USER MOD reduce.3.24.130724 H: found=0, std=0, add=872, rem=0, adj=32 USER MOD reduce.3.24.130724 removed 873 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 46 ASN : amide:sc= -7.6! C(o=-15!,f=-20!) USER MOD Set 1.2: A 89 ASN : amide:sc= -7.85! C(o=-15!,f=-21!) USER MOD Set 2.1: A 38 ASN : amide:sc= -1.85! C(o=-0.96!,f=-7!) USER MOD Set 2.2: A 42 THR OG1 : rot 180:sc= 0.894 USER MOD Set 3.1: A 32 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 36 TYR OH : rot -6:sc= 1.23 USER MOD Set 3.3: A 77 SER OG : rot 180:sc= -0.137 USER MOD Set 3.4: A 81 GLN : amide:sc= -0.0631 X(o=1,f=1.4) USER MOD Single : A 29 ASN : amide:sc= -4.02! C(o=-4!,f=-5.3!) USER MOD Single : A 30 THR OG1 : rot 93:sc= 1.24 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.478 USER MOD Single : A 39 SER OG : rot 180:sc= 0.0443 USER MOD Single : A 40 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 41 LYS NZ :NH3+ 147:sc= -1.49! (180deg=-4.08!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0.0109 USER MOD Single : A 48 GLN :FLIP amide:sc= -0.184 F(o=-2.3!,f=-0.18) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.002) USER MOD Single : A 56 LYS NZ :NH3+ 165:sc= 1.19 (180deg=0.967) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS :FLIP no HE2:sc= -11.5! C(o=-14!,f=-11!) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ -178:sc= 1.1 (180deg=1.06) USER MOD Single : A 73 SER OG : rot 2:sc= 1.06 USER MOD Single : A 74 LYS NZ :NH3+ -147:sc= -0.083 (180deg=-0.253) USER MOD Single : A 75 TYR OH : rot 165:sc= -2.15! USER MOD Single : A 80 THR OG1 : rot 101:sc= 1.17 USER MOD Single : A 83 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0535) USER MOD Single : A 86 GLN : amide:sc= -2.6! C(o=-2.6!,f=-2.4!) USER MOD Single : A 91 GLN : amide:sc= -0.43 K(o=-0.43,f=-11!) USER MOD Single : A 94 LYS NZ :NH3+ -172:sc=-0.00748 (180deg=-0.0853) USER MOD Single : A 104 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 107 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 109 LYS NZ :NH3+ -159:sc= 0.663 (180deg=0.338) USER MOD Single : A 110 SER OG : rot 180:sc= 0 USER MOD Single : A 113 LYS NZ :NH3+ 168:sc= -0.0259 (180deg=-0.193) USER MOD Single : A 115 THR OG1 : rot 180:sc= 0 USER MOD Single : A 118 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 119 THR OG1 : rot -69:sc= -0.467! USER MOD Single : A 121 ASN : amide:sc= -3.08 K(o=-3.1,f=-7!) USER MOD Single : A 122 THR OG1 : rot 180:sc= 0 USER MOD Single : A 126 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 130 LYS NZ :NH3+ -153:sc= -0.095 (180deg=-0.536) USER MOD Single : A 133 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 353 N VAL A 25 -12.764 4.396 -3.282 1.00 0.22 N ATOM 354 CA VAL A 25 -12.148 3.115 -3.505 1.00 0.20 C ATOM 355 C VAL A 25 -11.248 3.102 -4.719 1.00 0.22 C ATOM 356 O VAL A 25 -10.099 2.686 -4.635 1.00 0.23 O ATOM 357 CB VAL A 25 -13.220 2.024 -3.659 1.00 0.30 C ATOM 358 CG1 VAL A 25 -12.615 0.710 -4.112 1.00 1.01 C ATOM 359 CG2 VAL A 25 -13.973 1.840 -2.366 1.00 0.85 C ATOM 0 HA VAL A 25 -11.529 2.914 -2.631 1.00 0.20 H new ATOM 0 HB VAL A 25 -13.918 2.351 -4.430 1.00 0.30 H new ATOM 0 HG11 VAL A 25 -13.402 -0.038 -4.210 1.00 1.01 H new ATOM 0 HG12 VAL A 25 -12.124 0.849 -5.075 1.00 1.01 H new ATOM 0 HG13 VAL A 25 -11.884 0.373 -3.377 1.00 1.01 H new ATOM 0 HG21 VAL A 25 -14.728 1.064 -2.492 1.00 0.85 H new ATOM 0 HG22 VAL A 25 -13.278 1.546 -1.579 1.00 0.85 H new ATOM 0 HG23 VAL A 25 -14.458 2.777 -2.091 1.00 0.85 H new ATOM 369 N ASP A 26 -11.788 3.533 -5.840 1.00 0.25 N ATOM 370 CA ASP A 26 -11.074 3.486 -7.106 1.00 0.27 C ATOM 371 C ASP A 26 -9.718 4.163 -6.997 1.00 0.23 C ATOM 372 O ASP A 26 -8.705 3.537 -7.245 1.00 0.22 O ATOM 373 CB ASP A 26 -11.885 4.130 -8.232 1.00 0.32 C ATOM 374 CG ASP A 26 -11.111 4.209 -9.535 1.00 0.39 C ATOM 375 OD1 ASP A 26 -11.124 3.225 -10.304 1.00 0.51 O ATOM 376 OD2 ASP A 26 -10.482 5.254 -9.796 1.00 0.46 O1- ATOM 0 H ASP A 26 -12.728 3.924 -5.903 1.00 0.25 H new ATOM 0 HA ASP A 26 -10.923 2.434 -7.347 1.00 0.27 H new ATOM 0 HB2 ASP A 26 -12.799 3.557 -8.390 1.00 0.32 H new ATOM 0 HB3 ASP A 26 -12.186 5.133 -7.931 1.00 0.32 H new ATOM 381 N ASP A 27 -9.704 5.426 -6.582 1.00 0.22 N ATOM 382 CA ASP A 27 -8.460 6.190 -6.480 1.00 0.21 C ATOM 383 C ASP A 27 -7.561 5.562 -5.456 1.00 0.16 C ATOM 384 O ASP A 27 -6.347 5.521 -5.634 1.00 0.16 O ATOM 385 CB ASP A 27 -8.695 7.645 -6.070 1.00 0.24 C ATOM 386 CG ASP A 27 -9.279 8.499 -7.171 1.00 0.29 C ATOM 387 OD1 ASP A 27 -10.446 8.928 -7.039 1.00 0.42 O ATOM 388 OD2 ASP A 27 -8.575 8.756 -8.170 1.00 0.45 O1- ATOM 0 H ASP A 27 -10.539 5.944 -6.310 1.00 0.22 H new ATOM 0 HA ASP A 27 -8.005 6.178 -7.470 1.00 0.21 H new ATOM 0 HB2 ASP A 27 -9.365 7.667 -5.211 1.00 0.24 H new ATOM 0 HB3 ASP A 27 -7.749 8.080 -5.748 1.00 0.24 H new ATOM 393 N PHE A 28 -8.165 5.077 -4.379 1.00 0.13 N ATOM 394 CA PHE A 28 -7.425 4.359 -3.370 1.00 0.10 C ATOM 395 C PHE A 28 -6.688 3.243 -4.039 1.00 0.10 C ATOM 396 O PHE A 28 -5.476 3.246 -4.143 1.00 0.09 O ATOM 397 CB PHE A 28 -8.335 3.751 -2.301 1.00 0.09 C ATOM 398 CG PHE A 28 -7.574 2.869 -1.374 1.00 0.08 C ATOM 399 CD1 PHE A 28 -6.890 3.391 -0.296 1.00 0.08 C ATOM 400 CD2 PHE A 28 -7.598 1.509 -1.552 1.00 0.08 C ATOM 401 CE1 PHE A 28 -6.248 2.566 0.585 1.00 0.11 C ATOM 402 CE2 PHE A 28 -6.944 0.679 -0.683 1.00 0.10 C ATOM 403 CZ PHE A 28 -6.064 1.264 0.283 1.00 0.08 C ATOM 0 H PHE A 28 -9.163 5.171 -4.189 1.00 0.13 H new ATOM 0 HA PHE A 28 -6.753 5.064 -2.881 1.00 0.10 H new ATOM 0 HB2 PHE A 28 -8.815 4.549 -1.734 1.00 0.09 H new ATOM 0 HB3 PHE A 28 -9.129 3.178 -2.780 1.00 0.09 H new ATOM 0 HD1 PHE A 28 -6.861 4.460 -0.147 1.00 0.08 H new ATOM 0 HD2 PHE A 28 -8.139 1.089 -2.387 1.00 0.08 H new ATOM 0 HE1 PHE A 28 -5.887 2.957 1.525 1.00 0.11 H new ATOM 0 HE2 PHE A 28 -7.088 -0.391 -0.725 1.00 0.10 H new ATOM 0 HZ PHE A 28 -5.282 0.685 0.752 1.00 0.08 H new ATOM 413 N ASN A 29 -7.482 2.341 -4.563 1.00 0.12 N ATOM 414 CA ASN A 29 -7.010 1.097 -5.143 1.00 0.13 C ATOM 415 C ASN A 29 -6.135 1.342 -6.332 1.00 0.13 C ATOM 416 O ASN A 29 -5.306 0.516 -6.689 1.00 0.14 O ATOM 417 CB ASN A 29 -8.212 0.273 -5.572 1.00 0.19 C ATOM 418 CG ASN A 29 -8.767 -0.563 -4.446 1.00 0.23 C ATOM 419 OD1 ASN A 29 -8.431 -1.736 -4.297 1.00 0.30 O ATOM 420 ND2 ASN A 29 -9.613 0.043 -3.639 1.00 0.23 N ATOM 0 H ASN A 29 -8.496 2.449 -4.601 1.00 0.12 H new ATOM 0 HA ASN A 29 -6.422 0.568 -4.394 1.00 0.13 H new ATOM 0 HB2 ASN A 29 -8.991 0.938 -5.945 1.00 0.19 H new ATOM 0 HB3 ASN A 29 -7.927 -0.378 -6.398 1.00 0.19 H new ATOM 0 HD21 ASN A 29 -10.018 -0.463 -2.851 1.00 0.23 H new ATOM 0 HD22 ASN A 29 -9.863 1.018 -3.801 1.00 0.23 H new ATOM 427 N THR A 30 -6.330 2.477 -6.936 1.00 0.13 N ATOM 428 CA THR A 30 -5.611 2.824 -8.114 1.00 0.14 C ATOM 429 C THR A 30 -4.250 3.384 -7.777 1.00 0.12 C ATOM 430 O THR A 30 -3.242 2.974 -8.342 1.00 0.12 O ATOM 431 CB THR A 30 -6.385 3.850 -8.923 1.00 0.17 C ATOM 432 OG1 THR A 30 -7.540 3.244 -9.515 1.00 0.20 O ATOM 433 CG2 THR A 30 -5.508 4.457 -9.985 1.00 0.17 C ATOM 0 H THR A 30 -6.994 3.185 -6.621 1.00 0.13 H new ATOM 0 HA THR A 30 -5.482 1.915 -8.701 1.00 0.14 H new ATOM 0 HB THR A 30 -6.712 4.645 -8.253 1.00 0.17 H new ATOM 0 HG1 THR A 30 -8.311 3.362 -8.922 1.00 0.20 H new ATOM 0 HG21 THR A 30 -6.080 5.190 -10.554 1.00 0.17 H new ATOM 0 HG22 THR A 30 -4.655 4.948 -9.516 1.00 0.17 H new ATOM 0 HG23 THR A 30 -5.153 3.674 -10.655 1.00 0.17 H new ATOM 441 N LEU A 31 -4.232 4.311 -6.841 1.00 0.12 N ATOM 442 CA LEU A 31 -3.002 4.921 -6.416 1.00 0.12 C ATOM 443 C LEU A 31 -2.206 3.858 -5.717 1.00 0.11 C ATOM 444 O LEU A 31 -0.999 3.786 -5.818 1.00 0.12 O ATOM 445 CB LEU A 31 -3.304 6.090 -5.487 1.00 0.14 C ATOM 446 CG LEU A 31 -2.165 7.091 -5.303 1.00 0.17 C ATOM 447 CD1 LEU A 31 -1.636 7.511 -6.663 1.00 0.40 C ATOM 448 CD2 LEU A 31 -2.664 8.301 -4.539 1.00 0.53 C ATOM 0 H LEU A 31 -5.064 4.656 -6.362 1.00 0.12 H new ATOM 0 HA LEU A 31 -2.436 5.316 -7.259 1.00 0.12 H new ATOM 0 HB2 LEU A 31 -4.174 6.622 -5.871 1.00 0.14 H new ATOM 0 HB3 LEU A 31 -3.579 5.694 -4.509 1.00 0.14 H new ATOM 0 HG LEU A 31 -1.359 6.626 -4.735 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -0.823 8.225 -6.532 1.00 0.40 H new ATOM 0 HD12 LEU A 31 -1.267 6.635 -7.196 1.00 0.40 H new ATOM 0 HD13 LEU A 31 -2.438 7.975 -7.238 1.00 0.40 H new ATOM 0 HD21 LEU A 31 -1.848 9.012 -4.410 1.00 0.53 H new ATOM 0 HD22 LEU A 31 -3.473 8.774 -5.095 1.00 0.53 H new ATOM 0 HD23 LEU A 31 -3.030 7.988 -3.561 1.00 0.53 H new ATOM 460 N TYR A 32 -2.957 2.999 -5.075 1.00 0.09 N ATOM 461 CA TYR A 32 -2.462 1.826 -4.394 1.00 0.07 C ATOM 462 C TYR A 32 -1.847 0.861 -5.382 1.00 0.08 C ATOM 463 O TYR A 32 -0.756 0.342 -5.170 1.00 0.08 O ATOM 464 CB TYR A 32 -3.658 1.208 -3.726 1.00 0.07 C ATOM 465 CG TYR A 32 -3.468 -0.178 -3.200 1.00 0.06 C ATOM 466 CD1 TYR A 32 -3.007 -0.403 -1.922 1.00 0.06 C ATOM 467 CD2 TYR A 32 -3.792 -1.265 -3.989 1.00 0.08 C ATOM 468 CE1 TYR A 32 -2.866 -1.682 -1.435 1.00 0.09 C ATOM 469 CE2 TYR A 32 -3.653 -2.547 -3.520 1.00 0.10 C ATOM 470 CZ TYR A 32 -3.190 -2.756 -2.237 1.00 0.08 C ATOM 471 OH TYR A 32 -3.052 -4.040 -1.757 1.00 0.15 O ATOM 0 H TYR A 32 -3.970 3.100 -5.009 1.00 0.09 H new ATOM 0 HA TYR A 32 -1.685 2.078 -3.672 1.00 0.07 H new ATOM 0 HB2 TYR A 32 -3.961 1.851 -2.900 1.00 0.07 H new ATOM 0 HB3 TYR A 32 -4.482 1.195 -4.439 1.00 0.07 H new ATOM 0 HD1 TYR A 32 -2.752 0.437 -1.293 1.00 0.06 H new ATOM 0 HD2 TYR A 32 -4.161 -1.103 -4.991 1.00 0.08 H new ATOM 0 HE1 TYR A 32 -2.504 -1.844 -0.431 1.00 0.09 H new ATOM 0 HE2 TYR A 32 -3.904 -3.387 -4.151 1.00 0.10 H new ATOM 0 HH TYR A 32 -3.324 -4.679 -2.449 1.00 0.15 H new ATOM 481 N ASP A 33 -2.570 0.649 -6.472 1.00 0.10 N ATOM 482 CA ASP A 33 -2.118 -0.212 -7.557 1.00 0.11 C ATOM 483 C ASP A 33 -0.826 0.354 -8.077 1.00 0.09 C ATOM 484 O ASP A 33 0.098 -0.345 -8.475 1.00 0.11 O ATOM 485 CB ASP A 33 -3.127 -0.205 -8.709 1.00 0.16 C ATOM 486 CG ASP A 33 -3.353 -1.581 -9.290 1.00 0.31 C ATOM 487 OD1 ASP A 33 -3.877 -2.455 -8.576 1.00 0.42 O ATOM 488 OD2 ASP A 33 -3.025 -1.793 -10.475 1.00 0.52 O1- ATOM 0 H ASP A 33 -3.486 1.068 -6.630 1.00 0.10 H new ATOM 0 HA ASP A 33 -2.003 -1.231 -7.187 1.00 0.11 H new ATOM 0 HB2 ASP A 33 -4.076 0.196 -8.354 1.00 0.16 H new ATOM 0 HB3 ASP A 33 -2.773 0.463 -9.494 1.00 0.16 H new ATOM 493 N ALA A 34 -0.806 1.658 -8.007 1.00 0.08 N ATOM 494 CA ALA A 34 0.230 2.482 -8.565 1.00 0.09 C ATOM 495 C ALA A 34 1.523 2.392 -7.782 1.00 0.08 C ATOM 496 O ALA A 34 2.601 2.460 -8.357 1.00 0.09 O ATOM 497 CB ALA A 34 -0.268 3.894 -8.582 1.00 0.10 C ATOM 0 H ALA A 34 -1.539 2.194 -7.542 1.00 0.08 H new ATOM 0 HA ALA A 34 0.455 2.133 -9.573 1.00 0.09 H new ATOM 0 HB1 ALA A 34 0.499 4.545 -9.002 1.00 0.10 H new ATOM 0 HB2 ALA A 34 -1.169 3.955 -9.192 1.00 0.10 H new ATOM 0 HB3 ALA A 34 -0.497 4.211 -7.565 1.00 0.10 H new ATOM 503 N PHE A 35 1.415 2.239 -6.462 1.00 0.06 N ATOM 504 CA PHE A 35 2.596 2.086 -5.623 1.00 0.06 C ATOM 505 C PHE A 35 3.336 0.856 -6.025 1.00 0.06 C ATOM 506 O PHE A 35 4.506 0.698 -5.741 1.00 0.08 O ATOM 507 CB PHE A 35 2.229 1.909 -4.177 1.00 0.05 C ATOM 508 CG PHE A 35 1.818 3.148 -3.488 1.00 0.05 C ATOM 509 CD1 PHE A 35 2.668 3.779 -2.610 1.00 0.05 C ATOM 510 CD2 PHE A 35 0.575 3.668 -3.709 1.00 0.06 C ATOM 511 CE1 PHE A 35 2.274 4.923 -1.966 1.00 0.06 C ATOM 512 CE2 PHE A 35 0.168 4.814 -3.079 1.00 0.06 C ATOM 513 CZ PHE A 35 1.020 5.445 -2.205 1.00 0.06 C ATOM 0 H PHE A 35 0.529 2.218 -5.957 1.00 0.06 H new ATOM 0 HA PHE A 35 3.197 2.987 -5.749 1.00 0.06 H new ATOM 0 HB2 PHE A 35 1.417 1.185 -4.108 1.00 0.05 H new ATOM 0 HB3 PHE A 35 3.082 1.482 -3.650 1.00 0.05 H new ATOM 0 HD1 PHE A 35 3.651 3.371 -2.427 1.00 0.05 H new ATOM 0 HD2 PHE A 35 -0.097 3.168 -4.391 1.00 0.06 H new ATOM 0 HE1 PHE A 35 2.943 5.414 -1.274 1.00 0.06 H new ATOM 0 HE2 PHE A 35 -0.815 5.219 -3.268 1.00 0.06 H new ATOM 0 HZ PHE A 35 0.708 6.350 -1.705 1.00 0.06 H new ATOM 523 N TYR A 36 2.620 -0.034 -6.641 1.00 0.06 N ATOM 524 CA TYR A 36 3.196 -1.248 -7.113 1.00 0.06 C ATOM 525 C TYR A 36 3.578 -1.080 -8.548 1.00 0.08 C ATOM 526 O TYR A 36 2.791 -0.637 -9.383 1.00 0.11 O ATOM 527 CB TYR A 36 2.232 -2.406 -6.971 1.00 0.07 C ATOM 528 CG TYR A 36 1.803 -2.690 -5.561 1.00 0.06 C ATOM 529 CD1 TYR A 36 2.641 -3.378 -4.703 1.00 0.07 C ATOM 530 CD2 TYR A 36 0.553 -2.304 -5.099 1.00 0.07 C ATOM 531 CE1 TYR A 36 2.247 -3.680 -3.417 1.00 0.09 C ATOM 532 CE2 TYR A 36 0.152 -2.595 -3.815 1.00 0.08 C ATOM 533 CZ TYR A 36 0.998 -3.283 -2.978 1.00 0.07 C ATOM 534 OH TYR A 36 0.588 -3.590 -1.702 1.00 0.11 O ATOM 0 H TYR A 36 1.622 0.064 -6.829 1.00 0.06 H new ATOM 0 HA TYR A 36 4.078 -1.472 -6.513 1.00 0.06 H new ATOM 0 HB2 TYR A 36 1.346 -2.201 -7.572 1.00 0.07 H new ATOM 0 HB3 TYR A 36 2.697 -3.302 -7.383 1.00 0.07 H new ATOM 0 HD1 TYR A 36 3.619 -3.683 -5.045 1.00 0.07 H new ATOM 0 HD2 TYR A 36 -0.115 -1.767 -5.756 1.00 0.07 H new ATOM 0 HE1 TYR A 36 2.909 -4.222 -2.758 1.00 0.09 H new ATOM 0 HE2 TYR A 36 -0.822 -2.285 -3.467 1.00 0.08 H new ATOM 0 HH TYR A 36 1.254 -4.168 -1.274 1.00 0.11 H new ATOM 544 N THR A 37 4.807 -1.414 -8.803 1.00 0.08 N ATOM 545 CA THR A 37 5.363 -1.317 -10.143 1.00 0.11 C ATOM 546 C THR A 37 4.622 -2.275 -11.075 1.00 0.14 C ATOM 547 O THR A 37 4.535 -2.057 -12.284 1.00 0.17 O ATOM 548 CB THR A 37 6.866 -1.655 -10.160 1.00 0.12 C ATOM 549 OG1 THR A 37 7.060 -3.073 -10.174 1.00 0.14 O ATOM 550 CG2 THR A 37 7.539 -1.091 -8.934 1.00 0.11 C ATOM 0 H THR A 37 5.460 -1.761 -8.100 1.00 0.08 H new ATOM 0 HA THR A 37 5.241 -0.288 -10.482 1.00 0.11 H new ATOM 0 HB THR A 37 7.300 -1.217 -11.058 1.00 0.12 H new ATOM 0 HG1 THR A 37 8.020 -3.272 -10.186 1.00 0.14 H new ATOM 0 HG21 THR A 37 8.601 -1.336 -8.957 1.00 0.11 H new ATOM 0 HG22 THR A 37 7.417 -0.008 -8.918 1.00 0.11 H new ATOM 0 HG23 THR A 37 7.086 -1.521 -8.040 1.00 0.11 H new ATOM 558 N ASN A 38 4.089 -3.334 -10.478 1.00 0.15 N ATOM 559 CA ASN A 38 3.379 -4.380 -11.195 1.00 0.26 C ATOM 560 C ASN A 38 2.165 -4.809 -10.376 1.00 0.29 C ATOM 561 O ASN A 38 2.158 -4.670 -9.154 1.00 0.71 O ATOM 562 CB ASN A 38 4.319 -5.574 -11.436 1.00 0.38 C ATOM 563 CG ASN A 38 4.741 -6.291 -10.156 1.00 0.65 C ATOM 564 OD1 ASN A 38 4.779 -5.708 -9.070 1.00 1.52 O ATOM 565 ND2 ASN A 38 5.073 -7.565 -10.281 1.00 0.99 N ATOM 0 H ASN A 38 4.139 -3.490 -9.471 1.00 0.15 H new ATOM 0 HA ASN A 38 3.043 -4.006 -12.162 1.00 0.26 H new ATOM 0 HB2 ASN A 38 3.824 -6.287 -12.095 1.00 0.38 H new ATOM 0 HB3 ASN A 38 5.210 -5.224 -11.957 1.00 0.38 H new ATOM 0 HD21 ASN A 38 5.372 -8.097 -9.464 1.00 0.99 H new ATOM 0 HD22 ASN A 38 5.030 -8.016 -11.195 1.00 0.99 H new ATOM 572 N SER A 39 1.132 -5.324 -11.035 1.00 0.33 N ATOM 573 CA SER A 39 -0.098 -5.686 -10.337 1.00 0.28 C ATOM 574 C SER A 39 0.052 -6.988 -9.564 1.00 0.22 C ATOM 575 O SER A 39 -0.839 -7.362 -8.800 1.00 0.24 O ATOM 576 CB SER A 39 -1.273 -5.763 -11.297 1.00 0.35 C ATOM 577 OG SER A 39 -0.883 -6.315 -12.545 1.00 0.36 O ATOM 0 H SER A 39 1.120 -5.499 -12.040 1.00 0.33 H new ATOM 0 HA SER A 39 -0.299 -4.895 -9.614 1.00 0.28 H new ATOM 0 HB2 SER A 39 -2.064 -6.372 -10.859 1.00 0.35 H new ATOM 0 HB3 SER A 39 -1.686 -4.766 -11.451 1.00 0.35 H new ATOM 0 HG SER A 39 -1.659 -6.354 -13.142 1.00 0.36 H new ATOM 583 N ASN A 40 1.178 -7.673 -9.749 1.00 0.20 N ATOM 584 CA ASN A 40 1.529 -8.778 -8.864 1.00 0.20 C ATOM 585 C ASN A 40 1.848 -8.222 -7.491 1.00 0.16 C ATOM 586 O ASN A 40 1.823 -8.934 -6.485 1.00 0.18 O ATOM 587 CB ASN A 40 2.722 -9.580 -9.377 1.00 0.26 C ATOM 588 CG ASN A 40 2.393 -10.457 -10.568 1.00 0.43 C ATOM 589 OD1 ASN A 40 1.517 -10.140 -11.373 1.00 1.09 O ATOM 590 ND2 ASN A 40 3.103 -11.568 -10.688 1.00 1.15 N ATOM 0 H ASN A 40 1.852 -7.486 -10.491 1.00 0.20 H new ATOM 0 HA ASN A 40 0.677 -9.457 -8.822 1.00 0.20 H new ATOM 0 HB2 ASN A 40 3.521 -8.892 -9.652 1.00 0.26 H new ATOM 0 HB3 ASN A 40 3.104 -10.205 -8.570 1.00 0.26 H new ATOM 0 HD21 ASN A 40 2.933 -12.200 -11.471 1.00 1.15 H new ATOM 0 HD22 ASN A 40 3.820 -11.792 -9.998 1.00 1.15 H new ATOM 597 N LYS A 41 2.122 -6.909 -7.481 1.00 0.13 N ATOM 598 CA LYS A 41 2.370 -6.152 -6.281 1.00 0.11 C ATOM 599 C LYS A 41 3.460 -6.779 -5.464 1.00 0.11 C ATOM 600 O LYS A 41 3.394 -6.886 -4.248 1.00 0.12 O ATOM 601 CB LYS A 41 1.056 -5.974 -5.565 1.00 0.11 C ATOM 602 CG LYS A 41 0.096 -5.253 -6.461 1.00 0.13 C ATOM 603 CD LYS A 41 -1.235 -5.137 -5.873 1.00 0.17 C ATOM 604 CE LYS A 41 -1.906 -3.969 -6.518 1.00 0.20 C ATOM 605 NZ LYS A 41 -1.720 -3.942 -7.991 1.00 0.66 N1+ ATOM 0 H LYS A 41 2.175 -6.348 -8.332 1.00 0.13 H new ATOM 0 HA LYS A 41 2.753 -5.157 -6.506 1.00 0.11 H new ATOM 0 HB2 LYS A 41 0.648 -6.945 -5.283 1.00 0.11 H new ATOM 0 HB3 LYS A 41 1.204 -5.411 -4.644 1.00 0.11 H new ATOM 0 HG2 LYS A 41 0.483 -4.257 -6.677 1.00 0.13 H new ATOM 0 HG3 LYS A 41 0.025 -5.780 -7.412 1.00 0.13 H new ATOM 0 HD2 LYS A 41 -1.809 -6.049 -6.038 1.00 0.17 H new ATOM 0 HD3 LYS A 41 -1.167 -4.994 -4.795 1.00 0.17 H new ATOM 0 HE2 LYS A 41 -2.972 -3.997 -6.291 1.00 0.20 H new ATOM 0 HE3 LYS A 41 -1.513 -3.047 -6.089 1.00 0.20 H new ATOM 0 HZ1 LYS A 41 -2.565 -3.534 -8.440 1.00 0.66 H new ATOM 0 HZ2 LYS A 41 -0.889 -3.362 -8.225 1.00 0.66 H new ATOM 0 HZ3 LYS A 41 -1.576 -4.911 -8.341 1.00 0.66 H new ATOM 619 N THR A 42 4.480 -7.158 -6.200 1.00 0.11 N ATOM 620 CA THR A 42 5.666 -7.775 -5.663 1.00 0.12 C ATOM 621 C THR A 42 6.818 -6.782 -5.706 1.00 0.10 C ATOM 622 O THR A 42 7.965 -7.098 -5.386 1.00 0.13 O ATOM 623 CB THR A 42 5.999 -9.013 -6.498 1.00 0.16 C ATOM 624 OG1 THR A 42 6.118 -8.652 -7.883 1.00 0.18 O ATOM 625 CG2 THR A 42 4.896 -10.034 -6.334 1.00 0.21 C ATOM 0 H THR A 42 4.506 -7.042 -7.213 1.00 0.11 H new ATOM 0 HA THR A 42 5.500 -8.072 -4.627 1.00 0.12 H new ATOM 0 HB THR A 42 6.945 -9.435 -6.159 1.00 0.16 H new ATOM 0 HG1 THR A 42 6.332 -9.449 -8.412 1.00 0.18 H new ATOM 0 HG21 THR A 42 5.128 -10.919 -6.927 1.00 0.21 H new ATOM 0 HG22 THR A 42 4.812 -10.313 -5.284 1.00 0.21 H new ATOM 0 HG23 THR A 42 3.952 -9.607 -6.673 1.00 0.21 H new ATOM 633 N ALA A 43 6.470 -5.564 -6.091 1.00 0.09 N ATOM 634 CA ALA A 43 7.427 -4.511 -6.341 1.00 0.09 C ATOM 635 C ALA A 43 6.742 -3.161 -6.237 1.00 0.07 C ATOM 636 O ALA A 43 5.575 -3.023 -6.596 1.00 0.09 O ATOM 637 CB ALA A 43 8.027 -4.697 -7.714 1.00 0.10 C ATOM 0 H ALA A 43 5.501 -5.281 -6.239 1.00 0.09 H new ATOM 0 HA ALA A 43 8.224 -4.553 -5.598 1.00 0.09 H new ATOM 0 HB1 ALA A 43 8.750 -3.904 -7.906 1.00 0.10 H new ATOM 0 HB2 ALA A 43 8.528 -5.664 -7.764 1.00 0.10 H new ATOM 0 HB3 ALA A 43 7.237 -4.658 -8.464 1.00 0.10 H new ATOM 643 N LEU A 44 7.464 -2.175 -5.732 1.00 0.06 N ATOM 644 CA LEU A 44 6.895 -0.876 -5.453 1.00 0.06 C ATOM 645 C LEU A 44 7.639 0.291 -6.095 1.00 0.08 C ATOM 646 O LEU A 44 8.870 0.323 -6.179 1.00 0.09 O ATOM 647 CB LEU A 44 6.847 -0.701 -3.962 1.00 0.06 C ATOM 648 CG LEU A 44 5.833 -1.590 -3.290 1.00 0.04 C ATOM 649 CD1 LEU A 44 6.488 -2.501 -2.293 1.00 0.05 C ATOM 650 CD2 LEU A 44 4.841 -0.743 -2.598 1.00 0.05 C ATOM 0 H LEU A 44 8.455 -2.256 -5.506 1.00 0.06 H new ATOM 0 HA LEU A 44 5.900 -0.856 -5.897 1.00 0.06 H new ATOM 0 HB2 LEU A 44 7.833 -0.908 -3.547 1.00 0.06 H new ATOM 0 HB3 LEU A 44 6.617 0.339 -3.732 1.00 0.06 H new ATOM 0 HG LEU A 44 5.350 -2.205 -4.049 1.00 0.04 H new ATOM 0 HD11 LEU A 44 5.732 -3.131 -1.824 1.00 0.05 H new ATOM 0 HD12 LEU A 44 7.220 -3.130 -2.800 1.00 0.05 H new ATOM 0 HD13 LEU A 44 6.989 -1.905 -1.530 1.00 0.05 H new ATOM 0 HD21 LEU A 44 4.101 -1.376 -2.108 1.00 0.05 H new ATOM 0 HD22 LEU A 44 5.345 -0.128 -1.852 1.00 0.05 H new ATOM 0 HD23 LEU A 44 4.344 -0.099 -3.323 1.00 0.05 H new ATOM 662 N LYS A 45 6.836 1.247 -6.526 1.00 0.10 N ATOM 663 CA LYS A 45 7.265 2.474 -7.143 1.00 0.12 C ATOM 664 C LYS A 45 7.503 3.522 -6.090 1.00 0.12 C ATOM 665 O LYS A 45 6.592 3.901 -5.359 1.00 0.14 O ATOM 666 CB LYS A 45 6.171 2.974 -8.067 1.00 0.15 C ATOM 667 CG LYS A 45 6.239 2.436 -9.474 1.00 0.26 C ATOM 668 CD LYS A 45 4.913 2.573 -10.200 1.00 1.23 C ATOM 669 CE LYS A 45 5.019 2.143 -11.655 1.00 1.55 C ATOM 670 NZ LYS A 45 3.714 2.249 -12.357 1.00 1.95 N1+ ATOM 0 H LYS A 45 5.821 1.179 -6.448 1.00 0.10 H new ATOM 0 HA LYS A 45 8.185 2.289 -7.698 1.00 0.12 H new ATOM 0 HB2 LYS A 45 5.204 2.711 -7.638 1.00 0.15 H new ATOM 0 HB3 LYS A 45 6.217 4.062 -8.106 1.00 0.15 H new ATOM 0 HG2 LYS A 45 7.012 2.968 -10.028 1.00 0.26 H new ATOM 0 HG3 LYS A 45 6.531 1.386 -9.447 1.00 0.26 H new ATOM 0 HD2 LYS A 45 4.159 1.969 -9.696 1.00 1.23 H new ATOM 0 HD3 LYS A 45 4.577 3.609 -10.151 1.00 1.23 H new ATOM 0 HE2 LYS A 45 5.757 2.762 -12.164 1.00 1.55 H new ATOM 0 HE3 LYS A 45 5.376 1.115 -11.705 1.00 1.55 H new ATOM 0 HZ1 LYS A 45 3.826 1.947 -13.346 1.00 1.95 H new ATOM 0 HZ2 LYS A 45 3.016 1.639 -11.886 1.00 1.95 H new ATOM 0 HZ3 LYS A 45 3.385 3.235 -12.331 1.00 1.95 H new ATOM 684 N ASN A 46 8.708 4.011 -6.051 1.00 0.15 N ATOM 685 CA ASN A 46 9.106 4.947 -4.998 1.00 0.15 C ATOM 686 C ASN A 46 8.480 6.325 -5.188 1.00 0.14 C ATOM 687 O ASN A 46 8.352 7.094 -4.236 1.00 0.17 O ATOM 688 CB ASN A 46 10.620 5.071 -4.873 1.00 0.22 C ATOM 689 CG ASN A 46 11.179 3.897 -4.184 1.00 0.62 C ATOM 690 OD1 ASN A 46 11.471 3.922 -2.992 1.00 1.78 O ATOM 691 ND2 ASN A 46 11.308 2.869 -4.926 1.00 0.54 N ATOM 0 H ASN A 46 9.441 3.789 -6.725 1.00 0.15 H new ATOM 0 HA ASN A 46 8.726 4.525 -4.068 1.00 0.15 H new ATOM 0 HB2 ASN A 46 11.066 5.165 -5.863 1.00 0.22 H new ATOM 0 HB3 ASN A 46 10.872 5.977 -4.322 1.00 0.22 H new ATOM 0 HD21 ASN A 46 11.673 2.000 -4.535 1.00 0.54 H new ATOM 0 HD22 ASN A 46 11.046 2.915 -5.911 1.00 0.54 H new ATOM 698 N SER A 47 8.085 6.630 -6.419 1.00 0.14 N ATOM 699 CA SER A 47 7.448 7.904 -6.730 1.00 0.16 C ATOM 700 C SER A 47 6.082 8.000 -6.056 1.00 0.13 C ATOM 701 O SER A 47 5.609 9.085 -5.706 1.00 0.17 O ATOM 702 CB SER A 47 7.303 8.040 -8.248 1.00 0.21 C ATOM 703 OG SER A 47 6.750 6.858 -8.808 1.00 1.32 O ATOM 0 H SER A 47 8.195 6.009 -7.221 1.00 0.14 H new ATOM 0 HA SER A 47 8.069 8.716 -6.352 1.00 0.16 H new ATOM 0 HB2 SER A 47 6.665 8.892 -8.482 1.00 0.21 H new ATOM 0 HB3 SER A 47 8.277 8.239 -8.695 1.00 0.21 H new ATOM 0 HG SER A 47 6.664 6.965 -9.778 1.00 1.32 H new ATOM 709 N GLN A 48 5.473 6.844 -5.860 1.00 0.10 N ATOM 710 CA GLN A 48 4.149 6.734 -5.287 1.00 0.10 C ATOM 711 C GLN A 48 4.175 6.935 -3.788 1.00 0.09 C ATOM 712 O GLN A 48 3.170 7.295 -3.199 1.00 0.10 O ATOM 713 CB GLN A 48 3.628 5.355 -5.622 1.00 0.13 C ATOM 714 CG GLN A 48 3.761 5.028 -7.100 1.00 0.15 C ATOM 715 CD GLN A 48 2.772 5.787 -7.963 1.00 0.27 C ATOM 716 OE1 GLN A 48 1.612 6.106 -7.408 1.00 0.82 O flip ATOM 717 NE2 GLN A 48 3.048 6.086 -9.123 1.00 0.49 N flip ATOM 0 H GLN A 48 5.892 5.945 -6.098 1.00 0.10 H new ATOM 0 HA GLN A 48 3.502 7.509 -5.698 1.00 0.10 H new ATOM 0 HB2 GLN A 48 4.172 4.612 -5.038 1.00 0.13 H new ATOM 0 HB3 GLN A 48 2.580 5.285 -5.330 1.00 0.13 H new ATOM 0 HG2 GLN A 48 4.774 5.259 -7.428 1.00 0.15 H new ATOM 0 HG3 GLN A 48 3.615 3.958 -7.245 1.00 0.15 H new ATOM 0 HE21 GLN A 48 3.952 5.823 -9.516 1.00 0.49 H new ATOM 0 HE22 GLN A 48 2.373 6.597 -9.692 1.00 0.49 H new ATOM 726 N PHE A 49 5.331 6.723 -3.181 1.00 0.09 N ATOM 727 CA PHE A 49 5.475 6.814 -1.731 1.00 0.09 C ATOM 728 C PHE A 49 5.036 8.175 -1.202 1.00 0.11 C ATOM 729 O PHE A 49 4.690 8.315 -0.030 1.00 0.13 O ATOM 730 CB PHE A 49 6.918 6.579 -1.303 1.00 0.09 C ATOM 731 CG PHE A 49 7.461 5.208 -1.565 1.00 0.08 C ATOM 732 CD1 PHE A 49 8.627 4.829 -0.948 1.00 0.10 C ATOM 733 CD2 PHE A 49 6.822 4.305 -2.393 1.00 0.09 C ATOM 734 CE1 PHE A 49 9.156 3.583 -1.135 1.00 0.13 C ATOM 735 CE2 PHE A 49 7.354 3.041 -2.596 1.00 0.11 C ATOM 736 CZ PHE A 49 8.526 2.682 -1.960 1.00 0.07 C ATOM 0 H PHE A 49 6.193 6.484 -3.672 1.00 0.09 H new ATOM 0 HA PHE A 49 4.832 6.039 -1.312 1.00 0.09 H new ATOM 0 HB2 PHE A 49 7.551 7.304 -1.814 1.00 0.09 H new ATOM 0 HB3 PHE A 49 6.998 6.783 -0.235 1.00 0.09 H new ATOM 0 HD1 PHE A 49 9.136 5.529 -0.302 1.00 0.10 H new ATOM 0 HD2 PHE A 49 5.902 4.586 -2.885 1.00 0.09 H new ATOM 0 HE1 PHE A 49 10.071 3.306 -0.633 1.00 0.13 H new ATOM 0 HE2 PHE A 49 6.854 2.340 -3.248 1.00 0.11 H new ATOM 0 HZ PHE A 49 8.946 1.698 -2.110 1.00 0.07 H new ATOM 746 N ASP A 50 5.045 9.171 -2.077 1.00 0.11 N ATOM 747 CA ASP A 50 4.665 10.527 -1.708 1.00 0.15 C ATOM 748 C ASP A 50 3.163 10.583 -1.516 1.00 0.15 C ATOM 749 O ASP A 50 2.628 11.400 -0.768 1.00 0.20 O ATOM 750 CB ASP A 50 5.088 11.499 -2.806 1.00 0.19 C ATOM 751 CG ASP A 50 4.799 12.942 -2.448 1.00 0.29 C ATOM 752 OD1 ASP A 50 3.813 13.503 -2.971 1.00 0.41 O ATOM 753 OD2 ASP A 50 5.556 13.519 -1.641 1.00 0.36 O1- ATOM 0 H ASP A 50 5.314 9.063 -3.055 1.00 0.11 H new ATOM 0 HA ASP A 50 5.162 10.810 -0.780 1.00 0.15 H new ATOM 0 HB2 ASP A 50 6.155 11.383 -2.998 1.00 0.19 H new ATOM 0 HB3 ASP A 50 4.568 11.246 -3.730 1.00 0.19 H new ATOM 758 N LYS A 51 2.505 9.662 -2.189 1.00 0.11 N ATOM 759 CA LYS A 51 1.066 9.547 -2.170 1.00 0.11 C ATOM 760 C LYS A 51 0.645 8.499 -1.164 1.00 0.10 C ATOM 761 O LYS A 51 -0.493 8.081 -1.166 1.00 0.11 O ATOM 762 CB LYS A 51 0.571 9.159 -3.553 1.00 0.13 C ATOM 763 CG LYS A 51 1.600 9.397 -4.630 1.00 0.14 C ATOM 764 CD LYS A 51 0.998 9.379 -6.000 1.00 0.49 C ATOM 765 CE LYS A 51 1.849 10.150 -6.984 1.00 0.45 C ATOM 766 NZ LYS A 51 1.206 10.246 -8.321 1.00 1.47 N1+ ATOM 0 H LYS A 51 2.964 8.963 -2.773 1.00 0.11 H new ATOM 0 HA LYS A 51 0.633 10.506 -1.885 1.00 0.11 H new ATOM 0 HB2 LYS A 51 0.290 8.106 -3.551 1.00 0.13 H new ATOM 0 HB3 LYS A 51 -0.329 9.728 -3.785 1.00 0.13 H new ATOM 0 HG2 LYS A 51 2.085 10.358 -4.461 1.00 0.14 H new ATOM 0 HG3 LYS A 51 2.375 8.633 -4.565 1.00 0.14 H new ATOM 0 HD2 LYS A 51 0.890 8.349 -6.339 1.00 0.49 H new ATOM 0 HD3 LYS A 51 -0.003 9.810 -5.966 1.00 0.49 H new ATOM 0 HE2 LYS A 51 2.032 11.152 -6.597 1.00 0.45 H new ATOM 0 HE3 LYS A 51 2.820 9.664 -7.083 1.00 0.45 H new ATOM 0 HZ1 LYS A 51 1.822 10.782 -8.965 1.00 1.47 H new ATOM 0 HZ2 LYS A 51 1.054 9.291 -8.703 1.00 1.47 H new ATOM 0 HZ3 LYS A 51 0.291 10.733 -8.232 1.00 1.47 H new ATOM 780 N LEU A 52 1.575 8.018 -0.349 1.00 0.09 N ATOM 781 CA LEU A 52 1.231 7.042 0.669 1.00 0.08 C ATOM 782 C LEU A 52 0.343 7.673 1.727 1.00 0.09 C ATOM 783 O LEU A 52 -0.614 7.063 2.195 1.00 0.09 O ATOM 784 CB LEU A 52 2.481 6.473 1.314 1.00 0.08 C ATOM 785 CG LEU A 52 2.344 5.075 1.885 1.00 0.08 C ATOM 786 CD1 LEU A 52 2.492 5.121 3.378 1.00 0.07 C ATOM 787 CD2 LEU A 52 1.028 4.416 1.486 1.00 0.08 C ATOM 0 H LEU A 52 2.559 8.285 -0.374 1.00 0.09 H new ATOM 0 HA LEU A 52 0.688 6.228 0.189 1.00 0.08 H new ATOM 0 HB2 LEU A 52 3.280 6.467 0.573 1.00 0.08 H new ATOM 0 HB3 LEU A 52 2.793 7.144 2.114 1.00 0.08 H new ATOM 0 HG LEU A 52 3.140 4.460 1.464 1.00 0.08 H new ATOM 0 HD11 LEU A 52 2.393 4.115 3.785 1.00 0.07 H new ATOM 0 HD12 LEU A 52 3.473 5.521 3.634 1.00 0.07 H new ATOM 0 HD13 LEU A 52 1.718 5.761 3.801 1.00 0.07 H new ATOM 0 HD21 LEU A 52 0.976 3.417 1.918 1.00 0.08 H new ATOM 0 HD22 LEU A 52 0.195 5.015 1.854 1.00 0.08 H new ATOM 0 HD23 LEU A 52 0.971 4.345 0.400 1.00 0.08 H new ATOM 799 N SER A 53 0.656 8.903 2.098 1.00 0.10 N ATOM 800 CA SER A 53 -0.206 9.657 2.987 1.00 0.11 C ATOM 801 C SER A 53 -1.524 9.940 2.276 1.00 0.11 C ATOM 802 O SER A 53 -2.563 10.142 2.900 1.00 0.13 O ATOM 803 CB SER A 53 0.484 10.957 3.401 1.00 0.14 C ATOM 804 OG SER A 53 1.804 10.701 3.855 1.00 1.25 O ATOM 0 H SER A 53 1.497 9.397 1.798 1.00 0.10 H new ATOM 0 HA SER A 53 -0.408 9.081 3.890 1.00 0.11 H new ATOM 0 HB2 SER A 53 0.512 11.645 2.556 1.00 0.14 H new ATOM 0 HB3 SER A 53 -0.089 11.444 4.190 1.00 0.14 H new ATOM 0 HG SER A 53 2.230 11.545 4.114 1.00 1.25 H new ATOM 810 N GLN A 54 -1.462 9.920 0.952 1.00 0.10 N ATOM 811 CA GLN A 54 -2.624 10.072 0.117 1.00 0.11 C ATOM 812 C GLN A 54 -3.399 8.762 0.042 1.00 0.09 C ATOM 813 O GLN A 54 -4.612 8.750 0.007 1.00 0.10 O ATOM 814 CB GLN A 54 -2.194 10.497 -1.259 1.00 0.12 C ATOM 815 CG GLN A 54 -3.338 10.676 -2.224 1.00 0.17 C ATOM 816 CD GLN A 54 -3.422 12.069 -2.794 1.00 0.69 C ATOM 817 OE1 GLN A 54 -4.079 12.950 -2.240 1.00 1.24 O ATOM 818 NE2 GLN A 54 -2.766 12.269 -3.915 1.00 0.70 N ATOM 0 H GLN A 54 -0.593 9.796 0.432 1.00 0.10 H new ATOM 0 HA GLN A 54 -3.276 10.833 0.546 1.00 0.11 H new ATOM 0 HB2 GLN A 54 -1.643 11.435 -1.184 1.00 0.12 H new ATOM 0 HB3 GLN A 54 -1.505 9.754 -1.660 1.00 0.12 H new ATOM 0 HG2 GLN A 54 -3.231 9.962 -3.041 1.00 0.17 H new ATOM 0 HG3 GLN A 54 -4.273 10.441 -1.716 1.00 0.17 H new ATOM 0 HE21 GLN A 54 -2.235 11.508 -4.338 1.00 0.70 H new ATOM 0 HE22 GLN A 54 -2.788 13.185 -4.362 1.00 0.70 H new ATOM 827 N LEU A 55 -2.669 7.662 0.013 1.00 0.08 N ATOM 828 CA LEU A 55 -3.232 6.334 0.041 1.00 0.07 C ATOM 829 C LEU A 55 -3.886 6.124 1.387 1.00 0.07 C ATOM 830 O LEU A 55 -4.853 5.382 1.526 1.00 0.08 O ATOM 831 CB LEU A 55 -2.103 5.337 -0.195 1.00 0.06 C ATOM 832 CG LEU A 55 -2.413 4.171 -1.122 1.00 0.06 C ATOM 833 CD1 LEU A 55 -2.985 3.006 -0.341 1.00 0.06 C ATOM 834 CD2 LEU A 55 -3.366 4.597 -2.227 1.00 0.10 C ATOM 0 H LEU A 55 -1.650 7.672 -0.031 1.00 0.08 H new ATOM 0 HA LEU A 55 -3.986 6.196 -0.733 1.00 0.07 H new ATOM 0 HB2 LEU A 55 -1.248 5.878 -0.601 1.00 0.06 H new ATOM 0 HB3 LEU A 55 -1.796 4.934 0.770 1.00 0.06 H new ATOM 0 HG LEU A 55 -1.481 3.848 -1.585 1.00 0.06 H new ATOM 0 HD11 LEU A 55 -3.200 2.182 -1.022 1.00 0.06 H new ATOM 0 HD12 LEU A 55 -2.262 2.680 0.407 1.00 0.06 H new ATOM 0 HD13 LEU A 55 -3.905 3.317 0.155 1.00 0.06 H new ATOM 0 HD21 LEU A 55 -3.573 3.747 -2.877 1.00 0.10 H new ATOM 0 HD22 LEU A 55 -4.298 4.952 -1.787 1.00 0.10 H new ATOM 0 HD23 LEU A 55 -2.912 5.398 -2.811 1.00 0.10 H new ATOM 846 N LYS A 56 -3.362 6.837 2.369 1.00 0.07 N ATOM 847 CA LYS A 56 -3.949 6.861 3.690 1.00 0.08 C ATOM 848 C LYS A 56 -5.156 7.761 3.660 1.00 0.09 C ATOM 849 O LYS A 56 -6.129 7.548 4.359 1.00 0.12 O ATOM 850 CB LYS A 56 -2.942 7.378 4.718 1.00 0.10 C ATOM 851 CG LYS A 56 -3.381 7.197 6.164 1.00 0.11 C ATOM 852 CD LYS A 56 -4.448 6.124 6.294 1.00 0.11 C ATOM 853 CE LYS A 56 -4.759 5.819 7.744 1.00 0.20 C ATOM 854 NZ LYS A 56 -5.350 6.993 8.442 1.00 0.82 N1+ ATOM 0 H LYS A 56 -2.524 7.410 2.271 1.00 0.07 H new ATOM 0 HA LYS A 56 -4.238 5.850 3.977 1.00 0.08 H new ATOM 0 HB2 LYS A 56 -1.992 6.864 4.571 1.00 0.10 H new ATOM 0 HB3 LYS A 56 -2.763 8.437 4.534 1.00 0.10 H new ATOM 0 HG2 LYS A 56 -2.519 6.930 6.776 1.00 0.11 H new ATOM 0 HG3 LYS A 56 -3.765 8.142 6.549 1.00 0.11 H new ATOM 0 HD2 LYS A 56 -5.356 6.450 5.787 1.00 0.11 H new ATOM 0 HD3 LYS A 56 -4.113 5.215 5.794 1.00 0.11 H new ATOM 0 HE2 LYS A 56 -5.450 4.978 7.798 1.00 0.20 H new ATOM 0 HE3 LYS A 56 -3.846 5.514 8.255 1.00 0.20 H new ATOM 0 HZ1 LYS A 56 -5.779 6.685 9.338 1.00 0.82 H new ATOM 0 HZ2 LYS A 56 -4.605 7.692 8.638 1.00 0.82 H new ATOM 0 HZ3 LYS A 56 -6.080 7.424 7.839 1.00 0.82 H new ATOM 868 N THR A 57 -5.065 8.756 2.822 1.00 0.09 N ATOM 869 CA THR A 57 -6.125 9.693 2.609 1.00 0.10 C ATOM 870 C THR A 57 -7.287 9.015 1.903 1.00 0.09 C ATOM 871 O THR A 57 -8.441 9.247 2.225 1.00 0.11 O ATOM 872 CB THR A 57 -5.596 10.878 1.788 1.00 0.11 C ATOM 873 OG1 THR A 57 -5.479 12.053 2.595 1.00 0.14 O ATOM 874 CG2 THR A 57 -6.444 11.145 0.570 1.00 0.12 C ATOM 0 H THR A 57 -4.235 8.939 2.259 1.00 0.09 H new ATOM 0 HA THR A 57 -6.486 10.065 3.568 1.00 0.10 H new ATOM 0 HB THR A 57 -4.601 10.604 1.437 1.00 0.11 H new ATOM 0 HG1 THR A 57 -5.139 12.792 2.049 1.00 0.14 H new ATOM 0 HG21 THR A 57 -6.033 11.991 0.019 1.00 0.12 H new ATOM 0 HG22 THR A 57 -6.449 10.263 -0.070 1.00 0.12 H new ATOM 0 HG23 THR A 57 -7.464 11.374 0.880 1.00 0.12 H new ATOM 882 N LEU A 58 -6.957 8.175 0.942 1.00 0.09 N ATOM 883 CA LEU A 58 -7.924 7.423 0.196 1.00 0.09 C ATOM 884 C LEU A 58 -8.511 6.330 1.043 1.00 0.09 C ATOM 885 O LEU A 58 -9.702 6.080 1.001 1.00 0.12 O ATOM 886 CB LEU A 58 -7.220 6.882 -1.015 1.00 0.11 C ATOM 887 CG LEU A 58 -6.712 7.975 -1.923 1.00 0.11 C ATOM 888 CD1 LEU A 58 -5.507 7.493 -2.701 1.00 0.13 C ATOM 889 CD2 LEU A 58 -7.831 8.453 -2.831 1.00 0.16 C ATOM 0 H LEU A 58 -5.993 7.999 0.660 1.00 0.09 H new ATOM 0 HA LEU A 58 -8.761 8.050 -0.113 1.00 0.09 H new ATOM 0 HB2 LEU A 58 -6.383 6.260 -0.697 1.00 0.11 H new ATOM 0 HB3 LEU A 58 -7.902 6.239 -1.571 1.00 0.11 H new ATOM 0 HG LEU A 58 -6.387 8.827 -1.326 1.00 0.11 H new ATOM 0 HD11 LEU A 58 -5.151 8.292 -3.352 1.00 0.13 H new ATOM 0 HD12 LEU A 58 -4.715 7.210 -2.007 1.00 0.13 H new ATOM 0 HD13 LEU A 58 -5.786 6.630 -3.305 1.00 0.13 H new ATOM 0 HD21 LEU A 58 -7.458 9.242 -3.484 1.00 0.16 H new ATOM 0 HD22 LEU A 58 -8.189 7.620 -3.436 1.00 0.16 H new ATOM 0 HD23 LEU A 58 -8.650 8.840 -2.226 1.00 0.16 H new ATOM 901 N LEU A 59 -7.670 5.696 1.823 1.00 0.07 N ATOM 902 CA LEU A 59 -8.135 4.783 2.847 1.00 0.07 C ATOM 903 C LEU A 59 -8.984 5.557 3.840 1.00 0.09 C ATOM 904 O LEU A 59 -9.981 5.071 4.332 1.00 0.11 O ATOM 905 CB LEU A 59 -6.936 4.163 3.549 1.00 0.07 C ATOM 906 CG LEU A 59 -7.190 2.826 4.231 1.00 0.08 C ATOM 907 CD1 LEU A 59 -7.216 2.991 5.711 1.00 0.09 C ATOM 908 CD2 LEU A 59 -8.498 2.238 3.793 1.00 0.08 C ATOM 0 H LEU A 59 -6.656 5.794 1.771 1.00 0.07 H new ATOM 0 HA LEU A 59 -8.733 3.987 2.403 1.00 0.07 H new ATOM 0 HB2 LEU A 59 -6.138 4.032 2.818 1.00 0.07 H new ATOM 0 HB3 LEU A 59 -6.571 4.868 4.296 1.00 0.07 H new ATOM 0 HG LEU A 59 -6.379 2.156 3.946 1.00 0.08 H new ATOM 0 HD11 LEU A 59 -7.399 2.025 6.182 1.00 0.09 H new ATOM 0 HD12 LEU A 59 -6.258 3.384 6.050 1.00 0.09 H new ATOM 0 HD13 LEU A 59 -8.011 3.685 5.986 1.00 0.09 H new ATOM 0 HD21 LEU A 59 -8.654 1.283 4.295 1.00 0.08 H new ATOM 0 HD22 LEU A 59 -9.308 2.920 4.050 1.00 0.08 H new ATOM 0 HD23 LEU A 59 -8.484 2.082 2.714 1.00 0.08 H new ATOM 920 N ASP A 60 -8.576 6.776 4.114 1.00 0.09 N ATOM 921 CA ASP A 60 -9.359 7.695 4.924 1.00 0.11 C ATOM 922 C ASP A 60 -10.654 8.040 4.227 1.00 0.12 C ATOM 923 O ASP A 60 -11.605 8.514 4.840 1.00 0.16 O ATOM 924 CB ASP A 60 -8.575 8.972 5.197 1.00 0.17 C ATOM 925 CG ASP A 60 -8.285 9.160 6.672 1.00 0.42 C ATOM 926 OD1 ASP A 60 -7.345 8.517 7.185 1.00 0.66 O ATOM 927 OD2 ASP A 60 -8.984 9.968 7.325 1.00 0.66 O1- ATOM 0 H ASP A 60 -7.692 7.163 3.783 1.00 0.09 H new ATOM 0 HA ASP A 60 -9.580 7.204 5.872 1.00 0.11 H new ATOM 0 HB2 ASP A 60 -7.636 8.945 4.644 1.00 0.17 H new ATOM 0 HB3 ASP A 60 -9.138 9.829 4.827 1.00 0.17 H new ATOM 932 N LYS A 61 -10.675 7.814 2.934 1.00 0.12 N ATOM 933 CA LYS A 61 -11.878 7.971 2.170 1.00 0.14 C ATOM 934 C LYS A 61 -12.729 6.733 2.304 1.00 0.12 C ATOM 935 O LYS A 61 -13.944 6.765 2.152 1.00 0.17 O ATOM 936 CB LYS A 61 -11.545 8.265 0.718 1.00 0.19 C ATOM 937 CG LYS A 61 -10.787 9.552 0.578 1.00 0.25 C ATOM 938 CD LYS A 61 -10.900 10.136 -0.822 1.00 0.39 C ATOM 939 CE LYS A 61 -10.094 11.419 -0.957 1.00 1.20 C ATOM 940 NZ LYS A 61 -10.270 12.052 -2.290 1.00 1.92 N1+ ATOM 0 H LYS A 61 -9.863 7.519 2.391 1.00 0.12 H new ATOM 0 HA LYS A 61 -12.446 8.818 2.555 1.00 0.14 H new ATOM 0 HB2 LYS A 61 -10.954 7.447 0.306 1.00 0.19 H new ATOM 0 HB3 LYS A 61 -12.465 8.318 0.136 1.00 0.19 H new ATOM 0 HG2 LYS A 61 -11.164 10.274 1.303 1.00 0.25 H new ATOM 0 HG3 LYS A 61 -9.737 9.381 0.815 1.00 0.25 H new ATOM 0 HD2 LYS A 61 -10.549 9.406 -1.551 1.00 0.39 H new ATOM 0 HD3 LYS A 61 -11.947 10.337 -1.050 1.00 0.39 H new ATOM 0 HE2 LYS A 61 -10.397 12.121 -0.180 1.00 1.20 H new ATOM 0 HE3 LYS A 61 -9.038 11.202 -0.796 1.00 1.20 H new ATOM 0 HZ1 LYS A 61 -9.703 12.923 -2.338 1.00 1.92 H new ATOM 0 HZ2 LYS A 61 -9.956 11.393 -3.031 1.00 1.92 H new ATOM 0 HZ3 LYS A 61 -11.274 12.284 -2.435 1.00 1.92 H new ATOM 954 N LEU A 62 -12.068 5.661 2.668 1.00 0.10 N ATOM 955 CA LEU A 62 -12.723 4.385 2.888 1.00 0.11 C ATOM 956 C LEU A 62 -13.231 4.372 4.292 1.00 0.12 C ATOM 957 O LEU A 62 -14.140 3.630 4.645 1.00 0.14 O ATOM 958 CB LEU A 62 -11.766 3.203 2.694 1.00 0.11 C ATOM 959 CG LEU A 62 -11.557 2.752 1.254 1.00 0.11 C ATOM 960 CD1 LEU A 62 -12.741 3.152 0.434 1.00 0.13 C ATOM 961 CD2 LEU A 62 -10.298 3.322 0.656 1.00 0.11 C ATOM 0 H LEU A 62 -11.060 5.644 2.821 1.00 0.10 H new ATOM 0 HA LEU A 62 -13.529 4.276 2.162 1.00 0.11 H new ATOM 0 HB2 LEU A 62 -10.797 3.471 3.116 1.00 0.11 H new ATOM 0 HB3 LEU A 62 -12.142 2.357 3.270 1.00 0.11 H new ATOM 0 HG LEU A 62 -11.450 1.667 1.255 1.00 0.11 H new ATOM 0 HD11 LEU A 62 -12.595 2.831 -0.597 1.00 0.13 H new ATOM 0 HD12 LEU A 62 -13.638 2.682 0.837 1.00 0.13 H new ATOM 0 HD13 LEU A 62 -12.855 4.236 0.464 1.00 0.13 H new ATOM 0 HD21 LEU A 62 -10.192 2.972 -0.371 1.00 0.11 H new ATOM 0 HD22 LEU A 62 -10.351 4.411 0.665 1.00 0.11 H new ATOM 0 HD23 LEU A 62 -9.438 2.996 1.241 1.00 0.11 H new ATOM 973 N GLU A 63 -12.566 5.178 5.087 1.00 0.11 N ATOM 974 CA GLU A 63 -12.896 5.381 6.470 1.00 0.14 C ATOM 975 C GLU A 63 -14.377 5.520 6.710 1.00 0.16 C ATOM 976 O GLU A 63 -15.063 6.302 6.051 1.00 0.20 O ATOM 977 CB GLU A 63 -12.177 6.583 6.979 1.00 0.16 C ATOM 978 CG GLU A 63 -10.917 6.193 7.686 1.00 0.17 C ATOM 979 CD GLU A 63 -11.156 5.742 9.111 1.00 0.85 C ATOM 980 OE1 GLU A 63 -10.656 6.411 10.035 1.00 1.29 O ATOM 981 OE2 GLU A 63 -11.841 4.716 9.311 1.00 1.75 O1- ATOM 0 H GLU A 63 -11.761 5.722 4.777 1.00 0.11 H new ATOM 0 HA GLU A 63 -12.578 4.491 7.013 1.00 0.14 H new ATOM 0 HB2 GLU A 63 -11.942 7.249 6.149 1.00 0.16 H new ATOM 0 HB3 GLU A 63 -12.824 7.137 7.659 1.00 0.16 H new ATOM 0 HG2 GLU A 63 -10.430 5.390 7.133 1.00 0.17 H new ATOM 0 HG3 GLU A 63 -10.231 7.040 7.689 1.00 0.17 H new ATOM 988 N GLY A 64 -14.862 4.748 7.655 1.00 0.18 N ATOM 989 CA GLY A 64 -16.260 4.760 7.957 1.00 0.20 C ATOM 990 C GLY A 64 -17.003 3.702 7.181 1.00 0.20 C ATOM 991 O GLY A 64 -18.112 3.327 7.548 1.00 0.26 O ATOM 0 H GLY A 64 -14.305 4.109 8.222 1.00 0.18 H new ATOM 0 HA2 GLY A 64 -16.404 4.597 9.025 1.00 0.20 H new ATOM 0 HA3 GLY A 64 -16.675 5.741 7.725 1.00 0.20 H new ATOM 995 N SER A 65 -16.379 3.206 6.122 1.00 0.16 N ATOM 996 CA SER A 65 -17.006 2.212 5.263 1.00 0.16 C ATOM 997 C SER A 65 -16.317 0.861 5.444 1.00 0.18 C ATOM 998 O SER A 65 -15.212 0.792 5.971 1.00 0.25 O ATOM 999 CB SER A 65 -16.931 2.679 3.809 1.00 0.19 C ATOM 1000 OG SER A 65 -17.264 4.051 3.708 1.00 0.27 O ATOM 0 H SER A 65 -15.438 3.476 5.837 1.00 0.16 H new ATOM 0 HA SER A 65 -18.055 2.095 5.536 1.00 0.16 H new ATOM 0 HB2 SER A 65 -15.926 2.514 3.420 1.00 0.19 H new ATOM 0 HB3 SER A 65 -17.612 2.088 3.196 1.00 0.19 H new ATOM 0 HG SER A 65 -17.209 4.333 2.771 1.00 0.27 H new ATOM 1006 N ARG A 66 -16.969 -0.209 5.016 1.00 0.21 N ATOM 1007 CA ARG A 66 -16.426 -1.559 5.170 1.00 0.22 C ATOM 1008 C ARG A 66 -15.171 -1.769 4.332 1.00 0.21 C ATOM 1009 O ARG A 66 -14.294 -2.551 4.695 1.00 0.24 O ATOM 1010 CB ARG A 66 -17.472 -2.578 4.769 1.00 0.26 C ATOM 1011 CG ARG A 66 -17.824 -2.486 3.315 1.00 0.47 C ATOM 1012 CD ARG A 66 -18.536 -3.727 2.847 1.00 0.47 C ATOM 1013 NE ARG A 66 -17.659 -4.900 2.836 1.00 1.46 N ATOM 1014 CZ ARG A 66 -18.058 -6.126 2.496 1.00 1.87 C ATOM 1015 NH1 ARG A 66 -19.311 -6.334 2.108 1.00 1.50 N1+ ATOM 1016 NH2 ARG A 66 -17.199 -7.140 2.530 1.00 3.05 N ATOM 0 H ARG A 66 -17.879 -0.173 4.557 1.00 0.21 H new ATOM 0 HA ARG A 66 -16.155 -1.686 6.218 1.00 0.22 H new ATOM 0 HB2 ARG A 66 -17.104 -3.580 4.989 1.00 0.26 H new ATOM 0 HB3 ARG A 66 -18.370 -2.430 5.369 1.00 0.26 H new ATOM 0 HG2 ARG A 66 -18.457 -1.615 3.146 1.00 0.47 H new ATOM 0 HG3 ARG A 66 -16.918 -2.340 2.727 1.00 0.47 H new ATOM 0 HD2 ARG A 66 -19.390 -3.920 3.497 1.00 0.47 H new ATOM 0 HD3 ARG A 66 -18.930 -3.561 1.844 1.00 0.47 H new ATOM 0 HE ARG A 66 -16.684 -4.771 3.105 1.00 1.46 H new ATOM 0 HH11 ARG A 66 -19.969 -5.556 2.070 1.00 1.50 H new ATOM 0 HH12 ARG A 66 -19.615 -7.272 1.848 1.00 1.50 H new ATOM 0 HH21 ARG A 66 -16.233 -6.981 2.817 1.00 3.05 H new ATOM 0 HH22 ARG A 66 -17.506 -8.077 2.270 1.00 3.05 H new ATOM 1030 N GLU A 67 -15.095 -1.057 3.219 1.00 0.19 N ATOM 1031 CA GLU A 67 -13.965 -1.145 2.307 1.00 0.18 C ATOM 1032 C GLU A 67 -12.708 -0.792 3.037 1.00 0.15 C ATOM 1033 O GLU A 67 -11.669 -1.393 2.845 1.00 0.14 O ATOM 1034 CB GLU A 67 -14.195 -0.175 1.181 1.00 0.19 C ATOM 1035 CG GLU A 67 -14.132 -0.790 -0.176 1.00 0.33 C ATOM 1036 CD GLU A 67 -12.730 -0.970 -0.723 1.00 1.54 C ATOM 1037 OE1 GLU A 67 -12.538 -1.872 -1.575 1.00 1.70 O ATOM 1038 OE2 GLU A 67 -11.826 -0.217 -0.323 1.00 2.51 O1- ATOM 0 H GLU A 67 -15.817 -0.400 2.922 1.00 0.19 H new ATOM 0 HA GLU A 67 -13.869 -2.157 1.913 1.00 0.18 H new ATOM 0 HB2 GLU A 67 -15.171 0.291 1.312 1.00 0.19 H new ATOM 0 HB3 GLU A 67 -13.451 0.620 1.243 1.00 0.19 H new ATOM 0 HG2 GLU A 67 -14.622 -1.763 -0.143 1.00 0.33 H new ATOM 0 HG3 GLU A 67 -14.701 -0.170 -0.868 1.00 0.33 H new ATOM 1045 N HIS A 68 -12.864 0.178 3.900 1.00 0.14 N ATOM 1046 CA HIS A 68 -11.805 0.665 4.766 1.00 0.13 C ATOM 1047 C HIS A 68 -10.986 -0.437 5.353 1.00 0.14 C ATOM 1048 O HIS A 68 -9.797 -0.332 5.423 1.00 0.13 O ATOM 1049 CB HIS A 68 -12.376 1.421 5.927 1.00 0.15 C ATOM 1050 CG HIS A 68 -11.325 2.159 6.653 1.00 0.15 C ATOM 1051 ND1 HIS A 68 -10.616 3.199 6.244 1.00 0.17 N flip ATOM 1052 CD2 HIS A 68 -10.846 1.828 7.895 1.00 0.14 C flip ATOM 1053 CE1 HIS A 68 -9.713 3.495 7.211 1.00 0.17 C flip ATOM 1054 NE2 HIS A 68 -9.867 2.658 8.197 1.00 0.15 N flip ATOM 0 H HIS A 68 -13.750 0.667 4.028 1.00 0.14 H new ATOM 0 HA HIS A 68 -11.182 1.296 4.132 1.00 0.13 H new ATOM 0 HB2 HIS A 68 -13.135 2.119 5.572 1.00 0.15 H new ATOM 0 HB3 HIS A 68 -12.873 0.728 6.606 1.00 0.15 H new ATOM 0 HD1 HIS A 68 -10.729 3.691 5.358 1.00 0.17 H new ATOM 0 HD2 HIS A 68 -11.209 1.025 8.519 1.00 0.14 H new ATOM 0 HE1 HIS A 68 -8.986 4.293 7.170 1.00 0.17 H new ATOM 1063 N THR A 69 -11.647 -1.444 5.833 1.00 0.15 N ATOM 1064 CA THR A 69 -10.984 -2.580 6.437 1.00 0.16 C ATOM 1065 C THR A 69 -10.008 -3.206 5.478 1.00 0.15 C ATOM 1066 O THR A 69 -8.820 -3.362 5.740 1.00 0.15 O ATOM 1067 CB THR A 69 -12.016 -3.631 6.741 1.00 0.19 C ATOM 1068 OG1 THR A 69 -12.945 -3.172 7.734 1.00 0.22 O ATOM 1069 CG2 THR A 69 -11.353 -4.918 7.164 1.00 0.21 C ATOM 0 H THR A 69 -12.665 -1.511 5.822 1.00 0.15 H new ATOM 0 HA THR A 69 -10.464 -2.234 7.331 1.00 0.16 H new ATOM 0 HB THR A 69 -12.582 -3.827 5.830 1.00 0.19 H new ATOM 0 HG1 THR A 69 -13.606 -3.873 7.912 1.00 0.22 H new ATOM 0 HG21 THR A 69 -12.116 -5.666 7.380 1.00 0.21 H new ATOM 0 HG22 THR A 69 -10.709 -5.277 6.361 1.00 0.21 H new ATOM 0 HG23 THR A 69 -10.754 -4.742 8.058 1.00 0.21 H new ATOM 1077 N LEU A 70 -10.574 -3.512 4.352 1.00 0.15 N ATOM 1078 CA LEU A 70 -9.943 -4.209 3.283 1.00 0.16 C ATOM 1079 C LEU A 70 -8.851 -3.353 2.784 1.00 0.13 C ATOM 1080 O LEU A 70 -7.719 -3.764 2.600 1.00 0.12 O ATOM 1081 CB LEU A 70 -11.033 -4.461 2.225 1.00 0.18 C ATOM 1082 CG LEU A 70 -10.605 -4.696 0.775 1.00 0.20 C ATOM 1083 CD1 LEU A 70 -10.406 -3.377 0.048 1.00 0.19 C ATOM 1084 CD2 LEU A 70 -9.361 -5.565 0.719 1.00 0.21 C ATOM 0 H LEU A 70 -11.543 -3.267 4.146 1.00 0.15 H new ATOM 0 HA LEU A 70 -9.510 -5.166 3.573 1.00 0.16 H new ATOM 0 HB2 LEU A 70 -11.610 -5.329 2.545 1.00 0.18 H new ATOM 0 HB3 LEU A 70 -11.709 -3.606 2.236 1.00 0.18 H new ATOM 0 HG LEU A 70 -11.403 -5.231 0.260 1.00 0.20 H new ATOM 0 HD11 LEU A 70 -10.102 -3.571 -0.981 1.00 0.19 H new ATOM 0 HD12 LEU A 70 -11.340 -2.816 0.051 1.00 0.19 H new ATOM 0 HD13 LEU A 70 -9.633 -2.797 0.552 1.00 0.19 H new ATOM 0 HD21 LEU A 70 -9.072 -5.721 -0.321 1.00 0.21 H new ATOM 0 HD22 LEU A 70 -8.548 -5.071 1.251 1.00 0.21 H new ATOM 0 HD23 LEU A 70 -9.568 -6.528 1.186 1.00 0.21 H new ATOM 1096 N ALA A 71 -9.211 -2.142 2.665 1.00 0.11 N ATOM 1097 CA ALA A 71 -8.389 -1.165 2.084 1.00 0.09 C ATOM 1098 C ALA A 71 -7.375 -0.657 3.072 1.00 0.07 C ATOM 1099 O ALA A 71 -6.369 -0.118 2.692 1.00 0.06 O ATOM 1100 CB ALA A 71 -9.274 -0.081 1.580 1.00 0.10 C ATOM 0 H ALA A 71 -10.115 -1.790 2.979 1.00 0.11 H new ATOM 0 HA ALA A 71 -7.816 -1.583 1.256 1.00 0.09 H new ATOM 0 HB1 ALA A 71 -8.668 0.699 1.120 1.00 0.10 H new ATOM 0 HB2 ALA A 71 -9.963 -0.488 0.840 1.00 0.10 H new ATOM 0 HB3 ALA A 71 -9.840 0.342 2.410 1.00 0.10 H new ATOM 1106 N LYS A 72 -7.642 -0.832 4.345 1.00 0.08 N ATOM 1107 CA LYS A 72 -6.691 -0.545 5.360 1.00 0.09 C ATOM 1108 C LYS A 72 -5.722 -1.658 5.352 1.00 0.10 C ATOM 1109 O LYS A 72 -4.532 -1.477 5.530 1.00 0.10 O ATOM 1110 CB LYS A 72 -7.356 -0.481 6.700 1.00 0.11 C ATOM 1111 CG LYS A 72 -6.397 -0.105 7.780 1.00 0.14 C ATOM 1112 CD LYS A 72 -7.072 0.759 8.801 1.00 0.17 C ATOM 1113 CE LYS A 72 -6.372 0.695 10.151 1.00 0.22 C ATOM 1114 NZ LYS A 72 -4.963 1.168 10.077 1.00 1.35 N1+ ATOM 0 H LYS A 72 -8.535 -1.180 4.694 1.00 0.08 H new ATOM 0 HA LYS A 72 -6.210 0.416 5.176 1.00 0.09 H new ATOM 0 HB2 LYS A 72 -8.169 0.244 6.668 1.00 0.11 H new ATOM 0 HB3 LYS A 72 -7.801 -1.449 6.931 1.00 0.11 H new ATOM 0 HG2 LYS A 72 -6.006 -1.004 8.257 1.00 0.14 H new ATOM 0 HG3 LYS A 72 -5.546 0.425 7.351 1.00 0.14 H new ATOM 0 HD2 LYS A 72 -7.089 1.791 8.449 1.00 0.17 H new ATOM 0 HD3 LYS A 72 -8.109 0.444 8.915 1.00 0.17 H new ATOM 0 HE2 LYS A 72 -6.920 1.302 10.871 1.00 0.22 H new ATOM 0 HE3 LYS A 72 -6.390 -0.331 10.519 1.00 0.22 H new ATOM 0 HZ1 LYS A 72 -4.516 1.075 11.011 1.00 1.35 H new ATOM 0 HZ2 LYS A 72 -4.440 0.595 9.384 1.00 1.35 H new ATOM 0 HZ3 LYS A 72 -4.947 2.166 9.783 1.00 1.35 H new ATOM 1128 N SER A 73 -6.252 -2.829 5.101 1.00 0.10 N ATOM 1129 CA SER A 73 -5.404 -3.977 5.037 1.00 0.12 C ATOM 1130 C SER A 73 -4.670 -3.998 3.698 1.00 0.11 C ATOM 1131 O SER A 73 -3.743 -4.779 3.502 1.00 0.13 O ATOM 1132 CB SER A 73 -6.161 -5.289 5.306 1.00 0.16 C ATOM 1133 OG SER A 73 -7.146 -5.554 4.324 1.00 1.18 O ATOM 0 H SER A 73 -7.244 -3.004 4.942 1.00 0.10 H new ATOM 0 HA SER A 73 -4.668 -3.900 5.837 1.00 0.12 H new ATOM 0 HB2 SER A 73 -5.451 -6.115 5.337 1.00 0.16 H new ATOM 0 HB3 SER A 73 -6.634 -5.238 6.287 1.00 0.16 H new ATOM 0 HG SER A 73 -7.126 -4.850 3.642 1.00 1.18 H new ATOM 1139 N LYS A 74 -5.112 -3.144 2.767 1.00 0.09 N ATOM 1140 CA LYS A 74 -4.369 -2.865 1.564 1.00 0.08 C ATOM 1141 C LYS A 74 -3.392 -1.769 1.810 1.00 0.06 C ATOM 1142 O LYS A 74 -2.197 -1.909 1.601 1.00 0.05 O ATOM 1143 CB LYS A 74 -5.313 -2.432 0.488 1.00 0.08 C ATOM 1144 CG LYS A 74 -6.317 -3.483 0.181 1.00 0.10 C ATOM 1145 CD LYS A 74 -7.325 -2.959 -0.763 1.00 0.12 C ATOM 1146 CE LYS A 74 -7.004 -3.452 -2.127 1.00 0.22 C ATOM 1147 NZ LYS A 74 -7.328 -4.890 -2.312 1.00 1.02 N1+ ATOM 0 H LYS A 74 -5.993 -2.636 2.840 1.00 0.09 H new ATOM 0 HA LYS A 74 -3.837 -3.767 1.260 1.00 0.08 H new ATOM 0 HB2 LYS A 74 -5.824 -1.520 0.798 1.00 0.08 H new ATOM 0 HB3 LYS A 74 -4.751 -2.192 -0.414 1.00 0.08 H new ATOM 0 HG2 LYS A 74 -5.823 -4.355 -0.248 1.00 0.10 H new ATOM 0 HG3 LYS A 74 -6.803 -3.812 1.099 1.00 0.10 H new ATOM 0 HD2 LYS A 74 -8.323 -3.285 -0.469 1.00 0.12 H new ATOM 0 HD3 LYS A 74 -7.327 -1.869 -0.746 1.00 0.12 H new ATOM 0 HE2 LYS A 74 -7.555 -2.863 -2.860 1.00 0.22 H new ATOM 0 HE3 LYS A 74 -5.944 -3.295 -2.325 1.00 0.22 H new ATOM 0 HZ1 LYS A 74 -6.644 -5.318 -2.968 1.00 1.02 H new ATOM 0 HZ2 LYS A 74 -7.280 -5.378 -1.395 1.00 1.02 H new ATOM 0 HZ3 LYS A 74 -8.287 -4.982 -2.703 1.00 1.02 H new ATOM 1161 N TYR A 75 -3.944 -0.676 2.254 1.00 0.05 N ATOM 1162 CA TYR A 75 -3.206 0.503 2.568 1.00 0.04 C ATOM 1163 C TYR A 75 -2.037 0.189 3.470 1.00 0.05 C ATOM 1164 O TYR A 75 -0.905 0.456 3.126 1.00 0.05 O ATOM 1165 CB TYR A 75 -4.107 1.489 3.288 1.00 0.05 C ATOM 1166 CG TYR A 75 -3.292 2.478 4.081 1.00 0.05 C ATOM 1167 CD1 TYR A 75 -3.194 2.370 5.461 1.00 0.09 C ATOM 1168 CD2 TYR A 75 -2.688 3.557 3.457 1.00 0.07 C ATOM 1169 CE1 TYR A 75 -2.515 3.306 6.205 1.00 0.15 C ATOM 1170 CE2 TYR A 75 -1.993 4.497 4.191 1.00 0.13 C ATOM 1171 CZ TYR A 75 -1.676 4.222 5.509 1.00 0.08 C ATOM 1172 OH TYR A 75 -1.235 5.321 6.296 1.00 0.25 O ATOM 0 H TYR A 75 -4.948 -0.583 2.410 1.00 0.05 H new ATOM 0 HA TYR A 75 -2.836 0.925 1.634 1.00 0.04 H new ATOM 0 HB2 TYR A 75 -4.726 2.019 2.564 1.00 0.05 H new ATOM 0 HB3 TYR A 75 -4.783 0.952 3.953 1.00 0.05 H new ATOM 0 HD1 TYR A 75 -3.660 1.534 5.961 1.00 0.09 H new ATOM 0 HD2 TYR A 75 -2.762 3.664 2.385 1.00 0.07 H new ATOM 0 HE1 TYR A 75 -2.615 3.345 7.280 1.00 0.15 H new ATOM 0 HE2 TYR A 75 -1.701 5.435 3.742 1.00 0.13 H new ATOM 0 HH TYR A 75 -0.489 5.768 5.845 1.00 0.25 H new ATOM 1182 N ASP A 76 -2.334 -0.403 4.616 1.00 0.06 N ATOM 1183 CA ASP A 76 -1.365 -0.563 5.677 1.00 0.08 C ATOM 1184 C ASP A 76 -0.307 -1.521 5.212 1.00 0.09 C ATOM 1185 O ASP A 76 0.849 -1.472 5.612 1.00 0.13 O ATOM 1186 CB ASP A 76 -2.025 -1.115 6.934 1.00 0.13 C ATOM 1187 CG ASP A 76 -1.855 -0.202 8.133 1.00 0.39 C ATOM 1188 OD1 ASP A 76 -2.847 0.437 8.545 1.00 0.56 O ATOM 1189 OD2 ASP A 76 -0.728 -0.110 8.666 1.00 0.65 O1- ATOM 0 H ASP A 76 -3.255 -0.785 4.832 1.00 0.06 H new ATOM 0 HA ASP A 76 -0.930 0.408 5.915 1.00 0.08 H new ATOM 0 HB2 ASP A 76 -3.088 -1.266 6.745 1.00 0.13 H new ATOM 0 HB3 ASP A 76 -1.600 -2.092 7.163 1.00 0.13 H new ATOM 1194 N SER A 77 -0.757 -2.376 4.331 1.00 0.07 N ATOM 1195 CA SER A 77 0.049 -3.371 3.692 1.00 0.07 C ATOM 1196 C SER A 77 1.034 -2.670 2.786 1.00 0.06 C ATOM 1197 O SER A 77 2.250 -2.748 2.955 1.00 0.06 O ATOM 1198 CB SER A 77 -0.912 -4.250 2.888 1.00 0.08 C ATOM 1199 OG SER A 77 -0.264 -5.222 2.096 1.00 0.10 O ATOM 0 H SER A 77 -1.732 -2.395 4.031 1.00 0.07 H new ATOM 0 HA SER A 77 0.611 -3.981 4.399 1.00 0.07 H new ATOM 0 HB2 SER A 77 -1.594 -4.750 3.575 1.00 0.08 H new ATOM 0 HB3 SER A 77 -1.519 -3.614 2.243 1.00 0.08 H new ATOM 0 HG SER A 77 -0.934 -5.748 1.611 1.00 0.10 H new ATOM 1205 N LEU A 78 0.456 -1.895 1.901 1.00 0.04 N ATOM 1206 CA LEU A 78 1.146 -1.190 0.865 1.00 0.04 C ATOM 1207 C LEU A 78 2.072 -0.159 1.492 1.00 0.04 C ATOM 1208 O LEU A 78 3.203 0.057 1.065 1.00 0.04 O ATOM 1209 CB LEU A 78 0.042 -0.551 0.038 1.00 0.03 C ATOM 1210 CG LEU A 78 0.448 0.153 -1.232 1.00 0.03 C ATOM 1211 CD1 LEU A 78 0.499 1.622 -0.948 1.00 0.03 C ATOM 1212 CD2 LEU A 78 1.783 -0.352 -1.722 1.00 0.04 C ATOM 0 H LEU A 78 -0.551 -1.736 1.888 1.00 0.04 H new ATOM 0 HA LEU A 78 1.776 -1.826 0.243 1.00 0.04 H new ATOM 0 HB2 LEU A 78 -0.677 -1.328 -0.222 1.00 0.03 H new ATOM 0 HB3 LEU A 78 -0.480 0.168 0.670 1.00 0.03 H new ATOM 0 HG LEU A 78 -0.277 -0.047 -2.021 1.00 0.03 H new ATOM 0 HD11 LEU A 78 0.791 2.157 -1.852 1.00 0.03 H new ATOM 0 HD12 LEU A 78 -0.484 1.964 -0.625 1.00 0.03 H new ATOM 0 HD13 LEU A 78 1.227 1.815 -0.161 1.00 0.03 H new ATOM 0 HD21 LEU A 78 2.055 0.170 -2.639 1.00 0.04 H new ATOM 0 HD22 LEU A 78 2.542 -0.170 -0.962 1.00 0.04 H new ATOM 0 HD23 LEU A 78 1.717 -1.422 -1.920 1.00 0.04 H new ATOM 1224 N ALA A 79 1.567 0.414 2.555 1.00 0.04 N ATOM 1225 CA ALA A 79 2.246 1.424 3.324 1.00 0.04 C ATOM 1226 C ALA A 79 3.443 0.846 3.999 1.00 0.05 C ATOM 1227 O ALA A 79 4.463 1.494 4.117 1.00 0.07 O ATOM 1228 CB ALA A 79 1.275 2.011 4.340 1.00 0.05 C ATOM 0 H ALA A 79 0.643 0.183 2.920 1.00 0.04 H new ATOM 0 HA ALA A 79 2.592 2.219 2.663 1.00 0.04 H new ATOM 0 HB1 ALA A 79 1.782 2.777 4.927 1.00 0.05 H new ATOM 0 HB2 ALA A 79 0.427 2.455 3.819 1.00 0.05 H new ATOM 0 HB3 ALA A 79 0.921 1.222 5.003 1.00 0.05 H new ATOM 1234 N THR A 80 3.327 -0.384 4.395 1.00 0.05 N ATOM 1235 CA THR A 80 4.410 -1.067 5.037 1.00 0.05 C ATOM 1236 C THR A 80 5.468 -1.454 4.025 1.00 0.05 C ATOM 1237 O THR A 80 6.651 -1.369 4.295 1.00 0.05 O ATOM 1238 CB THR A 80 3.896 -2.319 5.708 1.00 0.06 C ATOM 1239 OG1 THR A 80 3.035 -1.980 6.804 1.00 0.07 O ATOM 1240 CG2 THR A 80 5.048 -3.176 6.193 1.00 0.07 C ATOM 0 H THR A 80 2.481 -0.943 4.283 1.00 0.05 H new ATOM 0 HA THR A 80 4.848 -0.398 5.778 1.00 0.05 H new ATOM 0 HB THR A 80 3.324 -2.890 4.977 1.00 0.06 H new ATOM 0 HG1 THR A 80 2.100 -2.085 6.530 1.00 0.07 H new ATOM 0 HG21 THR A 80 4.657 -4.073 6.673 1.00 0.07 H new ATOM 0 HG22 THR A 80 5.672 -3.461 5.346 1.00 0.07 H new ATOM 0 HG23 THR A 80 5.645 -2.612 6.909 1.00 0.07 H new ATOM 1248 N GLN A 81 5.022 -1.865 2.854 1.00 0.05 N ATOM 1249 CA GLN A 81 5.872 -2.313 1.822 1.00 0.05 C ATOM 1250 C GLN A 81 6.682 -1.186 1.328 1.00 0.05 C ATOM 1251 O GLN A 81 7.872 -1.326 1.074 1.00 0.05 O ATOM 1252 CB GLN A 81 4.998 -2.892 0.743 1.00 0.05 C ATOM 1253 CG GLN A 81 4.367 -4.145 1.259 1.00 0.05 C ATOM 1254 CD GLN A 81 3.077 -4.515 0.622 1.00 0.07 C ATOM 1255 OE1 GLN A 81 2.832 -4.274 -0.552 1.00 0.09 O ATOM 1256 NE2 GLN A 81 2.241 -5.081 1.446 1.00 0.07 N ATOM 0 H GLN A 81 4.032 -1.889 2.610 1.00 0.05 H new ATOM 0 HA GLN A 81 6.566 -3.077 2.173 1.00 0.05 H new ATOM 0 HB2 GLN A 81 4.231 -2.174 0.452 1.00 0.05 H new ATOM 0 HB3 GLN A 81 5.589 -3.105 -0.148 1.00 0.05 H new ATOM 0 HG2 GLN A 81 5.069 -4.968 1.124 1.00 0.05 H new ATOM 0 HG3 GLN A 81 4.206 -4.036 2.331 1.00 0.05 H new ATOM 0 HE21 GLN A 81 2.515 -5.251 2.414 1.00 0.07 H new ATOM 0 HE22 GLN A 81 1.313 -5.354 1.123 1.00 0.07 H new ATOM 1265 N ILE A 82 6.052 -0.045 1.226 1.00 0.04 N ATOM 1266 CA ILE A 82 6.803 1.096 0.869 1.00 0.04 C ATOM 1267 C ILE A 82 7.620 1.557 2.068 1.00 0.05 C ATOM 1268 O ILE A 82 8.789 1.809 1.921 1.00 0.05 O ATOM 1269 CB ILE A 82 5.977 2.283 0.300 1.00 0.05 C ATOM 1270 CG1 ILE A 82 5.230 3.034 1.364 1.00 0.05 C ATOM 1271 CG2 ILE A 82 4.996 1.865 -0.763 1.00 0.05 C ATOM 1272 CD1 ILE A 82 5.979 4.246 1.829 1.00 0.06 C ATOM 0 H ILE A 82 5.055 0.103 1.382 1.00 0.04 H new ATOM 0 HA ILE A 82 7.445 0.781 0.047 1.00 0.04 H new ATOM 0 HB ILE A 82 6.725 2.938 -0.147 1.00 0.05 H new ATOM 0 HG12 ILE A 82 4.256 3.336 0.978 1.00 0.05 H new ATOM 0 HG13 ILE A 82 5.046 2.374 2.212 1.00 0.05 H new ATOM 0 HG21 ILE A 82 4.451 2.739 -1.119 1.00 0.05 H new ATOM 0 HG22 ILE A 82 5.533 1.409 -1.595 1.00 0.05 H new ATOM 0 HG23 ILE A 82 4.293 1.144 -0.346 1.00 0.05 H new ATOM 0 HD11 ILE A 82 5.401 4.758 2.598 1.00 0.06 H new ATOM 0 HD12 ILE A 82 6.942 3.943 2.240 1.00 0.06 H new ATOM 0 HD13 ILE A 82 6.139 4.920 0.987 1.00 0.06 H new ATOM 1284 N LYS A 83 7.000 1.650 3.256 1.00 0.05 N ATOM 1285 CA LYS A 83 7.699 2.082 4.473 1.00 0.05 C ATOM 1286 C LYS A 83 8.931 1.259 4.742 1.00 0.05 C ATOM 1287 O LYS A 83 9.906 1.740 5.299 1.00 0.06 O ATOM 1288 CB LYS A 83 6.773 1.991 5.675 1.00 0.06 C ATOM 1289 CG LYS A 83 6.426 3.345 6.232 1.00 0.10 C ATOM 1290 CD LYS A 83 5.645 4.123 5.213 1.00 0.12 C ATOM 1291 CE LYS A 83 5.749 5.605 5.449 1.00 0.20 C ATOM 1292 NZ LYS A 83 5.276 6.008 6.798 1.00 0.95 N1+ ATOM 0 H LYS A 83 6.014 1.431 3.397 1.00 0.05 H new ATOM 0 HA LYS A 83 8.005 3.116 4.312 1.00 0.05 H new ATOM 0 HB2 LYS A 83 5.858 1.473 5.387 1.00 0.06 H new ATOM 0 HB3 LYS A 83 7.248 1.392 6.452 1.00 0.06 H new ATOM 0 HG2 LYS A 83 5.842 3.235 7.146 1.00 0.10 H new ATOM 0 HG3 LYS A 83 7.335 3.884 6.498 1.00 0.10 H new ATOM 0 HD2 LYS A 83 6.012 3.886 4.214 1.00 0.12 H new ATOM 0 HD3 LYS A 83 4.598 3.821 5.248 1.00 0.12 H new ATOM 0 HE2 LYS A 83 6.786 5.916 5.325 1.00 0.20 H new ATOM 0 HE3 LYS A 83 5.166 6.130 4.693 1.00 0.20 H new ATOM 0 HZ1 LYS A 83 5.258 7.046 6.864 1.00 0.95 H new ATOM 0 HZ2 LYS A 83 4.318 5.635 6.956 1.00 0.95 H new ATOM 0 HZ3 LYS A 83 5.920 5.626 7.520 1.00 0.95 H new ATOM 1306 N ALA A 84 8.846 0.017 4.367 1.00 0.05 N ATOM 1307 CA ALA A 84 9.947 -0.892 4.411 1.00 0.05 C ATOM 1308 C ALA A 84 11.000 -0.465 3.465 1.00 0.04 C ATOM 1309 O ALA A 84 12.179 -0.397 3.798 1.00 0.05 O ATOM 1310 CB ALA A 84 9.445 -2.204 3.959 1.00 0.05 C ATOM 0 H ALA A 84 7.985 -0.400 4.013 1.00 0.05 H new ATOM 0 HA ALA A 84 10.359 -0.929 5.420 1.00 0.05 H new ATOM 0 HB1 ALA A 84 10.257 -2.930 3.977 1.00 0.05 H new ATOM 0 HB2 ALA A 84 8.646 -2.536 4.622 1.00 0.05 H new ATOM 0 HB3 ALA A 84 9.060 -2.116 2.943 1.00 0.05 H new ATOM 1316 N ILE A 85 10.552 -0.197 2.269 1.00 0.04 N ATOM 1317 CA ILE A 85 11.414 0.243 1.248 1.00 0.04 C ATOM 1318 C ILE A 85 12.062 1.499 1.704 1.00 0.04 C ATOM 1319 O ILE A 85 13.262 1.647 1.630 1.00 0.05 O ATOM 1320 CB ILE A 85 10.648 0.478 -0.052 1.00 0.04 C ATOM 1321 CG1 ILE A 85 10.247 -0.861 -0.620 1.00 0.04 C ATOM 1322 CG2 ILE A 85 11.470 1.298 -1.021 1.00 0.04 C ATOM 1323 CD1 ILE A 85 9.300 -0.774 -1.780 1.00 0.04 C ATOM 0 H ILE A 85 9.574 -0.283 1.991 1.00 0.04 H new ATOM 0 HA ILE A 85 12.167 -0.519 1.047 1.00 0.04 H new ATOM 0 HB ILE A 85 9.745 1.057 0.140 1.00 0.04 H new ATOM 0 HG12 ILE A 85 11.144 -1.393 -0.936 1.00 0.04 H new ATOM 0 HG13 ILE A 85 9.785 -1.455 0.169 1.00 0.04 H new ATOM 0 HG21 ILE A 85 10.903 1.452 -1.939 1.00 0.04 H new ATOM 0 HG22 ILE A 85 11.704 2.264 -0.573 1.00 0.04 H new ATOM 0 HG23 ILE A 85 12.396 0.770 -1.250 1.00 0.04 H new ATOM 0 HD11 ILE A 85 9.061 -1.778 -2.130 1.00 0.04 H new ATOM 0 HD12 ILE A 85 8.385 -0.272 -1.466 1.00 0.04 H new ATOM 0 HD13 ILE A 85 9.765 -0.209 -2.588 1.00 0.04 H new ATOM 1335 N GLN A 86 11.241 2.350 2.266 1.00 0.04 N ATOM 1336 CA GLN A 86 11.670 3.585 2.785 1.00 0.05 C ATOM 1337 C GLN A 86 12.691 3.322 3.818 1.00 0.05 C ATOM 1338 O GLN A 86 13.766 3.812 3.722 1.00 0.07 O ATOM 1339 CB GLN A 86 10.513 4.320 3.410 1.00 0.06 C ATOM 1340 CG GLN A 86 9.378 4.477 2.452 1.00 0.06 C ATOM 1341 CD GLN A 86 8.950 5.899 2.260 1.00 0.07 C ATOM 1342 OE1 GLN A 86 8.078 6.413 2.961 1.00 0.09 O ATOM 1343 NE2 GLN A 86 9.569 6.541 1.309 1.00 0.08 N ATOM 0 H GLN A 86 10.240 2.183 2.368 1.00 0.04 H new ATOM 0 HA GLN A 86 12.081 4.197 1.982 1.00 0.05 H new ATOM 0 HB2 GLN A 86 10.172 3.779 4.293 1.00 0.06 H new ATOM 0 HB3 GLN A 86 10.844 5.302 3.746 1.00 0.06 H new ATOM 0 HG2 GLN A 86 9.667 4.060 1.487 1.00 0.06 H new ATOM 0 HG3 GLN A 86 8.528 3.895 2.809 1.00 0.06 H new ATOM 0 HE21 GLN A 86 10.285 6.069 0.757 1.00 0.08 H new ATOM 0 HE22 GLN A 86 9.338 7.516 1.117 1.00 0.08 H new ATOM 1352 N ASP A 87 12.338 2.466 4.754 1.00 0.05 N ATOM 1353 CA ASP A 87 13.206 2.137 5.875 1.00 0.06 C ATOM 1354 C ASP A 87 14.584 1.849 5.386 1.00 0.06 C ATOM 1355 O ASP A 87 15.544 2.494 5.761 1.00 0.08 O ATOM 1356 CB ASP A 87 12.738 0.882 6.605 1.00 0.08 C ATOM 1357 CG ASP A 87 12.906 0.995 8.108 1.00 0.20 C ATOM 1358 OD1 ASP A 87 11.960 1.447 8.787 1.00 0.40 O ATOM 1359 OD2 ASP A 87 13.986 0.640 8.624 1.00 0.39 O1- ATOM 0 H ASP A 87 11.443 1.977 4.763 1.00 0.05 H new ATOM 0 HA ASP A 87 13.183 2.994 6.548 1.00 0.06 H new ATOM 0 HB2 ASP A 87 11.689 0.698 6.372 1.00 0.08 H new ATOM 0 HB3 ASP A 87 13.301 0.022 6.242 1.00 0.08 H new ATOM 1364 N VAL A 88 14.663 0.892 4.512 1.00 0.04 N ATOM 1365 CA VAL A 88 15.938 0.413 4.082 1.00 0.04 C ATOM 1366 C VAL A 88 16.575 1.394 3.082 1.00 0.04 C ATOM 1367 O VAL A 88 17.754 1.682 3.188 1.00 0.05 O ATOM 1368 CB VAL A 88 15.832 -1.015 3.530 1.00 0.04 C ATOM 1369 CG1 VAL A 88 14.801 -1.813 4.312 1.00 0.04 C ATOM 1370 CG2 VAL A 88 15.492 -0.998 2.077 1.00 0.04 C ATOM 0 H VAL A 88 13.861 0.429 4.084 1.00 0.04 H new ATOM 0 HA VAL A 88 16.604 0.362 4.943 1.00 0.04 H new ATOM 0 HB VAL A 88 16.802 -1.498 3.645 1.00 0.04 H new ATOM 0 HG11 VAL A 88 14.739 -2.823 3.907 1.00 0.04 H new ATOM 0 HG12 VAL A 88 15.096 -1.860 5.360 1.00 0.04 H new ATOM 0 HG13 VAL A 88 13.828 -1.329 4.230 1.00 0.04 H new ATOM 0 HG21 VAL A 88 15.422 -2.021 1.708 1.00 0.04 H new ATOM 0 HG22 VAL A 88 14.536 -0.494 1.933 1.00 0.04 H new ATOM 0 HG23 VAL A 88 16.269 -0.466 1.528 1.00 0.04 H new ATOM 1380 N ASN A 89 15.772 1.957 2.165 1.00 0.05 N ATOM 1381 CA ASN A 89 16.208 3.014 1.255 1.00 0.06 C ATOM 1382 C ASN A 89 16.706 4.196 2.041 1.00 0.07 C ATOM 1383 O ASN A 89 17.590 4.933 1.613 1.00 0.09 O ATOM 1384 CB ASN A 89 15.020 3.468 0.419 1.00 0.06 C ATOM 1385 CG ASN A 89 14.685 2.509 -0.691 1.00 0.06 C ATOM 1386 OD1 ASN A 89 15.165 1.387 -0.713 1.00 0.05 O ATOM 1387 ND2 ASN A 89 13.810 2.931 -1.584 1.00 0.08 N ATOM 0 H ASN A 89 14.797 1.686 2.038 1.00 0.05 H new ATOM 0 HA ASN A 89 17.006 2.629 0.619 1.00 0.06 H new ATOM 0 HB2 ASN A 89 14.151 3.585 1.066 1.00 0.06 H new ATOM 0 HB3 ASN A 89 15.235 4.448 -0.007 1.00 0.06 H new ATOM 0 HD21 ASN A 89 13.507 2.310 -2.334 1.00 0.08 H new ATOM 0 HD22 ASN A 89 13.437 3.878 -1.524 1.00 0.08 H new ATOM 1394 N ALA A 90 16.118 4.338 3.205 1.00 0.07 N ATOM 1395 CA ALA A 90 16.377 5.445 4.098 1.00 0.08 C ATOM 1396 C ALA A 90 17.717 5.260 4.751 1.00 0.09 C ATOM 1397 O ALA A 90 18.250 6.153 5.400 1.00 0.12 O ATOM 1398 CB ALA A 90 15.283 5.502 5.139 1.00 0.09 C ATOM 0 H ALA A 90 15.432 3.675 3.566 1.00 0.07 H new ATOM 0 HA ALA A 90 16.389 6.382 3.541 1.00 0.08 H new ATOM 0 HB1 ALA A 90 15.470 6.334 5.818 1.00 0.09 H new ATOM 0 HB2 ALA A 90 14.320 5.643 4.648 1.00 0.09 H new ATOM 0 HB3 ALA A 90 15.269 4.570 5.703 1.00 0.09 H new ATOM 1404 N GLN A 91 18.241 4.068 4.576 1.00 0.07 N ATOM 1405 CA GLN A 91 19.519 3.713 5.110 1.00 0.08 C ATOM 1406 C GLN A 91 20.586 4.018 4.098 1.00 0.08 C ATOM 1407 O GLN A 91 21.736 4.130 4.436 1.00 0.10 O ATOM 1408 CB GLN A 91 19.533 2.244 5.505 1.00 0.07 C ATOM 1409 CG GLN A 91 18.443 1.853 6.486 1.00 0.08 C ATOM 1410 CD GLN A 91 18.166 2.894 7.554 1.00 0.11 C ATOM 1411 OE1 GLN A 91 18.809 2.958 8.586 1.00 0.25 O ATOM 1412 NE2 GLN A 91 17.168 3.685 7.315 1.00 0.14 N ATOM 0 H GLN A 91 17.783 3.320 4.055 1.00 0.07 H new ATOM 0 HA GLN A 91 19.717 4.299 6.007 1.00 0.08 H new ATOM 0 HB2 GLN A 91 19.432 1.637 4.606 1.00 0.07 H new ATOM 0 HB3 GLN A 91 20.503 2.006 5.943 1.00 0.07 H new ATOM 0 HG2 GLN A 91 17.523 1.662 5.933 1.00 0.08 H new ATOM 0 HG3 GLN A 91 18.724 0.918 6.970 1.00 0.08 H new ATOM 0 HE21 GLN A 91 16.651 3.604 6.439 1.00 0.14 H new ATOM 0 HE22 GLN A 91 16.899 4.389 8.002 1.00 0.14 H new ATOM 1421 N PHE A 92 20.186 4.172 2.860 1.00 0.08 N ATOM 1422 CA PHE A 92 21.110 4.576 1.809 1.00 0.09 C ATOM 1423 C PHE A 92 21.000 6.040 1.527 1.00 0.11 C ATOM 1424 O PHE A 92 19.982 6.680 1.787 1.00 0.12 O ATOM 1425 CB PHE A 92 20.866 3.814 0.508 1.00 0.09 C ATOM 1426 CG PHE A 92 20.789 2.351 0.689 1.00 0.07 C ATOM 1427 CD1 PHE A 92 21.875 1.545 0.450 1.00 0.07 C ATOM 1428 CD2 PHE A 92 19.623 1.790 1.126 1.00 0.06 C ATOM 1429 CE1 PHE A 92 21.791 0.198 0.654 1.00 0.08 C ATOM 1430 CE2 PHE A 92 19.528 0.450 1.328 1.00 0.06 C ATOM 1431 CZ PHE A 92 20.615 -0.350 1.096 1.00 0.06 C ATOM 0 H PHE A 92 19.226 4.025 2.547 1.00 0.08 H new ATOM 0 HA PHE A 92 22.109 4.342 2.176 1.00 0.09 H new ATOM 0 HB2 PHE A 92 19.937 4.166 0.059 1.00 0.09 H new ATOM 0 HB3 PHE A 92 21.667 4.044 -0.194 1.00 0.09 H new ATOM 0 HD1 PHE A 92 22.800 1.979 0.099 1.00 0.07 H new ATOM 0 HD2 PHE A 92 18.766 2.420 1.313 1.00 0.06 H new ATOM 0 HE1 PHE A 92 22.647 -0.433 0.468 1.00 0.08 H new ATOM 0 HE2 PHE A 92 18.599 0.018 1.670 1.00 0.06 H new ATOM 0 HZ PHE A 92 20.545 -1.415 1.262 1.00 0.06 H new ATOM 1441 N GLU A 93 22.085 6.551 0.985 1.00 0.12 N ATOM 1442 CA GLU A 93 22.169 7.918 0.572 1.00 0.14 C ATOM 1443 C GLU A 93 21.108 8.189 -0.483 1.00 0.14 C ATOM 1444 O GLU A 93 20.630 9.311 -0.643 1.00 0.16 O ATOM 1445 CB GLU A 93 23.556 8.207 0.027 1.00 0.16 C ATOM 1446 CG GLU A 93 24.675 7.903 1.015 1.00 0.17 C ATOM 1447 CD GLU A 93 25.895 8.772 0.785 1.00 0.22 C ATOM 1448 OE1 GLU A 93 25.993 9.846 1.415 1.00 0.45 O ATOM 1449 OE2 GLU A 93 26.752 8.399 -0.043 1.00 0.37 O1- ATOM 0 H GLU A 93 22.938 6.016 0.821 1.00 0.12 H new ATOM 0 HA GLU A 93 21.993 8.573 1.425 1.00 0.14 H new ATOM 0 HB2 GLU A 93 23.712 7.619 -0.878 1.00 0.16 H new ATOM 0 HB3 GLU A 93 23.613 9.257 -0.261 1.00 0.16 H new ATOM 0 HG2 GLU A 93 24.311 8.053 2.031 1.00 0.17 H new ATOM 0 HG3 GLU A 93 24.957 6.854 0.930 1.00 0.17 H new ATOM 1456 N LYS A 94 20.752 7.127 -1.198 1.00 0.13 N ATOM 1457 CA LYS A 94 19.668 7.152 -2.164 1.00 0.14 C ATOM 1458 C LYS A 94 18.987 5.799 -2.133 1.00 0.12 C ATOM 1459 O LYS A 94 19.643 4.777 -1.951 1.00 0.12 O ATOM 1460 CB LYS A 94 20.140 7.449 -3.590 1.00 0.21 C ATOM 1461 CG LYS A 94 21.486 8.148 -3.687 1.00 0.75 C ATOM 1462 CD LYS A 94 21.836 8.456 -5.131 1.00 1.25 C ATOM 1463 CE LYS A 94 23.215 9.081 -5.258 1.00 2.08 C ATOM 1464 NZ LYS A 94 23.314 10.384 -4.550 1.00 2.94 N1+ ATOM 0 H LYS A 94 21.213 6.220 -1.120 1.00 0.13 H new ATOM 0 HA LYS A 94 18.987 7.957 -1.888 1.00 0.14 H new ATOM 0 HB2 LYS A 94 20.194 6.511 -4.142 1.00 0.21 H new ATOM 0 HB3 LYS A 94 19.390 8.067 -4.084 1.00 0.21 H new ATOM 0 HG2 LYS A 94 21.462 9.072 -3.110 1.00 0.75 H new ATOM 0 HG3 LYS A 94 22.260 7.518 -3.248 1.00 0.75 H new ATOM 0 HD2 LYS A 94 21.798 7.538 -5.718 1.00 1.25 H new ATOM 0 HD3 LYS A 94 21.091 9.133 -5.549 1.00 1.25 H new ATOM 0 HE2 LYS A 94 23.960 8.395 -4.856 1.00 2.08 H new ATOM 0 HE3 LYS A 94 23.450 9.225 -6.313 1.00 2.08 H new ATOM 0 HZ1 LYS A 94 24.224 10.834 -4.777 1.00 2.94 H new ATOM 0 HZ2 LYS A 94 22.536 11.004 -4.853 1.00 2.94 H new ATOM 0 HZ3 LYS A 94 23.252 10.227 -3.524 1.00 2.94 H new ATOM 1478 N PRO A 95 17.668 5.797 -2.308 1.00 0.11 N ATOM 1479 CA PRO A 95 16.821 4.613 -2.186 1.00 0.09 C ATOM 1480 C PRO A 95 17.362 3.431 -2.911 1.00 0.08 C ATOM 1481 O PRO A 95 17.802 3.550 -4.054 1.00 0.10 O ATOM 1482 CB PRO A 95 15.519 5.053 -2.842 1.00 0.11 C ATOM 1483 CG PRO A 95 15.473 6.506 -2.599 1.00 0.13 C ATOM 1484 CD PRO A 95 16.897 6.971 -2.705 1.00 0.14 C ATOM 0 HA PRO A 95 16.729 4.296 -1.147 1.00 0.09 H new ATOM 0 HB2 PRO A 95 15.512 4.826 -3.908 1.00 0.11 H new ATOM 0 HB3 PRO A 95 14.659 4.547 -2.403 1.00 0.11 H new ATOM 0 HG2 PRO A 95 14.840 7.007 -3.331 1.00 0.13 H new ATOM 0 HG3 PRO A 95 15.059 6.727 -1.615 1.00 0.13 H new ATOM 0 HD2 PRO A 95 17.142 7.288 -3.719 1.00 0.14 H new ATOM 0 HD3 PRO A 95 17.092 7.820 -2.050 1.00 0.14 H new ATOM 1492 N ALA A 96 17.317 2.273 -2.283 1.00 0.06 N ATOM 1493 CA ALA A 96 17.699 1.131 -3.019 1.00 0.06 C ATOM 1494 C ALA A 96 16.681 0.032 -2.892 1.00 0.05 C ATOM 1495 O ALA A 96 16.992 -1.105 -2.581 1.00 0.05 O ATOM 1496 CB ALA A 96 19.005 0.655 -2.451 1.00 0.05 C ATOM 0 H ALA A 96 17.033 2.120 -1.315 1.00 0.06 H new ATOM 0 HA ALA A 96 17.783 1.387 -4.075 1.00 0.06 H new ATOM 0 HB1 ALA A 96 19.337 -0.230 -2.994 1.00 0.05 H new ATOM 0 HB2 ALA A 96 19.753 1.442 -2.548 1.00 0.05 H new ATOM 0 HB3 ALA A 96 18.875 0.407 -1.398 1.00 0.05 H new ATOM 1502 N ILE A 97 15.475 0.406 -3.195 1.00 0.06 N ATOM 1503 CA ILE A 97 14.450 -0.406 -3.762 1.00 0.07 C ATOM 1504 C ILE A 97 13.672 0.528 -4.585 1.00 0.08 C ATOM 1505 O ILE A 97 12.899 1.277 -4.026 1.00 0.10 O ATOM 1506 CB ILE A 97 13.537 -1.038 -2.736 1.00 0.07 C ATOM 1507 CG1 ILE A 97 14.228 -2.202 -2.103 1.00 0.06 C ATOM 1508 CG2 ILE A 97 12.197 -1.444 -3.333 1.00 0.08 C ATOM 1509 CD1 ILE A 97 14.752 -1.862 -0.752 1.00 0.05 C ATOM 0 H ILE A 97 15.161 1.364 -3.038 1.00 0.06 H new ATOM 0 HA ILE A 97 14.889 -1.241 -4.308 1.00 0.07 H new ATOM 0 HB ILE A 97 13.317 -0.295 -1.970 1.00 0.07 H new ATOM 0 HG12 ILE A 97 13.534 -3.039 -2.024 1.00 0.06 H new ATOM 0 HG13 ILE A 97 15.050 -2.528 -2.741 1.00 0.06 H new ATOM 0 HG21 ILE A 97 11.575 -1.893 -2.559 1.00 0.08 H new ATOM 0 HG22 ILE A 97 11.696 -0.563 -3.735 1.00 0.08 H new ATOM 0 HG23 ILE A 97 12.359 -2.166 -4.133 1.00 0.08 H new ATOM 0 HD11 ILE A 97 15.248 -2.733 -0.324 1.00 0.05 H new ATOM 0 HD12 ILE A 97 15.466 -1.042 -0.834 1.00 0.05 H new ATOM 0 HD13 ILE A 97 13.927 -1.561 -0.107 1.00 0.05 H new ATOM 1521 N VAL A 98 13.893 0.566 -5.841 1.00 0.09 N ATOM 1522 CA VAL A 98 13.203 1.527 -6.652 1.00 0.10 C ATOM 1523 C VAL A 98 12.632 0.857 -7.864 1.00 0.10 C ATOM 1524 O VAL A 98 13.352 0.282 -8.677 1.00 0.14 O ATOM 1525 CB VAL A 98 14.093 2.722 -7.011 1.00 0.10 C ATOM 1526 CG1 VAL A 98 14.342 3.540 -5.745 1.00 0.10 C ATOM 1527 CG2 VAL A 98 15.400 2.261 -7.630 1.00 0.11 C ATOM 0 H VAL A 98 14.538 -0.046 -6.341 1.00 0.09 H new ATOM 0 HA VAL A 98 12.376 1.937 -6.072 1.00 0.10 H new ATOM 0 HB VAL A 98 13.591 3.343 -7.753 1.00 0.10 H new ATOM 0 HG11 VAL A 98 14.974 4.395 -5.983 1.00 0.10 H new ATOM 0 HG12 VAL A 98 13.391 3.892 -5.346 1.00 0.10 H new ATOM 0 HG13 VAL A 98 14.839 2.917 -5.001 1.00 0.10 H new ATOM 0 HG21 VAL A 98 16.012 3.129 -7.875 1.00 0.11 H new ATOM 0 HG22 VAL A 98 15.935 1.628 -6.922 1.00 0.11 H new ATOM 0 HG23 VAL A 98 15.193 1.695 -8.538 1.00 0.11 H new ATOM 1537 N ASP A 99 11.316 0.900 -7.932 1.00 0.09 N ATOM 1538 CA ASP A 99 10.562 0.145 -8.917 1.00 0.11 C ATOM 1539 C ASP A 99 10.626 -1.336 -8.563 1.00 0.09 C ATOM 1540 O ASP A 99 10.769 -2.197 -9.425 1.00 0.11 O ATOM 1541 CB ASP A 99 11.096 0.382 -10.330 1.00 0.14 C ATOM 1542 CG ASP A 99 10.116 -0.006 -11.419 1.00 0.31 C ATOM 1543 OD1 ASP A 99 10.348 -1.022 -12.108 1.00 0.53 O ATOM 1544 OD2 ASP A 99 9.118 0.721 -11.602 1.00 0.52 O1- ATOM 0 H ASP A 99 10.737 1.460 -7.306 1.00 0.09 H new ATOM 0 HA ASP A 99 9.526 0.483 -8.902 1.00 0.11 H new ATOM 0 HB2 ASP A 99 11.352 1.436 -10.441 1.00 0.14 H new ATOM 0 HB3 ASP A 99 12.017 -0.186 -10.462 1.00 0.14 H new ATOM 1549 N GLY A 100 10.531 -1.617 -7.267 1.00 0.07 N ATOM 1550 CA GLY A 100 10.543 -2.984 -6.785 1.00 0.08 C ATOM 1551 C GLY A 100 11.872 -3.666 -6.945 1.00 0.08 C ATOM 1552 O GLY A 100 12.001 -4.852 -6.658 1.00 0.10 O ATOM 0 H GLY A 100 10.445 -0.912 -6.535 1.00 0.07 H new ATOM 0 HA2 GLY A 100 10.265 -2.991 -5.731 1.00 0.08 H new ATOM 0 HA3 GLY A 100 9.784 -3.556 -7.319 1.00 0.08 H new ATOM 1556 N VAL A 101 12.848 -2.933 -7.427 1.00 0.08 N ATOM 1557 CA VAL A 101 14.162 -3.465 -7.596 1.00 0.09 C ATOM 1558 C VAL A 101 15.164 -2.555 -6.956 1.00 0.08 C ATOM 1559 O VAL A 101 15.116 -1.336 -7.071 1.00 0.09 O ATOM 1560 CB VAL A 101 14.503 -3.705 -9.071 1.00 0.11 C ATOM 1561 CG1 VAL A 101 14.428 -2.411 -9.869 1.00 0.12 C ATOM 1562 CG2 VAL A 101 15.878 -4.352 -9.197 1.00 0.15 C ATOM 0 H VAL A 101 12.746 -1.958 -7.709 1.00 0.08 H new ATOM 0 HA VAL A 101 14.196 -4.437 -7.105 1.00 0.09 H new ATOM 0 HB VAL A 101 13.764 -4.389 -9.488 1.00 0.11 H new ATOM 0 HG11 VAL A 101 14.675 -2.612 -10.912 1.00 0.12 H new ATOM 0 HG12 VAL A 101 13.419 -2.003 -9.807 1.00 0.12 H new ATOM 0 HG13 VAL A 101 15.136 -1.690 -9.461 1.00 0.12 H new ATOM 0 HG21 VAL A 101 16.107 -4.517 -10.250 1.00 0.15 H new ATOM 0 HG22 VAL A 101 16.630 -3.695 -8.760 1.00 0.15 H new ATOM 0 HG23 VAL A 101 15.880 -5.307 -8.671 1.00 0.15 H new ATOM 1572 N LEU A 102 16.058 -3.186 -6.281 1.00 0.07 N ATOM 1573 CA LEU A 102 17.059 -2.543 -5.504 1.00 0.07 C ATOM 1574 C LEU A 102 18.045 -1.786 -6.373 1.00 0.09 C ATOM 1575 O LEU A 102 18.306 -2.138 -7.524 1.00 0.11 O ATOM 1576 CB LEU A 102 17.767 -3.633 -4.731 1.00 0.07 C ATOM 1577 CG LEU A 102 19.253 -3.417 -4.491 1.00 0.07 C ATOM 1578 CD1 LEU A 102 19.458 -2.437 -3.362 1.00 0.06 C ATOM 1579 CD2 LEU A 102 19.959 -4.719 -4.190 1.00 0.07 C ATOM 0 H LEU A 102 16.115 -4.204 -6.253 1.00 0.07 H new ATOM 0 HA LEU A 102 16.607 -1.807 -4.839 1.00 0.07 H new ATOM 0 HB2 LEU A 102 17.275 -3.745 -3.765 1.00 0.07 H new ATOM 0 HB3 LEU A 102 17.638 -4.574 -5.266 1.00 0.07 H new ATOM 0 HG LEU A 102 19.686 -3.008 -5.404 1.00 0.07 H new ATOM 0 HD11 LEU A 102 20.525 -2.289 -3.198 1.00 0.06 H new ATOM 0 HD12 LEU A 102 18.995 -1.484 -3.619 1.00 0.06 H new ATOM 0 HD13 LEU A 102 19.002 -2.829 -2.453 1.00 0.06 H new ATOM 0 HD21 LEU A 102 21.019 -4.528 -4.024 1.00 0.07 H new ATOM 0 HD22 LEU A 102 19.527 -5.169 -3.296 1.00 0.07 H new ATOM 0 HD23 LEU A 102 19.841 -5.400 -5.033 1.00 0.07 H new ATOM 1591 N ASP A 103 18.591 -0.757 -5.780 1.00 0.09 N ATOM 1592 CA ASP A 103 19.633 0.027 -6.386 1.00 0.11 C ATOM 1593 C ASP A 103 20.926 -0.394 -5.757 1.00 0.11 C ATOM 1594 O ASP A 103 21.308 0.131 -4.734 1.00 0.10 O ATOM 1595 CB ASP A 103 19.456 1.499 -6.083 1.00 0.13 C ATOM 1596 CG ASP A 103 19.896 2.401 -7.219 1.00 0.20 C ATOM 1597 OD1 ASP A 103 19.046 3.110 -7.792 1.00 0.46 O ATOM 1598 OD2 ASP A 103 21.101 2.413 -7.543 1.00 0.48 O1- ATOM 0 H ASP A 103 18.320 -0.436 -4.850 1.00 0.09 H new ATOM 0 HA ASP A 103 19.611 -0.125 -7.465 1.00 0.11 H new ATOM 0 HB2 ASP A 103 18.407 1.693 -5.859 1.00 0.13 H new ATOM 0 HB3 ASP A 103 20.025 1.750 -5.188 1.00 0.13 H new ATOM 1603 N THR A 104 21.594 -1.317 -6.372 1.00 0.12 N ATOM 1604 CA THR A 104 22.833 -1.870 -5.842 1.00 0.14 C ATOM 1605 C THR A 104 23.910 -0.828 -5.860 1.00 0.16 C ATOM 1606 O THR A 104 24.956 -0.944 -5.217 1.00 0.19 O ATOM 1607 CB THR A 104 23.266 -3.076 -6.658 1.00 0.16 C ATOM 1608 OG1 THR A 104 23.982 -2.673 -7.837 1.00 0.20 O ATOM 1609 CG2 THR A 104 22.029 -3.818 -7.072 1.00 0.16 C ATOM 0 H THR A 104 21.307 -1.722 -7.263 1.00 0.12 H new ATOM 0 HA THR A 104 22.661 -2.187 -4.813 1.00 0.14 H new ATOM 0 HB THR A 104 23.925 -3.701 -6.055 1.00 0.16 H new ATOM 0 HG1 THR A 104 24.251 -3.467 -8.344 1.00 0.20 H new ATOM 0 HG21 THR A 104 22.309 -4.691 -7.661 1.00 0.16 H new ATOM 0 HG22 THR A 104 21.483 -4.138 -6.185 1.00 0.16 H new ATOM 0 HG23 THR A 104 21.396 -3.164 -7.671 1.00 0.16 H new ATOM 1617 N ASN A 105 23.601 0.208 -6.587 1.00 0.16 N ATOM 1618 CA ASN A 105 24.492 1.321 -6.759 1.00 0.20 C ATOM 1619 C ASN A 105 24.318 2.290 -5.619 1.00 0.19 C ATOM 1620 O ASN A 105 25.026 3.293 -5.507 1.00 0.26 O ATOM 1621 CB ASN A 105 24.190 2.017 -8.066 1.00 0.26 C ATOM 1622 CG ASN A 105 25.437 2.480 -8.783 1.00 0.37 C ATOM 1623 OD1 ASN A 105 25.890 3.610 -8.604 1.00 0.70 O ATOM 1624 ND2 ASN A 105 25.997 1.611 -9.599 1.00 0.90 N ATOM 0 H ASN A 105 22.715 0.305 -7.082 1.00 0.16 H new ATOM 0 HA ASN A 105 25.520 0.960 -6.772 1.00 0.20 H new ATOM 0 HB2 ASN A 105 23.634 1.339 -8.714 1.00 0.26 H new ATOM 0 HB3 ASN A 105 23.546 2.875 -7.875 1.00 0.26 H new ATOM 0 HD21 ASN A 105 26.841 1.864 -10.113 1.00 0.90 H new ATOM 0 HD22 ASN A 105 25.587 0.685 -9.717 1.00 0.90 H new ATOM 1631 N ALA A 106 23.354 1.966 -4.786 1.00 0.14 N ATOM 1632 CA ALA A 106 23.013 2.799 -3.633 1.00 0.13 C ATOM 1633 C ALA A 106 24.109 2.783 -2.604 1.00 0.14 C ATOM 1634 O ALA A 106 25.092 2.046 -2.704 1.00 0.20 O ATOM 1635 CB ALA A 106 21.702 2.374 -3.004 1.00 0.10 C ATOM 0 H ALA A 106 22.783 1.126 -4.879 1.00 0.14 H new ATOM 0 HA ALA A 106 22.898 3.818 -4.002 1.00 0.13 H new ATOM 0 HB1 ALA A 106 21.483 3.016 -2.151 1.00 0.10 H new ATOM 0 HB2 ALA A 106 20.901 2.460 -3.738 1.00 0.10 H new ATOM 0 HB3 ALA A 106 21.777 1.339 -2.669 1.00 0.10 H new ATOM 1641 N LYS A 107 23.912 3.600 -1.610 1.00 0.13 N ATOM 1642 CA LYS A 107 24.938 3.900 -0.656 1.00 0.14 C ATOM 1643 C LYS A 107 24.429 3.777 0.747 1.00 0.12 C ATOM 1644 O LYS A 107 23.873 4.723 1.275 1.00 0.12 O ATOM 1645 CB LYS A 107 25.427 5.312 -0.880 1.00 0.17 C ATOM 1646 CG LYS A 107 26.559 5.405 -1.862 1.00 0.25 C ATOM 1647 CD LYS A 107 27.754 4.628 -1.343 1.00 0.80 C ATOM 1648 CE LYS A 107 28.219 5.161 0.003 1.00 1.20 C ATOM 1649 NZ LYS A 107 29.431 4.453 0.489 1.00 1.99 N1+ ATOM 0 H LYS A 107 23.028 4.080 -1.438 1.00 0.13 H new ATOM 0 HA LYS A 107 25.751 3.187 -0.792 1.00 0.14 H new ATOM 0 HB2 LYS A 107 24.597 5.923 -1.235 1.00 0.17 H new ATOM 0 HB3 LYS A 107 25.748 5.732 0.073 1.00 0.17 H new ATOM 0 HG2 LYS A 107 26.248 5.009 -2.828 1.00 0.25 H new ATOM 0 HG3 LYS A 107 26.832 6.449 -2.018 1.00 0.25 H new ATOM 0 HD2 LYS A 107 27.492 3.574 -1.248 1.00 0.80 H new ATOM 0 HD3 LYS A 107 28.571 4.690 -2.062 1.00 0.80 H new ATOM 0 HE2 LYS A 107 28.430 6.227 -0.082 1.00 1.20 H new ATOM 0 HE3 LYS A 107 27.417 5.052 0.733 1.00 1.20 H new ATOM 0 HZ1 LYS A 107 29.717 4.845 1.409 1.00 1.99 H new ATOM 0 HZ2 LYS A 107 29.222 3.440 0.594 1.00 1.99 H new ATOM 0 HZ3 LYS A 107 30.204 4.578 -0.196 1.00 1.99 H new ATOM 1663 N ALA A 108 24.630 2.631 1.354 1.00 0.11 N ATOM 1664 CA ALA A 108 24.138 2.419 2.698 1.00 0.10 C ATOM 1665 C ALA A 108 24.851 3.368 3.655 1.00 0.11 C ATOM 1666 O ALA A 108 25.997 3.138 4.044 1.00 0.13 O ATOM 1667 CB ALA A 108 24.304 0.962 3.102 1.00 0.10 C ATOM 0 H ALA A 108 25.125 1.838 0.946 1.00 0.11 H new ATOM 0 HA ALA A 108 23.071 2.639 2.740 1.00 0.10 H new ATOM 0 HB1 ALA A 108 23.929 0.820 4.116 1.00 0.10 H new ATOM 0 HB2 ALA A 108 23.743 0.328 2.416 1.00 0.10 H new ATOM 0 HB3 ALA A 108 25.359 0.692 3.065 1.00 0.10 H new ATOM 1673 N LYS A 109 24.155 4.461 3.970 1.00 0.11 N ATOM 1674 CA LYS A 109 24.644 5.532 4.825 1.00 0.13 C ATOM 1675 C LYS A 109 25.341 5.026 6.085 1.00 0.15 C ATOM 1676 O LYS A 109 25.142 3.893 6.518 1.00 0.14 O ATOM 1677 CB LYS A 109 23.467 6.409 5.233 1.00 0.14 C ATOM 1678 CG LYS A 109 23.132 7.427 4.174 1.00 0.15 C ATOM 1679 CD LYS A 109 22.007 8.358 4.588 1.00 0.17 C ATOM 1680 CE LYS A 109 20.672 7.651 4.534 1.00 0.16 C ATOM 1681 NZ LYS A 109 19.538 8.574 4.801 1.00 0.26 N1+ ATOM 0 H LYS A 109 23.209 4.626 3.625 1.00 0.11 H new ATOM 0 HA LYS A 109 25.384 6.090 4.251 1.00 0.13 H new ATOM 0 HB2 LYS A 109 22.596 5.782 5.423 1.00 0.14 H new ATOM 0 HB3 LYS A 109 23.701 6.920 6.167 1.00 0.14 H new ATOM 0 HG2 LYS A 109 24.021 8.016 3.949 1.00 0.15 H new ATOM 0 HG3 LYS A 109 22.851 6.911 3.256 1.00 0.15 H new ATOM 0 HD2 LYS A 109 22.187 8.726 5.598 1.00 0.17 H new ATOM 0 HD3 LYS A 109 21.989 9.227 3.931 1.00 0.17 H new ATOM 0 HE2 LYS A 109 20.544 7.195 3.553 1.00 0.16 H new ATOM 0 HE3 LYS A 109 20.661 6.843 5.265 1.00 0.16 H new ATOM 0 HZ1 LYS A 109 18.708 8.026 5.105 1.00 0.26 H new ATOM 0 HZ2 LYS A 109 19.804 9.243 5.551 1.00 0.26 H new ATOM 0 HZ3 LYS A 109 19.307 9.100 3.934 1.00 0.26 H new ATOM 1695 N SER A 110 26.116 5.906 6.702 1.00 0.19 N ATOM 1696 CA SER A 110 26.779 5.613 7.966 1.00 0.22 C ATOM 1697 C SER A 110 25.771 5.549 9.096 1.00 0.23 C ATOM 1698 O SER A 110 26.116 5.333 10.259 1.00 0.26 O ATOM 1699 CB SER A 110 27.827 6.678 8.265 1.00 0.27 C ATOM 1700 OG SER A 110 28.710 6.842 7.166 1.00 0.29 O ATOM 0 H SER A 110 26.303 6.842 6.342 1.00 0.19 H new ATOM 0 HA SER A 110 27.268 4.643 7.882 1.00 0.22 H new ATOM 0 HB2 SER A 110 27.336 7.625 8.486 1.00 0.27 H new ATOM 0 HB3 SER A 110 28.393 6.397 9.153 1.00 0.27 H new ATOM 0 HG SER A 110 29.373 7.531 7.379 1.00 0.29 H new ATOM 1706 N ASP A 111 24.525 5.750 8.737 1.00 0.21 N ATOM 1707 CA ASP A 111 23.444 5.750 9.682 1.00 0.23 C ATOM 1708 C ASP A 111 22.515 4.591 9.374 1.00 0.19 C ATOM 1709 O ASP A 111 21.663 4.235 10.190 1.00 0.21 O ATOM 1710 CB ASP A 111 22.705 7.081 9.609 1.00 0.28 C ATOM 1711 CG ASP A 111 21.603 7.201 10.643 1.00 0.77 C ATOM 1712 OD1 ASP A 111 20.417 7.102 10.273 1.00 1.51 O ATOM 1713 OD2 ASP A 111 21.917 7.401 11.834 1.00 0.70 O1- ATOM 0 H ASP A 111 24.236 5.919 7.774 1.00 0.21 H new ATOM 0 HA ASP A 111 23.828 5.628 10.695 1.00 0.23 H new ATOM 0 HB2 ASP A 111 23.417 7.894 9.748 1.00 0.28 H new ATOM 0 HB3 ASP A 111 22.277 7.199 8.614 1.00 0.28 H new ATOM 1718 N ALA A 112 22.683 4.016 8.175 1.00 0.14 N ATOM 1719 CA ALA A 112 21.962 2.816 7.784 1.00 0.11 C ATOM 1720 C ALA A 112 21.938 1.782 8.889 1.00 0.12 C ATOM 1721 O ALA A 112 22.958 1.224 9.299 1.00 0.15 O ATOM 1722 CB ALA A 112 22.554 2.202 6.531 1.00 0.10 C ATOM 0 H ALA A 112 23.318 4.372 7.461 1.00 0.14 H new ATOM 0 HA ALA A 112 20.937 3.125 7.581 1.00 0.11 H new ATOM 0 HB1 ALA A 112 21.993 1.306 6.265 1.00 0.10 H new ATOM 0 HB2 ALA A 112 22.500 2.921 5.713 1.00 0.10 H new ATOM 0 HB3 ALA A 112 23.595 1.937 6.713 1.00 0.10 H new ATOM 1728 N LYS A 113 20.740 1.565 9.345 1.00 0.11 N ATOM 1729 CA LYS A 113 20.424 0.624 10.376 1.00 0.13 C ATOM 1730 C LYS A 113 19.215 -0.169 9.937 1.00 0.12 C ATOM 1731 O LYS A 113 18.079 0.308 9.992 1.00 0.13 O ATOM 1732 CB LYS A 113 20.132 1.368 11.656 1.00 0.15 C ATOM 1733 CG LYS A 113 20.756 0.719 12.876 1.00 0.24 C ATOM 1734 CD LYS A 113 20.420 1.470 14.154 1.00 0.34 C ATOM 1735 CE LYS A 113 21.002 0.776 15.378 1.00 1.46 C ATOM 1736 NZ LYS A 113 22.485 0.661 15.306 1.00 2.22 N1+ ATOM 0 H LYS A 113 19.922 2.061 8.992 1.00 0.11 H new ATOM 0 HA LYS A 113 21.260 -0.053 10.552 1.00 0.13 H new ATOM 0 HB2 LYS A 113 20.500 2.390 11.567 1.00 0.15 H new ATOM 0 HB3 LYS A 113 19.053 1.429 11.796 1.00 0.15 H new ATOM 0 HG2 LYS A 113 20.407 -0.310 12.958 1.00 0.24 H new ATOM 0 HG3 LYS A 113 21.838 0.680 12.752 1.00 0.24 H new ATOM 0 HD2 LYS A 113 20.807 2.487 14.092 1.00 0.34 H new ATOM 0 HD3 LYS A 113 19.338 1.547 14.258 1.00 0.34 H new ATOM 0 HE2 LYS A 113 20.725 1.331 16.274 1.00 1.46 H new ATOM 0 HE3 LYS A 113 20.566 -0.219 15.472 1.00 1.46 H new ATOM 0 HZ1 LYS A 113 22.856 0.373 16.234 1.00 2.22 H new ATOM 0 HZ2 LYS A 113 22.744 -0.051 14.593 1.00 2.22 H new ATOM 0 HZ3 LYS A 113 22.892 1.581 15.041 1.00 2.22 H new ATOM 1750 N PHE A 114 19.471 -1.365 9.485 1.00 0.11 N ATOM 1751 CA PHE A 114 18.467 -2.154 8.809 1.00 0.10 C ATOM 1752 C PHE A 114 17.644 -3.013 9.740 1.00 0.12 C ATOM 1753 O PHE A 114 18.035 -3.313 10.867 1.00 0.15 O ATOM 1754 CB PHE A 114 19.127 -3.017 7.762 1.00 0.08 C ATOM 1755 CG PHE A 114 19.620 -2.215 6.621 1.00 0.07 C ATOM 1756 CD1 PHE A 114 20.884 -1.666 6.646 1.00 0.07 C ATOM 1757 CD2 PHE A 114 18.813 -2.004 5.524 1.00 0.05 C ATOM 1758 CE1 PHE A 114 21.335 -0.917 5.590 1.00 0.07 C ATOM 1759 CE2 PHE A 114 19.256 -1.261 4.468 1.00 0.05 C ATOM 1760 CZ PHE A 114 20.518 -0.714 4.496 1.00 0.06 C ATOM 0 H PHE A 114 20.378 -1.824 9.572 1.00 0.11 H new ATOM 0 HA PHE A 114 17.773 -1.452 8.348 1.00 0.10 H new ATOM 0 HB2 PHE A 114 19.958 -3.561 8.210 1.00 0.08 H new ATOM 0 HB3 PHE A 114 18.416 -3.761 7.403 1.00 0.08 H new ATOM 0 HD1 PHE A 114 21.523 -1.827 7.502 1.00 0.07 H new ATOM 0 HD2 PHE A 114 17.821 -2.430 5.500 1.00 0.05 H new ATOM 0 HE1 PHE A 114 22.326 -0.487 5.614 1.00 0.07 H new ATOM 0 HE2 PHE A 114 18.617 -1.103 3.612 1.00 0.05 H new ATOM 0 HZ PHE A 114 20.870 -0.125 3.662 1.00 0.06 H new ATOM 1770 N THR A 115 16.486 -3.379 9.234 1.00 0.12 N ATOM 1771 CA THR A 115 15.577 -4.273 9.896 1.00 0.13 C ATOM 1772 C THR A 115 15.106 -5.312 8.907 1.00 0.13 C ATOM 1773 O THR A 115 14.879 -5.004 7.736 1.00 0.13 O ATOM 1774 CB THR A 115 14.378 -3.514 10.489 1.00 0.15 C ATOM 1775 OG1 THR A 115 14.062 -2.381 9.672 1.00 0.15 O ATOM 1776 CG2 THR A 115 14.682 -3.053 11.903 1.00 0.20 C ATOM 0 H THR A 115 16.148 -3.052 8.329 1.00 0.12 H new ATOM 0 HA THR A 115 16.097 -4.757 10.723 1.00 0.13 H new ATOM 0 HB THR A 115 13.524 -4.191 10.517 1.00 0.15 H new ATOM 0 HG1 THR A 115 13.297 -1.904 10.056 1.00 0.15 H new ATOM 0 HG21 THR A 115 13.821 -2.518 12.304 1.00 0.20 H new ATOM 0 HG22 THR A 115 14.896 -3.919 12.530 1.00 0.20 H new ATOM 0 HG23 THR A 115 15.548 -2.391 11.892 1.00 0.20 H new ATOM 1784 N ASP A 116 15.035 -6.542 9.370 1.00 0.16 N ATOM 1785 CA ASP A 116 14.489 -7.637 8.591 1.00 0.18 C ATOM 1786 C ASP A 116 13.019 -7.425 8.412 1.00 0.17 C ATOM 1787 O ASP A 116 12.185 -8.087 9.034 1.00 0.23 O ATOM 1788 CB ASP A 116 14.719 -8.964 9.291 1.00 0.24 C ATOM 1789 CG ASP A 116 16.083 -9.554 9.020 1.00 0.80 C ATOM 1790 OD1 ASP A 116 17.030 -9.253 9.779 1.00 1.36 O ATOM 1791 OD2 ASP A 116 16.218 -10.324 8.042 1.00 0.88 O1- ATOM 0 H ASP A 116 15.355 -6.813 10.300 1.00 0.16 H new ATOM 0 HA ASP A 116 14.990 -7.662 7.623 1.00 0.18 H new ATOM 0 HB2 ASP A 116 14.597 -8.826 10.365 1.00 0.24 H new ATOM 0 HB3 ASP A 116 13.954 -9.672 8.972 1.00 0.24 H new ATOM 1796 N ILE A 117 12.718 -6.475 7.582 1.00 0.14 N ATOM 1797 CA ILE A 117 11.370 -6.053 7.398 1.00 0.13 C ATOM 1798 C ILE A 117 10.595 -7.019 6.554 1.00 0.15 C ATOM 1799 O ILE A 117 10.967 -7.331 5.423 1.00 0.18 O ATOM 1800 CB ILE A 117 11.288 -4.653 6.804 1.00 0.12 C ATOM 1801 CG1 ILE A 117 11.868 -3.678 7.814 1.00 0.12 C ATOM 1802 CG2 ILE A 117 9.847 -4.299 6.448 1.00 0.12 C ATOM 1803 CD1 ILE A 117 11.581 -2.229 7.506 1.00 0.12 C ATOM 0 H ILE A 117 13.401 -5.973 7.015 1.00 0.14 H new ATOM 0 HA ILE A 117 10.918 -6.027 8.390 1.00 0.13 H new ATOM 0 HB ILE A 117 11.861 -4.602 5.878 1.00 0.12 H new ATOM 0 HG12 ILE A 117 11.470 -3.914 8.801 1.00 0.12 H new ATOM 0 HG13 ILE A 117 12.947 -3.821 7.863 1.00 0.12 H new ATOM 0 HG21 ILE A 117 9.813 -3.295 6.026 1.00 0.12 H new ATOM 0 HG22 ILE A 117 9.467 -5.013 5.718 1.00 0.12 H new ATOM 0 HG23 ILE A 117 9.231 -4.336 7.346 1.00 0.12 H new ATOM 0 HD11 ILE A 117 12.029 -1.598 8.274 1.00 0.12 H new ATOM 0 HD12 ILE A 117 12.003 -1.973 6.534 1.00 0.12 H new ATOM 0 HD13 ILE A 117 10.503 -2.068 7.487 1.00 0.12 H new ATOM 1815 N LYS A 118 9.540 -7.523 7.143 1.00 0.14 N ATOM 1816 CA LYS A 118 8.589 -8.313 6.419 1.00 0.16 C ATOM 1817 C LYS A 118 7.317 -7.552 6.278 1.00 0.14 C ATOM 1818 O LYS A 118 6.548 -7.365 7.222 1.00 0.22 O ATOM 1819 CB LYS A 118 8.331 -9.620 7.124 1.00 0.23 C ATOM 1820 CG LYS A 118 9.611 -10.320 7.436 1.00 0.30 C ATOM 1821 CD LYS A 118 10.227 -10.981 6.217 1.00 0.38 C ATOM 1822 CE LYS A 118 11.395 -11.869 6.609 1.00 1.10 C ATOM 1823 NZ LYS A 118 12.050 -12.494 5.430 1.00 1.87 N1+ ATOM 0 H LYS A 118 9.321 -7.396 8.131 1.00 0.14 H new ATOM 0 HA LYS A 118 8.996 -8.533 5.432 1.00 0.16 H new ATOM 0 HB2 LYS A 118 7.778 -9.437 8.045 1.00 0.23 H new ATOM 0 HB3 LYS A 118 7.706 -10.258 6.498 1.00 0.23 H new ATOM 0 HG2 LYS A 118 10.319 -9.605 7.854 1.00 0.30 H new ATOM 0 HG3 LYS A 118 9.431 -11.075 8.202 1.00 0.30 H new ATOM 0 HD2 LYS A 118 9.472 -11.574 5.701 1.00 0.38 H new ATOM 0 HD3 LYS A 118 10.566 -10.217 5.517 1.00 0.38 H new ATOM 0 HE2 LYS A 118 12.128 -11.279 7.159 1.00 1.10 H new ATOM 0 HE3 LYS A 118 11.044 -12.650 7.283 1.00 1.10 H new ATOM 0 HZ1 LYS A 118 12.841 -13.090 5.748 1.00 1.87 H new ATOM 0 HZ2 LYS A 118 11.359 -13.079 4.918 1.00 1.87 H new ATOM 0 HZ3 LYS A 118 12.409 -11.750 4.798 1.00 1.87 H new ATOM 1837 N THR A 119 7.134 -7.102 5.089 1.00 0.10 N ATOM 1838 CA THR A 119 5.936 -6.431 4.692 1.00 0.09 C ATOM 1839 C THR A 119 4.881 -7.458 4.429 1.00 0.12 C ATOM 1840 O THR A 119 3.696 -7.153 4.290 1.00 0.16 O ATOM 1841 CB THR A 119 6.199 -5.674 3.406 1.00 0.07 C ATOM 1842 OG1 THR A 119 6.494 -6.596 2.353 1.00 0.08 O ATOM 1843 CG2 THR A 119 7.367 -4.771 3.598 1.00 0.06 C ATOM 0 H THR A 119 7.825 -7.189 4.344 1.00 0.10 H new ATOM 0 HA THR A 119 5.615 -5.743 5.474 1.00 0.09 H new ATOM 0 HB THR A 119 5.315 -5.092 3.145 1.00 0.07 H new ATOM 0 HG1 THR A 119 7.367 -7.010 2.516 1.00 0.08 H new ATOM 0 HG21 THR A 119 7.560 -4.224 2.675 1.00 0.06 H new ATOM 0 HG22 THR A 119 7.153 -4.065 4.400 1.00 0.06 H new ATOM 0 HG23 THR A 119 8.245 -5.362 3.860 1.00 0.06 H new ATOM 1851 N GLY A 120 5.342 -8.692 4.341 1.00 0.13 N ATOM 1852 CA GLY A 120 4.489 -9.731 3.873 1.00 0.14 C ATOM 1853 C GLY A 120 4.626 -9.912 2.377 1.00 0.13 C ATOM 1854 O GLY A 120 4.382 -10.996 1.848 1.00 0.18 O ATOM 0 H GLY A 120 6.289 -8.981 4.587 1.00 0.13 H new ATOM 0 HA2 GLY A 120 4.735 -10.664 4.380 1.00 0.14 H new ATOM 0 HA3 GLY A 120 3.454 -9.496 4.121 1.00 0.14 H new ATOM 1858 N ASN A 121 5.042 -8.846 1.690 1.00 0.10 N ATOM 1859 CA ASN A 121 5.301 -8.912 0.265 1.00 0.10 C ATOM 1860 C ASN A 121 6.686 -9.470 0.080 1.00 0.16 C ATOM 1861 O ASN A 121 7.648 -8.737 0.013 1.00 0.30 O ATOM 1862 CB ASN A 121 5.210 -7.517 -0.367 1.00 0.11 C ATOM 1863 CG ASN A 121 5.306 -7.540 -1.875 1.00 0.16 C ATOM 1864 OD1 ASN A 121 5.092 -8.568 -2.516 1.00 0.45 O ATOM 1865 ND2 ASN A 121 5.590 -6.387 -2.454 1.00 0.13 N ATOM 0 H ASN A 121 5.205 -7.929 2.106 1.00 0.10 H new ATOM 0 HA ASN A 121 4.560 -9.546 -0.221 1.00 0.10 H new ATOM 0 HB2 ASN A 121 4.267 -7.054 -0.076 1.00 0.11 H new ATOM 0 HB3 ASN A 121 6.008 -6.891 0.032 1.00 0.11 H new ATOM 0 HD21 ASN A 121 5.639 -6.325 -3.471 1.00 0.13 H new ATOM 0 HD22 ASN A 121 5.761 -5.558 -1.884 1.00 0.13 H new ATOM 1872 N THR A 122 6.754 -10.787 0.009 1.00 0.15 N ATOM 1873 CA THR A 122 8.003 -11.520 -0.007 1.00 0.16 C ATOM 1874 C THR A 122 8.998 -11.004 -1.020 1.00 0.12 C ATOM 1875 O THR A 122 10.116 -10.724 -0.677 1.00 0.11 O ATOM 1876 CB THR A 122 7.746 -12.976 -0.301 1.00 0.20 C ATOM 1877 OG1 THR A 122 6.791 -13.506 0.629 1.00 0.26 O ATOM 1878 CG2 THR A 122 9.043 -13.741 -0.226 1.00 0.19 C ATOM 0 H THR A 122 5.929 -11.385 -0.040 1.00 0.15 H new ATOM 0 HA THR A 122 8.437 -11.383 0.984 1.00 0.16 H new ATOM 0 HB THR A 122 7.335 -13.076 -1.306 1.00 0.20 H new ATOM 0 HG1 THR A 122 6.629 -14.452 0.429 1.00 0.26 H new ATOM 0 HG21 THR A 122 8.857 -14.794 -0.439 1.00 0.19 H new ATOM 0 HG22 THR A 122 9.744 -13.341 -0.959 1.00 0.19 H new ATOM 0 HG23 THR A 122 9.467 -13.642 0.773 1.00 0.19 H new ATOM 1886 N GLU A 123 8.594 -10.911 -2.257 1.00 0.14 N ATOM 1887 CA GLU A 123 9.458 -10.415 -3.316 1.00 0.14 C ATOM 1888 C GLU A 123 10.003 -9.060 -2.949 1.00 0.11 C ATOM 1889 O GLU A 123 11.156 -8.759 -3.203 1.00 0.15 O ATOM 1890 CB GLU A 123 8.677 -10.323 -4.604 1.00 0.21 C ATOM 1891 CG GLU A 123 7.969 -11.611 -4.936 1.00 0.30 C ATOM 1892 CD GLU A 123 8.586 -12.327 -6.115 1.00 1.16 C ATOM 1893 OE1 GLU A 123 9.471 -13.176 -5.899 1.00 1.66 O ATOM 1894 OE2 GLU A 123 8.199 -12.042 -7.265 1.00 1.46 O1- ATOM 0 H GLU A 123 7.659 -11.174 -2.569 1.00 0.14 H new ATOM 0 HA GLU A 123 10.292 -11.104 -3.448 1.00 0.14 H new ATOM 0 HB2 GLU A 123 7.946 -9.518 -4.526 1.00 0.21 H new ATOM 0 HB3 GLU A 123 9.353 -10.062 -5.418 1.00 0.21 H new ATOM 0 HG2 GLU A 123 7.990 -12.267 -4.066 1.00 0.30 H new ATOM 0 HG3 GLU A 123 6.921 -11.400 -5.151 1.00 0.30 H new ATOM 1901 N LEU A 124 9.171 -8.271 -2.303 1.00 0.09 N ATOM 1902 CA LEU A 124 9.587 -6.985 -1.809 1.00 0.07 C ATOM 1903 C LEU A 124 10.507 -7.193 -0.642 1.00 0.08 C ATOM 1904 O LEU A 124 11.539 -6.575 -0.538 1.00 0.08 O ATOM 1905 CB LEU A 124 8.396 -6.207 -1.327 1.00 0.07 C ATOM 1906 CG LEU A 124 8.755 -5.064 -0.419 1.00 0.05 C ATOM 1907 CD1 LEU A 124 9.471 -4.012 -1.202 1.00 0.04 C ATOM 1908 CD2 LEU A 124 7.527 -4.522 0.239 1.00 0.05 C ATOM 0 H LEU A 124 8.197 -8.504 -2.109 1.00 0.09 H new ATOM 0 HA LEU A 124 10.085 -6.439 -2.611 1.00 0.07 H new ATOM 0 HB2 LEU A 124 7.852 -5.820 -2.188 1.00 0.07 H new ATOM 0 HB3 LEU A 124 7.720 -6.881 -0.800 1.00 0.07 H new ATOM 0 HG LEU A 124 9.421 -5.415 0.369 1.00 0.05 H new ATOM 0 HD11 LEU A 124 9.732 -3.183 -0.544 1.00 0.04 H new ATOM 0 HD12 LEU A 124 10.380 -4.434 -1.632 1.00 0.04 H new ATOM 0 HD13 LEU A 124 8.825 -3.651 -2.002 1.00 0.04 H new ATOM 0 HD21 LEU A 124 7.800 -3.695 0.894 1.00 0.05 H new ATOM 0 HD22 LEU A 124 6.832 -4.168 -0.523 1.00 0.05 H new ATOM 0 HD23 LEU A 124 7.052 -5.308 0.826 1.00 0.05 H new ATOM 1920 N ASP A 125 10.089 -8.092 0.212 1.00 0.09 N ATOM 1921 CA ASP A 125 10.800 -8.485 1.401 1.00 0.12 C ATOM 1922 C ASP A 125 12.201 -8.941 1.026 1.00 0.12 C ATOM 1923 O ASP A 125 13.154 -8.806 1.795 1.00 0.19 O ATOM 1924 CB ASP A 125 9.972 -9.601 2.044 1.00 0.21 C ATOM 1925 CG ASP A 125 9.025 -9.113 3.118 1.00 0.97 C ATOM 1926 OD1 ASP A 125 8.502 -9.955 3.876 1.00 1.49 O ATOM 1927 OD2 ASP A 125 8.760 -7.893 3.180 1.00 1.21 O1- ATOM 0 H ASP A 125 9.207 -8.591 0.093 1.00 0.09 H new ATOM 0 HA ASP A 125 10.923 -7.665 2.109 1.00 0.12 H new ATOM 0 HB2 ASP A 125 9.398 -10.108 1.269 1.00 0.21 H new ATOM 0 HB3 ASP A 125 10.647 -10.340 2.476 1.00 0.21 H new ATOM 1932 N LYS A 126 12.296 -9.475 -0.179 1.00 0.10 N ATOM 1933 CA LYS A 126 13.548 -9.867 -0.775 1.00 0.10 C ATOM 1934 C LYS A 126 14.286 -8.703 -1.405 1.00 0.11 C ATOM 1935 O LYS A 126 15.506 -8.730 -1.501 1.00 0.17 O ATOM 1936 CB LYS A 126 13.273 -10.944 -1.817 1.00 0.11 C ATOM 1937 CG LYS A 126 12.439 -12.084 -1.276 1.00 0.13 C ATOM 1938 CD LYS A 126 12.524 -13.316 -2.161 1.00 0.18 C ATOM 1939 CE LYS A 126 12.197 -14.582 -1.386 1.00 0.62 C ATOM 1940 NZ LYS A 126 12.311 -15.800 -2.231 1.00 1.29 N1+ ATOM 0 H LYS A 126 11.487 -9.649 -0.776 1.00 0.10 H new ATOM 0 HA LYS A 126 14.195 -10.250 0.014 1.00 0.10 H new ATOM 0 HB2 LYS A 126 12.760 -10.497 -2.668 1.00 0.11 H new ATOM 0 HB3 LYS A 126 14.221 -11.336 -2.186 1.00 0.11 H new ATOM 0 HG2 LYS A 126 12.776 -12.335 -0.270 1.00 0.13 H new ATOM 0 HG3 LYS A 126 11.399 -11.767 -1.194 1.00 0.13 H new ATOM 0 HD2 LYS A 126 11.834 -13.212 -2.998 1.00 0.18 H new ATOM 0 HD3 LYS A 126 13.526 -13.394 -2.582 1.00 0.18 H new ATOM 0 HE2 LYS A 126 12.870 -14.669 -0.533 1.00 0.62 H new ATOM 0 HE3 LYS A 126 11.185 -14.511 -0.987 1.00 0.62 H new ATOM 0 HZ1 LYS A 126 12.079 -16.640 -1.663 1.00 1.29 H new ATOM 0 HZ2 LYS A 126 11.650 -15.731 -3.031 1.00 1.29 H new ATOM 0 HZ3 LYS A 126 13.283 -15.883 -2.591 1.00 1.29 H new ATOM 1954 N VAL A 127 13.576 -7.674 -1.806 1.00 0.08 N ATOM 1955 CA VAL A 127 14.224 -6.545 -2.421 1.00 0.07 C ATOM 1956 C VAL A 127 14.609 -5.557 -1.339 1.00 0.06 C ATOM 1957 O VAL A 127 15.597 -4.834 -1.448 1.00 0.06 O ATOM 1958 CB VAL A 127 13.341 -5.853 -3.460 1.00 0.07 C ATOM 1959 CG1 VAL A 127 14.119 -4.752 -4.147 1.00 0.07 C ATOM 1960 CG2 VAL A 127 12.830 -6.844 -4.486 1.00 0.09 C ATOM 0 H VAL A 127 12.563 -7.597 -1.718 1.00 0.08 H new ATOM 0 HA VAL A 127 15.106 -6.910 -2.948 1.00 0.07 H new ATOM 0 HB VAL A 127 12.482 -5.422 -2.946 1.00 0.07 H new ATOM 0 HG11 VAL A 127 13.483 -4.264 -4.886 1.00 0.07 H new ATOM 0 HG12 VAL A 127 14.444 -4.020 -3.407 1.00 0.07 H new ATOM 0 HG13 VAL A 127 14.991 -5.178 -4.643 1.00 0.07 H new ATOM 0 HG21 VAL A 127 12.205 -6.325 -5.213 1.00 0.09 H new ATOM 0 HG22 VAL A 127 13.674 -7.306 -4.998 1.00 0.09 H new ATOM 0 HG23 VAL A 127 12.243 -7.615 -3.987 1.00 0.09 H new ATOM 1970 N LEU A 128 13.819 -5.566 -0.282 1.00 0.06 N ATOM 1971 CA LEU A 128 14.121 -4.828 0.922 1.00 0.05 C ATOM 1972 C LEU A 128 15.488 -5.266 1.359 1.00 0.06 C ATOM 1973 O LEU A 128 16.396 -4.486 1.624 1.00 0.06 O ATOM 1974 CB LEU A 128 13.149 -5.220 2.020 1.00 0.06 C ATOM 1975 CG LEU A 128 11.697 -4.926 1.731 1.00 0.06 C ATOM 1976 CD1 LEU A 128 10.847 -5.237 2.949 1.00 0.07 C ATOM 1977 CD2 LEU A 128 11.525 -3.484 1.302 1.00 0.06 C ATOM 0 H LEU A 128 12.945 -6.090 -0.238 1.00 0.06 H new ATOM 0 HA LEU A 128 14.059 -3.755 0.739 1.00 0.05 H new ATOM 0 HB2 LEU A 128 13.255 -6.288 2.212 1.00 0.06 H new ATOM 0 HB3 LEU A 128 13.432 -4.701 2.936 1.00 0.06 H new ATOM 0 HG LEU A 128 11.365 -5.563 0.911 1.00 0.06 H new ATOM 0 HD11 LEU A 128 9.802 -5.021 2.728 1.00 0.07 H new ATOM 0 HD12 LEU A 128 10.953 -6.291 3.207 1.00 0.07 H new ATOM 0 HD13 LEU A 128 11.175 -4.623 3.788 1.00 0.07 H new ATOM 0 HD21 LEU A 128 10.472 -3.288 1.097 1.00 0.06 H new ATOM 0 HD22 LEU A 128 11.869 -2.824 2.098 1.00 0.06 H new ATOM 0 HD23 LEU A 128 12.110 -3.300 0.401 1.00 0.06 H new ATOM 1989 N ASP A 129 15.576 -6.579 1.360 1.00 0.06 N ATOM 1990 CA ASP A 129 16.749 -7.336 1.747 1.00 0.07 C ATOM 1991 C ASP A 129 17.922 -7.012 0.876 1.00 0.07 C ATOM 1992 O ASP A 129 19.045 -6.842 1.332 1.00 0.07 O ATOM 1993 CB ASP A 129 16.434 -8.779 1.513 1.00 0.10 C ATOM 1994 CG ASP A 129 16.891 -9.681 2.637 1.00 0.17 C ATOM 1995 OD1 ASP A 129 18.049 -10.140 2.605 1.00 0.37 O ATOM 1996 OD2 ASP A 129 16.092 -9.939 3.559 1.00 0.35 O1- ATOM 0 H ASP A 129 14.798 -7.175 1.079 1.00 0.06 H new ATOM 0 HA ASP A 129 16.993 -7.103 2.784 1.00 0.07 H new ATOM 0 HB2 ASP A 129 15.358 -8.892 1.381 1.00 0.10 H new ATOM 0 HB3 ASP A 129 16.905 -9.101 0.584 1.00 0.10 H new ATOM 2001 N LYS A 130 17.615 -7.000 -0.396 1.00 0.07 N ATOM 2002 CA LYS A 130 18.535 -6.672 -1.450 1.00 0.07 C ATOM 2003 C LYS A 130 19.309 -5.447 -1.086 1.00 0.06 C ATOM 2004 O LYS A 130 20.527 -5.395 -1.206 1.00 0.07 O ATOM 2005 CB LYS A 130 17.676 -6.442 -2.669 1.00 0.08 C ATOM 2006 CG LYS A 130 17.773 -7.477 -3.771 1.00 0.12 C ATOM 2007 CD LYS A 130 17.883 -8.862 -3.234 1.00 0.15 C ATOM 2008 CE LYS A 130 19.318 -9.385 -3.232 1.00 1.00 C ATOM 2009 NZ LYS A 130 19.889 -9.469 -4.605 1.00 1.66 N1+ ATOM 0 H LYS A 130 16.681 -7.227 -0.737 1.00 0.07 H new ATOM 0 HA LYS A 130 19.267 -7.460 -1.629 1.00 0.07 H new ATOM 0 HB2 LYS A 130 16.636 -6.383 -2.347 1.00 0.08 H new ATOM 0 HB3 LYS A 130 17.935 -5.470 -3.090 1.00 0.08 H new ATOM 0 HG2 LYS A 130 16.894 -7.406 -4.412 1.00 0.12 H new ATOM 0 HG3 LYS A 130 18.640 -7.261 -4.395 1.00 0.12 H new ATOM 0 HD2 LYS A 130 17.492 -8.884 -2.217 1.00 0.15 H new ATOM 0 HD3 LYS A 130 17.259 -9.528 -3.830 1.00 0.15 H new ATOM 0 HE2 LYS A 130 19.940 -8.731 -2.621 1.00 1.00 H new ATOM 0 HE3 LYS A 130 19.343 -10.372 -2.769 1.00 1.00 H new ATOM 0 HZ1 LYS A 130 20.620 -10.208 -4.632 1.00 1.66 H new ATOM 0 HZ2 LYS A 130 19.134 -9.703 -5.281 1.00 1.66 H new ATOM 0 HZ3 LYS A 130 20.312 -8.554 -4.862 1.00 1.66 H new ATOM 2023 N ALA A 131 18.583 -4.504 -0.564 1.00 0.06 N ATOM 2024 CA ALA A 131 19.157 -3.245 -0.155 1.00 0.05 C ATOM 2025 C ALA A 131 20.014 -3.443 1.064 1.00 0.05 C ATOM 2026 O ALA A 131 21.161 -3.034 1.109 1.00 0.05 O ATOM 2027 CB ALA A 131 18.071 -2.258 0.155 1.00 0.04 C ATOM 0 H ALA A 131 17.578 -4.580 -0.407 1.00 0.06 H new ATOM 0 HA ALA A 131 19.770 -2.860 -0.970 1.00 0.05 H new ATOM 0 HB1 ALA A 131 18.516 -1.312 0.463 1.00 0.04 H new ATOM 0 HB2 ALA A 131 17.459 -2.100 -0.733 1.00 0.04 H new ATOM 0 HB3 ALA A 131 17.447 -2.644 0.961 1.00 0.04 H new ATOM 2033 N ILE A 132 19.442 -4.076 2.057 1.00 0.05 N ATOM 2034 CA ILE A 132 20.161 -4.419 3.264 1.00 0.06 C ATOM 2035 C ILE A 132 21.432 -5.173 2.950 1.00 0.08 C ATOM 2036 O ILE A 132 22.378 -5.190 3.738 1.00 0.09 O ATOM 2037 CB ILE A 132 19.298 -5.300 4.151 1.00 0.07 C ATOM 2038 CG1 ILE A 132 17.875 -4.761 4.095 1.00 0.06 C ATOM 2039 CG2 ILE A 132 19.835 -5.341 5.572 1.00 0.08 C ATOM 2040 CD1 ILE A 132 16.956 -5.193 5.219 1.00 0.07 C ATOM 0 H ILE A 132 18.465 -4.369 2.054 1.00 0.05 H new ATOM 0 HA ILE A 132 20.409 -3.487 3.772 1.00 0.06 H new ATOM 0 HB ILE A 132 19.313 -6.330 3.794 1.00 0.07 H new ATOM 0 HG12 ILE A 132 17.920 -3.672 4.088 1.00 0.06 H new ATOM 0 HG13 ILE A 132 17.428 -5.068 3.149 1.00 0.06 H new ATOM 0 HG21 ILE A 132 19.197 -5.979 6.184 1.00 0.08 H new ATOM 0 HG22 ILE A 132 20.849 -5.740 5.566 1.00 0.08 H new ATOM 0 HG23 ILE A 132 19.844 -4.333 5.987 1.00 0.08 H new ATOM 0 HD11 ILE A 132 15.971 -4.749 5.075 1.00 0.07 H new ATOM 0 HD12 ILE A 132 16.868 -6.279 5.220 1.00 0.07 H new ATOM 0 HD13 ILE A 132 17.367 -4.862 6.173 1.00 0.07 H new ATOM 2052 N SER A 133 21.445 -5.786 1.788 1.00 0.08 N ATOM 2053 CA SER A 133 22.579 -6.559 1.374 1.00 0.10 C ATOM 2054 C SER A 133 23.667 -5.632 0.834 1.00 0.08 C ATOM 2055 O SER A 133 24.834 -6.006 0.717 1.00 0.11 O ATOM 2056 CB SER A 133 22.145 -7.602 0.354 1.00 0.13 C ATOM 2057 OG SER A 133 23.218 -8.036 -0.468 1.00 1.33 O ATOM 0 H SER A 133 20.678 -5.760 1.116 1.00 0.08 H new ATOM 0 HA SER A 133 23.001 -7.093 2.225 1.00 0.10 H new ATOM 0 HB2 SER A 133 21.720 -8.460 0.875 1.00 0.13 H new ATOM 0 HB3 SER A 133 21.356 -7.187 -0.273 1.00 0.13 H new ATOM 0 HG SER A 133 22.892 -8.705 -1.105 1.00 1.33 H new ATOM 2063 N LEU A 134 23.252 -4.416 0.514 1.00 0.08 N ATOM 2064 CA LEU A 134 24.161 -3.334 0.183 1.00 0.08 C ATOM 2065 C LEU A 134 24.734 -2.770 1.470 1.00 0.08 C ATOM 2066 O LEU A 134 25.861 -2.274 1.499 1.00 0.10 O ATOM 2067 CB LEU A 134 23.430 -2.228 -0.564 1.00 0.07 C ATOM 2068 CG LEU A 134 23.205 -2.387 -2.061 1.00 0.08 C ATOM 2069 CD1 LEU A 134 22.564 -3.706 -2.415 1.00 0.08 C ATOM 2070 CD2 LEU A 134 22.356 -1.234 -2.526 1.00 0.08 C ATOM 0 H LEU A 134 22.267 -4.152 0.477 1.00 0.08 H new ATOM 0 HA LEU A 134 24.956 -3.719 -0.455 1.00 0.08 H new ATOM 0 HB2 LEU A 134 22.455 -2.100 -0.094 1.00 0.07 H new ATOM 0 HB3 LEU A 134 23.983 -1.302 -0.409 1.00 0.07 H new ATOM 0 HG LEU A 134 24.171 -2.382 -2.566 1.00 0.08 H new ATOM 0 HD11 LEU A 134 22.427 -3.766 -3.495 1.00 0.08 H new ATOM 0 HD12 LEU A 134 23.206 -4.523 -2.085 1.00 0.08 H new ATOM 0 HD13 LEU A 134 21.595 -3.784 -1.921 1.00 0.08 H new ATOM 0 HD21 LEU A 134 22.178 -1.322 -3.598 1.00 0.08 H new ATOM 0 HD22 LEU A 134 21.403 -1.248 -1.998 1.00 0.08 H new ATOM 0 HD23 LEU A 134 22.872 -0.296 -2.320 1.00 0.08 H new ATOM 2082 N GLY A 135 23.933 -2.847 2.534 1.00 0.09 N ATOM 2083 CA GLY A 135 24.369 -2.374 3.831 1.00 0.12 C ATOM 2084 C GLY A 135 25.526 -3.178 4.388 1.00 0.27 C ATOM 2085 O GLY A 135 26.328 -2.616 5.158 1.00 1.05 O ATOM 2086 OXT GLY A 135 25.642 -4.378 4.058 1.00 1.19 O ATOM 0 H GLY A 135 22.988 -3.231 2.515 1.00 0.09 H new ATOM 0 HA2 GLY A 135 24.664 -1.328 3.751 1.00 0.12 H new ATOM 0 HA3 GLY A 135 23.533 -2.417 4.529 1.00 0.12 H new