USER MOD reduce.3.24.130724 H: found=0, std=0, add=872, rem=0, adj=36 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 37 THR OG1 : rot 180:sc= 0.0311 USER MOD Set 1.2: A 38 ASN : amide:sc= -2.41! C(o=-2.3!,f=-8.3!) USER MOD Set 1.3: A 40 ASN : amide:sc= 0 X(o=-2.3,f=-2.3) USER MOD Set 1.4: A 42 THR OG1 : rot 180:sc= 0.0404 USER MOD Set 2.1: A 32 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 36 TYR OH : rot 180:sc= 0.296 USER MOD Set 2.3: A 77 SER OG : rot 6:sc= 0.992 USER MOD Set 2.4: A 81 GLN :FLIP amide:sc= -0.144 F(o=-0.25,f=1.1) USER MOD Single : A 29 ASN : amide:sc= -4.26! C(o=-4.3!,f=-6.6!) USER MOD Single : A 30 THR OG1 : rot 60:sc= 1.22 USER MOD Single : A 39 SER OG : rot 180:sc= 0.00201 USER MOD Single : A 41 LYS NZ :NH3+ -166:sc= -0.721! (180deg=-1.33!) USER MOD Single : A 45 LYS NZ :NH3+ -155:sc= 1.14 (180deg=0.881) USER MOD Single : A 46 ASN :FLIP amide:sc= -1.92 F(o=-4!,f=-1.9) USER MOD Single : A 47 SER OG : rot 180:sc= 0.021 USER MOD Single : A 48 GLN :FLIP amide:sc=-0.00936 F(o=-2.7,f=-0.0094) 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 :FLIP amide:sc= -14.9! C(o=-16!,f=-15!) USER MOD Single : A 56 LYS NZ :NH3+ 163:sc= 1.21 (180deg=0.931) 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= -7.22! C(o=-9!,f=-7.2!) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ -155:sc= -0.101 (180deg=-0.517) USER MOD Single : A 73 SER OG : rot 89:sc= 1.25 USER MOD Single : A 74 LYS NZ :NH3+ -161:sc= -0.0709 (180deg=-0.257) USER MOD Single : A 75 TYR OH : rot 165:sc=-3.39e-05 USER MOD Single : A 80 THR OG1 : rot 92:sc= 1.26 USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 86 GLN :FLIP amide:sc= -1.59! C(o=-2.4!,f=-1.6!) USER MOD Single : A 89 ASN : amide:sc= -7.68! C(o=-7.7!,f=-13!) USER MOD Single : A 91 GLN : amide:sc= -0.0449 K(o=-0.045,f=-11!) USER MOD Single : A 94 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0336) 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+ -162:sc= 0.75 (180deg=0.521) USER MOD Single : A 110 SER OG : rot 180:sc= 0 USER MOD Single : A 113 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 115 THR OG1 : rot -137:sc= -0.0777 USER MOD Single : A 118 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0408) USER MOD Single : A 119 THR OG1 : rot -75:sc= -0.354! USER MOD Single : A 121 ASN : amide:sc= -2.67! C(o=-2.7!,f=-8.5!) 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+ 173:sc= 0 (180deg=-0.0288) USER MOD Single : A 133 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 353 N VAL A 25 -12.665 4.120 -3.241 1.00 0.22 N ATOM 354 CA VAL A 25 -12.044 2.826 -3.355 1.00 0.20 C ATOM 355 C VAL A 25 -11.168 2.707 -4.580 1.00 0.22 C ATOM 356 O VAL A 25 -10.000 2.355 -4.475 1.00 0.23 O ATOM 357 CB VAL A 25 -13.096 1.702 -3.387 1.00 0.30 C ATOM 358 CG1 VAL A 25 -12.455 0.358 -3.669 1.00 1.01 C ATOM 359 CG2 VAL A 25 -13.855 1.650 -2.089 1.00 0.85 C ATOM 0 HA VAL A 25 -11.416 2.720 -2.471 1.00 0.20 H new ATOM 0 HB VAL A 25 -13.793 1.924 -4.195 1.00 0.30 H new ATOM 0 HG11 VAL A 25 -13.223 -0.415 -3.685 1.00 1.01 H new ATOM 0 HG12 VAL A 25 -11.952 0.390 -4.636 1.00 1.01 H new ATOM 0 HG13 VAL A 25 -11.728 0.131 -2.889 1.00 1.01 H new ATOM 0 HG21 VAL A 25 -14.594 0.850 -2.131 1.00 0.85 H new ATOM 0 HG22 VAL A 25 -13.162 1.461 -1.269 1.00 0.85 H new ATOM 0 HG23 VAL A 25 -14.360 2.602 -1.925 1.00 0.85 H new ATOM 369 N ASP A 26 -11.747 2.972 -5.733 1.00 0.25 N ATOM 370 CA ASP A 26 -11.054 2.776 -6.995 1.00 0.27 C ATOM 371 C ASP A 26 -9.748 3.558 -7.033 1.00 0.23 C ATOM 372 O ASP A 26 -8.718 2.998 -7.348 1.00 0.22 O ATOM 373 CB ASP A 26 -11.930 3.156 -8.186 1.00 0.32 C ATOM 374 CG ASP A 26 -11.271 2.812 -9.509 1.00 0.39 C ATOM 375 OD1 ASP A 26 -11.034 1.614 -9.770 1.00 0.51 O ATOM 376 OD2 ASP A 26 -10.995 3.737 -10.300 1.00 0.46 O1- ATOM 0 H ASP A 26 -12.699 3.325 -5.825 1.00 0.25 H new ATOM 0 HA ASP A 26 -10.825 1.713 -7.070 1.00 0.27 H new ATOM 0 HB2 ASP A 26 -12.887 2.639 -8.112 1.00 0.32 H new ATOM 0 HB3 ASP A 26 -12.142 4.225 -8.154 1.00 0.32 H new ATOM 381 N ASP A 27 -9.792 4.840 -6.677 1.00 0.22 N ATOM 382 CA ASP A 27 -8.591 5.680 -6.648 1.00 0.21 C ATOM 383 C ASP A 27 -7.625 5.167 -5.618 1.00 0.16 C ATOM 384 O ASP A 27 -6.417 5.134 -5.852 1.00 0.16 O ATOM 385 CB ASP A 27 -8.910 7.135 -6.302 1.00 0.24 C ATOM 386 CG ASP A 27 -9.404 7.936 -7.489 1.00 0.29 C ATOM 387 OD1 ASP A 27 -10.629 8.180 -7.574 1.00 0.42 O ATOM 388 OD2 ASP A 27 -8.583 8.313 -8.350 1.00 0.45 O1- ATOM 0 H ASP A 27 -10.648 5.323 -6.403 1.00 0.22 H new ATOM 0 HA ASP A 27 -8.159 5.639 -7.648 1.00 0.21 H new ATOM 0 HB2 ASP A 27 -9.666 7.158 -5.517 1.00 0.24 H new ATOM 0 HB3 ASP A 27 -8.016 7.610 -5.898 1.00 0.24 H new ATOM 393 N PHE A 28 -8.171 4.776 -4.472 1.00 0.13 N ATOM 394 CA PHE A 28 -7.376 4.170 -3.429 1.00 0.10 C ATOM 395 C PHE A 28 -6.608 3.033 -4.032 1.00 0.10 C ATOM 396 O PHE A 28 -5.393 3.057 -4.125 1.00 0.09 O ATOM 397 CB PHE A 28 -8.251 3.611 -2.298 1.00 0.09 C ATOM 398 CG PHE A 28 -7.482 2.770 -1.332 1.00 0.08 C ATOM 399 CD1 PHE A 28 -6.820 3.338 -0.258 1.00 0.08 C ATOM 400 CD2 PHE A 28 -7.458 1.404 -1.476 1.00 0.08 C ATOM 401 CE1 PHE A 28 -6.159 2.553 0.649 1.00 0.11 C ATOM 402 CE2 PHE A 28 -6.788 0.616 -0.578 1.00 0.10 C ATOM 403 CZ PHE A 28 -5.984 1.239 0.413 1.00 0.08 C ATOM 0 H PHE A 28 -9.162 4.871 -4.249 1.00 0.13 H new ATOM 0 HA PHE A 28 -6.718 4.931 -3.009 1.00 0.10 H new ATOM 0 HB2 PHE A 28 -8.716 4.438 -1.762 1.00 0.09 H new ATOM 0 HB3 PHE A 28 -9.057 3.017 -2.728 1.00 0.09 H new ATOM 0 HD1 PHE A 28 -6.825 4.411 -0.134 1.00 0.08 H new ATOM 0 HD2 PHE A 28 -7.974 0.946 -2.307 1.00 0.08 H new ATOM 0 HE1 PHE A 28 -5.776 2.991 1.559 1.00 0.11 H new ATOM 0 HE2 PHE A 28 -6.870 -0.460 -0.623 1.00 0.10 H new ATOM 0 HZ PHE A 28 -5.249 0.672 0.965 1.00 0.08 H new ATOM 413 N ASN A 29 -7.378 2.082 -4.507 1.00 0.12 N ATOM 414 CA ASN A 29 -6.871 0.840 -5.059 1.00 0.13 C ATOM 415 C ASN A 29 -6.003 1.085 -6.256 1.00 0.13 C ATOM 416 O ASN A 29 -5.085 0.331 -6.536 1.00 0.14 O ATOM 417 CB ASN A 29 -8.037 -0.040 -5.466 1.00 0.19 C ATOM 418 CG ASN A 29 -8.515 -0.916 -4.340 1.00 0.23 C ATOM 419 OD1 ASN A 29 -8.090 -2.060 -4.202 1.00 0.30 O ATOM 420 ND2 ASN A 29 -9.388 -0.377 -3.514 1.00 0.23 N ATOM 0 H ASN A 29 -8.396 2.148 -4.522 1.00 0.12 H new ATOM 0 HA ASN A 29 -6.270 0.350 -4.293 1.00 0.13 H new ATOM 0 HB2 ASN A 29 -8.860 0.587 -5.809 1.00 0.19 H new ATOM 0 HB3 ASN A 29 -7.740 -0.665 -6.308 1.00 0.19 H new ATOM 0 HD21 ASN A 29 -9.738 -0.914 -2.721 1.00 0.23 H new ATOM 0 HD22 ASN A 29 -9.714 0.577 -3.668 1.00 0.23 H new ATOM 427 N THR A 30 -6.296 2.145 -6.951 1.00 0.13 N ATOM 428 CA THR A 30 -5.594 2.457 -8.151 1.00 0.14 C ATOM 429 C THR A 30 -4.216 2.975 -7.850 1.00 0.12 C ATOM 430 O THR A 30 -3.238 2.517 -8.427 1.00 0.12 O ATOM 431 CB THR A 30 -6.354 3.490 -8.967 1.00 0.17 C ATOM 432 OG1 THR A 30 -7.502 2.896 -9.583 1.00 0.20 O ATOM 433 CG2 THR A 30 -5.463 4.111 -10.016 1.00 0.17 C ATOM 0 H THR A 30 -7.026 2.812 -6.700 1.00 0.13 H new ATOM 0 HA THR A 30 -5.508 1.537 -8.729 1.00 0.14 H new ATOM 0 HB THR A 30 -6.686 4.277 -8.290 1.00 0.17 H new ATOM 0 HG1 THR A 30 -8.092 2.530 -8.891 1.00 0.20 H new ATOM 0 HG21 THR A 30 -6.030 4.847 -10.586 1.00 0.17 H new ATOM 0 HG22 THR A 30 -4.618 4.600 -9.532 1.00 0.17 H new ATOM 0 HG23 THR A 30 -5.097 3.335 -10.688 1.00 0.17 H new ATOM 441 N LEU A 31 -4.142 3.921 -6.935 1.00 0.12 N ATOM 442 CA LEU A 31 -2.878 4.483 -6.557 1.00 0.12 C ATOM 443 C LEU A 31 -2.125 3.417 -5.822 1.00 0.11 C ATOM 444 O LEU A 31 -0.936 3.240 -5.969 1.00 0.12 O ATOM 445 CB LEU A 31 -3.087 5.694 -5.668 1.00 0.14 C ATOM 446 CG LEU A 31 -1.983 6.754 -5.757 1.00 0.17 C ATOM 447 CD1 LEU A 31 -0.611 6.153 -5.976 1.00 0.40 C ATOM 448 CD2 LEU A 31 -2.298 7.728 -6.887 1.00 0.53 C ATOM 0 H LEU A 31 -4.947 4.311 -6.444 1.00 0.12 H new ATOM 0 HA LEU A 31 -2.321 4.812 -7.434 1.00 0.12 H new ATOM 0 HB2 LEU A 31 -4.039 6.158 -5.927 1.00 0.14 H new ATOM 0 HB3 LEU A 31 -3.167 5.359 -4.634 1.00 0.14 H new ATOM 0 HG LEU A 31 -1.959 7.274 -4.799 1.00 0.17 H new ATOM 0 HD11 LEU A 31 0.131 6.950 -6.031 1.00 0.40 H new ATOM 0 HD12 LEU A 31 -0.368 5.488 -5.147 1.00 0.40 H new ATOM 0 HD13 LEU A 31 -0.606 5.588 -6.908 1.00 0.40 H new ATOM 0 HD21 LEU A 31 -1.512 8.481 -6.948 1.00 0.53 H new ATOM 0 HD22 LEU A 31 -2.355 7.185 -7.830 1.00 0.53 H new ATOM 0 HD23 LEU A 31 -3.253 8.216 -6.691 1.00 0.53 H new ATOM 460 N TYR A 32 -2.878 2.681 -5.078 1.00 0.09 N ATOM 461 CA TYR A 32 -2.390 1.553 -4.343 1.00 0.07 C ATOM 462 C TYR A 32 -1.727 0.557 -5.275 1.00 0.08 C ATOM 463 O TYR A 32 -0.611 0.108 -5.033 1.00 0.08 O ATOM 464 CB TYR A 32 -3.596 0.969 -3.684 1.00 0.07 C ATOM 465 CG TYR A 32 -3.419 -0.399 -3.119 1.00 0.06 C ATOM 466 CD1 TYR A 32 -2.966 -0.585 -1.834 1.00 0.06 C ATOM 467 CD2 TYR A 32 -3.743 -1.507 -3.879 1.00 0.08 C ATOM 468 CE1 TYR A 32 -2.829 -1.848 -1.311 1.00 0.09 C ATOM 469 CE2 TYR A 32 -3.611 -2.772 -3.371 1.00 0.10 C ATOM 470 CZ TYR A 32 -3.153 -2.945 -2.085 1.00 0.08 C ATOM 471 OH TYR A 32 -3.017 -4.218 -1.582 1.00 0.15 O ATOM 0 H TYR A 32 -3.877 2.847 -4.958 1.00 0.09 H new ATOM 0 HA TYR A 32 -1.632 1.830 -3.611 1.00 0.07 H new ATOM 0 HB2 TYR A 32 -3.909 1.637 -2.882 1.00 0.07 H new ATOM 0 HB3 TYR A 32 -4.408 0.941 -4.411 1.00 0.07 H new ATOM 0 HD1 TYR A 32 -2.715 0.273 -1.228 1.00 0.06 H new ATOM 0 HD2 TYR A 32 -4.105 -1.373 -4.888 1.00 0.08 H new ATOM 0 HE1 TYR A 32 -2.470 -1.982 -0.301 1.00 0.09 H new ATOM 0 HE2 TYR A 32 -3.865 -3.629 -3.977 1.00 0.10 H new ATOM 0 HH TYR A 32 -3.291 -4.869 -2.261 1.00 0.15 H new ATOM 481 N ASP A 33 -2.421 0.257 -6.362 1.00 0.10 N ATOM 482 CA ASP A 33 -1.914 -0.623 -7.401 1.00 0.11 C ATOM 483 C ASP A 33 -0.743 0.037 -8.069 1.00 0.09 C ATOM 484 O ASP A 33 0.151 -0.604 -8.611 1.00 0.11 O ATOM 485 CB ASP A 33 -2.979 -0.882 -8.461 1.00 0.16 C ATOM 486 CG ASP A 33 -3.717 -2.192 -8.254 1.00 0.31 C ATOM 487 OD1 ASP A 33 -4.300 -2.398 -7.168 1.00 0.42 O ATOM 488 OD2 ASP A 33 -3.724 -3.024 -9.185 1.00 0.52 O1- ATOM 0 H ASP A 33 -3.356 0.619 -6.548 1.00 0.10 H new ATOM 0 HA ASP A 33 -1.625 -1.569 -6.942 1.00 0.11 H new ATOM 0 HB2 ASP A 33 -3.697 -0.062 -8.454 1.00 0.16 H new ATOM 0 HB3 ASP A 33 -2.510 -0.887 -9.445 1.00 0.16 H new ATOM 493 N ALA A 34 -0.798 1.342 -8.017 1.00 0.08 N ATOM 494 CA ALA A 34 0.158 2.202 -8.656 1.00 0.09 C ATOM 495 C ALA A 34 1.467 2.234 -7.893 1.00 0.08 C ATOM 496 O ALA A 34 2.537 2.359 -8.488 1.00 0.09 O ATOM 497 CB ALA A 34 -0.420 3.584 -8.738 1.00 0.10 C ATOM 0 H ALA A 34 -1.529 1.847 -7.516 1.00 0.08 H new ATOM 0 HA ALA A 34 0.367 1.818 -9.655 1.00 0.09 H new ATOM 0 HB1 ALA A 34 0.295 4.249 -9.221 1.00 0.10 H new ATOM 0 HB2 ALA A 34 -1.342 3.559 -9.319 1.00 0.10 H new ATOM 0 HB3 ALA A 34 -0.634 3.949 -7.733 1.00 0.10 H new ATOM 503 N PHE A 35 1.369 2.124 -6.566 1.00 0.06 N ATOM 504 CA PHE A 35 2.540 2.037 -5.719 1.00 0.06 C ATOM 505 C PHE A 35 3.321 0.835 -6.114 1.00 0.06 C ATOM 506 O PHE A 35 4.508 0.743 -5.891 1.00 0.08 O ATOM 507 CB PHE A 35 2.150 1.862 -4.274 1.00 0.05 C ATOM 508 CG PHE A 35 1.782 3.113 -3.580 1.00 0.05 C ATOM 509 CD1 PHE A 35 2.665 3.693 -2.700 1.00 0.05 C ATOM 510 CD2 PHE A 35 0.556 3.699 -3.792 1.00 0.06 C ATOM 511 CE1 PHE A 35 2.326 4.849 -2.040 1.00 0.06 C ATOM 512 CE2 PHE A 35 0.210 4.850 -3.150 1.00 0.06 C ATOM 513 CZ PHE A 35 1.095 5.433 -2.269 1.00 0.06 C ATOM 0 H PHE A 35 0.483 2.094 -6.062 1.00 0.06 H new ATOM 0 HA PHE A 35 3.116 2.955 -5.834 1.00 0.06 H new ATOM 0 HB2 PHE A 35 1.309 1.171 -4.220 1.00 0.05 H new ATOM 0 HB3 PHE A 35 2.980 1.397 -3.741 1.00 0.05 H new ATOM 0 HD1 PHE A 35 3.629 3.238 -2.527 1.00 0.05 H new ATOM 0 HD2 PHE A 35 -0.142 3.241 -4.477 1.00 0.06 H new ATOM 0 HE1 PHE A 35 3.019 5.300 -1.345 1.00 0.06 H new ATOM 0 HE2 PHE A 35 -0.753 5.303 -3.331 1.00 0.06 H new ATOM 0 HZ PHE A 35 0.826 6.346 -1.758 1.00 0.06 H new ATOM 523 N TYR A 36 2.611 -0.098 -6.675 1.00 0.06 N ATOM 524 CA TYR A 36 3.212 -1.286 -7.173 1.00 0.06 C ATOM 525 C TYR A 36 3.574 -1.081 -8.613 1.00 0.08 C ATOM 526 O TYR A 36 2.767 -0.660 -9.438 1.00 0.11 O ATOM 527 CB TYR A 36 2.286 -2.475 -7.032 1.00 0.07 C ATOM 528 CG TYR A 36 1.885 -2.785 -5.618 1.00 0.06 C ATOM 529 CD1 TYR A 36 2.759 -3.427 -4.762 1.00 0.07 C ATOM 530 CD2 TYR A 36 0.618 -2.481 -5.157 1.00 0.07 C ATOM 531 CE1 TYR A 36 2.381 -3.758 -3.477 1.00 0.09 C ATOM 532 CE2 TYR A 36 0.230 -2.795 -3.875 1.00 0.08 C ATOM 533 CZ TYR A 36 1.109 -3.439 -3.038 1.00 0.07 C ATOM 534 OH TYR A 36 0.713 -3.770 -1.763 1.00 0.11 O ATOM 0 H TYR A 36 1.599 -0.051 -6.797 1.00 0.06 H new ATOM 0 HA TYR A 36 4.108 -1.497 -6.589 1.00 0.06 H new ATOM 0 HB2 TYR A 36 1.387 -2.291 -7.620 1.00 0.07 H new ATOM 0 HB3 TYR A 36 2.773 -3.352 -7.459 1.00 0.07 H new ATOM 0 HD1 TYR A 36 3.753 -3.674 -5.104 1.00 0.07 H new ATOM 0 HD2 TYR A 36 -0.081 -1.987 -5.816 1.00 0.07 H new ATOM 0 HE1 TYR A 36 3.073 -4.262 -2.819 1.00 0.09 H new ATOM 0 HE2 TYR A 36 -0.760 -2.537 -3.528 1.00 0.08 H new ATOM 0 HH TYR A 36 -0.209 -3.472 -1.619 1.00 0.11 H new ATOM 544 N THR A 37 4.814 -1.357 -8.876 1.00 0.08 N ATOM 545 CA THR A 37 5.376 -1.202 -10.209 1.00 0.11 C ATOM 546 C THR A 37 4.641 -2.088 -11.208 1.00 0.14 C ATOM 547 O THR A 37 4.593 -1.800 -12.406 1.00 0.17 O ATOM 548 CB THR A 37 6.870 -1.553 -10.223 1.00 0.12 C ATOM 549 OG1 THR A 37 7.050 -2.975 -10.238 1.00 0.14 O ATOM 550 CG2 THR A 37 7.537 -0.999 -8.992 1.00 0.11 C ATOM 0 H THR A 37 5.477 -1.698 -8.180 1.00 0.08 H new ATOM 0 HA THR A 37 5.256 -0.157 -10.496 1.00 0.11 H new ATOM 0 HB THR A 37 7.314 -1.119 -11.119 1.00 0.12 H new ATOM 0 HG1 THR A 37 8.008 -3.183 -10.248 1.00 0.14 H new ATOM 0 HG21 THR A 37 8.597 -1.251 -9.008 1.00 0.11 H new ATOM 0 HG22 THR A 37 7.422 0.085 -8.973 1.00 0.11 H new ATOM 0 HG23 THR A 37 7.075 -1.429 -8.103 1.00 0.11 H new ATOM 558 N ASN A 38 4.070 -3.166 -10.692 1.00 0.15 N ATOM 559 CA ASN A 38 3.326 -4.111 -11.499 1.00 0.26 C ATOM 560 C ASN A 38 2.203 -4.692 -10.652 1.00 0.29 C ATOM 561 O ASN A 38 2.304 -4.724 -9.423 1.00 0.71 O ATOM 562 CB ASN A 38 4.259 -5.217 -12.009 1.00 0.38 C ATOM 563 CG ASN A 38 4.752 -6.132 -10.904 1.00 0.65 C ATOM 564 OD1 ASN A 38 4.133 -7.146 -10.612 1.00 1.52 O ATOM 565 ND2 ASN A 38 5.866 -5.784 -10.278 1.00 0.99 N ATOM 0 H ASN A 38 4.112 -3.407 -9.702 1.00 0.15 H new ATOM 0 HA ASN A 38 2.899 -3.610 -12.368 1.00 0.26 H new ATOM 0 HB2 ASN A 38 3.735 -5.811 -12.758 1.00 0.38 H new ATOM 0 HB3 ASN A 38 5.116 -4.762 -12.506 1.00 0.38 H new ATOM 0 HD21 ASN A 38 6.233 -6.368 -9.527 1.00 0.99 H new ATOM 0 HD22 ASN A 38 6.357 -4.932 -10.547 1.00 0.99 H new ATOM 572 N SER A 39 1.135 -5.144 -11.299 1.00 0.33 N ATOM 573 CA SER A 39 -0.071 -5.558 -10.589 1.00 0.28 C ATOM 574 C SER A 39 0.096 -6.880 -9.845 1.00 0.22 C ATOM 575 O SER A 39 -0.832 -7.331 -9.174 1.00 0.24 O ATOM 576 CB SER A 39 -1.262 -5.646 -11.538 1.00 0.35 C ATOM 577 OG SER A 39 -0.953 -6.412 -12.691 1.00 0.36 O ATOM 0 H SER A 39 1.079 -5.233 -12.314 1.00 0.33 H new ATOM 0 HA SER A 39 -0.258 -4.787 -9.841 1.00 0.28 H new ATOM 0 HB2 SER A 39 -2.110 -6.094 -11.019 1.00 0.35 H new ATOM 0 HB3 SER A 39 -1.565 -4.643 -11.837 1.00 0.35 H new ATOM 0 HG SER A 39 -1.737 -6.451 -13.278 1.00 0.36 H new ATOM 583 N ASN A 40 1.263 -7.505 -9.953 1.00 0.20 N ATOM 584 CA ASN A 40 1.563 -8.653 -9.106 1.00 0.20 C ATOM 585 C ASN A 40 1.862 -8.162 -7.701 1.00 0.16 C ATOM 586 O ASN A 40 1.851 -8.928 -6.738 1.00 0.18 O ATOM 587 CB ASN A 40 2.733 -9.484 -9.634 1.00 0.26 C ATOM 588 CG ASN A 40 2.436 -10.151 -10.963 1.00 0.43 C ATOM 589 OD1 ASN A 40 2.695 -9.590 -12.027 1.00 1.09 O ATOM 590 ND2 ASN A 40 1.902 -11.361 -10.910 1.00 1.15 N ATOM 0 H ASN A 40 2.003 -7.243 -10.604 1.00 0.20 H new ATOM 0 HA ASN A 40 0.691 -9.307 -9.105 1.00 0.20 H new ATOM 0 HB2 ASN A 40 3.607 -8.842 -9.744 1.00 0.26 H new ATOM 0 HB3 ASN A 40 2.989 -10.248 -8.900 1.00 0.26 H new ATOM 0 HD21 ASN A 40 1.690 -11.863 -11.772 1.00 1.15 H new ATOM 0 HD22 ASN A 40 1.702 -11.791 -10.007 1.00 1.15 H new ATOM 597 N LYS A 41 2.103 -6.841 -7.614 1.00 0.13 N ATOM 598 CA LYS A 41 2.310 -6.144 -6.362 1.00 0.11 C ATOM 599 C LYS A 41 3.417 -6.791 -5.572 1.00 0.11 C ATOM 600 O LYS A 41 3.344 -6.971 -4.360 1.00 0.12 O ATOM 601 CB LYS A 41 0.985 -6.057 -5.641 1.00 0.11 C ATOM 602 CG LYS A 41 -0.078 -5.544 -6.576 1.00 0.13 C ATOM 603 CD LYS A 41 -1.444 -5.761 -6.016 1.00 0.17 C ATOM 604 CE LYS A 41 -2.145 -4.454 -5.845 1.00 0.20 C ATOM 605 NZ LYS A 41 -3.625 -4.613 -5.806 1.00 0.66 N1+ ATOM 0 H LYS A 41 2.157 -6.233 -8.431 1.00 0.13 H new ATOM 0 HA LYS A 41 2.651 -5.122 -6.526 1.00 0.11 H new ATOM 0 HB2 LYS A 41 0.703 -7.039 -5.261 1.00 0.11 H new ATOM 0 HB3 LYS A 41 1.073 -5.395 -4.779 1.00 0.11 H new ATOM 0 HG2 LYS A 41 0.078 -4.481 -6.759 1.00 0.13 H new ATOM 0 HG3 LYS A 41 0.007 -6.048 -7.538 1.00 0.13 H new ATOM 0 HD2 LYS A 41 -2.019 -6.406 -6.680 1.00 0.17 H new ATOM 0 HD3 LYS A 41 -1.374 -6.273 -5.056 1.00 0.17 H new ATOM 0 HE2 LYS A 41 -1.807 -3.980 -4.923 1.00 0.20 H new ATOM 0 HE3 LYS A 41 -1.874 -3.788 -6.664 1.00 0.20 H new ATOM 0 HZ1 LYS A 41 -4.077 -3.684 -5.925 1.00 0.66 H new ATOM 0 HZ2 LYS A 41 -3.927 -5.246 -6.574 1.00 0.66 H new ATOM 0 HZ3 LYS A 41 -3.906 -5.020 -4.891 1.00 0.66 H new ATOM 619 N THR A 42 4.455 -7.101 -6.324 1.00 0.11 N ATOM 620 CA THR A 42 5.664 -7.722 -5.834 1.00 0.12 C ATOM 621 C THR A 42 6.769 -6.692 -5.731 1.00 0.10 C ATOM 622 O THR A 42 7.885 -6.975 -5.295 1.00 0.13 O ATOM 623 CB THR A 42 6.079 -8.799 -6.827 1.00 0.16 C ATOM 624 OG1 THR A 42 6.193 -8.229 -8.141 1.00 0.18 O ATOM 625 CG2 THR A 42 5.033 -9.879 -6.827 1.00 0.21 C ATOM 0 H THR A 42 4.478 -6.920 -7.328 1.00 0.11 H new ATOM 0 HA THR A 42 5.487 -8.152 -4.848 1.00 0.12 H new ATOM 0 HB THR A 42 7.044 -9.218 -6.542 1.00 0.16 H new ATOM 0 HG1 THR A 42 6.461 -8.924 -8.777 1.00 0.18 H new ATOM 0 HG21 THR A 42 5.315 -10.659 -7.534 1.00 0.21 H new ATOM 0 HG22 THR A 42 4.952 -10.307 -5.828 1.00 0.21 H new ATOM 0 HG23 THR A 42 4.072 -9.455 -7.119 1.00 0.21 H new ATOM 633 N ALA A 43 6.426 -5.483 -6.131 1.00 0.09 N ATOM 634 CA ALA A 43 7.395 -4.435 -6.337 1.00 0.09 C ATOM 635 C ALA A 43 6.711 -3.092 -6.265 1.00 0.07 C ATOM 636 O ALA A 43 5.553 -2.961 -6.648 1.00 0.09 O ATOM 637 CB ALA A 43 8.065 -4.624 -7.680 1.00 0.10 C ATOM 0 H ALA A 43 5.464 -5.203 -6.322 1.00 0.09 H new ATOM 0 HA ALA A 43 8.157 -4.478 -5.559 1.00 0.09 H new ATOM 0 HB1 ALA A 43 8.797 -3.832 -7.836 1.00 0.10 H new ATOM 0 HB2 ALA A 43 8.566 -5.592 -7.704 1.00 0.10 H new ATOM 0 HB3 ALA A 43 7.315 -4.585 -8.470 1.00 0.10 H new ATOM 643 N LEU A 44 7.428 -2.105 -5.771 1.00 0.06 N ATOM 644 CA LEU A 44 6.863 -0.808 -5.506 1.00 0.06 C ATOM 645 C LEU A 44 7.628 0.337 -6.144 1.00 0.08 C ATOM 646 O LEU A 44 8.862 0.375 -6.156 1.00 0.09 O ATOM 647 CB LEU A 44 6.796 -0.619 -4.018 1.00 0.06 C ATOM 648 CG LEU A 44 5.799 -1.529 -3.353 1.00 0.04 C ATOM 649 CD1 LEU A 44 6.464 -2.432 -2.350 1.00 0.05 C ATOM 650 CD2 LEU A 44 4.804 -0.689 -2.667 1.00 0.05 C ATOM 0 H LEU A 44 8.419 -2.184 -5.543 1.00 0.06 H new ATOM 0 HA LEU A 44 5.871 -0.784 -5.956 1.00 0.06 H new ATOM 0 HB2 LEU A 44 7.783 -0.796 -3.590 1.00 0.06 H new ATOM 0 HB3 LEU A 44 6.536 0.417 -3.800 1.00 0.06 H new ATOM 0 HG LEU A 44 5.330 -2.159 -4.109 1.00 0.04 H new ATOM 0 HD11 LEU A 44 5.716 -3.076 -1.888 1.00 0.05 H new ATOM 0 HD12 LEU A 44 7.211 -3.046 -2.853 1.00 0.05 H new ATOM 0 HD13 LEU A 44 6.948 -1.829 -1.582 1.00 0.05 H new ATOM 0 HD21 LEU A 44 4.068 -1.325 -2.175 1.00 0.05 H new ATOM 0 HD22 LEU A 44 5.303 -0.069 -1.922 1.00 0.05 H new ATOM 0 HD23 LEU A 44 4.303 -0.050 -3.395 1.00 0.05 H new ATOM 662 N LYS A 45 6.850 1.264 -6.661 1.00 0.10 N ATOM 663 CA LYS A 45 7.336 2.454 -7.295 1.00 0.12 C ATOM 664 C LYS A 45 7.533 3.523 -6.270 1.00 0.12 C ATOM 665 O LYS A 45 6.639 3.829 -5.487 1.00 0.14 O ATOM 666 CB LYS A 45 6.344 2.953 -8.323 1.00 0.15 C ATOM 667 CG LYS A 45 6.718 2.629 -9.748 1.00 0.26 C ATOM 668 CD LYS A 45 8.081 3.194 -10.121 1.00 1.23 C ATOM 669 CE LYS A 45 8.198 3.444 -11.619 1.00 1.55 C ATOM 670 NZ LYS A 45 7.830 2.249 -12.421 1.00 1.95 N1+ ATOM 0 H LYS A 45 5.832 1.201 -6.647 1.00 0.10 H new ATOM 0 HA LYS A 45 8.280 2.219 -7.786 1.00 0.12 H new ATOM 0 HB2 LYS A 45 5.366 2.521 -8.108 1.00 0.15 H new ATOM 0 HB3 LYS A 45 6.245 4.034 -8.222 1.00 0.15 H new ATOM 0 HG2 LYS A 45 6.724 1.548 -9.885 1.00 0.26 H new ATOM 0 HG3 LYS A 45 5.962 3.031 -10.422 1.00 0.26 H new ATOM 0 HD2 LYS A 45 8.248 4.127 -9.583 1.00 1.23 H new ATOM 0 HD3 LYS A 45 8.861 2.500 -9.806 1.00 1.23 H new ATOM 0 HE2 LYS A 45 7.554 4.278 -11.897 1.00 1.55 H new ATOM 0 HE3 LYS A 45 9.220 3.738 -11.857 1.00 1.55 H new ATOM 0 HZ1 LYS A 45 8.302 2.293 -13.347 1.00 1.95 H new ATOM 0 HZ2 LYS A 45 8.130 1.389 -11.920 1.00 1.95 H new ATOM 0 HZ3 LYS A 45 6.799 2.227 -12.559 1.00 1.95 H new ATOM 684 N ASN A 46 8.678 4.124 -6.329 1.00 0.15 N ATOM 685 CA ASN A 46 9.092 5.050 -5.287 1.00 0.15 C ATOM 686 C ASN A 46 8.434 6.412 -5.453 1.00 0.14 C ATOM 687 O ASN A 46 8.326 7.179 -4.498 1.00 0.17 O ATOM 688 CB ASN A 46 10.605 5.196 -5.261 1.00 0.22 C ATOM 689 CG ASN A 46 11.180 4.608 -4.023 1.00 0.62 C ATOM 690 OD1 ASN A 46 11.360 3.329 -4.063 1.00 1.78 O flip ATOM 691 ND2 ASN A 46 11.435 5.293 -3.034 1.00 0.54 N flip ATOM 0 H ASN A 46 9.354 4.000 -7.083 1.00 0.15 H new ATOM 0 HA ASN A 46 8.764 4.633 -4.335 1.00 0.15 H new ATOM 0 HB2 ASN A 46 11.035 4.705 -6.134 1.00 0.22 H new ATOM 0 HB3 ASN A 46 10.872 6.251 -5.324 1.00 0.22 H new ATOM 0 HD21 ASN A 46 11.274 6.300 -3.056 1.00 0.54 H new ATOM 0 HD22 ASN A 46 11.808 4.854 -2.192 1.00 0.54 H new ATOM 698 N SER A 47 7.993 6.701 -6.669 1.00 0.14 N ATOM 699 CA SER A 47 7.303 7.948 -6.960 1.00 0.16 C ATOM 700 C SER A 47 5.940 7.977 -6.275 1.00 0.13 C ATOM 701 O SER A 47 5.425 9.037 -5.917 1.00 0.17 O ATOM 702 CB SER A 47 7.141 8.094 -8.474 1.00 0.21 C ATOM 703 OG SER A 47 6.674 6.884 -9.050 1.00 1.32 O ATOM 0 H SER A 47 8.102 6.084 -7.474 1.00 0.14 H new ATOM 0 HA SER A 47 7.892 8.782 -6.578 1.00 0.16 H new ATOM 0 HB2 SER A 47 6.441 8.900 -8.693 1.00 0.21 H new ATOM 0 HB3 SER A 47 8.096 8.370 -8.921 1.00 0.21 H new ATOM 0 HG SER A 47 6.576 6.999 -10.018 1.00 1.32 H new ATOM 709 N GLN A 48 5.374 6.794 -6.079 1.00 0.10 N ATOM 710 CA GLN A 48 4.068 6.652 -5.480 1.00 0.10 C ATOM 711 C GLN A 48 4.126 6.881 -3.984 1.00 0.09 C ATOM 712 O GLN A 48 3.137 7.268 -3.385 1.00 0.10 O ATOM 713 CB GLN A 48 3.555 5.258 -5.774 1.00 0.13 C ATOM 714 CG GLN A 48 3.766 4.834 -7.220 1.00 0.15 C ATOM 715 CD GLN A 48 3.001 5.680 -8.218 1.00 0.27 C ATOM 716 OE1 GLN A 48 1.853 6.191 -7.813 1.00 0.82 O flip ATOM 717 NE2 GLN A 48 3.437 5.863 -9.352 1.00 0.49 N flip ATOM 0 H GLN A 48 5.813 5.909 -6.333 1.00 0.10 H new ATOM 0 HA GLN A 48 3.396 7.399 -5.902 1.00 0.10 H new ATOM 0 HB2 GLN A 48 4.056 4.547 -5.117 1.00 0.13 H new ATOM 0 HB3 GLN A 48 2.491 5.213 -5.540 1.00 0.13 H new ATOM 0 HG2 GLN A 48 4.830 4.885 -7.453 1.00 0.15 H new ATOM 0 HG3 GLN A 48 3.464 3.793 -7.332 1.00 0.15 H new ATOM 0 HE21 GLN A 48 4.328 5.451 -9.628 1.00 0.49 H new ATOM 0 HE22 GLN A 48 2.907 6.426 -10.017 1.00 0.49 H new ATOM 726 N PHE A 49 5.293 6.659 -3.393 1.00 0.09 N ATOM 727 CA PHE A 49 5.466 6.781 -1.947 1.00 0.09 C ATOM 728 C PHE A 49 5.024 8.148 -1.437 1.00 0.11 C ATOM 729 O PHE A 49 4.622 8.291 -0.282 1.00 0.13 O ATOM 730 CB PHE A 49 6.918 6.574 -1.535 1.00 0.09 C ATOM 731 CG PHE A 49 7.470 5.198 -1.747 1.00 0.08 C ATOM 732 CD1 PHE A 49 8.614 4.832 -1.081 1.00 0.10 C ATOM 733 CD2 PHE A 49 6.862 4.279 -2.582 1.00 0.09 C ATOM 734 CE1 PHE A 49 9.151 3.583 -1.227 1.00 0.13 C ATOM 735 CE2 PHE A 49 7.402 3.012 -2.740 1.00 0.11 C ATOM 736 CZ PHE A 49 8.549 2.666 -2.058 1.00 0.07 C ATOM 0 H PHE A 49 6.140 6.392 -3.894 1.00 0.09 H new ATOM 0 HA PHE A 49 4.841 6.004 -1.506 1.00 0.09 H new ATOM 0 HB2 PHE A 49 7.536 7.281 -2.088 1.00 0.09 H new ATOM 0 HB3 PHE A 49 7.015 6.824 -0.478 1.00 0.09 H new ATOM 0 HD1 PHE A 49 9.099 5.544 -0.430 1.00 0.10 H new ATOM 0 HD2 PHE A 49 5.962 4.550 -3.114 1.00 0.09 H new ATOM 0 HE1 PHE A 49 10.049 3.316 -0.689 1.00 0.13 H new ATOM 0 HE2 PHE A 49 6.925 2.298 -3.395 1.00 0.11 H new ATOM 0 HZ PHE A 49 8.973 1.680 -2.175 1.00 0.07 H new ATOM 746 N ASP A 50 5.098 9.148 -2.306 1.00 0.11 N ATOM 747 CA ASP A 50 4.717 10.509 -1.948 1.00 0.15 C ATOM 748 C ASP A 50 3.219 10.571 -1.700 1.00 0.15 C ATOM 749 O ASP A 50 2.715 11.455 -1.013 1.00 0.20 O ATOM 750 CB ASP A 50 5.103 11.470 -3.071 1.00 0.19 C ATOM 751 CG ASP A 50 4.968 12.922 -2.663 1.00 0.29 C ATOM 752 OD1 ASP A 50 4.036 13.596 -3.155 1.00 0.41 O ATOM 753 OD2 ASP A 50 5.785 13.397 -1.843 1.00 0.36 O1- ATOM 0 H ASP A 50 5.420 9.042 -3.268 1.00 0.11 H new ATOM 0 HA ASP A 50 5.242 10.802 -1.039 1.00 0.15 H new ATOM 0 HB2 ASP A 50 6.132 11.275 -3.374 1.00 0.19 H new ATOM 0 HB3 ASP A 50 4.473 11.280 -3.940 1.00 0.19 H new ATOM 758 N LYS A 51 2.529 9.603 -2.274 1.00 0.11 N ATOM 759 CA LYS A 51 1.093 9.465 -2.157 1.00 0.11 C ATOM 760 C LYS A 51 0.733 8.454 -1.095 1.00 0.10 C ATOM 761 O LYS A 51 -0.393 8.036 -1.019 1.00 0.11 O ATOM 762 CB LYS A 51 0.531 8.967 -3.464 1.00 0.13 C ATOM 763 CG LYS A 51 1.327 9.418 -4.646 1.00 0.14 C ATOM 764 CD LYS A 51 0.450 10.120 -5.623 1.00 0.49 C ATOM 765 CE LYS A 51 1.243 10.734 -6.752 1.00 0.45 C ATOM 766 NZ LYS A 51 0.364 11.256 -7.831 1.00 1.47 N1+ ATOM 0 H LYS A 51 2.962 8.877 -2.846 1.00 0.11 H new ATOM 0 HA LYS A 51 0.683 10.440 -1.894 1.00 0.11 H new ATOM 0 HB2 LYS A 51 0.498 7.878 -3.448 1.00 0.13 H new ATOM 0 HB3 LYS A 51 -0.496 9.316 -3.569 1.00 0.13 H new ATOM 0 HG2 LYS A 51 2.127 10.084 -4.322 1.00 0.14 H new ATOM 0 HG3 LYS A 51 1.800 8.560 -5.123 1.00 0.14 H new ATOM 0 HD2 LYS A 51 -0.276 9.416 -6.030 1.00 0.49 H new ATOM 0 HD3 LYS A 51 -0.114 10.899 -5.110 1.00 0.49 H new ATOM 0 HE2 LYS A 51 1.860 11.544 -6.363 1.00 0.45 H new ATOM 0 HE3 LYS A 51 1.921 9.988 -7.166 1.00 0.45 H new ATOM 0 HZ1 LYS A 51 0.949 11.669 -8.586 1.00 1.47 H new ATOM 0 HZ2 LYS A 51 -0.206 10.479 -8.221 1.00 1.47 H new ATOM 0 HZ3 LYS A 51 -0.266 11.987 -7.443 1.00 1.47 H new ATOM 780 N LEU A 52 1.684 7.980 -0.333 1.00 0.09 N ATOM 781 CA LEU A 52 1.355 7.022 0.706 1.00 0.08 C ATOM 782 C LEU A 52 0.442 7.642 1.765 1.00 0.09 C ATOM 783 O LEU A 52 -0.463 6.982 2.276 1.00 0.09 O ATOM 784 CB LEU A 52 2.608 6.454 1.337 1.00 0.08 C ATOM 785 CG LEU A 52 2.455 5.077 1.948 1.00 0.08 C ATOM 786 CD1 LEU A 52 2.476 5.183 3.441 1.00 0.07 C ATOM 787 CD2 LEU A 52 1.193 4.370 1.463 1.00 0.08 C ATOM 0 H LEU A 52 2.671 8.229 -0.403 1.00 0.09 H new ATOM 0 HA LEU A 52 0.811 6.201 0.238 1.00 0.08 H new ATOM 0 HB2 LEU A 52 3.390 6.413 0.579 1.00 0.08 H new ATOM 0 HB3 LEU A 52 2.950 7.141 2.111 1.00 0.08 H new ATOM 0 HG LEU A 52 3.297 4.466 1.622 1.00 0.08 H new ATOM 0 HD11 LEU A 52 2.366 4.190 3.878 1.00 0.07 H new ATOM 0 HD12 LEU A 52 3.423 5.617 3.762 1.00 0.07 H new ATOM 0 HD13 LEU A 52 1.655 5.818 3.772 1.00 0.07 H new ATOM 0 HD21 LEU A 52 1.126 3.386 1.928 1.00 0.08 H new ATOM 0 HD22 LEU A 52 0.318 4.960 1.735 1.00 0.08 H new ATOM 0 HD23 LEU A 52 1.233 4.257 0.380 1.00 0.08 H new ATOM 799 N SER A 53 0.658 8.908 2.082 1.00 0.10 N ATOM 800 CA SER A 53 -0.254 9.621 2.967 1.00 0.11 C ATOM 801 C SER A 53 -1.543 9.940 2.211 1.00 0.11 C ATOM 802 O SER A 53 -2.575 10.251 2.798 1.00 0.13 O ATOM 803 CB SER A 53 0.403 10.896 3.497 1.00 0.14 C ATOM 804 OG SER A 53 1.670 10.609 4.063 1.00 1.25 O ATOM 0 H SER A 53 1.447 9.460 1.745 1.00 0.10 H new ATOM 0 HA SER A 53 -0.495 8.993 3.825 1.00 0.11 H new ATOM 0 HB2 SER A 53 0.516 11.617 2.687 1.00 0.14 H new ATOM 0 HB3 SER A 53 -0.240 11.357 4.247 1.00 0.14 H new ATOM 0 HG SER A 53 2.075 11.437 4.395 1.00 1.25 H new ATOM 810 N GLN A 54 -1.456 9.847 0.895 1.00 0.10 N ATOM 811 CA GLN A 54 -2.589 9.970 0.011 1.00 0.11 C ATOM 812 C GLN A 54 -3.375 8.675 -0.018 1.00 0.09 C ATOM 813 O GLN A 54 -4.582 8.669 0.004 1.00 0.10 O ATOM 814 CB GLN A 54 -2.090 10.291 -1.373 1.00 0.12 C ATOM 815 CG GLN A 54 -3.132 10.195 -2.439 1.00 0.17 C ATOM 816 CD GLN A 54 -2.930 9.033 -3.355 1.00 0.69 C ATOM 817 OE1 GLN A 54 -3.360 9.216 -4.578 1.00 1.24 O flip ATOM 818 NE2 GLN A 54 -2.395 7.995 -2.982 1.00 0.70 N flip ATOM 0 H GLN A 54 -0.576 9.681 0.407 1.00 0.10 H new ATOM 0 HA GLN A 54 -3.244 10.765 0.367 1.00 0.11 H new ATOM 0 HB2 GLN A 54 -1.678 11.300 -1.373 1.00 0.12 H new ATOM 0 HB3 GLN A 54 -1.272 9.613 -1.618 1.00 0.12 H new ATOM 0 HG2 GLN A 54 -4.114 10.115 -1.972 1.00 0.17 H new ATOM 0 HG3 GLN A 54 -3.131 11.115 -3.024 1.00 0.17 H new ATOM 0 HE21 GLN A 54 -2.077 7.903 -2.017 1.00 0.70 H new ATOM 0 HE22 GLN A 54 -2.267 7.223 -3.637 1.00 0.70 H new ATOM 827 N LEU A 55 -2.650 7.587 -0.091 1.00 0.08 N ATOM 828 CA LEU A 55 -3.188 6.254 -0.015 1.00 0.07 C ATOM 829 C LEU A 55 -3.802 6.066 1.353 1.00 0.07 C ATOM 830 O LEU A 55 -4.728 5.284 1.544 1.00 0.08 O ATOM 831 CB LEU A 55 -2.045 5.277 -0.274 1.00 0.06 C ATOM 832 CG LEU A 55 -2.360 4.092 -1.179 1.00 0.06 C ATOM 833 CD1 LEU A 55 -2.943 2.947 -0.377 1.00 0.06 C ATOM 834 CD2 LEU A 55 -3.310 4.500 -2.296 1.00 0.10 C ATOM 0 H LEU A 55 -1.637 7.607 -0.209 1.00 0.08 H new ATOM 0 HA LEU A 55 -3.967 6.079 -0.757 1.00 0.07 H new ATOM 0 HB2 LEU A 55 -1.215 5.831 -0.712 1.00 0.06 H new ATOM 0 HB3 LEU A 55 -1.700 4.892 0.686 1.00 0.06 H new ATOM 0 HG LEU A 55 -1.427 3.755 -1.632 1.00 0.06 H new ATOM 0 HD11 LEU A 55 -3.161 2.111 -1.042 1.00 0.06 H new ATOM 0 HD12 LEU A 55 -2.226 2.631 0.380 1.00 0.06 H new ATOM 0 HD13 LEU A 55 -3.863 3.274 0.108 1.00 0.06 H new ATOM 0 HD21 LEU A 55 -3.520 3.637 -2.928 1.00 0.10 H new ATOM 0 HD22 LEU A 55 -4.241 4.869 -1.865 1.00 0.10 H new ATOM 0 HD23 LEU A 55 -2.851 5.286 -2.895 1.00 0.10 H new ATOM 846 N LYS A 56 -3.295 6.841 2.295 1.00 0.07 N ATOM 847 CA LYS A 56 -3.873 6.912 3.615 1.00 0.08 C ATOM 848 C LYS A 56 -5.095 7.800 3.563 1.00 0.09 C ATOM 849 O LYS A 56 -6.056 7.603 4.281 1.00 0.12 O ATOM 850 CB LYS A 56 -2.864 7.473 4.615 1.00 0.10 C ATOM 851 CG LYS A 56 -3.292 7.337 6.069 1.00 0.11 C ATOM 852 CD LYS A 56 -4.381 6.291 6.233 1.00 0.11 C ATOM 853 CE LYS A 56 -4.711 6.040 7.689 1.00 0.20 C ATOM 854 NZ LYS A 56 -5.285 7.251 8.342 1.00 0.82 N1+ ATOM 0 H LYS A 56 -2.476 7.434 2.163 1.00 0.07 H new ATOM 0 HA LYS A 56 -4.153 5.910 3.941 1.00 0.08 H new ATOM 0 HB2 LYS A 56 -1.911 6.963 4.478 1.00 0.10 H new ATOM 0 HB3 LYS A 56 -2.696 8.527 4.394 1.00 0.10 H new ATOM 0 HG2 LYS A 56 -2.430 7.066 6.679 1.00 0.11 H new ATOM 0 HG3 LYS A 56 -3.652 8.299 6.435 1.00 0.11 H new ATOM 0 HD2 LYS A 56 -5.279 6.617 5.709 1.00 0.11 H new ATOM 0 HD3 LYS A 56 -4.061 5.359 5.768 1.00 0.11 H new ATOM 0 HE2 LYS A 56 -5.420 5.216 7.764 1.00 0.20 H new ATOM 0 HE3 LYS A 56 -3.809 5.734 8.219 1.00 0.20 H new ATOM 0 HZ1 LYS A 56 -5.758 6.977 9.227 1.00 0.82 H new ATOM 0 HZ2 LYS A 56 -4.523 7.927 8.552 1.00 0.82 H new ATOM 0 HZ3 LYS A 56 -5.975 7.695 7.704 1.00 0.82 H new ATOM 868 N THR A 57 -5.038 8.757 2.679 1.00 0.09 N ATOM 869 CA THR A 57 -6.105 9.691 2.478 1.00 0.10 C ATOM 870 C THR A 57 -7.263 9.004 1.777 1.00 0.09 C ATOM 871 O THR A 57 -8.416 9.235 2.094 1.00 0.11 O ATOM 872 CB THR A 57 -5.596 10.891 1.667 1.00 0.11 C ATOM 873 OG1 THR A 57 -5.585 12.083 2.462 1.00 0.14 O ATOM 874 CG2 THR A 57 -6.397 11.099 0.402 1.00 0.12 C ATOM 0 H THR A 57 -4.235 8.910 2.069 1.00 0.09 H new ATOM 0 HA THR A 57 -6.461 10.057 3.441 1.00 0.10 H new ATOM 0 HB THR A 57 -4.571 10.666 1.371 1.00 0.11 H new ATOM 0 HG1 THR A 57 -5.255 12.832 1.923 1.00 0.14 H new ATOM 0 HG21 THR A 57 -6.003 11.958 -0.141 1.00 0.12 H new ATOM 0 HG22 THR A 57 -6.325 10.210 -0.224 1.00 0.12 H new ATOM 0 HG23 THR A 57 -7.441 11.279 0.658 1.00 0.12 H new ATOM 882 N LEU A 58 -6.929 8.154 0.825 1.00 0.09 N ATOM 883 CA LEU A 58 -7.891 7.369 0.115 1.00 0.09 C ATOM 884 C LEU A 58 -8.472 6.313 1.025 1.00 0.09 C ATOM 885 O LEU A 58 -9.664 6.066 1.005 1.00 0.12 O ATOM 886 CB LEU A 58 -7.175 6.792 -1.083 1.00 0.11 C ATOM 887 CG LEU A 58 -6.550 7.871 -1.944 1.00 0.11 C ATOM 888 CD1 LEU A 58 -5.422 7.308 -2.777 1.00 0.13 C ATOM 889 CD2 LEU A 58 -7.612 8.517 -2.807 1.00 0.16 C ATOM 0 H LEU A 58 -5.966 7.995 0.527 1.00 0.09 H new ATOM 0 HA LEU A 58 -8.740 7.962 -0.226 1.00 0.09 H new ATOM 0 HB2 LEU A 58 -6.400 6.103 -0.746 1.00 0.11 H new ATOM 0 HB3 LEU A 58 -7.878 6.213 -1.681 1.00 0.11 H new ATOM 0 HG LEU A 58 -6.121 8.638 -1.299 1.00 0.11 H new ATOM 0 HD11 LEU A 58 -4.989 8.101 -3.387 1.00 0.13 H new ATOM 0 HD12 LEU A 58 -4.656 6.895 -2.121 1.00 0.13 H new ATOM 0 HD13 LEU A 58 -5.806 6.521 -3.426 1.00 0.13 H new ATOM 0 HD21 LEU A 58 -7.158 9.292 -3.424 1.00 0.16 H new ATOM 0 HD22 LEU A 58 -8.068 7.763 -3.449 1.00 0.16 H new ATOM 0 HD23 LEU A 58 -8.377 8.962 -2.171 1.00 0.16 H new ATOM 901 N LEU A 59 -7.627 5.725 1.851 1.00 0.07 N ATOM 902 CA LEU A 59 -8.085 4.848 2.919 1.00 0.07 C ATOM 903 C LEU A 59 -8.917 5.651 3.910 1.00 0.09 C ATOM 904 O LEU A 59 -9.883 5.164 4.465 1.00 0.11 O ATOM 905 CB LEU A 59 -6.876 4.244 3.622 1.00 0.07 C ATOM 906 CG LEU A 59 -7.115 2.913 4.330 1.00 0.08 C ATOM 907 CD1 LEU A 59 -7.141 3.102 5.811 1.00 0.09 C ATOM 908 CD2 LEU A 59 -8.416 2.299 3.908 1.00 0.08 C ATOM 0 H LEU A 59 -6.614 5.838 1.804 1.00 0.07 H new ATOM 0 HA LEU A 59 -8.698 4.047 2.506 1.00 0.07 H new ATOM 0 HB2 LEU A 59 -6.084 4.105 2.887 1.00 0.07 H new ATOM 0 HB3 LEU A 59 -6.509 4.963 4.355 1.00 0.07 H new ATOM 0 HG LEU A 59 -6.295 2.250 4.053 1.00 0.08 H new ATOM 0 HD11 LEU A 59 -7.313 2.142 6.297 1.00 0.09 H new ATOM 0 HD12 LEU A 59 -6.187 3.511 6.142 1.00 0.09 H new ATOM 0 HD13 LEU A 59 -7.943 3.791 6.076 1.00 0.09 H new ATOM 0 HD21 LEU A 59 -8.558 1.352 4.429 1.00 0.08 H new ATOM 0 HD22 LEU A 59 -9.234 2.975 4.155 1.00 0.08 H new ATOM 0 HD23 LEU A 59 -8.403 2.122 2.832 1.00 0.08 H new ATOM 920 N ASP A 60 -8.522 6.886 4.116 1.00 0.09 N ATOM 921 CA ASP A 60 -9.274 7.839 4.920 1.00 0.11 C ATOM 922 C ASP A 60 -10.598 8.125 4.251 1.00 0.12 C ATOM 923 O ASP A 60 -11.552 8.584 4.870 1.00 0.16 O ATOM 924 CB ASP A 60 -8.486 9.140 5.050 1.00 0.17 C ATOM 925 CG ASP A 60 -8.097 9.476 6.474 1.00 0.42 C ATOM 926 OD1 ASP A 60 -7.177 8.827 7.011 1.00 0.66 O ATOM 927 OD2 ASP A 60 -8.725 10.380 7.070 1.00 0.66 O1- ATOM 0 H ASP A 60 -7.660 7.268 3.728 1.00 0.09 H new ATOM 0 HA ASP A 60 -9.444 7.418 5.911 1.00 0.11 H new ATOM 0 HB2 ASP A 60 -7.583 9.070 4.443 1.00 0.17 H new ATOM 0 HB3 ASP A 60 -9.081 9.957 4.643 1.00 0.17 H new ATOM 932 N LYS A 61 -10.625 7.873 2.962 1.00 0.12 N ATOM 933 CA LYS A 61 -11.829 7.988 2.191 1.00 0.14 C ATOM 934 C LYS A 61 -12.636 6.716 2.294 1.00 0.12 C ATOM 935 O LYS A 61 -13.832 6.687 2.033 1.00 0.17 O ATOM 936 CB LYS A 61 -11.481 8.328 0.755 1.00 0.19 C ATOM 937 CG LYS A 61 -10.855 9.692 0.666 1.00 0.25 C ATOM 938 CD LYS A 61 -11.337 10.471 -0.547 1.00 0.39 C ATOM 939 CE LYS A 61 -10.852 9.866 -1.850 1.00 1.20 C ATOM 940 NZ LYS A 61 -11.459 10.533 -3.030 1.00 1.92 N1+ ATOM 0 H LYS A 61 -9.809 7.583 2.424 1.00 0.12 H new ATOM 0 HA LYS A 61 -12.447 8.795 2.585 1.00 0.14 H new ATOM 0 HB2 LYS A 61 -10.795 7.581 0.356 1.00 0.19 H new ATOM 0 HB3 LYS A 61 -12.381 8.295 0.140 1.00 0.19 H new ATOM 0 HG2 LYS A 61 -11.085 10.254 1.571 1.00 0.25 H new ATOM 0 HG3 LYS A 61 -9.771 9.589 0.622 1.00 0.25 H new ATOM 0 HD2 LYS A 61 -12.427 10.502 -0.547 1.00 0.39 H new ATOM 0 HD3 LYS A 61 -10.989 11.502 -0.476 1.00 0.39 H new ATOM 0 HE2 LYS A 61 -9.766 9.947 -1.906 1.00 1.20 H new ATOM 0 HE3 LYS A 61 -11.094 8.803 -1.869 1.00 1.20 H new ATOM 0 HZ1 LYS A 61 -11.102 10.090 -3.901 1.00 1.92 H new ATOM 0 HZ2 LYS A 61 -12.494 10.434 -2.991 1.00 1.92 H new ATOM 0 HZ3 LYS A 61 -11.207 11.542 -3.026 1.00 1.92 H new ATOM 954 N LEU A 62 -11.967 5.682 2.742 1.00 0.10 N ATOM 955 CA LEU A 62 -12.606 4.405 2.995 1.00 0.11 C ATOM 956 C LEU A 62 -13.090 4.409 4.411 1.00 0.12 C ATOM 957 O LEU A 62 -13.956 3.635 4.798 1.00 0.14 O ATOM 958 CB LEU A 62 -11.653 3.224 2.798 1.00 0.11 C ATOM 959 CG LEU A 62 -11.463 2.763 1.361 1.00 0.11 C ATOM 960 CD1 LEU A 62 -12.648 3.182 0.550 1.00 0.13 C ATOM 961 CD2 LEU A 62 -10.200 3.304 0.751 1.00 0.11 C ATOM 0 H LEU A 62 -10.967 5.697 2.942 1.00 0.10 H new ATOM 0 HA LEU A 62 -13.423 4.282 2.285 1.00 0.11 H new ATOM 0 HB2 LEU A 62 -10.679 3.495 3.205 1.00 0.11 H new ATOM 0 HB3 LEU A 62 -12.021 2.382 3.385 1.00 0.11 H new ATOM 0 HG LEU A 62 -11.374 1.677 1.365 1.00 0.11 H new ATOM 0 HD11 LEU A 62 -12.517 2.854 -0.481 1.00 0.13 H new ATOM 0 HD12 LEU A 62 -13.550 2.730 0.963 1.00 0.13 H new ATOM 0 HD13 LEU A 62 -12.742 4.268 0.577 1.00 0.13 H new ATOM 0 HD21 LEU A 62 -10.109 2.947 -0.275 1.00 0.11 H new ATOM 0 HD22 LEU A 62 -10.232 4.394 0.754 1.00 0.11 H new ATOM 0 HD23 LEU A 62 -9.342 2.964 1.331 1.00 0.11 H new ATOM 973 N GLU A 63 -12.450 5.261 5.180 1.00 0.11 N ATOM 974 CA GLU A 63 -12.803 5.493 6.557 1.00 0.14 C ATOM 975 C GLU A 63 -14.295 5.667 6.737 1.00 0.16 C ATOM 976 O GLU A 63 -14.932 6.447 6.031 1.00 0.20 O ATOM 977 CB GLU A 63 -12.094 6.720 7.078 1.00 0.16 C ATOM 978 CG GLU A 63 -10.809 6.420 7.812 1.00 0.17 C ATOM 979 CD GLU A 63 -10.345 7.573 8.675 1.00 0.85 C ATOM 980 OE1 GLU A 63 -11.006 8.633 8.667 1.00 1.29 O ATOM 981 OE2 GLU A 63 -9.327 7.416 9.380 1.00 1.75 O1- ATOM 0 H GLU A 63 -11.659 5.819 4.859 1.00 0.11 H new ATOM 0 HA GLU A 63 -12.492 4.614 7.121 1.00 0.14 H new ATOM 0 HB2 GLU A 63 -11.876 7.384 6.242 1.00 0.16 H new ATOM 0 HB3 GLU A 63 -12.765 7.259 7.747 1.00 0.16 H new ATOM 0 HG2 GLU A 63 -10.950 5.538 8.437 1.00 0.17 H new ATOM 0 HG3 GLU A 63 -10.031 6.177 7.089 1.00 0.17 H new ATOM 988 N GLY A 64 -14.843 4.930 7.678 1.00 0.18 N ATOM 989 CA GLY A 64 -16.258 4.991 7.921 1.00 0.20 C ATOM 990 C GLY A 64 -17.009 3.991 7.077 1.00 0.20 C ATOM 991 O GLY A 64 -18.199 3.774 7.276 1.00 0.26 O ATOM 0 H GLY A 64 -14.330 4.287 8.281 1.00 0.18 H new ATOM 0 HA2 GLY A 64 -16.455 4.799 8.976 1.00 0.20 H new ATOM 0 HA3 GLY A 64 -16.622 5.996 7.706 1.00 0.20 H new ATOM 995 N SER A 65 -16.314 3.391 6.119 1.00 0.16 N ATOM 996 CA SER A 65 -16.909 2.379 5.265 1.00 0.16 C ATOM 997 C SER A 65 -16.302 1.019 5.596 1.00 0.18 C ATOM 998 O SER A 65 -15.328 0.940 6.345 1.00 0.25 O ATOM 999 CB SER A 65 -16.667 2.754 3.805 1.00 0.19 C ATOM 1000 OG SER A 65 -16.873 4.143 3.602 1.00 0.27 O ATOM 0 H SER A 65 -15.335 3.591 5.916 1.00 0.16 H new ATOM 0 HA SER A 65 -17.984 2.322 5.433 1.00 0.16 H new ATOM 0 HB2 SER A 65 -15.649 2.487 3.520 1.00 0.19 H new ATOM 0 HB3 SER A 65 -17.338 2.184 3.162 1.00 0.19 H new ATOM 0 HG SER A 65 -16.711 4.364 2.661 1.00 0.27 H new ATOM 1006 N ARG A 66 -16.862 -0.049 5.052 1.00 0.21 N ATOM 1007 CA ARG A 66 -16.343 -1.387 5.315 1.00 0.22 C ATOM 1008 C ARG A 66 -15.076 -1.640 4.517 1.00 0.21 C ATOM 1009 O ARG A 66 -14.197 -2.396 4.936 1.00 0.24 O ATOM 1010 CB ARG A 66 -17.378 -2.435 4.964 1.00 0.26 C ATOM 1011 CG ARG A 66 -17.608 -2.544 3.479 1.00 0.47 C ATOM 1012 CD ARG A 66 -18.573 -3.649 3.136 1.00 0.47 C ATOM 1013 NE ARG A 66 -19.896 -3.412 3.709 1.00 1.46 N ATOM 1014 CZ ARG A 66 -20.773 -4.372 3.986 1.00 1.87 C ATOM 1015 NH1 ARG A 66 -20.469 -5.645 3.751 1.00 1.50 N1+ ATOM 1016 NH2 ARG A 66 -21.955 -4.060 4.501 1.00 3.05 N ATOM 0 H ARG A 66 -17.670 -0.020 4.430 1.00 0.21 H new ATOM 0 HA ARG A 66 -16.111 -1.453 6.378 1.00 0.22 H new ATOM 0 HB2 ARG A 66 -17.057 -3.402 5.351 1.00 0.26 H new ATOM 0 HB3 ARG A 66 -18.319 -2.191 5.457 1.00 0.26 H new ATOM 0 HG2 ARG A 66 -17.993 -1.597 3.101 1.00 0.47 H new ATOM 0 HG3 ARG A 66 -16.657 -2.724 2.977 1.00 0.47 H new ATOM 0 HD2 ARG A 66 -18.656 -3.735 2.053 1.00 0.47 H new ATOM 0 HD3 ARG A 66 -18.183 -4.599 3.502 1.00 0.47 H new ATOM 0 HE ARG A 66 -20.164 -2.448 3.909 1.00 1.46 H new ATOM 0 HH11 ARG A 66 -19.560 -5.888 3.357 1.00 1.50 H new ATOM 0 HH12 ARG A 66 -21.145 -6.379 3.965 1.00 1.50 H new ATOM 0 HH21 ARG A 66 -22.190 -3.084 4.684 1.00 3.05 H new ATOM 0 HH22 ARG A 66 -22.629 -4.796 4.714 1.00 3.05 H new ATOM 1030 N GLU A 67 -14.998 -0.998 3.365 1.00 0.19 N ATOM 1031 CA GLU A 67 -13.862 -1.106 2.485 1.00 0.18 C ATOM 1032 C GLU A 67 -12.613 -0.730 3.201 1.00 0.15 C ATOM 1033 O GLU A 67 -11.567 -1.316 3.004 1.00 0.14 O ATOM 1034 CB GLU A 67 -14.078 -0.190 1.321 1.00 0.19 C ATOM 1035 CG GLU A 67 -14.663 -0.887 0.141 1.00 0.33 C ATOM 1036 CD GLU A 67 -16.091 -1.325 0.352 1.00 1.54 C ATOM 1037 OE1 GLU A 67 -16.540 -2.248 -0.354 1.00 1.70 O ATOM 1038 OE2 GLU A 67 -16.762 -0.754 1.235 1.00 2.51 O1- ATOM 0 H GLU A 67 -15.732 -0.382 3.016 1.00 0.19 H new ATOM 0 HA GLU A 67 -13.760 -2.135 2.141 1.00 0.18 H new ATOM 0 HB2 GLU A 67 -14.739 0.623 1.622 1.00 0.19 H new ATOM 0 HB3 GLU A 67 -13.127 0.260 1.037 1.00 0.19 H new ATOM 0 HG2 GLU A 67 -14.618 -0.224 -0.723 1.00 0.33 H new ATOM 0 HG3 GLU A 67 -14.054 -1.760 -0.095 1.00 0.33 H new ATOM 1045 N HIS A 68 -12.772 0.258 4.035 1.00 0.14 N ATOM 1046 CA HIS A 68 -11.731 0.738 4.918 1.00 0.13 C ATOM 1047 C HIS A 68 -10.928 -0.370 5.517 1.00 0.14 C ATOM 1048 O HIS A 68 -9.742 -0.286 5.573 1.00 0.13 O ATOM 1049 CB HIS A 68 -12.328 1.496 6.061 1.00 0.15 C ATOM 1050 CG HIS A 68 -11.297 2.249 6.796 1.00 0.15 C ATOM 1051 ND1 HIS A 68 -10.557 3.263 6.370 1.00 0.17 N flip ATOM 1052 CD2 HIS A 68 -10.873 1.968 8.066 1.00 0.14 C flip ATOM 1053 CE1 HIS A 68 -9.692 3.594 7.359 1.00 0.17 C flip ATOM 1054 NE2 HIS A 68 -9.896 2.799 8.371 1.00 0.15 N flip ATOM 0 H HIS A 68 -13.650 0.769 4.127 1.00 0.14 H new ATOM 0 HA HIS A 68 -11.087 1.366 4.303 1.00 0.13 H new ATOM 0 HB2 HIS A 68 -13.088 2.183 5.688 1.00 0.15 H new ATOM 0 HB3 HIS A 68 -12.829 0.804 6.738 1.00 0.15 H new ATOM 0 HD1 HIS A 68 -10.627 3.715 5.458 1.00 0.17 H new ATOM 0 HD2 HIS A 68 -11.271 1.197 8.709 1.00 0.14 H new ATOM 0 HE1 HIS A 68 -8.957 4.384 7.316 1.00 0.17 H new ATOM 1063 N THR A 69 -11.597 -1.364 6.003 1.00 0.15 N ATOM 1064 CA THR A 69 -10.945 -2.497 6.627 1.00 0.16 C ATOM 1065 C THR A 69 -9.970 -3.148 5.686 1.00 0.15 C ATOM 1066 O THR A 69 -8.789 -3.329 5.971 1.00 0.15 O ATOM 1067 CB THR A 69 -11.987 -3.532 6.947 1.00 0.19 C ATOM 1068 OG1 THR A 69 -12.900 -3.041 7.934 1.00 0.22 O ATOM 1069 CG2 THR A 69 -11.338 -4.823 7.386 1.00 0.21 C ATOM 0 H THR A 69 -12.615 -1.425 5.984 1.00 0.15 H new ATOM 0 HA THR A 69 -10.424 -2.140 7.515 1.00 0.16 H new ATOM 0 HB THR A 69 -12.559 -3.740 6.043 1.00 0.19 H new ATOM 0 HG1 THR A 69 -13.572 -3.727 8.128 1.00 0.22 H new ATOM 0 HG21 THR A 69 -12.109 -5.559 7.613 1.00 0.21 H new ATOM 0 HG22 THR A 69 -10.701 -5.200 6.586 1.00 0.21 H new ATOM 0 HG23 THR A 69 -10.735 -4.643 8.276 1.00 0.21 H new ATOM 1077 N LEU A 70 -10.523 -3.453 4.556 1.00 0.15 N ATOM 1078 CA LEU A 70 -9.890 -4.171 3.501 1.00 0.16 C ATOM 1079 C LEU A 70 -8.779 -3.336 3.009 1.00 0.13 C ATOM 1080 O LEU A 70 -7.647 -3.765 2.867 1.00 0.12 O ATOM 1081 CB LEU A 70 -10.983 -4.421 2.442 1.00 0.18 C ATOM 1082 CG LEU A 70 -10.568 -4.657 0.986 1.00 0.20 C ATOM 1083 CD1 LEU A 70 -10.391 -3.338 0.245 1.00 0.19 C ATOM 1084 CD2 LEU A 70 -9.322 -5.521 0.923 1.00 0.21 C ATOM 0 H LEU A 70 -11.484 -3.192 4.334 1.00 0.15 H new ATOM 0 HA LEU A 70 -9.468 -5.131 3.797 1.00 0.16 H new ATOM 0 HB2 LEU A 70 -11.561 -5.288 2.764 1.00 0.18 H new ATOM 0 HB3 LEU A 70 -11.657 -3.565 2.457 1.00 0.18 H new ATOM 0 HG LEU A 70 -11.368 -5.198 0.479 1.00 0.20 H new ATOM 0 HD11 LEU A 70 -10.096 -3.536 -0.786 1.00 0.19 H new ATOM 0 HD12 LEU A 70 -11.331 -2.787 0.254 1.00 0.19 H new ATOM 0 HD13 LEU A 70 -9.618 -2.746 0.736 1.00 0.19 H new ATOM 0 HD21 LEU A 70 -9.041 -5.679 -0.118 1.00 0.21 H new ATOM 0 HD22 LEU A 70 -8.507 -5.023 1.447 1.00 0.21 H new ATOM 0 HD23 LEU A 70 -9.522 -6.483 1.395 1.00 0.21 H new ATOM 1096 N ALA A 71 -9.128 -2.117 2.872 1.00 0.11 N ATOM 1097 CA ALA A 71 -8.301 -1.148 2.274 1.00 0.09 C ATOM 1098 C ALA A 71 -7.294 -0.609 3.258 1.00 0.07 C ATOM 1099 O ALA A 71 -6.296 -0.070 2.868 1.00 0.06 O ATOM 1100 CB ALA A 71 -9.186 -0.071 1.736 1.00 0.10 C ATOM 0 H ALA A 71 -10.029 -1.754 3.184 1.00 0.11 H new ATOM 0 HA ALA A 71 -7.722 -1.589 1.462 1.00 0.09 H new ATOM 0 HB1 ALA A 71 -8.576 0.699 1.264 1.00 0.10 H new ATOM 0 HB2 ALA A 71 -9.869 -0.495 1.000 1.00 0.10 H new ATOM 0 HB3 ALA A 71 -9.760 0.370 2.551 1.00 0.10 H new ATOM 1106 N LYS A 72 -7.571 -0.748 4.531 1.00 0.08 N ATOM 1107 CA LYS A 72 -6.634 -0.438 5.560 1.00 0.09 C ATOM 1108 C LYS A 72 -5.662 -1.544 5.586 1.00 0.10 C ATOM 1109 O LYS A 72 -4.483 -1.369 5.826 1.00 0.10 O ATOM 1110 CB LYS A 72 -7.342 -0.371 6.877 1.00 0.11 C ATOM 1111 CG LYS A 72 -6.444 0.026 7.999 1.00 0.14 C ATOM 1112 CD LYS A 72 -7.190 0.893 8.973 1.00 0.17 C ATOM 1113 CE LYS A 72 -6.602 0.830 10.376 1.00 0.22 C ATOM 1114 NZ LYS A 72 -6.699 -0.533 10.966 1.00 1.35 N1+ ATOM 0 H LYS A 72 -8.469 -1.085 4.877 1.00 0.08 H new ATOM 0 HA LYS A 72 -6.147 0.520 5.378 1.00 0.09 H new ATOM 0 HB2 LYS A 72 -8.164 0.342 6.806 1.00 0.11 H new ATOM 0 HB3 LYS A 72 -7.782 -1.344 7.097 1.00 0.11 H new ATOM 0 HG2 LYS A 72 -6.067 -0.862 8.505 1.00 0.14 H new ATOM 0 HG3 LYS A 72 -5.579 0.563 7.610 1.00 0.14 H new ATOM 0 HD2 LYS A 72 -7.175 1.925 8.622 1.00 0.17 H new ATOM 0 HD3 LYS A 72 -8.234 0.582 9.006 1.00 0.17 H new ATOM 0 HE2 LYS A 72 -5.556 1.137 10.344 1.00 0.22 H new ATOM 0 HE3 LYS A 72 -7.123 1.540 11.019 1.00 0.22 H new ATOM 0 HZ1 LYS A 72 -6.698 -0.463 12.004 1.00 1.35 H new ATOM 0 HZ2 LYS A 72 -7.580 -0.986 10.651 1.00 1.35 H new ATOM 0 HZ3 LYS A 72 -5.887 -1.104 10.657 1.00 1.35 H new ATOM 1128 N SER A 73 -6.188 -2.707 5.305 1.00 0.10 N ATOM 1129 CA SER A 73 -5.357 -3.864 5.242 1.00 0.12 C ATOM 1130 C SER A 73 -4.579 -3.874 3.930 1.00 0.11 C ATOM 1131 O SER A 73 -3.586 -4.579 3.798 1.00 0.13 O ATOM 1132 CB SER A 73 -6.172 -5.145 5.414 1.00 0.16 C ATOM 1133 OG SER A 73 -6.947 -5.102 6.602 1.00 1.18 O ATOM 0 H SER A 73 -7.178 -2.870 5.119 1.00 0.10 H new ATOM 0 HA SER A 73 -4.646 -3.825 6.067 1.00 0.12 H new ATOM 0 HB2 SER A 73 -6.827 -5.281 4.554 1.00 0.16 H new ATOM 0 HB3 SER A 73 -5.502 -6.004 5.444 1.00 0.16 H new ATOM 0 HG SER A 73 -7.820 -4.701 6.409 1.00 1.18 H new ATOM 1139 N LYS A 74 -5.050 -3.095 2.958 1.00 0.09 N ATOM 1140 CA LYS A 74 -4.316 -2.859 1.741 1.00 0.08 C ATOM 1141 C LYS A 74 -3.345 -1.746 1.947 1.00 0.06 C ATOM 1142 O LYS A 74 -2.157 -1.871 1.697 1.00 0.05 O ATOM 1143 CB LYS A 74 -5.266 -2.467 0.657 1.00 0.08 C ATOM 1144 CG LYS A 74 -6.287 -3.518 0.406 1.00 0.10 C ATOM 1145 CD LYS A 74 -7.300 -3.014 -0.545 1.00 0.12 C ATOM 1146 CE LYS A 74 -6.991 -3.549 -1.895 1.00 0.22 C ATOM 1147 NZ LYS A 74 -7.409 -4.965 -2.069 1.00 1.02 N1+ ATOM 0 H LYS A 74 -5.950 -2.616 3.003 1.00 0.09 H new ATOM 0 HA LYS A 74 -3.784 -3.769 1.464 1.00 0.08 H new ATOM 0 HB2 LYS A 74 -5.763 -1.536 0.929 1.00 0.08 H new ATOM 0 HB3 LYS A 74 -4.710 -2.275 -0.261 1.00 0.08 H new ATOM 0 HG2 LYS A 74 -5.811 -4.412 0.004 1.00 0.10 H new ATOM 0 HG3 LYS A 74 -6.765 -3.805 1.343 1.00 0.10 H new ATOM 0 HD2 LYS A 74 -8.298 -3.324 -0.234 1.00 0.12 H new ATOM 0 HD3 LYS A 74 -7.295 -1.924 -0.560 1.00 0.12 H new ATOM 0 HE2 LYS A 74 -7.488 -2.935 -2.646 1.00 0.22 H new ATOM 0 HE3 LYS A 74 -5.919 -3.468 -2.075 1.00 0.22 H new ATOM 0 HZ1 LYS A 74 -6.900 -5.381 -2.875 1.00 1.02 H new ATOM 0 HZ2 LYS A 74 -7.187 -5.501 -1.206 1.00 1.02 H new ATOM 0 HZ3 LYS A 74 -8.433 -5.005 -2.247 1.00 1.02 H new ATOM 1161 N TYR A 75 -3.899 -0.657 2.401 1.00 0.05 N ATOM 1162 CA TYR A 75 -3.165 0.532 2.688 1.00 0.04 C ATOM 1163 C TYR A 75 -1.991 0.227 3.576 1.00 0.05 C ATOM 1164 O TYR A 75 -0.867 0.506 3.221 1.00 0.05 O ATOM 1165 CB TYR A 75 -4.052 1.536 3.402 1.00 0.05 C ATOM 1166 CG TYR A 75 -3.223 2.546 4.145 1.00 0.05 C ATOM 1167 CD1 TYR A 75 -3.029 2.438 5.511 1.00 0.09 C ATOM 1168 CD2 TYR A 75 -2.574 3.561 3.459 1.00 0.07 C ATOM 1169 CE1 TYR A 75 -2.207 3.326 6.178 1.00 0.15 C ATOM 1170 CE2 TYR A 75 -1.762 4.457 4.110 1.00 0.13 C ATOM 1171 CZ TYR A 75 -1.575 4.337 5.474 1.00 0.08 C ATOM 1172 OH TYR A 75 -0.748 5.221 6.133 1.00 0.25 O ATOM 0 H TYR A 75 -4.899 -0.575 2.585 1.00 0.05 H new ATOM 0 HA TYR A 75 -2.815 0.945 1.742 1.00 0.04 H new ATOM 0 HB2 TYR A 75 -4.690 2.044 2.679 1.00 0.05 H new ATOM 0 HB3 TYR A 75 -4.710 1.016 4.098 1.00 0.05 H new ATOM 0 HD1 TYR A 75 -3.525 1.652 6.061 1.00 0.09 H new ATOM 0 HD2 TYR A 75 -2.710 3.649 2.391 1.00 0.07 H new ATOM 0 HE1 TYR A 75 -2.058 3.232 7.244 1.00 0.15 H new ATOM 0 HE2 TYR A 75 -1.274 5.249 3.561 1.00 0.13 H new ATOM 0 HH TYR A 75 -0.203 5.708 5.480 1.00 0.25 H new ATOM 1182 N ASP A 76 -2.273 -0.373 4.724 1.00 0.06 N ATOM 1183 CA ASP A 76 -1.281 -0.542 5.765 1.00 0.08 C ATOM 1184 C ASP A 76 -0.202 -1.431 5.230 1.00 0.09 C ATOM 1185 O ASP A 76 0.977 -1.281 5.510 1.00 0.13 O ATOM 1186 CB ASP A 76 -1.875 -1.220 6.990 1.00 0.13 C ATOM 1187 CG ASP A 76 -1.404 -0.597 8.288 1.00 0.39 C ATOM 1188 OD1 ASP A 76 -2.092 0.308 8.802 1.00 0.56 O ATOM 1189 OD2 ASP A 76 -0.342 -1.001 8.798 1.00 0.65 O1- ATOM 0 H ASP A 76 -3.191 -0.753 4.955 1.00 0.06 H new ATOM 0 HA ASP A 76 -0.904 0.439 6.053 1.00 0.08 H new ATOM 0 HB2 ASP A 76 -2.962 -1.166 6.939 1.00 0.13 H new ATOM 0 HB3 ASP A 76 -1.608 -2.277 6.981 1.00 0.13 H new ATOM 1194 N SER A 77 -0.672 -2.341 4.417 1.00 0.07 N ATOM 1195 CA SER A 77 0.131 -3.335 3.766 1.00 0.07 C ATOM 1196 C SER A 77 1.090 -2.641 2.832 1.00 0.06 C ATOM 1197 O SER A 77 2.311 -2.728 2.961 1.00 0.06 O ATOM 1198 CB SER A 77 -0.829 -4.234 2.988 1.00 0.08 C ATOM 1199 OG SER A 77 -0.170 -5.171 2.164 1.00 0.10 O ATOM 0 H SER A 77 -1.663 -2.410 4.183 1.00 0.07 H new ATOM 0 HA SER A 77 0.710 -3.928 4.474 1.00 0.07 H new ATOM 0 HB2 SER A 77 -1.469 -4.766 3.692 1.00 0.08 H new ATOM 0 HB3 SER A 77 -1.480 -3.613 2.372 1.00 0.08 H new ATOM 0 HG SER A 77 0.796 -5.126 2.325 1.00 0.10 H new ATOM 1205 N LEU A 78 0.489 -1.872 1.960 1.00 0.04 N ATOM 1206 CA LEU A 78 1.152 -1.179 0.902 1.00 0.04 C ATOM 1207 C LEU A 78 2.071 -0.124 1.496 1.00 0.04 C ATOM 1208 O LEU A 78 3.186 0.114 1.035 1.00 0.04 O ATOM 1209 CB LEU A 78 0.031 -0.573 0.078 1.00 0.03 C ATOM 1210 CG LEU A 78 0.414 0.103 -1.217 1.00 0.03 C ATOM 1211 CD1 LEU A 78 0.492 1.578 -0.964 1.00 0.03 C ATOM 1212 CD2 LEU A 78 1.731 -0.428 -1.730 1.00 0.04 C ATOM 0 H LEU A 78 -0.518 -1.710 1.975 1.00 0.04 H new ATOM 0 HA LEU A 78 1.781 -1.818 0.283 1.00 0.04 H new ATOM 0 HB2 LEU A 78 -0.684 -1.363 -0.152 1.00 0.03 H new ATOM 0 HB3 LEU A 78 -0.488 0.157 0.699 1.00 0.03 H new ATOM 0 HG LEU A 78 -0.334 -0.103 -1.983 1.00 0.03 H new ATOM 0 HD11 LEU A 78 0.768 2.091 -1.885 1.00 0.03 H new ATOM 0 HD12 LEU A 78 -0.478 1.940 -0.623 1.00 0.03 H new ATOM 0 HD13 LEU A 78 1.243 1.777 -0.199 1.00 0.03 H new ATOM 0 HD21 LEU A 78 1.987 0.073 -2.664 1.00 0.04 H new ATOM 0 HD22 LEU A 78 2.511 -0.241 -0.992 1.00 0.04 H new ATOM 0 HD23 LEU A 78 1.647 -1.501 -1.905 1.00 0.04 H new ATOM 1224 N ALA A 79 1.578 0.449 2.563 1.00 0.04 N ATOM 1225 CA ALA A 79 2.260 1.467 3.319 1.00 0.04 C ATOM 1226 C ALA A 79 3.473 0.899 3.965 1.00 0.05 C ATOM 1227 O ALA A 79 4.502 1.537 4.020 1.00 0.07 O ATOM 1228 CB ALA A 79 1.307 2.041 4.363 1.00 0.05 C ATOM 0 H ALA A 79 0.661 0.212 2.942 1.00 0.04 H new ATOM 0 HA ALA A 79 2.578 2.268 2.652 1.00 0.04 H new ATOM 0 HB1 ALA A 79 1.819 2.812 4.938 1.00 0.05 H new ATOM 0 HB2 ALA A 79 0.440 2.475 3.865 1.00 0.05 H new ATOM 0 HB3 ALA A 79 0.980 1.246 5.033 1.00 0.05 H new ATOM 1234 N THR A 80 3.352 -0.313 4.408 1.00 0.05 N ATOM 1235 CA THR A 80 4.446 -0.992 5.029 1.00 0.05 C ATOM 1236 C THR A 80 5.480 -1.394 3.998 1.00 0.05 C ATOM 1237 O THR A 80 6.665 -1.328 4.255 1.00 0.05 O ATOM 1238 CB THR A 80 3.944 -2.233 5.727 1.00 0.06 C ATOM 1239 OG1 THR A 80 3.078 -1.877 6.813 1.00 0.07 O ATOM 1240 CG2 THR A 80 5.102 -3.065 6.240 1.00 0.07 C ATOM 0 H THR A 80 2.493 -0.860 4.350 1.00 0.05 H new ATOM 0 HA THR A 80 4.905 -0.315 5.750 1.00 0.05 H new ATOM 0 HB THR A 80 3.383 -2.827 5.005 1.00 0.06 H new ATOM 0 HG1 THR A 80 2.151 -1.847 6.496 1.00 0.07 H new ATOM 0 HG21 THR A 80 4.718 -3.954 6.740 1.00 0.07 H new ATOM 0 HG22 THR A 80 5.734 -3.363 5.404 1.00 0.07 H new ATOM 0 HG23 THR A 80 5.688 -2.477 6.946 1.00 0.07 H new ATOM 1248 N GLN A 81 5.018 -1.795 2.827 1.00 0.05 N ATOM 1249 CA GLN A 81 5.861 -2.251 1.791 1.00 0.05 C ATOM 1250 C GLN A 81 6.671 -1.129 1.288 1.00 0.05 C ATOM 1251 O GLN A 81 7.858 -1.274 1.033 1.00 0.05 O ATOM 1252 CB GLN A 81 4.986 -2.837 0.720 1.00 0.05 C ATOM 1253 CG GLN A 81 4.372 -4.091 1.251 1.00 0.05 C ATOM 1254 CD GLN A 81 3.130 -4.523 0.570 1.00 0.07 C ATOM 1255 OE1 GLN A 81 2.248 -5.022 1.387 1.00 0.09 O flip ATOM 1256 NE2 GLN A 81 2.957 -4.377 -0.633 1.00 0.07 N flip ATOM 0 H GLN A 81 4.027 -1.804 2.588 1.00 0.05 H new ATOM 0 HA GLN A 81 6.554 -3.015 2.144 1.00 0.05 H new ATOM 0 HB2 GLN A 81 4.211 -2.127 0.432 1.00 0.05 H new ATOM 0 HB3 GLN A 81 5.571 -3.050 -0.174 1.00 0.05 H new ATOM 0 HG2 GLN A 81 5.105 -4.894 1.179 1.00 0.05 H new ATOM 0 HG3 GLN A 81 4.156 -3.951 2.310 1.00 0.05 H new ATOM 0 HE21 GLN A 81 3.697 -3.978 -1.210 1.00 0.07 H new ATOM 0 HE22 GLN A 81 2.073 -4.655 -1.058 1.00 0.07 H new ATOM 1265 N ILE A 82 6.046 0.011 1.184 1.00 0.04 N ATOM 1266 CA ILE A 82 6.803 1.144 0.817 1.00 0.04 C ATOM 1267 C ILE A 82 7.614 1.616 2.016 1.00 0.05 C ATOM 1268 O ILE A 82 8.786 1.856 1.873 1.00 0.05 O ATOM 1269 CB ILE A 82 5.988 2.320 0.223 1.00 0.05 C ATOM 1270 CG1 ILE A 82 5.225 3.085 1.263 1.00 0.05 C ATOM 1271 CG2 ILE A 82 5.017 1.885 -0.842 1.00 0.05 C ATOM 1272 CD1 ILE A 82 5.960 4.310 1.715 1.00 0.06 C ATOM 0 H ILE A 82 5.051 0.165 1.344 1.00 0.04 H new ATOM 0 HA ILE A 82 7.452 0.818 0.004 1.00 0.04 H new ATOM 0 HB ILE A 82 6.744 2.968 -0.222 1.00 0.05 H new ATOM 0 HG12 ILE A 82 4.254 3.373 0.860 1.00 0.05 H new ATOM 0 HG13 ILE A 82 5.035 2.440 2.121 1.00 0.05 H new ATOM 0 HG21 ILE A 82 4.477 2.754 -1.218 1.00 0.05 H new ATOM 0 HG22 ILE A 82 5.561 1.414 -1.660 1.00 0.05 H new ATOM 0 HG23 ILE A 82 4.309 1.172 -0.419 1.00 0.05 H new ATOM 0 HD11 ILE A 82 5.369 4.832 2.468 1.00 0.06 H new ATOM 0 HD12 ILE A 82 6.920 4.021 2.143 1.00 0.06 H new ATOM 0 HD13 ILE A 82 6.126 4.970 0.863 1.00 0.06 H new ATOM 1284 N LYS A 83 6.989 1.725 3.200 1.00 0.05 N ATOM 1285 CA LYS A 83 7.684 2.162 4.418 1.00 0.05 C ATOM 1286 C LYS A 83 8.902 1.325 4.708 1.00 0.05 C ATOM 1287 O LYS A 83 9.865 1.795 5.292 1.00 0.06 O ATOM 1288 CB LYS A 83 6.750 2.094 5.616 1.00 0.06 C ATOM 1289 CG LYS A 83 6.392 3.459 6.143 1.00 0.10 C ATOM 1290 CD LYS A 83 5.632 4.225 5.093 1.00 0.12 C ATOM 1291 CE LYS A 83 5.666 5.706 5.348 1.00 0.20 C ATOM 1292 NZ LYS A 83 4.995 6.086 6.620 1.00 0.95 N1+ ATOM 0 H LYS A 83 6.000 1.515 3.338 1.00 0.05 H new ATOM 0 HA LYS A 83 8.003 3.190 4.245 1.00 0.05 H new ATOM 0 HB2 LYS A 83 5.839 1.566 5.334 1.00 0.06 H new ATOM 0 HB3 LYS A 83 7.222 1.514 6.409 1.00 0.06 H new ATOM 0 HG2 LYS A 83 5.789 3.364 7.046 1.00 0.10 H new ATOM 0 HG3 LYS A 83 7.296 4.001 6.419 1.00 0.10 H new ATOM 0 HD2 LYS A 83 6.057 4.015 4.111 1.00 0.12 H new ATOM 0 HD3 LYS A 83 4.597 3.884 5.072 1.00 0.12 H new ATOM 0 HE2 LYS A 83 6.703 6.042 5.375 1.00 0.20 H new ATOM 0 HE3 LYS A 83 5.184 6.224 4.519 1.00 0.20 H new ATOM 0 HZ1 LYS A 83 5.048 7.117 6.746 1.00 0.95 H new ATOM 0 HZ2 LYS A 83 3.998 5.792 6.588 1.00 0.95 H new ATOM 0 HZ3 LYS A 83 5.469 5.615 7.417 1.00 0.95 H new ATOM 1306 N ALA A 84 8.819 0.079 4.339 1.00 0.05 N ATOM 1307 CA ALA A 84 9.915 -0.835 4.406 1.00 0.05 C ATOM 1308 C ALA A 84 10.975 -0.427 3.464 1.00 0.04 C ATOM 1309 O ALA A 84 12.152 -0.359 3.802 1.00 0.05 O ATOM 1310 CB ALA A 84 9.410 -2.151 3.966 1.00 0.05 C ATOM 0 H ALA A 84 7.962 -0.337 3.974 1.00 0.05 H new ATOM 0 HA ALA A 84 10.317 -0.861 5.419 1.00 0.05 H new ATOM 0 HB1 ALA A 84 10.218 -2.881 4.002 1.00 0.05 H new ATOM 0 HB2 ALA A 84 8.603 -2.470 4.625 1.00 0.05 H new ATOM 0 HB3 ALA A 84 9.036 -2.074 2.945 1.00 0.05 H new ATOM 1316 N ILE A 85 10.534 -0.173 2.261 1.00 0.04 N ATOM 1317 CA ILE A 85 11.406 0.256 1.247 1.00 0.04 C ATOM 1318 C ILE A 85 12.057 1.512 1.703 1.00 0.04 C ATOM 1319 O ILE A 85 13.260 1.648 1.658 1.00 0.05 O ATOM 1320 CB ILE A 85 10.650 0.494 -0.057 1.00 0.04 C ATOM 1321 CG1 ILE A 85 10.239 -0.840 -0.631 1.00 0.04 C ATOM 1322 CG2 ILE A 85 11.485 1.305 -1.016 1.00 0.04 C ATOM 1323 CD1 ILE A 85 9.298 -0.742 -1.798 1.00 0.04 C ATOM 0 H ILE A 85 9.559 -0.263 1.975 1.00 0.04 H new ATOM 0 HA ILE A 85 12.155 -0.512 1.055 1.00 0.04 H new ATOM 0 HB ILE A 85 9.748 1.077 0.131 1.00 0.04 H new ATOM 0 HG12 ILE A 85 11.133 -1.380 -0.943 1.00 0.04 H new ATOM 0 HG13 ILE A 85 9.767 -1.431 0.154 1.00 0.04 H new ATOM 0 HG21 ILE A 85 10.928 1.463 -1.939 1.00 0.04 H new ATOM 0 HG22 ILE A 85 11.723 2.269 -0.566 1.00 0.04 H new ATOM 0 HG23 ILE A 85 12.408 0.770 -1.237 1.00 0.04 H new ATOM 0 HD11 ILE A 85 9.051 -1.743 -2.152 1.00 0.04 H new ATOM 0 HD12 ILE A 85 8.386 -0.232 -1.488 1.00 0.04 H new ATOM 0 HD13 ILE A 85 9.773 -0.180 -2.602 1.00 0.04 H new ATOM 1335 N GLN A 86 11.230 2.375 2.238 1.00 0.04 N ATOM 1336 CA GLN A 86 11.652 3.618 2.744 1.00 0.05 C ATOM 1337 C GLN A 86 12.653 3.378 3.802 1.00 0.05 C ATOM 1338 O GLN A 86 13.706 3.925 3.754 1.00 0.07 O ATOM 1339 CB GLN A 86 10.489 4.363 3.342 1.00 0.06 C ATOM 1340 CG GLN A 86 9.365 4.522 2.371 1.00 0.06 C ATOM 1341 CD GLN A 86 8.961 5.950 2.159 1.00 0.07 C ATOM 1342 OE1 GLN A 86 9.581 6.564 1.186 1.00 0.09 O flip ATOM 1343 NE2 GLN A 86 8.107 6.491 2.860 1.00 0.08 N flip ATOM 0 H GLN A 86 10.227 2.211 2.327 1.00 0.04 H new ATOM 0 HA GLN A 86 12.076 4.210 1.933 1.00 0.05 H new ATOM 0 HB2 GLN A 86 10.133 3.831 4.224 1.00 0.06 H new ATOM 0 HB3 GLN A 86 10.821 5.346 3.675 1.00 0.06 H new ATOM 0 HG2 GLN A 86 9.657 4.088 1.414 1.00 0.06 H new ATOM 0 HG3 GLN A 86 8.504 3.957 2.728 1.00 0.06 H new ATOM 0 HE21 GLN A 86 7.653 5.966 3.607 1.00 0.08 H new ATOM 0 HE22 GLN A 86 7.853 7.465 2.694 1.00 0.08 H new ATOM 1352 N ASP A 87 12.294 2.511 4.726 1.00 0.05 N ATOM 1353 CA ASP A 87 13.137 2.176 5.865 1.00 0.06 C ATOM 1354 C ASP A 87 14.520 1.849 5.412 1.00 0.06 C ATOM 1355 O ASP A 87 15.487 2.469 5.816 1.00 0.08 O ATOM 1356 CB ASP A 87 12.611 0.950 6.609 1.00 0.08 C ATOM 1357 CG ASP A 87 12.572 1.163 8.109 1.00 0.20 C ATOM 1358 OD1 ASP A 87 11.735 1.954 8.586 1.00 0.40 O ATOM 1359 OD2 ASP A 87 13.378 0.528 8.826 1.00 0.39 O1- ATOM 0 H ASP A 87 11.404 2.013 4.712 1.00 0.05 H new ATOM 0 HA ASP A 87 13.133 3.045 6.523 1.00 0.06 H new ATOM 0 HB2 ASP A 87 11.609 0.712 6.251 1.00 0.08 H new ATOM 0 HB3 ASP A 87 13.242 0.091 6.382 1.00 0.08 H new ATOM 1364 N VAL A 88 14.604 0.885 4.543 1.00 0.04 N ATOM 1365 CA VAL A 88 15.881 0.385 4.146 1.00 0.04 C ATOM 1366 C VAL A 88 16.553 1.366 3.175 1.00 0.04 C ATOM 1367 O VAL A 88 17.732 1.637 3.307 1.00 0.05 O ATOM 1368 CB VAL A 88 15.768 -1.034 3.571 1.00 0.04 C ATOM 1369 CG1 VAL A 88 14.727 -1.839 4.330 1.00 0.04 C ATOM 1370 CG2 VAL A 88 15.448 -0.997 2.112 1.00 0.04 C ATOM 0 H VAL A 88 13.805 0.433 4.099 1.00 0.04 H new ATOM 0 HA VAL A 88 16.521 0.307 5.025 1.00 0.04 H new ATOM 0 HB VAL A 88 16.734 -1.524 3.691 1.00 0.04 H new ATOM 0 HG11 VAL A 88 14.663 -2.841 3.907 1.00 0.04 H new ATOM 0 HG12 VAL A 88 15.013 -1.906 5.380 1.00 0.04 H new ATOM 0 HG13 VAL A 88 13.757 -1.348 4.249 1.00 0.04 H new ATOM 0 HG21 VAL A 88 15.374 -2.015 1.730 1.00 0.04 H new ATOM 0 HG22 VAL A 88 14.499 -0.482 1.961 1.00 0.04 H new ATOM 0 HG23 VAL A 88 16.237 -0.466 1.580 1.00 0.04 H new ATOM 1380 N ASN A 89 15.773 1.951 2.249 1.00 0.05 N ATOM 1381 CA ASN A 89 16.231 3.024 1.367 1.00 0.06 C ATOM 1382 C ASN A 89 16.726 4.185 2.184 1.00 0.07 C ATOM 1383 O ASN A 89 17.625 4.926 1.791 1.00 0.09 O ATOM 1384 CB ASN A 89 15.059 3.503 0.527 1.00 0.06 C ATOM 1385 CG ASN A 89 14.718 2.566 -0.599 1.00 0.06 C ATOM 1386 OD1 ASN A 89 15.195 1.442 -0.648 1.00 0.05 O ATOM 1387 ND2 ASN A 89 13.839 3.007 -1.475 1.00 0.08 N ATOM 0 H ASN A 89 14.800 1.686 2.095 1.00 0.05 H new ATOM 0 HA ASN A 89 17.035 2.647 0.735 1.00 0.06 H new ATOM 0 HB2 ASN A 89 14.186 3.624 1.168 1.00 0.06 H new ATOM 0 HB3 ASN A 89 15.292 4.486 0.116 1.00 0.06 H new ATOM 0 HD21 ASN A 89 13.529 2.402 -2.235 1.00 0.08 H new ATOM 0 HD22 ASN A 89 13.468 3.954 -1.393 1.00 0.08 H new ATOM 1394 N ALA A 90 16.119 4.305 3.341 1.00 0.07 N ATOM 1395 CA ALA A 90 16.370 5.392 4.261 1.00 0.08 C ATOM 1396 C ALA A 90 17.708 5.204 4.914 1.00 0.09 C ATOM 1397 O ALA A 90 18.233 6.091 5.578 1.00 0.12 O ATOM 1398 CB ALA A 90 15.282 5.424 5.307 1.00 0.09 C ATOM 0 H ALA A 90 15.424 3.638 3.677 1.00 0.07 H new ATOM 0 HA ALA A 90 16.373 6.337 3.718 1.00 0.08 H new ATOM 0 HB1 ALA A 90 15.469 6.243 6.002 1.00 0.09 H new ATOM 0 HB2 ALA A 90 14.316 5.572 4.823 1.00 0.09 H new ATOM 0 HB3 ALA A 90 15.274 4.480 5.852 1.00 0.09 H new ATOM 1404 N GLN A 91 18.229 4.012 4.728 1.00 0.07 N ATOM 1405 CA GLN A 91 19.503 3.641 5.261 1.00 0.08 C ATOM 1406 C GLN A 91 20.575 3.962 4.255 1.00 0.08 C ATOM 1407 O GLN A 91 21.728 4.048 4.593 1.00 0.10 O ATOM 1408 CB GLN A 91 19.507 2.163 5.624 1.00 0.07 C ATOM 1409 CG GLN A 91 18.405 1.748 6.583 1.00 0.08 C ATOM 1410 CD GLN A 91 18.113 2.753 7.680 1.00 0.11 C ATOM 1411 OE1 GLN A 91 18.735 2.779 8.727 1.00 0.25 O ATOM 1412 NE2 GLN A 91 17.123 3.557 7.449 1.00 0.14 N ATOM 0 H GLN A 91 17.769 3.273 4.197 1.00 0.07 H new ATOM 0 HA GLN A 91 19.702 4.206 6.171 1.00 0.08 H new ATOM 0 HB2 GLN A 91 19.416 1.577 4.710 1.00 0.07 H new ATOM 0 HB3 GLN A 91 20.471 1.913 6.068 1.00 0.07 H new ATOM 0 HG2 GLN A 91 17.492 1.575 6.014 1.00 0.08 H new ATOM 0 HG3 GLN A 91 18.679 0.798 7.042 1.00 0.08 H new ATOM 0 HE21 GLN A 91 16.623 3.509 6.561 1.00 0.14 H new ATOM 0 HE22 GLN A 91 16.844 4.238 8.155 1.00 0.14 H new ATOM 1421 N PHE A 92 20.175 4.151 3.020 1.00 0.08 N ATOM 1422 CA PHE A 92 21.099 4.572 1.975 1.00 0.09 C ATOM 1423 C PHE A 92 21.018 6.046 1.733 1.00 0.11 C ATOM 1424 O PHE A 92 20.020 6.701 2.035 1.00 0.12 O ATOM 1425 CB PHE A 92 20.830 3.855 0.655 1.00 0.09 C ATOM 1426 CG PHE A 92 20.745 2.388 0.786 1.00 0.07 C ATOM 1427 CD1 PHE A 92 21.825 1.616 0.460 1.00 0.07 C ATOM 1428 CD2 PHE A 92 19.592 1.779 1.217 1.00 0.06 C ATOM 1429 CE1 PHE A 92 21.766 0.262 0.548 1.00 0.08 C ATOM 1430 CE2 PHE A 92 19.524 0.421 1.314 1.00 0.06 C ATOM 1431 CZ PHE A 92 20.560 -0.327 1.085 1.00 0.06 C ATOM 0 H PHE A 92 19.213 4.021 2.706 1.00 0.08 H new ATOM 0 HA PHE A 92 22.095 4.311 2.332 1.00 0.09 H new ATOM 0 HB2 PHE A 92 19.897 4.228 0.232 1.00 0.09 H new ATOM 0 HB3 PHE A 92 21.622 4.103 -0.051 1.00 0.09 H new ATOM 0 HD1 PHE A 92 22.737 2.089 0.128 1.00 0.07 H new ATOM 0 HD2 PHE A 92 18.734 2.380 1.481 1.00 0.06 H new ATOM 0 HE1 PHE A 92 22.593 -0.354 0.227 1.00 0.08 H new ATOM 0 HE2 PHE A 92 18.588 -0.043 1.587 1.00 0.06 H new ATOM 0 HZ PHE A 92 20.521 -1.386 1.295 1.00 0.06 H new ATOM 1441 N GLU A 93 22.100 6.546 1.174 1.00 0.12 N ATOM 1442 CA GLU A 93 22.204 7.920 0.790 1.00 0.14 C ATOM 1443 C GLU A 93 21.152 8.226 -0.264 1.00 0.14 C ATOM 1444 O GLU A 93 20.685 9.354 -0.398 1.00 0.16 O ATOM 1445 CB GLU A 93 23.599 8.205 0.258 1.00 0.16 C ATOM 1446 CG GLU A 93 24.705 7.885 1.257 1.00 0.17 C ATOM 1447 CD GLU A 93 25.920 8.773 1.081 1.00 0.22 C ATOM 1448 OE1 GLU A 93 25.875 9.947 1.510 1.00 0.45 O ATOM 1449 OE2 GLU A 93 26.932 8.297 0.522 1.00 0.37 O1- ATOM 0 H GLU A 93 22.936 5.996 0.975 1.00 0.12 H new ATOM 0 HA GLU A 93 22.033 8.559 1.656 1.00 0.14 H new ATOM 0 HB2 GLU A 93 23.760 7.623 -0.649 1.00 0.16 H new ATOM 0 HB3 GLU A 93 23.665 9.256 -0.022 1.00 0.16 H new ATOM 0 HG2 GLU A 93 24.319 7.999 2.270 1.00 0.17 H new ATOM 0 HG3 GLU A 93 25.002 6.842 1.144 1.00 0.17 H new ATOM 1456 N LYS A 94 20.792 7.182 -1.001 1.00 0.13 N ATOM 1457 CA LYS A 94 19.713 7.230 -1.969 1.00 0.14 C ATOM 1458 C LYS A 94 19.043 5.874 -1.961 1.00 0.12 C ATOM 1459 O LYS A 94 19.705 4.854 -1.795 1.00 0.12 O ATOM 1460 CB LYS A 94 20.182 7.544 -3.395 1.00 0.21 C ATOM 1461 CG LYS A 94 21.343 8.525 -3.488 1.00 0.75 C ATOM 1462 CD LYS A 94 21.862 8.658 -4.914 1.00 1.25 C ATOM 1463 CE LYS A 94 20.762 9.051 -5.894 1.00 2.08 C ATOM 1464 NZ LYS A 94 20.135 10.355 -5.550 1.00 2.94 N1+ ATOM 0 H LYS A 94 21.248 6.272 -0.940 1.00 0.13 H new ATOM 0 HA LYS A 94 19.038 8.037 -1.683 1.00 0.14 H new ATOM 0 HB2 LYS A 94 20.474 6.612 -3.879 1.00 0.21 H new ATOM 0 HB3 LYS A 94 19.340 7.946 -3.958 1.00 0.21 H new ATOM 0 HG2 LYS A 94 21.023 9.502 -3.126 1.00 0.75 H new ATOM 0 HG3 LYS A 94 22.152 8.193 -2.837 1.00 0.75 H new ATOM 0 HD2 LYS A 94 22.655 9.405 -4.942 1.00 1.25 H new ATOM 0 HD3 LYS A 94 22.304 7.712 -5.227 1.00 1.25 H new ATOM 0 HE2 LYS A 94 21.178 9.105 -6.900 1.00 2.08 H new ATOM 0 HE3 LYS A 94 19.997 8.275 -5.907 1.00 2.08 H new ATOM 0 HZ1 LYS A 94 19.454 10.619 -6.290 1.00 2.94 H new ATOM 0 HZ2 LYS A 94 19.641 10.273 -4.638 1.00 2.94 H new ATOM 0 HZ3 LYS A 94 20.871 11.086 -5.480 1.00 2.94 H new ATOM 1478 N PRO A 95 17.732 5.868 -2.138 1.00 0.11 N ATOM 1479 CA PRO A 95 16.889 4.681 -2.046 1.00 0.09 C ATOM 1480 C PRO A 95 17.434 3.512 -2.792 1.00 0.08 C ATOM 1481 O PRO A 95 17.914 3.659 -3.918 1.00 0.10 O ATOM 1482 CB PRO A 95 15.596 5.129 -2.707 1.00 0.11 C ATOM 1483 CG PRO A 95 15.543 6.577 -2.444 1.00 0.13 C ATOM 1484 CD PRO A 95 16.966 7.043 -2.522 1.00 0.14 C ATOM 0 HA PRO A 95 16.793 4.346 -1.013 1.00 0.09 H new ATOM 0 HB2 PRO A 95 15.601 4.918 -3.776 1.00 0.11 H new ATOM 0 HB3 PRO A 95 14.733 4.615 -2.284 1.00 0.11 H new ATOM 0 HG2 PRO A 95 14.920 7.088 -3.178 1.00 0.13 H new ATOM 0 HG3 PRO A 95 15.114 6.784 -1.463 1.00 0.13 H new ATOM 0 HD2 PRO A 95 17.223 7.379 -3.527 1.00 0.14 H new ATOM 0 HD3 PRO A 95 17.151 7.880 -1.849 1.00 0.14 H new ATOM 1492 N ALA A 96 17.344 2.336 -2.202 1.00 0.06 N ATOM 1493 CA ALA A 96 17.709 1.207 -2.965 1.00 0.06 C ATOM 1494 C ALA A 96 16.669 0.126 -2.878 1.00 0.05 C ATOM 1495 O ALA A 96 16.962 -1.025 -2.589 1.00 0.05 O ATOM 1496 CB ALA A 96 19.001 0.696 -2.393 1.00 0.05 C ATOM 0 H ALA A 96 17.036 2.161 -1.246 1.00 0.06 H new ATOM 0 HA ALA A 96 17.807 1.485 -4.015 1.00 0.06 H new ATOM 0 HB1 ALA A 96 19.325 -0.181 -2.953 1.00 0.05 H new ATOM 0 HB2 ALA A 96 19.762 1.473 -2.463 1.00 0.05 H new ATOM 0 HB3 ALA A 96 18.854 0.425 -1.347 1.00 0.05 H new ATOM 1502 N ILE A 97 15.465 0.519 -3.185 1.00 0.06 N ATOM 1503 CA ILE A 97 14.437 -0.287 -3.766 1.00 0.07 C ATOM 1504 C ILE A 97 13.638 0.646 -4.590 1.00 0.08 C ATOM 1505 O ILE A 97 12.818 1.357 -4.049 1.00 0.10 O ATOM 1506 CB ILE A 97 13.539 -0.949 -2.743 1.00 0.07 C ATOM 1507 CG1 ILE A 97 14.237 -2.129 -2.137 1.00 0.06 C ATOM 1508 CG2 ILE A 97 12.198 -1.349 -3.338 1.00 0.08 C ATOM 1509 CD1 ILE A 97 14.737 -1.829 -0.764 1.00 0.05 C ATOM 0 H ILE A 97 15.158 1.478 -3.023 1.00 0.06 H new ATOM 0 HA ILE A 97 14.884 -1.104 -4.333 1.00 0.07 H new ATOM 0 HB ILE A 97 13.329 -0.223 -1.958 1.00 0.07 H new ATOM 0 HG12 ILE A 97 13.552 -2.976 -2.098 1.00 0.06 H new ATOM 0 HG13 ILE A 97 15.072 -2.423 -2.772 1.00 0.06 H new ATOM 0 HG21 ILE A 97 11.585 -1.820 -2.570 1.00 0.08 H new ATOM 0 HG22 ILE A 97 11.688 -0.462 -3.715 1.00 0.08 H new ATOM 0 HG23 ILE A 97 12.358 -2.051 -4.156 1.00 0.08 H new ATOM 0 HD11 ILE A 97 15.237 -2.709 -0.359 1.00 0.05 H new ATOM 0 HD12 ILE A 97 15.442 -0.999 -0.807 1.00 0.05 H new ATOM 0 HD13 ILE A 97 13.898 -1.560 -0.122 1.00 0.05 H new ATOM 1521 N VAL A 98 13.873 0.703 -5.836 1.00 0.09 N ATOM 1522 CA VAL A 98 13.179 1.669 -6.639 1.00 0.10 C ATOM 1523 C VAL A 98 12.649 1.002 -7.875 1.00 0.10 C ATOM 1524 O VAL A 98 13.403 0.456 -8.678 1.00 0.14 O ATOM 1525 CB VAL A 98 14.066 2.878 -6.958 1.00 0.10 C ATOM 1526 CG1 VAL A 98 14.348 3.645 -5.665 1.00 0.10 C ATOM 1527 CG2 VAL A 98 15.355 2.443 -7.628 1.00 0.11 C ATOM 0 H VAL A 98 14.531 0.106 -6.337 1.00 0.09 H new ATOM 0 HA VAL A 98 12.332 2.062 -6.076 1.00 0.10 H new ATOM 0 HB VAL A 98 13.546 3.533 -7.656 1.00 0.10 H new ATOM 0 HG11 VAL A 98 14.979 4.507 -5.883 1.00 0.10 H new ATOM 0 HG12 VAL A 98 13.408 3.984 -5.231 1.00 0.10 H new ATOM 0 HG13 VAL A 98 14.859 2.991 -4.958 1.00 0.10 H new ATOM 0 HG21 VAL A 98 15.966 3.319 -7.844 1.00 0.11 H new ATOM 0 HG22 VAL A 98 15.902 1.773 -6.964 1.00 0.11 H new ATOM 0 HG23 VAL A 98 15.124 1.923 -8.558 1.00 0.11 H new ATOM 1537 N ASP A 99 11.333 1.004 -7.966 1.00 0.09 N ATOM 1538 CA ASP A 99 10.615 0.243 -8.984 1.00 0.11 C ATOM 1539 C ASP A 99 10.639 -1.235 -8.609 1.00 0.09 C ATOM 1540 O ASP A 99 10.750 -2.118 -9.456 1.00 0.11 O ATOM 1541 CB ASP A 99 11.207 0.459 -10.382 1.00 0.14 C ATOM 1542 CG ASP A 99 10.360 -0.123 -11.499 1.00 0.31 C ATOM 1543 OD1 ASP A 99 10.899 -0.890 -12.324 1.00 0.53 O ATOM 1544 OD2 ASP A 99 9.155 0.190 -11.563 1.00 0.52 O1- ATOM 0 H ASP A 99 10.726 1.532 -7.338 1.00 0.09 H new ATOM 0 HA ASP A 99 9.585 0.597 -9.020 1.00 0.11 H new ATOM 0 HB2 ASP A 99 11.333 1.528 -10.553 1.00 0.14 H new ATOM 0 HB3 ASP A 99 12.200 0.011 -10.420 1.00 0.14 H new ATOM 1549 N GLY A 100 10.534 -1.488 -7.308 1.00 0.07 N ATOM 1550 CA GLY A 100 10.538 -2.845 -6.806 1.00 0.08 C ATOM 1551 C GLY A 100 11.860 -3.533 -6.982 1.00 0.08 C ATOM 1552 O GLY A 100 11.981 -4.728 -6.733 1.00 0.10 O ATOM 0 H GLY A 100 10.446 -0.769 -6.590 1.00 0.07 H new ATOM 0 HA2 GLY A 100 10.278 -2.835 -5.747 1.00 0.08 H new ATOM 0 HA3 GLY A 100 9.766 -3.418 -7.319 1.00 0.08 H new ATOM 1556 N VAL A 101 12.840 -2.793 -7.443 1.00 0.08 N ATOM 1557 CA VAL A 101 14.151 -3.327 -7.617 1.00 0.09 C ATOM 1558 C VAL A 101 15.160 -2.437 -6.956 1.00 0.08 C ATOM 1559 O VAL A 101 15.112 -1.216 -7.034 1.00 0.09 O ATOM 1560 CB VAL A 101 14.489 -3.542 -9.095 1.00 0.11 C ATOM 1561 CG1 VAL A 101 14.442 -2.230 -9.872 1.00 0.12 C ATOM 1562 CG2 VAL A 101 15.844 -4.218 -9.230 1.00 0.15 C ATOM 0 H VAL A 101 12.743 -1.812 -7.704 1.00 0.08 H new ATOM 0 HA VAL A 101 14.181 -4.307 -7.141 1.00 0.09 H new ATOM 0 HB VAL A 101 13.734 -4.198 -9.528 1.00 0.11 H new ATOM 0 HG11 VAL A 101 14.687 -2.417 -10.918 1.00 0.12 H new ATOM 0 HG12 VAL A 101 13.442 -1.803 -9.804 1.00 0.12 H new ATOM 0 HG13 VAL A 101 15.164 -1.531 -9.450 1.00 0.12 H new ATOM 0 HG21 VAL A 101 16.073 -4.366 -10.285 1.00 0.15 H new ATOM 0 HG22 VAL A 101 16.611 -3.590 -8.776 1.00 0.15 H new ATOM 0 HG23 VAL A 101 15.821 -5.184 -8.725 1.00 0.15 H new ATOM 1572 N LEU A 102 16.052 -3.089 -6.297 1.00 0.07 N ATOM 1573 CA LEU A 102 17.060 -2.467 -5.513 1.00 0.07 C ATOM 1574 C LEU A 102 18.055 -1.705 -6.370 1.00 0.09 C ATOM 1575 O LEU A 102 18.326 -2.053 -7.521 1.00 0.11 O ATOM 1576 CB LEU A 102 17.759 -3.571 -4.754 1.00 0.07 C ATOM 1577 CG LEU A 102 19.245 -3.358 -4.498 1.00 0.07 C ATOM 1578 CD1 LEU A 102 19.437 -2.383 -3.361 1.00 0.06 C ATOM 1579 CD2 LEU A 102 19.951 -4.663 -4.204 1.00 0.07 C ATOM 0 H LEU A 102 16.101 -4.108 -6.289 1.00 0.07 H new ATOM 0 HA LEU A 102 16.612 -1.736 -4.840 1.00 0.07 H new ATOM 0 HB2 LEU A 102 17.259 -3.700 -3.794 1.00 0.07 H new ATOM 0 HB3 LEU A 102 17.634 -4.502 -5.307 1.00 0.07 H new ATOM 0 HG LEU A 102 19.689 -2.943 -5.403 1.00 0.07 H new ATOM 0 HD11 LEU A 102 20.502 -2.236 -3.184 1.00 0.06 H new ATOM 0 HD12 LEU A 102 18.977 -1.429 -3.618 1.00 0.06 H new ATOM 0 HD13 LEU A 102 18.971 -2.779 -2.459 1.00 0.06 H new ATOM 0 HD21 LEU A 102 21.009 -4.472 -4.026 1.00 0.07 H new ATOM 0 HD22 LEU A 102 19.512 -5.123 -3.319 1.00 0.07 H new ATOM 0 HD23 LEU A 102 19.841 -5.336 -5.055 1.00 0.07 H new ATOM 1591 N ASP A 103 18.601 -0.684 -5.764 1.00 0.09 N ATOM 1592 CA ASP A 103 19.638 0.118 -6.359 1.00 0.11 C ATOM 1593 C ASP A 103 20.934 -0.274 -5.717 1.00 0.11 C ATOM 1594 O ASP A 103 21.291 0.252 -4.687 1.00 0.10 O ATOM 1595 CB ASP A 103 19.425 1.586 -6.059 1.00 0.13 C ATOM 1596 CG ASP A 103 19.838 2.490 -7.204 1.00 0.20 C ATOM 1597 OD1 ASP A 103 19.063 2.629 -8.173 1.00 0.46 O ATOM 1598 OD2 ASP A 103 20.941 3.072 -7.135 1.00 0.48 O1- ATOM 0 H ASP A 103 18.333 -0.381 -4.828 1.00 0.09 H new ATOM 0 HA ASP A 103 19.634 -0.039 -7.438 1.00 0.11 H new ATOM 0 HB2 ASP A 103 18.373 1.756 -5.831 1.00 0.13 H new ATOM 0 HB3 ASP A 103 19.992 1.855 -5.168 1.00 0.13 H new ATOM 1603 N THR A 104 21.630 -1.177 -6.330 1.00 0.12 N ATOM 1604 CA THR A 104 22.892 -1.684 -5.805 1.00 0.14 C ATOM 1605 C THR A 104 23.926 -0.595 -5.830 1.00 0.16 C ATOM 1606 O THR A 104 24.984 -0.671 -5.203 1.00 0.19 O ATOM 1607 CB THR A 104 23.370 -2.866 -6.632 1.00 0.16 C ATOM 1608 OG1 THR A 104 24.099 -2.417 -7.787 1.00 0.20 O ATOM 1609 CG2 THR A 104 22.162 -3.641 -7.076 1.00 0.16 C ATOM 0 H THR A 104 21.351 -1.597 -7.217 1.00 0.12 H new ATOM 0 HA THR A 104 22.739 -2.013 -4.777 1.00 0.14 H new ATOM 0 HB THR A 104 24.033 -3.488 -6.031 1.00 0.16 H new ATOM 0 HG1 THR A 104 24.400 -3.192 -8.306 1.00 0.20 H new ATOM 0 HG21 THR A 104 22.478 -4.497 -7.673 1.00 0.16 H new ATOM 0 HG22 THR A 104 21.613 -3.991 -6.202 1.00 0.16 H new ATOM 0 HG23 THR A 104 21.518 -2.998 -7.676 1.00 0.16 H new ATOM 1617 N ASN A 105 23.565 0.427 -6.558 1.00 0.16 N ATOM 1618 CA ASN A 105 24.395 1.588 -6.745 1.00 0.20 C ATOM 1619 C ASN A 105 24.208 2.534 -5.586 1.00 0.19 C ATOM 1620 O ASN A 105 24.850 3.581 -5.479 1.00 0.26 O ATOM 1621 CB ASN A 105 24.003 2.275 -8.032 1.00 0.26 C ATOM 1622 CG ASN A 105 25.155 3.004 -8.685 1.00 0.37 C ATOM 1623 OD1 ASN A 105 25.374 4.192 -8.450 1.00 0.70 O ATOM 1624 ND2 ASN A 105 25.901 2.296 -9.507 1.00 0.90 N ATOM 0 H ASN A 105 22.671 0.478 -7.046 1.00 0.16 H new ATOM 0 HA ASN A 105 25.442 1.288 -6.796 1.00 0.20 H new ATOM 0 HB2 ASN A 105 23.608 1.534 -8.727 1.00 0.26 H new ATOM 0 HB3 ASN A 105 23.200 2.983 -7.830 1.00 0.26 H new ATOM 0 HD21 ASN A 105 26.695 2.730 -9.977 1.00 0.90 H new ATOM 0 HD22 ASN A 105 25.685 1.313 -9.674 1.00 0.90 H new ATOM 1631 N ALA A 106 23.298 2.143 -4.730 1.00 0.14 N ATOM 1632 CA ALA A 106 22.964 2.927 -3.547 1.00 0.13 C ATOM 1633 C ALA A 106 24.072 2.876 -2.530 1.00 0.14 C ATOM 1634 O ALA A 106 25.084 2.193 -2.700 1.00 0.20 O ATOM 1635 CB ALA A 106 21.659 2.471 -2.929 1.00 0.10 C ATOM 0 H ALA A 106 22.765 1.278 -4.824 1.00 0.14 H new ATOM 0 HA ALA A 106 22.841 3.961 -3.870 1.00 0.13 H new ATOM 0 HB1 ALA A 106 21.441 3.077 -2.050 1.00 0.10 H new ATOM 0 HB2 ALA A 106 20.854 2.583 -3.655 1.00 0.10 H new ATOM 0 HB3 ALA A 106 21.741 1.424 -2.637 1.00 0.10 H new ATOM 1641 N LYS A 107 23.860 3.612 -1.476 1.00 0.13 N ATOM 1642 CA LYS A 107 24.891 3.876 -0.513 1.00 0.14 C ATOM 1643 C LYS A 107 24.383 3.738 0.886 1.00 0.12 C ATOM 1644 O LYS A 107 23.856 4.687 1.436 1.00 0.12 O ATOM 1645 CB LYS A 107 25.399 5.285 -0.705 1.00 0.17 C ATOM 1646 CG LYS A 107 26.538 5.377 -1.674 1.00 0.25 C ATOM 1647 CD LYS A 107 27.745 4.644 -1.117 1.00 0.80 C ATOM 1648 CE LYS A 107 28.195 5.251 0.205 1.00 1.20 C ATOM 1649 NZ LYS A 107 29.452 4.637 0.702 1.00 1.99 N1+ ATOM 0 H LYS A 107 22.963 4.048 -1.260 1.00 0.13 H new ATOM 0 HA LYS A 107 25.689 3.150 -0.665 1.00 0.14 H new ATOM 0 HB2 LYS A 107 24.581 5.914 -1.056 1.00 0.17 H new ATOM 0 HB3 LYS A 107 25.717 5.684 0.258 1.00 0.17 H new ATOM 0 HG2 LYS A 107 26.249 4.945 -2.632 1.00 0.25 H new ATOM 0 HG3 LYS A 107 26.788 6.422 -1.858 1.00 0.25 H new ATOM 0 HD2 LYS A 107 27.500 3.592 -0.973 1.00 0.80 H new ATOM 0 HD3 LYS A 107 28.563 4.685 -1.836 1.00 0.80 H new ATOM 0 HE2 LYS A 107 28.341 6.324 0.080 1.00 1.20 H new ATOM 0 HE3 LYS A 107 27.409 5.121 0.949 1.00 1.20 H new ATOM 0 HZ1 LYS A 107 29.722 5.080 1.604 1.00 1.99 H new ATOM 0 HZ2 LYS A 107 29.307 3.617 0.847 1.00 1.99 H new ATOM 0 HZ3 LYS A 107 30.209 4.783 0.004 1.00 1.99 H new ATOM 1663 N ALA A 108 24.558 2.577 1.468 1.00 0.11 N ATOM 1664 CA ALA A 108 24.082 2.355 2.815 1.00 0.10 C ATOM 1665 C ALA A 108 24.824 3.280 3.770 1.00 0.11 C ATOM 1666 O ALA A 108 25.980 3.042 4.117 1.00 0.13 O ATOM 1667 CB ALA A 108 24.234 0.894 3.197 1.00 0.10 C ATOM 0 H ALA A 108 25.022 1.777 1.037 1.00 0.11 H new ATOM 0 HA ALA A 108 23.019 2.589 2.876 1.00 0.10 H new ATOM 0 HB1 ALA A 108 23.871 0.744 4.214 1.00 0.10 H new ATOM 0 HB2 ALA A 108 23.655 0.276 2.510 1.00 0.10 H new ATOM 0 HB3 ALA A 108 25.285 0.611 3.142 1.00 0.10 H new ATOM 1673 N LYS A 109 24.145 4.368 4.122 1.00 0.11 N ATOM 1674 CA LYS A 109 24.664 5.414 4.986 1.00 0.13 C ATOM 1675 C LYS A 109 25.377 4.876 6.229 1.00 0.15 C ATOM 1676 O LYS A 109 25.183 3.732 6.642 1.00 0.14 O ATOM 1677 CB LYS A 109 23.506 6.298 5.433 1.00 0.14 C ATOM 1678 CG LYS A 109 23.150 7.346 4.408 1.00 0.15 C ATOM 1679 CD LYS A 109 22.073 8.289 4.903 1.00 0.17 C ATOM 1680 CE LYS A 109 20.714 7.628 4.863 1.00 0.16 C ATOM 1681 NZ LYS A 109 19.650 8.500 5.428 1.00 0.26 N1+ ATOM 0 H LYS A 109 23.193 4.548 3.803 1.00 0.11 H new ATOM 0 HA LYS A 109 25.402 5.971 4.408 1.00 0.13 H new ATOM 0 HB2 LYS A 109 22.633 5.676 5.630 1.00 0.14 H new ATOM 0 HB3 LYS A 109 23.767 6.787 6.372 1.00 0.14 H new ATOM 0 HG2 LYS A 109 24.042 7.918 4.151 1.00 0.15 H new ATOM 0 HG3 LYS A 109 22.811 6.858 3.494 1.00 0.15 H new ATOM 0 HD2 LYS A 109 22.299 8.602 5.922 1.00 0.17 H new ATOM 0 HD3 LYS A 109 22.062 9.189 4.288 1.00 0.17 H new ATOM 0 HE2 LYS A 109 20.465 7.375 3.833 1.00 0.16 H new ATOM 0 HE3 LYS A 109 20.750 6.693 5.421 1.00 0.16 H new ATOM 0 HZ1 LYS A 109 18.817 7.923 5.664 1.00 0.26 H new ATOM 0 HZ2 LYS A 109 20.003 8.966 6.288 1.00 0.26 H new ATOM 0 HZ3 LYS A 109 19.384 9.221 4.728 1.00 0.26 H new ATOM 1695 N SER A 110 26.162 5.746 6.854 1.00 0.19 N ATOM 1696 CA SER A 110 26.819 5.440 8.120 1.00 0.22 C ATOM 1697 C SER A 110 25.793 5.370 9.239 1.00 0.23 C ATOM 1698 O SER A 110 26.119 5.127 10.402 1.00 0.26 O ATOM 1699 CB SER A 110 27.857 6.512 8.436 1.00 0.27 C ATOM 1700 OG SER A 110 28.701 6.744 7.321 1.00 0.29 O ATOM 0 H SER A 110 26.361 6.681 6.499 1.00 0.19 H new ATOM 0 HA SER A 110 27.315 4.473 8.036 1.00 0.22 H new ATOM 0 HB2 SER A 110 27.355 7.438 8.716 1.00 0.27 H new ATOM 0 HB3 SER A 110 28.456 6.202 9.292 1.00 0.27 H new ATOM 0 HG SER A 110 29.357 7.436 7.546 1.00 0.29 H new ATOM 1706 N ASP A 111 24.555 5.584 8.857 1.00 0.21 N ATOM 1707 CA ASP A 111 23.451 5.652 9.772 1.00 0.23 C ATOM 1708 C ASP A 111 22.517 4.487 9.499 1.00 0.19 C ATOM 1709 O ASP A 111 21.686 4.134 10.336 1.00 0.21 O ATOM 1710 CB ASP A 111 22.740 6.989 9.585 1.00 0.28 C ATOM 1711 CG ASP A 111 21.603 7.213 10.560 1.00 0.77 C ATOM 1712 OD1 ASP A 111 20.431 7.079 10.153 1.00 1.51 O ATOM 1713 OD2 ASP A 111 21.880 7.491 11.747 1.00 0.70 O1- ATOM 0 H ASP A 111 24.287 5.718 7.882 1.00 0.21 H new ATOM 0 HA ASP A 111 23.794 5.585 10.804 1.00 0.23 H new ATOM 0 HB2 ASP A 111 23.465 7.795 9.694 1.00 0.28 H new ATOM 0 HB3 ASP A 111 22.352 7.045 8.568 1.00 0.28 H new ATOM 1718 N ALA A 112 22.672 3.899 8.303 1.00 0.14 N ATOM 1719 CA ALA A 112 21.940 2.705 7.916 1.00 0.11 C ATOM 1720 C ALA A 112 21.912 1.670 9.017 1.00 0.12 C ATOM 1721 O ALA A 112 22.939 1.165 9.480 1.00 0.15 O ATOM 1722 CB ALA A 112 22.522 2.090 6.657 1.00 0.10 C ATOM 0 H ALA A 112 23.309 4.244 7.585 1.00 0.14 H new ATOM 0 HA ALA A 112 20.915 3.022 7.721 1.00 0.11 H new ATOM 0 HB1 ALA A 112 21.954 1.198 6.392 1.00 0.10 H new ATOM 0 HB2 ALA A 112 22.468 2.811 5.841 1.00 0.10 H new ATOM 0 HB3 ALA A 112 23.563 1.818 6.832 1.00 0.10 H new ATOM 1728 N LYS A 113 20.706 1.398 9.415 1.00 0.11 N ATOM 1729 CA LYS A 113 20.382 0.445 10.436 1.00 0.13 C ATOM 1730 C LYS A 113 19.192 -0.368 9.973 1.00 0.12 C ATOM 1731 O LYS A 113 18.045 0.081 10.047 1.00 0.13 O ATOM 1732 CB LYS A 113 20.031 1.189 11.699 1.00 0.15 C ATOM 1733 CG LYS A 113 20.441 0.469 12.969 1.00 0.24 C ATOM 1734 CD LYS A 113 19.960 1.214 14.205 1.00 0.34 C ATOM 1735 CE LYS A 113 20.268 0.447 15.479 1.00 1.46 C ATOM 1736 NZ LYS A 113 19.772 1.158 16.687 1.00 2.22 N1+ ATOM 0 H LYS A 113 19.884 1.854 9.020 1.00 0.11 H new ATOM 0 HA LYS A 113 21.227 -0.217 10.628 1.00 0.13 H new ATOM 0 HB2 LYS A 113 20.509 2.168 11.677 1.00 0.15 H new ATOM 0 HB3 LYS A 113 18.955 1.360 11.721 1.00 0.15 H new ATOM 0 HG2 LYS A 113 20.029 -0.540 12.967 1.00 0.24 H new ATOM 0 HG3 LYS A 113 21.526 0.371 13.000 1.00 0.24 H new ATOM 0 HD2 LYS A 113 20.435 2.194 14.247 1.00 0.34 H new ATOM 0 HD3 LYS A 113 18.886 1.383 14.133 1.00 0.34 H new ATOM 0 HE2 LYS A 113 19.812 -0.542 15.427 1.00 1.46 H new ATOM 0 HE3 LYS A 113 21.345 0.298 15.562 1.00 1.46 H new ATOM 0 HZ1 LYS A 113 20.002 0.602 17.536 1.00 2.22 H new ATOM 0 HZ2 LYS A 113 20.226 2.092 16.751 1.00 2.22 H new ATOM 0 HZ3 LYS A 113 18.741 1.278 16.620 1.00 2.22 H new ATOM 1750 N PHE A 114 19.465 -1.551 9.493 1.00 0.11 N ATOM 1751 CA PHE A 114 18.465 -2.328 8.799 1.00 0.10 C ATOM 1752 C PHE A 114 17.646 -3.217 9.702 1.00 0.12 C ATOM 1753 O PHE A 114 18.054 -3.590 10.804 1.00 0.15 O ATOM 1754 CB PHE A 114 19.112 -3.152 7.719 1.00 0.08 C ATOM 1755 CG PHE A 114 19.586 -2.314 6.596 1.00 0.07 C ATOM 1756 CD1 PHE A 114 20.845 -1.755 6.633 1.00 0.07 C ATOM 1757 CD2 PHE A 114 18.778 -2.090 5.503 1.00 0.05 C ATOM 1758 CE1 PHE A 114 21.292 -0.982 5.601 1.00 0.07 C ATOM 1759 CE2 PHE A 114 19.219 -1.313 4.463 1.00 0.05 C ATOM 1760 CZ PHE A 114 20.455 -0.757 4.504 1.00 0.06 C ATOM 0 H PHE A 114 20.376 -2.003 9.569 1.00 0.11 H new ATOM 0 HA PHE A 114 17.769 -1.609 8.365 1.00 0.10 H new ATOM 0 HB2 PHE A 114 19.952 -3.706 8.139 1.00 0.08 H new ATOM 0 HB3 PHE A 114 18.399 -3.888 7.347 1.00 0.08 H new ATOM 0 HD1 PHE A 114 21.484 -1.930 7.486 1.00 0.07 H new ATOM 0 HD2 PHE A 114 17.792 -2.529 5.465 1.00 0.05 H new ATOM 0 HE1 PHE A 114 22.281 -0.549 5.631 1.00 0.07 H new ATOM 0 HE2 PHE A 114 18.580 -1.143 3.609 1.00 0.05 H new ATOM 0 HZ PHE A 114 20.794 -0.138 3.686 1.00 0.06 H new ATOM 1770 N THR A 115 16.476 -3.529 9.197 1.00 0.12 N ATOM 1771 CA THR A 115 15.538 -4.411 9.832 1.00 0.13 C ATOM 1772 C THR A 115 15.062 -5.420 8.818 1.00 0.13 C ATOM 1773 O THR A 115 14.831 -5.085 7.654 1.00 0.13 O ATOM 1774 CB THR A 115 14.352 -3.614 10.395 1.00 0.15 C ATOM 1775 OG1 THR A 115 14.084 -2.496 9.541 1.00 0.15 O ATOM 1776 CG2 THR A 115 14.643 -3.123 11.805 1.00 0.20 C ATOM 0 H THR A 115 16.145 -3.162 8.305 1.00 0.12 H new ATOM 0 HA THR A 115 16.020 -4.926 10.663 1.00 0.13 H new ATOM 0 HB THR A 115 13.482 -4.269 10.435 1.00 0.15 H new ATOM 0 HG1 THR A 115 13.906 -1.702 10.087 1.00 0.15 H new ATOM 0 HG21 THR A 115 13.787 -2.562 12.179 1.00 0.20 H new ATOM 0 HG22 THR A 115 14.830 -3.977 12.456 1.00 0.20 H new ATOM 0 HG23 THR A 115 15.521 -2.478 11.792 1.00 0.20 H new ATOM 1784 N ASP A 116 15.002 -6.662 9.247 1.00 0.16 N ATOM 1785 CA ASP A 116 14.422 -7.729 8.460 1.00 0.18 C ATOM 1786 C ASP A 116 12.943 -7.483 8.323 1.00 0.17 C ATOM 1787 O ASP A 116 12.101 -8.105 8.977 1.00 0.23 O ATOM 1788 CB ASP A 116 14.715 -9.070 9.125 1.00 0.24 C ATOM 1789 CG ASP A 116 13.929 -10.233 8.549 1.00 0.80 C ATOM 1790 OD1 ASP A 116 13.133 -10.845 9.288 1.00 1.36 O ATOM 1791 OD2 ASP A 116 14.081 -10.514 7.339 1.00 0.88 O1- ATOM 0 H ASP A 116 15.356 -6.962 10.156 1.00 0.16 H new ATOM 0 HA ASP A 116 14.859 -7.753 7.462 1.00 0.18 H new ATOM 0 HB2 ASP A 116 15.780 -9.284 9.033 1.00 0.24 H new ATOM 0 HB3 ASP A 116 14.497 -8.990 10.190 1.00 0.24 H new ATOM 1796 N ILE A 117 12.651 -6.512 7.502 1.00 0.14 N ATOM 1797 CA ILE A 117 11.308 -6.070 7.314 1.00 0.13 C ATOM 1798 C ILE A 117 10.539 -7.002 6.434 1.00 0.15 C ATOM 1799 O ILE A 117 10.867 -7.206 5.267 1.00 0.18 O ATOM 1800 CB ILE A 117 11.237 -4.657 6.750 1.00 0.12 C ATOM 1801 CG1 ILE A 117 11.798 -3.708 7.790 1.00 0.12 C ATOM 1802 CG2 ILE A 117 9.797 -4.302 6.392 1.00 0.12 C ATOM 1803 CD1 ILE A 117 11.491 -2.253 7.526 1.00 0.12 C ATOM 0 H ILE A 117 13.342 -6.008 6.947 1.00 0.14 H new ATOM 0 HA ILE A 117 10.852 -6.063 8.304 1.00 0.13 H new ATOM 0 HB ILE A 117 11.824 -4.580 5.835 1.00 0.12 H new ATOM 0 HG12 ILE A 117 11.400 -3.981 8.767 1.00 0.12 H new ATOM 0 HG13 ILE A 117 12.879 -3.837 7.839 1.00 0.12 H new ATOM 0 HG21 ILE A 117 9.761 -3.289 5.990 1.00 0.12 H new ATOM 0 HG22 ILE A 117 9.425 -5.003 5.645 1.00 0.12 H new ATOM 0 HG23 ILE A 117 9.175 -4.360 7.285 1.00 0.12 H new ATOM 0 HD11 ILE A 117 11.927 -1.640 8.315 1.00 0.12 H new ATOM 0 HD12 ILE A 117 11.913 -1.961 6.564 1.00 0.12 H new ATOM 0 HD13 ILE A 117 10.411 -2.107 7.508 1.00 0.12 H new ATOM 1815 N LYS A 118 9.548 -7.608 7.028 1.00 0.14 N ATOM 1816 CA LYS A 118 8.584 -8.351 6.272 1.00 0.16 C ATOM 1817 C LYS A 118 7.288 -7.624 6.210 1.00 0.14 C ATOM 1818 O LYS A 118 6.487 -7.606 7.148 1.00 0.22 O ATOM 1819 CB LYS A 118 8.393 -9.734 6.829 1.00 0.23 C ATOM 1820 CG LYS A 118 9.700 -10.448 6.898 1.00 0.30 C ATOM 1821 CD LYS A 118 10.237 -10.804 5.522 1.00 0.38 C ATOM 1822 CE LYS A 118 11.536 -11.581 5.619 1.00 1.10 C ATOM 1823 NZ LYS A 118 12.190 -11.730 4.296 1.00 1.87 N1+ ATOM 0 H LYS A 118 9.389 -7.600 8.035 1.00 0.14 H new ATOM 0 HA LYS A 118 8.970 -8.454 5.258 1.00 0.16 H new ATOM 0 HB2 LYS A 118 7.950 -9.675 7.823 1.00 0.23 H new ATOM 0 HB3 LYS A 118 7.698 -10.293 6.203 1.00 0.23 H new ATOM 0 HG2 LYS A 118 10.426 -9.823 7.418 1.00 0.30 H new ATOM 0 HG3 LYS A 118 9.584 -11.358 7.487 1.00 0.30 H new ATOM 0 HD2 LYS A 118 9.497 -11.395 4.983 1.00 0.38 H new ATOM 0 HD3 LYS A 118 10.398 -9.893 4.946 1.00 0.38 H new ATOM 0 HE2 LYS A 118 12.214 -11.072 6.304 1.00 1.10 H new ATOM 0 HE3 LYS A 118 11.339 -12.567 6.040 1.00 1.10 H new ATOM 0 HZ1 LYS A 118 13.029 -12.338 4.390 1.00 1.87 H new ATOM 0 HZ2 LYS A 118 11.523 -12.162 3.626 1.00 1.87 H new ATOM 0 HZ3 LYS A 118 12.478 -10.795 3.944 1.00 1.87 H new ATOM 1837 N THR A 119 7.112 -7.033 5.077 1.00 0.10 N ATOM 1838 CA THR A 119 5.907 -6.343 4.731 1.00 0.09 C ATOM 1839 C THR A 119 4.811 -7.346 4.519 1.00 0.12 C ATOM 1840 O THR A 119 3.623 -7.020 4.542 1.00 0.16 O ATOM 1841 CB THR A 119 6.135 -5.599 3.428 1.00 0.07 C ATOM 1842 OG1 THR A 119 6.399 -6.532 2.378 1.00 0.08 O ATOM 1843 CG2 THR A 119 7.312 -4.697 3.573 1.00 0.06 C ATOM 0 H THR A 119 7.820 -7.014 4.343 1.00 0.10 H new ATOM 0 HA THR A 119 5.632 -5.650 5.526 1.00 0.09 H new ATOM 0 HB THR A 119 5.244 -5.018 3.189 1.00 0.07 H new ATOM 0 HG1 THR A 119 7.312 -6.876 2.468 1.00 0.08 H new ATOM 0 HG21 THR A 119 7.477 -4.162 2.638 1.00 0.06 H new ATOM 0 HG22 THR A 119 7.125 -3.981 4.373 1.00 0.06 H new ATOM 0 HG23 THR A 119 8.196 -5.288 3.814 1.00 0.06 H new ATOM 1851 N GLY A 120 5.235 -8.580 4.315 1.00 0.13 N ATOM 1852 CA GLY A 120 4.319 -9.577 3.867 1.00 0.14 C ATOM 1853 C GLY A 120 4.410 -9.756 2.369 1.00 0.13 C ATOM 1854 O GLY A 120 3.999 -10.780 1.825 1.00 0.18 O ATOM 0 H GLY A 120 6.194 -8.899 4.453 1.00 0.13 H new ATOM 0 HA2 GLY A 120 4.533 -10.523 4.364 1.00 0.14 H new ATOM 0 HA3 GLY A 120 3.303 -9.294 4.143 1.00 0.14 H new ATOM 1858 N ASN A 121 4.958 -8.745 1.701 1.00 0.10 N ATOM 1859 CA ASN A 121 5.265 -8.834 0.289 1.00 0.10 C ATOM 1860 C ASN A 121 6.643 -9.443 0.158 1.00 0.16 C ATOM 1861 O ASN A 121 7.628 -8.733 0.158 1.00 0.30 O ATOM 1862 CB ASN A 121 5.268 -7.437 -0.343 1.00 0.11 C ATOM 1863 CG ASN A 121 5.477 -7.455 -1.845 1.00 0.16 C ATOM 1864 OD1 ASN A 121 5.917 -8.445 -2.426 1.00 0.45 O ATOM 1865 ND2 ASN A 121 5.222 -6.326 -2.478 1.00 0.13 N ATOM 0 H ASN A 121 5.198 -7.849 2.126 1.00 0.10 H new ATOM 0 HA ASN A 121 4.517 -9.442 -0.219 1.00 0.10 H new ATOM 0 HB2 ASN A 121 4.321 -6.944 -0.121 1.00 0.11 H new ATOM 0 HB3 ASN A 121 6.054 -6.839 0.118 1.00 0.11 H new ATOM 0 HD21 ASN A 121 5.390 -6.255 -3.482 1.00 0.13 H new ATOM 0 HD22 ASN A 121 4.857 -5.524 -1.964 1.00 0.13 H new ATOM 1872 N THR A 122 6.690 -10.762 0.060 1.00 0.15 N ATOM 1873 CA THR A 122 7.940 -11.503 -0.001 1.00 0.16 C ATOM 1874 C THR A 122 8.897 -10.951 -1.022 1.00 0.12 C ATOM 1875 O THR A 122 10.016 -10.636 -0.705 1.00 0.11 O ATOM 1876 CB THR A 122 7.668 -12.957 -0.336 1.00 0.20 C ATOM 1877 OG1 THR A 122 6.789 -13.537 0.641 1.00 0.26 O ATOM 1878 CG2 THR A 122 8.961 -13.740 -0.415 1.00 0.19 C ATOM 0 H THR A 122 5.858 -11.351 0.020 1.00 0.15 H new ATOM 0 HA THR A 122 8.401 -11.409 0.982 1.00 0.16 H new ATOM 0 HB THR A 122 7.183 -13.000 -1.311 1.00 0.20 H new ATOM 0 HG1 THR A 122 6.620 -14.475 0.413 1.00 0.26 H new ATOM 0 HG21 THR A 122 8.742 -14.780 -0.656 1.00 0.19 H new ATOM 0 HG22 THR A 122 9.598 -13.314 -1.190 1.00 0.19 H new ATOM 0 HG23 THR A 122 9.475 -13.691 0.545 1.00 0.19 H new ATOM 1886 N GLU A 123 8.438 -10.853 -2.232 1.00 0.14 N ATOM 1887 CA GLU A 123 9.212 -10.369 -3.341 1.00 0.14 C ATOM 1888 C GLU A 123 9.808 -9.029 -3.027 1.00 0.11 C ATOM 1889 O GLU A 123 10.957 -8.755 -3.345 1.00 0.15 O ATOM 1890 CB GLU A 123 8.275 -10.268 -4.520 1.00 0.21 C ATOM 1891 CG GLU A 123 7.361 -11.478 -4.645 1.00 0.30 C ATOM 1892 CD GLU A 123 6.126 -11.452 -3.752 1.00 1.16 C ATOM 1893 OE1 GLU A 123 6.155 -12.026 -2.654 1.00 1.66 O ATOM 1894 OE2 GLU A 123 5.126 -10.819 -4.137 1.00 1.46 O1- ATOM 0 H GLU A 123 7.485 -11.115 -2.486 1.00 0.14 H new ATOM 0 HA GLU A 123 10.039 -11.045 -3.558 1.00 0.14 H new ATOM 0 HB2 GLU A 123 7.669 -9.368 -4.422 1.00 0.21 H new ATOM 0 HB3 GLU A 123 8.858 -10.161 -5.435 1.00 0.21 H new ATOM 0 HG2 GLU A 123 7.038 -11.564 -5.682 1.00 0.30 H new ATOM 0 HG3 GLU A 123 7.937 -12.374 -4.415 1.00 0.30 H new ATOM 1901 N LEU A 124 9.027 -8.231 -2.358 1.00 0.09 N ATOM 1902 CA LEU A 124 9.474 -6.950 -1.896 1.00 0.07 C ATOM 1903 C LEU A 124 10.432 -7.138 -0.756 1.00 0.08 C ATOM 1904 O LEU A 124 11.456 -6.498 -0.699 1.00 0.08 O ATOM 1905 CB LEU A 124 8.308 -6.147 -1.408 1.00 0.07 C ATOM 1906 CG LEU A 124 8.692 -5.033 -0.477 1.00 0.05 C ATOM 1907 CD1 LEU A 124 9.416 -3.976 -1.246 1.00 0.04 C ATOM 1908 CD2 LEU A 124 7.480 -4.488 0.202 1.00 0.05 C ATOM 0 H LEU A 124 8.061 -8.451 -2.117 1.00 0.09 H new ATOM 0 HA LEU A 124 9.962 -6.429 -2.720 1.00 0.07 H new ATOM 0 HB2 LEU A 124 7.782 -5.727 -2.266 1.00 0.07 H new ATOM 0 HB3 LEU A 124 7.609 -6.810 -0.899 1.00 0.07 H new ATOM 0 HG LEU A 124 9.358 -5.411 0.299 1.00 0.05 H new ATOM 0 HD11 LEU A 124 9.697 -3.165 -0.574 1.00 0.04 H new ATOM 0 HD12 LEU A 124 10.313 -4.403 -1.695 1.00 0.04 H new ATOM 0 HD13 LEU A 124 8.767 -3.588 -2.031 1.00 0.04 H new ATOM 0 HD21 LEU A 124 7.771 -3.681 0.874 1.00 0.05 H new ATOM 0 HD22 LEU A 124 6.786 -4.105 -0.546 1.00 0.05 H new ATOM 0 HD23 LEU A 124 6.996 -5.280 0.774 1.00 0.05 H new ATOM 1920 N ASP A 125 10.071 -8.031 0.142 1.00 0.09 N ATOM 1921 CA ASP A 125 10.862 -8.346 1.304 1.00 0.12 C ATOM 1922 C ASP A 125 12.230 -8.812 0.856 1.00 0.12 C ATOM 1923 O ASP A 125 13.237 -8.587 1.525 1.00 0.19 O ATOM 1924 CB ASP A 125 10.148 -9.427 2.128 1.00 0.21 C ATOM 1925 CG ASP A 125 8.940 -8.902 2.895 1.00 0.97 C ATOM 1926 OD1 ASP A 125 8.112 -9.713 3.364 1.00 1.49 O ATOM 1927 OD2 ASP A 125 8.815 -7.666 3.040 1.00 1.21 O1- ATOM 0 H ASP A 125 9.204 -8.565 0.080 1.00 0.09 H new ATOM 0 HA ASP A 125 10.984 -7.464 1.933 1.00 0.12 H new ATOM 0 HB2 ASP A 125 9.827 -10.228 1.462 1.00 0.21 H new ATOM 0 HB3 ASP A 125 10.856 -9.863 2.833 1.00 0.21 H new ATOM 1932 N LYS A 126 12.244 -9.444 -0.307 1.00 0.10 N ATOM 1933 CA LYS A 126 13.463 -9.873 -0.942 1.00 0.10 C ATOM 1934 C LYS A 126 14.206 -8.726 -1.595 1.00 0.11 C ATOM 1935 O LYS A 126 15.412 -8.808 -1.795 1.00 0.17 O ATOM 1936 CB LYS A 126 13.132 -10.948 -1.973 1.00 0.11 C ATOM 1937 CG LYS A 126 12.277 -12.063 -1.412 1.00 0.13 C ATOM 1938 CD LYS A 126 12.231 -13.281 -2.325 1.00 0.18 C ATOM 1939 CE LYS A 126 13.610 -13.884 -2.549 1.00 0.62 C ATOM 1940 NZ LYS A 126 13.539 -15.149 -3.324 1.00 1.29 N1+ ATOM 0 H LYS A 126 11.401 -9.671 -0.834 1.00 0.10 H new ATOM 0 HA LYS A 126 14.123 -10.277 -0.175 1.00 0.10 H new ATOM 0 HB2 LYS A 126 12.614 -10.489 -2.815 1.00 0.11 H new ATOM 0 HB3 LYS A 126 14.059 -11.369 -2.361 1.00 0.11 H new ATOM 0 HG2 LYS A 126 12.665 -12.358 -0.437 1.00 0.13 H new ATOM 0 HG3 LYS A 126 11.264 -11.694 -1.253 1.00 0.13 H new ATOM 0 HD2 LYS A 126 11.573 -14.034 -1.891 1.00 0.18 H new ATOM 0 HD3 LYS A 126 11.800 -12.997 -3.285 1.00 0.18 H new ATOM 0 HE2 LYS A 126 14.238 -13.168 -3.079 1.00 0.62 H new ATOM 0 HE3 LYS A 126 14.085 -14.074 -1.586 1.00 0.62 H new ATOM 0 HZ1 LYS A 126 14.498 -15.529 -3.456 1.00 1.29 H new ATOM 0 HZ2 LYS A 126 12.960 -15.841 -2.807 1.00 1.29 H new ATOM 0 HZ3 LYS A 126 13.109 -14.964 -4.253 1.00 1.29 H new ATOM 1954 N VAL A 127 13.515 -7.652 -1.903 1.00 0.08 N ATOM 1955 CA VAL A 127 14.163 -6.515 -2.499 1.00 0.07 C ATOM 1956 C VAL A 127 14.543 -5.536 -1.406 1.00 0.06 C ATOM 1957 O VAL A 127 15.525 -4.806 -1.509 1.00 0.06 O ATOM 1958 CB VAL A 127 13.277 -5.814 -3.529 1.00 0.07 C ATOM 1959 CG1 VAL A 127 14.061 -4.714 -4.213 1.00 0.07 C ATOM 1960 CG2 VAL A 127 12.749 -6.803 -4.554 1.00 0.09 C ATOM 0 H VAL A 127 12.512 -7.546 -1.751 1.00 0.08 H new ATOM 0 HA VAL A 127 15.049 -6.872 -3.024 1.00 0.07 H new ATOM 0 HB VAL A 127 12.422 -5.377 -3.013 1.00 0.07 H new ATOM 0 HG11 VAL A 127 13.426 -4.217 -4.946 1.00 0.07 H new ATOM 0 HG12 VAL A 127 14.394 -3.989 -3.470 1.00 0.07 H new ATOM 0 HG13 VAL A 127 14.928 -5.143 -4.715 1.00 0.07 H new ATOM 0 HG21 VAL A 127 12.122 -6.279 -5.275 1.00 0.09 H new ATOM 0 HG22 VAL A 127 13.586 -7.271 -5.073 1.00 0.09 H new ATOM 0 HG23 VAL A 127 12.160 -7.570 -4.050 1.00 0.09 H new ATOM 1970 N LEU A 128 13.756 -5.559 -0.346 1.00 0.06 N ATOM 1971 CA LEU A 128 14.068 -4.835 0.866 1.00 0.05 C ATOM 1972 C LEU A 128 15.430 -5.293 1.297 1.00 0.06 C ATOM 1973 O LEU A 128 16.346 -4.525 1.567 1.00 0.06 O ATOM 1974 CB LEU A 128 13.088 -5.212 1.960 1.00 0.06 C ATOM 1975 CG LEU A 128 11.642 -4.901 1.661 1.00 0.06 C ATOM 1976 CD1 LEU A 128 10.783 -5.169 2.881 1.00 0.07 C ATOM 1977 CD2 LEU A 128 11.496 -3.465 1.205 1.00 0.06 C ATOM 0 H LEU A 128 12.881 -6.082 -0.304 1.00 0.06 H new ATOM 0 HA LEU A 128 14.021 -3.760 0.692 1.00 0.05 H new ATOM 0 HB2 LEU A 128 13.180 -6.280 2.156 1.00 0.06 H new ATOM 0 HB3 LEU A 128 13.373 -4.694 2.876 1.00 0.06 H new ATOM 0 HG LEU A 128 11.303 -5.551 0.855 1.00 0.06 H new ATOM 0 HD11 LEU A 128 9.742 -4.940 2.651 1.00 0.07 H new ATOM 0 HD12 LEU A 128 10.870 -6.218 3.164 1.00 0.07 H new ATOM 0 HD13 LEU A 128 11.118 -4.542 3.707 1.00 0.07 H new ATOM 0 HD21 LEU A 128 10.448 -3.255 0.993 1.00 0.06 H new ATOM 0 HD22 LEU A 128 11.848 -2.796 1.990 1.00 0.06 H new ATOM 0 HD23 LEU A 128 12.087 -3.308 0.303 1.00 0.06 H new ATOM 1989 N ASP A 129 15.505 -6.607 1.281 1.00 0.06 N ATOM 1990 CA ASP A 129 16.676 -7.380 1.647 1.00 0.07 C ATOM 1991 C ASP A 129 17.857 -7.019 0.801 1.00 0.07 C ATOM 1992 O ASP A 129 18.974 -6.859 1.273 1.00 0.07 O ATOM 1993 CB ASP A 129 16.363 -8.815 1.338 1.00 0.10 C ATOM 1994 CG ASP A 129 16.874 -9.783 2.384 1.00 0.17 C ATOM 1995 OD1 ASP A 129 17.828 -10.536 2.087 1.00 0.37 O ATOM 1996 OD2 ASP A 129 16.336 -9.792 3.508 1.00 0.35 O1- ATOM 0 H ASP A 129 14.718 -7.192 1.001 1.00 0.06 H new ATOM 0 HA ASP A 129 16.909 -7.194 2.695 1.00 0.07 H new ATOM 0 HB2 ASP A 129 15.283 -8.931 1.244 1.00 0.10 H new ATOM 0 HB3 ASP A 129 16.797 -9.074 0.372 1.00 0.10 H new ATOM 2001 N LYS A 130 17.560 -6.971 -0.471 1.00 0.07 N ATOM 2002 CA LYS A 130 18.482 -6.615 -1.513 1.00 0.07 C ATOM 2003 C LYS A 130 19.246 -5.390 -1.127 1.00 0.06 C ATOM 2004 O LYS A 130 20.463 -5.325 -1.252 1.00 0.07 O ATOM 2005 CB LYS A 130 17.623 -6.379 -2.728 1.00 0.08 C ATOM 2006 CG LYS A 130 17.731 -7.428 -3.808 1.00 0.12 C ATOM 2007 CD LYS A 130 18.025 -8.782 -3.218 1.00 0.15 C ATOM 2008 CE LYS A 130 17.757 -9.913 -4.199 1.00 1.00 C ATOM 2009 NZ LYS A 130 18.554 -9.780 -5.448 1.00 1.66 N1+ ATOM 0 H LYS A 130 16.628 -7.189 -0.822 1.00 0.07 H new ATOM 0 HA LYS A 130 19.226 -7.389 -1.701 1.00 0.07 H new ATOM 0 HB2 LYS A 130 16.582 -6.314 -2.410 1.00 0.08 H new ATOM 0 HB3 LYS A 130 17.886 -5.412 -3.156 1.00 0.08 H new ATOM 0 HG2 LYS A 130 16.801 -7.469 -4.375 1.00 0.12 H new ATOM 0 HG3 LYS A 130 18.520 -7.154 -4.509 1.00 0.12 H new ATOM 0 HD2 LYS A 130 19.067 -8.819 -2.901 1.00 0.15 H new ATOM 0 HD3 LYS A 130 17.416 -8.927 -2.326 1.00 0.15 H new ATOM 0 HE2 LYS A 130 17.989 -10.866 -3.723 1.00 1.00 H new ATOM 0 HE3 LYS A 130 16.696 -9.931 -4.448 1.00 1.00 H new ATOM 0 HZ1 LYS A 130 18.428 -10.631 -6.032 1.00 1.66 H new ATOM 0 HZ2 LYS A 130 18.232 -8.945 -5.978 1.00 1.66 H new ATOM 0 HZ3 LYS A 130 19.560 -9.671 -5.208 1.00 1.66 H new ATOM 2023 N ALA A 131 18.520 -4.457 -0.592 1.00 0.06 N ATOM 2024 CA ALA A 131 19.096 -3.210 -0.159 1.00 0.05 C ATOM 2025 C ALA A 131 19.956 -3.439 1.053 1.00 0.05 C ATOM 2026 O ALA A 131 21.100 -3.022 1.111 1.00 0.05 O ATOM 2027 CB ALA A 131 18.012 -2.235 0.176 1.00 0.04 C ATOM 0 H ALA A 131 17.514 -4.533 -0.441 1.00 0.06 H new ATOM 0 HA ALA A 131 19.707 -2.805 -0.966 1.00 0.05 H new ATOM 0 HB1 ALA A 131 18.456 -1.295 0.503 1.00 0.04 H new ATOM 0 HB2 ALA A 131 17.396 -2.058 -0.706 1.00 0.04 H new ATOM 0 HB3 ALA A 131 17.392 -2.640 0.976 1.00 0.04 H new ATOM 2033 N ILE A 132 19.390 -4.113 2.022 1.00 0.05 N ATOM 2034 CA ILE A 132 20.107 -4.488 3.218 1.00 0.06 C ATOM 2035 C ILE A 132 21.376 -5.237 2.884 1.00 0.08 C ATOM 2036 O ILE A 132 22.321 -5.288 3.672 1.00 0.09 O ATOM 2037 CB ILE A 132 19.237 -5.385 4.084 1.00 0.07 C ATOM 2038 CG1 ILE A 132 17.816 -4.839 4.030 1.00 0.06 C ATOM 2039 CG2 ILE A 132 19.768 -5.453 5.510 1.00 0.08 C ATOM 2040 CD1 ILE A 132 16.897 -5.263 5.152 1.00 0.07 C ATOM 0 H ILE A 132 18.417 -4.419 2.005 1.00 0.05 H new ATOM 0 HA ILE A 132 20.361 -3.571 3.750 1.00 0.06 H new ATOM 0 HB ILE A 132 19.251 -6.408 3.709 1.00 0.07 H new ATOM 0 HG12 ILE A 132 17.867 -3.750 4.021 1.00 0.06 H new ATOM 0 HG13 ILE A 132 17.367 -5.144 3.085 1.00 0.06 H new ATOM 0 HG21 ILE A 132 19.126 -6.101 6.107 1.00 0.08 H new ATOM 0 HG22 ILE A 132 20.782 -5.854 5.502 1.00 0.08 H new ATOM 0 HG23 ILE A 132 19.776 -4.453 5.943 1.00 0.08 H new ATOM 0 HD11 ILE A 132 15.915 -4.813 5.007 1.00 0.07 H new ATOM 0 HD12 ILE A 132 16.802 -6.349 5.154 1.00 0.07 H new ATOM 0 HD13 ILE A 132 17.310 -4.933 6.105 1.00 0.07 H new ATOM 2052 N SER A 133 21.393 -5.808 1.702 1.00 0.08 N ATOM 2053 CA SER A 133 22.527 -6.568 1.266 1.00 0.10 C ATOM 2054 C SER A 133 23.616 -5.621 0.753 1.00 0.08 C ATOM 2055 O SER A 133 24.784 -5.988 0.620 1.00 0.11 O ATOM 2056 CB SER A 133 22.082 -7.586 0.223 1.00 0.13 C ATOM 2057 OG SER A 133 23.155 -8.034 -0.591 1.00 1.33 O ATOM 0 H SER A 133 20.629 -5.757 1.028 1.00 0.08 H new ATOM 0 HA SER A 133 22.959 -7.126 2.096 1.00 0.10 H new ATOM 0 HB2 SER A 133 21.629 -8.441 0.725 1.00 0.13 H new ATOM 0 HB3 SER A 133 21.312 -7.142 -0.408 1.00 0.13 H new ATOM 0 HG SER A 133 22.821 -8.686 -1.243 1.00 1.33 H new ATOM 2063 N LEU A 134 23.202 -4.391 0.481 1.00 0.08 N ATOM 2064 CA LEU A 134 24.107 -3.289 0.202 1.00 0.08 C ATOM 2065 C LEU A 134 24.605 -2.714 1.520 1.00 0.08 C ATOM 2066 O LEU A 134 25.692 -2.136 1.596 1.00 0.10 O ATOM 2067 CB LEU A 134 23.388 -2.188 -0.563 1.00 0.07 C ATOM 2068 CG LEU A 134 23.185 -2.346 -2.062 1.00 0.08 C ATOM 2069 CD1 LEU A 134 22.562 -3.668 -2.431 1.00 0.08 C ATOM 2070 CD2 LEU A 134 22.327 -1.198 -2.531 1.00 0.08 C ATOM 0 H LEU A 134 22.217 -4.129 0.448 1.00 0.08 H new ATOM 0 HA LEU A 134 24.938 -3.660 -0.398 1.00 0.08 H new ATOM 0 HB2 LEU A 134 22.405 -2.059 -0.109 1.00 0.07 H new ATOM 0 HB3 LEU A 134 23.938 -1.261 -0.401 1.00 0.07 H new ATOM 0 HG LEU A 134 24.157 -2.332 -2.554 1.00 0.08 H new ATOM 0 HD11 LEU A 134 22.441 -3.724 -3.513 1.00 0.08 H new ATOM 0 HD12 LEU A 134 23.207 -4.480 -2.095 1.00 0.08 H new ATOM 0 HD13 LEU A 134 21.587 -3.757 -1.952 1.00 0.08 H new ATOM 0 HD21 LEU A 134 22.162 -1.282 -3.605 1.00 0.08 H new ATOM 0 HD22 LEU A 134 21.368 -1.225 -2.014 1.00 0.08 H new ATOM 0 HD23 LEU A 134 22.830 -0.256 -2.314 1.00 0.08 H new ATOM 2082 N GLY A 135 23.777 -2.857 2.553 1.00 0.09 N ATOM 2083 CA GLY A 135 24.132 -2.375 3.871 1.00 0.12 C ATOM 2084 C GLY A 135 25.048 -3.326 4.609 1.00 0.27 C ATOM 2085 O GLY A 135 24.956 -3.402 5.851 1.00 1.05 O ATOM 2086 OXT GLY A 135 25.873 -3.998 3.950 1.00 1.19 O ATOM 0 H GLY A 135 22.861 -3.302 2.496 1.00 0.09 H new ATOM 0 HA2 GLY A 135 24.619 -1.404 3.780 1.00 0.12 H new ATOM 0 HA3 GLY A 135 23.224 -2.223 4.455 1.00 0.12 H new