USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 317 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 22 ASN : amide:sc= -0.178 X(o=-0.18,f=-0.028) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 27 HIS : no HD1:sc= -0.299 X(o=-0.3,f=-0.0067) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -0.164 K(o=-0.16,f=-1.3) USER MOD Single : A 52 CYS SG : rot -81:sc= -1.85! USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.278 X(o=-0.28,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 205 N PHE A 17 -1.863 3.776 -23.523 1.00 33.31 N ATOM 206 CA PHE A 17 -0.845 4.828 -23.408 1.00 3.42 C ATOM 207 C PHE A 17 -0.132 4.690 -22.056 1.00 71.15 C ATOM 208 O PHE A 17 -0.207 3.634 -21.433 1.00 4.05 O ATOM 209 CB PHE A 17 -1.553 6.192 -23.527 1.00 25.25 C ATOM 210 CG PHE A 17 -0.661 7.387 -23.764 1.00 23.11 C ATOM 211 CD1 PHE A 17 0.201 7.426 -24.850 1.00 74.21 C ATOM 212 CD2 PHE A 17 -0.694 8.474 -22.900 1.00 3.25 C ATOM 213 CE1 PHE A 17 1.006 8.526 -25.072 1.00 70.22 C ATOM 214 CE2 PHE A 17 0.108 9.576 -23.121 1.00 25.21 C ATOM 215 CZ PHE A 17 0.961 9.602 -24.206 1.00 45.40 C ATOM 0 HA PHE A 17 -0.097 4.743 -24.196 1.00 3.42 H new ATOM 0 HB2 PHE A 17 -2.273 6.134 -24.343 1.00 25.25 H new ATOM 0 HB3 PHE A 17 -2.121 6.364 -22.613 1.00 25.25 H new ATOM 0 HD1 PHE A 17 0.243 6.587 -25.529 1.00 74.21 H new ATOM 0 HD2 PHE A 17 -1.354 8.457 -22.046 1.00 3.25 H new ATOM 0 HE1 PHE A 17 1.671 8.545 -25.923 1.00 70.22 H new ATOM 0 HE2 PHE A 17 0.068 10.417 -22.445 1.00 25.21 H new ATOM 0 HZ PHE A 17 1.592 10.462 -24.378 1.00 45.40 H new ATOM 225 N PHE A 18 0.535 5.733 -21.572 1.00 10.51 N ATOM 226 CA PHE A 18 1.366 5.589 -20.381 1.00 50.04 C ATOM 227 C PHE A 18 0.982 6.594 -19.303 1.00 10.14 C ATOM 228 O PHE A 18 0.708 7.762 -19.587 1.00 64.22 O ATOM 229 CB PHE A 18 2.861 5.701 -20.734 1.00 0.03 C ATOM 230 CG PHE A 18 3.298 7.006 -21.354 1.00 53.34 C ATOM 231 CD1 PHE A 18 3.620 8.097 -20.558 1.00 52.42 C ATOM 232 CD2 PHE A 18 3.424 7.129 -22.728 1.00 61.11 C ATOM 233 CE1 PHE A 18 4.042 9.283 -21.121 1.00 42.02 C ATOM 234 CE2 PHE A 18 3.852 8.313 -23.296 1.00 74.44 C ATOM 235 CZ PHE A 18 4.163 9.390 -22.492 1.00 11.54 C ATOM 0 H PHE A 18 0.518 6.669 -21.976 1.00 10.51 H new ATOM 0 HA PHE A 18 1.187 4.593 -19.977 1.00 50.04 H new ATOM 0 HB2 PHE A 18 3.442 5.541 -19.826 1.00 0.03 H new ATOM 0 HB3 PHE A 18 3.114 4.893 -21.420 1.00 0.03 H new ATOM 0 HD1 PHE A 18 3.539 8.016 -19.484 1.00 52.42 H new ATOM 0 HD2 PHE A 18 3.185 6.289 -23.363 1.00 61.11 H new ATOM 0 HE1 PHE A 18 4.278 10.127 -20.490 1.00 42.02 H new ATOM 0 HE2 PHE A 18 3.943 8.396 -24.369 1.00 74.44 H new ATOM 0 HZ PHE A 18 4.501 10.316 -22.934 1.00 11.54 H new ATOM 245 N VAL A 19 0.954 6.104 -18.059 1.00 64.01 N ATOM 246 CA VAL A 19 0.469 6.870 -16.908 1.00 61.04 C ATOM 247 C VAL A 19 1.326 6.569 -15.677 1.00 43.40 C ATOM 248 O VAL A 19 1.611 5.402 -15.380 1.00 52.44 O ATOM 249 CB VAL A 19 -1.013 6.533 -16.583 1.00 53.32 C ATOM 250 CG1 VAL A 19 -1.525 7.371 -15.413 1.00 65.33 C ATOM 251 CG2 VAL A 19 -1.902 6.720 -17.813 1.00 2.33 C ATOM 0 H VAL A 19 1.268 5.163 -17.822 1.00 64.01 H new ATOM 0 HA VAL A 19 0.539 7.927 -17.166 1.00 61.04 H new ATOM 0 HB VAL A 19 -1.057 5.484 -16.290 1.00 53.32 H new ATOM 0 HG11 VAL A 19 -2.564 7.114 -15.208 1.00 65.33 H new ATOM 0 HG12 VAL A 19 -0.920 7.169 -14.529 1.00 65.33 H new ATOM 0 HG13 VAL A 19 -1.456 8.429 -15.666 1.00 65.33 H new ATOM 0 HG21 VAL A 19 -2.933 6.477 -17.557 1.00 2.33 H new ATOM 0 HG22 VAL A 19 -1.846 7.755 -18.149 1.00 2.33 H new ATOM 0 HG23 VAL A 19 -1.562 6.061 -18.612 1.00 2.33 H new ATOM 261 N LEU A 20 1.721 7.620 -14.967 1.00 71.33 N ATOM 262 CA LEU A 20 2.636 7.515 -13.832 1.00 52.24 C ATOM 263 C LEU A 20 1.982 8.051 -12.557 1.00 2.41 C ATOM 264 O LEU A 20 1.240 9.036 -12.603 1.00 61.32 O ATOM 265 CB LEU A 20 3.909 8.322 -14.132 1.00 34.34 C ATOM 266 CG LEU A 20 5.118 8.019 -13.240 1.00 23.03 C ATOM 267 CD1 LEU A 20 5.595 6.584 -13.458 1.00 45.00 C ATOM 268 CD2 LEU A 20 6.242 9.015 -13.511 1.00 31.20 C ATOM 0 H LEU A 20 1.415 8.573 -15.162 1.00 71.33 H new ATOM 0 HA LEU A 20 2.886 6.465 -13.679 1.00 52.24 H new ATOM 0 HB2 LEU A 20 4.193 8.144 -15.169 1.00 34.34 H new ATOM 0 HB3 LEU A 20 3.673 9.383 -14.044 1.00 34.34 H new ATOM 0 HG LEU A 20 4.818 8.122 -12.197 1.00 23.03 H new ATOM 0 HD11 LEU A 20 6.454 6.385 -12.817 1.00 45.00 H new ATOM 0 HD12 LEU A 20 4.790 5.892 -13.211 1.00 45.00 H new ATOM 0 HD13 LEU A 20 5.882 6.450 -14.501 1.00 45.00 H new ATOM 0 HD21 LEU A 20 7.093 8.786 -12.870 1.00 31.20 H new ATOM 0 HD22 LEU A 20 6.546 8.946 -14.556 1.00 31.20 H new ATOM 0 HD23 LEU A 20 5.891 10.025 -13.302 1.00 31.20 H new ATOM 280 N VAL A 21 2.258 7.402 -11.426 1.00 52.14 N ATOM 281 CA VAL A 21 1.792 7.877 -10.123 1.00 71.23 C ATOM 282 C VAL A 21 2.958 7.950 -9.135 1.00 12.22 C ATOM 283 O VAL A 21 3.898 7.157 -9.214 1.00 72.33 O ATOM 284 CB VAL A 21 0.669 6.977 -9.538 1.00 12.52 C ATOM 285 CG1 VAL A 21 -0.571 7.008 -10.429 1.00 73.44 C ATOM 286 CG2 VAL A 21 1.158 5.542 -9.342 1.00 14.24 C ATOM 0 H VAL A 21 2.805 6.542 -11.386 1.00 52.14 H new ATOM 0 HA VAL A 21 1.376 8.873 -10.276 1.00 71.23 H new ATOM 0 HB VAL A 21 0.398 7.376 -8.560 1.00 12.52 H new ATOM 0 HG11 VAL A 21 -1.344 6.371 -9.999 1.00 73.44 H new ATOM 0 HG12 VAL A 21 -0.942 8.030 -10.500 1.00 73.44 H new ATOM 0 HG13 VAL A 21 -0.313 6.645 -11.424 1.00 73.44 H new ATOM 0 HG21 VAL A 21 0.351 4.935 -8.931 1.00 14.24 H new ATOM 0 HG22 VAL A 21 1.470 5.130 -10.302 1.00 14.24 H new ATOM 0 HG23 VAL A 21 2.003 5.536 -8.653 1.00 14.24 H new ATOM 296 N ASN A 22 2.897 8.907 -8.214 1.00 5.53 N ATOM 297 CA ASN A 22 3.954 9.105 -7.221 1.00 74.14 C ATOM 298 C ASN A 22 3.388 9.014 -5.809 1.00 13.30 C ATOM 299 O ASN A 22 2.182 9.167 -5.605 1.00 42.42 O ATOM 300 CB ASN A 22 4.639 10.469 -7.414 1.00 33.32 C ATOM 301 CG ASN A 22 5.469 10.542 -8.686 1.00 72.42 C ATOM 302 OD1 ASN A 22 4.967 10.904 -9.750 1.00 41.10 O ATOM 303 ND2 ASN A 22 6.748 10.212 -8.585 1.00 14.32 N ATOM 0 H ASN A 22 2.121 9.564 -8.133 1.00 5.53 H new ATOM 0 HA ASN A 22 4.693 8.316 -7.361 1.00 74.14 H new ATOM 0 HB2 ASN A 22 3.880 11.251 -7.437 1.00 33.32 H new ATOM 0 HB3 ASN A 22 5.280 10.672 -6.556 1.00 33.32 H new ATOM 0 HD21 ASN A 22 7.352 10.253 -9.406 1.00 14.32 H new ATOM 0 HD22 ASN A 22 7.129 9.917 -7.686 1.00 14.32 H new ATOM 310 N ASP A 23 4.274 8.793 -4.841 1.00 70.14 N ATOM 311 CA ASP A 23 3.896 8.675 -3.428 1.00 12.10 C ATOM 312 C ASP A 23 3.186 9.938 -2.938 1.00 71.41 C ATOM 313 O ASP A 23 2.384 9.895 -2.003 1.00 71.12 O ATOM 314 CB ASP A 23 5.145 8.428 -2.572 1.00 34.54 C ATOM 315 CG ASP A 23 6.162 9.555 -2.688 1.00 42.35 C ATOM 316 OD1 ASP A 23 6.710 9.755 -3.794 1.00 24.14 O ATOM 317 OD2 ASP A 23 6.437 10.234 -1.675 1.00 1.54 O ATOM 0 H ASP A 23 5.275 8.690 -5.010 1.00 70.14 H new ATOM 0 HA ASP A 23 3.210 7.833 -3.332 1.00 12.10 H new ATOM 0 HB2 ASP A 23 4.850 8.315 -1.529 1.00 34.54 H new ATOM 0 HB3 ASP A 23 5.610 7.490 -2.876 1.00 34.54 H new ATOM 322 N GLU A 24 3.476 11.051 -3.597 1.00 62.34 N ATOM 323 CA GLU A 24 2.933 12.357 -3.231 1.00 11.53 C ATOM 324 C GLU A 24 1.536 12.572 -3.826 1.00 61.53 C ATOM 325 O GLU A 24 1.103 13.713 -3.996 1.00 72.22 O ATOM 326 CB GLU A 24 3.890 13.447 -3.725 1.00 73.32 C ATOM 327 CG GLU A 24 5.298 13.325 -3.148 1.00 13.22 C ATOM 328 CD GLU A 24 6.295 14.249 -3.823 1.00 2.14 C ATOM 329 OE1 GLU A 24 6.216 15.477 -3.602 1.00 51.24 O ATOM 330 OE2 GLU A 24 7.164 13.747 -4.569 1.00 11.22 O ATOM 0 H GLU A 24 4.098 11.076 -4.405 1.00 62.34 H new ATOM 0 HA GLU A 24 2.837 12.405 -2.146 1.00 11.53 H new ATOM 0 HB2 GLU A 24 3.946 13.405 -4.813 1.00 73.32 H new ATOM 0 HB3 GLU A 24 3.482 14.424 -3.464 1.00 73.32 H new ATOM 0 HG2 GLU A 24 5.269 13.547 -2.081 1.00 13.22 H new ATOM 0 HG3 GLU A 24 5.639 12.295 -3.249 1.00 13.22 H new ATOM 337 N GLU A 25 0.845 11.472 -4.141 1.00 62.13 N ATOM 338 CA GLU A 25 -0.513 11.516 -4.701 1.00 0.22 C ATOM 339 C GLU A 25 -0.521 12.155 -6.092 1.00 61.13 C ATOM 340 O GLU A 25 -1.578 12.514 -6.614 1.00 70.13 O ATOM 341 CB GLU A 25 -1.473 12.283 -3.774 1.00 4.34 C ATOM 342 CG GLU A 25 -1.666 11.652 -2.397 1.00 45.50 C ATOM 343 CD GLU A 25 -2.693 12.399 -1.562 1.00 73.30 C ATOM 344 OE1 GLU A 25 -2.318 13.371 -0.873 1.00 32.12 O ATOM 345 OE2 GLU A 25 -3.885 12.030 -1.601 1.00 62.44 O ATOM 0 H GLU A 25 1.209 10.527 -4.016 1.00 62.13 H new ATOM 0 HA GLU A 25 -0.856 10.485 -4.788 1.00 0.22 H new ATOM 0 HB2 GLU A 25 -1.098 13.298 -3.645 1.00 4.34 H new ATOM 0 HB3 GLU A 25 -2.444 12.361 -4.263 1.00 4.34 H new ATOM 0 HG2 GLU A 25 -1.981 10.615 -2.515 1.00 45.50 H new ATOM 0 HG3 GLU A 25 -0.712 11.637 -1.869 1.00 45.50 H new ATOM 352 N GLN A 26 0.658 12.290 -6.689 1.00 10.22 N ATOM 353 CA GLN A 26 0.789 12.922 -7.997 1.00 54.01 C ATOM 354 C GLN A 26 0.579 11.900 -9.108 1.00 30.13 C ATOM 355 O GLN A 26 1.266 10.882 -9.160 1.00 21.03 O ATOM 356 CB GLN A 26 2.169 13.575 -8.147 1.00 31.13 C ATOM 357 CG GLN A 26 2.462 14.658 -7.112 1.00 12.34 C ATOM 358 CD GLN A 26 3.770 15.387 -7.378 1.00 24.51 C ATOM 359 OE1 GLN A 26 4.198 15.521 -8.528 1.00 3.34 O ATOM 360 NE2 GLN A 26 4.411 15.869 -6.323 1.00 4.44 N ATOM 0 H GLN A 26 1.539 11.969 -6.287 1.00 10.22 H new ATOM 0 HA GLN A 26 0.024 13.694 -8.077 1.00 54.01 H new ATOM 0 HB2 GLN A 26 2.934 12.802 -8.075 1.00 31.13 H new ATOM 0 HB3 GLN A 26 2.247 14.009 -9.144 1.00 31.13 H new ATOM 0 HG2 GLN A 26 1.644 15.379 -7.105 1.00 12.34 H new ATOM 0 HG3 GLN A 26 2.498 14.207 -6.120 1.00 12.34 H new ATOM 0 HE21 GLN A 26 4.025 15.738 -5.388 1.00 4.44 H new ATOM 0 HE22 GLN A 26 5.290 16.371 -6.446 1.00 4.44 H new ATOM 369 N HIS A 27 -0.381 12.169 -9.981 1.00 62.23 N ATOM 370 CA HIS A 27 -0.639 11.320 -11.139 1.00 32.31 C ATOM 371 C HIS A 27 -0.477 12.137 -12.417 1.00 32.43 C ATOM 372 O HIS A 27 -1.077 13.201 -12.561 1.00 70.43 O ATOM 373 CB HIS A 27 -2.038 10.684 -11.052 1.00 4.31 C ATOM 374 CG HIS A 27 -3.152 11.659 -10.787 1.00 71.13 C ATOM 375 ND1 HIS A 27 -3.767 11.781 -9.559 1.00 63.43 N ATOM 376 CD2 HIS A 27 -3.776 12.547 -11.600 1.00 74.11 C ATOM 377 CE1 HIS A 27 -4.714 12.696 -9.631 1.00 60.13 C ATOM 378 NE2 HIS A 27 -4.739 13.177 -10.855 1.00 72.25 N ATOM 0 H HIS A 27 -1.000 12.976 -9.909 1.00 62.23 H new ATOM 0 HA HIS A 27 0.085 10.505 -11.153 1.00 32.31 H new ATOM 0 HB2 HIS A 27 -2.244 10.162 -11.986 1.00 4.31 H new ATOM 0 HB3 HIS A 27 -2.033 9.934 -10.261 1.00 4.31 H new ATOM 0 HD2 HIS A 27 -3.555 12.725 -12.642 1.00 74.11 H new ATOM 0 HE1 HIS A 27 -5.361 12.999 -8.821 1.00 60.13 H new ATOM 0 HE2 HIS A 27 -5.372 13.901 -11.195 1.00 72.25 H new ATOM 387 N SER A 28 0.353 11.644 -13.330 1.00 43.31 N ATOM 388 CA SER A 28 0.705 12.380 -14.540 1.00 70.43 C ATOM 389 C SER A 28 1.346 11.442 -15.566 1.00 3.04 C ATOM 390 O SER A 28 1.086 10.243 -15.558 1.00 45.11 O ATOM 391 CB SER A 28 1.660 13.523 -14.165 1.00 24.32 C ATOM 392 OG SER A 28 2.739 13.044 -13.375 1.00 33.21 O ATOM 0 H SER A 28 0.798 10.729 -13.254 1.00 43.31 H new ATOM 0 HA SER A 28 -0.193 12.799 -14.993 1.00 70.43 H new ATOM 0 HB2 SER A 28 2.047 13.991 -15.070 1.00 24.32 H new ATOM 0 HB3 SER A 28 1.116 14.292 -13.616 1.00 24.32 H new ATOM 0 HG SER A 28 3.335 13.788 -13.149 1.00 33.21 H new ATOM 398 N LEU A 29 2.168 11.996 -16.452 1.00 3.41 N ATOM 399 CA LEU A 29 2.902 11.212 -17.444 1.00 62.52 C ATOM 400 C LEU A 29 4.367 11.642 -17.437 1.00 23.32 C ATOM 401 O LEU A 29 4.699 12.694 -16.888 1.00 31.35 O ATOM 402 CB LEU A 29 2.298 11.382 -18.853 1.00 32.03 C ATOM 403 CG LEU A 29 2.410 12.786 -19.491 1.00 23.25 C ATOM 404 CD1 LEU A 29 1.996 12.744 -20.962 1.00 5.44 C ATOM 405 CD2 LEU A 29 1.564 13.810 -18.732 1.00 25.14 C ATOM 0 H LEU A 29 2.345 12.999 -16.504 1.00 3.41 H new ATOM 0 HA LEU A 29 2.827 10.157 -17.182 1.00 62.52 H new ATOM 0 HB2 LEU A 29 2.780 10.666 -19.519 1.00 32.03 H new ATOM 0 HB3 LEU A 29 1.243 11.113 -18.806 1.00 32.03 H new ATOM 0 HG LEU A 29 3.453 13.096 -19.429 1.00 23.25 H new ATOM 0 HD11 LEU A 29 2.082 13.742 -21.393 1.00 5.44 H new ATOM 0 HD12 LEU A 29 2.647 12.058 -21.504 1.00 5.44 H new ATOM 0 HD13 LEU A 29 0.964 12.403 -21.040 1.00 5.44 H new ATOM 0 HD21 LEU A 29 1.664 14.787 -19.205 1.00 25.14 H new ATOM 0 HD22 LEU A 29 0.518 13.503 -18.750 1.00 25.14 H new ATOM 0 HD23 LEU A 29 1.906 13.870 -17.699 1.00 25.14 H new ATOM 417 N TRP A 30 5.242 10.842 -18.042 1.00 23.42 N ATOM 418 CA TRP A 30 6.677 11.132 -18.035 1.00 41.14 C ATOM 419 C TRP A 30 7.238 11.157 -19.455 1.00 34.24 C ATOM 420 O TRP A 30 6.755 10.437 -20.330 1.00 3.43 O ATOM 421 CB TRP A 30 7.441 10.096 -17.192 1.00 13.11 C ATOM 422 CG TRP A 30 7.452 8.704 -17.767 1.00 12.31 C ATOM 423 CD1 TRP A 30 8.484 8.090 -18.425 1.00 71.00 C ATOM 424 CD2 TRP A 30 6.386 7.753 -17.737 1.00 3.12 C ATOM 425 NE1 TRP A 30 8.124 6.814 -18.781 1.00 33.35 N ATOM 426 CE2 TRP A 30 6.845 6.588 -18.378 1.00 25.44 C ATOM 427 CE3 TRP A 30 5.091 7.771 -17.227 1.00 53.21 C ATOM 428 CZ2 TRP A 30 6.056 5.456 -18.519 1.00 51.20 C ATOM 429 CZ3 TRP A 30 4.309 6.645 -17.368 1.00 55.34 C ATOM 430 CH2 TRP A 30 4.794 5.503 -18.009 1.00 73.31 C ATOM 0 H TRP A 30 4.986 9.991 -18.542 1.00 23.42 H new ATOM 0 HA TRP A 30 6.811 12.118 -17.589 1.00 41.14 H new ATOM 0 HB2 TRP A 30 8.471 10.433 -17.072 1.00 13.11 H new ATOM 0 HB3 TRP A 30 6.999 10.060 -16.196 1.00 13.11 H new ATOM 0 HD1 TRP A 30 9.442 8.544 -18.634 1.00 71.00 H new ATOM 0 HE1 TRP A 30 8.719 6.144 -19.269 1.00 33.35 H new ATOM 0 HE3 TRP A 30 4.707 8.650 -16.731 1.00 53.21 H new ATOM 0 HZ2 TRP A 30 6.428 4.571 -19.014 1.00 51.20 H new ATOM 0 HZ3 TRP A 30 3.303 6.646 -16.976 1.00 55.34 H new ATOM 0 HH2 TRP A 30 4.154 4.638 -18.102 1.00 73.31 H new ATOM 441 N PRO A 31 8.260 11.998 -19.707 1.00 52.54 N ATOM 442 CA PRO A 31 8.970 12.013 -20.986 1.00 35.33 C ATOM 443 C PRO A 31 9.816 10.748 -21.163 1.00 43.41 C ATOM 444 O PRO A 31 10.920 10.647 -20.623 1.00 35.31 O ATOM 445 CB PRO A 31 9.863 13.271 -20.911 1.00 30.22 C ATOM 446 CG PRO A 31 9.370 14.035 -19.723 1.00 33.12 C ATOM 447 CD PRO A 31 8.797 13.011 -18.783 1.00 24.30 C ATOM 0 HA PRO A 31 8.290 12.036 -21.837 1.00 35.33 H new ATOM 0 HB2 PRO A 31 10.913 13.002 -20.797 1.00 30.22 H new ATOM 0 HB3 PRO A 31 9.783 13.865 -21.821 1.00 30.22 H new ATOM 0 HG2 PRO A 31 10.181 14.588 -19.250 1.00 33.12 H new ATOM 0 HG3 PRO A 31 8.614 14.764 -20.014 1.00 33.12 H new ATOM 0 HD2 PRO A 31 9.558 12.595 -18.122 1.00 24.30 H new ATOM 0 HD3 PRO A 31 8.019 13.434 -18.147 1.00 24.30 H new ATOM 455 N ALA A 32 9.288 9.786 -21.915 1.00 64.13 N ATOM 456 CA ALA A 32 9.967 8.509 -22.149 1.00 5.22 C ATOM 457 C ALA A 32 11.276 8.710 -22.917 1.00 54.03 C ATOM 458 O ALA A 32 12.067 7.779 -23.074 1.00 51.42 O ATOM 459 CB ALA A 32 9.047 7.552 -22.901 1.00 31.45 C ATOM 0 H ALA A 32 8.383 9.866 -22.378 1.00 64.13 H new ATOM 0 HA ALA A 32 10.212 8.073 -21.180 1.00 5.22 H new ATOM 0 HB1 ALA A 32 9.564 6.607 -23.069 1.00 31.45 H new ATOM 0 HB2 ALA A 32 8.147 7.374 -22.312 1.00 31.45 H new ATOM 0 HB3 ALA A 32 8.772 7.990 -23.860 1.00 31.45 H new ATOM 465 N PHE A 33 11.503 9.940 -23.370 1.00 65.24 N ATOM 466 CA PHE A 33 12.704 10.292 -24.124 1.00 41.30 C ATOM 467 C PHE A 33 13.882 10.544 -23.179 1.00 64.43 C ATOM 468 O PHE A 33 14.997 10.818 -23.624 1.00 54.03 O ATOM 469 CB PHE A 33 12.447 11.549 -24.970 1.00 70.23 C ATOM 470 CG PHE A 33 11.176 11.490 -25.788 1.00 14.54 C ATOM 471 CD1 PHE A 33 11.128 10.782 -26.980 1.00 34.35 C ATOM 472 CD2 PHE A 33 10.029 12.147 -25.358 1.00 21.21 C ATOM 473 CE1 PHE A 33 9.963 10.729 -27.725 1.00 3.51 C ATOM 474 CE2 PHE A 33 8.863 12.096 -26.099 1.00 25.54 C ATOM 475 CZ PHE A 33 8.832 11.387 -27.283 1.00 72.43 C ATOM 0 H PHE A 33 10.861 10.720 -23.225 1.00 65.24 H new ATOM 0 HA PHE A 33 12.951 9.457 -24.780 1.00 41.30 H new ATOM 0 HB2 PHE A 33 12.403 12.416 -24.310 1.00 70.23 H new ATOM 0 HB3 PHE A 33 13.292 11.702 -25.641 1.00 70.23 H new ATOM 0 HD1 PHE A 33 12.010 10.266 -27.331 1.00 34.35 H new ATOM 0 HD2 PHE A 33 10.049 12.704 -24.433 1.00 21.21 H new ATOM 0 HE1 PHE A 33 9.938 10.174 -28.651 1.00 3.51 H new ATOM 0 HE2 PHE A 33 7.978 12.610 -25.752 1.00 25.54 H new ATOM 0 HZ PHE A 33 7.923 11.347 -27.864 1.00 72.43 H new ATOM 485 N ALA A 34 13.624 10.458 -21.873 1.00 11.31 N ATOM 486 CA ALA A 34 14.649 10.691 -20.857 1.00 4.15 C ATOM 487 C ALA A 34 14.509 9.692 -19.713 1.00 15.35 C ATOM 488 O ALA A 34 13.596 8.861 -19.717 1.00 1.33 O ATOM 489 CB ALA A 34 14.558 12.118 -20.327 1.00 42.14 C ATOM 0 H ALA A 34 12.706 10.227 -21.493 1.00 11.31 H new ATOM 0 HA ALA A 34 15.627 10.552 -21.319 1.00 4.15 H new ATOM 0 HB1 ALA A 34 15.328 12.275 -19.572 1.00 42.14 H new ATOM 0 HB2 ALA A 34 14.705 12.821 -21.147 1.00 42.14 H new ATOM 0 HB3 ALA A 34 13.576 12.279 -19.883 1.00 42.14 H new ATOM 495 N ASP A 35 15.420 9.769 -18.742 1.00 65.10 N ATOM 496 CA ASP A 35 15.364 8.907 -17.561 1.00 21.44 C ATOM 497 C ASP A 35 14.362 9.468 -16.559 1.00 35.34 C ATOM 498 O ASP A 35 14.305 10.683 -16.336 1.00 10.32 O ATOM 499 CB ASP A 35 16.745 8.774 -16.900 1.00 10.33 C ATOM 500 CG ASP A 35 17.791 8.183 -17.833 1.00 71.31 C ATOM 501 OD1 ASP A 35 17.852 6.940 -17.963 1.00 74.13 O ATOM 502 OD2 ASP A 35 18.552 8.959 -18.450 1.00 62.15 O ATOM 0 H ASP A 35 16.206 10.420 -18.750 1.00 65.10 H new ATOM 0 HA ASP A 35 15.046 7.915 -17.881 1.00 21.44 H new ATOM 0 HB2 ASP A 35 17.078 9.756 -16.564 1.00 10.33 H new ATOM 0 HB3 ASP A 35 16.659 8.146 -16.013 1.00 10.33 H new ATOM 507 N VAL A 36 13.581 8.584 -15.958 1.00 51.02 N ATOM 508 CA VAL A 36 12.517 8.981 -15.043 1.00 14.20 C ATOM 509 C VAL A 36 13.045 9.050 -13.605 1.00 74.22 C ATOM 510 O VAL A 36 13.619 8.078 -13.107 1.00 4.35 O ATOM 511 CB VAL A 36 11.327 7.989 -15.113 1.00 52.15 C ATOM 512 CG1 VAL A 36 10.059 8.604 -14.518 1.00 54.14 C ATOM 513 CG2 VAL A 36 11.097 7.528 -16.550 1.00 3.12 C ATOM 0 H VAL A 36 13.664 7.576 -16.088 1.00 51.02 H new ATOM 0 HA VAL A 36 12.168 9.968 -15.345 1.00 14.20 H new ATOM 0 HB VAL A 36 11.578 7.114 -14.513 1.00 52.15 H new ATOM 0 HG11 VAL A 36 9.242 7.885 -14.581 1.00 54.14 H new ATOM 0 HG12 VAL A 36 10.235 8.862 -13.474 1.00 54.14 H new ATOM 0 HG13 VAL A 36 9.795 9.503 -15.075 1.00 54.14 H new ATOM 0 HG21 VAL A 36 10.258 6.833 -16.579 1.00 3.12 H new ATOM 0 HG22 VAL A 36 10.875 8.391 -17.178 1.00 3.12 H new ATOM 0 HG23 VAL A 36 11.993 7.031 -16.921 1.00 3.12 H new ATOM 523 N PRO A 37 12.856 10.194 -12.916 1.00 42.20 N ATOM 524 CA PRO A 37 13.380 10.404 -11.555 1.00 21.34 C ATOM 525 C PRO A 37 12.719 9.486 -10.525 1.00 1.14 C ATOM 526 O PRO A 37 11.549 9.666 -10.197 1.00 71.23 O ATOM 527 CB PRO A 37 13.042 11.868 -11.262 1.00 33.33 C ATOM 528 CG PRO A 37 11.896 12.191 -12.161 1.00 74.14 C ATOM 529 CD PRO A 37 12.101 11.368 -13.402 1.00 3.15 C ATOM 0 HA PRO A 37 14.445 10.178 -11.493 1.00 21.34 H new ATOM 0 HB2 PRO A 37 12.773 12.008 -10.215 1.00 33.33 H new ATOM 0 HB3 PRO A 37 13.895 12.517 -11.462 1.00 33.33 H new ATOM 0 HG2 PRO A 37 10.946 11.949 -11.685 1.00 74.14 H new ATOM 0 HG3 PRO A 37 11.873 13.255 -12.397 1.00 74.14 H new ATOM 0 HD2 PRO A 37 11.152 11.077 -13.852 1.00 3.15 H new ATOM 0 HD3 PRO A 37 12.658 11.918 -14.161 1.00 3.15 H new ATOM 537 N ALA A 38 13.493 8.533 -10.005 1.00 5.25 N ATOM 538 CA ALA A 38 12.985 7.473 -9.122 1.00 34.34 C ATOM 539 C ALA A 38 12.028 7.994 -8.040 1.00 32.33 C ATOM 540 O ALA A 38 12.135 9.139 -7.583 1.00 13.31 O ATOM 541 CB ALA A 38 14.151 6.733 -8.478 1.00 11.05 C ATOM 0 H ALA A 38 14.495 8.471 -10.183 1.00 5.25 H new ATOM 0 HA ALA A 38 12.407 6.792 -9.746 1.00 34.34 H new ATOM 0 HB1 ALA A 38 13.768 5.949 -7.825 1.00 11.05 H new ATOM 0 HB2 ALA A 38 14.772 6.287 -9.255 1.00 11.05 H new ATOM 0 HB3 ALA A 38 14.748 7.433 -7.893 1.00 11.05 H new ATOM 547 N GLY A 39 11.102 7.129 -7.627 1.00 34.21 N ATOM 548 CA GLY A 39 10.084 7.490 -6.650 1.00 13.01 C ATOM 549 C GLY A 39 8.692 7.481 -7.255 1.00 60.32 C ATOM 550 O GLY A 39 7.780 8.149 -6.761 1.00 53.32 O ATOM 0 H GLY A 39 11.039 6.167 -7.959 1.00 34.21 H new ATOM 0 HA2 GLY A 39 10.121 6.793 -5.813 1.00 13.01 H new ATOM 0 HA3 GLY A 39 10.300 8.481 -6.250 1.00 13.01 H new ATOM 554 N TRP A 40 8.532 6.715 -8.331 1.00 51.51 N ATOM 555 CA TRP A 40 7.264 6.624 -9.050 1.00 73.43 C ATOM 556 C TRP A 40 6.863 5.169 -9.279 1.00 13.52 C ATOM 557 O TRP A 40 7.698 4.267 -9.222 1.00 74.51 O ATOM 558 CB TRP A 40 7.388 7.337 -10.404 1.00 45.14 C ATOM 559 CG TRP A 40 8.675 7.022 -11.111 1.00 44.13 C ATOM 560 CD1 TRP A 40 9.779 7.809 -11.142 1.00 34.43 C ATOM 561 CD2 TRP A 40 8.999 5.846 -11.869 1.00 12.14 C ATOM 562 NE1 TRP A 40 10.780 7.206 -11.854 1.00 74.20 N ATOM 563 CE2 TRP A 40 10.326 5.998 -12.316 1.00 71.13 C ATOM 564 CE3 TRP A 40 8.304 4.681 -12.211 1.00 32.41 C ATOM 565 CZ2 TRP A 40 10.968 5.034 -13.084 1.00 14.53 C ATOM 566 CZ3 TRP A 40 8.944 3.725 -12.975 1.00 71.15 C ATOM 567 CH2 TRP A 40 10.265 3.906 -13.402 1.00 62.31 C ATOM 0 H TRP A 40 9.276 6.141 -8.728 1.00 51.51 H new ATOM 0 HA TRP A 40 6.494 7.102 -8.445 1.00 73.43 H new ATOM 0 HB2 TRP A 40 6.550 7.050 -11.039 1.00 45.14 H new ATOM 0 HB3 TRP A 40 7.317 8.414 -10.250 1.00 45.14 H new ATOM 0 HD1 TRP A 40 9.857 8.777 -10.670 1.00 34.43 H new ATOM 0 HE1 TRP A 40 11.710 7.592 -12.014 1.00 74.20 H new ATOM 0 HE3 TRP A 40 7.286 4.532 -11.884 1.00 32.41 H new ATOM 0 HZ2 TRP A 40 11.986 5.171 -13.418 1.00 14.53 H new ATOM 0 HZ3 TRP A 40 8.417 2.823 -13.248 1.00 71.15 H new ATOM 0 HH2 TRP A 40 10.739 3.138 -13.995 1.00 62.31 H new ATOM 578 N ARG A 41 5.580 4.959 -9.539 1.00 24.31 N ATOM 579 CA ARG A 41 5.053 3.662 -9.951 1.00 20.05 C ATOM 580 C ARG A 41 4.346 3.825 -11.294 1.00 55.23 C ATOM 581 O ARG A 41 3.487 4.698 -11.447 1.00 13.03 O ATOM 582 CB ARG A 41 4.074 3.105 -8.902 1.00 53.34 C ATOM 583 CG ARG A 41 4.713 2.739 -7.558 1.00 52.42 C ATOM 584 CD ARG A 41 5.676 1.551 -7.664 1.00 12.34 C ATOM 585 NE ARG A 41 6.937 1.911 -8.312 1.00 63.22 N ATOM 586 CZ ARG A 41 7.626 1.114 -9.131 1.00 44.45 C ATOM 587 NH1 ARG A 41 7.186 -0.104 -9.416 1.00 42.12 N ATOM 588 NH2 ARG A 41 8.756 1.546 -9.665 1.00 31.14 N ATOM 0 H ARG A 41 4.869 5.688 -9.470 1.00 24.31 H new ATOM 0 HA ARG A 41 5.877 2.955 -10.045 1.00 20.05 H new ATOM 0 HB2 ARG A 41 3.292 3.844 -8.727 1.00 53.34 H new ATOM 0 HB3 ARG A 41 3.590 2.219 -9.312 1.00 53.34 H new ATOM 0 HG2 ARG A 41 5.251 3.604 -7.169 1.00 52.42 H new ATOM 0 HG3 ARG A 41 3.928 2.502 -6.840 1.00 52.42 H new ATOM 0 HD2 ARG A 41 5.881 1.163 -6.666 1.00 12.34 H new ATOM 0 HD3 ARG A 41 5.198 0.749 -8.226 1.00 12.34 H new ATOM 0 HE ARG A 41 7.317 2.839 -8.124 1.00 63.22 H new ATOM 0 HH11 ARG A 41 6.313 -0.439 -9.008 1.00 42.12 H new ATOM 0 HH12 ARG A 41 7.720 -0.705 -10.043 1.00 42.12 H new ATOM 0 HH21 ARG A 41 9.096 2.483 -9.450 1.00 31.14 H new ATOM 0 HH22 ARG A 41 9.288 0.942 -10.292 1.00 31.14 H new ATOM 602 N VAL A 42 4.723 3.005 -12.268 1.00 41.41 N ATOM 603 CA VAL A 42 4.160 3.092 -13.613 1.00 54.33 C ATOM 604 C VAL A 42 2.907 2.213 -13.727 1.00 41.04 C ATOM 605 O VAL A 42 2.963 1.004 -13.507 1.00 60.22 O ATOM 606 CB VAL A 42 5.220 2.702 -14.688 1.00 3.04 C ATOM 607 CG1 VAL A 42 5.743 1.280 -14.473 1.00 41.04 C ATOM 608 CG2 VAL A 42 4.666 2.873 -16.103 1.00 13.44 C ATOM 0 H VAL A 42 5.419 2.269 -12.152 1.00 41.41 H new ATOM 0 HA VAL A 42 3.868 4.126 -13.797 1.00 54.33 H new ATOM 0 HB VAL A 42 6.062 3.384 -14.573 1.00 3.04 H new ATOM 0 HG11 VAL A 42 6.480 1.043 -15.241 1.00 41.04 H new ATOM 0 HG12 VAL A 42 6.208 1.208 -13.490 1.00 41.04 H new ATOM 0 HG13 VAL A 42 4.915 0.574 -14.535 1.00 41.04 H new ATOM 0 HG21 VAL A 42 5.429 2.593 -16.829 1.00 13.44 H new ATOM 0 HG22 VAL A 42 3.792 2.235 -16.231 1.00 13.44 H new ATOM 0 HG23 VAL A 42 4.381 3.914 -16.259 1.00 13.44 H new ATOM 618 N VAL A 43 1.771 2.840 -14.036 1.00 12.04 N ATOM 619 CA VAL A 43 0.486 2.135 -14.136 1.00 4.12 C ATOM 620 C VAL A 43 0.238 1.672 -15.572 1.00 0.32 C ATOM 621 O VAL A 43 -0.294 0.588 -15.815 1.00 14.03 O ATOM 622 CB VAL A 43 -0.688 3.044 -13.684 1.00 51.33 C ATOM 623 CG1 VAL A 43 -2.022 2.298 -13.750 1.00 51.05 C ATOM 624 CG2 VAL A 43 -0.436 3.588 -12.279 1.00 73.33 C ATOM 0 H VAL A 43 1.712 3.841 -14.223 1.00 12.04 H new ATOM 0 HA VAL A 43 0.536 1.268 -13.477 1.00 4.12 H new ATOM 0 HB VAL A 43 -0.746 3.887 -14.372 1.00 51.33 H new ATOM 0 HG11 VAL A 43 -2.826 2.960 -13.428 1.00 51.05 H new ATOM 0 HG12 VAL A 43 -2.208 1.974 -14.774 1.00 51.05 H new ATOM 0 HG13 VAL A 43 -1.985 1.427 -13.095 1.00 51.05 H new ATOM 0 HG21 VAL A 43 -1.270 4.223 -11.980 1.00 73.33 H new ATOM 0 HG22 VAL A 43 -0.342 2.758 -11.579 1.00 73.33 H new ATOM 0 HG23 VAL A 43 0.484 4.172 -12.275 1.00 73.33 H new ATOM 634 N HIS A 44 0.627 2.514 -16.513 1.00 64.55 N ATOM 635 CA HIS A 44 0.492 2.218 -17.934 1.00 44.42 C ATOM 636 C HIS A 44 1.810 2.537 -18.631 1.00 73.35 C ATOM 637 O HIS A 44 2.409 3.576 -18.352 1.00 2.12 O ATOM 638 CB HIS A 44 -0.644 3.043 -18.559 1.00 33.41 C ATOM 639 CG HIS A 44 -2.029 2.583 -18.213 1.00 64.22 C ATOM 640 ND1 HIS A 44 -2.981 3.405 -17.659 1.00 63.31 N ATOM 641 CD2 HIS A 44 -2.639 1.393 -18.412 1.00 24.33 C ATOM 642 CE1 HIS A 44 -4.115 2.744 -17.536 1.00 61.35 C ATOM 643 NE2 HIS A 44 -3.942 1.515 -17.989 1.00 12.24 N ATOM 0 H HIS A 44 1.046 3.423 -16.317 1.00 64.55 H new ATOM 0 HA HIS A 44 0.250 1.162 -18.057 1.00 44.42 H new ATOM 0 HB2 HIS A 44 -0.534 4.081 -18.245 1.00 33.41 H new ATOM 0 HB3 HIS A 44 -0.532 3.024 -19.643 1.00 33.41 H new ATOM 0 HD2 HIS A 44 -2.185 0.506 -18.828 1.00 24.33 H new ATOM 0 HE1 HIS A 44 -5.034 3.142 -17.132 1.00 61.35 H new ATOM 0 HE2 HIS A 44 -4.652 0.783 -18.020 1.00 12.24 H new ATOM 652 N GLY A 45 2.250 1.651 -19.523 1.00 42.11 N ATOM 653 CA GLY A 45 3.534 1.813 -20.191 1.00 12.53 C ATOM 654 C GLY A 45 3.411 2.461 -21.556 1.00 61.03 C ATOM 655 O GLY A 45 2.335 2.466 -22.151 1.00 13.13 O ATOM 0 H GLY A 45 1.734 0.815 -19.798 1.00 42.11 H new ATOM 0 HA2 GLY A 45 4.190 2.418 -19.565 1.00 12.53 H new ATOM 0 HA3 GLY A 45 4.007 0.837 -20.299 1.00 12.53 H new ATOM 659 N GLU A 46 4.520 3.007 -22.053 1.00 70.20 N ATOM 660 CA GLU A 46 4.547 3.697 -23.344 1.00 12.32 C ATOM 661 C GLU A 46 4.196 2.738 -24.488 1.00 41.42 C ATOM 662 O GLU A 46 4.728 1.626 -24.568 1.00 12.04 O ATOM 663 CB GLU A 46 5.918 4.366 -23.588 1.00 10.22 C ATOM 664 CG GLU A 46 7.128 3.426 -23.523 1.00 43.31 C ATOM 665 CD GLU A 46 7.487 2.999 -22.105 1.00 74.34 C ATOM 666 OE1 GLU A 46 8.149 3.779 -21.389 1.00 5.12 O ATOM 667 OE2 GLU A 46 7.104 1.882 -21.695 1.00 62.12 O ATOM 0 H GLU A 46 5.421 2.984 -21.576 1.00 70.20 H new ATOM 0 HA GLU A 46 3.790 4.481 -23.318 1.00 12.32 H new ATOM 0 HB2 GLU A 46 5.902 4.843 -24.568 1.00 10.22 H new ATOM 0 HB3 GLU A 46 6.054 5.157 -22.851 1.00 10.22 H new ATOM 0 HG2 GLU A 46 6.921 2.538 -24.121 1.00 43.31 H new ATOM 0 HG3 GLU A 46 7.988 3.921 -23.974 1.00 43.31 H new ATOM 674 N ALA A 47 3.302 3.181 -25.373 1.00 23.10 N ATOM 675 CA ALA A 47 2.789 2.336 -26.449 1.00 63.51 C ATOM 676 C ALA A 47 2.357 3.163 -27.662 1.00 73.41 C ATOM 677 O ALA A 47 2.499 4.388 -27.682 1.00 62.32 O ATOM 678 CB ALA A 47 1.629 1.491 -25.941 1.00 61.02 C ATOM 0 H ALA A 47 2.917 4.126 -25.364 1.00 23.10 H new ATOM 0 HA ALA A 47 3.597 1.679 -26.772 1.00 63.51 H new ATOM 0 HB1 ALA A 47 1.253 0.865 -26.750 1.00 61.02 H new ATOM 0 HB2 ALA A 47 1.971 0.859 -25.121 1.00 61.02 H new ATOM 0 HB3 ALA A 47 0.831 2.144 -25.587 1.00 61.02 H new ATOM 684 N ASP A 48 1.836 2.464 -28.670 1.00 43.44 N ATOM 685 CA ASP A 48 1.474 3.054 -29.964 1.00 51.31 C ATOM 686 C ASP A 48 0.352 4.093 -29.848 1.00 41.22 C ATOM 687 O ASP A 48 -0.268 4.256 -28.790 1.00 41.42 O ATOM 688 CB ASP A 48 1.033 1.944 -30.924 1.00 34.15 C ATOM 689 CG ASP A 48 2.086 0.862 -31.090 1.00 34.52 C ATOM 690 OD1 ASP A 48 2.077 -0.116 -30.303 1.00 61.52 O ATOM 691 OD2 ASP A 48 2.929 0.979 -32.003 1.00 44.10 O ATOM 0 H ASP A 48 1.651 1.463 -28.613 1.00 43.44 H new ATOM 0 HA ASP A 48 2.358 3.567 -30.343 1.00 51.31 H new ATOM 0 HB2 ASP A 48 0.111 1.495 -30.555 1.00 34.15 H new ATOM 0 HB3 ASP A 48 0.808 2.379 -31.898 1.00 34.15 H new ATOM 696 N ARG A 49 0.080 4.777 -30.966 1.00 53.53 N ATOM 697 CA ARG A 49 -0.984 5.777 -31.024 1.00 35.31 C ATOM 698 C ARG A 49 -2.333 5.166 -30.669 1.00 63.41 C ATOM 699 O ARG A 49 -3.119 5.776 -29.950 1.00 64.05 O ATOM 700 CB ARG A 49 -1.064 6.431 -32.408 1.00 64.50 C ATOM 701 CG ARG A 49 -2.390 7.151 -32.654 1.00 25.32 C ATOM 702 CD ARG A 49 -2.388 7.946 -33.947 1.00 61.13 C ATOM 703 NE ARG A 49 -1.942 7.157 -35.099 1.00 44.12 N ATOM 704 CZ ARG A 49 -2.291 7.420 -36.361 1.00 64.24 C ATOM 705 NH1 ARG A 49 -3.126 8.416 -36.634 1.00 24.55 N ATOM 706 NH2 ARG A 49 -1.804 6.681 -37.348 1.00 74.33 N ATOM 0 H ARG A 49 0.586 4.653 -31.843 1.00 53.53 H new ATOM 0 HA ARG A 49 -0.739 6.545 -30.290 1.00 35.31 H new ATOM 0 HB2 ARG A 49 -0.245 7.143 -32.515 1.00 64.50 H new ATOM 0 HB3 ARG A 49 -0.924 5.667 -33.173 1.00 64.50 H new ATOM 0 HG2 ARG A 49 -3.197 6.419 -32.682 1.00 25.32 H new ATOM 0 HG3 ARG A 49 -2.596 7.821 -31.819 1.00 25.32 H new ATOM 0 HD2 ARG A 49 -3.393 8.323 -34.138 1.00 61.13 H new ATOM 0 HD3 ARG A 49 -1.738 8.814 -33.833 1.00 61.13 H new ATOM 0 HE ARG A 49 -1.329 6.360 -34.927 1.00 44.12 H new ATOM 0 HH11 ARG A 49 -3.505 8.986 -35.878 1.00 24.55 H new ATOM 0 HH12 ARG A 49 -3.388 8.611 -37.600 1.00 24.55 H new ATOM 0 HH21 ARG A 49 -1.164 5.914 -37.143 1.00 74.33 H new ATOM 0 HH22 ARG A 49 -2.069 6.880 -38.313 1.00 74.33 H new ATOM 720 N ALA A 50 -2.607 3.976 -31.192 1.00 72.03 N ATOM 721 CA ALA A 50 -3.842 3.274 -30.870 1.00 51.03 C ATOM 722 C ALA A 50 -3.991 3.186 -29.358 1.00 12.03 C ATOM 723 O ALA A 50 -5.032 3.522 -28.803 1.00 12.24 O ATOM 724 CB ALA A 50 -3.853 1.885 -31.498 1.00 12.12 C ATOM 0 H ALA A 50 -1.993 3.480 -31.838 1.00 72.03 H new ATOM 0 HA ALA A 50 -4.687 3.828 -31.280 1.00 51.03 H new ATOM 0 HB1 ALA A 50 -4.784 1.379 -31.245 1.00 12.12 H new ATOM 0 HB2 ALA A 50 -3.772 1.975 -32.581 1.00 12.12 H new ATOM 0 HB3 ALA A 50 -3.011 1.307 -31.118 1.00 12.12 H new ATOM 730 N ALA A 51 -2.900 2.801 -28.708 1.00 52.32 N ATOM 731 CA ALA A 51 -2.847 2.672 -27.259 1.00 4.44 C ATOM 732 C ALA A 51 -3.070 4.027 -26.576 1.00 42.22 C ATOM 733 O ALA A 51 -3.660 4.115 -25.483 1.00 11.11 O ATOM 734 CB ALA A 51 -1.508 2.073 -26.869 1.00 13.05 C ATOM 0 H ALA A 51 -2.023 2.569 -29.174 1.00 52.32 H new ATOM 0 HA ALA A 51 -3.647 2.012 -26.924 1.00 4.44 H new ATOM 0 HB1 ALA A 51 -1.457 1.972 -25.785 1.00 13.05 H new ATOM 0 HB2 ALA A 51 -1.400 1.092 -27.331 1.00 13.05 H new ATOM 0 HB3 ALA A 51 -0.704 2.725 -27.211 1.00 13.05 H new ATOM 740 N CYS A 52 -2.573 5.079 -27.221 1.00 32.44 N ATOM 741 CA CYS A 52 -2.852 6.450 -26.793 1.00 51.42 C ATOM 742 C CYS A 52 -4.360 6.716 -26.843 1.00 23.32 C ATOM 743 O CYS A 52 -4.945 7.249 -25.897 1.00 3.22 O ATOM 744 CB CYS A 52 -2.110 7.451 -27.691 1.00 61.32 C ATOM 745 SG CYS A 52 -0.339 7.123 -27.870 1.00 33.32 S ATOM 0 H CYS A 52 -1.974 5.010 -28.044 1.00 32.44 H new ATOM 0 HA CYS A 52 -2.502 6.576 -25.768 1.00 51.42 H new ATOM 0 HB2 CYS A 52 -2.570 7.445 -28.679 1.00 61.32 H new ATOM 0 HB3 CYS A 52 -2.242 8.453 -27.284 1.00 61.32 H new ATOM 0 HG CYS A 52 0.294 7.580 -26.831 1.00 33.32 H new ATOM 751 N LEU A 53 -4.977 6.309 -27.950 1.00 43.35 N ATOM 752 CA LEU A 53 -6.410 6.495 -28.165 1.00 74.32 C ATOM 753 C LEU A 53 -7.216 5.565 -27.253 1.00 2.01 C ATOM 754 O LEU A 53 -8.371 5.841 -26.933 1.00 41.12 O ATOM 755 CB LEU A 53 -6.760 6.232 -29.644 1.00 44.01 C ATOM 756 CG LEU A 53 -6.077 7.164 -30.671 1.00 62.22 C ATOM 757 CD1 LEU A 53 -6.489 6.794 -32.095 1.00 70.12 C ATOM 758 CD2 LEU A 53 -6.409 8.626 -30.372 1.00 15.11 C ATOM 0 H LEU A 53 -4.499 5.842 -28.721 1.00 43.35 H new ATOM 0 HA LEU A 53 -6.669 7.525 -27.919 1.00 74.32 H new ATOM 0 HB2 LEU A 53 -6.495 5.202 -29.883 1.00 44.01 H new ATOM 0 HB3 LEU A 53 -7.840 6.319 -29.764 1.00 44.01 H new ATOM 0 HG LEU A 53 -4.998 7.035 -30.587 1.00 62.22 H new ATOM 0 HD11 LEU A 53 -5.997 7.462 -32.801 1.00 70.12 H new ATOM 0 HD12 LEU A 53 -6.195 5.765 -32.303 1.00 70.12 H new ATOM 0 HD13 LEU A 53 -7.570 6.890 -32.198 1.00 70.12 H new ATOM 0 HD21 LEU A 53 -5.920 9.267 -31.105 1.00 15.11 H new ATOM 0 HD22 LEU A 53 -7.488 8.772 -30.425 1.00 15.11 H new ATOM 0 HD23 LEU A 53 -6.056 8.882 -29.373 1.00 15.11 H new ATOM 770 N GLU A 54 -6.600 4.460 -26.843 1.00 54.41 N ATOM 771 CA GLU A 54 -7.240 3.511 -25.938 1.00 14.33 C ATOM 772 C GLU A 54 -7.227 4.036 -24.500 1.00 52.22 C ATOM 773 O GLU A 54 -8.196 3.857 -23.763 1.00 22.30 O ATOM 774 CB GLU A 54 -6.559 2.135 -26.038 1.00 0.25 C ATOM 775 CG GLU A 54 -6.751 1.477 -27.404 1.00 41.53 C ATOM 776 CD GLU A 54 -5.932 0.209 -27.593 1.00 73.12 C ATOM 777 OE1 GLU A 54 -4.765 0.307 -28.029 1.00 55.44 O ATOM 778 OE2 GLU A 54 -6.461 -0.892 -27.332 1.00 65.32 O ATOM 0 H GLU A 54 -5.655 4.199 -27.124 1.00 54.41 H new ATOM 0 HA GLU A 54 -8.282 3.395 -26.236 1.00 14.33 H new ATOM 0 HB2 GLU A 54 -5.493 2.247 -25.840 1.00 0.25 H new ATOM 0 HB3 GLU A 54 -6.959 1.480 -25.265 1.00 0.25 H new ATOM 0 HG2 GLU A 54 -7.807 1.240 -27.538 1.00 41.53 H new ATOM 0 HG3 GLU A 54 -6.483 2.191 -28.182 1.00 41.53 H new ATOM 785 N TYR A 55 -6.139 4.712 -24.111 1.00 63.34 N ATOM 786 CA TYR A 55 -6.035 5.286 -22.763 1.00 53.30 C ATOM 787 C TYR A 55 -7.217 6.206 -22.448 1.00 12.43 C ATOM 788 O TYR A 55 -7.848 6.073 -21.397 1.00 25.40 O ATOM 789 CB TYR A 55 -4.717 6.053 -22.575 1.00 54.33 C ATOM 790 CG TYR A 55 -4.722 6.985 -21.372 1.00 33.53 C ATOM 791 CD1 TYR A 55 -4.927 6.493 -20.087 1.00 42.04 C ATOM 792 CD2 TYR A 55 -4.540 8.357 -21.527 1.00 54.33 C ATOM 793 CE1 TYR A 55 -4.951 7.337 -18.995 1.00 5.14 C ATOM 794 CE2 TYR A 55 -4.559 9.207 -20.435 1.00 14.43 C ATOM 795 CZ TYR A 55 -4.767 8.691 -19.172 1.00 71.24 C ATOM 796 OH TYR A 55 -4.793 9.530 -18.083 1.00 1.32 O ATOM 0 H TYR A 55 -5.325 4.874 -24.704 1.00 63.34 H new ATOM 0 HA TYR A 55 -6.052 4.448 -22.066 1.00 53.30 H new ATOM 0 HB2 TYR A 55 -3.902 5.337 -22.467 1.00 54.33 H new ATOM 0 HB3 TYR A 55 -4.513 6.635 -23.474 1.00 54.33 H new ATOM 0 HD1 TYR A 55 -5.070 5.432 -19.941 1.00 42.04 H new ATOM 0 HD2 TYR A 55 -4.382 8.764 -22.515 1.00 54.33 H new ATOM 0 HE1 TYR A 55 -5.113 6.937 -18.005 1.00 5.14 H new ATOM 0 HE2 TYR A 55 -4.412 10.268 -20.570 1.00 14.43 H new ATOM 0 HH TYR A 55 -4.646 10.453 -18.378 1.00 1.32 H new ATOM 806 N ILE A 56 -7.512 7.145 -23.344 1.00 72.14 N ATOM 807 CA ILE A 56 -8.632 8.061 -23.126 1.00 54.34 C ATOM 808 C ILE A 56 -9.929 7.269 -22.948 1.00 35.30 C ATOM 809 O ILE A 56 -10.798 7.642 -22.157 1.00 14.25 O ATOM 810 CB ILE A 56 -8.785 9.096 -24.279 1.00 50.34 C ATOM 811 CG1 ILE A 56 -10.068 9.930 -24.102 1.00 13.53 C ATOM 812 CG2 ILE A 56 -8.774 8.409 -25.641 1.00 54.41 C ATOM 813 CD1 ILE A 56 -10.247 11.017 -25.143 1.00 32.34 C ATOM 0 H ILE A 56 -7.001 7.292 -24.215 1.00 72.14 H new ATOM 0 HA ILE A 56 -8.420 8.624 -22.217 1.00 54.34 H new ATOM 0 HB ILE A 56 -7.930 9.770 -24.235 1.00 50.34 H new ATOM 0 HG12 ILE A 56 -10.930 9.263 -24.136 1.00 13.53 H new ATOM 0 HG13 ILE A 56 -10.058 10.387 -23.113 1.00 13.53 H new ATOM 0 HG21 ILE A 56 -8.883 9.157 -26.427 1.00 54.41 H new ATOM 0 HG22 ILE A 56 -7.831 7.878 -25.773 1.00 54.41 H new ATOM 0 HG23 ILE A 56 -9.600 7.701 -25.698 1.00 54.41 H new ATOM 0 HD11 ILE A 56 -11.173 11.558 -24.949 1.00 32.34 H new ATOM 0 HD12 ILE A 56 -9.406 11.708 -25.095 1.00 32.34 H new ATOM 0 HD13 ILE A 56 -10.291 10.567 -26.135 1.00 32.34 H new ATOM 825 N GLU A 57 -10.031 6.160 -23.669 1.00 31.32 N ATOM 826 CA GLU A 57 -11.195 5.288 -23.595 1.00 13.01 C ATOM 827 C GLU A 57 -11.199 4.494 -22.282 1.00 51.21 C ATOM 828 O GLU A 57 -12.257 4.076 -21.801 1.00 71.31 O ATOM 829 CB GLU A 57 -11.224 4.368 -24.819 1.00 52.35 C ATOM 830 CG GLU A 57 -12.485 3.517 -24.933 1.00 14.33 C ATOM 831 CD GLU A 57 -12.696 2.971 -26.337 1.00 72.01 C ATOM 832 OE1 GLU A 57 -13.010 3.776 -27.241 1.00 53.13 O ATOM 833 OE2 GLU A 57 -12.557 1.748 -26.545 1.00 43.21 O ATOM 0 H GLU A 57 -9.312 5.841 -24.319 1.00 31.32 H new ATOM 0 HA GLU A 57 -12.101 5.893 -23.602 1.00 13.01 H new ATOM 0 HB2 GLU A 57 -11.127 4.976 -25.719 1.00 52.35 H new ATOM 0 HB3 GLU A 57 -10.356 3.709 -24.785 1.00 52.35 H new ATOM 0 HG2 GLU A 57 -12.424 2.687 -24.229 1.00 14.33 H new ATOM 0 HG3 GLU A 57 -13.350 4.115 -24.646 1.00 14.33 H new ATOM 840 N GLU A 58 -10.014 4.284 -21.704 1.00 12.22 N ATOM 841 CA GLU A 58 -9.904 3.663 -20.384 1.00 60.15 C ATOM 842 C GLU A 58 -10.511 4.575 -19.328 1.00 33.10 C ATOM 843 O GLU A 58 -11.383 4.166 -18.558 1.00 31.32 O ATOM 844 CB GLU A 58 -8.441 3.405 -19.996 1.00 74.11 C ATOM 845 CG GLU A 58 -7.692 2.408 -20.867 1.00 63.14 C ATOM 846 CD GLU A 58 -6.274 2.183 -20.362 1.00 0.13 C ATOM 847 OE1 GLU A 58 -5.473 3.140 -20.389 1.00 52.44 O ATOM 848 OE2 GLU A 58 -5.961 1.066 -19.899 1.00 74.42 O ATOM 0 H GLU A 58 -9.121 4.534 -22.128 1.00 12.22 H new ATOM 0 HA GLU A 58 -10.436 2.713 -20.433 1.00 60.15 H new ATOM 0 HB2 GLU A 58 -7.906 4.354 -20.020 1.00 74.11 H new ATOM 0 HB3 GLU A 58 -8.415 3.050 -18.966 1.00 74.11 H new ATOM 0 HG2 GLU A 58 -8.229 1.460 -20.881 1.00 63.14 H new ATOM 0 HG3 GLU A 58 -7.660 2.772 -21.894 1.00 63.14 H new ATOM 855 N HIS A 59 -10.019 5.818 -19.298 1.00 11.51 N ATOM 856 CA HIS A 59 -10.406 6.787 -18.273 1.00 45.14 C ATOM 857 C HIS A 59 -10.075 6.215 -16.889 1.00 52.43 C ATOM 858 O HIS A 59 -10.819 6.400 -15.926 1.00 13.30 O ATOM 859 CB HIS A 59 -11.904 7.129 -18.403 1.00 40.10 C ATOM 860 CG HIS A 59 -12.363 8.264 -17.530 1.00 63.15 C ATOM 861 ND1 HIS A 59 -12.024 9.578 -17.771 1.00 32.20 N ATOM 862 CD2 HIS A 59 -13.145 8.281 -16.422 1.00 71.52 C ATOM 863 CE1 HIS A 59 -12.572 10.350 -16.853 1.00 40.20 C ATOM 864 NE2 HIS A 59 -13.259 9.591 -16.022 1.00 25.42 N ATOM 0 H HIS A 59 -9.348 6.176 -19.977 1.00 11.51 H new ATOM 0 HA HIS A 59 -9.847 7.713 -18.407 1.00 45.14 H new ATOM 0 HB2 HIS A 59 -12.118 7.377 -19.443 1.00 40.10 H new ATOM 0 HB3 HIS A 59 -12.489 6.242 -18.161 1.00 40.10 H new ATOM 0 HD2 HIS A 59 -13.595 7.424 -15.943 1.00 71.52 H new ATOM 0 HE1 HIS A 59 -12.474 11.424 -16.792 1.00 40.20 H new ATOM 0 HE2 HIS A 59 -13.788 9.922 -15.215 1.00 25.42 H new