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 18 TYR OH : rot -34:sc= 0.0577 USER MOD Set 1.2: A 46 CYS SG : rot -53:sc= -3.98! USER MOD Single : A 16 ASN : amide:sc= -0.0631 X(o=-0.063,f=-0.35) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ -109:sc= 0.82 (180deg=0.0155) 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 167:sc= -0.0232 (180deg=-0.339) USER MOD Single : A 72 GLN : amide:sc= -0.273 X(o=-0.27,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 202 N ASN A 16 -1.562 1.536 -6.131 1.00 0.00 N ATOM 203 CA ASN A 16 -0.615 2.373 -5.403 1.00 0.00 C ATOM 204 C ASN A 16 -0.509 1.932 -3.946 1.00 0.00 C ATOM 205 O ASN A 16 -1.361 1.198 -3.445 1.00 0.00 O ATOM 206 CB ASN A 16 -1.040 3.841 -5.472 1.00 0.00 C ATOM 207 CG ASN A 16 0.129 4.790 -5.301 1.00 0.00 C ATOM 208 OD1 ASN A 16 0.442 5.214 -4.188 1.00 0.00 O ATOM 209 ND2 ASN A 16 0.783 5.128 -6.407 1.00 0.00 N ATOM 0 HA ASN A 16 0.363 2.263 -5.871 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.522 4.032 -6.431 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.781 4.039 -4.697 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.579 5.763 -6.355 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.489 4.752 -7.308 1.00 0.00 H new ATOM 216 N ALA A 17 0.543 2.385 -3.271 1.00 0.00 N ATOM 217 CA ALA A 17 0.760 2.038 -1.872 1.00 0.00 C ATOM 218 C ALA A 17 -0.563 1.929 -1.122 1.00 0.00 C ATOM 219 O ALA A 17 -0.727 1.072 -0.255 1.00 0.00 O ATOM 220 CB ALA A 17 1.662 3.069 -1.208 1.00 0.00 C ATOM 0 H ALA A 17 1.258 2.993 -3.671 1.00 0.00 H new ATOM 0 HA ALA A 17 1.249 1.065 -1.835 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.816 2.798 -0.163 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.623 3.096 -1.722 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.193 4.052 -1.263 1.00 0.00 H new ATOM 226 N TYR A 18 -1.504 2.805 -1.461 1.00 0.00 N ATOM 227 CA TYR A 18 -2.812 2.809 -0.817 1.00 0.00 C ATOM 228 C TYR A 18 -3.554 1.503 -1.084 1.00 0.00 C ATOM 229 O TYR A 18 -4.123 0.901 -0.173 1.00 0.00 O ATOM 230 CB TYR A 18 -3.643 3.992 -1.313 1.00 0.00 C ATOM 231 CG TYR A 18 -4.993 4.108 -0.640 1.00 0.00 C ATOM 232 CD1 TYR A 18 -5.118 3.978 0.737 1.00 0.00 C ATOM 233 CD2 TYR A 18 -6.143 4.347 -1.383 1.00 0.00 C ATOM 234 CE1 TYR A 18 -6.349 4.082 1.356 1.00 0.00 C ATOM 235 CE2 TYR A 18 -7.378 4.453 -0.774 1.00 0.00 C ATOM 236 CZ TYR A 18 -7.476 4.320 0.596 1.00 0.00 C ATOM 237 OH TYR A 18 -8.704 4.425 1.208 1.00 0.00 O ATOM 0 H TYR A 18 -1.385 3.521 -2.178 1.00 0.00 H new ATOM 0 HA TYR A 18 -2.660 2.906 0.258 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -3.084 4.913 -1.148 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.790 3.897 -2.389 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.238 3.792 1.334 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.070 4.452 -2.455 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -6.429 3.978 2.428 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -8.262 4.639 -1.366 1.00 0.00 H new ATOM 0 HH TYR A 18 -8.737 3.822 1.980 1.00 0.00 H new ATOM 247 N TYR A 19 -3.544 1.072 -2.341 1.00 0.00 N ATOM 248 CA TYR A 19 -4.218 -0.161 -2.731 1.00 0.00 C ATOM 249 C TYR A 19 -3.536 -1.376 -2.108 1.00 0.00 C ATOM 250 O TYR A 19 -4.197 -2.292 -1.620 1.00 0.00 O ATOM 251 CB TYR A 19 -4.236 -0.297 -4.254 1.00 0.00 C ATOM 252 CG TYR A 19 -4.740 -1.639 -4.736 1.00 0.00 C ATOM 253 CD1 TYR A 19 -3.942 -2.773 -4.653 1.00 0.00 C ATOM 254 CD2 TYR A 19 -6.014 -1.772 -5.276 1.00 0.00 C ATOM 255 CE1 TYR A 19 -4.398 -4.001 -5.093 1.00 0.00 C ATOM 256 CE2 TYR A 19 -6.478 -2.996 -5.717 1.00 0.00 C ATOM 257 CZ TYR A 19 -5.667 -4.107 -5.624 1.00 0.00 C ATOM 258 OH TYR A 19 -6.126 -5.328 -6.063 1.00 0.00 O ATOM 0 H TYR A 19 -3.077 1.558 -3.107 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.244 -0.116 -2.365 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.864 0.489 -4.673 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.228 -0.138 -4.637 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.948 -2.694 -4.238 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.652 -0.904 -5.352 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.765 -4.873 -5.022 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.471 -3.082 -6.133 1.00 0.00 H new ATOM 0 HH TYR A 19 -7.038 -5.230 -6.407 1.00 0.00 H new ATOM 268 N PHE A 20 -2.206 -1.374 -2.129 1.00 0.00 N ATOM 269 CA PHE A 20 -1.432 -2.475 -1.568 1.00 0.00 C ATOM 270 C PHE A 20 -1.624 -2.560 -0.057 1.00 0.00 C ATOM 271 O PHE A 20 -1.742 -3.649 0.505 1.00 0.00 O ATOM 272 CB PHE A 20 0.052 -2.300 -1.896 1.00 0.00 C ATOM 273 CG PHE A 20 0.459 -2.940 -3.193 1.00 0.00 C ATOM 274 CD1 PHE A 20 -0.018 -2.456 -4.399 1.00 0.00 C ATOM 275 CD2 PHE A 20 1.319 -4.026 -3.204 1.00 0.00 C ATOM 276 CE1 PHE A 20 0.354 -3.043 -5.594 1.00 0.00 C ATOM 277 CE2 PHE A 20 1.695 -4.618 -4.396 1.00 0.00 C ATOM 278 CZ PHE A 20 1.212 -4.125 -5.592 1.00 0.00 C ATOM 0 H PHE A 20 -1.643 -0.623 -2.528 1.00 0.00 H new ATOM 0 HA PHE A 20 -1.789 -3.403 -2.014 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.284 -1.236 -1.937 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.647 -2.725 -1.088 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.689 -1.610 -4.406 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.700 -4.415 -2.271 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.026 -2.656 -6.528 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.365 -5.465 -4.391 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.505 -4.585 -6.524 1.00 0.00 H new ATOM 288 N PHE A 21 -1.654 -1.403 0.595 1.00 0.00 N ATOM 289 CA PHE A 21 -1.830 -1.345 2.042 1.00 0.00 C ATOM 290 C PHE A 21 -3.144 -2.001 2.457 1.00 0.00 C ATOM 291 O PHE A 21 -3.207 -2.712 3.461 1.00 0.00 O ATOM 292 CB PHE A 21 -1.798 0.107 2.524 1.00 0.00 C ATOM 293 CG PHE A 21 -2.364 0.293 3.903 1.00 0.00 C ATOM 294 CD1 PHE A 21 -1.685 -0.178 5.014 1.00 0.00 C ATOM 295 CD2 PHE A 21 -3.575 0.940 4.087 1.00 0.00 C ATOM 296 CE1 PHE A 21 -2.202 -0.008 6.285 1.00 0.00 C ATOM 297 CE2 PHE A 21 -4.097 1.114 5.355 1.00 0.00 C ATOM 298 CZ PHE A 21 -3.411 0.639 6.455 1.00 0.00 C ATOM 0 H PHE A 21 -1.559 -0.493 0.145 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.009 -1.892 2.504 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.768 0.463 2.512 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.358 0.727 1.823 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.740 -0.684 4.886 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.117 1.313 3.230 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.662 -0.380 7.143 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.041 1.621 5.485 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.818 0.773 7.446 1.00 0.00 H new ATOM 308 N VAL A 22 -4.192 -1.758 1.676 1.00 0.00 N ATOM 309 CA VAL A 22 -5.505 -2.325 1.961 1.00 0.00 C ATOM 310 C VAL A 22 -5.508 -3.836 1.754 1.00 0.00 C ATOM 311 O VAL A 22 -6.127 -4.575 2.518 1.00 0.00 O ATOM 312 CB VAL A 22 -6.594 -1.694 1.072 1.00 0.00 C ATOM 313 CG1 VAL A 22 -7.895 -2.472 1.187 1.00 0.00 C ATOM 314 CG2 VAL A 22 -6.802 -0.232 1.442 1.00 0.00 C ATOM 0 H VAL A 22 -4.157 -1.173 0.841 1.00 0.00 H new ATOM 0 HA VAL A 22 -5.725 -2.104 3.005 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.263 -1.739 0.034 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.652 -2.011 0.552 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.732 -3.502 0.869 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.235 -2.462 2.223 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.574 0.198 0.805 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.111 -0.161 2.485 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.870 0.315 1.302 1.00 0.00 H new ATOM 324 N GLN A 23 -4.813 -4.286 0.715 1.00 0.00 N ATOM 325 CA GLN A 23 -4.735 -5.709 0.407 1.00 0.00 C ATOM 326 C GLN A 23 -4.299 -6.507 1.630 1.00 0.00 C ATOM 327 O GLN A 23 -4.890 -7.537 1.954 1.00 0.00 O ATOM 328 CB GLN A 23 -3.762 -5.950 -0.748 1.00 0.00 C ATOM 329 CG GLN A 23 -3.928 -7.309 -1.410 1.00 0.00 C ATOM 330 CD GLN A 23 -2.682 -7.755 -2.149 1.00 0.00 C ATOM 331 OE1 GLN A 23 -1.680 -8.124 -1.535 1.00 0.00 O ATOM 332 NE2 GLN A 23 -2.736 -7.722 -3.474 1.00 0.00 N ATOM 0 H GLN A 23 -4.296 -3.686 0.072 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.729 -6.046 0.111 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.901 -5.171 -1.497 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.741 -5.858 -0.377 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.180 -8.050 -0.651 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.765 -7.269 -2.108 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -3.587 -7.409 -3.942 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -1.927 -8.009 -4.025 1.00 0.00 H new ATOM 341 N GLU A 24 -3.259 -6.026 2.306 1.00 0.00 N ATOM 342 CA GLU A 24 -2.744 -6.696 3.493 1.00 0.00 C ATOM 343 C GLU A 24 -3.624 -6.410 4.706 1.00 0.00 C ATOM 344 O GLU A 24 -3.290 -6.779 5.831 1.00 0.00 O ATOM 345 CB GLU A 24 -1.308 -6.251 3.774 1.00 0.00 C ATOM 346 CG GLU A 24 -0.267 -6.985 2.946 1.00 0.00 C ATOM 347 CD GLU A 24 -0.371 -8.492 3.084 1.00 0.00 C ATOM 348 OE1 GLU A 24 0.089 -9.025 4.115 1.00 0.00 O ATOM 349 OE2 GLU A 24 -0.910 -9.138 2.160 1.00 0.00 O ATOM 0 H GLU A 24 -2.758 -5.175 2.051 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.754 -7.770 3.305 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.224 -5.181 3.581 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.091 -6.402 4.831 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.382 -6.711 1.897 1.00 0.00 H new ATOM 0 HG3 GLU A 24 0.729 -6.663 3.252 1.00 0.00 H new ATOM 356 N LYS A 25 -4.751 -5.748 4.467 1.00 0.00 N ATOM 357 CA LYS A 25 -5.682 -5.411 5.539 1.00 0.00 C ATOM 358 C LYS A 25 -7.050 -6.037 5.288 1.00 0.00 C ATOM 359 O LYS A 25 -7.823 -6.255 6.220 1.00 0.00 O ATOM 360 CB LYS A 25 -5.820 -3.891 5.663 1.00 0.00 C ATOM 361 CG LYS A 25 -4.583 -3.212 6.225 1.00 0.00 C ATOM 362 CD LYS A 25 -4.550 -3.281 7.742 1.00 0.00 C ATOM 363 CE LYS A 25 -3.461 -2.387 8.317 1.00 0.00 C ATOM 364 NZ LYS A 25 -3.268 -2.618 9.775 1.00 0.00 N ATOM 0 H LYS A 25 -5.042 -5.434 3.541 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.284 -5.811 6.472 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.039 -3.473 4.680 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.672 -3.663 6.303 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.690 -3.687 5.819 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.563 -2.170 5.907 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.518 -2.980 8.142 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.381 -4.311 8.057 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.524 -2.573 7.792 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.720 -1.342 8.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.518 -1.991 10.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.155 -2.416 10.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.996 -3.609 9.936 1.00 0.00 H new ATOM 378 N ILE A 26 -7.341 -6.326 4.024 1.00 0.00 N ATOM 379 CA ILE A 26 -8.614 -6.930 3.652 1.00 0.00 C ATOM 380 C ILE A 26 -8.970 -8.081 4.586 1.00 0.00 C ATOM 381 O ILE A 26 -10.017 -8.089 5.233 1.00 0.00 O ATOM 382 CB ILE A 26 -8.589 -7.448 2.203 1.00 0.00 C ATOM 383 CG1 ILE A 26 -9.055 -6.355 1.238 1.00 0.00 C ATOM 384 CG2 ILE A 26 -9.462 -8.687 2.068 1.00 0.00 C ATOM 385 CD1 ILE A 26 -8.661 -6.609 -0.200 1.00 0.00 C ATOM 0 H ILE A 26 -6.712 -6.151 3.240 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.370 -6.150 3.737 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.564 -7.719 1.948 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.140 -6.267 1.299 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.639 -5.399 1.557 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -9.434 -9.041 1.038 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.090 -9.468 2.731 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.489 -8.440 2.339 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.024 -5.794 -0.826 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.575 -6.668 -0.275 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.099 -7.549 -0.537 1.00 0.00 H new ATOM 397 N PRO A 27 -8.077 -9.080 4.661 1.00 0.00 N ATOM 398 CA PRO A 27 -8.273 -10.255 5.515 1.00 0.00 C ATOM 399 C PRO A 27 -8.166 -9.917 6.998 1.00 0.00 C ATOM 400 O PRO A 27 -8.697 -10.635 7.846 1.00 0.00 O ATOM 401 CB PRO A 27 -7.136 -11.191 5.096 1.00 0.00 C ATOM 402 CG PRO A 27 -6.081 -10.288 4.558 1.00 0.00 C ATOM 403 CD PRO A 27 -6.807 -9.138 3.918 1.00 0.00 C ATOM 0 HA PRO A 27 -9.266 -10.687 5.393 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -6.767 -11.770 5.943 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -7.468 -11.905 4.342 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.423 -9.939 5.354 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.456 -10.808 3.832 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.246 -8.208 4.009 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -6.971 -9.309 2.854 1.00 0.00 H new ATOM 411 N GLU A 28 -7.478 -8.822 7.304 1.00 0.00 N ATOM 412 CA GLU A 28 -7.303 -8.391 8.685 1.00 0.00 C ATOM 413 C GLU A 28 -8.617 -7.878 9.266 1.00 0.00 C ATOM 414 O GLU A 28 -8.881 -8.022 10.460 1.00 0.00 O ATOM 415 CB GLU A 28 -6.234 -7.300 8.771 1.00 0.00 C ATOM 416 CG GLU A 28 -6.105 -6.682 10.154 1.00 0.00 C ATOM 417 CD GLU A 28 -5.404 -7.597 11.138 1.00 0.00 C ATOM 418 OE1 GLU A 28 -4.554 -8.400 10.701 1.00 0.00 O ATOM 419 OE2 GLU A 28 -5.704 -7.510 12.347 1.00 0.00 O ATOM 0 H GLU A 28 -7.033 -8.217 6.614 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.980 -9.253 9.269 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.272 -7.722 8.480 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.469 -6.515 8.052 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.554 -5.745 10.079 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.098 -6.439 10.533 1.00 0.00 H new ATOM 426 N LEU A 29 -9.438 -7.275 8.412 1.00 0.00 N ATOM 427 CA LEU A 29 -10.726 -6.738 8.839 1.00 0.00 C ATOM 428 C LEU A 29 -11.769 -7.845 8.945 1.00 0.00 C ATOM 429 O LEU A 29 -12.501 -7.930 9.932 1.00 0.00 O ATOM 430 CB LEU A 29 -11.202 -5.664 7.861 1.00 0.00 C ATOM 431 CG LEU A 29 -10.280 -4.456 7.688 1.00 0.00 C ATOM 432 CD1 LEU A 29 -10.621 -3.702 6.412 1.00 0.00 C ATOM 433 CD2 LEU A 29 -10.376 -3.535 8.896 1.00 0.00 C ATOM 0 H LEU A 29 -9.235 -7.146 7.421 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.597 -6.291 9.825 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -11.346 -6.128 6.885 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.177 -5.307 8.192 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.254 -4.815 7.610 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.955 -2.846 6.306 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -10.500 -4.364 5.555 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -11.653 -3.355 6.459 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.713 -2.681 8.756 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.402 -3.184 9.005 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -10.081 -4.080 9.793 1.00 0.00 H new ATOM 445 N ARG A 30 -11.832 -8.692 7.922 1.00 0.00 N ATOM 446 CA ARG A 30 -12.785 -9.795 7.900 1.00 0.00 C ATOM 447 C ARG A 30 -12.861 -10.475 9.265 1.00 0.00 C ATOM 448 O ARG A 30 -13.901 -11.013 9.643 1.00 0.00 O ATOM 449 CB ARG A 30 -12.392 -10.816 6.831 1.00 0.00 C ATOM 450 CG ARG A 30 -13.005 -10.536 5.468 1.00 0.00 C ATOM 451 CD ARG A 30 -12.432 -11.456 4.401 1.00 0.00 C ATOM 452 NE ARG A 30 -13.381 -11.693 3.316 1.00 0.00 N ATOM 453 CZ ARG A 30 -13.226 -12.640 2.398 1.00 0.00 C ATOM 454 NH1 ARG A 30 -12.165 -13.435 2.434 1.00 0.00 N ATOM 455 NH2 ARG A 30 -14.133 -12.794 1.442 1.00 0.00 N ATOM 0 H ARG A 30 -11.234 -8.635 7.098 1.00 0.00 H new ATOM 0 HA ARG A 30 -13.767 -9.388 7.660 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.306 -10.830 6.736 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -12.696 -11.810 7.160 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.086 -10.666 5.520 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.822 -9.498 5.192 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -11.520 -11.017 3.996 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -12.154 -12.408 4.854 1.00 0.00 H new ATOM 0 HE ARG A 30 -14.208 -11.099 3.260 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.466 -13.320 3.168 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.048 -14.162 1.728 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -14.950 -12.185 1.412 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -14.013 -13.522 0.737 1.00 0.00 H new ATOM 469 N ARG A 31 -11.752 -10.447 9.997 1.00 0.00 N ATOM 470 CA ARG A 31 -11.693 -11.062 11.317 1.00 0.00 C ATOM 471 C ARG A 31 -12.339 -10.162 12.366 1.00 0.00 C ATOM 472 O ARG A 31 -12.962 -10.642 13.313 1.00 0.00 O ATOM 473 CB ARG A 31 -10.241 -11.352 11.703 1.00 0.00 C ATOM 474 CG ARG A 31 -9.610 -12.476 10.898 1.00 0.00 C ATOM 475 CD ARG A 31 -9.885 -13.833 11.525 1.00 0.00 C ATOM 476 NE ARG A 31 -9.392 -13.913 12.897 1.00 0.00 N ATOM 477 CZ ARG A 31 -9.490 -15.001 13.652 1.00 0.00 C ATOM 478 NH1 ARG A 31 -10.060 -16.097 13.169 1.00 0.00 N ATOM 479 NH2 ARG A 31 -9.017 -14.996 14.891 1.00 0.00 N ATOM 0 H ARG A 31 -10.883 -10.005 9.698 1.00 0.00 H new ATOM 0 HA ARG A 31 -12.246 -12.000 11.278 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.651 -10.445 11.570 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.199 -11.607 12.762 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.999 -12.459 9.880 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.534 -12.317 10.830 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.958 -14.027 11.514 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.414 -14.612 10.925 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.948 -13.087 13.298 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.424 -16.105 12.216 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.134 -16.932 13.750 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.577 -14.155 15.266 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -9.093 -15.833 15.469 1.00 0.00 H new ATOM 493 N ARG A 32 -12.186 -8.853 12.191 1.00 0.00 N ATOM 494 CA ARG A 32 -12.752 -7.885 13.122 1.00 0.00 C ATOM 495 C ARG A 32 -14.277 -7.940 13.102 1.00 0.00 C ATOM 496 O ARG A 32 -14.926 -7.850 14.144 1.00 0.00 O ATOM 497 CB ARG A 32 -12.277 -6.473 12.777 1.00 0.00 C ATOM 498 CG ARG A 32 -10.882 -6.158 13.290 1.00 0.00 C ATOM 499 CD ARG A 32 -10.712 -4.672 13.568 1.00 0.00 C ATOM 500 NE ARG A 32 -11.505 -4.237 14.716 1.00 0.00 N ATOM 501 CZ ARG A 32 -11.813 -2.967 14.957 1.00 0.00 C ATOM 502 NH1 ARG A 32 -11.397 -2.014 14.136 1.00 0.00 N ATOM 503 NH2 ARG A 32 -12.538 -2.651 16.023 1.00 0.00 N ATOM 0 H ARG A 32 -11.674 -8.439 11.412 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.409 -8.140 14.125 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.294 -6.347 11.694 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.980 -5.751 13.193 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.692 -6.724 14.202 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.142 -6.479 12.556 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.660 -4.455 13.751 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.006 -4.102 12.687 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.840 -4.947 15.367 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.839 -2.254 13.317 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.635 -1.040 14.323 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.859 -3.383 16.657 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.775 -1.676 16.208 1.00 0.00 H new ATOM 517 N GLY A 33 -14.843 -8.086 11.907 1.00 0.00 N ATOM 518 CA GLY A 33 -16.286 -8.149 11.773 1.00 0.00 C ATOM 519 C GLY A 33 -16.835 -7.046 10.889 1.00 0.00 C ATOM 520 O GLY A 33 -17.847 -6.424 11.215 1.00 0.00 O ATOM 0 H GLY A 33 -14.327 -8.162 11.030 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.567 -9.117 11.358 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.743 -8.080 12.760 1.00 0.00 H new ATOM 524 N LEU A 34 -16.167 -6.802 9.767 1.00 0.00 N ATOM 525 CA LEU A 34 -16.591 -5.766 8.833 1.00 0.00 C ATOM 526 C LEU A 34 -16.802 -6.344 7.437 1.00 0.00 C ATOM 527 O LEU A 34 -16.032 -7.180 6.963 1.00 0.00 O ATOM 528 CB LEU A 34 -15.556 -4.641 8.782 1.00 0.00 C ATOM 529 CG LEU A 34 -15.327 -3.879 10.088 1.00 0.00 C ATOM 530 CD1 LEU A 34 -14.110 -2.975 9.973 1.00 0.00 C ATOM 531 CD2 LEU A 34 -16.562 -3.070 10.455 1.00 0.00 C ATOM 0 H LEU A 34 -15.329 -7.308 9.482 1.00 0.00 H new ATOM 0 HA LEU A 34 -17.540 -5.361 9.185 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -14.604 -5.064 8.460 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -15.862 -3.927 8.017 1.00 0.00 H new ATOM 0 HG LEU A 34 -15.141 -4.603 10.881 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -13.963 -2.441 10.912 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.228 -3.578 9.757 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -14.265 -2.257 9.168 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -16.382 -2.534 11.387 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -16.778 -2.355 9.661 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -17.412 -3.741 10.581 1.00 0.00 H new ATOM 543 N PRO A 35 -17.866 -5.886 6.761 1.00 0.00 N ATOM 544 CA PRO A 35 -18.200 -6.342 5.409 1.00 0.00 C ATOM 545 C PRO A 35 -17.202 -5.846 4.367 1.00 0.00 C ATOM 546 O PRO A 35 -17.359 -4.758 3.813 1.00 0.00 O ATOM 547 CB PRO A 35 -19.582 -5.732 5.159 1.00 0.00 C ATOM 548 CG PRO A 35 -19.633 -4.536 6.046 1.00 0.00 C ATOM 549 CD PRO A 35 -18.825 -4.890 7.265 1.00 0.00 C ATOM 0 HA PRO A 35 -18.178 -7.429 5.329 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -19.709 -5.455 4.113 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -20.376 -6.438 5.400 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -19.220 -3.660 5.545 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -20.661 -4.294 6.316 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -18.319 -4.018 7.679 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -19.451 -5.300 8.057 1.00 0.00 H new ATOM 557 N VAL A 36 -16.178 -6.652 4.104 1.00 0.00 N ATOM 558 CA VAL A 36 -15.157 -6.295 3.128 1.00 0.00 C ATOM 559 C VAL A 36 -14.802 -7.486 2.244 1.00 0.00 C ATOM 560 O VAL A 36 -14.342 -8.518 2.731 1.00 0.00 O ATOM 561 CB VAL A 36 -13.878 -5.780 3.815 1.00 0.00 C ATOM 562 CG1 VAL A 36 -14.078 -4.361 4.323 1.00 0.00 C ATOM 563 CG2 VAL A 36 -13.474 -6.710 4.951 1.00 0.00 C ATOM 0 H VAL A 36 -16.034 -7.556 4.554 1.00 0.00 H new ATOM 0 HA VAL A 36 -15.574 -5.499 2.511 1.00 0.00 H new ATOM 0 HB VAL A 36 -13.072 -5.766 3.081 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -13.164 -4.015 4.805 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -14.317 -3.705 3.486 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -14.896 -4.344 5.043 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -12.569 -6.332 5.426 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -14.277 -6.757 5.686 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -13.286 -7.708 4.555 1.00 0.00 H new ATOM 573 N ALA A 37 -15.018 -7.334 0.941 1.00 0.00 N ATOM 574 CA ALA A 37 -14.718 -8.395 -0.011 1.00 0.00 C ATOM 575 C ALA A 37 -13.455 -8.080 -0.806 1.00 0.00 C ATOM 576 O ALA A 37 -12.658 -8.970 -1.101 1.00 0.00 O ATOM 577 CB ALA A 37 -15.895 -8.608 -0.951 1.00 0.00 C ATOM 0 H ALA A 37 -15.400 -6.486 0.522 1.00 0.00 H new ATOM 0 HA ALA A 37 -14.543 -9.313 0.550 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -15.657 -9.404 -1.657 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -16.776 -8.887 -0.373 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -16.096 -7.686 -1.497 1.00 0.00 H new ATOM 583 N ARG A 38 -13.280 -6.808 -1.149 1.00 0.00 N ATOM 584 CA ARG A 38 -12.115 -6.375 -1.911 1.00 0.00 C ATOM 585 C ARG A 38 -11.560 -5.065 -1.361 1.00 0.00 C ATOM 586 O ARG A 38 -12.055 -4.540 -0.362 1.00 0.00 O ATOM 587 CB ARG A 38 -12.478 -6.207 -3.387 1.00 0.00 C ATOM 588 CG ARG A 38 -13.495 -5.107 -3.643 1.00 0.00 C ATOM 589 CD ARG A 38 -13.577 -4.757 -5.121 1.00 0.00 C ATOM 590 NE ARG A 38 -13.902 -5.921 -5.941 1.00 0.00 N ATOM 591 CZ ARG A 38 -14.312 -5.839 -7.202 1.00 0.00 C ATOM 592 NH1 ARG A 38 -14.447 -4.656 -7.784 1.00 0.00 N ATOM 593 NH2 ARG A 38 -14.587 -6.944 -7.884 1.00 0.00 N ATOM 0 H ARG A 38 -13.930 -6.059 -0.911 1.00 0.00 H new ATOM 0 HA ARG A 38 -11.347 -7.142 -1.817 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -11.572 -5.991 -3.953 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -12.873 -7.150 -3.765 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -14.475 -5.426 -3.289 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -13.224 -4.219 -3.072 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -14.333 -3.986 -5.270 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -12.625 -4.337 -5.448 1.00 0.00 H new ATOM 0 HE ARG A 38 -13.809 -6.847 -5.523 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -14.236 -3.805 -7.264 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -14.762 -4.597 -8.752 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -14.484 -7.856 -7.440 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -14.902 -6.881 -8.852 1.00 0.00 H new ATOM 607 N VAL A 39 -10.530 -4.542 -2.017 1.00 0.00 N ATOM 608 CA VAL A 39 -9.908 -3.293 -1.594 1.00 0.00 C ATOM 609 C VAL A 39 -10.920 -2.153 -1.581 1.00 0.00 C ATOM 610 O VAL A 39 -11.002 -1.393 -0.616 1.00 0.00 O ATOM 611 CB VAL A 39 -8.733 -2.912 -2.513 1.00 0.00 C ATOM 612 CG1 VAL A 39 -8.174 -1.550 -2.128 1.00 0.00 C ATOM 613 CG2 VAL A 39 -7.648 -3.977 -2.460 1.00 0.00 C ATOM 0 H VAL A 39 -10.108 -4.964 -2.844 1.00 0.00 H new ATOM 0 HA VAL A 39 -9.532 -3.452 -0.584 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.100 -2.851 -3.537 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.344 -1.297 -2.788 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -8.955 -0.796 -2.222 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -7.821 -1.580 -1.097 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.825 -3.691 -3.116 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.281 -4.072 -1.438 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.059 -4.932 -2.788 1.00 0.00 H new ATOM 623 N ALA A 40 -11.689 -2.039 -2.658 1.00 0.00 N ATOM 624 CA ALA A 40 -12.698 -0.993 -2.770 1.00 0.00 C ATOM 625 C ALA A 40 -13.567 -0.932 -1.519 1.00 0.00 C ATOM 626 O ALA A 40 -14.143 0.108 -1.201 1.00 0.00 O ATOM 627 CB ALA A 40 -13.559 -1.220 -4.004 1.00 0.00 C ATOM 0 H ALA A 40 -11.633 -2.659 -3.466 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.185 -0.037 -2.870 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -14.308 -0.431 -4.075 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -12.930 -1.204 -4.894 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -14.056 -2.187 -3.928 1.00 0.00 H new ATOM 633 N ASP A 41 -13.658 -2.054 -0.813 1.00 0.00 N ATOM 634 CA ASP A 41 -14.457 -2.129 0.404 1.00 0.00 C ATOM 635 C ASP A 41 -13.655 -1.653 1.611 1.00 0.00 C ATOM 636 O ASP A 41 -14.181 -0.968 2.488 1.00 0.00 O ATOM 637 CB ASP A 41 -14.946 -3.559 0.633 1.00 0.00 C ATOM 638 CG ASP A 41 -16.214 -3.868 -0.138 1.00 0.00 C ATOM 639 OD1 ASP A 41 -16.110 -4.243 -1.325 1.00 0.00 O ATOM 640 OD2 ASP A 41 -17.310 -3.735 0.445 1.00 0.00 O ATOM 0 H ASP A 41 -13.188 -2.924 -1.063 1.00 0.00 H new ATOM 0 HA ASP A 41 -15.320 -1.474 0.282 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -14.165 -4.259 0.337 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -15.125 -3.713 1.697 1.00 0.00 H new ATOM 645 N ALA A 42 -12.378 -2.021 1.649 1.00 0.00 N ATOM 646 CA ALA A 42 -11.504 -1.630 2.748 1.00 0.00 C ATOM 647 C ALA A 42 -10.871 -0.267 2.488 1.00 0.00 C ATOM 648 O ALA A 42 -9.956 0.148 3.199 1.00 0.00 O ATOM 649 CB ALA A 42 -10.425 -2.682 2.962 1.00 0.00 C ATOM 0 H ALA A 42 -11.927 -2.589 0.932 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.109 -1.554 3.652 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -9.779 -2.378 3.786 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -10.891 -3.638 3.200 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -9.831 -2.784 2.054 1.00 0.00 H new ATOM 655 N ILE A 43 -11.366 0.425 1.467 1.00 0.00 N ATOM 656 CA ILE A 43 -10.849 1.741 1.116 1.00 0.00 C ATOM 657 C ILE A 43 -11.196 2.771 2.186 1.00 0.00 C ATOM 658 O ILE A 43 -10.324 3.417 2.767 1.00 0.00 O ATOM 659 CB ILE A 43 -11.403 2.220 -0.239 1.00 0.00 C ATOM 660 CG1 ILE A 43 -10.481 1.774 -1.377 1.00 0.00 C ATOM 661 CG2 ILE A 43 -11.563 3.733 -0.242 1.00 0.00 C ATOM 662 CD1 ILE A 43 -10.906 2.288 -2.735 1.00 0.00 C ATOM 0 H ILE A 43 -12.124 0.096 0.869 1.00 0.00 H new ATOM 0 HA ILE A 43 -9.766 1.646 1.044 1.00 0.00 H new ATOM 0 HB ILE A 43 -12.384 1.771 -0.393 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.468 2.117 -1.168 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -10.450 0.685 -1.403 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -11.955 4.055 -1.206 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -12.254 4.027 0.548 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -10.594 4.202 -0.069 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -10.208 1.933 -3.493 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -11.907 1.924 -2.965 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -10.910 3.378 -2.727 1.00 0.00 H new ATOM 674 N PRO A 44 -12.500 2.929 2.455 1.00 0.00 N ATOM 675 CA PRO A 44 -12.993 3.878 3.458 1.00 0.00 C ATOM 676 C PRO A 44 -12.651 3.446 4.881 1.00 0.00 C ATOM 677 O PRO A 44 -12.267 4.268 5.713 1.00 0.00 O ATOM 678 CB PRO A 44 -14.509 3.865 3.245 1.00 0.00 C ATOM 679 CG PRO A 44 -14.794 2.533 2.642 1.00 0.00 C ATOM 680 CD PRO A 44 -13.595 2.193 1.801 1.00 0.00 C ATOM 0 HA PRO A 44 -12.542 4.864 3.343 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -15.042 3.996 4.187 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -14.823 4.674 2.585 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.954 1.781 3.415 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.699 2.565 2.036 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -13.405 1.120 1.787 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.728 2.507 0.766 1.00 0.00 H new ATOM 688 N TYR A 45 -12.793 2.155 5.151 1.00 0.00 N ATOM 689 CA TYR A 45 -12.501 1.615 6.474 1.00 0.00 C ATOM 690 C TYR A 45 -11.026 1.792 6.822 1.00 0.00 C ATOM 691 O TYR A 45 -10.611 1.549 7.956 1.00 0.00 O ATOM 692 CB TYR A 45 -12.877 0.134 6.539 1.00 0.00 C ATOM 693 CG TYR A 45 -14.333 -0.136 6.232 1.00 0.00 C ATOM 694 CD1 TYR A 45 -15.342 0.537 6.909 1.00 0.00 C ATOM 695 CD2 TYR A 45 -14.700 -1.061 5.263 1.00 0.00 C ATOM 696 CE1 TYR A 45 -16.673 0.294 6.633 1.00 0.00 C ATOM 697 CE2 TYR A 45 -16.028 -1.310 4.978 1.00 0.00 C ATOM 698 CZ TYR A 45 -17.012 -0.631 5.667 1.00 0.00 C ATOM 699 OH TYR A 45 -18.336 -0.875 5.387 1.00 0.00 O ATOM 0 H TYR A 45 -13.108 1.462 4.472 1.00 0.00 H new ATOM 0 HA TYR A 45 -13.096 2.166 7.202 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -12.257 -0.421 5.835 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -12.648 -0.247 7.534 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -15.081 1.263 7.665 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -13.933 -1.595 4.723 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -17.445 0.825 7.170 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -16.295 -2.032 4.220 1.00 0.00 H new ATOM 0 HH TYR A 45 -18.402 -1.552 4.682 1.00 0.00 H new ATOM 709 N CYS A 46 -10.241 2.216 5.838 1.00 0.00 N ATOM 710 CA CYS A 46 -8.811 2.426 6.039 1.00 0.00 C ATOM 711 C CYS A 46 -8.424 3.868 5.723 1.00 0.00 C ATOM 712 O CYS A 46 -7.386 4.354 6.171 1.00 0.00 O ATOM 713 CB CYS A 46 -8.005 1.466 5.162 1.00 0.00 C ATOM 714 SG CYS A 46 -7.789 2.026 3.457 1.00 0.00 S ATOM 0 H CYS A 46 -10.569 2.421 4.894 1.00 0.00 H new ATOM 0 HA CYS A 46 -8.583 2.228 7.086 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -7.023 1.318 5.611 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -8.501 0.495 5.154 1.00 0.00 H new ATOM 0 HG CYS A 46 -8.950 2.300 2.940 1.00 0.00 H new ATOM 720 N SER A 47 -9.265 4.544 4.946 1.00 0.00 N ATOM 721 CA SER A 47 -9.008 5.928 4.566 1.00 0.00 C ATOM 722 C SER A 47 -8.346 6.692 5.708 1.00 0.00 C ATOM 723 O SER A 47 -7.517 7.572 5.482 1.00 0.00 O ATOM 724 CB SER A 47 -10.313 6.619 4.163 1.00 0.00 C ATOM 725 OG SER A 47 -10.127 8.017 4.021 1.00 0.00 O ATOM 0 H SER A 47 -10.129 4.156 4.568 1.00 0.00 H new ATOM 0 HA SER A 47 -8.329 5.924 3.714 1.00 0.00 H new ATOM 0 HB2 SER A 47 -10.675 6.200 3.224 1.00 0.00 H new ATOM 0 HB3 SER A 47 -11.078 6.425 4.915 1.00 0.00 H new ATOM 0 HG SER A 47 -10.975 8.435 3.762 1.00 0.00 H new ATOM 731 N SER A 48 -8.721 6.348 6.937 1.00 0.00 N ATOM 732 CA SER A 48 -8.167 7.003 8.116 1.00 0.00 C ATOM 733 C SER A 48 -6.871 6.328 8.555 1.00 0.00 C ATOM 734 O SER A 48 -5.909 6.996 8.933 1.00 0.00 O ATOM 735 CB SER A 48 -9.181 6.980 9.262 1.00 0.00 C ATOM 736 OG SER A 48 -9.499 5.650 9.634 1.00 0.00 O ATOM 0 H SER A 48 -9.406 5.620 7.141 1.00 0.00 H new ATOM 0 HA SER A 48 -7.946 8.038 7.856 1.00 0.00 H new ATOM 0 HB2 SER A 48 -8.776 7.514 10.121 1.00 0.00 H new ATOM 0 HB3 SER A 48 -10.088 7.503 8.960 1.00 0.00 H new ATOM 0 HG SER A 48 -10.147 5.662 10.369 1.00 0.00 H new ATOM 742 N ASP A 49 -6.855 5.002 8.499 1.00 0.00 N ATOM 743 CA ASP A 49 -5.678 4.234 8.890 1.00 0.00 C ATOM 744 C ASP A 49 -4.476 4.607 8.027 1.00 0.00 C ATOM 745 O ASP A 49 -3.364 4.770 8.530 1.00 0.00 O ATOM 746 CB ASP A 49 -5.959 2.735 8.776 1.00 0.00 C ATOM 747 CG ASP A 49 -5.109 1.914 9.726 1.00 0.00 C ATOM 748 OD1 ASP A 49 -4.050 2.414 10.158 1.00 0.00 O ATOM 749 OD2 ASP A 49 -5.506 0.771 10.038 1.00 0.00 O ATOM 0 H ASP A 49 -7.644 4.435 8.187 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.446 4.473 9.928 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.013 2.549 8.983 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.772 2.410 7.752 1.00 0.00 H new ATOM 754 N TRP A 50 -4.707 4.737 6.725 1.00 0.00 N ATOM 755 CA TRP A 50 -3.643 5.089 5.792 1.00 0.00 C ATOM 756 C TRP A 50 -2.991 6.411 6.183 1.00 0.00 C ATOM 757 O TRP A 50 -1.774 6.564 6.091 1.00 0.00 O ATOM 758 CB TRP A 50 -4.194 5.180 4.368 1.00 0.00 C ATOM 759 CG TRP A 50 -3.181 5.644 3.367 1.00 0.00 C ATOM 760 CD1 TRP A 50 -3.171 6.838 2.704 1.00 0.00 C ATOM 761 CD2 TRP A 50 -2.031 4.922 2.914 1.00 0.00 C ATOM 762 NE1 TRP A 50 -2.084 6.901 1.866 1.00 0.00 N ATOM 763 CE2 TRP A 50 -1.368 5.739 1.977 1.00 0.00 C ATOM 764 CE3 TRP A 50 -1.495 3.666 3.210 1.00 0.00 C ATOM 765 CZ2 TRP A 50 -0.199 5.338 1.335 1.00 0.00 C ATOM 766 CZ3 TRP A 50 -0.335 3.269 2.571 1.00 0.00 C ATOM 767 CH2 TRP A 50 0.303 4.103 1.643 1.00 0.00 C ATOM 0 H TRP A 50 -5.621 4.604 6.292 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.886 4.306 5.832 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -4.569 4.201 4.068 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -5.043 5.863 4.358 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -3.909 7.618 2.821 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -1.848 7.686 1.259 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -1.978 3.017 3.925 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 0.294 5.979 0.619 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 0.087 2.299 2.791 1.00 0.00 H new ATOM 0 HH2 TRP A 50 1.209 3.764 1.162 1.00 0.00 H new ATOM 778 N ALA A 51 -3.809 7.363 6.619 1.00 0.00 N ATOM 779 CA ALA A 51 -3.310 8.671 7.026 1.00 0.00 C ATOM 780 C ALA A 51 -2.456 8.565 8.285 1.00 0.00 C ATOM 781 O ALA A 51 -1.652 9.450 8.578 1.00 0.00 O ATOM 782 CB ALA A 51 -4.469 9.631 7.251 1.00 0.00 C ATOM 0 H ALA A 51 -4.820 7.253 6.700 1.00 0.00 H new ATOM 0 HA ALA A 51 -2.682 9.059 6.224 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.082 10.604 7.554 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.037 9.739 6.327 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.119 9.239 8.033 1.00 0.00 H new ATOM 788 N LEU A 52 -2.638 7.480 9.027 1.00 0.00 N ATOM 789 CA LEU A 52 -1.885 7.259 10.258 1.00 0.00 C ATOM 790 C LEU A 52 -0.473 6.766 9.951 1.00 0.00 C ATOM 791 O LEU A 52 0.456 6.986 10.729 1.00 0.00 O ATOM 792 CB LEU A 52 -2.608 6.247 11.148 1.00 0.00 C ATOM 793 CG LEU A 52 -3.975 6.677 11.680 1.00 0.00 C ATOM 794 CD1 LEU A 52 -4.678 5.509 12.354 1.00 0.00 C ATOM 795 CD2 LEU A 52 -3.828 7.843 12.647 1.00 0.00 C ATOM 0 H LEU A 52 -3.300 6.738 8.799 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.812 8.210 10.786 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.734 5.323 10.584 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.966 6.017 11.998 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.585 7.004 10.837 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.649 5.835 12.726 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.817 4.703 11.633 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.072 5.151 13.186 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.811 8.136 13.016 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.200 7.543 13.486 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.367 8.686 12.133 1.00 0.00 H new ATOM 807 N LEU A 53 -0.320 6.100 8.811 1.00 0.00 N ATOM 808 CA LEU A 53 0.979 5.578 8.400 1.00 0.00 C ATOM 809 C LEU A 53 2.012 6.697 8.308 1.00 0.00 C ATOM 810 O LEU A 53 1.660 7.873 8.208 1.00 0.00 O ATOM 811 CB LEU A 53 0.859 4.867 7.051 1.00 0.00 C ATOM 812 CG LEU A 53 0.364 3.421 7.095 1.00 0.00 C ATOM 813 CD1 LEU A 53 -0.257 3.028 5.763 1.00 0.00 C ATOM 814 CD2 LEU A 53 1.502 2.478 7.455 1.00 0.00 C ATOM 0 H LEU A 53 -1.078 5.909 8.156 1.00 0.00 H new ATOM 0 HA LEU A 53 1.312 4.864 9.153 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.182 5.442 6.419 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.836 4.881 6.568 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.402 3.343 7.866 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -0.603 1.996 5.814 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -1.101 3.684 5.547 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.487 3.123 4.972 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.131 1.453 7.482 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.292 2.559 6.708 1.00 0.00 H new ATOM 0 HD23 LEU A 53 1.900 2.745 8.434 1.00 0.00 H new ATOM 826 N ARG A 54 3.286 6.322 8.341 1.00 0.00 N ATOM 827 CA ARG A 54 4.370 7.294 8.261 1.00 0.00 C ATOM 828 C ARG A 54 4.968 7.327 6.858 1.00 0.00 C ATOM 829 O ARG A 54 4.914 6.338 6.127 1.00 0.00 O ATOM 830 CB ARG A 54 5.458 6.960 9.284 1.00 0.00 C ATOM 831 CG ARG A 54 4.918 6.645 10.669 1.00 0.00 C ATOM 832 CD ARG A 54 6.003 6.754 11.728 1.00 0.00 C ATOM 833 NE ARG A 54 5.461 6.641 13.080 1.00 0.00 N ATOM 834 CZ ARG A 54 6.216 6.542 14.169 1.00 0.00 C ATOM 835 NH1 ARG A 54 7.537 6.541 14.065 1.00 0.00 N ATOM 836 NH2 ARG A 54 5.648 6.443 15.363 1.00 0.00 N ATOM 0 H ARG A 54 3.593 5.353 8.423 1.00 0.00 H new ATOM 0 HA ARG A 54 3.960 8.279 8.485 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.032 6.106 8.925 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.148 7.801 9.355 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.105 7.330 10.908 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.500 5.638 10.677 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.745 5.972 11.568 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.518 7.709 11.622 1.00 0.00 H new ATOM 0 HE ARG A 54 4.447 6.638 13.194 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.976 6.616 13.148 1.00 0.00 H new ATOM 0 HH12 ARG A 54 8.114 6.465 14.902 1.00 0.00 H new ATOM 0 HH21 ARG A 54 4.631 6.443 15.446 1.00 0.00 H new ATOM 0 HH22 ARG A 54 6.228 6.367 16.199 1.00 0.00 H new ATOM 850 N GLU A 55 5.537 8.469 6.489 1.00 0.00 N ATOM 851 CA GLU A 55 6.144 8.631 5.173 1.00 0.00 C ATOM 852 C GLU A 55 6.919 7.378 4.774 1.00 0.00 C ATOM 853 O GLU A 55 6.778 6.879 3.658 1.00 0.00 O ATOM 854 CB GLU A 55 7.075 9.845 5.161 1.00 0.00 C ATOM 855 CG GLU A 55 6.341 11.175 5.219 1.00 0.00 C ATOM 856 CD GLU A 55 5.979 11.580 6.634 1.00 0.00 C ATOM 857 OE1 GLU A 55 6.830 12.196 7.310 1.00 0.00 O ATOM 858 OE2 GLU A 55 4.846 11.283 7.065 1.00 0.00 O ATOM 0 H GLU A 55 5.591 9.297 7.083 1.00 0.00 H new ATOM 0 HA GLU A 55 5.344 8.789 4.450 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.756 9.778 6.009 1.00 0.00 H new ATOM 0 HB3 GLU A 55 7.685 9.815 4.258 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.964 11.949 4.772 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.433 11.111 4.620 1.00 0.00 H new ATOM 865 N GLU A 56 7.737 6.878 5.695 1.00 0.00 N ATOM 866 CA GLU A 56 8.535 5.684 5.438 1.00 0.00 C ATOM 867 C GLU A 56 7.653 4.530 4.972 1.00 0.00 C ATOM 868 O GLU A 56 7.935 3.889 3.959 1.00 0.00 O ATOM 869 CB GLU A 56 9.303 5.278 6.697 1.00 0.00 C ATOM 870 CG GLU A 56 10.022 6.434 7.372 1.00 0.00 C ATOM 871 CD GLU A 56 9.153 7.146 8.390 1.00 0.00 C ATOM 872 OE1 GLU A 56 8.957 6.593 9.492 1.00 0.00 O ATOM 873 OE2 GLU A 56 8.670 8.257 8.085 1.00 0.00 O ATOM 0 H GLU A 56 7.865 7.280 6.624 1.00 0.00 H new ATOM 0 HA GLU A 56 9.247 5.916 4.646 1.00 0.00 H new ATOM 0 HB2 GLU A 56 8.608 4.829 7.407 1.00 0.00 H new ATOM 0 HB3 GLU A 56 10.032 4.511 6.436 1.00 0.00 H new ATOM 0 HG2 GLU A 56 10.920 6.061 7.864 1.00 0.00 H new ATOM 0 HG3 GLU A 56 10.347 7.147 6.614 1.00 0.00 H new ATOM 880 N GLU A 57 6.585 4.270 5.719 1.00 0.00 N ATOM 881 CA GLU A 57 5.662 3.192 5.383 1.00 0.00 C ATOM 882 C GLU A 57 5.061 3.402 3.997 1.00 0.00 C ATOM 883 O GLU A 57 5.106 2.513 3.146 1.00 0.00 O ATOM 884 CB GLU A 57 4.547 3.101 6.426 1.00 0.00 C ATOM 885 CG GLU A 57 5.048 3.156 7.860 1.00 0.00 C ATOM 886 CD GLU A 57 6.084 2.089 8.158 1.00 0.00 C ATOM 887 OE1 GLU A 57 5.897 0.940 7.705 1.00 0.00 O ATOM 888 OE2 GLU A 57 7.080 2.403 8.841 1.00 0.00 O ATOM 0 H GLU A 57 6.337 4.791 6.560 1.00 0.00 H new ATOM 0 HA GLU A 57 6.223 2.257 5.379 1.00 0.00 H new ATOM 0 HB2 GLU A 57 3.843 3.917 6.265 1.00 0.00 H new ATOM 0 HB3 GLU A 57 3.997 2.172 6.278 1.00 0.00 H new ATOM 0 HG2 GLU A 57 5.478 4.139 8.053 1.00 0.00 H new ATOM 0 HG3 GLU A 57 4.205 3.038 8.540 1.00 0.00 H new ATOM 895 N LYS A 58 4.497 4.585 3.776 1.00 0.00 N ATOM 896 CA LYS A 58 3.887 4.915 2.494 1.00 0.00 C ATOM 897 C LYS A 58 4.849 4.632 1.345 1.00 0.00 C ATOM 898 O LYS A 58 4.475 4.014 0.348 1.00 0.00 O ATOM 899 CB LYS A 58 3.465 6.386 2.470 1.00 0.00 C ATOM 900 CG LYS A 58 2.658 6.806 3.686 1.00 0.00 C ATOM 901 CD LYS A 58 1.809 8.033 3.394 1.00 0.00 C ATOM 902 CE LYS A 58 0.714 8.214 4.435 1.00 0.00 C ATOM 903 NZ LYS A 58 1.178 9.024 5.594 1.00 0.00 N ATOM 0 H LYS A 58 4.450 5.332 4.469 1.00 0.00 H new ATOM 0 HA LYS A 58 3.004 4.288 2.368 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.356 7.010 2.402 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.876 6.572 1.572 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.015 5.983 3.999 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.332 7.018 4.516 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.443 8.919 3.374 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.360 7.939 2.405 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.147 8.698 3.975 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.381 7.237 4.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.278 8.411 6.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 2.097 9.456 5.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 0.484 9.772 5.795 1.00 0.00 H new ATOM 917 N GLU A 59 6.089 5.088 1.491 1.00 0.00 N ATOM 918 CA GLU A 59 7.104 4.883 0.465 1.00 0.00 C ATOM 919 C GLU A 59 7.314 3.395 0.197 1.00 0.00 C ATOM 920 O GLU A 59 7.240 2.941 -0.945 1.00 0.00 O ATOM 921 CB GLU A 59 8.425 5.528 0.886 1.00 0.00 C ATOM 922 CG GLU A 59 9.296 5.956 -0.285 1.00 0.00 C ATOM 923 CD GLU A 59 10.663 6.445 0.152 1.00 0.00 C ATOM 924 OE1 GLU A 59 10.724 7.449 0.893 1.00 0.00 O ATOM 925 OE2 GLU A 59 11.671 5.824 -0.245 1.00 0.00 O ATOM 0 H GLU A 59 6.415 5.602 2.310 1.00 0.00 H new ATOM 0 HA GLU A 59 6.755 5.354 -0.454 1.00 0.00 H new ATOM 0 HB2 GLU A 59 8.213 6.398 1.507 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.982 4.824 1.504 1.00 0.00 H new ATOM 0 HG2 GLU A 59 9.417 5.116 -0.969 1.00 0.00 H new ATOM 0 HG3 GLU A 59 8.791 6.748 -0.838 1.00 0.00 H new ATOM 932 N LYS A 60 7.578 2.641 1.258 1.00 0.00 N ATOM 933 CA LYS A 60 7.798 1.204 1.141 1.00 0.00 C ATOM 934 C LYS A 60 6.690 0.548 0.324 1.00 0.00 C ATOM 935 O LYS A 60 6.954 -0.130 -0.668 1.00 0.00 O ATOM 936 CB LYS A 60 7.872 0.564 2.528 1.00 0.00 C ATOM 937 CG LYS A 60 7.651 -0.939 2.517 1.00 0.00 C ATOM 938 CD LYS A 60 7.509 -1.493 3.925 1.00 0.00 C ATOM 939 CE LYS A 60 6.082 -1.357 4.435 1.00 0.00 C ATOM 940 NZ LYS A 60 5.927 -1.917 5.806 1.00 0.00 N ATOM 0 H LYS A 60 7.645 3.001 2.210 1.00 0.00 H new ATOM 0 HA LYS A 60 8.745 1.048 0.625 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.848 0.776 2.965 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.126 1.028 3.173 1.00 0.00 H new ATOM 0 HG2 LYS A 60 6.755 -1.172 1.942 1.00 0.00 H new ATOM 0 HG3 LYS A 60 8.487 -1.427 2.016 1.00 0.00 H new ATOM 0 HD2 LYS A 60 7.802 -2.543 3.936 1.00 0.00 H new ATOM 0 HD3 LYS A 60 8.188 -0.966 4.595 1.00 0.00 H new ATOM 0 HE2 LYS A 60 5.796 -0.305 4.438 1.00 0.00 H new ATOM 0 HE3 LYS A 60 5.403 -1.870 3.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 4.941 -1.805 6.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 6.175 -2.927 5.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 6.556 -1.411 6.461 1.00 0.00 H new ATOM 954 N TYR A 61 5.447 0.756 0.747 1.00 0.00 N ATOM 955 CA TYR A 61 4.299 0.184 0.057 1.00 0.00 C ATOM 956 C TYR A 61 4.291 0.588 -1.415 1.00 0.00 C ATOM 957 O TYR A 61 4.023 -0.230 -2.293 1.00 0.00 O ATOM 958 CB TYR A 61 2.999 0.632 0.727 1.00 0.00 C ATOM 959 CG TYR A 61 2.579 -0.246 1.883 1.00 0.00 C ATOM 960 CD1 TYR A 61 1.927 -1.454 1.664 1.00 0.00 C ATOM 961 CD2 TYR A 61 2.836 0.130 3.196 1.00 0.00 C ATOM 962 CE1 TYR A 61 1.542 -2.259 2.718 1.00 0.00 C ATOM 963 CE2 TYR A 61 2.456 -0.670 4.256 1.00 0.00 C ATOM 964 CZ TYR A 61 1.808 -1.863 4.012 1.00 0.00 C ATOM 965 OH TYR A 61 1.428 -2.664 5.064 1.00 0.00 O ATOM 0 H TYR A 61 5.210 1.317 1.565 1.00 0.00 H new ATOM 0 HA TYR A 61 4.375 -0.902 0.117 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.118 1.655 1.084 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.202 0.644 -0.017 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.718 -1.768 0.652 1.00 0.00 H new ATOM 0 HD2 TYR A 61 3.342 1.064 3.391 1.00 0.00 H new ATOM 0 HE1 TYR A 61 1.035 -3.194 2.530 1.00 0.00 H new ATOM 0 HE2 TYR A 61 2.665 -0.363 5.270 1.00 0.00 H new ATOM 0 HH TYR A 61 1.690 -2.241 5.908 1.00 0.00 H new ATOM 975 N ALA A 62 4.588 1.858 -1.674 1.00 0.00 N ATOM 976 CA ALA A 62 4.620 2.371 -3.038 1.00 0.00 C ATOM 977 C ALA A 62 5.733 1.715 -3.847 1.00 0.00 C ATOM 978 O ALA A 62 5.564 1.424 -5.030 1.00 0.00 O ATOM 979 CB ALA A 62 4.791 3.883 -3.028 1.00 0.00 C ATOM 0 H ALA A 62 4.810 2.549 -0.958 1.00 0.00 H new ATOM 0 HA ALA A 62 3.671 2.126 -3.514 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.813 4.253 -4.053 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.957 4.340 -2.495 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.725 4.140 -2.529 1.00 0.00 H new ATOM 985 N GLU A 63 6.872 1.485 -3.200 1.00 0.00 N ATOM 986 CA GLU A 63 8.013 0.866 -3.861 1.00 0.00 C ATOM 987 C GLU A 63 7.674 -0.551 -4.318 1.00 0.00 C ATOM 988 O GLU A 63 7.909 -0.917 -5.469 1.00 0.00 O ATOM 989 CB GLU A 63 9.221 0.835 -2.922 1.00 0.00 C ATOM 990 CG GLU A 63 10.540 0.589 -3.634 1.00 0.00 C ATOM 991 CD GLU A 63 11.724 0.588 -2.687 1.00 0.00 C ATOM 992 OE1 GLU A 63 11.935 -0.435 -2.002 1.00 0.00 O ATOM 993 OE2 GLU A 63 12.438 1.610 -2.629 1.00 0.00 O ATOM 0 H GLU A 63 7.028 1.718 -2.219 1.00 0.00 H new ATOM 0 HA GLU A 63 8.260 1.464 -4.738 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.278 1.783 -2.386 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.070 0.055 -2.175 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.495 -0.368 -4.154 1.00 0.00 H new ATOM 0 HG3 GLU A 63 10.687 1.357 -4.393 1.00 0.00 H new ATOM 1000 N MET A 64 7.121 -1.344 -3.405 1.00 0.00 N ATOM 1001 CA MET A 64 6.749 -2.720 -3.713 1.00 0.00 C ATOM 1002 C MET A 64 5.662 -2.762 -4.783 1.00 0.00 C ATOM 1003 O MET A 64 5.641 -3.661 -5.623 1.00 0.00 O ATOM 1004 CB MET A 64 6.266 -3.434 -2.450 1.00 0.00 C ATOM 1005 CG MET A 64 4.968 -2.873 -1.892 1.00 0.00 C ATOM 1006 SD MET A 64 4.163 -4.000 -0.738 1.00 0.00 S ATOM 1007 CE MET A 64 5.517 -4.372 0.373 1.00 0.00 C ATOM 0 H MET A 64 6.921 -1.057 -2.447 1.00 0.00 H new ATOM 0 HA MET A 64 7.631 -3.233 -4.096 1.00 0.00 H new ATOM 0 HB2 MET A 64 6.129 -4.493 -2.671 1.00 0.00 H new ATOM 0 HB3 MET A 64 7.040 -3.365 -1.686 1.00 0.00 H new ATOM 0 HG2 MET A 64 5.172 -1.928 -1.388 1.00 0.00 H new ATOM 0 HG3 MET A 64 4.288 -2.655 -2.715 1.00 0.00 H new ATOM 0 HE1 MET A 64 5.131 -4.866 1.265 1.00 0.00 H new ATOM 0 HE2 MET A 64 6.228 -5.030 -0.127 1.00 0.00 H new ATOM 0 HE3 MET A 64 6.018 -3.447 0.659 1.00 0.00 H new ATOM 1017 N ALA A 65 4.763 -1.785 -4.746 1.00 0.00 N ATOM 1018 CA ALA A 65 3.675 -1.711 -5.713 1.00 0.00 C ATOM 1019 C ALA A 65 4.209 -1.495 -7.124 1.00 0.00 C ATOM 1020 O ALA A 65 3.984 -2.314 -8.015 1.00 0.00 O ATOM 1021 CB ALA A 65 2.708 -0.598 -5.336 1.00 0.00 C ATOM 0 H ALA A 65 4.766 -1.033 -4.057 1.00 0.00 H new ATOM 0 HA ALA A 65 3.142 -2.661 -5.696 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.901 -0.554 -6.067 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.293 -0.796 -4.348 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.237 0.355 -5.323 1.00 0.00 H new ATOM 1027 N ARG A 66 4.916 -0.387 -7.321 1.00 0.00 N ATOM 1028 CA ARG A 66 5.481 -0.062 -8.626 1.00 0.00 C ATOM 1029 C ARG A 66 6.361 -1.200 -9.136 1.00 0.00 C ATOM 1030 O ARG A 66 6.125 -1.744 -10.213 1.00 0.00 O ATOM 1031 CB ARG A 66 6.294 1.231 -8.546 1.00 0.00 C ATOM 1032 CG ARG A 66 7.358 1.215 -7.461 1.00 0.00 C ATOM 1033 CD ARG A 66 7.795 2.622 -7.088 1.00 0.00 C ATOM 1034 NE ARG A 66 9.154 2.651 -6.553 1.00 0.00 N ATOM 1035 CZ ARG A 66 9.925 3.731 -6.563 1.00 0.00 C ATOM 1036 NH1 ARG A 66 9.474 4.867 -7.077 1.00 0.00 N ATOM 1037 NH2 ARG A 66 11.150 3.679 -6.057 1.00 0.00 N ATOM 0 H ARG A 66 5.111 0.301 -6.594 1.00 0.00 H new ATOM 0 HA ARG A 66 4.657 0.079 -9.326 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.772 1.410 -9.509 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.616 2.066 -8.366 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.971 0.707 -6.578 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.221 0.644 -7.804 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.738 3.264 -7.967 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.106 3.031 -6.349 1.00 0.00 H new ATOM 0 HE ARG A 66 9.531 1.794 -6.149 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.532 4.912 -7.466 1.00 0.00 H new ATOM 0 HH12 ARG A 66 10.069 5.696 -7.083 1.00 0.00 H new ATOM 0 HH21 ARG A 66 11.501 2.808 -5.659 1.00 0.00 H new ATOM 0 HH22 ARG A 66 11.741 4.510 -6.066 1.00 0.00 H new ATOM 1051 N GLU A 67 7.376 -1.551 -8.353 1.00 0.00 N ATOM 1052 CA GLU A 67 8.293 -2.622 -8.725 1.00 0.00 C ATOM 1053 C GLU A 67 7.527 -3.878 -9.129 1.00 0.00 C ATOM 1054 O GLU A 67 7.942 -4.610 -10.027 1.00 0.00 O ATOM 1055 CB GLU A 67 9.239 -2.940 -7.567 1.00 0.00 C ATOM 1056 CG GLU A 67 10.186 -1.802 -7.223 1.00 0.00 C ATOM 1057 CD GLU A 67 11.382 -1.736 -8.153 1.00 0.00 C ATOM 1058 OE1 GLU A 67 12.384 -2.429 -7.878 1.00 0.00 O ATOM 1059 OE2 GLU A 67 11.317 -0.993 -9.154 1.00 0.00 O ATOM 0 H GLU A 67 7.584 -1.110 -7.457 1.00 0.00 H new ATOM 0 HA GLU A 67 8.878 -2.283 -9.580 1.00 0.00 H new ATOM 0 HB2 GLU A 67 8.649 -3.189 -6.685 1.00 0.00 H new ATOM 0 HB3 GLU A 67 9.824 -3.824 -7.819 1.00 0.00 H new ATOM 0 HG2 GLU A 67 9.644 -0.857 -7.267 1.00 0.00 H new ATOM 0 HG3 GLU A 67 10.534 -1.922 -6.197 1.00 0.00 H new ATOM 1066 N TRP A 68 6.406 -4.121 -8.459 1.00 0.00 N ATOM 1067 CA TRP A 68 5.581 -5.289 -8.747 1.00 0.00 C ATOM 1068 C TRP A 68 4.961 -5.189 -10.136 1.00 0.00 C ATOM 1069 O TRP A 68 5.023 -6.133 -10.923 1.00 0.00 O ATOM 1070 CB TRP A 68 4.480 -5.433 -7.694 1.00 0.00 C ATOM 1071 CG TRP A 68 3.492 -6.515 -8.011 1.00 0.00 C ATOM 1072 CD1 TRP A 68 3.689 -7.862 -7.901 1.00 0.00 C ATOM 1073 CD2 TRP A 68 2.155 -6.340 -8.493 1.00 0.00 C ATOM 1074 NE1 TRP A 68 2.555 -8.535 -8.284 1.00 0.00 N ATOM 1075 CE2 TRP A 68 1.599 -7.625 -8.652 1.00 0.00 C ATOM 1076 CE3 TRP A 68 1.374 -5.224 -8.803 1.00 0.00 C ATOM 1077 CZ2 TRP A 68 0.299 -7.820 -9.108 1.00 0.00 C ATOM 1078 CZ3 TRP A 68 0.083 -5.421 -9.256 1.00 0.00 C ATOM 1079 CH2 TRP A 68 -0.445 -6.710 -9.404 1.00 0.00 C ATOM 0 H TRP A 68 6.048 -3.525 -7.713 1.00 0.00 H new ATOM 0 HA TRP A 68 6.221 -6.171 -8.718 1.00 0.00 H new ATOM 0 HB2 TRP A 68 4.937 -5.641 -6.727 1.00 0.00 H new ATOM 0 HB3 TRP A 68 3.951 -4.484 -7.600 1.00 0.00 H new ATOM 0 HD1 TRP A 68 4.602 -8.329 -7.563 1.00 0.00 H new ATOM 0 HE1 TRP A 68 2.442 -9.549 -8.293 1.00 0.00 H new ATOM 0 HE3 TRP A 68 1.771 -4.226 -8.691 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 -0.109 -8.813 -9.224 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 -0.530 -4.566 -9.500 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -1.458 -6.830 -9.758 1.00 0.00 H new ATOM 1090 N ARG A 69 4.365 -4.038 -10.433 1.00 0.00 N ATOM 1091 CA ARG A 69 3.734 -3.815 -11.727 1.00 0.00 C ATOM 1092 C ARG A 69 4.755 -3.927 -12.856 1.00 0.00 C ATOM 1093 O ARG A 69 4.458 -4.457 -13.925 1.00 0.00 O ATOM 1094 CB ARG A 69 3.065 -2.440 -11.764 1.00 0.00 C ATOM 1095 CG ARG A 69 1.700 -2.409 -11.095 1.00 0.00 C ATOM 1096 CD ARG A 69 1.118 -1.004 -11.084 1.00 0.00 C ATOM 1097 NE ARG A 69 0.363 -0.715 -12.300 1.00 0.00 N ATOM 1098 CZ ARG A 69 0.919 -0.271 -13.422 1.00 0.00 C ATOM 1099 NH1 ARG A 69 2.227 -0.067 -13.481 1.00 0.00 N ATOM 1100 NH2 ARG A 69 0.165 -0.030 -14.486 1.00 0.00 N ATOM 0 H ARG A 69 4.306 -3.245 -9.794 1.00 0.00 H new ATOM 0 HA ARG A 69 2.974 -4.584 -11.869 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.716 -1.715 -11.276 1.00 0.00 H new ATOM 0 HB3 ARG A 69 2.959 -2.125 -12.802 1.00 0.00 H new ATOM 0 HG2 ARG A 69 1.021 -3.081 -11.619 1.00 0.00 H new ATOM 0 HG3 ARG A 69 1.786 -2.777 -10.072 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.467 -0.888 -10.217 1.00 0.00 H new ATOM 0 HD3 ARG A 69 1.924 -0.278 -10.977 1.00 0.00 H new ATOM 0 HE ARG A 69 -0.646 -0.862 -12.287 1.00 0.00 H new ATOM 0 HH11 ARG A 69 2.809 -0.251 -12.664 1.00 0.00 H new ATOM 0 HH12 ARG A 69 2.652 0.274 -14.344 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -0.842 -0.185 -14.443 1.00 0.00 H new ATOM 0 HH22 ARG A 69 0.592 0.311 -15.347 1.00 0.00 H new ATOM 1114 N ALA A 70 5.959 -3.422 -12.610 1.00 0.00 N ATOM 1115 CA ALA A 70 7.024 -3.465 -13.604 1.00 0.00 C ATOM 1116 C ALA A 70 7.463 -4.900 -13.874 1.00 0.00 C ATOM 1117 O ALA A 70 7.645 -5.296 -15.025 1.00 0.00 O ATOM 1118 CB ALA A 70 8.208 -2.625 -13.146 1.00 0.00 C ATOM 0 H ALA A 70 6.221 -2.978 -11.730 1.00 0.00 H new ATOM 0 HA ALA A 70 6.637 -3.050 -14.535 1.00 0.00 H new ATOM 0 HB1 ALA A 70 8.996 -2.666 -13.898 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.890 -1.591 -13.010 1.00 0.00 H new ATOM 0 HB3 ALA A 70 8.587 -3.015 -12.201 1.00 0.00 H new ATOM 1124 N ALA A 71 7.634 -5.672 -12.807 1.00 0.00 N ATOM 1125 CA ALA A 71 8.051 -7.064 -12.931 1.00 0.00 C ATOM 1126 C ALA A 71 6.950 -7.914 -13.555 1.00 0.00 C ATOM 1127 O ALA A 71 7.227 -8.891 -14.251 1.00 0.00 O ATOM 1128 CB ALA A 71 8.442 -7.620 -11.570 1.00 0.00 C ATOM 0 H ALA A 71 7.491 -5.358 -11.847 1.00 0.00 H new ATOM 0 HA ALA A 71 8.919 -7.100 -13.590 1.00 0.00 H new ATOM 0 HB1 ALA A 71 8.751 -8.660 -11.677 1.00 0.00 H new ATOM 0 HB2 ALA A 71 9.267 -7.036 -11.162 1.00 0.00 H new ATOM 0 HB3 ALA A 71 7.588 -7.563 -10.895 1.00 0.00 H new ATOM 1134 N GLN A 72 5.702 -7.537 -13.301 1.00 0.00 N ATOM 1135 CA GLN A 72 4.559 -8.266 -13.837 1.00 0.00 C ATOM 1136 C GLN A 72 4.303 -7.885 -15.291 1.00 0.00 C ATOM 1137 O GLN A 72 3.713 -8.652 -16.051 1.00 0.00 O ATOM 1138 CB GLN A 72 3.310 -7.990 -12.998 1.00 0.00 C ATOM 1139 CG GLN A 72 3.299 -8.722 -11.665 1.00 0.00 C ATOM 1140 CD GLN A 72 3.364 -10.227 -11.826 1.00 0.00 C ATOM 1141 OE1 GLN A 72 2.508 -10.833 -12.472 1.00 0.00 O ATOM 1142 NE2 GLN A 72 4.383 -10.842 -11.238 1.00 0.00 N ATOM 0 H GLN A 72 5.456 -6.730 -12.727 1.00 0.00 H new ATOM 0 HA GLN A 72 4.788 -9.331 -13.794 1.00 0.00 H new ATOM 0 HB2 GLN A 72 3.235 -6.918 -12.815 1.00 0.00 H new ATOM 0 HB3 GLN A 72 2.428 -8.279 -13.569 1.00 0.00 H new ATOM 0 HG2 GLN A 72 4.145 -8.388 -11.064 1.00 0.00 H new ATOM 0 HG3 GLN A 72 2.395 -8.458 -11.117 1.00 0.00 H new ATOM 0 HE21 GLN A 72 5.070 -10.302 -10.712 1.00 0.00 H new ATOM 0 HE22 GLN A 72 4.479 -11.855 -11.312 1.00 0.00 H new