USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 374 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 49 ASN : amide:sc= 0.278 X(o=-0.15,f=-0.2) USER MOD Set 1.2: A 52 GLN :FLIP amide:sc= -0.425 X(o=-0.2,f=-0.15) USER MOD Set 2.1: A 29 CYS SG : rot 143:sc= 1.54 USER MOD Set 2.2: A 30 GLN : amide:sc= 0.0821 X(o=1.6,f=1.3) USER MOD Set 3.1: A 18 THR OG1 : rot -58:sc= 1.13 USER MOD Set 3.2: A 20 ASN : amide:sc= 0.412 K(o=1.5,f=0.74) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0.0107 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -173:sc=-0.00638 (180deg=-0.0802) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.589 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 163:sc=-0.00786 (180deg=-0.159) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= -0.266 K(o=-0.27,f=-4.6!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= -0.381 K(o=-0.38,f=-4.2!) USER MOD Single : A 61 MET CE :methyl -126:sc=-0.00096 (180deg=-0.558) USER MOD ----------------------------------------------------------------- ATOM 284 N TRP A 17 7.030 8.248 0.340 1.00 21.31 N ATOM 285 CA TRP A 17 6.844 6.875 0.833 1.00 41.22 C ATOM 286 C TRP A 17 8.069 6.440 1.657 1.00 24.44 C ATOM 287 O TRP A 17 9.211 6.499 1.176 1.00 12.35 O ATOM 288 CB TRP A 17 6.621 5.892 -0.351 1.00 71.53 C ATOM 289 CG TRP A 17 5.307 6.091 -1.068 1.00 30.45 C ATOM 290 CD1 TRP A 17 5.092 6.682 -2.276 1.00 64.10 C ATOM 291 CD2 TRP A 17 4.023 5.687 -0.595 1.00 34.33 C ATOM 292 NE1 TRP A 17 3.754 6.666 -2.577 1.00 52.02 N ATOM 293 CE2 TRP A 17 3.076 6.060 -1.555 1.00 20.24 C ATOM 294 CE3 TRP A 17 3.599 5.046 0.555 1.00 31.04 C ATOM 295 CZ2 TRP A 17 1.717 5.800 -1.402 1.00 25.14 C ATOM 296 CZ3 TRP A 17 2.262 4.790 0.721 1.00 3.01 C ATOM 297 CH2 TRP A 17 1.327 5.163 -0.255 1.00 53.04 C ATOM 0 HA TRP A 17 5.960 6.854 1.470 1.00 41.22 H new ATOM 0 HB2 TRP A 17 7.436 6.008 -1.066 1.00 71.53 H new ATOM 0 HB3 TRP A 17 6.669 4.870 0.024 1.00 71.53 H new ATOM 0 HD1 TRP A 17 5.863 7.102 -2.905 1.00 64.10 H new ATOM 0 HE1 TRP A 17 3.333 7.045 -3.425 1.00 52.02 H new ATOM 0 HE3 TRP A 17 4.311 4.751 1.312 1.00 31.04 H new ATOM 0 HZ2 TRP A 17 1.000 6.089 -2.157 1.00 25.14 H new ATOM 0 HZ3 TRP A 17 1.924 4.293 1.618 1.00 3.01 H new ATOM 0 HH2 TRP A 17 0.281 4.944 -0.099 1.00 53.04 H new ATOM 308 N THR A 18 7.828 6.037 2.908 1.00 20.44 N ATOM 309 CA THR A 18 8.879 5.484 3.795 1.00 43.14 C ATOM 310 C THR A 18 8.589 3.994 4.026 1.00 51.22 C ATOM 311 O THR A 18 7.462 3.535 3.785 1.00 53.42 O ATOM 312 CB THR A 18 8.971 6.224 5.184 1.00 2.22 C ATOM 313 OG1 THR A 18 7.849 5.881 6.022 1.00 24.14 O ATOM 314 CG2 THR A 18 9.044 7.754 5.015 1.00 21.22 C ATOM 0 H THR A 18 6.906 6.081 3.342 1.00 20.44 H new ATOM 0 HA THR A 18 9.839 5.630 3.300 1.00 43.14 H new ATOM 0 HB THR A 18 9.892 5.891 5.662 1.00 2.22 H new ATOM 0 HG1 THR A 18 7.015 6.115 5.564 1.00 24.14 H new ATOM 0 HG21 THR A 18 9.106 8.226 5.996 1.00 21.22 H new ATOM 0 HG22 THR A 18 9.927 8.014 4.431 1.00 21.22 H new ATOM 0 HG23 THR A 18 8.151 8.106 4.499 1.00 21.22 H new ATOM 322 N ARG A 19 9.598 3.257 4.529 1.00 32.25 N ATOM 323 CA ARG A 19 9.474 1.809 4.842 1.00 10.42 C ATOM 324 C ARG A 19 8.332 1.516 5.854 1.00 15.41 C ATOM 325 O ARG A 19 7.892 0.383 5.968 1.00 12.22 O ATOM 326 CB ARG A 19 10.819 1.241 5.371 1.00 45.44 C ATOM 327 CG ARG A 19 11.228 1.749 6.778 1.00 41.34 C ATOM 328 CD ARG A 19 12.556 1.141 7.271 1.00 51.12 C ATOM 329 NE ARG A 19 12.835 1.493 8.674 1.00 3.22 N ATOM 330 CZ ARG A 19 13.644 2.439 9.088 1.00 31.52 C ATOM 331 NH1 ARG A 19 14.319 3.176 8.255 1.00 12.12 N ATOM 332 NH2 ARG A 19 13.771 2.647 10.349 1.00 45.23 N ATOM 0 H ARG A 19 10.521 3.641 4.731 1.00 32.25 H new ATOM 0 HA ARG A 19 9.218 1.308 3.909 1.00 10.42 H new ATOM 0 HB2 ARG A 19 10.753 0.153 5.397 1.00 45.44 H new ATOM 0 HB3 ARG A 19 11.609 1.496 4.664 1.00 45.44 H new ATOM 0 HG2 ARG A 19 11.318 2.835 6.755 1.00 41.34 H new ATOM 0 HG3 ARG A 19 10.438 1.509 7.490 1.00 41.34 H new ATOM 0 HD2 ARG A 19 12.518 0.056 7.170 1.00 51.12 H new ATOM 0 HD3 ARG A 19 13.372 1.492 6.640 1.00 51.12 H new ATOM 0 HE ARG A 19 12.354 0.950 9.391 1.00 3.22 H new ATOM 0 HH11 ARG A 19 14.227 3.025 7.250 1.00 12.12 H new ATOM 0 HH12 ARG A 19 14.941 3.904 8.607 1.00 12.12 H new ATOM 0 HH21 ARG A 19 13.246 2.080 11.015 1.00 45.23 H new ATOM 0 HH22 ARG A 19 14.397 3.379 10.685 1.00 45.23 H new ATOM 346 N ASN A 20 7.902 2.549 6.610 1.00 23.22 N ATOM 347 CA ASN A 20 6.749 2.460 7.532 1.00 61.32 C ATOM 348 C ASN A 20 5.421 2.363 6.742 1.00 31.01 C ATOM 349 O ASN A 20 4.608 1.471 6.998 1.00 51.53 O ATOM 350 CB ASN A 20 6.707 3.689 8.479 1.00 44.22 C ATOM 351 CG ASN A 20 8.038 3.901 9.193 1.00 64.41 C ATOM 352 OD1 ASN A 20 8.307 3.299 10.223 1.00 23.13 O ATOM 353 ND2 ASN A 20 8.879 4.768 8.658 1.00 35.03 N ATOM 0 H ASN A 20 8.344 3.468 6.598 1.00 23.22 H new ATOM 0 HA ASN A 20 6.869 1.557 8.131 1.00 61.32 H new ATOM 0 HB2 ASN A 20 6.456 4.581 7.905 1.00 44.22 H new ATOM 0 HB3 ASN A 20 5.917 3.552 9.217 1.00 44.22 H new ATOM 0 HD21 ASN A 20 9.778 4.949 9.105 1.00 35.03 H new ATOM 0 HD22 ASN A 20 8.629 5.256 7.798 1.00 35.03 H new ATOM 360 N ASP A 21 5.244 3.277 5.759 1.00 71.24 N ATOM 361 CA ASP A 21 4.005 3.381 4.943 1.00 1.53 C ATOM 362 C ASP A 21 3.738 2.102 4.118 1.00 12.44 C ATOM 363 O ASP A 21 2.675 1.473 4.240 1.00 31.34 O ATOM 364 CB ASP A 21 4.083 4.589 3.977 1.00 24.22 C ATOM 365 CG ASP A 21 4.228 5.937 4.686 1.00 62.35 C ATOM 366 OD1 ASP A 21 3.224 6.441 5.227 1.00 3.24 O ATOM 367 OD2 ASP A 21 5.339 6.504 4.700 1.00 44.23 O ATOM 0 H ASP A 21 5.954 3.964 5.507 1.00 71.24 H new ATOM 0 HA ASP A 21 3.184 3.517 5.647 1.00 1.53 H new ATOM 0 HB2 ASP A 21 4.929 4.450 3.304 1.00 24.22 H new ATOM 0 HB3 ASP A 21 3.184 4.608 3.360 1.00 24.22 H new ATOM 372 N ASP A 22 4.724 1.729 3.281 1.00 64.31 N ATOM 373 CA ASP A 22 4.614 0.579 2.356 1.00 3.24 C ATOM 374 C ASP A 22 4.483 -0.776 3.108 1.00 71.25 C ATOM 375 O ASP A 22 3.837 -1.701 2.619 1.00 61.51 O ATOM 376 CB ASP A 22 5.803 0.573 1.350 1.00 30.13 C ATOM 377 CG ASP A 22 7.206 0.628 1.997 1.00 33.04 C ATOM 378 OD1 ASP A 22 7.569 -0.303 2.755 1.00 71.11 O ATOM 379 OD2 ASP A 22 7.967 1.571 1.706 1.00 72.31 O ATOM 0 H ASP A 22 5.620 2.214 3.225 1.00 64.31 H new ATOM 0 HA ASP A 22 3.691 0.699 1.789 1.00 3.24 H new ATOM 0 HB2 ASP A 22 5.737 -0.326 0.738 1.00 30.13 H new ATOM 0 HB3 ASP A 22 5.695 1.425 0.678 1.00 30.13 H new ATOM 384 N ARG A 23 5.112 -0.869 4.294 1.00 74.40 N ATOM 385 CA ARG A 23 5.002 -2.051 5.194 1.00 63.15 C ATOM 386 C ARG A 23 3.547 -2.267 5.687 1.00 5.24 C ATOM 387 O ARG A 23 3.082 -3.408 5.775 1.00 44.33 O ATOM 388 CB ARG A 23 5.959 -1.870 6.397 1.00 2.00 C ATOM 389 CG ARG A 23 5.981 -3.012 7.432 1.00 14.42 C ATOM 390 CD ARG A 23 7.015 -2.757 8.549 1.00 3.13 C ATOM 391 NE ARG A 23 6.987 -3.808 9.577 1.00 34.42 N ATOM 392 CZ ARG A 23 7.583 -3.753 10.750 1.00 21.30 C ATOM 393 NH1 ARG A 23 8.281 -2.716 11.113 1.00 0.25 N ATOM 394 NH2 ARG A 23 7.458 -4.746 11.564 1.00 62.01 N ATOM 0 H ARG A 23 5.713 -0.132 4.663 1.00 74.40 H new ATOM 0 HA ARG A 23 5.285 -2.939 4.629 1.00 63.15 H new ATOM 0 HB2 ARG A 23 6.970 -1.738 6.012 1.00 2.00 H new ATOM 0 HB3 ARG A 23 5.690 -0.947 6.912 1.00 2.00 H new ATOM 0 HG2 ARG A 23 4.990 -3.122 7.873 1.00 14.42 H new ATOM 0 HG3 ARG A 23 6.213 -3.952 6.931 1.00 14.42 H new ATOM 0 HD2 ARG A 23 8.013 -2.702 8.114 1.00 3.13 H new ATOM 0 HD3 ARG A 23 6.816 -1.791 9.013 1.00 3.13 H new ATOM 0 HE ARG A 23 6.459 -4.654 9.363 1.00 34.42 H new ATOM 0 HH11 ARG A 23 8.377 -1.920 10.483 1.00 0.25 H new ATOM 0 HH12 ARG A 23 8.732 -2.700 12.028 1.00 0.25 H new ATOM 0 HH21 ARG A 23 6.904 -5.559 11.295 1.00 62.01 H new ATOM 0 HH22 ARG A 23 7.914 -4.718 12.476 1.00 62.01 H new ATOM 408 N VAL A 24 2.840 -1.155 5.994 1.00 42.43 N ATOM 409 CA VAL A 24 1.399 -1.188 6.364 1.00 62.33 C ATOM 410 C VAL A 24 0.537 -1.655 5.160 1.00 62.43 C ATOM 411 O VAL A 24 -0.404 -2.425 5.337 1.00 41.40 O ATOM 412 CB VAL A 24 0.888 0.208 6.909 1.00 51.54 C ATOM 413 CG1 VAL A 24 -0.618 0.162 7.293 1.00 5.23 C ATOM 414 CG2 VAL A 24 1.739 0.674 8.118 1.00 31.02 C ATOM 0 H VAL A 24 3.243 -0.218 5.994 1.00 42.43 H new ATOM 0 HA VAL A 24 1.291 -1.908 7.175 1.00 62.33 H new ATOM 0 HB VAL A 24 1.003 0.931 6.101 1.00 51.54 H new ATOM 0 HG11 VAL A 24 -0.929 1.139 7.662 1.00 5.23 H new ATOM 0 HG12 VAL A 24 -1.209 -0.100 6.416 1.00 5.23 H new ATOM 0 HG13 VAL A 24 -0.772 -0.586 8.071 1.00 5.23 H new ATOM 0 HG21 VAL A 24 1.369 1.635 8.475 1.00 31.02 H new ATOM 0 HG22 VAL A 24 1.667 -0.062 8.919 1.00 31.02 H new ATOM 0 HG23 VAL A 24 2.780 0.777 7.812 1.00 31.02 H new ATOM 424 N ILE A 25 0.901 -1.213 3.934 1.00 43.02 N ATOM 425 CA ILE A 25 0.235 -1.675 2.680 1.00 15.13 C ATOM 426 C ILE A 25 0.373 -3.213 2.512 1.00 44.11 C ATOM 427 O ILE A 25 -0.609 -3.914 2.238 1.00 71.41 O ATOM 428 CB ILE A 25 0.812 -0.950 1.400 1.00 71.32 C ATOM 429 CG1 ILE A 25 0.640 0.601 1.516 1.00 30.34 C ATOM 430 CG2 ILE A 25 0.165 -1.484 0.086 1.00 63.12 C ATOM 431 CD1 ILE A 25 1.240 1.391 0.360 1.00 64.14 C ATOM 0 H ILE A 25 1.650 -0.538 3.780 1.00 43.02 H new ATOM 0 HA ILE A 25 -0.820 -1.415 2.772 1.00 15.13 H new ATOM 0 HB ILE A 25 1.877 -1.177 1.351 1.00 71.32 H new ATOM 0 HG12 ILE A 25 -0.423 0.832 1.584 1.00 30.34 H new ATOM 0 HG13 ILE A 25 1.099 0.936 2.446 1.00 30.34 H new ATOM 0 HG21 ILE A 25 0.591 -0.958 -0.769 1.00 63.12 H new ATOM 0 HG22 ILE A 25 0.363 -2.552 -0.009 1.00 63.12 H new ATOM 0 HG23 ILE A 25 -0.912 -1.316 0.116 1.00 63.12 H new ATOM 0 HD11 ILE A 25 1.075 2.456 0.523 1.00 64.14 H new ATOM 0 HD12 ILE A 25 2.311 1.194 0.302 1.00 64.14 H new ATOM 0 HD13 ILE A 25 0.764 1.089 -0.573 1.00 64.14 H new ATOM 443 N LEU A 26 1.605 -3.708 2.710 1.00 51.33 N ATOM 444 CA LEU A 26 1.946 -5.149 2.636 1.00 23.14 C ATOM 445 C LEU A 26 1.205 -5.980 3.716 1.00 31.45 C ATOM 446 O LEU A 26 0.786 -7.117 3.457 1.00 54.14 O ATOM 447 CB LEU A 26 3.487 -5.311 2.770 1.00 11.45 C ATOM 448 CG LEU A 26 4.322 -4.712 1.599 1.00 2.14 C ATOM 449 CD1 LEU A 26 5.828 -4.698 1.929 1.00 45.31 C ATOM 450 CD2 LEU A 26 4.031 -5.457 0.273 1.00 54.33 C ATOM 0 H LEU A 26 2.407 -3.116 2.929 1.00 51.33 H new ATOM 0 HA LEU A 26 1.618 -5.534 1.671 1.00 23.14 H new ATOM 0 HB2 LEU A 26 3.806 -4.841 3.700 1.00 11.45 H new ATOM 0 HB3 LEU A 26 3.719 -6.373 2.854 1.00 11.45 H new ATOM 0 HG LEU A 26 4.016 -3.674 1.467 1.00 2.14 H new ATOM 0 HD11 LEU A 26 6.380 -4.274 1.090 1.00 45.31 H new ATOM 0 HD12 LEU A 26 6.000 -4.093 2.820 1.00 45.31 H new ATOM 0 HD13 LEU A 26 6.170 -5.717 2.111 1.00 45.31 H new ATOM 0 HD21 LEU A 26 4.626 -5.019 -0.528 1.00 54.33 H new ATOM 0 HD22 LEU A 26 4.289 -6.510 0.383 1.00 54.33 H new ATOM 0 HD23 LEU A 26 2.972 -5.366 0.029 1.00 54.33 H new ATOM 462 N LEU A 27 1.044 -5.388 4.911 1.00 4.41 N ATOM 463 CA LEU A 27 0.336 -6.025 6.047 1.00 65.11 C ATOM 464 C LEU A 27 -1.178 -6.178 5.752 1.00 73.14 C ATOM 465 O LEU A 27 -1.722 -7.284 5.819 1.00 35.42 O ATOM 466 CB LEU A 27 0.559 -5.197 7.346 1.00 71.55 C ATOM 467 CG LEU A 27 -0.130 -5.739 8.645 1.00 64.03 C ATOM 468 CD1 LEU A 27 0.319 -7.183 8.974 1.00 24.25 C ATOM 469 CD2 LEU A 27 0.103 -4.781 9.838 1.00 24.51 C ATOM 0 H LEU A 27 1.399 -4.455 5.122 1.00 4.41 H new ATOM 0 HA LEU A 27 0.748 -7.024 6.188 1.00 65.11 H new ATOM 0 HB2 LEU A 27 1.631 -5.132 7.530 1.00 71.55 H new ATOM 0 HB3 LEU A 27 0.204 -4.182 7.169 1.00 71.55 H new ATOM 0 HG LEU A 27 -1.203 -5.778 8.457 1.00 64.03 H new ATOM 0 HD11 LEU A 27 -0.181 -7.522 9.881 1.00 24.25 H new ATOM 0 HD12 LEU A 27 0.057 -7.843 8.147 1.00 24.25 H new ATOM 0 HD13 LEU A 27 1.398 -7.203 9.126 1.00 24.25 H new ATOM 0 HD21 LEU A 27 -0.386 -5.181 10.727 1.00 24.51 H new ATOM 0 HD22 LEU A 27 1.173 -4.685 10.024 1.00 24.51 H new ATOM 0 HD23 LEU A 27 -0.314 -3.801 9.605 1.00 24.51 H new ATOM 481 N GLU A 28 -1.832 -5.060 5.390 1.00 70.24 N ATOM 482 CA GLU A 28 -3.295 -5.006 5.133 1.00 62.45 C ATOM 483 C GLU A 28 -3.692 -5.731 3.823 1.00 51.20 C ATOM 484 O GLU A 28 -4.852 -6.121 3.650 1.00 4.34 O ATOM 485 CB GLU A 28 -3.779 -3.531 5.117 1.00 14.44 C ATOM 486 CG GLU A 28 -3.420 -2.715 6.383 1.00 74.04 C ATOM 487 CD GLU A 28 -4.021 -3.266 7.690 1.00 14.42 C ATOM 488 OE1 GLU A 28 -3.400 -4.143 8.330 1.00 0.51 O ATOM 489 OE2 GLU A 28 -5.112 -2.813 8.092 1.00 4.11 O ATOM 0 H GLU A 28 -1.365 -4.162 5.265 1.00 70.24 H new ATOM 0 HA GLU A 28 -3.790 -5.537 5.946 1.00 62.45 H new ATOM 0 HB2 GLU A 28 -3.351 -3.033 4.247 1.00 14.44 H new ATOM 0 HB3 GLU A 28 -4.862 -3.520 4.990 1.00 14.44 H new ATOM 0 HG2 GLU A 28 -2.335 -2.681 6.483 1.00 74.04 H new ATOM 0 HG3 GLU A 28 -3.759 -1.688 6.246 1.00 74.04 H new ATOM 496 N CYS A 29 -2.715 -5.910 2.915 1.00 10.33 N ATOM 497 CA CYS A 29 -2.882 -6.745 1.698 1.00 52.33 C ATOM 498 C CYS A 29 -3.046 -8.243 2.050 1.00 10.13 C ATOM 499 O CYS A 29 -3.689 -8.996 1.319 1.00 51.02 O ATOM 500 CB CYS A 29 -1.680 -6.581 0.747 1.00 31.21 C ATOM 501 SG CYS A 29 -1.716 -7.691 -0.680 1.00 53.45 S ATOM 0 H CYS A 29 -1.791 -5.486 2.998 1.00 10.33 H new ATOM 0 HA CYS A 29 -3.789 -6.400 1.202 1.00 52.33 H new ATOM 0 HB2 CYS A 29 -1.648 -5.551 0.392 1.00 31.21 H new ATOM 0 HB3 CYS A 29 -0.761 -6.754 1.306 1.00 31.21 H new ATOM 0 HG CYS A 29 -1.250 -7.072 -1.723 1.00 53.45 H new ATOM 507 N GLN A 30 -2.418 -8.678 3.154 1.00 52.34 N ATOM 508 CA GLN A 30 -2.524 -10.076 3.648 1.00 0.24 C ATOM 509 C GLN A 30 -3.596 -10.206 4.758 1.00 74.12 C ATOM 510 O GLN A 30 -4.132 -11.293 4.991 1.00 34.43 O ATOM 511 CB GLN A 30 -1.141 -10.559 4.166 1.00 3.41 C ATOM 512 CG GLN A 30 0.019 -10.416 3.155 1.00 55.30 C ATOM 513 CD GLN A 30 -0.203 -11.156 1.825 1.00 41.24 C ATOM 514 OE1 GLN A 30 0.149 -12.316 1.677 1.00 74.35 O ATOM 515 NE2 GLN A 30 -0.782 -10.481 0.845 1.00 33.42 N ATOM 0 H GLN A 30 -1.825 -8.082 3.731 1.00 52.34 H new ATOM 0 HA GLN A 30 -2.836 -10.708 2.817 1.00 0.24 H new ATOM 0 HB2 GLN A 30 -0.890 -9.998 5.066 1.00 3.41 H new ATOM 0 HB3 GLN A 30 -1.224 -11.606 4.456 1.00 3.41 H new ATOM 0 HG2 GLN A 30 0.175 -9.358 2.946 1.00 55.30 H new ATOM 0 HG3 GLN A 30 0.934 -10.788 3.616 1.00 55.30 H new ATOM 0 HE21 GLN A 30 -1.068 -9.513 0.992 1.00 33.42 H new ATOM 0 HE22 GLN A 30 -0.943 -10.929 -0.057 1.00 33.42 H new ATOM 524 N LYS A 31 -3.891 -9.083 5.441 1.00 31.21 N ATOM 525 CA LYS A 31 -4.898 -9.016 6.525 1.00 53.32 C ATOM 526 C LYS A 31 -6.335 -9.016 5.938 1.00 35.01 C ATOM 527 O LYS A 31 -7.153 -9.890 6.261 1.00 24.21 O ATOM 528 CB LYS A 31 -4.645 -7.743 7.390 1.00 71.21 C ATOM 529 CG LYS A 31 -5.575 -7.572 8.613 1.00 5.45 C ATOM 530 CD LYS A 31 -5.381 -8.674 9.675 1.00 54.32 C ATOM 531 CE LYS A 31 -6.316 -8.507 10.889 1.00 25.21 C ATOM 532 NZ LYS A 31 -6.101 -9.577 11.894 1.00 5.12 N ATOM 0 H LYS A 31 -3.436 -8.189 5.257 1.00 31.21 H new ATOM 0 HA LYS A 31 -4.802 -9.897 7.160 1.00 53.32 H new ATOM 0 HB2 LYS A 31 -3.613 -7.763 7.741 1.00 71.21 H new ATOM 0 HB3 LYS A 31 -4.748 -6.865 6.752 1.00 71.21 H new ATOM 0 HG2 LYS A 31 -5.392 -6.599 9.069 1.00 5.45 H new ATOM 0 HG3 LYS A 31 -6.612 -7.577 8.278 1.00 5.45 H new ATOM 0 HD2 LYS A 31 -5.558 -9.648 9.218 1.00 54.32 H new ATOM 0 HD3 LYS A 31 -4.346 -8.665 10.016 1.00 54.32 H new ATOM 0 HE2 LYS A 31 -6.145 -7.534 11.350 1.00 25.21 H new ATOM 0 HE3 LYS A 31 -7.353 -8.523 10.555 1.00 25.21 H new ATOM 0 HZ1 LYS A 31 -6.746 -9.434 12.697 1.00 5.12 H new ATOM 0 HZ2 LYS A 31 -6.288 -10.503 11.460 1.00 5.12 H new ATOM 0 HZ3 LYS A 31 -5.117 -9.545 12.230 1.00 5.12 H new ATOM 546 N ARG A 32 -6.624 -8.021 5.074 1.00 3.43 N ATOM 547 CA ARG A 32 -7.923 -7.898 4.366 1.00 65.14 C ATOM 548 C ARG A 32 -7.853 -8.639 3.008 1.00 74.24 C ATOM 549 O ARG A 32 -8.614 -9.581 2.744 1.00 13.31 O ATOM 550 CB ARG A 32 -8.320 -6.400 4.109 1.00 51.35 C ATOM 551 CG ARG A 32 -8.538 -5.502 5.360 1.00 4.20 C ATOM 552 CD ARG A 32 -7.236 -5.168 6.113 1.00 12.23 C ATOM 553 NE ARG A 32 -7.423 -4.200 7.203 1.00 13.54 N ATOM 554 CZ ARG A 32 -7.918 -4.458 8.395 1.00 12.13 C ATOM 555 NH1 ARG A 32 -8.392 -5.628 8.709 1.00 1.12 N ATOM 556 NH2 ARG A 32 -7.923 -3.521 9.276 1.00 72.34 N ATOM 0 H ARG A 32 -5.965 -7.277 4.845 1.00 3.43 H new ATOM 0 HA ARG A 32 -8.683 -8.344 5.008 1.00 65.14 H new ATOM 0 HB2 ARG A 32 -7.542 -5.944 3.496 1.00 51.35 H new ATOM 0 HB3 ARG A 32 -9.237 -6.389 3.520 1.00 51.35 H new ATOM 0 HG2 ARG A 32 -9.018 -4.573 5.051 1.00 4.20 H new ATOM 0 HG3 ARG A 32 -9.224 -6.004 6.042 1.00 4.20 H new ATOM 0 HD2 ARG A 32 -6.816 -6.087 6.522 1.00 12.23 H new ATOM 0 HD3 ARG A 32 -6.508 -4.771 5.406 1.00 12.23 H new ATOM 0 HE ARG A 32 -7.143 -3.237 7.018 1.00 13.54 H new ATOM 0 HH11 ARG A 32 -8.388 -6.381 8.021 1.00 1.12 H new ATOM 0 HH12 ARG A 32 -8.768 -5.792 9.643 1.00 1.12 H new ATOM 0 HH21 ARG A 32 -7.548 -2.601 9.044 1.00 72.34 H new ATOM 0 HH22 ARG A 32 -8.302 -3.698 10.206 1.00 72.34 H new ATOM 570 N GLY A 33 -6.918 -8.183 2.157 1.00 53.51 N ATOM 571 CA GLY A 33 -6.769 -8.691 0.786 1.00 65.12 C ATOM 572 C GLY A 33 -6.267 -7.611 -0.184 1.00 25.22 C ATOM 573 O GLY A 33 -6.053 -6.465 0.228 1.00 41.25 O ATOM 0 H GLY A 33 -6.247 -7.454 2.401 1.00 53.51 H new ATOM 0 HA2 GLY A 33 -6.072 -9.529 0.785 1.00 65.12 H new ATOM 0 HA3 GLY A 33 -7.728 -9.073 0.436 1.00 65.12 H new ATOM 577 N PRO A 34 -6.058 -7.942 -1.497 1.00 63.25 N ATOM 578 CA PRO A 34 -5.680 -6.946 -2.540 1.00 20.00 C ATOM 579 C PRO A 34 -6.912 -6.179 -3.118 1.00 32.04 C ATOM 580 O PRO A 34 -6.940 -5.821 -4.298 1.00 64.33 O ATOM 581 CB PRO A 34 -4.997 -7.847 -3.599 1.00 11.31 C ATOM 582 CG PRO A 34 -5.750 -9.143 -3.523 1.00 33.21 C ATOM 583 CD PRO A 34 -6.153 -9.319 -2.065 1.00 0.03 C ATOM 0 HA PRO A 34 -5.044 -6.144 -2.166 1.00 20.00 H new ATOM 0 HB2 PRO A 34 -5.060 -7.408 -4.595 1.00 11.31 H new ATOM 0 HB3 PRO A 34 -3.939 -7.988 -3.379 1.00 11.31 H new ATOM 0 HG2 PRO A 34 -6.628 -9.121 -4.169 1.00 33.21 H new ATOM 0 HG3 PRO A 34 -5.129 -9.974 -3.858 1.00 33.21 H new ATOM 0 HD2 PRO A 34 -7.163 -9.719 -1.975 1.00 0.03 H new ATOM 0 HD3 PRO A 34 -5.489 -10.011 -1.548 1.00 0.03 H new ATOM 591 N SER A 35 -7.904 -5.899 -2.249 1.00 13.11 N ATOM 592 CA SER A 35 -9.152 -5.193 -2.618 1.00 44.42 C ATOM 593 C SER A 35 -8.896 -3.693 -2.880 1.00 2.15 C ATOM 594 O SER A 35 -8.051 -3.074 -2.219 1.00 11.03 O ATOM 595 CB SER A 35 -10.190 -5.358 -1.479 1.00 33.53 C ATOM 596 OG SER A 35 -11.368 -4.590 -1.702 1.00 42.22 O ATOM 0 H SER A 35 -7.863 -6.158 -1.263 1.00 13.11 H new ATOM 0 HA SER A 35 -9.535 -5.632 -3.539 1.00 44.42 H new ATOM 0 HB2 SER A 35 -10.458 -6.410 -1.385 1.00 33.53 H new ATOM 0 HB3 SER A 35 -9.738 -5.059 -0.533 1.00 33.53 H new ATOM 0 HG SER A 35 -11.993 -4.727 -0.960 1.00 42.22 H new ATOM 602 N SER A 36 -9.643 -3.114 -3.840 1.00 33.52 N ATOM 603 CA SER A 36 -9.625 -1.650 -4.120 1.00 74.50 C ATOM 604 C SER A 36 -10.092 -0.833 -2.884 1.00 34.43 C ATOM 605 O SER A 36 -9.633 0.290 -2.659 1.00 63.52 O ATOM 606 CB SER A 36 -10.537 -1.334 -5.330 1.00 61.30 C ATOM 607 OG SER A 36 -11.881 -1.724 -5.078 1.00 22.53 O ATOM 0 H SER A 36 -10.276 -3.638 -4.445 1.00 33.52 H new ATOM 0 HA SER A 36 -8.599 -1.363 -4.350 1.00 74.50 H new ATOM 0 HB2 SER A 36 -10.500 -0.266 -5.547 1.00 61.30 H new ATOM 0 HB3 SER A 36 -10.165 -1.852 -6.214 1.00 61.30 H new ATOM 0 HG SER A 36 -12.435 -1.511 -5.858 1.00 22.53 H new ATOM 613 N LYS A 37 -11.011 -1.437 -2.099 1.00 31.12 N ATOM 614 CA LYS A 37 -11.507 -0.887 -0.814 1.00 42.22 C ATOM 615 C LYS A 37 -10.367 -0.831 0.242 1.00 11.22 C ATOM 616 O LYS A 37 -10.319 0.090 1.063 1.00 42.20 O ATOM 617 CB LYS A 37 -12.720 -1.753 -0.317 1.00 65.12 C ATOM 618 CG LYS A 37 -13.494 -1.237 0.942 1.00 75.14 C ATOM 619 CD LYS A 37 -12.863 -1.663 2.298 1.00 21.32 C ATOM 620 CE LYS A 37 -13.663 -1.164 3.517 1.00 35.43 C ATOM 621 NZ LYS A 37 -13.776 0.317 3.541 1.00 72.42 N ATOM 0 H LYS A 37 -11.436 -2.332 -2.342 1.00 31.12 H new ATOM 0 HA LYS A 37 -11.849 0.137 -0.963 1.00 42.22 H new ATOM 0 HB2 LYS A 37 -13.431 -1.843 -1.138 1.00 65.12 H new ATOM 0 HB3 LYS A 37 -12.354 -2.757 -0.101 1.00 65.12 H new ATOM 0 HG2 LYS A 37 -13.544 -0.149 0.903 1.00 75.14 H new ATOM 0 HG3 LYS A 37 -14.519 -1.604 0.900 1.00 75.14 H new ATOM 0 HD2 LYS A 37 -12.795 -2.750 2.335 1.00 21.32 H new ATOM 0 HD3 LYS A 37 -11.845 -1.278 2.356 1.00 21.32 H new ATOM 0 HE2 LYS A 37 -14.660 -1.603 3.500 1.00 35.43 H new ATOM 0 HE3 LYS A 37 -13.179 -1.505 4.432 1.00 35.43 H new ATOM 0 HZ1 LYS A 37 -14.216 0.617 4.434 1.00 72.42 H new ATOM 0 HZ2 LYS A 37 -12.829 0.739 3.463 1.00 72.42 H new ATOM 0 HZ3 LYS A 37 -14.362 0.633 2.742 1.00 72.42 H new ATOM 635 N THR A 38 -9.442 -1.810 0.186 1.00 44.31 N ATOM 636 CA THR A 38 -8.304 -1.911 1.131 1.00 45.41 C ATOM 637 C THR A 38 -7.242 -0.852 0.783 1.00 21.54 C ATOM 638 O THR A 38 -6.663 -0.234 1.669 1.00 12.41 O ATOM 639 CB THR A 38 -7.659 -3.344 1.112 1.00 34.52 C ATOM 640 OG1 THR A 38 -8.669 -4.332 1.385 1.00 43.41 O ATOM 641 CG2 THR A 38 -6.517 -3.492 2.140 1.00 11.23 C ATOM 0 H THR A 38 -9.460 -2.553 -0.513 1.00 44.31 H new ATOM 0 HA THR A 38 -8.686 -1.732 2.136 1.00 45.41 H new ATOM 0 HB THR A 38 -7.233 -3.492 0.120 1.00 34.52 H new ATOM 0 HG1 THR A 38 -8.265 -5.225 1.371 1.00 43.41 H new ATOM 0 HG21 THR A 38 -6.107 -4.500 2.085 1.00 11.23 H new ATOM 0 HG22 THR A 38 -5.732 -2.768 1.919 1.00 11.23 H new ATOM 0 HG23 THR A 38 -6.905 -3.312 3.143 1.00 11.23 H new ATOM 649 N PHE A 39 -7.028 -0.643 -0.527 1.00 51.21 N ATOM 650 CA PHE A 39 -6.135 0.415 -1.051 1.00 70.44 C ATOM 651 C PHE A 39 -6.689 1.839 -0.769 1.00 62.11 C ATOM 652 O PHE A 39 -5.920 2.785 -0.566 1.00 71.41 O ATOM 653 CB PHE A 39 -5.913 0.205 -2.572 1.00 23.05 C ATOM 654 CG PHE A 39 -5.183 -1.097 -2.921 1.00 71.14 C ATOM 655 CD1 PHE A 39 -4.002 -1.455 -2.264 1.00 22.41 C ATOM 656 CD2 PHE A 39 -5.662 -1.953 -3.916 1.00 43.34 C ATOM 657 CE1 PHE A 39 -3.340 -2.627 -2.580 1.00 20.25 C ATOM 658 CE2 PHE A 39 -4.996 -3.124 -4.229 1.00 3.12 C ATOM 659 CZ PHE A 39 -3.835 -3.457 -3.564 1.00 32.21 C ATOM 0 H PHE A 39 -7.469 -1.202 -1.258 1.00 51.21 H new ATOM 0 HA PHE A 39 -5.180 0.337 -0.531 1.00 70.44 H new ATOM 0 HB2 PHE A 39 -6.880 0.213 -3.075 1.00 23.05 H new ATOM 0 HB3 PHE A 39 -5.342 1.046 -2.965 1.00 23.05 H new ATOM 0 HD1 PHE A 39 -3.601 -0.807 -1.499 1.00 22.41 H new ATOM 0 HD2 PHE A 39 -6.566 -1.696 -4.449 1.00 43.34 H new ATOM 0 HE1 PHE A 39 -2.434 -2.893 -2.056 1.00 20.25 H new ATOM 0 HE2 PHE A 39 -5.386 -3.778 -4.995 1.00 3.12 H new ATOM 0 HZ PHE A 39 -3.313 -4.369 -3.814 1.00 32.21 H new ATOM 669 N ALA A 40 -8.029 1.971 -0.761 1.00 3.25 N ATOM 670 CA ALA A 40 -8.729 3.229 -0.394 1.00 32.30 C ATOM 671 C ALA A 40 -8.657 3.490 1.136 1.00 24.12 C ATOM 672 O ALA A 40 -8.592 4.644 1.579 1.00 43.23 O ATOM 673 CB ALA A 40 -10.189 3.173 -0.865 1.00 64.55 C ATOM 0 H ALA A 40 -8.663 1.211 -1.008 1.00 3.25 H new ATOM 0 HA ALA A 40 -8.227 4.058 -0.893 1.00 32.30 H new ATOM 0 HB1 ALA A 40 -10.695 4.099 -0.592 1.00 64.55 H new ATOM 0 HB2 ALA A 40 -10.218 3.049 -1.948 1.00 64.55 H new ATOM 0 HB3 ALA A 40 -10.692 2.331 -0.390 1.00 64.55 H new ATOM 679 N TYR A 41 -8.694 2.398 1.925 1.00 2.13 N ATOM 680 CA TYR A 41 -8.471 2.437 3.393 1.00 64.40 C ATOM 681 C TYR A 41 -7.035 2.925 3.712 1.00 3.05 C ATOM 682 O TYR A 41 -6.845 3.811 4.535 1.00 45.01 O ATOM 683 CB TYR A 41 -8.726 1.027 4.005 1.00 70.14 C ATOM 684 CG TYR A 41 -8.302 0.871 5.482 1.00 62.14 C ATOM 685 CD1 TYR A 41 -9.008 1.504 6.510 1.00 62.24 C ATOM 686 CD2 TYR A 41 -7.194 0.091 5.838 1.00 72.32 C ATOM 687 CE1 TYR A 41 -8.625 1.365 7.830 1.00 15.30 C ATOM 688 CE2 TYR A 41 -6.811 -0.047 7.157 1.00 13.41 C ATOM 689 CZ TYR A 41 -7.531 0.588 8.149 1.00 10.23 C ATOM 690 OH TYR A 41 -7.151 0.451 9.468 1.00 63.42 O ATOM 0 H TYR A 41 -8.879 1.461 1.567 1.00 2.13 H new ATOM 0 HA TYR A 41 -9.172 3.142 3.839 1.00 64.40 H new ATOM 0 HB2 TYR A 41 -9.788 0.798 3.921 1.00 70.14 H new ATOM 0 HB3 TYR A 41 -8.192 0.287 3.409 1.00 70.14 H new ATOM 0 HD1 TYR A 41 -9.867 2.112 6.268 1.00 62.24 H new ATOM 0 HD2 TYR A 41 -6.629 -0.411 5.067 1.00 72.32 H new ATOM 0 HE1 TYR A 41 -9.181 1.864 8.610 1.00 15.30 H new ATOM 0 HE2 TYR A 41 -5.952 -0.649 7.412 1.00 13.41 H new ATOM 0 HH TYR A 41 -6.363 -0.129 9.523 1.00 63.42 H new ATOM 700 N LEU A 42 -6.048 2.322 3.032 1.00 10.12 N ATOM 701 CA LEU A 42 -4.610 2.673 3.143 1.00 0.12 C ATOM 702 C LEU A 42 -4.316 4.100 2.632 1.00 45.30 C ATOM 703 O LEU A 42 -3.373 4.747 3.087 1.00 55.11 O ATOM 704 CB LEU A 42 -3.780 1.630 2.356 1.00 74.51 C ATOM 705 CG LEU A 42 -3.730 0.205 2.993 1.00 75.03 C ATOM 706 CD1 LEU A 42 -3.290 -0.867 1.965 1.00 45.22 C ATOM 707 CD2 LEU A 42 -2.825 0.211 4.245 1.00 22.40 C ATOM 0 H LEU A 42 -6.223 1.561 2.375 1.00 10.12 H new ATOM 0 HA LEU A 42 -4.331 2.657 4.197 1.00 0.12 H new ATOM 0 HB2 LEU A 42 -4.190 1.547 1.350 1.00 74.51 H new ATOM 0 HB3 LEU A 42 -2.760 2.002 2.255 1.00 74.51 H new ATOM 0 HG LEU A 42 -4.738 -0.065 3.307 1.00 75.03 H new ATOM 0 HD11 LEU A 42 -3.267 -1.845 2.446 1.00 45.22 H new ATOM 0 HD12 LEU A 42 -3.997 -0.887 1.135 1.00 45.22 H new ATOM 0 HD13 LEU A 42 -2.296 -0.624 1.589 1.00 45.22 H new ATOM 0 HD21 LEU A 42 -2.799 -0.788 4.680 1.00 22.40 H new ATOM 0 HD22 LEU A 42 -1.816 0.511 3.963 1.00 22.40 H new ATOM 0 HD23 LEU A 42 -3.221 0.915 4.977 1.00 22.40 H new ATOM 719 N ALA A 43 -5.125 4.568 1.666 1.00 55.52 N ATOM 720 CA ALA A 43 -5.096 5.971 1.196 1.00 34.34 C ATOM 721 C ALA A 43 -5.500 6.941 2.326 1.00 44.21 C ATOM 722 O ALA A 43 -4.788 7.893 2.623 1.00 14.22 O ATOM 723 CB ALA A 43 -6.019 6.138 -0.017 1.00 22.04 C ATOM 0 H ALA A 43 -5.816 3.990 1.188 1.00 55.52 H new ATOM 0 HA ALA A 43 -4.076 6.214 0.897 1.00 34.34 H new ATOM 0 HB1 ALA A 43 -5.991 7.174 -0.356 1.00 22.04 H new ATOM 0 HB2 ALA A 43 -5.684 5.484 -0.822 1.00 22.04 H new ATOM 0 HB3 ALA A 43 -7.039 5.875 0.263 1.00 22.04 H new ATOM 729 N ALA A 44 -6.636 6.653 2.975 1.00 5.42 N ATOM 730 CA ALA A 44 -7.166 7.478 4.089 1.00 72.10 C ATOM 731 C ALA A 44 -6.327 7.323 5.393 1.00 42.43 C ATOM 732 O ALA A 44 -6.271 8.238 6.215 1.00 52.33 O ATOM 733 CB ALA A 44 -8.637 7.114 4.334 1.00 64.15 C ATOM 0 H ALA A 44 -7.218 5.846 2.750 1.00 5.42 H new ATOM 0 HA ALA A 44 -7.092 8.526 3.800 1.00 72.10 H new ATOM 0 HB1 ALA A 44 -9.030 7.718 5.152 1.00 64.15 H new ATOM 0 HB2 ALA A 44 -9.215 7.307 3.430 1.00 64.15 H new ATOM 0 HB3 ALA A 44 -8.712 6.058 4.594 1.00 64.15 H new ATOM 739 N LYS A 45 -5.680 6.155 5.558 1.00 25.42 N ATOM 740 CA LYS A 45 -4.860 5.825 6.754 1.00 23.44 C ATOM 741 C LYS A 45 -3.497 6.555 6.678 1.00 21.42 C ATOM 742 O LYS A 45 -3.096 7.259 7.612 1.00 32.13 O ATOM 743 CB LYS A 45 -4.697 4.269 6.850 1.00 55.52 C ATOM 744 CG LYS A 45 -4.136 3.681 8.187 1.00 30.12 C ATOM 745 CD LYS A 45 -2.570 3.634 8.278 1.00 44.24 C ATOM 746 CE LYS A 45 -1.962 4.634 9.297 1.00 24.31 C ATOM 747 NZ LYS A 45 -2.425 4.390 10.688 1.00 1.22 N ATOM 0 H LYS A 45 -5.707 5.406 4.867 1.00 25.42 H new ATOM 0 HA LYS A 45 -5.356 6.168 7.662 1.00 23.44 H new ATOM 0 HB2 LYS A 45 -5.672 3.817 6.667 1.00 55.52 H new ATOM 0 HB3 LYS A 45 -4.041 3.949 6.041 1.00 55.52 H new ATOM 0 HG2 LYS A 45 -4.517 4.276 9.017 1.00 30.12 H new ATOM 0 HG3 LYS A 45 -4.524 2.670 8.314 1.00 30.12 H new ATOM 0 HD2 LYS A 45 -2.263 2.624 8.550 1.00 44.24 H new ATOM 0 HD3 LYS A 45 -2.154 3.839 7.292 1.00 44.24 H new ATOM 0 HE2 LYS A 45 -0.875 4.565 9.263 1.00 24.31 H new ATOM 0 HE3 LYS A 45 -2.226 5.650 9.004 1.00 24.31 H new ATOM 0 HZ1 LYS A 45 -1.791 4.875 11.355 1.00 1.22 H new ATOM 0 HZ2 LYS A 45 -3.392 4.755 10.801 1.00 1.22 H new ATOM 0 HZ3 LYS A 45 -2.416 3.368 10.883 1.00 1.22 H new ATOM 761 N LEU A 46 -2.809 6.394 5.537 1.00 13.13 N ATOM 762 CA LEU A 46 -1.483 7.010 5.276 1.00 63.04 C ATOM 763 C LEU A 46 -1.615 8.441 4.686 1.00 43.22 C ATOM 764 O LEU A 46 -0.597 9.067 4.362 1.00 11.11 O ATOM 765 CB LEU A 46 -0.677 6.087 4.315 1.00 44.00 C ATOM 766 CG LEU A 46 -0.445 4.622 4.826 1.00 43.23 C ATOM 767 CD1 LEU A 46 0.157 3.726 3.723 1.00 5.42 C ATOM 768 CD2 LEU A 46 0.428 4.600 6.109 1.00 42.34 C ATOM 0 H LEU A 46 -3.153 5.830 4.760 1.00 13.13 H new ATOM 0 HA LEU A 46 -0.952 7.110 6.223 1.00 63.04 H new ATOM 0 HB2 LEU A 46 -1.199 6.042 3.359 1.00 44.00 H new ATOM 0 HB3 LEU A 46 0.294 6.546 4.127 1.00 44.00 H new ATOM 0 HG LEU A 46 -1.421 4.211 5.085 1.00 43.23 H new ATOM 0 HD11 LEU A 46 0.304 2.719 4.113 1.00 5.42 H new ATOM 0 HD12 LEU A 46 -0.523 3.690 2.872 1.00 5.42 H new ATOM 0 HD13 LEU A 46 1.116 4.135 3.405 1.00 5.42 H new ATOM 0 HD21 LEU A 46 0.569 3.570 6.436 1.00 42.34 H new ATOM 0 HD22 LEU A 46 1.398 5.049 5.897 1.00 42.34 H new ATOM 0 HD23 LEU A 46 -0.069 5.166 6.897 1.00 42.34 H new ATOM 780 N ASP A 47 -2.880 8.932 4.548 1.00 44.14 N ATOM 781 CA ASP A 47 -3.212 10.297 4.030 1.00 62.03 C ATOM 782 C ASP A 47 -2.747 10.521 2.558 1.00 71.14 C ATOM 783 O ASP A 47 -2.580 11.656 2.105 1.00 40.20 O ATOM 784 CB ASP A 47 -2.669 11.382 4.996 1.00 71.31 C ATOM 785 CG ASP A 47 -3.346 11.312 6.378 1.00 52.41 C ATOM 786 OD1 ASP A 47 -2.906 10.514 7.235 1.00 65.41 O ATOM 787 OD2 ASP A 47 -4.334 12.049 6.611 1.00 71.20 O ATOM 0 H ASP A 47 -3.707 8.388 4.795 1.00 44.14 H new ATOM 0 HA ASP A 47 -4.298 10.382 3.999 1.00 62.03 H new ATOM 0 HB2 ASP A 47 -1.592 11.258 5.113 1.00 71.31 H new ATOM 0 HB3 ASP A 47 -2.831 12.369 4.562 1.00 71.31 H new ATOM 792 N LYS A 48 -2.603 9.401 1.823 1.00 73.43 N ATOM 793 CA LYS A 48 -2.215 9.368 0.392 1.00 1.34 C ATOM 794 C LYS A 48 -3.467 9.250 -0.527 1.00 45.11 C ATOM 795 O LYS A 48 -4.604 9.429 -0.076 1.00 3.15 O ATOM 796 CB LYS A 48 -1.261 8.160 0.160 1.00 65.20 C ATOM 797 CG LYS A 48 0.011 8.159 1.038 1.00 4.32 C ATOM 798 CD LYS A 48 0.921 9.386 0.803 1.00 15.24 C ATOM 799 CE LYS A 48 2.285 9.266 1.513 1.00 53.31 C ATOM 800 NZ LYS A 48 3.044 10.541 1.478 1.00 61.14 N ATOM 0 H LYS A 48 -2.756 8.471 2.213 1.00 73.43 H new ATOM 0 HA LYS A 48 -1.707 10.299 0.139 1.00 1.34 H new ATOM 0 HB2 LYS A 48 -1.813 7.239 0.345 1.00 65.20 H new ATOM 0 HB3 LYS A 48 -0.962 8.148 -0.888 1.00 65.20 H new ATOM 0 HG2 LYS A 48 -0.281 8.129 2.088 1.00 4.32 H new ATOM 0 HG3 LYS A 48 0.580 7.251 0.839 1.00 4.32 H new ATOM 0 HD2 LYS A 48 1.084 9.512 -0.267 1.00 15.24 H new ATOM 0 HD3 LYS A 48 0.411 10.283 1.155 1.00 15.24 H new ATOM 0 HE2 LYS A 48 2.129 8.965 2.549 1.00 53.31 H new ATOM 0 HE3 LYS A 48 2.873 8.481 1.038 1.00 53.31 H new ATOM 0 HZ1 LYS A 48 3.954 10.417 1.966 1.00 61.14 H new ATOM 0 HZ2 LYS A 48 3.216 10.816 0.490 1.00 61.14 H new ATOM 0 HZ3 LYS A 48 2.495 11.285 1.954 1.00 61.14 H new ATOM 814 N ASN A 49 -3.241 8.953 -1.823 1.00 64.11 N ATOM 815 CA ASN A 49 -4.326 8.717 -2.819 1.00 51.23 C ATOM 816 C ASN A 49 -4.439 7.200 -3.148 1.00 33.52 C ATOM 817 O ASN A 49 -3.415 6.510 -3.198 1.00 44.24 O ATOM 818 CB ASN A 49 -4.038 9.543 -4.105 1.00 30.51 C ATOM 819 CG ASN A 49 -4.080 11.051 -3.838 1.00 23.40 C ATOM 820 OD1 ASN A 49 -5.094 11.700 -4.038 1.00 63.35 O ATOM 821 ND2 ASN A 49 -2.995 11.611 -3.345 1.00 75.23 N ATOM 0 H ASN A 49 -2.304 8.868 -2.216 1.00 64.11 H new ATOM 0 HA ASN A 49 -5.278 9.041 -2.399 1.00 51.23 H new ATOM 0 HB2 ASN A 49 -3.059 9.271 -4.499 1.00 30.51 H new ATOM 0 HB3 ASN A 49 -4.771 9.290 -4.871 1.00 30.51 H new ATOM 0 HD21 ASN A 49 -2.991 12.606 -3.122 1.00 75.23 H new ATOM 0 HD22 ASN A 49 -2.159 11.049 -3.186 1.00 75.23 H new ATOM 828 N PRO A 50 -5.684 6.648 -3.394 1.00 24.12 N ATOM 829 CA PRO A 50 -5.891 5.178 -3.626 1.00 32.03 C ATOM 830 C PRO A 50 -5.174 4.657 -4.902 1.00 2.42 C ATOM 831 O PRO A 50 -4.768 3.489 -4.967 1.00 3.22 O ATOM 832 CB PRO A 50 -7.439 5.046 -3.739 1.00 63.04 C ATOM 833 CG PRO A 50 -7.905 6.410 -4.158 1.00 54.33 C ATOM 834 CD PRO A 50 -6.978 7.392 -3.470 1.00 43.51 C ATOM 0 HA PRO A 50 -5.464 4.574 -2.826 1.00 32.03 H new ATOM 0 HB2 PRO A 50 -7.720 4.289 -4.471 1.00 63.04 H new ATOM 0 HB3 PRO A 50 -7.882 4.750 -2.788 1.00 63.04 H new ATOM 0 HG2 PRO A 50 -7.860 6.523 -5.241 1.00 54.33 H new ATOM 0 HG3 PRO A 50 -8.941 6.577 -3.863 1.00 54.33 H new ATOM 0 HD2 PRO A 50 -6.878 8.316 -4.039 1.00 43.51 H new ATOM 0 HD3 PRO A 50 -7.344 7.665 -2.480 1.00 43.51 H new ATOM 842 N ASN A 51 -5.033 5.556 -5.902 1.00 22.24 N ATOM 843 CA ASN A 51 -4.283 5.294 -7.152 1.00 15.14 C ATOM 844 C ASN A 51 -2.802 4.993 -6.836 1.00 3.42 C ATOM 845 O ASN A 51 -2.256 3.980 -7.277 1.00 72.43 O ATOM 846 CB ASN A 51 -4.378 6.515 -8.111 1.00 10.32 C ATOM 847 CG ASN A 51 -5.815 6.939 -8.440 1.00 55.14 C ATOM 848 OD1 ASN A 51 -6.723 6.839 -7.619 1.00 15.45 O ATOM 849 ND2 ASN A 51 -6.040 7.417 -9.645 1.00 73.21 N ATOM 0 H ASN A 51 -5.439 6.491 -5.864 1.00 22.24 H new ATOM 0 HA ASN A 51 -4.726 4.426 -7.641 1.00 15.14 H new ATOM 0 HB2 ASN A 51 -3.855 7.359 -7.661 1.00 10.32 H new ATOM 0 HB3 ASN A 51 -3.859 6.276 -9.039 1.00 10.32 H new ATOM 0 HD21 ASN A 51 -6.980 7.711 -9.910 1.00 73.21 H new ATOM 0 HD22 ASN A 51 -5.274 7.493 -10.315 1.00 73.21 H new ATOM 856 N GLN A 52 -2.191 5.881 -6.015 1.00 51.14 N ATOM 857 CA GLN A 52 -0.798 5.731 -5.538 1.00 11.01 C ATOM 858 C GLN A 52 -0.584 4.372 -4.833 1.00 50.55 C ATOM 859 O GLN A 52 0.250 3.585 -5.258 1.00 10.13 O ATOM 860 CB GLN A 52 -0.448 6.871 -4.543 1.00 72.21 C ATOM 861 CG GLN A 52 -0.344 8.279 -5.159 1.00 23.02 C ATOM 862 CD GLN A 52 -0.258 9.390 -4.101 1.00 75.44 C ATOM 863 OE1 GLN A 52 -0.572 10.606 -4.486 1.00 71.53 O flip ATOM 864 NE2 GLN A 52 0.142 9.165 -2.963 1.00 10.10 N flip ATOM 0 H GLN A 52 -2.652 6.721 -5.666 1.00 51.14 H new ATOM 0 HA GLN A 52 -0.147 5.780 -6.411 1.00 11.01 H new ATOM 0 HB2 GLN A 52 -1.205 6.891 -3.759 1.00 72.21 H new ATOM 0 HB3 GLN A 52 0.501 6.632 -4.063 1.00 72.21 H new ATOM 0 HG2 GLN A 52 0.537 8.326 -5.800 1.00 23.02 H new ATOM 0 HG3 GLN A 52 -1.211 8.457 -5.795 1.00 23.02 H new ATOM 0 HE21 GLN A 52 0.380 8.213 -2.685 1.00 10.10 H new ATOM 0 HE22 GLN A 52 0.236 9.930 -2.295 1.00 10.10 H new ATOM 873 N VAL A 53 -1.414 4.107 -3.803 1.00 43.22 N ATOM 874 CA VAL A 53 -1.294 2.916 -2.924 1.00 43.31 C ATOM 875 C VAL A 53 -1.318 1.585 -3.722 1.00 22.33 C ATOM 876 O VAL A 53 -0.482 0.693 -3.494 1.00 35.40 O ATOM 877 CB VAL A 53 -2.439 2.916 -1.840 1.00 0.43 C ATOM 878 CG1 VAL A 53 -2.377 1.654 -0.946 1.00 3.52 C ATOM 879 CG2 VAL A 53 -2.395 4.212 -0.984 1.00 20.24 C ATOM 0 H VAL A 53 -2.193 4.716 -3.553 1.00 43.22 H new ATOM 0 HA VAL A 53 -0.324 2.982 -2.431 1.00 43.31 H new ATOM 0 HB VAL A 53 -3.392 2.894 -2.369 1.00 0.43 H new ATOM 0 HG11 VAL A 53 -3.181 1.689 -0.211 1.00 3.52 H new ATOM 0 HG12 VAL A 53 -2.489 0.764 -1.565 1.00 3.52 H new ATOM 0 HG13 VAL A 53 -1.417 1.619 -0.432 1.00 3.52 H new ATOM 0 HG21 VAL A 53 -3.195 4.187 -0.244 1.00 20.24 H new ATOM 0 HG22 VAL A 53 -1.433 4.280 -0.476 1.00 20.24 H new ATOM 0 HG23 VAL A 53 -2.526 5.080 -1.631 1.00 20.24 H new ATOM 889 N SER A 54 -2.271 1.483 -4.669 1.00 61.33 N ATOM 890 CA SER A 54 -2.425 0.295 -5.550 1.00 31.11 C ATOM 891 C SER A 54 -1.165 0.061 -6.422 1.00 25.30 C ATOM 892 O SER A 54 -0.699 -1.075 -6.556 1.00 64.11 O ATOM 893 CB SER A 54 -3.664 0.460 -6.458 1.00 62.22 C ATOM 894 OG SER A 54 -3.904 -0.697 -7.257 1.00 44.43 O ATOM 0 H SER A 54 -2.957 2.216 -4.849 1.00 61.33 H new ATOM 0 HA SER A 54 -2.557 -0.575 -4.907 1.00 31.11 H new ATOM 0 HB2 SER A 54 -4.540 0.662 -5.841 1.00 62.22 H new ATOM 0 HB3 SER A 54 -3.525 1.325 -7.107 1.00 62.22 H new ATOM 0 HG SER A 54 -4.697 -0.551 -7.814 1.00 44.43 H new ATOM 900 N GLU A 55 -0.624 1.155 -6.997 1.00 14.34 N ATOM 901 CA GLU A 55 0.596 1.114 -7.843 1.00 50.33 C ATOM 902 C GLU A 55 1.850 0.708 -7.026 1.00 61.22 C ATOM 903 O GLU A 55 2.623 -0.150 -7.463 1.00 73.22 O ATOM 904 CB GLU A 55 0.831 2.492 -8.528 1.00 32.21 C ATOM 905 CG GLU A 55 -0.280 2.915 -9.511 1.00 54.23 C ATOM 906 CD GLU A 55 -0.050 4.313 -10.123 1.00 5.24 C ATOM 907 OE1 GLU A 55 -0.186 5.325 -9.388 1.00 50.40 O ATOM 908 OE2 GLU A 55 0.279 4.411 -11.331 1.00 60.45 O ATOM 0 H GLU A 55 -1.016 2.091 -6.891 1.00 14.34 H new ATOM 0 HA GLU A 55 0.435 0.355 -8.608 1.00 50.33 H new ATOM 0 HB2 GLU A 55 0.926 3.256 -7.756 1.00 32.21 H new ATOM 0 HB3 GLU A 55 1.780 2.460 -9.064 1.00 32.21 H new ATOM 0 HG2 GLU A 55 -0.345 2.180 -10.314 1.00 54.23 H new ATOM 0 HG3 GLU A 55 -1.238 2.906 -8.992 1.00 54.23 H new ATOM 915 N ARG A 56 2.013 1.306 -5.822 1.00 23.24 N ATOM 916 CA ARG A 56 3.207 1.072 -4.970 1.00 34.34 C ATOM 917 C ARG A 56 3.260 -0.388 -4.478 1.00 51.03 C ATOM 918 O ARG A 56 4.334 -0.954 -4.359 1.00 2.45 O ATOM 919 CB ARG A 56 3.282 2.026 -3.740 1.00 74.12 C ATOM 920 CG ARG A 56 3.094 3.534 -4.031 1.00 34.22 C ATOM 921 CD ARG A 56 3.892 4.079 -5.255 1.00 73.15 C ATOM 922 NE ARG A 56 2.996 4.575 -6.329 1.00 4.34 N ATOM 923 CZ ARG A 56 3.381 5.178 -7.437 1.00 73.34 C ATOM 924 NH1 ARG A 56 4.636 5.309 -7.735 1.00 70.20 N ATOM 925 NH2 ARG A 56 2.499 5.616 -8.272 1.00 3.33 N ATOM 0 H ARG A 56 1.335 1.953 -5.418 1.00 23.24 H new ATOM 0 HA ARG A 56 4.066 1.283 -5.607 1.00 34.34 H new ATOM 0 HB2 ARG A 56 2.522 1.719 -3.022 1.00 74.12 H new ATOM 0 HB3 ARG A 56 4.250 1.888 -3.258 1.00 74.12 H new ATOM 0 HG2 ARG A 56 2.034 3.727 -4.194 1.00 34.22 H new ATOM 0 HG3 ARG A 56 3.388 4.098 -3.146 1.00 34.22 H new ATOM 0 HD2 ARG A 56 4.548 4.886 -4.929 1.00 73.15 H new ATOM 0 HD3 ARG A 56 4.530 3.290 -5.652 1.00 73.15 H new ATOM 0 HE ARG A 56 1.994 4.437 -6.199 1.00 4.34 H new ATOM 0 HH11 ARG A 56 5.350 4.942 -7.106 1.00 70.20 H new ATOM 0 HH12 ARG A 56 4.909 5.779 -8.598 1.00 70.20 H new ATOM 0 HH21 ARG A 56 1.506 5.496 -8.074 1.00 3.33 H new ATOM 0 HH22 ARG A 56 2.796 6.083 -9.129 1.00 3.33 H new ATOM 939 N PHE A 57 2.076 -0.970 -4.195 1.00 23.55 N ATOM 940 CA PHE A 57 1.916 -2.412 -3.870 1.00 60.25 C ATOM 941 C PHE A 57 2.540 -3.318 -4.961 1.00 31.02 C ATOM 942 O PHE A 57 3.318 -4.236 -4.668 1.00 55.13 O ATOM 943 CB PHE A 57 0.400 -2.738 -3.689 1.00 24.52 C ATOM 944 CG PHE A 57 0.037 -4.230 -3.785 1.00 20.34 C ATOM 945 CD1 PHE A 57 0.525 -5.150 -2.861 1.00 34.10 C ATOM 946 CD2 PHE A 57 -0.773 -4.712 -4.822 1.00 32.21 C ATOM 947 CE1 PHE A 57 0.226 -6.497 -2.968 1.00 45.32 C ATOM 948 CE2 PHE A 57 -1.076 -6.062 -4.922 1.00 54.13 C ATOM 949 CZ PHE A 57 -0.577 -6.952 -3.997 1.00 40.21 C ATOM 0 H PHE A 57 1.196 -0.454 -4.184 1.00 23.55 H new ATOM 0 HA PHE A 57 2.447 -2.615 -2.940 1.00 60.25 H new ATOM 0 HB2 PHE A 57 0.077 -2.363 -2.718 1.00 24.52 H new ATOM 0 HB3 PHE A 57 -0.166 -2.193 -4.445 1.00 24.52 H new ATOM 0 HD1 PHE A 57 1.147 -4.807 -2.047 1.00 34.10 H new ATOM 0 HD2 PHE A 57 -1.167 -4.022 -5.554 1.00 32.21 H new ATOM 0 HE1 PHE A 57 0.621 -7.195 -2.245 1.00 45.32 H new ATOM 0 HE2 PHE A 57 -1.704 -6.416 -5.726 1.00 54.13 H new ATOM 0 HZ PHE A 57 -0.813 -8.003 -4.075 1.00 40.21 H new ATOM 959 N GLN A 58 2.183 -3.037 -6.213 1.00 22.31 N ATOM 960 CA GLN A 58 2.615 -3.832 -7.378 1.00 62.43 C ATOM 961 C GLN A 58 4.119 -3.615 -7.693 1.00 74.30 C ATOM 962 O GLN A 58 4.771 -4.492 -8.269 1.00 54.13 O ATOM 963 CB GLN A 58 1.702 -3.494 -8.579 1.00 32.43 C ATOM 964 CG GLN A 58 0.202 -3.718 -8.280 1.00 72.32 C ATOM 965 CD GLN A 58 -0.716 -3.473 -9.483 1.00 34.21 C ATOM 966 OE1 GLN A 58 -1.191 -2.363 -9.707 1.00 50.35 O ATOM 967 NE2 GLN A 58 -0.975 -4.509 -10.266 1.00 34.32 N ATOM 0 H GLN A 58 1.583 -2.249 -6.457 1.00 22.31 H new ATOM 0 HA GLN A 58 2.514 -4.894 -7.153 1.00 62.43 H new ATOM 0 HB2 GLN A 58 1.858 -2.454 -8.866 1.00 32.43 H new ATOM 0 HB3 GLN A 58 1.992 -4.107 -9.432 1.00 32.43 H new ATOM 0 HG2 GLN A 58 0.060 -4.741 -7.930 1.00 72.32 H new ATOM 0 HG3 GLN A 58 -0.098 -3.058 -7.466 1.00 72.32 H new ATOM 0 HE21 GLN A 58 -0.567 -5.420 -10.057 1.00 34.32 H new ATOM 0 HE22 GLN A 58 -1.582 -4.396 -11.078 1.00 34.32 H new ATOM 976 N GLN A 59 4.659 -2.450 -7.284 1.00 32.05 N ATOM 977 CA GLN A 59 6.108 -2.156 -7.374 1.00 55.12 C ATOM 978 C GLN A 59 6.884 -2.899 -6.256 1.00 52.24 C ATOM 979 O GLN A 59 7.964 -3.424 -6.501 1.00 5.43 O ATOM 980 CB GLN A 59 6.370 -0.628 -7.283 1.00 62.32 C ATOM 981 CG GLN A 59 5.726 0.194 -8.416 1.00 22.20 C ATOM 982 CD GLN A 59 6.062 1.688 -8.336 1.00 70.03 C ATOM 983 OE1 GLN A 59 5.357 2.464 -7.707 1.00 33.43 O ATOM 984 NE2 GLN A 59 7.145 2.096 -8.973 1.00 11.54 N ATOM 0 H GLN A 59 4.110 -1.689 -6.884 1.00 32.05 H new ATOM 0 HA GLN A 59 6.464 -2.509 -8.342 1.00 55.12 H new ATOM 0 HB2 GLN A 59 5.995 -0.263 -6.327 1.00 62.32 H new ATOM 0 HB3 GLN A 59 7.446 -0.455 -7.290 1.00 62.32 H new ATOM 0 HG2 GLN A 59 6.060 -0.197 -9.377 1.00 22.20 H new ATOM 0 HG3 GLN A 59 4.644 0.068 -8.379 1.00 22.20 H new ATOM 0 HE21 GLN A 59 7.715 1.427 -9.490 1.00 11.54 H new ATOM 0 HE22 GLN A 59 7.411 3.080 -8.948 1.00 11.54 H new ATOM 993 N LEU A 60 6.289 -2.950 -5.041 1.00 0.34 N ATOM 994 CA LEU A 60 6.842 -3.665 -3.853 1.00 44.35 C ATOM 995 C LEU A 60 7.149 -5.144 -4.173 1.00 51.11 C ATOM 996 O LEU A 60 8.228 -5.646 -3.846 1.00 4.52 O ATOM 997 CB LEU A 60 5.831 -3.566 -2.665 1.00 74.21 C ATOM 998 CG LEU A 60 5.855 -2.224 -1.852 1.00 30.21 C ATOM 999 CD1 LEU A 60 4.524 -1.994 -1.092 1.00 42.02 C ATOM 1000 CD2 LEU A 60 7.063 -2.202 -0.884 1.00 34.43 C ATOM 0 H LEU A 60 5.398 -2.491 -4.850 1.00 0.34 H new ATOM 0 HA LEU A 60 7.782 -3.188 -3.574 1.00 44.35 H new ATOM 0 HB2 LEU A 60 4.825 -3.712 -3.057 1.00 74.21 H new ATOM 0 HB3 LEU A 60 6.028 -4.388 -1.977 1.00 74.21 H new ATOM 0 HG LEU A 60 5.966 -1.403 -2.560 1.00 30.21 H new ATOM 0 HD11 LEU A 60 4.577 -1.055 -0.540 1.00 42.02 H new ATOM 0 HD12 LEU A 60 3.701 -1.949 -1.805 1.00 42.02 H new ATOM 0 HD13 LEU A 60 4.356 -2.815 -0.395 1.00 42.02 H new ATOM 0 HD21 LEU A 60 7.066 -1.265 -0.327 1.00 34.43 H new ATOM 0 HD22 LEU A 60 6.987 -3.037 -0.188 1.00 34.43 H new ATOM 0 HD23 LEU A 60 7.988 -2.288 -1.454 1.00 34.43 H new ATOM 1012 N MET A 61 6.180 -5.807 -4.835 1.00 34.10 N ATOM 1013 CA MET A 61 6.315 -7.207 -5.311 1.00 1.13 C ATOM 1014 C MET A 61 7.553 -7.378 -6.231 1.00 60.13 C ATOM 1015 O MET A 61 8.335 -8.319 -6.073 1.00 24.03 O ATOM 1016 CB MET A 61 5.023 -7.634 -6.061 1.00 11.51 C ATOM 1017 CG MET A 61 3.707 -7.563 -5.250 1.00 3.41 C ATOM 1018 SD MET A 61 3.621 -8.749 -3.876 1.00 5.44 S ATOM 1019 CE MET A 61 4.308 -7.832 -2.490 1.00 21.31 C ATOM 0 H MET A 61 5.277 -5.389 -5.058 1.00 34.10 H new ATOM 0 HA MET A 61 6.459 -7.849 -4.442 1.00 1.13 H new ATOM 0 HB2 MET A 61 4.916 -7.004 -6.944 1.00 11.51 H new ATOM 0 HB3 MET A 61 5.154 -8.657 -6.413 1.00 11.51 H new ATOM 0 HG2 MET A 61 3.590 -6.554 -4.854 1.00 3.41 H new ATOM 0 HG3 MET A 61 2.868 -7.740 -5.923 1.00 3.41 H new ATOM 0 HE1 MET A 61 5.122 -8.403 -2.044 1.00 21.31 H new ATOM 0 HE2 MET A 61 4.688 -6.872 -2.841 1.00 21.31 H new ATOM 0 HE3 MET A 61 3.531 -7.664 -1.744 1.00 21.31 H new