USER MOD reduce.3.24.130724 H: found=0, std=0, add=580, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 578 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 40 HIS :FLIP no HD1:sc= -2.11! C(o=-6.3!,f=-5!) USER MOD Set 1.2: A 75 THR OG1 : rot -160:sc= -2.9! USER MOD Single : A 21 SER OG : rot -140:sc= -0.91 USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot 170:sc=-0.00908 USER MOD Single : A 28 ASN : amide:sc= -0.0555 X(o=-0.056,f=-0.3) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= -1.45 USER MOD Single : A 45 MET CE :methyl 149:sc= -0.185 (180deg=-1.55) USER MOD Single : A 47 LYS NZ :NH3+ -164:sc= -0.938 (180deg=-1.32) USER MOD Single : A 51 LYS NZ :NH3+ 159:sc= -1.62 (180deg=-2.2) USER MOD Single : A 61 HIS : no HE2:sc= -11.1! C(o=-11!,f=-12!) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 158:sc= -0.0174 (180deg=-0.255) USER MOD Single : A 70 THR OG1 : rot 32:sc= 1.21 USER MOD Single : A 74 LYS NZ :NH3+ 147:sc= -0.0828 (180deg=-0.513) USER MOD Single : A 76 HIS : no HD1:sc= -0.469 K(o=-0.47,f=-1.3) USER MOD Single : A 78 THR OG1 : rot 180:sc= -2.08 USER MOD Single : A 81 LYS NZ :NH3+ -115:sc= 0.131 (180deg=-0.278) USER MOD Single : A 82 TYR OH : rot 180:sc= 0 USER MOD Single : A 85 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 89 LYS NZ :NH3+ 156:sc= -0.984 (180deg=-1.71) USER MOD Single : A 91 GLN :FLIP amide:sc= -2.56! C(o=-6.8!,f=-2.6!) USER MOD Single : A 93 THR OG1 : rot 180:sc= -0.433 USER MOD ----------------------------------------------------------------- ATOM 234 N TRP A 18 9.992 0.387 2.544 1.00 0.00 N ATOM 235 CA TRP A 18 9.179 0.373 3.797 1.00 0.00 C ATOM 236 C TRP A 18 7.972 -0.552 3.621 1.00 0.00 C ATOM 237 O TRP A 18 7.914 -1.339 2.697 1.00 0.00 O ATOM 238 CB TRP A 18 8.702 1.804 4.103 1.00 0.00 C ATOM 239 CG TRP A 18 8.404 2.544 2.829 1.00 0.00 C ATOM 240 CD1 TRP A 18 9.139 3.575 2.351 1.00 0.00 C ATOM 241 CD2 TRP A 18 7.315 2.347 1.872 1.00 0.00 C ATOM 242 NE1 TRP A 18 8.574 4.021 1.168 1.00 0.00 N ATOM 243 CE2 TRP A 18 7.454 3.302 0.837 1.00 0.00 C ATOM 244 CE3 TRP A 18 6.233 1.449 1.791 1.00 0.00 C ATOM 245 CZ2 TRP A 18 6.559 3.368 -0.223 1.00 0.00 C ATOM 246 CZ3 TRP A 18 5.339 1.514 0.714 1.00 0.00 C ATOM 247 CH2 TRP A 18 5.501 2.471 -0.283 1.00 0.00 C ATOM 0 HA TRP A 18 9.786 0.006 4.624 1.00 0.00 H new ATOM 0 HB2 TRP A 18 7.810 1.770 4.728 1.00 0.00 H new ATOM 0 HB3 TRP A 18 9.467 2.336 4.669 1.00 0.00 H new ATOM 0 HD1 TRP A 18 10.023 3.984 2.817 1.00 0.00 H new ATOM 0 HE1 TRP A 18 8.945 4.790 0.611 1.00 0.00 H new ATOM 0 HE3 TRP A 18 6.092 0.707 2.563 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 6.685 4.112 -0.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 4.517 0.815 0.657 1.00 0.00 H new ATOM 0 HH2 TRP A 18 4.802 2.516 -1.105 1.00 0.00 H new ATOM 258 N GLU A 19 6.983 -0.435 4.487 1.00 0.00 N ATOM 259 CA GLU A 19 5.759 -1.258 4.372 1.00 0.00 C ATOM 260 C GLU A 19 4.563 -0.324 4.429 1.00 0.00 C ATOM 261 O GLU A 19 4.694 0.879 4.500 1.00 0.00 O ATOM 262 CB GLU A 19 5.661 -2.279 5.511 1.00 0.00 C ATOM 263 CG GLU A 19 5.562 -1.570 6.867 1.00 0.00 C ATOM 264 CD GLU A 19 6.813 -0.723 7.108 1.00 0.00 C ATOM 265 OE1 GLU A 19 7.895 -1.205 6.817 1.00 0.00 O ATOM 266 OE2 GLU A 19 6.668 0.393 7.578 1.00 0.00 O ATOM 0 H GLU A 19 6.987 0.211 5.276 1.00 0.00 H new ATOM 0 HA GLU A 19 5.785 -1.811 3.433 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.788 -2.914 5.363 1.00 0.00 H new ATOM 0 HB3 GLU A 19 6.535 -2.930 5.498 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.675 -0.938 6.892 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.452 -2.305 7.664 1.00 0.00 H new ATOM 273 N LEU A 20 3.412 -0.896 4.390 1.00 0.00 N ATOM 274 CA LEU A 20 2.134 -0.121 4.405 1.00 0.00 C ATOM 275 C LEU A 20 1.094 -0.878 5.231 1.00 0.00 C ATOM 276 O LEU A 20 1.156 -2.074 5.353 1.00 0.00 O ATOM 277 CB LEU A 20 1.624 0.027 2.956 1.00 0.00 C ATOM 278 CG LEU A 20 1.525 1.510 2.537 1.00 0.00 C ATOM 279 CD1 LEU A 20 0.468 2.240 3.382 1.00 0.00 C ATOM 280 CD2 LEU A 20 2.887 2.206 2.695 1.00 0.00 C ATOM 0 H LEU A 20 3.285 -1.907 4.347 1.00 0.00 H new ATOM 0 HA LEU A 20 2.301 0.863 4.843 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.296 -0.499 2.278 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.645 -0.444 2.864 1.00 0.00 H new ATOM 0 HG LEU A 20 1.227 1.547 1.489 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.412 3.284 3.073 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.503 1.767 3.238 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.745 2.188 4.435 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.799 3.250 2.395 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.204 2.153 3.737 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.625 1.709 2.065 1.00 0.00 H new ATOM 292 N SER A 21 0.141 -0.176 5.785 1.00 0.00 N ATOM 293 CA SER A 21 -0.928 -0.823 6.599 1.00 0.00 C ATOM 294 C SER A 21 -2.295 -0.535 5.982 1.00 0.00 C ATOM 295 O SER A 21 -2.643 0.590 5.653 1.00 0.00 O ATOM 296 CB SER A 21 -0.876 -0.280 8.026 1.00 0.00 C ATOM 297 OG SER A 21 -0.540 1.099 7.990 1.00 0.00 O ATOM 0 H SER A 21 0.058 0.837 5.706 1.00 0.00 H new ATOM 0 HA SER A 21 -0.769 -1.901 6.616 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.840 -0.419 8.516 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.139 -0.831 8.611 1.00 0.00 H new ATOM 0 HG SER A 21 0.079 1.304 8.721 1.00 0.00 H new ATOM 303 N VAL A 22 -3.074 -1.565 5.840 1.00 0.00 N ATOM 304 CA VAL A 22 -4.442 -1.436 5.267 1.00 0.00 C ATOM 305 C VAL A 22 -5.467 -1.765 6.357 1.00 0.00 C ATOM 306 O VAL A 22 -5.183 -2.388 7.361 1.00 0.00 O ATOM 307 CB VAL A 22 -4.592 -2.352 4.018 1.00 0.00 C ATOM 308 CG1 VAL A 22 -6.020 -2.916 3.895 1.00 0.00 C ATOM 309 CG2 VAL A 22 -4.282 -1.533 2.756 1.00 0.00 C ATOM 0 H VAL A 22 -2.815 -2.516 6.103 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.618 -0.415 4.930 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.898 -3.186 4.127 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.086 -3.551 3.011 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.257 -3.504 4.782 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.730 -2.093 3.805 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.385 -2.168 1.876 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -4.978 -0.698 2.684 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.262 -1.152 2.811 1.00 0.00 H new ATOM 319 N HIS A 23 -6.642 -1.284 6.145 1.00 0.00 N ATOM 320 CA HIS A 23 -7.776 -1.444 7.109 1.00 0.00 C ATOM 321 C HIS A 23 -9.084 -1.729 6.349 1.00 0.00 C ATOM 322 O HIS A 23 -9.507 -0.973 5.498 1.00 0.00 O ATOM 323 CB HIS A 23 -7.933 -0.116 7.893 1.00 0.00 C ATOM 324 CG HIS A 23 -7.975 -0.370 9.382 1.00 0.00 C ATOM 325 ND1 HIS A 23 -9.072 -0.946 10.004 1.00 0.00 N ATOM 326 CD2 HIS A 23 -7.063 -0.128 10.379 1.00 0.00 C ATOM 327 CE1 HIS A 23 -8.795 -1.030 11.319 1.00 0.00 C ATOM 328 NE2 HIS A 23 -7.582 -0.545 11.601 1.00 0.00 N ATOM 0 H HIS A 23 -6.888 -0.759 5.306 1.00 0.00 H new ATOM 0 HA HIS A 23 -7.570 -2.275 7.784 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.103 0.550 7.657 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.847 0.390 7.580 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.090 0.318 10.237 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.470 -1.439 12.056 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -7.133 -0.492 12.515 1.00 0.00 H new ATOM 336 N VAL A 24 -9.753 -2.790 6.669 1.00 0.00 N ATOM 337 CA VAL A 24 -11.042 -3.086 5.981 1.00 0.00 C ATOM 338 C VAL A 24 -12.193 -2.465 6.772 1.00 0.00 C ATOM 339 O VAL A 24 -12.470 -2.835 7.895 1.00 0.00 O ATOM 340 CB VAL A 24 -11.212 -4.606 5.827 1.00 0.00 C ATOM 341 CG1 VAL A 24 -12.063 -4.916 4.588 1.00 0.00 C ATOM 342 CG2 VAL A 24 -9.832 -5.257 5.663 1.00 0.00 C ATOM 0 H VAL A 24 -9.469 -3.469 7.376 1.00 0.00 H new ATOM 0 HA VAL A 24 -11.043 -2.650 4.982 1.00 0.00 H new ATOM 0 HB VAL A 24 -11.708 -5.001 6.714 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -12.178 -5.995 4.487 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -13.045 -4.455 4.696 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -11.571 -4.519 3.700 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -9.949 -6.335 5.554 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -9.342 -4.853 4.777 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -9.223 -5.046 6.542 1.00 0.00 H new ATOM 352 N THR A 25 -12.840 -1.487 6.186 1.00 0.00 N ATOM 353 CA THR A 25 -13.954 -0.786 6.888 1.00 0.00 C ATOM 354 C THR A 25 -15.268 -1.571 6.788 1.00 0.00 C ATOM 355 O THR A 25 -15.802 -2.028 7.779 1.00 0.00 O ATOM 356 CB THR A 25 -14.143 0.594 6.254 1.00 0.00 C ATOM 357 OG1 THR A 25 -14.152 0.465 4.840 1.00 0.00 O ATOM 358 CG2 THR A 25 -12.998 1.515 6.677 1.00 0.00 C ATOM 0 H THR A 25 -12.641 -1.144 5.246 1.00 0.00 H new ATOM 0 HA THR A 25 -13.695 -0.697 7.943 1.00 0.00 H new ATOM 0 HB THR A 25 -15.089 1.020 6.587 1.00 0.00 H new ATOM 0 HG1 THR A 25 -14.432 1.313 4.436 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.135 2.497 6.224 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.992 1.613 7.763 1.00 0.00 H new ATOM 0 HG23 THR A 25 -12.050 1.092 6.346 1.00 0.00 H new ATOM 366 N ASP A 26 -15.812 -1.708 5.608 1.00 0.00 N ATOM 367 CA ASP A 26 -17.110 -2.435 5.461 1.00 0.00 C ATOM 368 C ASP A 26 -16.970 -3.902 5.889 1.00 0.00 C ATOM 369 O ASP A 26 -17.813 -4.722 5.583 1.00 0.00 O ATOM 370 CB ASP A 26 -17.562 -2.374 3.997 1.00 0.00 C ATOM 371 CG ASP A 26 -19.059 -2.686 3.904 1.00 0.00 C ATOM 372 OD1 ASP A 26 -19.816 -2.091 4.653 1.00 0.00 O ATOM 373 OD2 ASP A 26 -19.421 -3.515 3.085 1.00 0.00 O ATOM 0 H ASP A 26 -15.415 -1.349 4.740 1.00 0.00 H new ATOM 0 HA ASP A 26 -17.849 -1.957 6.103 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -17.361 -1.385 3.585 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -16.994 -3.089 3.401 1.00 0.00 H new ATOM 378 N VAL A 27 -15.921 -4.246 6.594 1.00 0.00 N ATOM 379 CA VAL A 27 -15.738 -5.664 7.041 1.00 0.00 C ATOM 380 C VAL A 27 -15.191 -5.678 8.475 1.00 0.00 C ATOM 381 O VAL A 27 -15.404 -6.617 9.213 1.00 0.00 O ATOM 382 CB VAL A 27 -14.766 -6.376 6.104 1.00 0.00 C ATOM 383 CG1 VAL A 27 -14.809 -7.881 6.378 1.00 0.00 C ATOM 384 CG2 VAL A 27 -15.167 -6.119 4.647 1.00 0.00 C ATOM 0 H VAL A 27 -15.181 -3.605 6.881 1.00 0.00 H new ATOM 0 HA VAL A 27 -16.697 -6.182 7.017 1.00 0.00 H new ATOM 0 HB VAL A 27 -13.759 -5.996 6.275 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -14.116 -8.392 5.710 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -14.523 -8.071 7.413 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -15.819 -8.253 6.207 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.470 -6.629 3.982 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -16.175 -6.497 4.475 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -15.142 -5.048 4.446 1.00 0.00 H new ATOM 394 N ASN A 28 -14.531 -4.618 8.883 1.00 0.00 N ATOM 395 CA ASN A 28 -14.010 -4.508 10.280 1.00 0.00 C ATOM 396 C ASN A 28 -12.745 -5.342 10.512 1.00 0.00 C ATOM 397 O ASN A 28 -12.358 -5.582 11.639 1.00 0.00 O ATOM 398 CB ASN A 28 -15.117 -4.952 11.222 1.00 0.00 C ATOM 399 CG ASN A 28 -15.020 -4.213 12.562 1.00 0.00 C ATOM 400 OD1 ASN A 28 -14.885 -3.006 12.596 1.00 0.00 O ATOM 401 ND2 ASN A 28 -15.080 -4.894 13.674 1.00 0.00 N ATOM 0 H ASN A 28 -14.329 -3.811 8.293 1.00 0.00 H new ATOM 0 HA ASN A 28 -13.724 -3.473 10.466 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -16.088 -4.760 10.765 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -15.050 -6.027 11.389 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -15.014 -4.413 14.571 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -15.193 -5.907 13.646 1.00 0.00 H new ATOM 408 N ARG A 29 -12.084 -5.745 9.471 1.00 0.00 N ATOM 409 CA ARG A 29 -10.806 -6.530 9.628 1.00 0.00 C ATOM 410 C ARG A 29 -9.667 -5.613 9.211 1.00 0.00 C ATOM 411 O ARG A 29 -9.887 -4.474 8.888 1.00 0.00 O ATOM 412 CB ARG A 29 -10.802 -7.799 8.742 1.00 0.00 C ATOM 413 CG ARG A 29 -12.228 -8.134 8.320 1.00 0.00 C ATOM 414 CD ARG A 29 -12.297 -9.579 7.815 1.00 0.00 C ATOM 415 NE ARG A 29 -11.568 -9.689 6.520 1.00 0.00 N ATOM 416 CZ ARG A 29 -11.208 -10.861 6.070 1.00 0.00 C ATOM 417 NH1 ARG A 29 -11.475 -11.937 6.760 1.00 0.00 N ATOM 418 NH2 ARG A 29 -10.578 -10.957 4.931 1.00 0.00 N ATOM 0 H ARG A 29 -12.364 -5.570 8.506 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.702 -6.860 10.662 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.180 -7.638 7.861 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.368 -8.636 9.290 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -12.906 -8.001 9.163 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -12.555 -7.450 7.537 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -11.858 -10.254 8.550 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -13.336 -9.881 7.686 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.350 -8.849 5.985 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -11.965 -11.863 7.651 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -11.193 -12.852 6.408 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.367 -10.117 4.393 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -10.297 -11.872 4.579 1.00 0.00 H new ATOM 432 N ASP A 30 -8.459 -6.091 9.206 1.00 0.00 N ATOM 433 CA ASP A 30 -7.327 -5.223 8.775 1.00 0.00 C ATOM 434 C ASP A 30 -6.235 -6.104 8.180 1.00 0.00 C ATOM 435 O ASP A 30 -6.002 -7.217 8.606 1.00 0.00 O ATOM 436 CB ASP A 30 -6.790 -4.382 9.959 1.00 0.00 C ATOM 437 CG ASP A 30 -7.370 -4.897 11.280 1.00 0.00 C ATOM 438 OD1 ASP A 30 -8.511 -4.578 11.568 1.00 0.00 O ATOM 439 OD2 ASP A 30 -6.661 -5.601 11.981 1.00 0.00 O ATOM 0 H ASP A 30 -8.204 -7.040 9.480 1.00 0.00 H new ATOM 0 HA ASP A 30 -7.673 -4.519 8.018 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.702 -4.433 9.987 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -7.056 -3.334 9.821 1.00 0.00 H new ATOM 444 N VAL A 31 -5.579 -5.599 7.181 1.00 0.00 N ATOM 445 CA VAL A 31 -4.506 -6.352 6.499 1.00 0.00 C ATOM 446 C VAL A 31 -3.448 -5.326 6.146 1.00 0.00 C ATOM 447 O VAL A 31 -3.742 -4.164 6.146 1.00 0.00 O ATOM 448 CB VAL A 31 -5.086 -6.998 5.242 1.00 0.00 C ATOM 449 CG1 VAL A 31 -4.152 -8.103 4.757 1.00 0.00 C ATOM 450 CG2 VAL A 31 -6.453 -7.598 5.582 1.00 0.00 C ATOM 0 H VAL A 31 -5.749 -4.668 6.800 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.083 -7.145 7.116 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.193 -6.249 4.457 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.567 -8.563 3.860 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.174 -7.679 4.528 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.046 -8.858 5.536 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -6.878 -8.063 4.692 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -6.337 -8.349 6.363 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -7.119 -6.810 5.933 1.00 0.00 H new ATOM 460 N THR A 32 -2.225 -5.712 5.889 1.00 0.00 N ATOM 461 CA THR A 32 -1.173 -4.696 5.577 1.00 0.00 C ATOM 462 C THR A 32 -0.418 -5.083 4.316 1.00 0.00 C ATOM 463 O THR A 32 -0.262 -6.243 3.996 1.00 0.00 O ATOM 464 CB THR A 32 -0.211 -4.610 6.763 1.00 0.00 C ATOM 465 OG1 THR A 32 0.436 -5.862 6.939 1.00 0.00 O ATOM 466 CG2 THR A 32 -0.987 -4.249 8.038 1.00 0.00 C ATOM 0 H THR A 32 -1.909 -6.682 5.881 1.00 0.00 H new ATOM 0 HA THR A 32 -1.640 -3.726 5.406 1.00 0.00 H new ATOM 0 HB THR A 32 0.534 -3.839 6.567 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.054 -5.807 7.698 1.00 0.00 H new ATOM 0 HG21 THR A 32 -0.297 -4.189 8.879 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.480 -3.286 7.904 1.00 0.00 H new ATOM 0 HG23 THR A 32 -1.736 -5.015 8.237 1.00 0.00 H new ATOM 474 N LEU A 33 0.053 -4.098 3.595 1.00 0.00 N ATOM 475 CA LEU A 33 0.806 -4.366 2.344 1.00 0.00 C ATOM 476 C LEU A 33 2.280 -4.196 2.608 1.00 0.00 C ATOM 477 O LEU A 33 2.700 -3.300 3.283 1.00 0.00 O ATOM 478 CB LEU A 33 0.421 -3.357 1.242 1.00 0.00 C ATOM 479 CG LEU A 33 -0.828 -3.807 0.475 1.00 0.00 C ATOM 480 CD1 LEU A 33 -0.568 -5.133 -0.266 1.00 0.00 C ATOM 481 CD2 LEU A 33 -2.023 -3.950 1.434 1.00 0.00 C ATOM 0 H LEU A 33 -0.056 -3.111 3.827 1.00 0.00 H new ATOM 0 HA LEU A 33 0.569 -5.379 2.019 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.241 -2.380 1.690 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.253 -3.241 0.547 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.067 -3.045 -0.267 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -1.468 -5.432 -0.803 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.250 -5.000 -0.974 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.301 -5.906 0.455 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.902 -4.270 0.875 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.790 -4.691 2.198 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -2.225 -2.990 1.909 1.00 0.00 H new ATOM 493 N ARG A 34 3.057 -5.021 2.013 1.00 0.00 N ATOM 494 CA ARG A 34 4.539 -4.893 2.133 1.00 0.00 C ATOM 495 C ARG A 34 5.019 -4.403 0.769 1.00 0.00 C ATOM 496 O ARG A 34 5.181 -5.179 -0.150 1.00 0.00 O ATOM 497 CB ARG A 34 5.152 -6.265 2.447 1.00 0.00 C ATOM 498 CG ARG A 34 6.545 -6.096 3.079 1.00 0.00 C ATOM 499 CD ARG A 34 6.420 -5.869 4.592 1.00 0.00 C ATOM 500 NE ARG A 34 6.216 -7.182 5.284 1.00 0.00 N ATOM 501 CZ ARG A 34 5.023 -7.570 5.677 1.00 0.00 C ATOM 502 NH1 ARG A 34 3.967 -6.831 5.455 1.00 0.00 N ATOM 503 NH2 ARG A 34 4.890 -8.712 6.292 1.00 0.00 N ATOM 0 H ARG A 34 2.739 -5.798 1.434 1.00 0.00 H new ATOM 0 HA ARG A 34 4.829 -4.210 2.931 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.501 -6.815 3.127 1.00 0.00 H new ATOM 0 HB3 ARG A 34 5.229 -6.854 1.533 1.00 0.00 H new ATOM 0 HG2 ARG A 34 7.149 -6.982 2.886 1.00 0.00 H new ATOM 0 HG3 ARG A 34 7.060 -5.253 2.619 1.00 0.00 H new ATOM 0 HD2 ARG A 34 7.318 -5.382 4.972 1.00 0.00 H new ATOM 0 HD3 ARG A 34 5.583 -5.202 4.802 1.00 0.00 H new ATOM 0 HE ARG A 34 7.019 -7.787 5.454 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.062 -5.939 4.970 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.049 -7.147 5.767 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.708 -9.297 6.465 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.968 -9.021 6.600 1.00 0.00 H new ATOM 517 N VAL A 35 5.199 -3.117 0.606 1.00 0.00 N ATOM 518 CA VAL A 35 5.608 -2.599 -0.736 1.00 0.00 C ATOM 519 C VAL A 35 6.421 -1.311 -0.634 1.00 0.00 C ATOM 520 O VAL A 35 6.855 -0.902 0.425 1.00 0.00 O ATOM 521 CB VAL A 35 4.341 -2.305 -1.547 1.00 0.00 C ATOM 522 CG1 VAL A 35 3.581 -3.608 -1.810 1.00 0.00 C ATOM 523 CG2 VAL A 35 3.430 -1.310 -0.777 1.00 0.00 C ATOM 0 H VAL A 35 5.083 -2.411 1.333 1.00 0.00 H new ATOM 0 HA VAL A 35 6.231 -3.355 -1.214 1.00 0.00 H new ATOM 0 HB VAL A 35 4.627 -1.856 -2.498 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.681 -3.394 -2.387 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.217 -4.293 -2.370 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.303 -4.065 -0.860 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.533 -1.109 -1.363 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.147 -1.744 0.182 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.970 -0.378 -0.609 1.00 0.00 H new ATOM 533 N THR A 36 6.629 -0.676 -1.765 1.00 0.00 N ATOM 534 CA THR A 36 7.414 0.591 -1.815 1.00 0.00 C ATOM 535 C THR A 36 6.708 1.597 -2.726 1.00 0.00 C ATOM 536 O THR A 36 5.685 1.319 -3.306 1.00 0.00 O ATOM 537 CB THR A 36 8.800 0.320 -2.381 1.00 0.00 C ATOM 538 OG1 THR A 36 8.689 -0.434 -3.578 1.00 0.00 O ATOM 539 CG2 THR A 36 9.617 -0.461 -1.359 1.00 0.00 C ATOM 0 H THR A 36 6.279 -0.992 -2.669 1.00 0.00 H new ATOM 0 HA THR A 36 7.497 0.991 -0.805 1.00 0.00 H new ATOM 0 HB THR A 36 9.295 1.266 -2.599 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.583 -0.605 -3.941 1.00 0.00 H new ATOM 0 HG21 THR A 36 10.611 -0.657 -1.761 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.705 0.121 -0.442 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.120 -1.407 -1.142 1.00 0.00 H new ATOM 547 N GLY A 37 7.260 2.763 -2.856 1.00 0.00 N ATOM 548 CA GLY A 37 6.651 3.807 -3.726 1.00 0.00 C ATOM 549 C GLY A 37 6.592 3.343 -5.166 1.00 0.00 C ATOM 550 O GLY A 37 6.443 4.137 -6.073 1.00 0.00 O ATOM 0 H GLY A 37 8.122 3.046 -2.390 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.646 4.039 -3.373 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.233 4.726 -3.659 1.00 0.00 H new ATOM 554 N GLU A 38 6.728 2.069 -5.390 1.00 0.00 N ATOM 555 CA GLU A 38 6.704 1.541 -6.783 1.00 0.00 C ATOM 556 C GLU A 38 5.426 0.739 -7.052 1.00 0.00 C ATOM 557 O GLU A 38 5.086 0.476 -8.188 1.00 0.00 O ATOM 558 CB GLU A 38 7.920 0.627 -6.948 1.00 0.00 C ATOM 559 CG GLU A 38 7.695 -0.694 -6.186 1.00 0.00 C ATOM 560 CD GLU A 38 6.943 -1.690 -7.074 1.00 0.00 C ATOM 561 OE1 GLU A 38 7.403 -1.936 -8.177 1.00 0.00 O ATOM 562 OE2 GLU A 38 5.918 -2.188 -6.637 1.00 0.00 O ATOM 0 H GLU A 38 6.856 1.364 -4.664 1.00 0.00 H new ATOM 0 HA GLU A 38 6.729 2.371 -7.489 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.090 0.422 -8.005 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.813 1.125 -6.572 1.00 0.00 H new ATOM 0 HG2 GLU A 38 8.653 -1.116 -5.883 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.127 -0.506 -5.275 1.00 0.00 H new ATOM 569 N VAL A 39 4.727 0.324 -6.035 1.00 0.00 N ATOM 570 CA VAL A 39 3.497 -0.483 -6.283 1.00 0.00 C ATOM 571 C VAL A 39 2.369 0.421 -6.781 1.00 0.00 C ATOM 572 O VAL A 39 2.042 1.427 -6.202 1.00 0.00 O ATOM 573 CB VAL A 39 3.082 -1.230 -5.011 1.00 0.00 C ATOM 574 CG1 VAL A 39 2.857 -0.258 -3.851 1.00 0.00 C ATOM 575 CG2 VAL A 39 1.802 -2.022 -5.280 1.00 0.00 C ATOM 0 H VAL A 39 4.947 0.504 -5.055 1.00 0.00 H new ATOM 0 HA VAL A 39 3.709 -1.224 -7.054 1.00 0.00 H new ATOM 0 HB VAL A 39 3.886 -1.911 -4.732 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.563 -0.815 -2.961 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.779 0.288 -3.650 1.00 0.00 H new ATOM 0 HG13 VAL A 39 2.068 0.447 -4.115 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.506 -2.554 -4.376 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.006 -1.338 -5.576 1.00 0.00 H new ATOM 0 HG23 VAL A 39 1.980 -2.740 -6.081 1.00 0.00 H new ATOM 585 N HIS A 40 1.770 0.057 -7.861 1.00 0.00 N ATOM 586 CA HIS A 40 0.671 0.884 -8.414 1.00 0.00 C ATOM 587 C HIS A 40 -0.522 0.817 -7.476 1.00 0.00 C ATOM 588 O HIS A 40 -0.757 -0.189 -6.842 1.00 0.00 O ATOM 589 CB HIS A 40 0.261 0.315 -9.774 1.00 0.00 C ATOM 590 CG HIS A 40 1.230 0.764 -10.833 1.00 0.00 C ATOM 591 ND1 HIS A 40 1.737 2.000 -11.148 1.00 0.00 N flip ATOM 592 CD2 HIS A 40 1.803 -0.121 -11.732 1.00 0.00 C flip ATOM 593 CE1 HIS A 40 2.612 1.887 -12.225 1.00 0.00 C flip ATOM 594 NE2 HIS A 40 2.615 0.588 -12.537 1.00 0.00 N flip ATOM 0 H HIS A 40 1.991 -0.784 -8.394 1.00 0.00 H new ATOM 0 HA HIS A 40 1.002 1.917 -8.522 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.237 -0.774 -9.730 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -0.746 0.646 -10.027 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.629 -1.186 -11.778 1.00 0.00 H new ATOM 0 HE1 HIS A 40 3.168 2.679 -12.705 1.00 0.00 H new ATOM 0 HE2 HIS A 40 3.166 0.183 -13.294 1.00 0.00 H new ATOM 602 N ILE A 41 -1.311 1.855 -7.403 1.00 0.00 N ATOM 603 CA ILE A 41 -2.504 1.774 -6.530 1.00 0.00 C ATOM 604 C ILE A 41 -3.284 0.553 -6.979 1.00 0.00 C ATOM 605 O ILE A 41 -3.604 -0.330 -6.208 1.00 0.00 O ATOM 606 CB ILE A 41 -3.373 3.007 -6.700 1.00 0.00 C ATOM 607 CG1 ILE A 41 -2.504 4.260 -6.568 1.00 0.00 C ATOM 608 CG2 ILE A 41 -4.450 3.005 -5.615 1.00 0.00 C ATOM 609 CD1 ILE A 41 -3.351 5.526 -6.771 1.00 0.00 C ATOM 0 H ILE A 41 -1.181 2.736 -7.901 1.00 0.00 H new ATOM 0 HA ILE A 41 -2.209 1.709 -5.483 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.845 3.001 -7.683 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -2.035 4.283 -5.584 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.700 4.231 -7.303 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -5.081 3.887 -5.727 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -5.061 2.107 -5.710 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -3.977 3.020 -4.633 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.717 6.407 -6.674 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -3.799 5.509 -7.765 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -4.139 5.561 -6.019 1.00 0.00 H new ATOM 621 N GLY A 42 -3.549 0.490 -8.253 1.00 0.00 N ATOM 622 CA GLY A 42 -4.260 -0.682 -8.805 1.00 0.00 C ATOM 623 C GLY A 42 -3.384 -1.910 -8.572 1.00 0.00 C ATOM 624 O GLY A 42 -3.759 -3.018 -8.882 1.00 0.00 O ATOM 0 H GLY A 42 -3.300 1.207 -8.935 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.228 -0.805 -8.319 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -4.452 -0.546 -9.869 1.00 0.00 H new ATOM 628 N GLY A 43 -2.212 -1.711 -8.005 1.00 0.00 N ATOM 629 CA GLY A 43 -1.293 -2.853 -7.721 1.00 0.00 C ATOM 630 C GLY A 43 -1.295 -3.079 -6.221 1.00 0.00 C ATOM 631 O GLY A 43 -1.145 -4.185 -5.740 1.00 0.00 O ATOM 0 H GLY A 43 -1.856 -0.797 -7.727 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.624 -3.750 -8.244 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.286 -2.631 -8.074 1.00 0.00 H new ATOM 635 N VAL A 44 -1.502 -2.030 -5.478 1.00 0.00 N ATOM 636 CA VAL A 44 -1.560 -2.162 -4.009 1.00 0.00 C ATOM 637 C VAL A 44 -2.689 -3.148 -3.707 1.00 0.00 C ATOM 638 O VAL A 44 -2.584 -3.998 -2.845 1.00 0.00 O ATOM 639 CB VAL A 44 -1.850 -0.762 -3.430 1.00 0.00 C ATOM 640 CG1 VAL A 44 -2.711 -0.845 -2.169 1.00 0.00 C ATOM 641 CG2 VAL A 44 -0.538 -0.043 -3.092 1.00 0.00 C ATOM 0 H VAL A 44 -1.634 -1.083 -5.833 1.00 0.00 H new ATOM 0 HA VAL A 44 -0.634 -2.530 -3.568 1.00 0.00 H new ATOM 0 HB VAL A 44 -2.395 -0.202 -4.190 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.896 0.159 -1.788 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -3.661 -1.323 -2.408 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.191 -1.431 -1.411 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.758 0.944 -2.684 1.00 0.00 H new ATOM 0 HG22 VAL A 44 0.016 -0.624 -2.355 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.062 0.064 -3.996 1.00 0.00 H new ATOM 651 N MET A 45 -3.762 -3.042 -4.440 1.00 0.00 N ATOM 652 CA MET A 45 -4.903 -3.970 -4.241 1.00 0.00 C ATOM 653 C MET A 45 -4.461 -5.380 -4.632 1.00 0.00 C ATOM 654 O MET A 45 -4.688 -6.321 -3.922 1.00 0.00 O ATOM 655 CB MET A 45 -6.113 -3.523 -5.104 1.00 0.00 C ATOM 656 CG MET A 45 -5.803 -2.219 -5.845 1.00 0.00 C ATOM 657 SD MET A 45 -7.251 -1.740 -6.829 1.00 0.00 S ATOM 658 CE MET A 45 -7.452 -0.057 -6.193 1.00 0.00 C ATOM 0 H MET A 45 -3.896 -2.346 -5.173 1.00 0.00 H new ATOM 0 HA MET A 45 -5.211 -3.960 -3.195 1.00 0.00 H new ATOM 0 HB2 MET A 45 -6.361 -4.304 -5.823 1.00 0.00 H new ATOM 0 HB3 MET A 45 -6.988 -3.386 -4.468 1.00 0.00 H new ATOM 0 HG2 MET A 45 -5.554 -1.432 -5.133 1.00 0.00 H new ATOM 0 HG3 MET A 45 -4.935 -2.350 -6.491 1.00 0.00 H new ATOM 0 HE1 MET A 45 -7.869 0.579 -6.973 1.00 0.00 H new ATOM 0 HE2 MET A 45 -8.126 -0.070 -5.336 1.00 0.00 H new ATOM 0 HE3 MET A 45 -6.482 0.334 -5.886 1.00 0.00 H new ATOM 668 N LEU A 46 -3.827 -5.533 -5.750 1.00 0.00 N ATOM 669 CA LEU A 46 -3.381 -6.891 -6.158 1.00 0.00 C ATOM 670 C LEU A 46 -2.404 -7.408 -5.130 1.00 0.00 C ATOM 671 O LEU A 46 -2.609 -8.443 -4.538 1.00 0.00 O ATOM 672 CB LEU A 46 -2.704 -6.834 -7.525 1.00 0.00 C ATOM 673 CG LEU A 46 -3.615 -6.102 -8.512 1.00 0.00 C ATOM 674 CD1 LEU A 46 -2.878 -5.903 -9.840 1.00 0.00 C ATOM 675 CD2 LEU A 46 -4.894 -6.920 -8.750 1.00 0.00 C ATOM 0 H LEU A 46 -3.596 -4.782 -6.401 1.00 0.00 H new ATOM 0 HA LEU A 46 -4.243 -7.555 -6.223 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -1.746 -6.320 -7.448 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -2.497 -7.842 -7.883 1.00 0.00 H new ATOM 0 HG LEU A 46 -3.884 -5.131 -8.097 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -3.528 -5.381 -10.542 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.978 -5.312 -9.671 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.603 -6.874 -10.253 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -5.538 -6.392 -9.454 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -4.631 -7.895 -9.160 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -5.422 -7.053 -7.806 1.00 0.00 H new ATOM 687 N LYS A 47 -1.347 -6.694 -4.892 1.00 0.00 N ATOM 688 CA LYS A 47 -0.375 -7.156 -3.880 1.00 0.00 C ATOM 689 C LYS A 47 -1.143 -7.538 -2.615 1.00 0.00 C ATOM 690 O LYS A 47 -0.747 -8.407 -1.863 1.00 0.00 O ATOM 691 CB LYS A 47 0.622 -6.035 -3.588 1.00 0.00 C ATOM 692 CG LYS A 47 1.810 -6.604 -2.805 1.00 0.00 C ATOM 693 CD LYS A 47 2.850 -7.205 -3.780 1.00 0.00 C ATOM 694 CE LYS A 47 3.809 -6.112 -4.298 1.00 0.00 C ATOM 695 NZ LYS A 47 5.091 -6.182 -3.541 1.00 0.00 N ATOM 0 H LYS A 47 -1.116 -5.814 -5.354 1.00 0.00 H new ATOM 0 HA LYS A 47 0.178 -8.022 -4.243 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.967 -5.588 -4.520 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.139 -5.244 -3.014 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.272 -5.818 -2.207 1.00 0.00 H new ATOM 0 HG3 LYS A 47 1.465 -7.371 -2.111 1.00 0.00 H new ATOM 0 HD2 LYS A 47 3.419 -7.986 -3.276 1.00 0.00 H new ATOM 0 HD3 LYS A 47 2.339 -7.675 -4.620 1.00 0.00 H new ATOM 0 HE2 LYS A 47 3.994 -6.250 -5.363 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.356 -5.128 -4.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 5.627 -5.303 -3.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 4.890 -6.303 -2.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 5.652 -6.989 -3.882 1.00 0.00 H new ATOM 709 N LEU A 48 -2.263 -6.906 -2.405 1.00 0.00 N ATOM 710 CA LEU A 48 -3.106 -7.230 -1.224 1.00 0.00 C ATOM 711 C LEU A 48 -4.011 -8.416 -1.572 1.00 0.00 C ATOM 712 O LEU A 48 -3.999 -9.433 -0.909 1.00 0.00 O ATOM 713 CB LEU A 48 -3.941 -6.000 -0.864 1.00 0.00 C ATOM 714 CG LEU A 48 -5.086 -6.364 0.081 1.00 0.00 C ATOM 715 CD1 LEU A 48 -4.552 -7.168 1.271 1.00 0.00 C ATOM 716 CD2 LEU A 48 -5.726 -5.072 0.588 1.00 0.00 C ATOM 0 H LEU A 48 -2.633 -6.171 -3.008 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.486 -7.500 -0.369 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.304 -5.250 -0.395 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -4.344 -5.553 -1.773 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.821 -6.969 -0.450 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.376 -7.422 1.938 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -4.082 -8.083 0.910 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.818 -6.572 1.813 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -6.546 -5.313 1.264 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.980 -4.480 1.119 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.109 -4.500 -0.257 1.00 0.00 H new ATOM 728 N VAL A 49 -4.781 -8.315 -2.622 1.00 0.00 N ATOM 729 CA VAL A 49 -5.654 -9.460 -2.995 1.00 0.00 C ATOM 730 C VAL A 49 -4.755 -10.676 -3.141 1.00 0.00 C ATOM 731 O VAL A 49 -5.074 -11.764 -2.705 1.00 0.00 O ATOM 732 CB VAL A 49 -6.368 -9.167 -4.317 1.00 0.00 C ATOM 733 CG1 VAL A 49 -7.252 -10.361 -4.694 1.00 0.00 C ATOM 734 CG2 VAL A 49 -7.235 -7.901 -4.172 1.00 0.00 C ATOM 0 H VAL A 49 -4.842 -7.498 -3.230 1.00 0.00 H new ATOM 0 HA VAL A 49 -6.417 -9.632 -2.236 1.00 0.00 H new ATOM 0 HB VAL A 49 -5.628 -9.003 -5.100 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -7.761 -10.154 -5.635 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -6.633 -11.251 -4.805 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.991 -10.528 -3.911 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -7.741 -7.697 -5.115 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.977 -8.056 -3.388 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -6.601 -7.054 -3.909 1.00 0.00 H new ATOM 744 N GLU A 50 -3.608 -10.480 -3.726 1.00 0.00 N ATOM 745 CA GLU A 50 -2.655 -11.600 -3.873 1.00 0.00 C ATOM 746 C GLU A 50 -2.300 -12.113 -2.479 1.00 0.00 C ATOM 747 O GLU A 50 -2.287 -13.303 -2.231 1.00 0.00 O ATOM 748 CB GLU A 50 -1.399 -11.107 -4.583 1.00 0.00 C ATOM 749 CG GLU A 50 -1.742 -10.825 -6.043 1.00 0.00 C ATOM 750 CD GLU A 50 -0.541 -10.182 -6.739 1.00 0.00 C ATOM 751 OE1 GLU A 50 0.372 -10.910 -7.093 1.00 0.00 O ATOM 752 OE2 GLU A 50 -0.554 -8.974 -6.905 1.00 0.00 O ATOM 0 H GLU A 50 -3.293 -9.588 -4.108 1.00 0.00 H new ATOM 0 HA GLU A 50 -3.098 -12.403 -4.462 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -1.023 -10.204 -4.102 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -0.609 -11.856 -4.518 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.014 -11.752 -6.548 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -2.606 -10.164 -6.103 1.00 0.00 H new ATOM 759 N LYS A 51 -2.030 -11.225 -1.551 1.00 0.00 N ATOM 760 CA LYS A 51 -1.702 -11.681 -0.177 1.00 0.00 C ATOM 761 C LYS A 51 -2.875 -12.523 0.342 1.00 0.00 C ATOM 762 O LYS A 51 -2.711 -13.672 0.702 1.00 0.00 O ATOM 763 CB LYS A 51 -1.474 -10.451 0.722 1.00 0.00 C ATOM 764 CG LYS A 51 0.026 -10.120 0.787 1.00 0.00 C ATOM 765 CD LYS A 51 0.260 -8.886 1.668 1.00 0.00 C ATOM 766 CE LYS A 51 -0.252 -9.141 3.093 1.00 0.00 C ATOM 767 NZ LYS A 51 -0.052 -10.573 3.457 1.00 0.00 N ATOM 0 H LYS A 51 -2.024 -10.215 -1.691 1.00 0.00 H new ATOM 0 HA LYS A 51 -0.794 -12.285 -0.173 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -2.027 -9.597 0.331 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -1.856 -10.647 1.724 1.00 0.00 H new ATOM 0 HG2 LYS A 51 0.576 -10.971 1.188 1.00 0.00 H new ATOM 0 HG3 LYS A 51 0.409 -9.937 -0.217 1.00 0.00 H new ATOM 0 HD2 LYS A 51 1.323 -8.646 1.694 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -0.251 -8.024 1.240 1.00 0.00 H new ATOM 0 HE2 LYS A 51 0.277 -8.500 3.799 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -1.309 -8.884 3.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -0.057 -10.672 4.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -0.820 -11.145 3.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.860 -10.902 3.082 1.00 0.00 H new ATOM 931 N HIS A 61 -13.396 -3.005 -5.673 1.00 0.00 N ATOM 932 CA HIS A 61 -13.211 -2.502 -4.289 1.00 0.00 C ATOM 933 C HIS A 61 -12.222 -1.342 -4.304 1.00 0.00 C ATOM 934 O HIS A 61 -11.728 -0.951 -5.343 1.00 0.00 O ATOM 935 CB HIS A 61 -12.737 -3.625 -3.357 1.00 0.00 C ATOM 936 CG HIS A 61 -11.264 -3.887 -3.508 1.00 0.00 C ATOM 937 ND1 HIS A 61 -10.783 -5.067 -4.046 1.00 0.00 N ATOM 938 CD2 HIS A 61 -10.155 -3.163 -3.145 1.00 0.00 C ATOM 939 CE1 HIS A 61 -9.442 -5.022 -3.987 1.00 0.00 C ATOM 940 NE2 HIS A 61 -9.009 -3.883 -3.449 1.00 0.00 N ATOM 0 HA HIS A 61 -14.167 -2.146 -3.905 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -12.955 -3.357 -2.323 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -13.293 -4.537 -3.574 1.00 0.00 H new ATOM 0 HD1 HIS A 61 -11.345 -5.832 -4.420 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -10.172 -2.183 -2.692 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -8.794 -5.813 -4.334 1.00 0.00 H new ATOM 948 N ALA A 62 -11.956 -0.761 -3.171 1.00 0.00 N ATOM 949 CA ALA A 62 -11.029 0.404 -3.143 1.00 0.00 C ATOM 950 C ALA A 62 -10.394 0.544 -1.771 1.00 0.00 C ATOM 951 O ALA A 62 -10.795 -0.096 -0.820 1.00 0.00 O ATOM 952 CB ALA A 62 -11.840 1.665 -3.406 1.00 0.00 C ATOM 0 H ALA A 62 -12.337 -1.039 -2.267 1.00 0.00 H new ATOM 0 HA ALA A 62 -10.252 0.258 -3.894 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -11.180 2.532 -3.390 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -12.320 1.592 -4.382 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -12.602 1.775 -2.635 1.00 0.00 H new ATOM 958 N LEU A 63 -9.410 1.400 -1.659 1.00 0.00 N ATOM 959 CA LEU A 63 -8.752 1.625 -0.353 1.00 0.00 C ATOM 960 C LEU A 63 -9.175 2.981 0.193 1.00 0.00 C ATOM 961 O LEU A 63 -8.903 4.003 -0.406 1.00 0.00 O ATOM 962 CB LEU A 63 -7.234 1.634 -0.532 1.00 0.00 C ATOM 963 CG LEU A 63 -6.740 0.351 -1.222 1.00 0.00 C ATOM 964 CD1 LEU A 63 -7.331 -0.880 -0.529 1.00 0.00 C ATOM 965 CD2 LEU A 63 -7.109 0.339 -2.725 1.00 0.00 C ATOM 0 H LEU A 63 -9.036 1.954 -2.429 1.00 0.00 H new ATOM 0 HA LEU A 63 -9.041 0.828 0.332 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -6.941 2.502 -1.123 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -6.752 1.734 0.441 1.00 0.00 H new ATOM 0 HG LEU A 63 -5.653 0.325 -1.142 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -6.975 -1.783 -1.025 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -7.020 -0.894 0.516 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -8.419 -0.841 -0.584 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -6.745 -0.581 -3.182 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -8.192 0.395 -2.834 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -6.650 1.195 -3.219 1.00 0.00 H new ATOM 977 N TRP A 64 -9.820 3.026 1.335 1.00 0.00 N ATOM 978 CA TRP A 64 -10.208 4.362 1.875 1.00 0.00 C ATOM 979 C TRP A 64 -9.001 4.911 2.641 1.00 0.00 C ATOM 980 O TRP A 64 -8.423 4.228 3.467 1.00 0.00 O ATOM 981 CB TRP A 64 -11.425 4.226 2.824 1.00 0.00 C ATOM 982 CG TRP A 64 -12.310 5.433 2.723 1.00 0.00 C ATOM 983 CD1 TRP A 64 -12.831 5.925 1.576 1.00 0.00 C ATOM 984 CD2 TRP A 64 -12.784 6.299 3.794 1.00 0.00 C ATOM 985 NE1 TRP A 64 -13.592 7.041 1.874 1.00 0.00 N ATOM 986 CE2 TRP A 64 -13.595 7.311 3.229 1.00 0.00 C ATOM 987 CE3 TRP A 64 -12.590 6.305 5.187 1.00 0.00 C ATOM 988 CZ2 TRP A 64 -14.193 8.294 4.018 1.00 0.00 C ATOM 989 CZ3 TRP A 64 -13.191 7.292 5.984 1.00 0.00 C ATOM 990 CH2 TRP A 64 -13.991 8.285 5.400 1.00 0.00 C ATOM 0 H TRP A 64 -10.087 2.220 1.900 1.00 0.00 H new ATOM 0 HA TRP A 64 -10.491 5.035 1.066 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -11.992 3.330 2.571 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -11.081 4.106 3.851 1.00 0.00 H new ATOM 0 HD1 TRP A 64 -12.678 5.514 0.589 1.00 0.00 H new ATOM 0 HE1 TRP A 64 -14.090 7.597 1.179 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -11.975 5.545 5.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 -14.808 9.057 3.563 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -13.036 7.287 7.053 1.00 0.00 H new ATOM 0 HH2 TRP A 64 -14.450 9.042 6.018 1.00 0.00 H new ATOM 1001 N TRP A 65 -8.598 6.128 2.353 1.00 0.00 N ATOM 1002 CA TRP A 65 -7.412 6.715 3.057 1.00 0.00 C ATOM 1003 C TRP A 65 -7.904 7.567 4.228 1.00 0.00 C ATOM 1004 O TRP A 65 -8.484 8.616 4.040 1.00 0.00 O ATOM 1005 CB TRP A 65 -6.630 7.602 2.085 1.00 0.00 C ATOM 1006 CG TRP A 65 -5.301 8.009 2.666 1.00 0.00 C ATOM 1007 CD1 TRP A 65 -4.827 7.678 3.898 1.00 0.00 C ATOM 1008 CD2 TRP A 65 -4.267 8.835 2.048 1.00 0.00 C ATOM 1009 NE1 TRP A 65 -3.572 8.238 4.059 1.00 0.00 N ATOM 1010 CE2 TRP A 65 -3.186 8.961 2.951 1.00 0.00 C ATOM 1011 CE3 TRP A 65 -4.165 9.479 0.800 1.00 0.00 C ATOM 1012 CZ2 TRP A 65 -2.045 9.699 2.631 1.00 0.00 C ATOM 1013 CZ3 TRP A 65 -3.018 10.224 0.476 1.00 0.00 C ATOM 1014 CH2 TRP A 65 -1.962 10.334 1.390 1.00 0.00 C ATOM 0 H TRP A 65 -9.038 6.738 1.663 1.00 0.00 H new ATOM 0 HA TRP A 65 -6.766 5.916 3.421 1.00 0.00 H new ATOM 0 HB2 TRP A 65 -6.472 7.068 1.148 1.00 0.00 H new ATOM 0 HB3 TRP A 65 -7.215 8.491 1.850 1.00 0.00 H new ATOM 0 HD1 TRP A 65 -5.345 7.077 4.630 1.00 0.00 H new ATOM 0 HE1 TRP A 65 -3.001 8.129 4.897 1.00 0.00 H new ATOM 0 HE3 TRP A 65 -4.973 9.400 0.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 -1.232 9.778 3.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 -2.950 10.715 -0.484 1.00 0.00 H new ATOM 0 HH2 TRP A 65 -1.084 10.909 1.135 1.00 0.00 H new ATOM 1025 N GLU A 66 -7.688 7.122 5.430 1.00 0.00 N ATOM 1026 CA GLU A 66 -8.160 7.900 6.610 1.00 0.00 C ATOM 1027 C GLU A 66 -7.584 9.318 6.584 1.00 0.00 C ATOM 1028 O GLU A 66 -8.117 10.216 7.204 1.00 0.00 O ATOM 1029 CB GLU A 66 -7.721 7.199 7.898 1.00 0.00 C ATOM 1030 CG GLU A 66 -6.222 6.900 7.838 1.00 0.00 C ATOM 1031 CD GLU A 66 -5.721 6.520 9.233 1.00 0.00 C ATOM 1032 OE1 GLU A 66 -5.419 7.420 9.999 1.00 0.00 O ATOM 1033 OE2 GLU A 66 -5.649 5.334 9.512 1.00 0.00 O ATOM 0 H GLU A 66 -7.204 6.251 5.650 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.248 7.960 6.574 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -7.942 7.829 8.760 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -8.281 6.273 8.029 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -6.030 6.087 7.137 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -5.681 7.772 7.471 1.00 0.00 H new ATOM 1040 N LYS A 67 -6.499 9.536 5.892 1.00 0.00 N ATOM 1041 CA LYS A 67 -5.912 10.903 5.867 1.00 0.00 C ATOM 1042 C LYS A 67 -6.798 11.867 5.070 1.00 0.00 C ATOM 1043 O LYS A 67 -7.176 12.916 5.555 1.00 0.00 O ATOM 1044 CB LYS A 67 -4.556 10.832 5.198 1.00 0.00 C ATOM 1045 CG LYS A 67 -3.821 12.146 5.432 1.00 0.00 C ATOM 1046 CD LYS A 67 -2.602 12.210 4.525 1.00 0.00 C ATOM 1047 CE LYS A 67 -1.995 13.611 4.582 1.00 0.00 C ATOM 1048 NZ LYS A 67 -0.621 13.581 4.004 1.00 0.00 N ATOM 0 H LYS A 67 -5.999 8.833 5.348 1.00 0.00 H new ATOM 0 HA LYS A 67 -5.829 11.268 6.891 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -3.979 10.000 5.602 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -4.672 10.650 4.130 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -4.484 12.987 5.229 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -3.516 12.224 6.476 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -1.865 11.470 4.837 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -2.885 11.966 3.501 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -2.619 14.312 4.028 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -1.960 13.962 5.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -0.207 14.534 4.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -0.029 12.924 4.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -0.667 13.264 3.015 1.00 0.00 H new ATOM 1062 N LYS A 68 -7.121 11.524 3.849 1.00 0.00 N ATOM 1063 CA LYS A 68 -7.978 12.414 3.002 1.00 0.00 C ATOM 1064 C LYS A 68 -9.355 11.778 2.885 1.00 0.00 C ATOM 1065 O LYS A 68 -10.147 12.133 2.035 1.00 0.00 O ATOM 1066 CB LYS A 68 -7.363 12.543 1.604 1.00 0.00 C ATOM 1067 CG LYS A 68 -5.985 13.214 1.692 1.00 0.00 C ATOM 1068 CD LYS A 68 -6.131 14.704 2.051 1.00 0.00 C ATOM 1069 CE LYS A 68 -4.868 15.462 1.629 1.00 0.00 C ATOM 1070 NZ LYS A 68 -4.865 15.632 0.149 1.00 0.00 N ATOM 0 H LYS A 68 -6.826 10.658 3.397 1.00 0.00 H new ATOM 0 HA LYS A 68 -8.051 13.403 3.454 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -7.267 11.557 1.148 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -8.021 13.129 0.962 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -5.377 12.711 2.444 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -5.464 13.113 0.740 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -7.004 15.125 1.551 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -6.293 14.816 3.123 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -4.834 16.436 2.118 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -3.980 14.915 1.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -4.250 16.430 -0.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -4.510 14.763 -0.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -5.833 15.821 -0.181 1.00 0.00 H new ATOM 1084 N ARG A 69 -9.628 10.829 3.748 1.00 0.00 N ATOM 1085 CA ARG A 69 -10.939 10.104 3.746 1.00 0.00 C ATOM 1086 C ARG A 69 -11.447 9.959 2.299 1.00 0.00 C ATOM 1087 O ARG A 69 -12.625 10.074 2.020 1.00 0.00 O ATOM 1088 CB ARG A 69 -11.993 10.827 4.647 1.00 0.00 C ATOM 1089 CG ARG A 69 -11.512 12.217 5.108 1.00 0.00 C ATOM 1090 CD ARG A 69 -10.333 12.100 6.094 1.00 0.00 C ATOM 1091 NE ARG A 69 -10.458 13.167 7.126 1.00 0.00 N ATOM 1092 CZ ARG A 69 -9.596 13.234 8.103 1.00 0.00 C ATOM 1093 NH1 ARG A 69 -8.626 12.365 8.177 1.00 0.00 N ATOM 1094 NH2 ARG A 69 -9.702 14.171 9.005 1.00 0.00 N ATOM 0 H ARG A 69 -8.980 10.519 4.472 1.00 0.00 H new ATOM 0 HA ARG A 69 -10.789 9.110 4.168 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -12.928 10.932 4.096 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -12.206 10.210 5.520 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -11.208 12.805 4.242 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -12.335 12.751 5.583 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -10.333 11.118 6.566 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -9.386 12.199 5.563 1.00 0.00 H new ATOM 0 HE ARG A 69 -11.218 13.845 7.069 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -8.542 11.633 7.471 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -7.952 12.417 8.941 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -10.459 14.852 8.947 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -9.028 14.223 9.768 1.00 0.00 H new ATOM 1108 N THR A 70 -10.548 9.710 1.378 1.00 0.00 N ATOM 1109 CA THR A 70 -10.933 9.560 -0.058 1.00 0.00 C ATOM 1110 C THR A 70 -10.654 8.129 -0.506 1.00 0.00 C ATOM 1111 O THR A 70 -10.535 7.229 0.298 1.00 0.00 O ATOM 1112 CB THR A 70 -10.105 10.535 -0.906 1.00 0.00 C ATOM 1113 OG1 THR A 70 -10.626 10.572 -2.226 1.00 0.00 O ATOM 1114 CG2 THR A 70 -8.642 10.081 -0.948 1.00 0.00 C ATOM 0 H THR A 70 -9.551 9.603 1.564 1.00 0.00 H new ATOM 0 HA THR A 70 -11.993 9.779 -0.182 1.00 0.00 H new ATOM 0 HB THR A 70 -10.158 11.529 -0.462 1.00 0.00 H new ATOM 0 HG1 THR A 70 -11.595 10.429 -2.199 1.00 0.00 H new ATOM 0 HG21 THR A 70 -8.062 10.779 -1.552 1.00 0.00 H new ATOM 0 HG22 THR A 70 -8.240 10.056 0.065 1.00 0.00 H new ATOM 0 HG23 THR A 70 -8.583 9.085 -1.387 1.00 0.00 H new ATOM 1122 N TRP A 71 -10.555 7.919 -1.792 1.00 0.00 N ATOM 1123 CA TRP A 71 -10.290 6.558 -2.334 1.00 0.00 C ATOM 1124 C TRP A 71 -9.102 6.611 -3.304 1.00 0.00 C ATOM 1125 O TRP A 71 -8.831 7.624 -3.918 1.00 0.00 O ATOM 1126 CB TRP A 71 -11.535 6.075 -3.091 1.00 0.00 C ATOM 1127 CG TRP A 71 -12.771 6.660 -2.478 1.00 0.00 C ATOM 1128 CD1 TRP A 71 -13.682 5.967 -1.758 1.00 0.00 C ATOM 1129 CD2 TRP A 71 -13.247 8.038 -2.524 1.00 0.00 C ATOM 1130 NE1 TRP A 71 -14.683 6.832 -1.353 1.00 0.00 N ATOM 1131 CE2 TRP A 71 -14.460 8.119 -1.800 1.00 0.00 C ATOM 1132 CE3 TRP A 71 -12.748 9.213 -3.114 1.00 0.00 C ATOM 1133 CZ2 TRP A 71 -15.153 9.323 -1.666 1.00 0.00 C ATOM 1134 CZ3 TRP A 71 -13.443 10.427 -2.982 1.00 0.00 C ATOM 1135 CH2 TRP A 71 -14.643 10.481 -2.258 1.00 0.00 C ATOM 0 H TRP A 71 -10.649 8.647 -2.500 1.00 0.00 H new ATOM 0 HA TRP A 71 -10.059 5.876 -1.516 1.00 0.00 H new ATOM 0 HB2 TRP A 71 -11.468 6.365 -4.140 1.00 0.00 H new ATOM 0 HB3 TRP A 71 -11.587 4.987 -3.064 1.00 0.00 H new ATOM 0 HD1 TRP A 71 -13.636 4.911 -1.536 1.00 0.00 H new ATOM 0 HE1 TRP A 71 -15.488 6.553 -0.792 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -11.824 9.182 -3.672 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -16.077 9.359 -1.108 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -13.051 11.323 -3.440 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -15.172 11.417 -2.158 1.00 0.00 H new ATOM 1146 N LEU A 72 -8.414 5.512 -3.454 1.00 0.00 N ATOM 1147 CA LEU A 72 -7.254 5.441 -4.392 1.00 0.00 C ATOM 1148 C LEU A 72 -7.663 4.522 -5.543 1.00 0.00 C ATOM 1149 O LEU A 72 -7.721 3.316 -5.391 1.00 0.00 O ATOM 1150 CB LEU A 72 -6.038 4.860 -3.656 1.00 0.00 C ATOM 1151 CG LEU A 72 -6.056 5.299 -2.194 1.00 0.00 C ATOM 1152 CD1 LEU A 72 -4.931 4.599 -1.446 1.00 0.00 C ATOM 1153 CD2 LEU A 72 -5.864 6.815 -2.119 1.00 0.00 C ATOM 0 H LEU A 72 -8.610 4.643 -2.957 1.00 0.00 H new ATOM 0 HA LEU A 72 -6.987 6.429 -4.768 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -6.050 3.772 -3.718 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -5.118 5.196 -4.134 1.00 0.00 H new ATOM 0 HG LEU A 72 -7.011 5.034 -1.740 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -4.940 4.910 -0.401 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -5.071 3.520 -1.505 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -3.974 4.865 -1.895 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -5.876 7.132 -1.076 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -4.908 7.083 -2.569 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -6.671 7.311 -2.659 1.00 0.00 H new ATOM 1165 N LEU A 73 -8.012 5.084 -6.671 1.00 0.00 N ATOM 1166 CA LEU A 73 -8.493 4.257 -7.815 1.00 0.00 C ATOM 1167 C LEU A 73 -7.414 4.032 -8.890 1.00 0.00 C ATOM 1168 O LEU A 73 -6.958 2.925 -9.096 1.00 0.00 O ATOM 1169 CB LEU A 73 -9.690 4.980 -8.443 1.00 0.00 C ATOM 1170 CG LEU A 73 -10.529 5.661 -7.348 1.00 0.00 C ATOM 1171 CD1 LEU A 73 -11.754 6.304 -7.994 1.00 0.00 C ATOM 1172 CD2 LEU A 73 -10.970 4.629 -6.283 1.00 0.00 C ATOM 0 H LEU A 73 -7.984 6.088 -6.849 1.00 0.00 H new ATOM 0 HA LEU A 73 -8.764 3.273 -7.434 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -9.341 5.723 -9.160 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -10.306 4.270 -8.995 1.00 0.00 H new ATOM 0 HG LEU A 73 -9.928 6.424 -6.853 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -12.357 6.790 -7.227 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -11.433 7.045 -8.726 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -12.348 5.537 -8.490 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -11.562 5.128 -5.516 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -11.570 3.852 -6.756 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -10.089 4.179 -5.825 1.00 0.00 H new ATOM 1184 N LYS A 74 -7.062 5.051 -9.625 1.00 0.00 N ATOM 1185 CA LYS A 74 -6.088 4.874 -10.738 1.00 0.00 C ATOM 1186 C LYS A 74 -4.692 4.430 -10.287 1.00 0.00 C ATOM 1187 O LYS A 74 -4.221 4.731 -9.222 1.00 0.00 O ATOM 1188 CB LYS A 74 -6.023 6.169 -11.564 1.00 0.00 C ATOM 1189 CG LYS A 74 -5.127 7.247 -10.918 1.00 0.00 C ATOM 1190 CD LYS A 74 -5.905 8.050 -9.856 1.00 0.00 C ATOM 1191 CE LYS A 74 -5.999 7.295 -8.516 1.00 0.00 C ATOM 1192 NZ LYS A 74 -5.457 8.159 -7.429 1.00 0.00 N ATOM 0 H LYS A 74 -7.409 6.002 -9.502 1.00 0.00 H new ATOM 0 HA LYS A 74 -6.454 4.053 -11.354 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -5.646 5.940 -12.561 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -7.030 6.567 -11.687 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -4.259 6.775 -10.458 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -4.753 7.922 -11.687 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -5.415 9.011 -9.697 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -6.909 8.261 -10.224 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -7.035 7.031 -8.305 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -5.438 6.362 -8.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -5.974 7.972 -6.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -4.448 7.950 -7.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -5.570 9.159 -7.691 1.00 0.00 H new ATOM 1206 N THR A 75 -4.021 3.722 -11.136 1.00 0.00 N ATOM 1207 CA THR A 75 -2.638 3.275 -10.826 1.00 0.00 C ATOM 1208 C THR A 75 -1.674 4.428 -11.133 1.00 0.00 C ATOM 1209 O THR A 75 -0.706 4.661 -10.437 1.00 0.00 O ATOM 1210 CB THR A 75 -2.292 2.067 -11.701 1.00 0.00 C ATOM 1211 OG1 THR A 75 -0.884 2.004 -11.886 1.00 0.00 O ATOM 1212 CG2 THR A 75 -2.972 2.213 -13.061 1.00 0.00 C ATOM 0 H THR A 75 -4.373 3.427 -12.047 1.00 0.00 H new ATOM 0 HA THR A 75 -2.556 2.993 -9.776 1.00 0.00 H new ATOM 0 HB THR A 75 -2.638 1.156 -11.214 1.00 0.00 H new ATOM 0 HG1 THR A 75 -0.682 1.455 -12.672 1.00 0.00 H new ATOM 0 HG21 THR A 75 -2.726 1.354 -13.685 1.00 0.00 H new ATOM 0 HG22 THR A 75 -4.052 2.265 -12.924 1.00 0.00 H new ATOM 0 HG23 THR A 75 -2.623 3.125 -13.546 1.00 0.00 H new ATOM 1220 N HIS A 76 -1.944 5.130 -12.204 1.00 0.00 N ATOM 1221 CA HIS A 76 -1.077 6.267 -12.640 1.00 0.00 C ATOM 1222 C HIS A 76 -0.589 7.092 -11.450 1.00 0.00 C ATOM 1223 O HIS A 76 0.378 7.815 -11.557 1.00 0.00 O ATOM 1224 CB HIS A 76 -1.884 7.177 -13.560 1.00 0.00 C ATOM 1225 CG HIS A 76 -0.986 8.250 -14.113 1.00 0.00 C ATOM 1226 ND1 HIS A 76 0.369 8.046 -14.318 1.00 0.00 N ATOM 1227 CD2 HIS A 76 -1.234 9.542 -14.505 1.00 0.00 C ATOM 1228 CE1 HIS A 76 0.881 9.188 -14.813 1.00 0.00 C ATOM 1229 NE2 HIS A 76 -0.053 10.133 -14.947 1.00 0.00 N ATOM 0 H HIS A 76 -2.748 4.959 -12.808 1.00 0.00 H new ATOM 0 HA HIS A 76 -0.209 5.854 -13.154 1.00 0.00 H new ATOM 0 HB2 HIS A 76 -2.319 6.597 -14.373 1.00 0.00 H new ATOM 0 HB3 HIS A 76 -2.711 7.627 -13.011 1.00 0.00 H new ATOM 0 HD2 HIS A 76 -2.199 10.027 -14.475 1.00 0.00 H new ATOM 0 HE1 HIS A 76 1.921 9.324 -15.071 1.00 0.00 H new ATOM 0 HE2 HIS A 76 0.072 11.083 -15.297 1.00 0.00 H new ATOM 1237 N TRP A 77 -1.260 7.014 -10.331 1.00 0.00 N ATOM 1238 CA TRP A 77 -0.846 7.816 -9.132 1.00 0.00 C ATOM 1239 C TRP A 77 -0.396 6.881 -8.008 1.00 0.00 C ATOM 1240 O TRP A 77 -1.069 6.709 -7.022 1.00 0.00 O ATOM 1241 CB TRP A 77 -2.038 8.644 -8.652 1.00 0.00 C ATOM 1242 CG TRP A 77 -2.113 9.929 -9.421 1.00 0.00 C ATOM 1243 CD1 TRP A 77 -2.557 10.053 -10.692 1.00 0.00 C ATOM 1244 CD2 TRP A 77 -1.733 11.267 -8.988 1.00 0.00 C ATOM 1245 NE1 TRP A 77 -2.475 11.382 -11.068 1.00 0.00 N ATOM 1246 CE2 TRP A 77 -1.974 12.170 -10.051 1.00 0.00 C ATOM 1247 CE3 TRP A 77 -1.209 11.780 -7.788 1.00 0.00 C ATOM 1248 CZ2 TRP A 77 -1.703 13.533 -9.927 1.00 0.00 C ATOM 1249 CZ3 TRP A 77 -0.935 13.152 -7.660 1.00 0.00 C ATOM 1250 CH2 TRP A 77 -1.182 14.026 -8.727 1.00 0.00 C ATOM 0 H TRP A 77 -2.082 6.427 -10.191 1.00 0.00 H new ATOM 0 HA TRP A 77 -0.019 8.472 -9.403 1.00 0.00 H new ATOM 0 HB2 TRP A 77 -2.960 8.078 -8.783 1.00 0.00 H new ATOM 0 HB3 TRP A 77 -1.941 8.853 -7.587 1.00 0.00 H new ATOM 0 HD1 TRP A 77 -2.917 9.246 -11.313 1.00 0.00 H new ATOM 0 HE1 TRP A 77 -2.751 11.736 -11.984 1.00 0.00 H new ATOM 0 HE3 TRP A 77 -1.016 11.115 -6.959 1.00 0.00 H new ATOM 0 HZ2 TRP A 77 -1.894 14.203 -10.752 1.00 0.00 H new ATOM 0 HZ3 TRP A 77 -0.532 13.535 -6.734 1.00 0.00 H new ATOM 0 HH2 TRP A 77 -0.970 15.080 -8.622 1.00 0.00 H new ATOM 1261 N THR A 78 0.755 6.313 -8.139 1.00 0.00 N ATOM 1262 CA THR A 78 1.277 5.404 -7.088 1.00 0.00 C ATOM 1263 C THR A 78 1.075 6.060 -5.727 1.00 0.00 C ATOM 1264 O THR A 78 0.706 7.213 -5.628 1.00 0.00 O ATOM 1265 CB THR A 78 2.783 5.180 -7.335 1.00 0.00 C ATOM 1266 OG1 THR A 78 3.055 5.336 -8.717 1.00 0.00 O ATOM 1267 CG2 THR A 78 3.193 3.779 -6.902 1.00 0.00 C ATOM 0 H THR A 78 1.372 6.438 -8.942 1.00 0.00 H new ATOM 0 HA THR A 78 0.753 4.449 -7.114 1.00 0.00 H new ATOM 0 HB THR A 78 3.348 5.909 -6.753 1.00 0.00 H new ATOM 0 HG1 THR A 78 4.011 5.196 -8.880 1.00 0.00 H new ATOM 0 HG21 THR A 78 4.259 3.639 -7.084 1.00 0.00 H new ATOM 0 HG22 THR A 78 2.986 3.652 -5.839 1.00 0.00 H new ATOM 0 HG23 THR A 78 2.628 3.042 -7.472 1.00 0.00 H new ATOM 1275 N LEU A 79 1.321 5.356 -4.678 1.00 0.00 N ATOM 1276 CA LEU A 79 1.143 5.979 -3.358 1.00 0.00 C ATOM 1277 C LEU A 79 2.230 7.016 -3.203 1.00 0.00 C ATOM 1278 O LEU A 79 1.991 8.117 -2.750 1.00 0.00 O ATOM 1279 CB LEU A 79 1.221 4.897 -2.292 1.00 0.00 C ATOM 1280 CG LEU A 79 2.591 4.170 -2.371 1.00 0.00 C ATOM 1281 CD1 LEU A 79 3.560 4.781 -1.339 1.00 0.00 C ATOM 1282 CD2 LEU A 79 2.425 2.652 -2.108 1.00 0.00 C ATOM 0 H LEU A 79 1.635 4.385 -4.674 1.00 0.00 H new ATOM 0 HA LEU A 79 0.173 6.466 -3.256 1.00 0.00 H new ATOM 0 HB2 LEU A 79 1.091 5.339 -1.304 1.00 0.00 H new ATOM 0 HB3 LEU A 79 0.411 4.180 -2.430 1.00 0.00 H new ATOM 0 HG LEU A 79 2.998 4.300 -3.374 1.00 0.00 H new ATOM 0 HD11 LEU A 79 4.521 4.270 -1.395 1.00 0.00 H new ATOM 0 HD12 LEU A 79 3.699 5.841 -1.553 1.00 0.00 H new ATOM 0 HD13 LEU A 79 3.146 4.665 -0.338 1.00 0.00 H new ATOM 0 HD21 LEU A 79 3.398 2.164 -2.169 1.00 0.00 H new ATOM 0 HD22 LEU A 79 2.003 2.499 -1.115 1.00 0.00 H new ATOM 0 HD23 LEU A 79 1.757 2.224 -2.856 1.00 0.00 H new ATOM 1294 N ASP A 80 3.421 6.711 -3.629 1.00 0.00 N ATOM 1295 CA ASP A 80 4.472 7.741 -3.530 1.00 0.00 C ATOM 1296 C ASP A 80 4.027 8.927 -4.380 1.00 0.00 C ATOM 1297 O ASP A 80 4.190 10.064 -3.987 1.00 0.00 O ATOM 1298 CB ASP A 80 5.813 7.175 -4.013 1.00 0.00 C ATOM 1299 CG ASP A 80 6.735 8.296 -4.516 1.00 0.00 C ATOM 1300 OD1 ASP A 80 7.102 9.139 -3.714 1.00 0.00 O ATOM 1301 OD2 ASP A 80 7.056 8.289 -5.693 1.00 0.00 O ATOM 0 H ASP A 80 3.702 5.816 -4.030 1.00 0.00 H new ATOM 0 HA ASP A 80 4.615 8.060 -2.497 1.00 0.00 H new ATOM 0 HB2 ASP A 80 6.299 6.637 -3.199 1.00 0.00 H new ATOM 0 HB3 ASP A 80 5.641 6.455 -4.813 1.00 0.00 H new ATOM 1306 N LYS A 81 3.439 8.675 -5.532 1.00 0.00 N ATOM 1307 CA LYS A 81 2.973 9.813 -6.380 1.00 0.00 C ATOM 1308 C LYS A 81 2.167 10.754 -5.489 1.00 0.00 C ATOM 1309 O LYS A 81 2.311 11.959 -5.535 1.00 0.00 O ATOM 1310 CB LYS A 81 2.078 9.289 -7.530 1.00 0.00 C ATOM 1311 CG LYS A 81 2.778 9.434 -8.904 1.00 0.00 C ATOM 1312 CD LYS A 81 3.718 8.226 -9.188 1.00 0.00 C ATOM 1313 CE LYS A 81 3.220 7.465 -10.417 1.00 0.00 C ATOM 1314 NZ LYS A 81 3.352 8.328 -11.625 1.00 0.00 N ATOM 0 H LYS A 81 3.266 7.744 -5.912 1.00 0.00 H new ATOM 0 HA LYS A 81 3.825 10.332 -6.819 1.00 0.00 H new ATOM 0 HB2 LYS A 81 1.833 8.242 -7.354 1.00 0.00 H new ATOM 0 HB3 LYS A 81 1.137 9.839 -7.540 1.00 0.00 H new ATOM 0 HG2 LYS A 81 2.028 9.507 -9.691 1.00 0.00 H new ATOM 0 HG3 LYS A 81 3.354 10.359 -8.926 1.00 0.00 H new ATOM 0 HD2 LYS A 81 4.737 8.576 -9.353 1.00 0.00 H new ATOM 0 HD3 LYS A 81 3.745 7.563 -8.324 1.00 0.00 H new ATOM 0 HE2 LYS A 81 3.795 6.548 -10.548 1.00 0.00 H new ATOM 0 HE3 LYS A 81 2.179 7.172 -10.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 2.407 8.541 -12.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 3.830 9.215 -11.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 3.911 7.831 -12.347 1.00 0.00 H new ATOM 1328 N TYR A 82 1.332 10.195 -4.666 1.00 0.00 N ATOM 1329 CA TYR A 82 0.526 11.042 -3.752 1.00 0.00 C ATOM 1330 C TYR A 82 1.490 11.657 -2.737 1.00 0.00 C ATOM 1331 O TYR A 82 1.265 12.730 -2.214 1.00 0.00 O ATOM 1332 CB TYR A 82 -0.538 10.165 -3.041 1.00 0.00 C ATOM 1333 CG TYR A 82 -1.931 10.514 -3.536 1.00 0.00 C ATOM 1334 CD1 TYR A 82 -2.497 11.750 -3.203 1.00 0.00 C ATOM 1335 CD2 TYR A 82 -2.650 9.604 -4.322 1.00 0.00 C ATOM 1336 CE1 TYR A 82 -3.781 12.078 -3.654 1.00 0.00 C ATOM 1337 CE2 TYR A 82 -3.935 9.932 -4.773 1.00 0.00 C ATOM 1338 CZ TYR A 82 -4.501 11.169 -4.439 1.00 0.00 C ATOM 1339 OH TYR A 82 -5.767 11.491 -4.883 1.00 0.00 O ATOM 0 H TYR A 82 1.173 9.191 -4.586 1.00 0.00 H new ATOM 0 HA TYR A 82 0.003 11.829 -4.295 1.00 0.00 H new ATOM 0 HB2 TYR A 82 -0.333 9.111 -3.227 1.00 0.00 H new ATOM 0 HB3 TYR A 82 -0.480 10.315 -1.963 1.00 0.00 H new ATOM 0 HD1 TYR A 82 -1.942 12.452 -2.597 1.00 0.00 H new ATOM 0 HD2 TYR A 82 -2.214 8.650 -4.580 1.00 0.00 H new ATOM 0 HE1 TYR A 82 -4.216 13.032 -3.396 1.00 0.00 H new ATOM 0 HE2 TYR A 82 -4.490 9.231 -5.379 1.00 0.00 H new ATOM 0 HH TYR A 82 -6.125 10.750 -5.415 1.00 0.00 H new ATOM 1349 N GLY A 83 2.565 10.966 -2.453 1.00 0.00 N ATOM 1350 CA GLY A 83 3.562 11.481 -1.465 1.00 0.00 C ATOM 1351 C GLY A 83 3.336 10.728 -0.169 1.00 0.00 C ATOM 1352 O GLY A 83 3.522 11.239 0.918 1.00 0.00 O ATOM 0 H GLY A 83 2.796 10.062 -2.865 1.00 0.00 H new ATOM 0 HA2 GLY A 83 4.578 11.327 -1.828 1.00 0.00 H new ATOM 0 HA3 GLY A 83 3.436 12.553 -1.314 1.00 0.00 H new ATOM 1356 N ILE A 84 2.909 9.512 -0.297 1.00 0.00 N ATOM 1357 CA ILE A 84 2.623 8.674 0.891 1.00 0.00 C ATOM 1358 C ILE A 84 3.918 8.011 1.385 1.00 0.00 C ATOM 1359 O ILE A 84 4.827 7.746 0.624 1.00 0.00 O ATOM 1360 CB ILE A 84 1.588 7.616 0.454 1.00 0.00 C ATOM 1361 CG1 ILE A 84 0.169 8.159 0.648 1.00 0.00 C ATOM 1362 CG2 ILE A 84 1.742 6.319 1.242 1.00 0.00 C ATOM 1363 CD1 ILE A 84 -0.830 7.253 -0.074 1.00 0.00 C ATOM 0 H ILE A 84 2.742 9.053 -1.193 1.00 0.00 H new ATOM 0 HA ILE A 84 2.229 9.269 1.715 1.00 0.00 H new ATOM 0 HB ILE A 84 1.764 7.400 -0.600 1.00 0.00 H new ATOM 0 HG12 ILE A 84 -0.071 8.208 1.710 1.00 0.00 H new ATOM 0 HG13 ILE A 84 0.101 9.175 0.259 1.00 0.00 H new ATOM 0 HG21 ILE A 84 0.996 5.599 0.906 1.00 0.00 H new ATOM 0 HG22 ILE A 84 2.740 5.911 1.080 1.00 0.00 H new ATOM 0 HG23 ILE A 84 1.600 6.520 2.304 1.00 0.00 H new ATOM 0 HD11 ILE A 84 -1.839 7.641 0.065 1.00 0.00 H new ATOM 0 HD12 ILE A 84 -0.595 7.227 -1.138 1.00 0.00 H new ATOM 0 HD13 ILE A 84 -0.769 6.245 0.336 1.00 0.00 H new ATOM 1375 N GLN A 85 3.981 7.724 2.661 1.00 0.00 N ATOM 1376 CA GLN A 85 5.180 7.051 3.247 1.00 0.00 C ATOM 1377 C GLN A 85 4.705 5.889 4.115 1.00 0.00 C ATOM 1378 O GLN A 85 3.599 5.406 3.972 1.00 0.00 O ATOM 1379 CB GLN A 85 5.956 8.037 4.119 1.00 0.00 C ATOM 1380 CG GLN A 85 6.497 9.169 3.245 1.00 0.00 C ATOM 1381 CD GLN A 85 6.872 10.367 4.122 1.00 0.00 C ATOM 1382 OE1 GLN A 85 8.016 10.523 4.500 1.00 0.00 O ATOM 1383 NE2 GLN A 85 5.949 11.224 4.462 1.00 0.00 N ATOM 0 H GLN A 85 3.241 7.931 3.331 1.00 0.00 H new ATOM 0 HA GLN A 85 5.828 6.693 2.447 1.00 0.00 H new ATOM 0 HB2 GLN A 85 5.307 8.441 4.896 1.00 0.00 H new ATOM 0 HB3 GLN A 85 6.777 7.527 4.622 1.00 0.00 H new ATOM 0 HG2 GLN A 85 7.370 8.826 2.689 1.00 0.00 H new ATOM 0 HG3 GLN A 85 5.747 9.464 2.511 1.00 0.00 H new ATOM 0 HE21 GLN A 85 4.989 11.092 4.144 1.00 0.00 H new ATOM 0 HE22 GLN A 85 6.188 12.026 5.046 1.00 0.00 H new ATOM 1392 N ALA A 86 5.527 5.439 5.018 1.00 0.00 N ATOM 1393 CA ALA A 86 5.119 4.314 5.901 1.00 0.00 C ATOM 1394 C ALA A 86 4.268 4.856 7.053 1.00 0.00 C ATOM 1395 O ALA A 86 3.718 4.109 7.837 1.00 0.00 O ATOM 1396 CB ALA A 86 6.377 3.635 6.451 1.00 0.00 C ATOM 0 H ALA A 86 6.466 5.802 5.183 1.00 0.00 H new ATOM 0 HA ALA A 86 4.532 3.588 5.338 1.00 0.00 H new ATOM 0 HB1 ALA A 86 6.090 2.808 7.100 1.00 0.00 H new ATOM 0 HB2 ALA A 86 6.977 3.255 5.624 1.00 0.00 H new ATOM 0 HB3 ALA A 86 6.961 4.358 7.021 1.00 0.00 H new ATOM 1402 N ASP A 87 4.159 6.151 7.158 1.00 0.00 N ATOM 1403 CA ASP A 87 3.347 6.747 8.257 1.00 0.00 C ATOM 1404 C ASP A 87 1.910 6.864 7.788 1.00 0.00 C ATOM 1405 O ASP A 87 1.063 7.440 8.442 1.00 0.00 O ATOM 1406 CB ASP A 87 3.886 8.134 8.589 1.00 0.00 C ATOM 1407 CG ASP A 87 3.220 8.652 9.865 1.00 0.00 C ATOM 1408 OD1 ASP A 87 2.628 7.850 10.568 1.00 0.00 O ATOM 1409 OD2 ASP A 87 3.312 9.843 10.116 1.00 0.00 O ATOM 0 H ASP A 87 4.598 6.824 6.529 1.00 0.00 H new ATOM 0 HA ASP A 87 3.400 6.118 9.145 1.00 0.00 H new ATOM 0 HB2 ASP A 87 4.967 8.093 8.722 1.00 0.00 H new ATOM 0 HB3 ASP A 87 3.692 8.818 7.762 1.00 0.00 H new ATOM 1414 N ALA A 88 1.641 6.318 6.646 1.00 0.00 N ATOM 1415 CA ALA A 88 0.263 6.374 6.078 1.00 0.00 C ATOM 1416 C ALA A 88 -0.465 5.059 6.360 1.00 0.00 C ATOM 1417 O ALA A 88 -0.053 4.002 5.924 1.00 0.00 O ATOM 1418 CB ALA A 88 0.354 6.591 4.568 1.00 0.00 C ATOM 0 H ALA A 88 2.323 5.826 6.068 1.00 0.00 H new ATOM 0 HA ALA A 88 -0.288 7.195 6.537 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -0.650 6.633 4.145 1.00 0.00 H new ATOM 0 HB2 ALA A 88 0.872 7.528 4.366 1.00 0.00 H new ATOM 0 HB3 ALA A 88 0.904 5.767 4.114 1.00 0.00 H new ATOM 1424 N LYS A 89 -1.555 5.120 7.074 1.00 0.00 N ATOM 1425 CA LYS A 89 -2.337 3.888 7.381 1.00 0.00 C ATOM 1426 C LYS A 89 -3.485 3.803 6.373 1.00 0.00 C ATOM 1427 O LYS A 89 -4.409 4.589 6.409 1.00 0.00 O ATOM 1428 CB LYS A 89 -2.900 3.980 8.813 1.00 0.00 C ATOM 1429 CG LYS A 89 -1.882 3.432 9.826 1.00 0.00 C ATOM 1430 CD LYS A 89 -0.578 4.236 9.766 1.00 0.00 C ATOM 1431 CE LYS A 89 -0.849 5.712 10.075 1.00 0.00 C ATOM 1432 NZ LYS A 89 -1.875 5.824 11.150 1.00 0.00 N ATOM 0 H LYS A 89 -1.942 5.980 7.462 1.00 0.00 H new ATOM 0 HA LYS A 89 -1.706 3.002 7.312 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -3.137 5.017 9.051 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -3.830 3.416 8.882 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -2.299 3.480 10.832 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -1.679 2.382 9.615 1.00 0.00 H new ATOM 0 HD2 LYS A 89 0.139 3.833 10.482 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -0.129 4.141 8.777 1.00 0.00 H new ATOM 0 HE2 LYS A 89 0.073 6.203 10.387 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -1.194 6.224 9.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -1.772 6.738 11.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -2.825 5.760 10.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -1.746 5.052 11.835 1.00 0.00 H new ATOM 1446 N LEU A 90 -3.431 2.871 5.462 1.00 0.00 N ATOM 1447 CA LEU A 90 -4.509 2.763 4.451 1.00 0.00 C ATOM 1448 C LEU A 90 -5.671 1.964 4.996 1.00 0.00 C ATOM 1449 O LEU A 90 -5.623 1.384 6.061 1.00 0.00 O ATOM 1450 CB LEU A 90 -3.966 2.077 3.204 1.00 0.00 C ATOM 1451 CG LEU A 90 -2.847 2.936 2.613 1.00 0.00 C ATOM 1452 CD1 LEU A 90 -2.191 2.183 1.454 1.00 0.00 C ATOM 1453 CD2 LEU A 90 -3.413 4.281 2.113 1.00 0.00 C ATOM 0 H LEU A 90 -2.685 2.181 5.377 1.00 0.00 H new ATOM 0 HA LEU A 90 -4.858 3.765 4.203 1.00 0.00 H new ATOM 0 HB2 LEU A 90 -3.588 1.086 3.454 1.00 0.00 H new ATOM 0 HB3 LEU A 90 -4.762 1.940 2.472 1.00 0.00 H new ATOM 0 HG LEU A 90 -2.104 3.138 3.384 1.00 0.00 H new ATOM 0 HD11 LEU A 90 -1.393 2.792 1.030 1.00 0.00 H new ATOM 0 HD12 LEU A 90 -1.776 1.244 1.819 1.00 0.00 H new ATOM 0 HD13 LEU A 90 -2.936 1.976 0.686 1.00 0.00 H new ATOM 0 HD21 LEU A 90 -2.606 4.882 1.695 1.00 0.00 H new ATOM 0 HD22 LEU A 90 -4.164 4.097 1.345 1.00 0.00 H new ATOM 0 HD23 LEU A 90 -3.870 4.816 2.946 1.00 0.00 H new ATOM 1465 N GLN A 91 -6.710 1.933 4.233 1.00 0.00 N ATOM 1466 CA GLN A 91 -7.924 1.185 4.589 1.00 0.00 C ATOM 1467 C GLN A 91 -8.369 0.478 3.324 1.00 0.00 C ATOM 1468 O GLN A 91 -7.838 0.704 2.266 1.00 0.00 O ATOM 1469 CB GLN A 91 -9.038 2.090 5.106 1.00 0.00 C ATOM 1470 CG GLN A 91 -8.459 3.163 6.034 1.00 0.00 C ATOM 1471 CD GLN A 91 -9.521 4.223 6.300 1.00 0.00 C ATOM 1472 OE1 GLN A 91 -9.417 5.376 5.715 1.00 0.00 O flip ATOM 1473 NE2 GLN A 91 -10.452 3.998 7.047 1.00 0.00 N flip ATOM 0 H GLN A 91 -6.767 2.418 3.338 1.00 0.00 H new ATOM 0 HA GLN A 91 -7.707 0.488 5.398 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -9.552 2.562 4.268 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -9.779 1.497 5.641 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -8.135 2.713 6.972 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -7.580 3.619 5.579 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -10.530 3.090 7.505 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -11.155 4.717 7.216 1.00 0.00 H new ATOM 1482 N PHE A 92 -9.321 -0.366 3.438 1.00 0.00 N ATOM 1483 CA PHE A 92 -9.855 -1.120 2.289 1.00 0.00 C ATOM 1484 C PHE A 92 -11.334 -0.901 2.304 1.00 0.00 C ATOM 1485 O PHE A 92 -11.923 -0.650 3.328 1.00 0.00 O ATOM 1486 CB PHE A 92 -9.539 -2.594 2.457 1.00 0.00 C ATOM 1487 CG PHE A 92 -10.028 -3.416 1.284 1.00 0.00 C ATOM 1488 CD1 PHE A 92 -11.391 -3.723 1.158 1.00 0.00 C ATOM 1489 CD2 PHE A 92 -9.113 -3.916 0.355 1.00 0.00 C ATOM 1490 CE1 PHE A 92 -11.832 -4.523 0.098 1.00 0.00 C ATOM 1491 CE2 PHE A 92 -9.552 -4.724 -0.699 1.00 0.00 C ATOM 1492 CZ PHE A 92 -10.913 -5.026 -0.829 1.00 0.00 C ATOM 0 H PHE A 92 -9.780 -0.580 4.324 1.00 0.00 H new ATOM 0 HA PHE A 92 -9.417 -0.791 1.347 1.00 0.00 H new ATOM 0 HB2 PHE A 92 -8.462 -2.724 2.567 1.00 0.00 H new ATOM 0 HB3 PHE A 92 -10.000 -2.961 3.374 1.00 0.00 H new ATOM 0 HD1 PHE A 92 -12.100 -3.342 1.879 1.00 0.00 H new ATOM 0 HD2 PHE A 92 -8.064 -3.678 0.451 1.00 0.00 H new ATOM 0 HE1 PHE A 92 -12.882 -4.752 -0.004 1.00 0.00 H new ATOM 0 HE2 PHE A 92 -8.841 -5.115 -1.412 1.00 0.00 H new ATOM 0 HZ PHE A 92 -11.253 -5.647 -1.645 1.00 0.00 H new ATOM 1502 N THR A 93 -11.931 -0.944 1.186 1.00 0.00 N ATOM 1503 CA THR A 93 -13.398 -0.717 1.138 1.00 0.00 C ATOM 1504 C THR A 93 -13.962 -1.154 -0.221 1.00 0.00 C ATOM 1505 O THR A 93 -13.289 -1.066 -1.223 1.00 0.00 O ATOM 1506 CB THR A 93 -13.660 0.759 1.417 1.00 0.00 C ATOM 1507 OG1 THR A 93 -14.975 1.109 1.032 1.00 0.00 O ATOM 1508 CG2 THR A 93 -12.667 1.609 0.639 1.00 0.00 C ATOM 0 H THR A 93 -11.484 -1.126 0.287 1.00 0.00 H new ATOM 0 HA THR A 93 -13.904 -1.316 1.895 1.00 0.00 H new ATOM 0 HB THR A 93 -13.544 0.938 2.486 1.00 0.00 H new ATOM 0 HG1 THR A 93 -15.129 2.059 1.219 1.00 0.00 H new ATOM 0 HG21 THR A 93 -12.855 2.664 0.839 1.00 0.00 H new ATOM 0 HG22 THR A 93 -11.652 1.357 0.947 1.00 0.00 H new ATOM 0 HG23 THR A 93 -12.781 1.416 -0.428 1.00 0.00 H new ATOM 1516 N PRO A 94 -15.187 -1.628 -0.261 1.00 0.00 N ATOM 1517 CA PRO A 94 -15.825 -2.084 -1.533 1.00 0.00 C ATOM 1518 C PRO A 94 -16.068 -0.921 -2.505 1.00 0.00 C ATOM 1519 O PRO A 94 -16.505 -1.183 -3.614 1.00 0.00 O ATOM 1520 CB PRO A 94 -17.155 -2.711 -1.076 1.00 0.00 C ATOM 1521 CG PRO A 94 -17.454 -2.062 0.237 1.00 0.00 C ATOM 1522 CD PRO A 94 -16.099 -1.784 0.887 1.00 0.00 C ATOM 0 HA PRO A 94 -15.192 -2.782 -2.081 1.00 0.00 H new ATOM 0 HB2 PRO A 94 -17.949 -2.524 -1.799 1.00 0.00 H new ATOM 0 HB3 PRO A 94 -17.067 -3.792 -0.971 1.00 0.00 H new ATOM 0 HG2 PRO A 94 -18.016 -1.139 0.097 1.00 0.00 H new ATOM 0 HG3 PRO A 94 -18.062 -2.713 0.865 1.00 0.00 H new ATOM 0 HD2 PRO A 94 -16.127 -0.884 1.502 1.00 0.00 H new ATOM 0 HD3 PRO A 94 -15.790 -2.604 1.536 1.00 0.00 H new