USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=14 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 29 CYS SG : rot 90:sc= -1.01! USER MOD Set 1.2: A 61 MET CE :methyl -150:sc= 0 (180deg=-0.271) USER MOD Set 2.1: A 18 THR OG1 : rot 122:sc= 0.777 USER MOD Set 2.2: A 20 ASN :FLIP amide:sc= 0.527 F(o=-0.19,f=1.3) USER MOD Single : A 30 GLN :FLIP amide:sc= 0 F(o=-0.56,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0437) USER MOD Single : A 35 SER OG : rot 105:sc= 0.139 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 175:sc= -0.143 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ -169:sc= -0.0122 (180deg=-0.156) USER MOD Single : A 48 LYS NZ :NH3+ -132:sc= 1.84 (180deg=-0.578) USER MOD Single : A 49 ASN :FLIP amide:sc= -0.136 F(o=-2.3!,f=-0.14) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 GLN : amide:sc= 0.393 K(o=0.39,f=-3.7!) USER MOD Single : A 54 SER OG : rot -28:sc= 0.395 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 59 GLN : amide:sc= -0.533 K(o=-0.53,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 284 N TRP A 17 7.256 8.753 0.091 1.00 23.42 N ATOM 285 CA TRP A 17 7.106 7.351 0.554 1.00 4.22 C ATOM 286 C TRP A 17 8.215 7.004 1.572 1.00 13.54 C ATOM 287 O TRP A 17 9.403 7.244 1.316 1.00 74.34 O ATOM 288 CB TRP A 17 7.144 6.353 -0.640 1.00 50.22 C ATOM 289 CG TRP A 17 5.928 6.411 -1.542 1.00 44.43 C ATOM 290 CD1 TRP A 17 5.839 6.951 -2.795 1.00 4.24 C ATOM 291 CD2 TRP A 17 4.617 5.914 -1.232 1.00 70.32 C ATOM 292 NE1 TRP A 17 4.562 6.811 -3.277 1.00 2.21 N ATOM 293 CE2 TRP A 17 3.793 6.186 -2.333 1.00 42.41 C ATOM 294 CE3 TRP A 17 4.067 5.266 -0.126 1.00 34.24 C ATOM 295 CZ2 TRP A 17 2.447 5.827 -2.364 1.00 32.43 C ATOM 296 CZ3 TRP A 17 2.732 4.911 -0.153 1.00 1.54 C ATOM 297 CH2 TRP A 17 1.931 5.198 -1.265 1.00 52.25 C ATOM 0 HA TRP A 17 6.134 7.260 1.038 1.00 4.22 H new ATOM 0 HB2 TRP A 17 8.034 6.553 -1.237 1.00 50.22 H new ATOM 0 HB3 TRP A 17 7.243 5.341 -0.249 1.00 50.22 H new ATOM 0 HD1 TRP A 17 6.654 7.419 -3.327 1.00 4.24 H new ATOM 0 HE1 TRP A 17 4.238 7.123 -4.192 1.00 2.21 H new ATOM 0 HE3 TRP A 17 4.676 5.045 0.738 1.00 34.24 H new ATOM 0 HZ2 TRP A 17 1.832 6.038 -3.227 1.00 32.43 H new ATOM 0 HZ3 TRP A 17 2.300 4.404 0.697 1.00 1.54 H new ATOM 0 HH2 TRP A 17 0.888 4.918 -1.255 1.00 52.25 H new ATOM 308 N THR A 18 7.808 6.432 2.721 1.00 1.14 N ATOM 309 CA THR A 18 8.725 6.029 3.826 1.00 55.35 C ATOM 310 C THR A 18 8.354 4.622 4.350 1.00 41.33 C ATOM 311 O THR A 18 7.280 4.108 4.040 1.00 60.11 O ATOM 312 CB THR A 18 8.700 7.068 5.014 1.00 5.11 C ATOM 313 OG1 THR A 18 7.349 7.326 5.425 1.00 15.43 O ATOM 314 CG2 THR A 18 9.383 8.404 4.649 1.00 5.30 C ATOM 0 H THR A 18 6.828 6.231 2.919 1.00 1.14 H new ATOM 0 HA THR A 18 9.736 6.007 3.419 1.00 55.35 H new ATOM 0 HB THR A 18 9.262 6.618 5.832 1.00 5.11 H new ATOM 0 HG1 THR A 18 7.250 7.113 6.376 1.00 15.43 H new ATOM 0 HG21 THR A 18 9.337 9.081 5.502 1.00 5.30 H new ATOM 0 HG22 THR A 18 10.425 8.220 4.387 1.00 5.30 H new ATOM 0 HG23 THR A 18 8.870 8.855 3.800 1.00 5.30 H new ATOM 322 N ARG A 19 9.240 4.027 5.185 1.00 73.51 N ATOM 323 CA ARG A 19 9.127 2.609 5.639 1.00 23.20 C ATOM 324 C ARG A 19 7.793 2.284 6.372 1.00 55.31 C ATOM 325 O ARG A 19 7.336 1.139 6.352 1.00 72.01 O ATOM 326 CB ARG A 19 10.321 2.239 6.559 1.00 32.34 C ATOM 327 CG ARG A 19 10.369 2.992 7.917 1.00 52.02 C ATOM 328 CD ARG A 19 11.505 2.493 8.829 1.00 62.31 C ATOM 329 NE ARG A 19 11.368 1.052 9.133 1.00 71.42 N ATOM 330 CZ ARG A 19 12.358 0.226 9.405 1.00 14.53 C ATOM 331 NH1 ARG A 19 13.585 0.630 9.432 1.00 62.51 N ATOM 332 NH2 ARG A 19 12.105 -1.018 9.632 1.00 51.51 N ATOM 0 H ARG A 19 10.053 4.511 5.565 1.00 73.51 H new ATOM 0 HA ARG A 19 9.142 2.008 4.730 1.00 23.20 H new ATOM 0 HB2 ARG A 19 10.288 1.168 6.757 1.00 32.34 H new ATOM 0 HB3 ARG A 19 11.248 2.435 6.020 1.00 32.34 H new ATOM 0 HG2 ARG A 19 10.497 4.059 7.733 1.00 52.02 H new ATOM 0 HG3 ARG A 19 9.415 2.870 8.430 1.00 52.02 H new ATOM 0 HD2 ARG A 19 12.465 2.674 8.346 1.00 62.31 H new ATOM 0 HD3 ARG A 19 11.503 3.063 9.758 1.00 62.31 H new ATOM 0 HE ARG A 19 10.425 0.664 9.132 1.00 71.42 H new ATOM 0 HH11 ARG A 19 13.804 1.607 9.240 1.00 62.51 H new ATOM 0 HH12 ARG A 19 14.334 -0.029 9.645 1.00 62.51 H new ATOM 0 HH21 ARG A 19 11.143 -1.357 9.600 1.00 51.51 H new ATOM 0 HH22 ARG A 19 12.866 -1.663 9.843 1.00 51.51 H new ATOM 346 N ASN A 20 7.202 3.305 7.024 1.00 65.24 N ATOM 347 CA ASN A 20 5.906 3.175 7.736 1.00 13.44 C ATOM 348 C ASN A 20 4.732 2.964 6.744 1.00 63.52 C ATOM 349 O ASN A 20 3.783 2.238 7.050 1.00 14.42 O ATOM 350 CB ASN A 20 5.653 4.405 8.657 1.00 32.15 C ATOM 351 CG ASN A 20 5.867 5.746 7.951 1.00 22.44 C ATOM 352 OD1 ASN A 20 7.062 6.293 8.053 1.00 65.13 O flip ATOM 353 ND2 ASN A 20 4.968 6.291 7.322 1.00 24.21 N flip ATOM 0 H ASN A 20 7.604 4.241 7.074 1.00 65.24 H new ATOM 0 HA ASN A 20 5.961 2.288 8.367 1.00 13.44 H new ATOM 0 HB2 ASN A 20 4.632 4.361 9.037 1.00 32.15 H new ATOM 0 HB3 ASN A 20 6.317 4.347 9.520 1.00 32.15 H new ATOM 0 HD21 ASN A 20 4.051 5.849 7.256 1.00 24.21 H new ATOM 0 HD22 ASN A 20 5.137 7.187 6.864 1.00 24.21 H new ATOM 360 N ASP A 21 4.813 3.595 5.554 1.00 64.34 N ATOM 361 CA ASP A 21 3.823 3.406 4.474 1.00 72.42 C ATOM 362 C ASP A 21 3.883 1.961 3.923 1.00 3.32 C ATOM 363 O ASP A 21 2.887 1.228 3.965 1.00 33.33 O ATOM 364 CB ASP A 21 4.059 4.418 3.328 1.00 0.12 C ATOM 365 CG ASP A 21 3.939 5.883 3.781 1.00 74.45 C ATOM 366 OD1 ASP A 21 2.830 6.299 4.182 1.00 12.53 O ATOM 367 OD2 ASP A 21 4.941 6.628 3.742 1.00 34.11 O ATOM 0 H ASP A 21 5.562 4.246 5.316 1.00 64.34 H new ATOM 0 HA ASP A 21 2.833 3.580 4.894 1.00 72.42 H new ATOM 0 HB2 ASP A 21 5.051 4.255 2.906 1.00 0.12 H new ATOM 0 HB3 ASP A 21 3.339 4.230 2.532 1.00 0.12 H new ATOM 372 N ASP A 22 5.084 1.575 3.444 1.00 31.31 N ATOM 373 CA ASP A 22 5.367 0.238 2.858 1.00 30.54 C ATOM 374 C ASP A 22 4.979 -0.928 3.806 1.00 44.54 C ATOM 375 O ASP A 22 4.457 -1.959 3.357 1.00 3.40 O ATOM 376 CB ASP A 22 6.870 0.149 2.487 1.00 73.11 C ATOM 377 CG ASP A 22 7.268 1.161 1.402 1.00 21.44 C ATOM 378 OD1 ASP A 22 7.600 2.316 1.733 1.00 12.23 O ATOM 379 OD2 ASP A 22 7.242 0.806 0.212 1.00 44.11 O ATOM 0 H ASP A 22 5.899 2.188 3.451 1.00 31.31 H new ATOM 0 HA ASP A 22 4.750 0.133 1.965 1.00 30.54 H new ATOM 0 HB2 ASP A 22 7.472 0.322 3.379 1.00 73.11 H new ATOM 0 HB3 ASP A 22 7.096 -0.859 2.140 1.00 73.11 H new ATOM 384 N ARG A 23 5.236 -0.740 5.118 1.00 61.42 N ATOM 385 CA ARG A 23 4.897 -1.737 6.163 1.00 41.35 C ATOM 386 C ARG A 23 3.376 -2.030 6.212 1.00 12.11 C ATOM 387 O ARG A 23 2.956 -3.192 6.175 1.00 51.44 O ATOM 388 CB ARG A 23 5.364 -1.236 7.563 1.00 54.44 C ATOM 389 CG ARG A 23 4.955 -2.159 8.742 1.00 75.34 C ATOM 390 CD ARG A 23 5.326 -1.590 10.123 1.00 22.01 C ATOM 391 NE ARG A 23 4.855 -2.459 11.219 1.00 34.35 N ATOM 392 CZ ARG A 23 3.820 -2.216 11.999 1.00 41.45 C ATOM 393 NH1 ARG A 23 3.118 -1.136 11.875 1.00 22.42 N ATOM 394 NH2 ARG A 23 3.501 -3.061 12.916 1.00 64.54 N ATOM 0 H ARG A 23 5.682 0.101 5.484 1.00 61.42 H new ATOM 0 HA ARG A 23 5.417 -2.659 5.904 1.00 41.35 H new ATOM 0 HB2 ARG A 23 6.449 -1.135 7.556 1.00 54.44 H new ATOM 0 HB3 ARG A 23 4.952 -0.242 7.736 1.00 54.44 H new ATOM 0 HG2 ARG A 23 3.879 -2.328 8.704 1.00 75.34 H new ATOM 0 HG3 ARG A 23 5.435 -3.130 8.617 1.00 75.34 H new ATOM 0 HD2 ARG A 23 6.408 -1.475 10.190 1.00 22.01 H new ATOM 0 HD3 ARG A 23 4.892 -0.596 10.235 1.00 22.01 H new ATOM 0 HE ARG A 23 5.374 -3.321 11.387 1.00 34.35 H new ATOM 0 HH11 ARG A 23 3.361 -0.449 11.161 1.00 22.42 H new ATOM 0 HH12 ARG A 23 2.322 -0.972 12.491 1.00 22.42 H new ATOM 0 HH21 ARG A 23 4.048 -3.914 13.036 1.00 64.54 H new ATOM 0 HH22 ARG A 23 2.701 -2.878 13.522 1.00 64.54 H new ATOM 408 N VAL A 24 2.561 -0.958 6.273 1.00 23.54 N ATOM 409 CA VAL A 24 1.095 -1.076 6.452 1.00 62.00 C ATOM 410 C VAL A 24 0.410 -1.540 5.142 1.00 44.43 C ATOM 411 O VAL A 24 -0.599 -2.253 5.190 1.00 21.13 O ATOM 412 CB VAL A 24 0.457 0.263 6.990 1.00 45.13 C ATOM 413 CG1 VAL A 24 -1.055 0.093 7.304 1.00 11.32 C ATOM 414 CG2 VAL A 24 1.212 0.777 8.243 1.00 63.40 C ATOM 0 H VAL A 24 2.892 0.004 6.201 1.00 23.54 H new ATOM 0 HA VAL A 24 0.921 -1.839 7.211 1.00 62.00 H new ATOM 0 HB VAL A 24 0.554 1.005 6.197 1.00 45.13 H new ATOM 0 HG11 VAL A 24 -1.458 1.036 7.672 1.00 11.32 H new ATOM 0 HG12 VAL A 24 -1.584 -0.199 6.397 1.00 11.32 H new ATOM 0 HG13 VAL A 24 -1.184 -0.678 8.064 1.00 11.32 H new ATOM 0 HG21 VAL A 24 0.751 1.701 8.592 1.00 63.40 H new ATOM 0 HG22 VAL A 24 1.162 0.026 9.031 1.00 63.40 H new ATOM 0 HG23 VAL A 24 2.255 0.966 7.987 1.00 63.40 H new ATOM 424 N ILE A 25 0.977 -1.153 3.974 1.00 41.20 N ATOM 425 CA ILE A 25 0.504 -1.659 2.660 1.00 33.15 C ATOM 426 C ILE A 25 0.657 -3.201 2.581 1.00 11.50 C ATOM 427 O ILE A 25 -0.289 -3.894 2.225 1.00 62.15 O ATOM 428 CB ILE A 25 1.240 -0.977 1.436 1.00 65.50 C ATOM 429 CG1 ILE A 25 0.989 0.567 1.427 1.00 60.45 C ATOM 430 CG2 ILE A 25 0.795 -1.607 0.085 1.00 31.05 C ATOM 431 CD1 ILE A 25 1.708 1.335 0.323 1.00 53.32 C ATOM 0 H ILE A 25 1.756 -0.498 3.913 1.00 41.20 H new ATOM 0 HA ILE A 25 -0.551 -1.393 2.588 1.00 33.15 H new ATOM 0 HB ILE A 25 2.309 -1.154 1.554 1.00 65.50 H new ATOM 0 HG12 ILE A 25 -0.082 0.744 1.333 1.00 60.45 H new ATOM 0 HG13 ILE A 25 1.296 0.975 2.390 1.00 60.45 H new ATOM 0 HG21 ILE A 25 1.319 -1.116 -0.735 1.00 31.05 H new ATOM 0 HG22 ILE A 25 1.034 -2.671 0.083 1.00 31.05 H new ATOM 0 HG23 ILE A 25 -0.280 -1.476 -0.041 1.00 31.05 H new ATOM 0 HD11 ILE A 25 1.470 2.396 0.403 1.00 53.32 H new ATOM 0 HD12 ILE A 25 2.784 1.196 0.425 1.00 53.32 H new ATOM 0 HD13 ILE A 25 1.385 0.963 -0.649 1.00 53.32 H new ATOM 443 N LEU A 26 1.849 -3.717 2.950 1.00 72.42 N ATOM 444 CA LEU A 26 2.130 -5.180 2.981 1.00 60.30 C ATOM 445 C LEU A 26 1.300 -5.917 4.067 1.00 25.11 C ATOM 446 O LEU A 26 0.877 -7.060 3.866 1.00 44.31 O ATOM 447 CB LEU A 26 3.649 -5.433 3.192 1.00 13.33 C ATOM 448 CG LEU A 26 4.579 -4.995 2.014 1.00 43.41 C ATOM 449 CD1 LEU A 26 6.073 -5.161 2.380 1.00 55.32 C ATOM 450 CD2 LEU A 26 4.231 -5.761 0.712 1.00 45.52 C ATOM 0 H LEU A 26 2.642 -3.142 3.234 1.00 72.42 H new ATOM 0 HA LEU A 26 1.829 -5.588 2.016 1.00 60.30 H new ATOM 0 HB2 LEU A 26 3.964 -4.908 4.094 1.00 13.33 H new ATOM 0 HB3 LEU A 26 3.800 -6.497 3.373 1.00 13.33 H new ATOM 0 HG LEU A 26 4.403 -3.935 1.833 1.00 43.41 H new ATOM 0 HD11 LEU A 26 6.691 -4.847 1.539 1.00 55.32 H new ATOM 0 HD12 LEU A 26 6.305 -4.546 3.250 1.00 55.32 H new ATOM 0 HD13 LEU A 26 6.277 -6.207 2.610 1.00 55.32 H new ATOM 0 HD21 LEU A 26 4.894 -5.436 -0.090 1.00 45.52 H new ATOM 0 HD22 LEU A 26 4.357 -6.831 0.875 1.00 45.52 H new ATOM 0 HD23 LEU A 26 3.197 -5.555 0.434 1.00 45.52 H new ATOM 462 N LEU A 27 1.064 -5.238 5.204 1.00 64.32 N ATOM 463 CA LEU A 27 0.247 -5.769 6.326 1.00 24.24 C ATOM 464 C LEU A 27 -1.215 -6.037 5.881 1.00 2.21 C ATOM 465 O LEU A 27 -1.784 -7.107 6.129 1.00 71.53 O ATOM 466 CB LEU A 27 0.284 -4.755 7.506 1.00 14.44 C ATOM 467 CG LEU A 27 -0.520 -5.131 8.792 1.00 74.20 C ATOM 468 CD1 LEU A 27 0.030 -6.415 9.448 1.00 51.35 C ATOM 469 CD2 LEU A 27 -0.547 -3.950 9.793 1.00 23.24 C ATOM 0 H LEU A 27 1.432 -4.303 5.377 1.00 64.32 H new ATOM 0 HA LEU A 27 0.667 -6.722 6.649 1.00 24.24 H new ATOM 0 HB2 LEU A 27 1.325 -4.604 7.790 1.00 14.44 H new ATOM 0 HB3 LEU A 27 -0.089 -3.798 7.142 1.00 14.44 H new ATOM 0 HG LEU A 27 -1.548 -5.337 8.493 1.00 74.20 H new ATOM 0 HD11 LEU A 27 -0.553 -6.647 10.339 1.00 51.35 H new ATOM 0 HD12 LEU A 27 -0.041 -7.243 8.743 1.00 51.35 H new ATOM 0 HD13 LEU A 27 1.073 -6.264 9.726 1.00 51.35 H new ATOM 0 HD21 LEU A 27 -1.113 -4.237 10.679 1.00 23.24 H new ATOM 0 HD22 LEU A 27 0.473 -3.693 10.081 1.00 23.24 H new ATOM 0 HD23 LEU A 27 -1.020 -3.087 9.325 1.00 23.24 H new ATOM 481 N GLU A 28 -1.786 -5.038 5.209 1.00 24.12 N ATOM 482 CA GLU A 28 -3.136 -5.094 4.620 1.00 71.44 C ATOM 483 C GLU A 28 -3.187 -6.002 3.364 1.00 42.30 C ATOM 484 O GLU A 28 -4.201 -6.650 3.099 1.00 4.41 O ATOM 485 CB GLU A 28 -3.569 -3.645 4.270 1.00 51.40 C ATOM 486 CG GLU A 28 -3.984 -2.787 5.478 1.00 73.25 C ATOM 487 CD GLU A 28 -5.397 -3.129 5.986 1.00 72.13 C ATOM 488 OE1 GLU A 28 -6.375 -2.798 5.276 1.00 41.24 O ATOM 489 OE2 GLU A 28 -5.537 -3.717 7.084 1.00 62.34 O ATOM 0 H GLU A 28 -1.318 -4.145 5.052 1.00 24.12 H new ATOM 0 HA GLU A 28 -3.823 -5.533 5.343 1.00 71.44 H new ATOM 0 HB2 GLU A 28 -2.746 -3.149 3.755 1.00 51.40 H new ATOM 0 HB3 GLU A 28 -4.403 -3.689 3.570 1.00 51.40 H new ATOM 0 HG2 GLU A 28 -3.266 -2.931 6.286 1.00 73.25 H new ATOM 0 HG3 GLU A 28 -3.946 -1.733 5.202 1.00 73.25 H new ATOM 496 N CYS A 29 -2.076 -6.044 2.613 1.00 31.23 N ATOM 497 CA CYS A 29 -1.942 -6.870 1.379 1.00 32.30 C ATOM 498 C CYS A 29 -2.001 -8.382 1.680 1.00 41.45 C ATOM 499 O CYS A 29 -2.525 -9.164 0.885 1.00 12.41 O ATOM 500 CB CYS A 29 -0.615 -6.562 0.655 1.00 73.32 C ATOM 501 SG CYS A 29 -0.208 -7.706 -0.685 1.00 55.12 S ATOM 0 H CYS A 29 -1.237 -5.509 2.836 1.00 31.23 H new ATOM 0 HA CYS A 29 -2.786 -6.609 0.741 1.00 32.30 H new ATOM 0 HB2 CYS A 29 -0.663 -5.551 0.250 1.00 73.32 H new ATOM 0 HB3 CYS A 29 0.194 -6.575 1.385 1.00 73.32 H new ATOM 0 HG CYS A 29 -0.707 -7.263 -1.801 1.00 55.12 H new ATOM 507 N GLN A 30 -1.443 -8.784 2.830 1.00 55.33 N ATOM 508 CA GLN A 30 -1.414 -10.203 3.263 1.00 22.21 C ATOM 509 C GLN A 30 -2.655 -10.575 4.113 1.00 50.54 C ATOM 510 O GLN A 30 -2.834 -11.742 4.473 1.00 12.00 O ATOM 511 CB GLN A 30 -0.097 -10.483 4.037 1.00 45.31 C ATOM 512 CG GLN A 30 1.182 -10.245 3.199 1.00 54.33 C ATOM 513 CD GLN A 30 2.500 -10.414 3.968 1.00 55.14 C ATOM 514 OE1 GLN A 30 2.517 -10.096 5.254 1.00 21.14 O flip ATOM 515 NE2 GLN A 30 3.517 -10.807 3.399 1.00 54.51 N flip ATOM 0 H GLN A 30 -0.999 -8.145 3.489 1.00 55.33 H new ATOM 0 HA GLN A 30 -1.446 -10.834 2.374 1.00 22.21 H new ATOM 0 HB2 GLN A 30 -0.064 -9.847 4.922 1.00 45.31 H new ATOM 0 HB3 GLN A 30 -0.104 -11.515 4.387 1.00 45.31 H new ATOM 0 HG2 GLN A 30 1.180 -10.935 2.355 1.00 54.33 H new ATOM 0 HG3 GLN A 30 1.146 -9.237 2.786 1.00 54.33 H new ATOM 0 HE21 GLN A 30 3.486 -11.048 2.408 1.00 54.51 H new ATOM 0 HE22 GLN A 30 4.391 -10.892 3.918 1.00 54.51 H new ATOM 524 N LYS A 31 -3.525 -9.583 4.411 1.00 32.01 N ATOM 525 CA LYS A 31 -4.767 -9.802 5.187 1.00 24.22 C ATOM 526 C LYS A 31 -6.020 -9.571 4.297 1.00 22.41 C ATOM 527 O LYS A 31 -6.687 -10.528 3.888 1.00 61.01 O ATOM 528 CB LYS A 31 -4.784 -8.879 6.441 1.00 71.23 C ATOM 529 CG LYS A 31 -5.928 -9.173 7.441 1.00 44.24 C ATOM 530 CD LYS A 31 -5.857 -10.617 8.005 1.00 54.33 C ATOM 531 CE LYS A 31 -6.984 -10.927 9.000 1.00 11.52 C ATOM 532 NZ LYS A 31 -8.334 -10.820 8.385 1.00 60.20 N ATOM 0 H LYS A 31 -3.387 -8.614 4.122 1.00 32.01 H new ATOM 0 HA LYS A 31 -4.792 -10.838 5.526 1.00 24.22 H new ATOM 0 HB2 LYS A 31 -3.831 -8.976 6.961 1.00 71.23 H new ATOM 0 HB3 LYS A 31 -4.864 -7.843 6.112 1.00 71.23 H new ATOM 0 HG2 LYS A 31 -5.881 -8.460 8.264 1.00 44.24 H new ATOM 0 HG3 LYS A 31 -6.888 -9.025 6.946 1.00 44.24 H new ATOM 0 HD2 LYS A 31 -5.903 -11.327 7.179 1.00 54.33 H new ATOM 0 HD3 LYS A 31 -4.895 -10.762 8.497 1.00 54.33 H new ATOM 0 HE2 LYS A 31 -6.848 -11.933 9.396 1.00 11.52 H new ATOM 0 HE3 LYS A 31 -6.918 -10.241 9.844 1.00 11.52 H new ATOM 0 HZ1 LYS A 31 -9.052 -11.136 9.067 1.00 60.20 H new ATOM 0 HZ2 LYS A 31 -8.518 -9.831 8.122 1.00 60.20 H new ATOM 0 HZ3 LYS A 31 -8.377 -11.418 7.535 1.00 60.20 H new ATOM 546 N ARG A 32 -6.313 -8.290 3.981 1.00 11.55 N ATOM 547 CA ARG A 32 -7.476 -7.903 3.135 1.00 30.44 C ATOM 548 C ARG A 32 -7.184 -8.061 1.618 1.00 0.21 C ATOM 549 O ARG A 32 -8.101 -7.962 0.790 1.00 13.11 O ATOM 550 CB ARG A 32 -7.910 -6.449 3.467 1.00 31.00 C ATOM 551 CG ARG A 32 -8.451 -6.269 4.903 1.00 42.03 C ATOM 552 CD ARG A 32 -8.998 -4.856 5.166 1.00 34.14 C ATOM 553 NE ARG A 32 -9.662 -4.766 6.485 1.00 10.21 N ATOM 554 CZ ARG A 32 -9.444 -3.843 7.399 1.00 11.34 C ATOM 555 NH1 ARG A 32 -8.506 -2.963 7.270 1.00 54.34 N ATOM 556 NH2 ARG A 32 -10.168 -3.833 8.467 1.00 64.41 N ATOM 0 H ARG A 32 -5.757 -7.496 4.300 1.00 11.55 H new ATOM 0 HA ARG A 32 -8.294 -8.585 3.367 1.00 30.44 H new ATOM 0 HB2 ARG A 32 -7.058 -5.785 3.324 1.00 31.00 H new ATOM 0 HB3 ARG A 32 -8.678 -6.139 2.758 1.00 31.00 H new ATOM 0 HG2 ARG A 32 -9.242 -6.998 5.082 1.00 42.03 H new ATOM 0 HG3 ARG A 32 -7.654 -6.483 5.615 1.00 42.03 H new ATOM 0 HD2 ARG A 32 -8.182 -4.135 5.119 1.00 34.14 H new ATOM 0 HD3 ARG A 32 -9.706 -4.588 4.382 1.00 34.14 H new ATOM 0 HE ARG A 32 -10.351 -5.484 6.707 1.00 10.21 H new ATOM 0 HH11 ARG A 32 -7.910 -2.971 6.443 1.00 54.34 H new ATOM 0 HH12 ARG A 32 -8.362 -2.261 7.996 1.00 54.34 H new ATOM 0 HH21 ARG A 32 -10.898 -4.534 8.595 1.00 64.41 H new ATOM 0 HH22 ARG A 32 -10.010 -3.124 9.183 1.00 64.41 H new ATOM 570 N GLY A 33 -5.906 -8.296 1.271 1.00 52.21 N ATOM 571 CA GLY A 33 -5.497 -8.597 -0.112 1.00 44.53 C ATOM 572 C GLY A 33 -5.316 -7.361 -1.010 1.00 25.11 C ATOM 573 O GLY A 33 -5.231 -6.236 -0.512 1.00 12.50 O ATOM 0 H GLY A 33 -5.133 -8.283 1.936 1.00 52.21 H new ATOM 0 HA2 GLY A 33 -4.559 -9.152 -0.087 1.00 44.53 H new ATOM 0 HA3 GLY A 33 -6.243 -9.251 -0.563 1.00 44.53 H new ATOM 577 N PRO A 34 -5.242 -7.551 -2.369 1.00 14.33 N ATOM 578 CA PRO A 34 -5.138 -6.431 -3.356 1.00 40.13 C ATOM 579 C PRO A 34 -6.511 -5.783 -3.710 1.00 33.54 C ATOM 580 O PRO A 34 -6.727 -5.352 -4.852 1.00 52.15 O ATOM 581 CB PRO A 34 -4.524 -7.153 -4.579 1.00 15.24 C ATOM 582 CG PRO A 34 -5.116 -8.527 -4.530 1.00 41.14 C ATOM 583 CD PRO A 34 -5.208 -8.881 -3.055 1.00 60.23 C ATOM 0 HA PRO A 34 -4.556 -5.590 -2.979 1.00 40.13 H new ATOM 0 HB2 PRO A 34 -4.775 -6.644 -5.509 1.00 15.24 H new ATOM 0 HB3 PRO A 34 -3.436 -7.186 -4.517 1.00 15.24 H new ATOM 0 HG2 PRO A 34 -6.099 -8.547 -5.000 1.00 41.14 H new ATOM 0 HG3 PRO A 34 -4.492 -9.242 -5.066 1.00 41.14 H new ATOM 0 HD2 PRO A 34 -6.102 -9.465 -2.839 1.00 60.23 H new ATOM 0 HD3 PRO A 34 -4.353 -9.476 -2.732 1.00 60.23 H new ATOM 591 N SER A 35 -7.415 -5.691 -2.720 1.00 65.15 N ATOM 592 CA SER A 35 -8.780 -5.146 -2.916 1.00 24.04 C ATOM 593 C SER A 35 -8.784 -3.599 -3.014 1.00 24.30 C ATOM 594 O SER A 35 -7.914 -2.928 -2.451 1.00 30.45 O ATOM 595 CB SER A 35 -9.706 -5.590 -1.752 1.00 4.44 C ATOM 596 OG SER A 35 -9.835 -7.004 -1.688 1.00 23.34 O ATOM 0 H SER A 35 -7.227 -5.990 -1.763 1.00 65.15 H new ATOM 0 HA SER A 35 -9.151 -5.543 -3.861 1.00 24.04 H new ATOM 0 HB2 SER A 35 -9.306 -5.219 -0.808 1.00 4.44 H new ATOM 0 HB3 SER A 35 -10.691 -5.141 -1.880 1.00 4.44 H new ATOM 0 HG SER A 35 -9.299 -7.348 -0.943 1.00 23.34 H new ATOM 602 N SER A 36 -9.784 -3.044 -3.726 1.00 73.40 N ATOM 603 CA SER A 36 -10.074 -1.584 -3.725 1.00 11.10 C ATOM 604 C SER A 36 -10.497 -1.118 -2.313 1.00 32.11 C ATOM 605 O SER A 36 -10.267 0.032 -1.933 1.00 71.44 O ATOM 606 CB SER A 36 -11.186 -1.251 -4.745 1.00 60.45 C ATOM 607 OG SER A 36 -12.402 -1.912 -4.417 1.00 13.51 O ATOM 0 H SER A 36 -10.414 -3.586 -4.317 1.00 73.40 H new ATOM 0 HA SER A 36 -9.165 -1.056 -4.013 1.00 11.10 H new ATOM 0 HB2 SER A 36 -11.350 -0.174 -4.769 1.00 60.45 H new ATOM 0 HB3 SER A 36 -10.867 -1.547 -5.744 1.00 60.45 H new ATOM 0 HG SER A 36 -13.088 -1.682 -5.078 1.00 13.51 H new ATOM 613 N LYS A 37 -11.130 -2.048 -1.560 1.00 21.30 N ATOM 614 CA LYS A 37 -11.444 -1.888 -0.115 1.00 42.12 C ATOM 615 C LYS A 37 -10.164 -1.569 0.699 1.00 3.14 C ATOM 616 O LYS A 37 -10.166 -0.722 1.602 1.00 63.20 O ATOM 617 CB LYS A 37 -12.059 -3.208 0.444 1.00 20.41 C ATOM 618 CG LYS A 37 -13.267 -3.767 -0.345 1.00 24.04 C ATOM 619 CD LYS A 37 -13.691 -5.170 0.159 1.00 63.14 C ATOM 620 CE LYS A 37 -14.842 -5.784 -0.657 1.00 44.13 C ATOM 621 NZ LYS A 37 -15.170 -7.165 -0.213 1.00 32.34 N ATOM 0 H LYS A 37 -11.442 -2.942 -1.940 1.00 21.30 H new ATOM 0 HA LYS A 37 -12.151 -1.064 -0.018 1.00 42.12 H new ATOM 0 HB2 LYS A 37 -11.280 -3.970 0.468 1.00 20.41 H new ATOM 0 HB3 LYS A 37 -12.369 -3.036 1.475 1.00 20.41 H new ATOM 0 HG2 LYS A 37 -14.108 -3.080 -0.255 1.00 24.04 H new ATOM 0 HG3 LYS A 37 -13.014 -3.823 -1.404 1.00 24.04 H new ATOM 0 HD2 LYS A 37 -12.831 -5.838 0.121 1.00 63.14 H new ATOM 0 HD3 LYS A 37 -13.993 -5.098 1.204 1.00 63.14 H new ATOM 0 HE2 LYS A 37 -15.727 -5.154 -0.565 1.00 44.13 H new ATOM 0 HE3 LYS A 37 -14.570 -5.798 -1.712 1.00 44.13 H new ATOM 0 HZ1 LYS A 37 -15.950 -7.539 -0.790 1.00 32.34 H new ATOM 0 HZ2 LYS A 37 -14.334 -7.773 -0.325 1.00 32.34 H new ATOM 0 HZ3 LYS A 37 -15.455 -7.150 0.787 1.00 32.34 H new ATOM 635 N THR A 38 -9.071 -2.254 0.323 1.00 51.52 N ATOM 636 CA THR A 38 -7.779 -2.206 1.026 1.00 41.42 C ATOM 637 C THR A 38 -7.068 -0.880 0.700 1.00 25.14 C ATOM 638 O THR A 38 -6.591 -0.171 1.589 1.00 50.35 O ATOM 639 CB THR A 38 -6.874 -3.405 0.578 1.00 12.40 C ATOM 640 OG1 THR A 38 -7.577 -4.648 0.733 1.00 24.43 O ATOM 641 CG2 THR A 38 -5.555 -3.471 1.353 1.00 11.02 C ATOM 0 H THR A 38 -9.061 -2.867 -0.492 1.00 51.52 H new ATOM 0 HA THR A 38 -7.956 -2.276 2.099 1.00 41.42 H new ATOM 0 HB THR A 38 -6.634 -3.237 -0.472 1.00 12.40 H new ATOM 0 HG1 THR A 38 -7.030 -5.380 0.377 1.00 24.43 H new ATOM 0 HG21 THR A 38 -4.969 -4.320 1.002 1.00 11.02 H new ATOM 0 HG22 THR A 38 -4.993 -2.551 1.194 1.00 11.02 H new ATOM 0 HG23 THR A 38 -5.763 -3.589 2.416 1.00 11.02 H new ATOM 649 N PHE A 39 -7.045 -0.558 -0.607 1.00 74.52 N ATOM 650 CA PHE A 39 -6.451 0.683 -1.145 1.00 22.34 C ATOM 651 C PHE A 39 -7.191 1.949 -0.640 1.00 42.31 C ATOM 652 O PHE A 39 -6.586 3.015 -0.499 1.00 23.41 O ATOM 653 CB PHE A 39 -6.464 0.632 -2.698 1.00 65.50 C ATOM 654 CG PHE A 39 -5.701 -0.547 -3.317 1.00 3.31 C ATOM 655 CD1 PHE A 39 -4.524 -1.037 -2.744 1.00 63.22 C ATOM 656 CD2 PHE A 39 -6.163 -1.164 -4.485 1.00 41.21 C ATOM 657 CE1 PHE A 39 -3.842 -2.096 -3.310 1.00 54.32 C ATOM 658 CE2 PHE A 39 -5.478 -2.224 -5.050 1.00 31.43 C ATOM 659 CZ PHE A 39 -4.320 -2.691 -4.462 1.00 14.03 C ATOM 0 H PHE A 39 -7.443 -1.159 -1.329 1.00 74.52 H new ATOM 0 HA PHE A 39 -5.424 0.749 -0.787 1.00 22.34 H new ATOM 0 HB2 PHE A 39 -7.499 0.592 -3.036 1.00 65.50 H new ATOM 0 HB3 PHE A 39 -6.039 1.560 -3.080 1.00 65.50 H new ATOM 0 HD1 PHE A 39 -4.142 -0.580 -1.843 1.00 63.22 H new ATOM 0 HD2 PHE A 39 -7.069 -0.807 -4.952 1.00 41.21 H new ATOM 0 HE1 PHE A 39 -2.934 -2.460 -2.852 1.00 54.32 H new ATOM 0 HE2 PHE A 39 -5.850 -2.687 -5.952 1.00 31.43 H new ATOM 0 HZ PHE A 39 -3.788 -3.521 -4.902 1.00 14.03 H new ATOM 669 N ALA A 40 -8.507 1.808 -0.380 1.00 1.30 N ATOM 670 CA ALA A 40 -9.346 2.887 0.190 1.00 12.02 C ATOM 671 C ALA A 40 -8.959 3.185 1.661 1.00 71.24 C ATOM 672 O ALA A 40 -8.871 4.352 2.066 1.00 33.25 O ATOM 673 CB ALA A 40 -10.832 2.513 0.090 1.00 53.45 C ATOM 0 H ALA A 40 -9.019 0.944 -0.558 1.00 1.30 H new ATOM 0 HA ALA A 40 -9.170 3.793 -0.390 1.00 12.02 H new ATOM 0 HB1 ALA A 40 -11.438 3.314 0.512 1.00 53.45 H new ATOM 0 HB2 ALA A 40 -11.101 2.368 -0.956 1.00 53.45 H new ATOM 0 HB3 ALA A 40 -11.013 1.591 0.643 1.00 53.45 H new ATOM 679 N TYR A 41 -8.723 2.113 2.448 1.00 55.11 N ATOM 680 CA TYR A 41 -8.237 2.233 3.845 1.00 52.31 C ATOM 681 C TYR A 41 -6.856 2.931 3.881 1.00 22.12 C ATOM 682 O TYR A 41 -6.689 3.956 4.536 1.00 3.00 O ATOM 683 CB TYR A 41 -8.146 0.833 4.520 1.00 62.43 C ATOM 684 CG TYR A 41 -7.521 0.860 5.934 1.00 22.42 C ATOM 685 CD1 TYR A 41 -8.209 1.419 7.017 1.00 21.42 C ATOM 686 CD2 TYR A 41 -6.243 0.345 6.173 1.00 51.32 C ATOM 687 CE1 TYR A 41 -7.643 1.462 8.276 1.00 25.42 C ATOM 688 CE2 TYR A 41 -5.678 0.382 7.430 1.00 12.24 C ATOM 689 CZ TYR A 41 -6.383 0.942 8.479 1.00 11.31 C ATOM 690 OH TYR A 41 -5.822 0.987 9.739 1.00 33.20 O ATOM 0 H TYR A 41 -8.861 1.150 2.140 1.00 55.11 H new ATOM 0 HA TYR A 41 -8.952 2.840 4.401 1.00 52.31 H new ATOM 0 HB2 TYR A 41 -9.147 0.405 4.584 1.00 62.43 H new ATOM 0 HB3 TYR A 41 -7.556 0.172 3.885 1.00 62.43 H new ATOM 0 HD1 TYR A 41 -9.199 1.823 6.866 1.00 21.42 H new ATOM 0 HD2 TYR A 41 -5.687 -0.091 5.356 1.00 51.32 H new ATOM 0 HE1 TYR A 41 -8.186 1.902 9.099 1.00 25.42 H new ATOM 0 HE2 TYR A 41 -4.691 -0.024 7.594 1.00 12.24 H new ATOM 0 HH TYR A 41 -4.931 0.579 9.715 1.00 33.20 H new ATOM 700 N LEU A 42 -5.902 2.355 3.133 1.00 4.25 N ATOM 701 CA LEU A 42 -4.500 2.830 3.049 1.00 30.13 C ATOM 702 C LEU A 42 -4.378 4.268 2.486 1.00 30.13 C ATOM 703 O LEU A 42 -3.398 4.964 2.767 1.00 23.22 O ATOM 704 CB LEU A 42 -3.698 1.829 2.185 1.00 23.44 C ATOM 705 CG LEU A 42 -3.522 0.404 2.800 1.00 4.02 C ATOM 706 CD1 LEU A 42 -3.018 -0.620 1.752 1.00 24.33 C ATOM 707 CD2 LEU A 42 -2.585 0.459 4.023 1.00 60.43 C ATOM 0 H LEU A 42 -6.080 1.532 2.558 1.00 4.25 H new ATOM 0 HA LEU A 42 -4.093 2.876 4.059 1.00 30.13 H new ATOM 0 HB2 LEU A 42 -4.193 1.731 1.219 1.00 23.44 H new ATOM 0 HB3 LEU A 42 -2.710 2.249 1.995 1.00 23.44 H new ATOM 0 HG LEU A 42 -4.502 0.061 3.131 1.00 4.02 H new ATOM 0 HD11 LEU A 42 -2.909 -1.598 2.222 1.00 24.33 H new ATOM 0 HD12 LEU A 42 -3.736 -0.688 0.935 1.00 24.33 H new ATOM 0 HD13 LEU A 42 -2.053 -0.296 1.361 1.00 24.33 H new ATOM 0 HD21 LEU A 42 -2.472 -0.542 4.440 1.00 60.43 H new ATOM 0 HD22 LEU A 42 -1.609 0.837 3.717 1.00 60.43 H new ATOM 0 HD23 LEU A 42 -3.010 1.121 4.777 1.00 60.43 H new ATOM 719 N ALA A 43 -5.368 4.696 1.682 1.00 1.11 N ATOM 720 CA ALA A 43 -5.462 6.089 1.193 1.00 1.13 C ATOM 721 C ALA A 43 -5.663 7.082 2.364 1.00 21.03 C ATOM 722 O ALA A 43 -4.865 8.000 2.566 1.00 55.02 O ATOM 723 CB ALA A 43 -6.606 6.216 0.176 1.00 41.52 C ATOM 0 H ALA A 43 -6.122 4.093 1.353 1.00 1.11 H new ATOM 0 HA ALA A 43 -4.523 6.341 0.701 1.00 1.13 H new ATOM 0 HB1 ALA A 43 -6.666 7.245 -0.177 1.00 41.52 H new ATOM 0 HB2 ALA A 43 -6.417 5.553 -0.668 1.00 41.52 H new ATOM 0 HB3 ALA A 43 -7.547 5.940 0.651 1.00 41.52 H new ATOM 729 N ALA A 44 -6.721 6.850 3.158 1.00 40.30 N ATOM 730 CA ALA A 44 -7.070 7.718 4.308 1.00 53.34 C ATOM 731 C ALA A 44 -6.071 7.559 5.489 1.00 62.41 C ATOM 732 O ALA A 44 -5.822 8.509 6.240 1.00 1.41 O ATOM 733 CB ALA A 44 -8.503 7.407 4.773 1.00 21.12 C ATOM 0 H ALA A 44 -7.357 6.064 3.027 1.00 40.30 H new ATOM 0 HA ALA A 44 -7.008 8.754 3.975 1.00 53.34 H new ATOM 0 HB1 ALA A 44 -8.758 8.046 5.618 1.00 21.12 H new ATOM 0 HB2 ALA A 44 -9.199 7.592 3.955 1.00 21.12 H new ATOM 0 HB3 ALA A 44 -8.569 6.362 5.075 1.00 21.12 H new ATOM 739 N LYS A 45 -5.503 6.346 5.622 1.00 75.12 N ATOM 740 CA LYS A 45 -4.589 5.977 6.726 1.00 31.31 C ATOM 741 C LYS A 45 -3.203 6.635 6.530 1.00 70.14 C ATOM 742 O LYS A 45 -2.692 7.319 7.424 1.00 41.34 O ATOM 743 CB LYS A 45 -4.483 4.410 6.808 1.00 1.15 C ATOM 744 CG LYS A 45 -3.801 3.819 8.079 1.00 30.45 C ATOM 745 CD LYS A 45 -2.252 3.843 8.040 1.00 41.12 C ATOM 746 CE LYS A 45 -1.602 3.378 9.352 1.00 60.23 C ATOM 747 NZ LYS A 45 -1.961 4.259 10.492 1.00 34.30 N ATOM 0 H LYS A 45 -5.665 5.586 4.962 1.00 75.12 H new ATOM 0 HA LYS A 45 -4.987 6.347 7.671 1.00 31.31 H new ATOM 0 HB2 LYS A 45 -5.489 3.997 6.739 1.00 1.15 H new ATOM 0 HB3 LYS A 45 -3.934 4.060 5.934 1.00 1.15 H new ATOM 0 HG2 LYS A 45 -4.140 4.377 8.952 1.00 30.45 H new ATOM 0 HG3 LYS A 45 -4.134 2.789 8.210 1.00 30.45 H new ATOM 0 HD2 LYS A 45 -1.906 3.206 7.226 1.00 41.12 H new ATOM 0 HD3 LYS A 45 -1.917 4.856 7.816 1.00 41.12 H new ATOM 0 HE2 LYS A 45 -1.915 2.357 9.570 1.00 60.23 H new ATOM 0 HE3 LYS A 45 -0.519 3.361 9.234 1.00 60.23 H new ATOM 0 HZ1 LYS A 45 -1.363 4.028 11.311 1.00 34.30 H new ATOM 0 HZ2 LYS A 45 -1.812 5.253 10.223 1.00 34.30 H new ATOM 0 HZ3 LYS A 45 -2.960 4.114 10.741 1.00 34.30 H new ATOM 761 N LEU A 46 -2.606 6.414 5.347 1.00 71.53 N ATOM 762 CA LEU A 46 -1.236 6.890 5.024 1.00 12.04 C ATOM 763 C LEU A 46 -1.222 8.337 4.466 1.00 50.20 C ATOM 764 O LEU A 46 -0.150 8.838 4.094 1.00 21.11 O ATOM 765 CB LEU A 46 -0.588 5.918 4.007 1.00 30.01 C ATOM 766 CG LEU A 46 -0.436 4.432 4.465 1.00 50.44 C ATOM 767 CD1 LEU A 46 0.119 3.560 3.324 1.00 22.01 C ATOM 768 CD2 LEU A 46 0.447 4.324 5.733 1.00 1.40 C ATOM 0 H LEU A 46 -3.052 5.903 4.585 1.00 71.53 H new ATOM 0 HA LEU A 46 -0.662 6.907 5.951 1.00 12.04 H new ATOM 0 HB2 LEU A 46 -1.182 5.935 3.093 1.00 30.01 H new ATOM 0 HB3 LEU A 46 0.401 6.300 3.752 1.00 30.01 H new ATOM 0 HG LEU A 46 -1.427 4.057 4.721 1.00 50.44 H new ATOM 0 HD11 LEU A 46 0.216 2.530 3.667 1.00 22.01 H new ATOM 0 HD12 LEU A 46 -0.562 3.597 2.474 1.00 22.01 H new ATOM 0 HD13 LEU A 46 1.097 3.935 3.022 1.00 22.01 H new ATOM 0 HD21 LEU A 46 0.534 3.278 6.028 1.00 1.40 H new ATOM 0 HD22 LEU A 46 1.438 4.725 5.521 1.00 1.40 H new ATOM 0 HD23 LEU A 46 -0.009 4.892 6.544 1.00 1.40 H new ATOM 780 N ASP A 47 -2.413 8.990 4.406 1.00 14.33 N ATOM 781 CA ASP A 47 -2.601 10.343 3.808 1.00 14.13 C ATOM 782 C ASP A 47 -2.204 10.338 2.297 1.00 25.34 C ATOM 783 O ASP A 47 -1.689 11.318 1.744 1.00 31.41 O ATOM 784 CB ASP A 47 -1.835 11.416 4.646 1.00 61.34 C ATOM 785 CG ASP A 47 -2.134 12.875 4.241 1.00 44.03 C ATOM 786 OD1 ASP A 47 -3.311 13.292 4.325 1.00 52.41 O ATOM 787 OD2 ASP A 47 -1.198 13.611 3.851 1.00 4.34 O ATOM 0 H ASP A 47 -3.277 8.591 4.773 1.00 14.33 H new ATOM 0 HA ASP A 47 -3.656 10.614 3.844 1.00 14.13 H new ATOM 0 HB2 ASP A 47 -2.087 11.285 5.698 1.00 61.34 H new ATOM 0 HB3 ASP A 47 -0.764 11.237 4.550 1.00 61.34 H new ATOM 792 N LYS A 48 -2.470 9.197 1.645 1.00 1.41 N ATOM 793 CA LYS A 48 -2.188 8.981 0.211 1.00 64.12 C ATOM 794 C LYS A 48 -3.490 8.978 -0.623 1.00 10.23 C ATOM 795 O LYS A 48 -4.586 9.211 -0.109 1.00 44.03 O ATOM 796 CB LYS A 48 -1.430 7.636 0.018 1.00 0.22 C ATOM 797 CG LYS A 48 -0.090 7.531 0.772 1.00 32.52 C ATOM 798 CD LYS A 48 0.917 8.639 0.384 1.00 32.33 C ATOM 799 CE LYS A 48 2.273 8.471 1.084 1.00 41.24 C ATOM 800 NZ LYS A 48 2.171 8.499 2.566 1.00 30.30 N ATOM 0 H LYS A 48 -2.891 8.387 2.100 1.00 1.41 H new ATOM 0 HA LYS A 48 -1.565 9.803 -0.140 1.00 64.12 H new ATOM 0 HB2 LYS A 48 -2.077 6.821 0.343 1.00 0.22 H new ATOM 0 HB3 LYS A 48 -1.244 7.490 -1.046 1.00 0.22 H new ATOM 0 HG2 LYS A 48 -0.279 7.581 1.844 1.00 32.52 H new ATOM 0 HG3 LYS A 48 0.357 6.557 0.572 1.00 32.52 H new ATOM 0 HD2 LYS A 48 1.065 8.629 -0.696 1.00 32.33 H new ATOM 0 HD3 LYS A 48 0.498 9.612 0.639 1.00 32.33 H new ATOM 0 HE2 LYS A 48 2.721 7.527 0.774 1.00 41.24 H new ATOM 0 HE3 LYS A 48 2.945 9.265 0.757 1.00 41.24 H new ATOM 0 HZ1 LYS A 48 2.889 9.145 2.951 1.00 30.30 H new ATOM 0 HZ2 LYS A 48 1.224 8.829 2.843 1.00 30.30 H new ATOM 0 HZ3 LYS A 48 2.328 7.542 2.943 1.00 30.30 H new ATOM 814 N ASN A 49 -3.340 8.744 -1.933 1.00 53.22 N ATOM 815 CA ASN A 49 -4.472 8.542 -2.864 1.00 30.15 C ATOM 816 C ASN A 49 -4.565 7.032 -3.221 1.00 44.52 C ATOM 817 O ASN A 49 -3.526 6.371 -3.254 1.00 72.32 O ATOM 818 CB ASN A 49 -4.268 9.385 -4.155 1.00 50.43 C ATOM 819 CG ASN A 49 -4.212 10.909 -3.952 1.00 35.23 C ATOM 820 OD1 ASN A 49 -3.506 11.386 -2.941 1.00 12.32 O flip ATOM 821 ND2 ASN A 49 -4.745 11.665 -4.755 1.00 2.12 N flip ATOM 0 H ASN A 49 -2.427 8.688 -2.385 1.00 53.22 H new ATOM 0 HA ASN A 49 -5.397 8.866 -2.388 1.00 30.15 H new ATOM 0 HB2 ASN A 49 -3.342 9.066 -4.633 1.00 50.43 H new ATOM 0 HB3 ASN A 49 -5.079 9.158 -4.847 1.00 50.43 H new ATOM 0 HD21 ASN A 49 -5.287 11.285 -5.531 1.00 2.12 H new ATOM 0 HD22 ASN A 49 -4.647 12.675 -4.648 1.00 2.12 H new ATOM 828 N PRO A 50 -5.795 6.456 -3.489 1.00 34.11 N ATOM 829 CA PRO A 50 -5.950 5.014 -3.864 1.00 74.43 C ATOM 830 C PRO A 50 -5.067 4.565 -5.067 1.00 24.23 C ATOM 831 O PRO A 50 -4.571 3.433 -5.090 1.00 52.45 O ATOM 832 CB PRO A 50 -7.461 4.895 -4.193 1.00 3.40 C ATOM 833 CG PRO A 50 -8.104 5.986 -3.393 1.00 52.05 C ATOM 834 CD PRO A 50 -7.118 7.135 -3.408 1.00 70.23 C ATOM 0 HA PRO A 50 -5.617 4.359 -3.059 1.00 74.43 H new ATOM 0 HB2 PRO A 50 -7.647 5.022 -5.260 1.00 3.40 H new ATOM 0 HB3 PRO A 50 -7.852 3.916 -3.916 1.00 3.40 H new ATOM 0 HG2 PRO A 50 -9.058 6.282 -3.829 1.00 52.05 H new ATOM 0 HG3 PRO A 50 -8.308 5.657 -2.374 1.00 52.05 H new ATOM 0 HD2 PRO A 50 -7.283 7.795 -4.260 1.00 70.23 H new ATOM 0 HD3 PRO A 50 -7.201 7.747 -2.510 1.00 70.23 H new ATOM 842 N ASN A 51 -4.861 5.472 -6.053 1.00 43.23 N ATOM 843 CA ASN A 51 -3.951 5.216 -7.202 1.00 45.31 C ATOM 844 C ASN A 51 -2.468 5.152 -6.743 1.00 32.32 C ATOM 845 O ASN A 51 -1.739 4.243 -7.142 1.00 63.10 O ATOM 846 CB ASN A 51 -4.129 6.279 -8.314 1.00 43.33 C ATOM 847 CG ASN A 51 -5.515 6.230 -8.967 1.00 72.22 C ATOM 848 OD1 ASN A 51 -6.424 6.956 -8.595 1.00 64.22 O ATOM 849 ND2 ASN A 51 -5.699 5.354 -9.932 1.00 52.41 N ATOM 0 H ASN A 51 -5.311 6.387 -6.078 1.00 43.23 H new ATOM 0 HA ASN A 51 -4.222 4.245 -7.617 1.00 45.31 H new ATOM 0 HB2 ASN A 51 -3.966 7.271 -7.892 1.00 43.33 H new ATOM 0 HB3 ASN A 51 -3.367 6.129 -9.079 1.00 43.33 H new ATOM 0 HD21 ASN A 51 -6.611 5.274 -10.381 1.00 52.41 H new ATOM 0 HD22 ASN A 51 -4.929 4.755 -10.231 1.00 52.41 H new ATOM 856 N GLN A 52 -2.049 6.107 -5.879 1.00 54.22 N ATOM 857 CA GLN A 52 -0.677 6.126 -5.289 1.00 32.52 C ATOM 858 C GLN A 52 -0.375 4.814 -4.515 1.00 22.21 C ATOM 859 O GLN A 52 0.701 4.220 -4.664 1.00 23.20 O ATOM 860 CB GLN A 52 -0.501 7.337 -4.324 1.00 21.03 C ATOM 861 CG GLN A 52 -0.666 8.726 -4.977 1.00 52.53 C ATOM 862 CD GLN A 52 -0.478 9.896 -3.995 1.00 44.30 C ATOM 863 OE1 GLN A 52 -0.752 9.776 -2.809 1.00 24.32 O ATOM 864 NE2 GLN A 52 -0.023 11.035 -4.480 1.00 21.03 N ATOM 0 H GLN A 52 -2.639 6.879 -5.571 1.00 54.22 H new ATOM 0 HA GLN A 52 0.024 6.218 -6.118 1.00 32.52 H new ATOM 0 HB2 GLN A 52 -1.226 7.245 -3.515 1.00 21.03 H new ATOM 0 HB3 GLN A 52 0.490 7.281 -3.873 1.00 21.03 H new ATOM 0 HG2 GLN A 52 0.055 8.824 -5.788 1.00 52.53 H new ATOM 0 HG3 GLN A 52 -1.658 8.793 -5.423 1.00 52.53 H new ATOM 0 HE21 GLN A 52 0.200 11.114 -5.472 1.00 21.03 H new ATOM 0 HE22 GLN A 52 0.106 11.837 -3.863 1.00 21.03 H new ATOM 873 N VAL A 53 -1.355 4.383 -3.697 1.00 54.04 N ATOM 874 CA VAL A 53 -1.258 3.160 -2.875 1.00 25.21 C ATOM 875 C VAL A 53 -1.142 1.890 -3.753 1.00 43.13 C ATOM 876 O VAL A 53 -0.247 1.073 -3.541 1.00 71.12 O ATOM 877 CB VAL A 53 -2.505 3.012 -1.921 1.00 41.12 C ATOM 878 CG1 VAL A 53 -2.469 1.673 -1.145 1.00 63.41 C ATOM 879 CG2 VAL A 53 -2.609 4.209 -0.943 1.00 11.44 C ATOM 0 H VAL A 53 -2.241 4.876 -3.587 1.00 54.04 H new ATOM 0 HA VAL A 53 -0.354 3.259 -2.275 1.00 25.21 H new ATOM 0 HB VAL A 53 -3.395 3.010 -2.550 1.00 41.12 H new ATOM 0 HG11 VAL A 53 -3.343 1.604 -0.497 1.00 63.41 H new ATOM 0 HG12 VAL A 53 -2.475 0.843 -1.851 1.00 63.41 H new ATOM 0 HG13 VAL A 53 -1.564 1.628 -0.539 1.00 63.41 H new ATOM 0 HG21 VAL A 53 -3.478 4.078 -0.299 1.00 11.44 H new ATOM 0 HG22 VAL A 53 -1.708 4.258 -0.331 1.00 11.44 H new ATOM 0 HG23 VAL A 53 -2.714 5.134 -1.510 1.00 11.44 H new ATOM 889 N SER A 54 -2.061 1.747 -4.730 1.00 52.21 N ATOM 890 CA SER A 54 -2.137 0.547 -5.608 1.00 11.33 C ATOM 891 C SER A 54 -0.845 0.341 -6.428 1.00 35.42 C ATOM 892 O SER A 54 -0.346 -0.776 -6.533 1.00 44.41 O ATOM 893 CB SER A 54 -3.353 0.638 -6.559 1.00 45.32 C ATOM 894 OG SER A 54 -3.251 1.749 -7.439 1.00 54.13 O ATOM 0 H SER A 54 -2.769 2.451 -4.937 1.00 52.21 H new ATOM 0 HA SER A 54 -2.257 -0.315 -4.952 1.00 11.33 H new ATOM 0 HB2 SER A 54 -3.430 -0.281 -7.140 1.00 45.32 H new ATOM 0 HB3 SER A 54 -4.268 0.721 -5.973 1.00 45.32 H new ATOM 0 HG SER A 54 -2.716 2.453 -7.016 1.00 54.13 H new ATOM 900 N GLU A 55 -0.306 1.438 -6.989 1.00 4.02 N ATOM 901 CA GLU A 55 0.950 1.412 -7.777 1.00 63.34 C ATOM 902 C GLU A 55 2.178 1.071 -6.895 1.00 64.31 C ATOM 903 O GLU A 55 3.005 0.242 -7.279 1.00 52.12 O ATOM 904 CB GLU A 55 1.138 2.765 -8.517 1.00 71.44 C ATOM 905 CG GLU A 55 0.042 3.047 -9.571 1.00 64.03 C ATOM 906 CD GLU A 55 0.200 4.394 -10.293 1.00 53.24 C ATOM 907 OE1 GLU A 55 1.028 4.485 -11.230 1.00 24.15 O ATOM 908 OE2 GLU A 55 -0.510 5.365 -9.942 1.00 33.52 O ATOM 0 H GLU A 55 -0.723 2.366 -6.912 1.00 4.02 H new ATOM 0 HA GLU A 55 0.871 0.617 -8.519 1.00 63.34 H new ATOM 0 HB2 GLU A 55 1.144 3.573 -7.785 1.00 71.44 H new ATOM 0 HB3 GLU A 55 2.112 2.771 -9.006 1.00 71.44 H new ATOM 0 HG2 GLU A 55 0.050 2.247 -10.311 1.00 64.03 H new ATOM 0 HG3 GLU A 55 -0.932 3.020 -9.083 1.00 64.03 H new ATOM 915 N ARG A 56 2.257 1.686 -5.694 1.00 54.23 N ATOM 916 CA ARG A 56 3.346 1.420 -4.713 1.00 32.41 C ATOM 917 C ARG A 56 3.324 -0.053 -4.229 1.00 2.51 C ATOM 918 O ARG A 56 4.372 -0.677 -4.056 1.00 61.54 O ATOM 919 CB ARG A 56 3.215 2.369 -3.497 1.00 74.23 C ATOM 920 CG ARG A 56 4.359 2.255 -2.464 1.00 65.24 C ATOM 921 CD ARG A 56 5.726 2.698 -3.030 1.00 23.51 C ATOM 922 NE ARG A 56 6.773 2.624 -2.003 1.00 25.33 N ATOM 923 CZ ARG A 56 7.963 3.183 -2.059 1.00 32.34 C ATOM 924 NH1 ARG A 56 8.341 3.892 -3.078 1.00 65.24 N ATOM 925 NH2 ARG A 56 8.766 3.030 -1.066 1.00 60.11 N ATOM 0 H ARG A 56 1.577 2.376 -5.374 1.00 54.23 H new ATOM 0 HA ARG A 56 4.296 1.601 -5.216 1.00 32.41 H new ATOM 0 HB2 ARG A 56 3.171 3.396 -3.858 1.00 74.23 H new ATOM 0 HB3 ARG A 56 2.269 2.166 -2.995 1.00 74.23 H new ATOM 0 HG2 ARG A 56 4.117 2.864 -1.593 1.00 65.24 H new ATOM 0 HG3 ARG A 56 4.431 1.223 -2.121 1.00 65.24 H new ATOM 0 HD2 ARG A 56 5.996 2.064 -3.875 1.00 23.51 H new ATOM 0 HD3 ARG A 56 5.654 3.718 -3.407 1.00 23.51 H new ATOM 0 HE ARG A 56 6.557 2.086 -1.164 1.00 25.33 H new ATOM 0 HH11 ARG A 56 7.709 4.029 -3.866 1.00 65.24 H new ATOM 0 HH12 ARG A 56 9.270 4.312 -3.090 1.00 65.24 H new ATOM 0 HH21 ARG A 56 8.476 2.484 -0.255 1.00 60.11 H new ATOM 0 HH22 ARG A 56 9.693 3.455 -1.090 1.00 60.11 H new ATOM 939 N PHE A 57 2.101 -0.569 -4.010 1.00 74.42 N ATOM 940 CA PHE A 57 1.833 -1.992 -3.703 1.00 13.22 C ATOM 941 C PHE A 57 2.488 -2.919 -4.752 1.00 70.02 C ATOM 942 O PHE A 57 3.162 -3.894 -4.403 1.00 15.14 O ATOM 943 CB PHE A 57 0.281 -2.227 -3.626 1.00 42.12 C ATOM 944 CG PHE A 57 -0.198 -3.643 -3.978 1.00 44.41 C ATOM 945 CD1 PHE A 57 0.112 -4.729 -3.166 1.00 2.20 C ATOM 946 CD2 PHE A 57 -0.943 -3.884 -5.136 1.00 12.13 C ATOM 947 CE1 PHE A 57 -0.299 -6.003 -3.496 1.00 32.33 C ATOM 948 CE2 PHE A 57 -1.356 -5.157 -5.465 1.00 63.13 C ATOM 949 CZ PHE A 57 -1.031 -6.217 -4.644 1.00 52.33 C ATOM 0 H PHE A 57 1.254 -0.001 -4.041 1.00 74.42 H new ATOM 0 HA PHE A 57 2.275 -2.237 -2.737 1.00 13.22 H new ATOM 0 HB2 PHE A 57 -0.054 -1.991 -2.616 1.00 42.12 H new ATOM 0 HB3 PHE A 57 -0.208 -1.521 -4.297 1.00 42.12 H new ATOM 0 HD1 PHE A 57 0.683 -4.572 -2.263 1.00 2.20 H new ATOM 0 HD2 PHE A 57 -1.199 -3.059 -5.784 1.00 12.13 H new ATOM 0 HE1 PHE A 57 -0.047 -6.834 -2.854 1.00 32.33 H new ATOM 0 HE2 PHE A 57 -1.932 -5.324 -6.363 1.00 63.13 H new ATOM 0 HZ PHE A 57 -1.351 -7.216 -4.901 1.00 52.33 H new ATOM 959 N GLN A 58 2.273 -2.595 -6.032 1.00 71.42 N ATOM 960 CA GLN A 58 2.811 -3.380 -7.154 1.00 51.15 C ATOM 961 C GLN A 58 4.353 -3.299 -7.215 1.00 13.24 C ATOM 962 O GLN A 58 5.009 -4.284 -7.522 1.00 3.21 O ATOM 963 CB GLN A 58 2.161 -2.921 -8.481 1.00 35.40 C ATOM 964 CG GLN A 58 0.628 -3.064 -8.488 1.00 3.45 C ATOM 965 CD GLN A 58 -0.020 -2.663 -9.817 1.00 74.12 C ATOM 966 OE1 GLN A 58 -0.382 -1.504 -10.026 1.00 3.11 O ATOM 967 NE2 GLN A 58 -0.159 -3.607 -10.732 1.00 2.13 N ATOM 0 H GLN A 58 1.724 -1.785 -6.321 1.00 71.42 H new ATOM 0 HA GLN A 58 2.559 -4.428 -6.994 1.00 51.15 H new ATOM 0 HB2 GLN A 58 2.423 -1.879 -8.665 1.00 35.40 H new ATOM 0 HB3 GLN A 58 2.577 -3.504 -9.303 1.00 35.40 H new ATOM 0 HG2 GLN A 58 0.367 -4.098 -8.264 1.00 3.45 H new ATOM 0 HG3 GLN A 58 0.211 -2.450 -7.690 1.00 3.45 H new ATOM 0 HE21 GLN A 58 0.149 -4.559 -10.534 1.00 2.13 H new ATOM 0 HE22 GLN A 58 -0.574 -3.383 -11.636 1.00 2.13 H new ATOM 976 N GLN A 59 4.921 -2.139 -6.849 1.00 43.21 N ATOM 977 CA GLN A 59 6.394 -1.946 -6.819 1.00 3.35 C ATOM 978 C GLN A 59 7.028 -2.767 -5.666 1.00 30.25 C ATOM 979 O GLN A 59 8.144 -3.277 -5.791 1.00 70.34 O ATOM 980 CB GLN A 59 6.747 -0.437 -6.704 1.00 10.22 C ATOM 981 CG GLN A 59 6.154 0.468 -7.817 1.00 52.01 C ATOM 982 CD GLN A 59 6.635 0.178 -9.256 1.00 33.10 C ATOM 983 OE1 GLN A 59 6.994 -0.936 -9.624 1.00 72.14 O ATOM 984 NE2 GLN A 59 6.619 1.193 -10.096 1.00 61.02 N ATOM 0 H GLN A 59 4.389 -1.315 -6.568 1.00 43.21 H new ATOM 0 HA GLN A 59 6.812 -2.313 -7.757 1.00 3.35 H new ATOM 0 HB2 GLN A 59 6.399 -0.072 -5.738 1.00 10.22 H new ATOM 0 HB3 GLN A 59 7.832 -0.333 -6.713 1.00 10.22 H new ATOM 0 HG2 GLN A 59 5.068 0.375 -7.793 1.00 52.01 H new ATOM 0 HG3 GLN A 59 6.390 1.505 -7.578 1.00 52.01 H new ATOM 0 HE21 GLN A 59 6.318 2.114 -9.777 1.00 61.02 H new ATOM 0 HE22 GLN A 59 6.907 1.058 -11.065 1.00 61.02 H new ATOM 993 N LEU A 60 6.274 -2.899 -4.560 1.00 3.43 N ATOM 994 CA LEU A 60 6.607 -3.798 -3.432 1.00 33.53 C ATOM 995 C LEU A 60 6.633 -5.282 -3.882 1.00 21.33 C ATOM 996 O LEU A 60 7.530 -6.039 -3.490 1.00 73.12 O ATOM 997 CB LEU A 60 5.581 -3.585 -2.282 1.00 31.20 C ATOM 998 CG LEU A 60 5.806 -2.314 -1.398 1.00 22.22 C ATOM 999 CD1 LEU A 60 4.556 -1.975 -0.548 1.00 44.13 C ATOM 1000 CD2 LEU A 60 7.052 -2.496 -0.494 1.00 74.21 C ATOM 0 H LEU A 60 5.407 -2.381 -4.419 1.00 3.43 H new ATOM 0 HA LEU A 60 7.606 -3.553 -3.072 1.00 33.53 H new ATOM 0 HB2 LEU A 60 4.583 -3.531 -2.716 1.00 31.20 H new ATOM 0 HB3 LEU A 60 5.600 -4.462 -1.636 1.00 31.20 H new ATOM 0 HG LEU A 60 5.980 -1.473 -2.069 1.00 22.22 H new ATOM 0 HD11 LEU A 60 4.754 -1.086 0.051 1.00 44.13 H new ATOM 0 HD12 LEU A 60 3.708 -1.787 -1.207 1.00 44.13 H new ATOM 0 HD13 LEU A 60 4.326 -2.813 0.110 1.00 44.13 H new ATOM 0 HD21 LEU A 60 7.194 -1.603 0.114 1.00 74.21 H new ATOM 0 HD22 LEU A 60 6.907 -3.359 0.156 1.00 74.21 H new ATOM 0 HD23 LEU A 60 7.933 -2.655 -1.116 1.00 74.21 H new ATOM 1012 N MET A 61 5.647 -5.676 -4.717 1.00 13.44 N ATOM 1013 CA MET A 61 5.584 -7.032 -5.328 1.00 74.40 C ATOM 1014 C MET A 61 6.838 -7.307 -6.211 1.00 4.30 C ATOM 1015 O MET A 61 7.401 -8.410 -6.194 1.00 61.05 O ATOM 1016 CB MET A 61 4.294 -7.179 -6.182 1.00 21.24 C ATOM 1017 CG MET A 61 2.955 -7.021 -5.429 1.00 50.10 C ATOM 1018 SD MET A 61 2.608 -8.365 -4.259 1.00 35.40 S ATOM 1019 CE MET A 61 3.229 -7.729 -2.698 1.00 12.55 C ATOM 0 H MET A 61 4.873 -5.070 -4.989 1.00 13.44 H new ATOM 0 HA MET A 61 5.565 -7.764 -4.521 1.00 74.40 H new ATOM 0 HB2 MET A 61 4.327 -6.439 -6.982 1.00 21.24 H new ATOM 0 HB3 MET A 61 4.307 -8.161 -6.655 1.00 21.24 H new ATOM 0 HG2 MET A 61 2.963 -6.074 -4.888 1.00 50.10 H new ATOM 0 HG3 MET A 61 2.145 -6.967 -6.156 1.00 50.10 H new ATOM 0 HE1 MET A 61 3.567 -8.558 -2.076 1.00 12.55 H new ATOM 0 HE2 MET A 61 4.063 -7.053 -2.887 1.00 12.55 H new ATOM 0 HE3 MET A 61 2.434 -7.190 -2.183 1.00 12.55 H new