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 -29:sc= 0.568 USER MOD Set 1.2: A 46 CYS SG : rot -64:sc= -1.9 USER MOD Set 2.1: A 19 TYR OH : rot 180:sc= 0.464 USER MOD Set 2.2: A 23 GLN :FLIP amide:sc= -2.91! C(o=-6!,f=-2.4!) USER MOD Single : A 16 ASN : amide:sc= 0.257 X(o=0.26,f=-0.0081) 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= -0.0582 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 179:sc= -3.14! (180deg=-3.26!) USER MOD Single : A 72 GLN : amide:sc= -0.22 X(o=-0.22,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 202 N ASN A 16 -1.650 1.119 -6.276 1.00 0.00 N ATOM 203 CA ASN A 16 -0.622 1.949 -5.656 1.00 0.00 C ATOM 204 C ASN A 16 -0.436 1.577 -4.189 1.00 0.00 C ATOM 205 O ASN A 16 -1.122 0.697 -3.668 1.00 0.00 O ATOM 206 CB ASN A 16 -0.992 3.428 -5.776 1.00 0.00 C ATOM 207 CG ASN A 16 -0.759 3.972 -7.172 1.00 0.00 C ATOM 208 OD1 ASN A 16 -0.045 4.958 -7.355 1.00 0.00 O ATOM 209 ND2 ASN A 16 -1.363 3.329 -8.165 1.00 0.00 N ATOM 0 HA ASN A 16 0.318 1.773 -6.179 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.040 3.560 -5.508 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.405 4.005 -5.062 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.244 3.648 -9.126 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.946 2.516 -7.966 1.00 0.00 H new ATOM 216 N ALA A 17 0.498 2.252 -3.527 1.00 0.00 N ATOM 217 CA ALA A 17 0.773 1.994 -2.118 1.00 0.00 C ATOM 218 C ALA A 17 -0.519 1.869 -1.320 1.00 0.00 C ATOM 219 O ALA A 17 -0.608 1.073 -0.385 1.00 0.00 O ATOM 220 CB ALA A 17 1.647 3.098 -1.541 1.00 0.00 C ATOM 0 H ALA A 17 1.077 2.981 -3.943 1.00 0.00 H new ATOM 0 HA ALA A 17 1.307 1.046 -2.045 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.845 2.893 -0.489 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.590 3.138 -2.086 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.133 4.055 -1.634 1.00 0.00 H new ATOM 226 N TYR A 18 -1.521 2.658 -1.695 1.00 0.00 N ATOM 227 CA TYR A 18 -2.807 2.637 -1.010 1.00 0.00 C ATOM 228 C TYR A 18 -3.525 1.311 -1.241 1.00 0.00 C ATOM 229 O TYR A 18 -4.117 0.743 -0.322 1.00 0.00 O ATOM 230 CB TYR A 18 -3.684 3.794 -1.494 1.00 0.00 C ATOM 231 CG TYR A 18 -5.002 3.901 -0.761 1.00 0.00 C ATOM 232 CD1 TYR A 18 -5.056 3.846 0.626 1.00 0.00 C ATOM 233 CD2 TYR A 18 -6.195 4.058 -1.456 1.00 0.00 C ATOM 234 CE1 TYR A 18 -6.258 3.942 1.299 1.00 0.00 C ATOM 235 CE2 TYR A 18 -7.402 4.157 -0.792 1.00 0.00 C ATOM 236 CZ TYR A 18 -7.428 4.099 0.586 1.00 0.00 C ATOM 237 OH TYR A 18 -8.628 4.197 1.253 1.00 0.00 O ATOM 0 H TYR A 18 -1.466 3.319 -2.469 1.00 0.00 H new ATOM 0 HA TYR A 18 -2.623 2.750 0.058 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -3.135 4.729 -1.377 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.879 3.670 -2.559 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.142 3.726 1.188 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.178 4.103 -2.535 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -6.282 3.894 2.378 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -8.320 4.279 -1.348 1.00 0.00 H new ATOM 0 HH TYR A 18 -8.574 3.704 2.098 1.00 0.00 H new ATOM 247 N TYR A 19 -3.467 0.821 -2.475 1.00 0.00 N ATOM 248 CA TYR A 19 -4.111 -0.438 -2.829 1.00 0.00 C ATOM 249 C TYR A 19 -3.450 -1.610 -2.110 1.00 0.00 C ATOM 250 O TYR A 19 -4.126 -2.481 -1.564 1.00 0.00 O ATOM 251 CB TYR A 19 -4.057 -0.655 -4.342 1.00 0.00 C ATOM 252 CG TYR A 19 -4.732 -1.930 -4.794 1.00 0.00 C ATOM 253 CD1 TYR A 19 -4.024 -3.125 -4.870 1.00 0.00 C ATOM 254 CD2 TYR A 19 -6.075 -1.942 -5.148 1.00 0.00 C ATOM 255 CE1 TYR A 19 -4.636 -4.292 -5.283 1.00 0.00 C ATOM 256 CE2 TYR A 19 -6.695 -3.105 -5.562 1.00 0.00 C ATOM 257 CZ TYR A 19 -5.972 -4.277 -5.628 1.00 0.00 C ATOM 258 OH TYR A 19 -6.585 -5.438 -6.041 1.00 0.00 O ATOM 0 H TYR A 19 -2.980 1.277 -3.247 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.153 -0.385 -2.514 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.529 0.192 -4.839 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.015 -0.672 -4.661 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.978 -3.140 -4.601 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.645 -1.026 -5.099 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.072 -5.212 -5.336 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.741 -3.096 -5.833 1.00 0.00 H new ATOM 0 HH TYR A 19 -7.526 -5.256 -6.246 1.00 0.00 H new ATOM 268 N PHE A 20 -2.120 -1.624 -2.117 1.00 0.00 N ATOM 269 CA PHE A 20 -1.364 -2.688 -1.467 1.00 0.00 C ATOM 270 C PHE A 20 -1.633 -2.707 0.035 1.00 0.00 C ATOM 271 O PHE A 20 -1.785 -3.770 0.637 1.00 0.00 O ATOM 272 CB PHE A 20 0.132 -2.511 -1.727 1.00 0.00 C ATOM 273 CG PHE A 20 0.613 -3.213 -2.965 1.00 0.00 C ATOM 274 CD1 PHE A 20 0.188 -2.803 -4.219 1.00 0.00 C ATOM 275 CD2 PHE A 20 1.490 -4.281 -2.876 1.00 0.00 C ATOM 276 CE1 PHE A 20 0.626 -3.447 -5.360 1.00 0.00 C ATOM 277 CE2 PHE A 20 1.934 -4.929 -4.014 1.00 0.00 C ATOM 278 CZ PHE A 20 1.503 -4.510 -5.258 1.00 0.00 C ATOM 0 H PHE A 20 -1.545 -0.911 -2.565 1.00 0.00 H new ATOM 0 HA PHE A 20 -1.688 -3.640 -1.888 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.354 -1.447 -1.813 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.689 -2.885 -0.868 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.494 -1.970 -4.305 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.831 -4.612 -1.906 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.283 -3.120 -6.331 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.617 -5.762 -3.930 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.851 -5.012 -6.149 1.00 0.00 H new ATOM 288 N PHE A 21 -1.688 -1.522 0.635 1.00 0.00 N ATOM 289 CA PHE A 21 -1.935 -1.401 2.067 1.00 0.00 C ATOM 290 C PHE A 21 -3.272 -2.035 2.443 1.00 0.00 C ATOM 291 O PHE A 21 -3.391 -2.690 3.479 1.00 0.00 O ATOM 292 CB PHE A 21 -1.920 0.071 2.486 1.00 0.00 C ATOM 293 CG PHE A 21 -2.469 0.307 3.864 1.00 0.00 C ATOM 294 CD1 PHE A 21 -1.804 -0.171 4.981 1.00 0.00 C ATOM 295 CD2 PHE A 21 -3.652 1.008 4.041 1.00 0.00 C ATOM 296 CE1 PHE A 21 -2.307 0.045 6.250 1.00 0.00 C ATOM 297 CE2 PHE A 21 -4.160 1.228 5.308 1.00 0.00 C ATOM 298 CZ PHE A 21 -3.487 0.746 6.414 1.00 0.00 C ATOM 0 H PHE A 21 -1.565 -0.632 0.152 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.141 -1.930 2.594 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.896 0.442 2.443 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.500 0.651 1.768 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.881 -0.719 4.859 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.183 1.386 3.180 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.779 -0.333 7.113 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.082 1.776 5.433 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.882 0.917 7.405 1.00 0.00 H new ATOM 308 N VAL A 22 -4.275 -1.833 1.595 1.00 0.00 N ATOM 309 CA VAL A 22 -5.603 -2.385 1.837 1.00 0.00 C ATOM 310 C VAL A 22 -5.641 -3.879 1.539 1.00 0.00 C ATOM 311 O VAL A 22 -6.276 -4.649 2.259 1.00 0.00 O ATOM 312 CB VAL A 22 -6.670 -1.675 0.981 1.00 0.00 C ATOM 313 CG1 VAL A 22 -8.000 -2.407 1.070 1.00 0.00 C ATOM 314 CG2 VAL A 22 -6.821 -0.224 1.415 1.00 0.00 C ATOM 0 H VAL A 22 -4.194 -1.291 0.735 1.00 0.00 H new ATOM 0 HA VAL A 22 -5.825 -2.223 2.892 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.344 -1.688 -0.059 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.741 -1.891 0.459 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.878 -3.428 0.708 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.335 -2.428 2.107 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.578 0.263 0.800 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.124 -0.187 2.461 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.869 0.293 1.295 1.00 0.00 H new ATOM 324 N GLN A 23 -4.955 -4.282 0.474 1.00 0.00 N ATOM 325 CA GLN A 23 -4.910 -5.685 0.081 1.00 0.00 C ATOM 326 C GLN A 23 -4.455 -6.561 1.244 1.00 0.00 C ATOM 327 O GLN A 23 -5.077 -7.580 1.544 1.00 0.00 O ATOM 328 CB GLN A 23 -3.972 -5.873 -1.112 1.00 0.00 C ATOM 329 CG GLN A 23 -4.332 -7.064 -1.987 1.00 0.00 C ATOM 330 CD GLN A 23 -5.229 -6.684 -3.149 1.00 0.00 C ATOM 331 OE1 GLN A 23 -6.181 -5.795 -2.896 1.00 0.00 O flip ATOM 332 NE2 GLN A 23 -5.067 -7.185 -4.262 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.423 -3.657 -0.132 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.917 -5.988 -0.207 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.985 -4.969 -1.720 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.953 -5.996 -0.746 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.418 -7.517 -2.371 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.831 -7.819 -1.379 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.322 -7.865 -4.412 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.678 -6.920 -5.034 1.00 0.00 H new ATOM 341 N GLU A 24 -3.368 -6.158 1.893 1.00 0.00 N ATOM 342 CA GLU A 24 -2.830 -6.908 3.021 1.00 0.00 C ATOM 343 C GLU A 24 -3.629 -6.628 4.290 1.00 0.00 C ATOM 344 O GLU A 24 -3.232 -7.023 5.387 1.00 0.00 O ATOM 345 CB GLU A 24 -1.358 -6.554 3.243 1.00 0.00 C ATOM 346 CG GLU A 24 -0.414 -7.232 2.263 1.00 0.00 C ATOM 347 CD GLU A 24 -0.473 -8.745 2.350 1.00 0.00 C ATOM 348 OE1 GLU A 24 -0.660 -9.267 3.469 1.00 0.00 O ATOM 349 OE2 GLU A 24 -0.329 -9.406 1.301 1.00 0.00 O ATOM 0 H GLU A 24 -2.843 -5.316 1.657 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.909 -7.970 2.789 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.237 -5.474 3.163 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.075 -6.832 4.258 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.663 -6.920 1.249 1.00 0.00 H new ATOM 0 HG3 GLU A 24 0.606 -6.900 2.457 1.00 0.00 H new ATOM 356 N LYS A 25 -4.756 -5.943 4.134 1.00 0.00 N ATOM 357 CA LYS A 25 -5.612 -5.609 5.266 1.00 0.00 C ATOM 358 C LYS A 25 -7.017 -6.170 5.070 1.00 0.00 C ATOM 359 O LYS A 25 -7.748 -6.391 6.036 1.00 0.00 O ATOM 360 CB LYS A 25 -5.679 -4.091 5.451 1.00 0.00 C ATOM 361 CG LYS A 25 -4.391 -3.485 5.981 1.00 0.00 C ATOM 362 CD LYS A 25 -4.302 -3.598 7.494 1.00 0.00 C ATOM 363 CE LYS A 25 -3.001 -3.013 8.021 1.00 0.00 C ATOM 364 NZ LYS A 25 -1.907 -4.023 8.041 1.00 0.00 N ATOM 0 H LYS A 25 -5.098 -5.608 3.234 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.181 -6.059 6.160 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.922 -3.627 4.495 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.492 -3.853 6.137 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.537 -3.988 5.527 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.335 -2.436 5.690 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.146 -3.079 7.949 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.376 -4.645 7.787 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.704 -2.168 7.399 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.158 -2.627 9.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.037 -3.585 8.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.179 -4.817 8.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.740 -4.373 7.076 1.00 0.00 H new ATOM 378 N ILE A 26 -7.387 -6.401 3.815 1.00 0.00 N ATOM 379 CA ILE A 26 -8.703 -6.939 3.493 1.00 0.00 C ATOM 380 C ILE A 26 -9.079 -8.073 4.441 1.00 0.00 C ATOM 381 O ILE A 26 -10.099 -8.026 5.130 1.00 0.00 O ATOM 382 CB ILE A 26 -8.761 -7.455 2.044 1.00 0.00 C ATOM 383 CG1 ILE A 26 -9.204 -6.338 1.098 1.00 0.00 C ATOM 384 CG2 ILE A 26 -9.703 -8.646 1.943 1.00 0.00 C ATOM 385 CD1 ILE A 26 -9.047 -6.687 -0.366 1.00 0.00 C ATOM 0 H ILE A 26 -6.794 -6.224 3.004 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.415 -6.122 3.607 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.763 -7.779 1.750 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.249 -6.099 1.296 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.625 -5.440 1.313 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -9.733 -9.000 0.912 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.348 -9.447 2.591 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.704 -8.346 2.253 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.381 -5.849 -0.978 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.999 -6.898 -0.579 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.648 -7.566 -0.597 1.00 0.00 H new ATOM 397 N PRO A 27 -8.237 -9.116 4.479 1.00 0.00 N ATOM 398 CA PRO A 27 -8.460 -10.281 5.341 1.00 0.00 C ATOM 399 C PRO A 27 -8.276 -9.953 6.819 1.00 0.00 C ATOM 400 O PRO A 27 -8.771 -10.669 7.688 1.00 0.00 O ATOM 401 CB PRO A 27 -7.391 -11.274 4.877 1.00 0.00 C ATOM 402 CG PRO A 27 -6.313 -10.426 4.296 1.00 0.00 C ATOM 403 CD PRO A 27 -7.003 -9.238 3.685 1.00 0.00 C ATOM 0 HA PRO A 27 -9.479 -10.660 5.259 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.019 -11.872 5.709 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -7.790 -11.969 4.138 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.606 -10.114 5.064 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.746 -10.976 3.545 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.391 -8.339 3.753 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.219 -9.398 2.629 1.00 0.00 H new ATOM 411 N GLU A 28 -7.561 -8.867 7.094 1.00 0.00 N ATOM 412 CA GLU A 28 -7.313 -8.445 8.468 1.00 0.00 C ATOM 413 C GLU A 28 -8.579 -7.873 9.099 1.00 0.00 C ATOM 414 O GLU A 28 -8.861 -8.109 10.274 1.00 0.00 O ATOM 415 CB GLU A 28 -6.193 -7.403 8.510 1.00 0.00 C ATOM 416 CG GLU A 28 -5.853 -6.931 9.915 1.00 0.00 C ATOM 417 CD GLU A 28 -4.922 -7.881 10.641 1.00 0.00 C ATOM 418 OE1 GLU A 28 -3.692 -7.751 10.470 1.00 0.00 O ATOM 419 OE2 GLU A 28 -5.423 -8.756 11.378 1.00 0.00 O ATOM 0 H GLU A 28 -7.144 -8.264 6.385 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.007 -9.321 9.040 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.299 -7.824 8.051 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.485 -6.543 7.908 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.390 -5.946 9.861 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -6.773 -6.820 10.489 1.00 0.00 H new ATOM 426 N LEU A 29 -9.337 -7.120 8.310 1.00 0.00 N ATOM 427 CA LEU A 29 -10.574 -6.514 8.790 1.00 0.00 C ATOM 428 C LEU A 29 -11.678 -7.557 8.921 1.00 0.00 C ATOM 429 O LEU A 29 -12.422 -7.570 9.902 1.00 0.00 O ATOM 430 CB LEU A 29 -11.020 -5.398 7.843 1.00 0.00 C ATOM 431 CG LEU A 29 -10.117 -4.165 7.786 1.00 0.00 C ATOM 432 CD1 LEU A 29 -10.479 -3.293 6.594 1.00 0.00 C ATOM 433 CD2 LEU A 29 -10.216 -3.371 9.080 1.00 0.00 C ATOM 0 H LEU A 29 -9.117 -6.914 7.335 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.382 -6.091 9.776 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -11.100 -5.812 6.838 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.020 -5.078 8.136 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.086 -4.499 7.666 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.826 -2.421 6.570 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -10.355 -3.865 5.674 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -11.516 -2.968 6.682 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.567 -2.497 9.021 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.246 -3.048 9.231 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.906 -3.998 9.916 1.00 0.00 H new ATOM 445 N ARG A 30 -11.778 -8.433 7.926 1.00 0.00 N ATOM 446 CA ARG A 30 -12.790 -9.481 7.929 1.00 0.00 C ATOM 447 C ARG A 30 -12.842 -10.184 9.282 1.00 0.00 C ATOM 448 O ARG A 30 -13.910 -10.585 9.744 1.00 0.00 O ATOM 449 CB ARG A 30 -12.504 -10.501 6.825 1.00 0.00 C ATOM 450 CG ARG A 30 -13.145 -10.150 5.491 1.00 0.00 C ATOM 451 CD ARG A 30 -12.583 -11.000 4.363 1.00 0.00 C ATOM 452 NE ARG A 30 -13.302 -12.262 4.217 1.00 0.00 N ATOM 453 CZ ARG A 30 -13.048 -13.341 4.949 1.00 0.00 C ATOM 454 NH1 ARG A 30 -12.096 -13.312 5.872 1.00 0.00 N ATOM 455 NH2 ARG A 30 -13.745 -14.454 4.758 1.00 0.00 N ATOM 0 H ARG A 30 -11.170 -8.437 7.107 1.00 0.00 H new ATOM 0 HA ARG A 30 -13.758 -9.015 7.743 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.426 -10.585 6.690 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -12.862 -11.480 7.144 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.223 -10.295 5.555 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.978 -9.095 5.272 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.636 -10.442 3.428 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.529 -11.203 4.553 1.00 0.00 H new ATOM 0 HE ARG A 30 -14.040 -12.318 3.515 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.556 -12.459 6.021 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.904 -14.142 6.432 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -14.477 -14.482 4.048 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.549 -15.282 5.321 1.00 0.00 H new ATOM 469 N ARG A 31 -11.680 -10.327 9.913 1.00 0.00 N ATOM 470 CA ARG A 31 -11.593 -10.983 11.212 1.00 0.00 C ATOM 471 C ARG A 31 -12.105 -10.066 12.319 1.00 0.00 C ATOM 472 O ARG A 31 -12.805 -10.508 13.231 1.00 0.00 O ATOM 473 CB ARG A 31 -10.148 -11.393 11.504 1.00 0.00 C ATOM 474 CG ARG A 31 -9.641 -12.511 10.608 1.00 0.00 C ATOM 475 CD ARG A 31 -8.306 -13.054 11.096 1.00 0.00 C ATOM 476 NE ARG A 31 -8.474 -14.126 12.072 1.00 0.00 N ATOM 477 CZ ARG A 31 -8.866 -15.355 11.752 1.00 0.00 C ATOM 478 NH1 ARG A 31 -9.129 -15.664 10.490 1.00 0.00 N ATOM 479 NH2 ARG A 31 -8.996 -16.277 12.697 1.00 0.00 N ATOM 0 H ARG A 31 -10.787 -9.998 9.546 1.00 0.00 H new ATOM 0 HA ARG A 31 -12.219 -11.875 11.183 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.501 -10.523 11.387 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.072 -11.709 12.544 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.374 -13.317 10.580 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.534 -12.141 9.588 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.733 -13.425 10.246 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.727 -12.245 11.542 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.280 -13.921 13.052 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.031 -14.958 9.761 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.430 -16.608 10.248 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.795 -16.043 13.669 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -9.297 -17.220 12.451 1.00 0.00 H new ATOM 493 N ARG A 32 -11.752 -8.787 12.232 1.00 0.00 N ATOM 494 CA ARG A 32 -12.174 -7.808 13.227 1.00 0.00 C ATOM 495 C ARG A 32 -13.694 -7.800 13.370 1.00 0.00 C ATOM 496 O ARG A 32 -14.223 -7.722 14.478 1.00 0.00 O ATOM 497 CB ARG A 32 -11.680 -6.414 12.843 1.00 0.00 C ATOM 498 CG ARG A 32 -10.234 -6.149 13.235 1.00 0.00 C ATOM 499 CD ARG A 32 -9.995 -4.676 13.522 1.00 0.00 C ATOM 500 NE ARG A 32 -10.813 -4.194 14.631 1.00 0.00 N ATOM 501 CZ ARG A 32 -10.571 -3.064 15.287 1.00 0.00 C ATOM 502 NH1 ARG A 32 -9.540 -2.305 14.946 1.00 0.00 N ATOM 503 NH2 ARG A 32 -11.361 -2.694 16.286 1.00 0.00 N ATOM 0 H ARG A 32 -11.175 -8.405 11.483 1.00 0.00 H new ATOM 0 HA ARG A 32 -11.737 -8.089 14.185 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.785 -6.285 11.766 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.318 -5.668 13.317 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.981 -6.738 14.117 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.573 -6.476 12.433 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -8.942 -4.518 13.753 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.216 -4.092 12.628 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.615 -4.756 14.918 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.930 -2.588 14.179 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.356 -1.438 15.451 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.155 -3.277 16.551 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.175 -1.827 16.789 1.00 0.00 H new ATOM 517 N GLY A 33 -14.390 -7.881 12.241 1.00 0.00 N ATOM 518 CA GLY A 33 -15.841 -7.881 12.262 1.00 0.00 C ATOM 519 C GLY A 33 -16.432 -6.758 11.432 1.00 0.00 C ATOM 520 O GLY A 33 -17.351 -6.067 11.874 1.00 0.00 O ATOM 0 H GLY A 33 -13.975 -7.947 11.312 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.207 -8.837 11.888 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.187 -7.789 13.292 1.00 0.00 H new ATOM 524 N LEU A 34 -15.905 -6.575 10.227 1.00 0.00 N ATOM 525 CA LEU A 34 -16.386 -5.527 9.333 1.00 0.00 C ATOM 526 C LEU A 34 -16.756 -6.102 7.969 1.00 0.00 C ATOM 527 O LEU A 34 -16.091 -6.993 7.441 1.00 0.00 O ATOM 528 CB LEU A 34 -15.320 -4.442 9.168 1.00 0.00 C ATOM 529 CG LEU A 34 -14.977 -3.643 10.426 1.00 0.00 C ATOM 530 CD1 LEU A 34 -13.779 -2.741 10.175 1.00 0.00 C ATOM 531 CD2 LEU A 34 -16.176 -2.825 10.882 1.00 0.00 C ATOM 0 H LEU A 34 -15.145 -7.138 9.846 1.00 0.00 H new ATOM 0 HA LEU A 34 -17.279 -5.087 9.776 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -14.408 -4.910 8.799 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -15.655 -3.746 8.399 1.00 0.00 H new ATOM 0 HG LEU A 34 -14.718 -4.344 11.219 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -13.550 -2.180 11.081 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -12.918 -3.349 9.897 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -14.009 -2.046 9.367 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -15.913 -2.263 11.778 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -16.466 -2.133 10.092 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -17.009 -3.492 11.103 1.00 0.00 H new ATOM 543 N PRO A 35 -17.843 -5.579 7.382 1.00 0.00 N ATOM 544 CA PRO A 35 -18.326 -6.024 6.071 1.00 0.00 C ATOM 545 C PRO A 35 -17.394 -5.607 4.939 1.00 0.00 C ATOM 546 O PRO A 35 -17.649 -4.625 4.241 1.00 0.00 O ATOM 547 CB PRO A 35 -19.680 -5.323 5.936 1.00 0.00 C ATOM 548 CG PRO A 35 -19.572 -4.119 6.806 1.00 0.00 C ATOM 549 CD PRO A 35 -18.686 -4.515 7.953 1.00 0.00 C ATOM 0 HA PRO A 35 -18.385 -7.110 6.005 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -19.881 -5.047 4.901 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -20.495 -5.971 6.257 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -19.148 -3.278 6.257 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -20.553 -3.805 7.161 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -18.088 -3.675 8.307 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -19.266 -4.875 8.803 1.00 0.00 H new ATOM 557 N VAL A 36 -16.313 -6.360 4.760 1.00 0.00 N ATOM 558 CA VAL A 36 -15.344 -6.069 3.711 1.00 0.00 C ATOM 559 C VAL A 36 -15.157 -7.267 2.787 1.00 0.00 C ATOM 560 O VAL A 36 -14.718 -8.333 3.218 1.00 0.00 O ATOM 561 CB VAL A 36 -13.978 -5.673 4.303 1.00 0.00 C ATOM 562 CG1 VAL A 36 -13.917 -4.173 4.550 1.00 0.00 C ATOM 563 CG2 VAL A 36 -13.710 -6.445 5.586 1.00 0.00 C ATOM 0 H VAL A 36 -16.087 -7.176 5.328 1.00 0.00 H new ATOM 0 HA VAL A 36 -15.740 -5.231 3.138 1.00 0.00 H new ATOM 0 HB VAL A 36 -13.201 -5.930 3.583 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -12.945 -3.912 4.968 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -14.061 -3.643 3.608 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -14.702 -3.887 5.251 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -12.741 -6.153 5.991 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -14.490 -6.222 6.314 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -13.707 -7.514 5.374 1.00 0.00 H new ATOM 573 N ALA A 37 -15.494 -7.085 1.515 1.00 0.00 N ATOM 574 CA ALA A 37 -15.360 -8.150 0.529 1.00 0.00 C ATOM 575 C ALA A 37 -14.106 -7.963 -0.316 1.00 0.00 C ATOM 576 O ALA A 37 -13.459 -8.934 -0.708 1.00 0.00 O ATOM 577 CB ALA A 37 -16.595 -8.205 -0.358 1.00 0.00 C ATOM 0 H ALA A 37 -15.862 -6.210 1.143 1.00 0.00 H new ATOM 0 HA ALA A 37 -15.267 -9.096 1.063 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -16.482 -9.005 -1.090 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.475 -8.396 0.256 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -16.714 -7.253 -0.876 1.00 0.00 H new ATOM 583 N ARG A 38 -13.768 -6.708 -0.595 1.00 0.00 N ATOM 584 CA ARG A 38 -12.591 -6.394 -1.397 1.00 0.00 C ATOM 585 C ARG A 38 -12.007 -5.042 -0.997 1.00 0.00 C ATOM 586 O ARG A 38 -12.486 -4.398 -0.064 1.00 0.00 O ATOM 587 CB ARG A 38 -12.948 -6.387 -2.885 1.00 0.00 C ATOM 588 CG ARG A 38 -14.000 -5.353 -3.254 1.00 0.00 C ATOM 589 CD ARG A 38 -14.544 -5.588 -4.654 1.00 0.00 C ATOM 590 NE ARG A 38 -15.397 -6.772 -4.719 1.00 0.00 N ATOM 591 CZ ARG A 38 -16.302 -6.975 -5.671 1.00 0.00 C ATOM 592 NH1 ARG A 38 -16.467 -6.078 -6.634 1.00 0.00 N ATOM 593 NH2 ARG A 38 -17.040 -8.077 -5.662 1.00 0.00 N ATOM 0 H ARG A 38 -14.292 -5.893 -0.278 1.00 0.00 H new ATOM 0 HA ARG A 38 -11.841 -7.164 -1.214 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.045 -6.198 -3.466 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -13.308 -7.376 -3.168 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -14.817 -5.391 -2.534 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -13.567 -4.354 -3.193 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -15.112 -4.714 -4.973 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -13.714 -5.701 -5.351 1.00 0.00 H new ATOM 0 HE ARG A 38 -15.292 -7.482 -3.994 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -15.899 -5.231 -6.645 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -17.162 -6.235 -7.364 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -16.913 -8.770 -4.924 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -17.734 -8.232 -6.393 1.00 0.00 H new ATOM 607 N VAL A 39 -10.967 -4.619 -1.709 1.00 0.00 N ATOM 608 CA VAL A 39 -10.316 -3.344 -1.429 1.00 0.00 C ATOM 609 C VAL A 39 -11.326 -2.202 -1.422 1.00 0.00 C ATOM 610 O VAL A 39 -11.381 -1.414 -0.479 1.00 0.00 O ATOM 611 CB VAL A 39 -9.216 -3.037 -2.463 1.00 0.00 C ATOM 612 CG1 VAL A 39 -8.709 -1.612 -2.295 1.00 0.00 C ATOM 613 CG2 VAL A 39 -8.076 -4.036 -2.339 1.00 0.00 C ATOM 0 H VAL A 39 -10.557 -5.140 -2.484 1.00 0.00 H new ATOM 0 HA VAL A 39 -9.862 -3.429 -0.442 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.643 -3.130 -3.462 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.933 -1.413 -3.034 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -9.533 -0.913 -2.438 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.297 -1.488 -1.293 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.308 -3.805 -3.077 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.648 -3.977 -1.338 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.454 -5.043 -2.513 1.00 0.00 H new ATOM 623 N ALA A 40 -12.125 -2.119 -2.482 1.00 0.00 N ATOM 624 CA ALA A 40 -13.135 -1.074 -2.597 1.00 0.00 C ATOM 625 C ALA A 40 -13.952 -0.958 -1.316 1.00 0.00 C ATOM 626 O ALA A 40 -14.517 0.096 -1.022 1.00 0.00 O ATOM 627 CB ALA A 40 -14.046 -1.351 -3.784 1.00 0.00 C ATOM 0 H ALA A 40 -12.092 -2.763 -3.273 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.625 -0.124 -2.758 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -14.796 -0.563 -3.859 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -13.454 -1.377 -4.699 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -14.542 -2.312 -3.646 1.00 0.00 H new ATOM 633 N ASP A 41 -14.013 -2.047 -0.557 1.00 0.00 N ATOM 634 CA ASP A 41 -14.762 -2.067 0.694 1.00 0.00 C ATOM 635 C ASP A 41 -13.892 -1.598 1.856 1.00 0.00 C ATOM 636 O ASP A 41 -14.349 -0.860 2.729 1.00 0.00 O ATOM 637 CB ASP A 41 -15.292 -3.474 0.974 1.00 0.00 C ATOM 638 CG ASP A 41 -16.372 -3.891 -0.006 1.00 0.00 C ATOM 639 OD1 ASP A 41 -16.176 -3.693 -1.223 1.00 0.00 O ATOM 640 OD2 ASP A 41 -17.412 -4.414 0.446 1.00 0.00 O ATOM 0 H ASP A 41 -13.552 -2.928 -0.787 1.00 0.00 H new ATOM 0 HA ASP A 41 -15.605 -1.383 0.595 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -14.468 -4.186 0.927 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -15.690 -3.514 1.988 1.00 0.00 H new ATOM 645 N ALA A 42 -12.636 -2.031 1.861 1.00 0.00 N ATOM 646 CA ALA A 42 -11.702 -1.655 2.915 1.00 0.00 C ATOM 647 C ALA A 42 -11.027 -0.325 2.600 1.00 0.00 C ATOM 648 O ALA A 42 -10.057 0.060 3.256 1.00 0.00 O ATOM 649 CB ALA A 42 -10.658 -2.745 3.110 1.00 0.00 C ATOM 0 H ALA A 42 -12.241 -2.643 1.147 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.266 -1.538 3.841 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -9.967 -2.450 3.900 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.152 -3.676 3.388 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.106 -2.890 2.181 1.00 0.00 H new ATOM 655 N ILE A 43 -11.545 0.374 1.596 1.00 0.00 N ATOM 656 CA ILE A 43 -10.992 1.662 1.197 1.00 0.00 C ATOM 657 C ILE A 43 -11.257 2.726 2.256 1.00 0.00 C ATOM 658 O ILE A 43 -10.339 3.349 2.789 1.00 0.00 O ATOM 659 CB ILE A 43 -11.578 2.134 -0.147 1.00 0.00 C ATOM 660 CG1 ILE A 43 -10.719 1.630 -1.308 1.00 0.00 C ATOM 661 CG2 ILE A 43 -11.681 3.651 -0.177 1.00 0.00 C ATOM 662 CD1 ILE A 43 -11.189 2.112 -2.663 1.00 0.00 C ATOM 0 H ILE A 43 -12.347 0.070 1.044 1.00 0.00 H new ATOM 0 HA ILE A 43 -9.917 1.523 1.087 1.00 0.00 H new ATOM 0 HB ILE A 43 -12.580 1.719 -0.255 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.689 1.953 -1.154 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -10.716 0.540 -1.300 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -12.097 3.969 -1.133 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -12.331 3.988 0.631 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -10.689 4.086 -0.050 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -10.533 1.716 -3.438 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -12.208 1.767 -2.839 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -11.165 3.201 -2.690 1.00 0.00 H new ATOM 674 N PRO A 44 -12.543 2.941 2.570 1.00 0.00 N ATOM 675 CA PRO A 44 -12.959 3.929 3.570 1.00 0.00 C ATOM 676 C PRO A 44 -12.581 3.515 4.988 1.00 0.00 C ATOM 677 O PRO A 44 -12.104 4.331 5.777 1.00 0.00 O ATOM 678 CB PRO A 44 -14.482 3.971 3.414 1.00 0.00 C ATOM 679 CG PRO A 44 -14.842 2.641 2.851 1.00 0.00 C ATOM 680 CD PRO A 44 -13.690 2.236 1.974 1.00 0.00 C ATOM 0 HA PRO A 44 -12.473 4.893 3.417 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -14.973 4.141 4.372 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -14.790 4.778 2.750 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -15.003 1.912 3.645 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.767 2.698 2.278 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -13.543 1.156 1.977 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.850 2.533 0.938 1.00 0.00 H new ATOM 688 N TYR A 45 -12.793 2.242 5.303 1.00 0.00 N ATOM 689 CA TYR A 45 -12.476 1.719 6.627 1.00 0.00 C ATOM 690 C TYR A 45 -10.992 1.889 6.937 1.00 0.00 C ATOM 691 O TYR A 45 -10.559 1.705 8.077 1.00 0.00 O ATOM 692 CB TYR A 45 -12.863 0.243 6.721 1.00 0.00 C ATOM 693 CG TYR A 45 -14.339 -0.011 6.517 1.00 0.00 C ATOM 694 CD1 TYR A 45 -15.291 0.638 7.294 1.00 0.00 C ATOM 695 CD2 TYR A 45 -14.783 -0.899 5.546 1.00 0.00 C ATOM 696 CE1 TYR A 45 -16.640 0.410 7.111 1.00 0.00 C ATOM 697 CE2 TYR A 45 -16.131 -1.133 5.354 1.00 0.00 C ATOM 698 CZ TYR A 45 -17.057 -0.477 6.140 1.00 0.00 C ATOM 699 OH TYR A 45 -18.399 -0.707 5.954 1.00 0.00 O ATOM 0 H TYR A 45 -13.183 1.553 4.660 1.00 0.00 H new ATOM 0 HA TYR A 45 -13.049 2.285 7.361 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -12.300 -0.319 5.976 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -12.569 -0.139 7.699 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -14.969 1.334 8.055 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -14.062 -1.416 4.930 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -17.365 0.923 7.725 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -16.459 -1.826 4.593 1.00 0.00 H new ATOM 0 HH TYR A 45 -18.522 -1.357 5.231 1.00 0.00 H new ATOM 709 N CYS A 46 -10.217 2.240 5.918 1.00 0.00 N ATOM 710 CA CYS A 46 -8.780 2.435 6.080 1.00 0.00 C ATOM 711 C CYS A 46 -8.391 3.877 5.778 1.00 0.00 C ATOM 712 O CYS A 46 -7.373 4.371 6.266 1.00 0.00 O ATOM 713 CB CYS A 46 -8.010 1.483 5.164 1.00 0.00 C ATOM 714 SG CYS A 46 -7.788 2.098 3.478 1.00 0.00 S ATOM 0 H CYS A 46 -10.559 2.396 4.970 1.00 0.00 H new ATOM 0 HA CYS A 46 -8.522 2.218 7.117 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -7.030 1.289 5.600 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -8.536 0.529 5.125 1.00 0.00 H new ATOM 0 HG CYS A 46 -8.948 2.224 2.906 1.00 0.00 H new ATOM 720 N SER A 47 -9.204 4.549 4.971 1.00 0.00 N ATOM 721 CA SER A 47 -8.941 5.934 4.599 1.00 0.00 C ATOM 722 C SER A 47 -8.332 6.704 5.768 1.00 0.00 C ATOM 723 O SER A 47 -7.521 7.609 5.573 1.00 0.00 O ATOM 724 CB SER A 47 -10.233 6.617 4.144 1.00 0.00 C ATOM 725 OG SER A 47 -10.054 8.018 4.023 1.00 0.00 O ATOM 0 H SER A 47 -10.052 4.157 4.561 1.00 0.00 H new ATOM 0 HA SER A 47 -8.228 5.933 3.774 1.00 0.00 H new ATOM 0 HB2 SER A 47 -10.549 6.204 3.186 1.00 0.00 H new ATOM 0 HB3 SER A 47 -11.029 6.409 4.859 1.00 0.00 H new ATOM 0 HG SER A 47 -10.893 8.431 3.730 1.00 0.00 H new ATOM 731 N SER A 48 -8.728 6.336 6.981 1.00 0.00 N ATOM 732 CA SER A 48 -8.223 6.993 8.182 1.00 0.00 C ATOM 733 C SER A 48 -6.905 6.368 8.630 1.00 0.00 C ATOM 734 O SER A 48 -5.969 7.074 9.007 1.00 0.00 O ATOM 735 CB SER A 48 -9.254 6.900 9.309 1.00 0.00 C ATOM 736 OG SER A 48 -9.417 5.561 9.743 1.00 0.00 O ATOM 0 H SER A 48 -9.397 5.587 7.159 1.00 0.00 H new ATOM 0 HA SER A 48 -8.045 8.042 7.946 1.00 0.00 H new ATOM 0 HB2 SER A 48 -8.938 7.521 10.147 1.00 0.00 H new ATOM 0 HB3 SER A 48 -10.211 7.293 8.964 1.00 0.00 H new ATOM 0 HG SER A 48 -10.080 5.529 10.464 1.00 0.00 H new ATOM 742 N ASP A 49 -6.840 5.043 8.584 1.00 0.00 N ATOM 743 CA ASP A 49 -5.637 4.322 8.984 1.00 0.00 C ATOM 744 C ASP A 49 -4.460 4.687 8.084 1.00 0.00 C ATOM 745 O ASP A 49 -3.368 4.985 8.565 1.00 0.00 O ATOM 746 CB ASP A 49 -5.881 2.813 8.937 1.00 0.00 C ATOM 747 CG ASP A 49 -5.031 2.057 9.941 1.00 0.00 C ATOM 748 OD1 ASP A 49 -5.394 2.046 11.135 1.00 0.00 O ATOM 749 OD2 ASP A 49 -4.003 1.479 9.530 1.00 0.00 O ATOM 0 H ASP A 49 -7.606 4.445 8.274 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.394 4.611 10.006 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.934 2.612 9.133 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.667 2.444 7.934 1.00 0.00 H new ATOM 754 N TRP A 50 -4.692 4.661 6.777 1.00 0.00 N ATOM 755 CA TRP A 50 -3.652 4.989 5.809 1.00 0.00 C ATOM 756 C TRP A 50 -3.033 6.348 6.114 1.00 0.00 C ATOM 757 O TRP A 50 -1.832 6.549 5.936 1.00 0.00 O ATOM 758 CB TRP A 50 -4.224 4.981 4.391 1.00 0.00 C ATOM 759 CG TRP A 50 -3.245 5.439 3.352 1.00 0.00 C ATOM 760 CD1 TRP A 50 -3.276 6.615 2.658 1.00 0.00 C ATOM 761 CD2 TRP A 50 -2.091 4.728 2.890 1.00 0.00 C ATOM 762 NE1 TRP A 50 -2.211 6.678 1.792 1.00 0.00 N ATOM 763 CE2 TRP A 50 -1.468 5.534 1.916 1.00 0.00 C ATOM 764 CE3 TRP A 50 -1.521 3.492 3.206 1.00 0.00 C ATOM 765 CZ2 TRP A 50 -0.307 5.140 1.257 1.00 0.00 C ATOM 766 CZ3 TRP A 50 -0.369 3.102 2.550 1.00 0.00 C ATOM 767 CH2 TRP A 50 0.228 3.924 1.586 1.00 0.00 C ATOM 0 H TRP A 50 -5.591 4.416 6.363 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.872 4.231 5.882 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -4.556 3.972 4.147 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -5.104 5.623 4.358 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -4.027 7.382 2.773 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -2.007 7.451 1.159 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -1.973 2.853 3.950 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 0.155 5.771 0.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 0.078 2.147 2.785 1.00 0.00 H new ATOM 0 HH2 TRP A 50 1.129 3.592 1.092 1.00 0.00 H new ATOM 778 N ALA A 51 -3.861 7.280 6.575 1.00 0.00 N ATOM 779 CA ALA A 51 -3.394 8.621 6.907 1.00 0.00 C ATOM 780 C ALA A 51 -2.534 8.606 8.166 1.00 0.00 C ATOM 781 O ALA A 51 -1.755 9.528 8.409 1.00 0.00 O ATOM 782 CB ALA A 51 -4.576 9.563 7.085 1.00 0.00 C ATOM 0 H ALA A 51 -4.859 7.131 6.727 1.00 0.00 H new ATOM 0 HA ALA A 51 -2.779 8.979 6.082 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.212 10.560 7.333 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.150 9.605 6.159 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.213 9.199 7.891 1.00 0.00 H new ATOM 788 N LEU A 52 -2.680 7.555 8.965 1.00 0.00 N ATOM 789 CA LEU A 52 -1.916 7.420 10.201 1.00 0.00 C ATOM 790 C LEU A 52 -0.507 6.908 9.917 1.00 0.00 C ATOM 791 O LEU A 52 0.430 7.191 10.664 1.00 0.00 O ATOM 792 CB LEU A 52 -2.631 6.473 11.165 1.00 0.00 C ATOM 793 CG LEU A 52 -4.014 6.919 11.641 1.00 0.00 C ATOM 794 CD1 LEU A 52 -4.621 5.876 12.568 1.00 0.00 C ATOM 795 CD2 LEU A 52 -3.929 8.269 12.338 1.00 0.00 C ATOM 0 H LEU A 52 -3.321 6.783 8.779 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.839 8.405 10.661 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.731 5.501 10.681 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.996 6.330 12.040 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.661 7.023 10.770 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.605 6.210 12.897 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.718 4.929 12.037 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.975 5.740 13.436 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.923 8.570 12.670 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.266 8.192 13.200 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.537 9.013 11.644 1.00 0.00 H new ATOM 807 N LEU A 53 -0.365 6.154 8.832 1.00 0.00 N ATOM 808 CA LEU A 53 0.930 5.604 8.448 1.00 0.00 C ATOM 809 C LEU A 53 1.978 6.706 8.330 1.00 0.00 C ATOM 810 O LEU A 53 1.644 7.891 8.282 1.00 0.00 O ATOM 811 CB LEU A 53 0.813 4.852 7.121 1.00 0.00 C ATOM 812 CG LEU A 53 0.358 3.395 7.213 1.00 0.00 C ATOM 813 CD1 LEU A 53 -0.154 2.910 5.866 1.00 0.00 C ATOM 814 CD2 LEU A 53 1.495 2.511 7.703 1.00 0.00 C ATOM 0 H LEU A 53 -1.130 5.910 8.203 1.00 0.00 H new ATOM 0 HA LEU A 53 1.247 4.910 9.226 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.113 5.390 6.482 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.783 4.878 6.625 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.459 3.334 7.932 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -0.473 1.871 5.951 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -0.998 3.525 5.555 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.642 2.986 5.125 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.153 1.478 7.762 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.332 2.577 7.008 1.00 0.00 H new ATOM 0 HD23 LEU A 53 1.816 2.844 8.690 1.00 0.00 H new ATOM 826 N ARG A 54 3.244 6.309 8.282 1.00 0.00 N ATOM 827 CA ARG A 54 4.341 7.264 8.168 1.00 0.00 C ATOM 828 C ARG A 54 4.911 7.271 6.753 1.00 0.00 C ATOM 829 O ARG A 54 4.662 6.356 5.968 1.00 0.00 O ATOM 830 CB ARG A 54 5.444 6.927 9.173 1.00 0.00 C ATOM 831 CG ARG A 54 4.920 6.528 10.542 1.00 0.00 C ATOM 832 CD ARG A 54 6.023 6.548 11.589 1.00 0.00 C ATOM 833 NE ARG A 54 5.503 6.812 12.928 1.00 0.00 N ATOM 834 CZ ARG A 54 4.951 7.965 13.288 1.00 0.00 C ATOM 835 NH1 ARG A 54 4.848 8.956 12.413 1.00 0.00 N ATOM 836 NH2 ARG A 54 4.502 8.129 14.526 1.00 0.00 N ATOM 0 H ARG A 54 3.537 5.333 8.320 1.00 0.00 H new ATOM 0 HA ARG A 54 3.950 8.257 8.388 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.051 6.114 8.775 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.100 7.790 9.282 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.122 7.208 10.840 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.485 5.530 10.489 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.544 5.591 11.585 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.756 7.311 11.328 1.00 0.00 H new ATOM 0 HE ARG A 54 5.567 6.070 13.625 1.00 0.00 H new ATOM 0 HH11 ARG A 54 5.193 8.834 11.461 1.00 0.00 H new ATOM 0 HH12 ARG A 54 4.424 9.841 12.692 1.00 0.00 H new ATOM 0 HH21 ARG A 54 4.581 7.369 15.202 1.00 0.00 H new ATOM 0 HH22 ARG A 54 4.078 9.015 14.802 1.00 0.00 H new ATOM 850 N GLU A 55 5.678 8.308 6.434 1.00 0.00 N ATOM 851 CA GLU A 55 6.281 8.434 5.113 1.00 0.00 C ATOM 852 C GLU A 55 7.007 7.150 4.722 1.00 0.00 C ATOM 853 O GLU A 55 6.841 6.646 3.612 1.00 0.00 O ATOM 854 CB GLU A 55 7.257 9.613 5.084 1.00 0.00 C ATOM 855 CG GLU A 55 7.607 10.079 3.681 1.00 0.00 C ATOM 856 CD GLU A 55 8.631 9.187 3.007 1.00 0.00 C ATOM 857 OE1 GLU A 55 9.708 8.967 3.599 1.00 0.00 O ATOM 858 OE2 GLU A 55 8.354 8.708 1.887 1.00 0.00 O ATOM 0 H GLU A 55 5.897 9.073 7.072 1.00 0.00 H new ATOM 0 HA GLU A 55 5.483 8.614 4.393 1.00 0.00 H new ATOM 0 HB2 GLU A 55 6.823 10.446 5.637 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.173 9.329 5.602 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.701 10.107 3.075 1.00 0.00 H new ATOM 0 HG3 GLU A 55 7.992 11.098 3.726 1.00 0.00 H new ATOM 865 N GLU A 56 7.811 6.627 5.642 1.00 0.00 N ATOM 866 CA GLU A 56 8.563 5.403 5.393 1.00 0.00 C ATOM 867 C GLU A 56 7.638 4.283 4.922 1.00 0.00 C ATOM 868 O GLU A 56 7.903 3.631 3.914 1.00 0.00 O ATOM 869 CB GLU A 56 9.305 4.967 6.658 1.00 0.00 C ATOM 870 CG GLU A 56 10.287 6.005 7.175 1.00 0.00 C ATOM 871 CD GLU A 56 10.851 5.647 8.536 1.00 0.00 C ATOM 872 OE1 GLU A 56 11.144 4.454 8.762 1.00 0.00 O ATOM 873 OE2 GLU A 56 11.000 6.560 9.377 1.00 0.00 O ATOM 0 H GLU A 56 7.958 7.032 6.567 1.00 0.00 H new ATOM 0 HA GLU A 56 9.290 5.607 4.606 1.00 0.00 H new ATOM 0 HB2 GLU A 56 8.577 4.747 7.439 1.00 0.00 H new ATOM 0 HB3 GLU A 56 9.842 4.041 6.453 1.00 0.00 H new ATOM 0 HG2 GLU A 56 11.106 6.112 6.463 1.00 0.00 H new ATOM 0 HG3 GLU A 56 9.789 6.973 7.235 1.00 0.00 H new ATOM 880 N GLU A 57 6.553 4.070 5.661 1.00 0.00 N ATOM 881 CA GLU A 57 5.591 3.028 5.319 1.00 0.00 C ATOM 882 C GLU A 57 5.008 3.262 3.928 1.00 0.00 C ATOM 883 O GLU A 57 5.070 2.389 3.062 1.00 0.00 O ATOM 884 CB GLU A 57 4.466 2.983 6.355 1.00 0.00 C ATOM 885 CG GLU A 57 4.962 2.908 7.789 1.00 0.00 C ATOM 886 CD GLU A 57 6.215 2.066 7.929 1.00 0.00 C ATOM 887 OE1 GLU A 57 6.088 0.830 8.058 1.00 0.00 O ATOM 888 OE2 GLU A 57 7.323 2.643 7.912 1.00 0.00 O ATOM 0 H GLU A 57 6.319 4.604 6.498 1.00 0.00 H new ATOM 0 HA GLU A 57 6.114 2.071 5.319 1.00 0.00 H new ATOM 0 HB2 GLU A 57 3.843 3.870 6.241 1.00 0.00 H new ATOM 0 HB3 GLU A 57 3.832 2.120 6.153 1.00 0.00 H new ATOM 0 HG2 GLU A 57 5.163 3.915 8.153 1.00 0.00 H new ATOM 0 HG3 GLU A 57 4.177 2.492 8.420 1.00 0.00 H new ATOM 895 N LYS A 58 4.442 4.446 3.722 1.00 0.00 N ATOM 896 CA LYS A 58 3.847 4.796 2.437 1.00 0.00 C ATOM 897 C LYS A 58 4.835 4.560 1.298 1.00 0.00 C ATOM 898 O LYS A 58 4.445 4.175 0.198 1.00 0.00 O ATOM 899 CB LYS A 58 3.399 6.260 2.443 1.00 0.00 C ATOM 900 CG LYS A 58 2.477 6.610 3.597 1.00 0.00 C ATOM 901 CD LYS A 58 1.685 7.875 3.315 1.00 0.00 C ATOM 902 CE LYS A 58 0.363 7.885 4.070 1.00 0.00 C ATOM 903 NZ LYS A 58 -0.503 9.024 3.656 1.00 0.00 N ATOM 0 H LYS A 58 4.383 5.180 4.428 1.00 0.00 H new ATOM 0 HA LYS A 58 2.979 4.156 2.279 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.280 6.900 2.486 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.891 6.479 1.504 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.791 5.783 3.779 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.064 6.743 4.506 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.275 8.746 3.600 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.495 7.956 2.245 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.163 6.946 3.894 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.557 7.946 5.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -1.393 8.996 4.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.012 9.921 3.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.709 8.952 2.639 1.00 0.00 H new ATOM 917 N GLU A 59 6.115 4.794 1.572 1.00 0.00 N ATOM 918 CA GLU A 59 7.157 4.605 0.570 1.00 0.00 C ATOM 919 C GLU A 59 7.353 3.124 0.262 1.00 0.00 C ATOM 920 O GLU A 59 7.545 2.738 -0.891 1.00 0.00 O ATOM 921 CB GLU A 59 8.474 5.218 1.050 1.00 0.00 C ATOM 922 CG GLU A 59 9.466 5.482 -0.070 1.00 0.00 C ATOM 923 CD GLU A 59 10.903 5.496 0.414 1.00 0.00 C ATOM 924 OE1 GLU A 59 11.358 6.557 0.890 1.00 0.00 O ATOM 925 OE2 GLU A 59 11.572 4.445 0.318 1.00 0.00 O ATOM 0 H GLU A 59 6.455 5.114 2.479 1.00 0.00 H new ATOM 0 HA GLU A 59 6.843 5.109 -0.344 1.00 0.00 H new ATOM 0 HB2 GLU A 59 8.262 6.155 1.565 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.932 4.550 1.779 1.00 0.00 H new ATOM 0 HG2 GLU A 59 9.353 4.717 -0.838 1.00 0.00 H new ATOM 0 HG3 GLU A 59 9.235 6.439 -0.537 1.00 0.00 H new ATOM 932 N LYS A 60 7.306 2.298 1.302 1.00 0.00 N ATOM 933 CA LYS A 60 7.478 0.858 1.146 1.00 0.00 C ATOM 934 C LYS A 60 6.338 0.260 0.329 1.00 0.00 C ATOM 935 O LYS A 60 6.553 -0.622 -0.502 1.00 0.00 O ATOM 936 CB LYS A 60 7.550 0.181 2.516 1.00 0.00 C ATOM 937 CG LYS A 60 7.373 -1.327 2.459 1.00 0.00 C ATOM 938 CD LYS A 60 7.130 -1.912 3.839 1.00 0.00 C ATOM 939 CE LYS A 60 7.208 -3.431 3.821 1.00 0.00 C ATOM 940 NZ LYS A 60 7.547 -3.984 5.162 1.00 0.00 N ATOM 0 H LYS A 60 7.150 2.602 2.263 1.00 0.00 H new ATOM 0 HA LYS A 60 8.413 0.684 0.613 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.512 0.408 2.974 1.00 0.00 H new ATOM 0 HB3 LYS A 60 6.781 0.605 3.162 1.00 0.00 H new ATOM 0 HG2 LYS A 60 6.535 -1.571 1.806 1.00 0.00 H new ATOM 0 HG3 LYS A 60 8.261 -1.782 2.021 1.00 0.00 H new ATOM 0 HD2 LYS A 60 7.867 -1.517 4.538 1.00 0.00 H new ATOM 0 HD3 LYS A 60 6.150 -1.601 4.200 1.00 0.00 H new ATOM 0 HE2 LYS A 60 6.253 -3.840 3.490 1.00 0.00 H new ATOM 0 HE3 LYS A 60 7.959 -3.748 3.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 7.591 -5.022 5.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 8.470 -3.614 5.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 6.817 -3.703 5.848 1.00 0.00 H new ATOM 954 N TYR A 61 5.125 0.745 0.572 1.00 0.00 N ATOM 955 CA TYR A 61 3.950 0.257 -0.141 1.00 0.00 C ATOM 956 C TYR A 61 3.953 0.735 -1.589 1.00 0.00 C ATOM 957 O TYR A 61 3.571 -0.001 -2.498 1.00 0.00 O ATOM 958 CB TYR A 61 2.672 0.724 0.560 1.00 0.00 C ATOM 959 CG TYR A 61 2.270 -0.147 1.728 1.00 0.00 C ATOM 960 CD1 TYR A 61 1.591 -1.343 1.528 1.00 0.00 C ATOM 961 CD2 TYR A 61 2.567 0.226 3.032 1.00 0.00 C ATOM 962 CE1 TYR A 61 1.220 -2.140 2.593 1.00 0.00 C ATOM 963 CE2 TYR A 61 2.202 -0.566 4.104 1.00 0.00 C ATOM 964 CZ TYR A 61 1.529 -1.749 3.879 1.00 0.00 C ATOM 965 OH TYR A 61 1.162 -2.541 4.942 1.00 0.00 O ATOM 0 H TYR A 61 4.930 1.475 1.257 1.00 0.00 H new ATOM 0 HA TYR A 61 3.981 -0.833 -0.138 1.00 0.00 H new ATOM 0 HB2 TYR A 61 2.813 1.746 0.911 1.00 0.00 H new ATOM 0 HB3 TYR A 61 1.857 0.745 -0.164 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.349 -1.654 0.523 1.00 0.00 H new ATOM 0 HD2 TYR A 61 3.093 1.152 3.212 1.00 0.00 H new ATOM 0 HE1 TYR A 61 0.690 -3.065 2.420 1.00 0.00 H new ATOM 0 HE2 TYR A 61 2.442 -0.261 5.112 1.00 0.00 H new ATOM 0 HH TYR A 61 1.456 -2.123 5.778 1.00 0.00 H new ATOM 975 N ALA A 62 4.387 1.974 -1.795 1.00 0.00 N ATOM 976 CA ALA A 62 4.444 2.550 -3.133 1.00 0.00 C ATOM 977 C ALA A 62 5.561 1.919 -3.957 1.00 0.00 C ATOM 978 O ALA A 62 5.356 1.540 -5.109 1.00 0.00 O ATOM 979 CB ALA A 62 4.634 4.058 -3.050 1.00 0.00 C ATOM 0 H ALA A 62 4.704 2.598 -1.053 1.00 0.00 H new ATOM 0 HA ALA A 62 3.498 2.340 -3.632 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.675 4.475 -4.056 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.799 4.501 -2.507 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.565 4.279 -2.527 1.00 0.00 H new ATOM 985 N GLU A 63 6.742 1.809 -3.358 1.00 0.00 N ATOM 986 CA GLU A 63 7.893 1.224 -4.038 1.00 0.00 C ATOM 987 C GLU A 63 7.632 -0.238 -4.387 1.00 0.00 C ATOM 988 O GLU A 63 7.942 -0.689 -5.490 1.00 0.00 O ATOM 989 CB GLU A 63 9.142 1.336 -3.163 1.00 0.00 C ATOM 990 CG GLU A 63 9.040 0.570 -1.855 1.00 0.00 C ATOM 991 CD GLU A 63 9.347 -0.907 -2.017 1.00 0.00 C ATOM 992 OE1 GLU A 63 9.881 -1.287 -3.080 1.00 0.00 O ATOM 993 OE2 GLU A 63 9.053 -1.681 -1.083 1.00 0.00 O ATOM 0 H GLU A 63 6.928 2.117 -2.403 1.00 0.00 H new ATOM 0 HA GLU A 63 8.056 1.777 -4.963 1.00 0.00 H new ATOM 0 HB2 GLU A 63 10.002 0.969 -3.723 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.329 2.387 -2.945 1.00 0.00 H new ATOM 0 HG2 GLU A 63 9.729 1.003 -1.130 1.00 0.00 H new ATOM 0 HG3 GLU A 63 8.035 0.686 -1.448 1.00 0.00 H new ATOM 1000 N MET A 64 7.059 -0.974 -3.441 1.00 0.00 N ATOM 1001 CA MET A 64 6.756 -2.385 -3.648 1.00 0.00 C ATOM 1002 C MET A 64 5.689 -2.559 -4.723 1.00 0.00 C ATOM 1003 O MET A 64 5.758 -3.481 -5.536 1.00 0.00 O ATOM 1004 CB MET A 64 6.288 -3.027 -2.340 1.00 0.00 C ATOM 1005 CG MET A 64 4.814 -2.796 -2.044 1.00 0.00 C ATOM 1006 SD MET A 64 4.201 -3.848 -0.715 1.00 0.00 S ATOM 1007 CE MET A 64 5.245 -3.321 0.643 1.00 0.00 C ATOM 0 H MET A 64 6.795 -0.616 -2.523 1.00 0.00 H new ATOM 0 HA MET A 64 7.668 -2.881 -3.981 1.00 0.00 H new ATOM 0 HB2 MET A 64 6.478 -4.099 -2.383 1.00 0.00 H new ATOM 0 HB3 MET A 64 6.882 -2.630 -1.517 1.00 0.00 H new ATOM 0 HG2 MET A 64 4.661 -1.751 -1.775 1.00 0.00 H new ATOM 0 HG3 MET A 64 4.232 -2.982 -2.947 1.00 0.00 H new ATOM 0 HE1 MET A 64 4.974 -3.870 1.545 1.00 0.00 H new ATOM 0 HE2 MET A 64 6.288 -3.519 0.398 1.00 0.00 H new ATOM 0 HE3 MET A 64 5.108 -2.253 0.814 1.00 0.00 H new ATOM 1017 N ALA A 65 4.703 -1.668 -4.723 1.00 0.00 N ATOM 1018 CA ALA A 65 3.623 -1.723 -5.700 1.00 0.00 C ATOM 1019 C ALA A 65 4.153 -1.524 -7.116 1.00 0.00 C ATOM 1020 O ALA A 65 3.940 -2.361 -7.993 1.00 0.00 O ATOM 1021 CB ALA A 65 2.567 -0.677 -5.378 1.00 0.00 C ATOM 0 H ALA A 65 4.630 -0.899 -4.057 1.00 0.00 H new ATOM 0 HA ALA A 65 3.168 -2.712 -5.646 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.766 -0.729 -6.116 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.159 -0.866 -4.385 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.018 0.315 -5.402 1.00 0.00 H new ATOM 1027 N ARG A 66 4.844 -0.409 -7.333 1.00 0.00 N ATOM 1028 CA ARG A 66 5.402 -0.100 -8.644 1.00 0.00 C ATOM 1029 C ARG A 66 6.349 -1.204 -9.105 1.00 0.00 C ATOM 1030 O ARG A 66 6.165 -1.785 -10.175 1.00 0.00 O ATOM 1031 CB ARG A 66 6.143 1.237 -8.603 1.00 0.00 C ATOM 1032 CG ARG A 66 7.240 1.295 -7.552 1.00 0.00 C ATOM 1033 CD ARG A 66 7.665 2.727 -7.268 1.00 0.00 C ATOM 1034 NE ARG A 66 9.021 2.799 -6.728 1.00 0.00 N ATOM 1035 CZ ARG A 66 9.785 3.883 -6.802 1.00 0.00 C ATOM 1036 NH1 ARG A 66 9.328 4.981 -7.388 1.00 0.00 N ATOM 1037 NH2 ARG A 66 11.007 3.871 -6.286 1.00 0.00 N ATOM 0 H ARG A 66 5.030 0.294 -6.618 1.00 0.00 H new ATOM 0 HA ARG A 66 4.579 -0.030 -9.355 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.580 1.431 -9.583 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.425 2.035 -8.411 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.888 0.829 -6.631 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.101 0.719 -7.891 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.609 3.311 -8.187 1.00 0.00 H new ATOM 0 HD3 ARG A 66 6.969 3.178 -6.561 1.00 0.00 H new ATOM 0 HE ARG A 66 9.402 1.971 -6.269 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.388 4.995 -7.783 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.917 5.812 -7.444 1.00 0.00 H new ATOM 0 HH21 ARG A 66 11.361 3.029 -5.832 1.00 0.00 H new ATOM 0 HH22 ARG A 66 11.593 4.704 -6.343 1.00 0.00 H new ATOM 1051 N GLU A 67 7.362 -1.487 -8.292 1.00 0.00 N ATOM 1052 CA GLU A 67 8.337 -2.520 -8.619 1.00 0.00 C ATOM 1053 C GLU A 67 7.643 -3.809 -9.048 1.00 0.00 C ATOM 1054 O GLU A 67 8.063 -4.467 -10.000 1.00 0.00 O ATOM 1055 CB GLU A 67 9.247 -2.792 -7.419 1.00 0.00 C ATOM 1056 CG GLU A 67 10.356 -1.768 -7.251 1.00 0.00 C ATOM 1057 CD GLU A 67 11.450 -1.916 -8.290 1.00 0.00 C ATOM 1058 OE1 GLU A 67 11.233 -1.492 -9.444 1.00 0.00 O ATOM 1059 OE2 GLU A 67 12.523 -2.455 -7.949 1.00 0.00 O ATOM 0 H GLU A 67 7.528 -1.016 -7.403 1.00 0.00 H new ATOM 0 HA GLU A 67 8.943 -2.161 -9.451 1.00 0.00 H new ATOM 0 HB2 GLU A 67 8.642 -2.812 -6.512 1.00 0.00 H new ATOM 0 HB3 GLU A 67 9.691 -3.781 -7.528 1.00 0.00 H new ATOM 0 HG2 GLU A 67 9.932 -0.766 -7.315 1.00 0.00 H new ATOM 0 HG3 GLU A 67 10.790 -1.868 -6.256 1.00 0.00 H new ATOM 1066 N TRP A 68 6.578 -4.163 -8.338 1.00 0.00 N ATOM 1067 CA TRP A 68 5.824 -5.374 -8.644 1.00 0.00 C ATOM 1068 C TRP A 68 5.195 -5.288 -10.031 1.00 0.00 C ATOM 1069 O TRP A 68 5.327 -6.205 -10.841 1.00 0.00 O ATOM 1070 CB TRP A 68 4.738 -5.604 -7.591 1.00 0.00 C ATOM 1071 CG TRP A 68 3.839 -6.759 -7.908 1.00 0.00 C ATOM 1072 CD1 TRP A 68 4.136 -8.087 -7.789 1.00 0.00 C ATOM 1073 CD2 TRP A 68 2.496 -6.690 -8.398 1.00 0.00 C ATOM 1074 NE1 TRP A 68 3.059 -8.847 -8.176 1.00 0.00 N ATOM 1075 CE2 TRP A 68 2.039 -8.014 -8.553 1.00 0.00 C ATOM 1076 CE3 TRP A 68 1.632 -5.638 -8.719 1.00 0.00 C ATOM 1077 CZ2 TRP A 68 0.760 -8.311 -9.016 1.00 0.00 C ATOM 1078 CZ3 TRP A 68 0.363 -5.934 -9.179 1.00 0.00 C ATOM 1079 CH2 TRP A 68 -0.064 -7.262 -9.323 1.00 0.00 C ATOM 0 H TRP A 68 6.217 -3.630 -7.547 1.00 0.00 H new ATOM 0 HA TRP A 68 6.516 -6.216 -8.631 1.00 0.00 H new ATOM 0 HB2 TRP A 68 5.210 -5.775 -6.624 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.136 -4.700 -7.496 1.00 0.00 H new ATOM 0 HD1 TRP A 68 5.079 -8.482 -7.442 1.00 0.00 H new ATOM 0 HE1 TRP A 68 3.024 -9.866 -8.182 1.00 0.00 H new ATOM 0 HE3 TRP A 68 1.951 -4.612 -8.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 0.430 -9.333 -9.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 -0.311 -5.129 -9.432 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -1.063 -7.461 -9.683 1.00 0.00 H new ATOM 1090 N ARG A 69 4.510 -4.180 -10.297 1.00 0.00 N ATOM 1091 CA ARG A 69 3.859 -3.975 -11.585 1.00 0.00 C ATOM 1092 C ARG A 69 4.879 -4.009 -12.720 1.00 0.00 C ATOM 1093 O ARG A 69 4.618 -4.568 -13.785 1.00 0.00 O ATOM 1094 CB ARG A 69 3.110 -2.641 -11.596 1.00 0.00 C ATOM 1095 CG ARG A 69 1.682 -2.740 -11.088 1.00 0.00 C ATOM 1096 CD ARG A 69 0.708 -3.039 -12.217 1.00 0.00 C ATOM 1097 NE ARG A 69 0.715 -1.993 -13.236 1.00 0.00 N ATOM 1098 CZ ARG A 69 -0.092 -1.989 -14.291 1.00 0.00 C ATOM 1099 NH1 ARG A 69 -0.967 -2.971 -14.464 1.00 0.00 N ATOM 1100 NH2 ARG A 69 -0.027 -1.002 -15.176 1.00 0.00 N ATOM 0 H ARG A 69 4.392 -3.411 -9.637 1.00 0.00 H new ATOM 0 HA ARG A 69 3.145 -4.785 -11.737 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.655 -1.923 -10.984 1.00 0.00 H new ATOM 0 HB3 ARG A 69 3.098 -2.249 -12.613 1.00 0.00 H new ATOM 0 HG2 ARG A 69 1.617 -3.523 -10.333 1.00 0.00 H new ATOM 0 HG3 ARG A 69 1.402 -1.805 -10.602 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.966 -3.994 -12.675 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -0.298 -3.142 -11.810 1.00 0.00 H new ATOM 0 HE ARG A 69 1.376 -1.223 -13.132 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -1.021 -3.731 -13.786 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -1.586 -2.966 -15.275 1.00 0.00 H new ATOM 0 HH21 ARG A 69 0.644 -0.244 -15.047 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -0.648 -1.001 -15.985 1.00 0.00 H new ATOM 1114 N ALA A 70 6.039 -3.407 -12.484 1.00 0.00 N ATOM 1115 CA ALA A 70 7.098 -3.368 -13.485 1.00 0.00 C ATOM 1116 C ALA A 70 7.610 -4.771 -13.795 1.00 0.00 C ATOM 1117 O ALA A 70 7.681 -5.174 -14.957 1.00 0.00 O ATOM 1118 CB ALA A 70 8.239 -2.480 -13.014 1.00 0.00 C ATOM 0 H ALA A 70 6.270 -2.939 -11.608 1.00 0.00 H new ATOM 0 HA ALA A 70 6.683 -2.949 -14.402 1.00 0.00 H new ATOM 0 HB1 ALA A 70 9.022 -2.461 -13.772 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.869 -1.468 -12.850 1.00 0.00 H new ATOM 0 HB3 ALA A 70 8.646 -2.873 -12.082 1.00 0.00 H new ATOM 1124 N ALA A 71 7.967 -5.510 -12.751 1.00 0.00 N ATOM 1125 CA ALA A 71 8.473 -6.868 -12.912 1.00 0.00 C ATOM 1126 C ALA A 71 7.433 -7.764 -13.577 1.00 0.00 C ATOM 1127 O ALA A 71 7.775 -8.653 -14.357 1.00 0.00 O ATOM 1128 CB ALA A 71 8.882 -7.442 -11.564 1.00 0.00 C ATOM 0 H ALA A 71 7.915 -5.191 -11.783 1.00 0.00 H new ATOM 0 HA ALA A 71 9.350 -6.829 -13.559 1.00 0.00 H new ATOM 0 HB1 ALA A 71 9.258 -8.456 -11.699 1.00 0.00 H new ATOM 0 HB2 ALA A 71 9.663 -6.821 -11.126 1.00 0.00 H new ATOM 0 HB3 ALA A 71 8.018 -7.461 -10.899 1.00 0.00 H new ATOM 1134 N GLN A 72 6.164 -7.526 -13.264 1.00 0.00 N ATOM 1135 CA GLN A 72 5.075 -8.313 -13.830 1.00 0.00 C ATOM 1136 C GLN A 72 4.793 -7.894 -15.269 1.00 0.00 C ATOM 1137 O GLN A 72 4.246 -8.666 -16.056 1.00 0.00 O ATOM 1138 CB GLN A 72 3.811 -8.159 -12.983 1.00 0.00 C ATOM 1139 CG GLN A 72 3.864 -8.920 -11.668 1.00 0.00 C ATOM 1140 CD GLN A 72 4.155 -10.395 -11.857 1.00 0.00 C ATOM 1141 OE1 GLN A 72 3.318 -11.145 -12.363 1.00 0.00 O ATOM 1142 NE2 GLN A 72 5.345 -10.822 -11.453 1.00 0.00 N ATOM 0 H GLN A 72 5.864 -6.794 -12.621 1.00 0.00 H new ATOM 0 HA GLN A 72 5.378 -9.360 -13.828 1.00 0.00 H new ATOM 0 HB2 GLN A 72 3.650 -7.101 -12.775 1.00 0.00 H new ATOM 0 HB3 GLN A 72 2.953 -8.505 -13.559 1.00 0.00 H new ATOM 0 HG2 GLN A 72 4.631 -8.481 -11.030 1.00 0.00 H new ATOM 0 HG3 GLN A 72 2.913 -8.805 -11.148 1.00 0.00 H new ATOM 0 HE21 GLN A 72 6.008 -10.167 -11.039 1.00 0.00 H new ATOM 0 HE22 GLN A 72 5.596 -11.805 -11.556 1.00 0.00 H new