USER MOD reduce.3.24.130724 H: found=0, std=0, add=872, rem=0, adj=39 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 38 ASN : amide:sc= -1.85! C(o=-0.91!,f=-7.1!) USER MOD Set 1.2: A 42 THR OG1 : rot 180:sc= 0.939 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= -0.65 USER MOD Set 2.3: A 77 SER OG : rot -6:sc= 1.1 USER MOD Set 2.4: A 81 GLN :FLIP amide:sc= -0.674 F(o=-0.98,f=-0.22) USER MOD Single : A 29 ASN : amide:sc= -3.48! C(o=-3.5!,f=-5.6!) USER MOD Single : A 30 THR OG1 : rot 99:sc= 1.19 USER MOD Single : A 37 THR OG1 : rot 180:sc=-0.00839 USER MOD Single : A 39 SER OG : rot 180:sc= 0.0156 USER MOD Single : A 40 ASN : amide:sc=-0.00366 K(o=-0.0037,f=-0.99) USER MOD Single : A 41 LYS NZ :NH3+ -164:sc= -0.247 (180deg=-0.97) USER MOD Single : A 45 LYS NZ :NH3+ -167:sc= 1.11 (180deg=0.955) USER MOD Single : A 46 ASN : amide:sc= -5.54! C(o=-5.5!,f=-13!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN :FLIP amide:sc= -0.0152 F(o=-0.99,f=-0.015) USER MOD Single : A 51 LYS NZ :NH3+ -140:sc= -0.012 (180deg=-0.606) USER MOD Single : A 53 SER OG : rot 180:sc= 0.0419 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.0038) USER MOD Single : A 56 LYS NZ :NH3+ 147:sc= 1.25 (180deg=1.02) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 174:sc= -1.04 (180deg=-1.1) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS :FLIP no HE2:sc= -8.56! C(o=-10!,f=-8.6!) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ -176:sc= 1.26 (180deg=1.09) USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ -141:sc= -0.122 (180deg=-0.311) USER MOD Single : A 75 TYR OH : rot 165:sc= -1.51 USER MOD Single : A 80 THR OG1 : rot 105:sc= 1.15 USER MOD Single : A 83 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0184) USER MOD Single : A 86 GLN :FLIP amide:sc= -1.14 F(o=-2.1!,f=-1.1) USER MOD Single : A 89 ASN : amide:sc= -7.42! C(o=-7.4!,f=-13!) USER MOD Single : A 91 GLN : amide:sc= 0.329 K(o=0.33,f=-10!) USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 104 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 ASN :FLIP amide:sc= 0.518 F(o=0,f=0.52) USER MOD Single : A 107 LYS NZ :NH3+ -147:sc= -0.398 (180deg=-2.68!) USER MOD Single : A 109 LYS NZ :NH3+ -166:sc= 0.523 (180deg=0.411) USER MOD Single : A 110 SER OG : rot 180:sc= 0 USER MOD Single : A 113 LYS NZ :NH3+ -168:sc=-0.00447 (180deg=-0.162) USER MOD Single : A 115 THR OG1 : rot 180:sc= 0 USER MOD Single : A 118 LYS NZ :NH3+ 165:sc= -0.039 (180deg=-0.275) USER MOD Single : A 119 THR OG1 : rot -72:sc= -0.0123! USER MOD Single : A 121 ASN : amide:sc= -3.76! C(o=-3.8!,f=-7.6!) USER MOD Single : A 122 THR OG1 : rot 180:sc=0.000808 USER MOD Single : A 126 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 130 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0209) USER MOD Single : A 133 SER OG : rot 74:sc= 0.79 USER MOD ----------------------------------------------------------------- ATOM 353 N VAL A 25 -12.781 4.128 -3.230 1.00 0.22 N ATOM 354 CA VAL A 25 -12.164 2.839 -3.427 1.00 0.20 C ATOM 355 C VAL A 25 -11.285 2.782 -4.657 1.00 0.22 C ATOM 356 O VAL A 25 -10.125 2.400 -4.572 1.00 0.23 O ATOM 357 CB VAL A 25 -13.228 1.729 -3.519 1.00 0.30 C ATOM 358 CG1 VAL A 25 -12.613 0.404 -3.931 1.00 1.01 C ATOM 359 CG2 VAL A 25 -13.958 1.585 -2.208 1.00 0.85 C ATOM 0 HA VAL A 25 -11.528 2.679 -2.556 1.00 0.20 H new ATOM 0 HB VAL A 25 -13.943 2.019 -4.289 1.00 0.30 H new ATOM 0 HG11 VAL A 25 -13.391 -0.357 -3.986 1.00 1.01 H new ATOM 0 HG12 VAL A 25 -12.140 0.510 -4.907 1.00 1.01 H new ATOM 0 HG13 VAL A 25 -11.865 0.106 -3.196 1.00 1.01 H new ATOM 0 HG21 VAL A 25 -14.706 0.796 -2.293 1.00 0.85 H new ATOM 0 HG22 VAL A 25 -13.247 1.329 -1.422 1.00 0.85 H new ATOM 0 HG23 VAL A 25 -14.450 2.526 -1.960 1.00 0.85 H new ATOM 369 N ASP A 26 -11.851 3.130 -5.794 1.00 0.25 N ATOM 370 CA ASP A 26 -11.155 3.007 -7.068 1.00 0.27 C ATOM 371 C ASP A 26 -9.828 3.750 -7.046 1.00 0.23 C ATOM 372 O ASP A 26 -8.802 3.170 -7.351 1.00 0.22 O ATOM 373 CB ASP A 26 -12.011 3.511 -8.229 1.00 0.32 C ATOM 374 CG ASP A 26 -11.289 3.397 -9.560 1.00 0.39 C ATOM 375 OD1 ASP A 26 -11.290 2.294 -10.145 1.00 0.51 O ATOM 376 OD2 ASP A 26 -10.717 4.405 -10.024 1.00 0.46 O1- ATOM 0 H ASP A 26 -12.797 3.503 -5.867 1.00 0.25 H new ATOM 0 HA ASP A 26 -10.960 1.945 -7.220 1.00 0.27 H new ATOM 0 HB2 ASP A 26 -12.939 2.940 -8.270 1.00 0.32 H new ATOM 0 HB3 ASP A 26 -12.284 4.551 -8.053 1.00 0.32 H new ATOM 381 N ASP A 27 -9.852 5.019 -6.650 1.00 0.22 N ATOM 382 CA ASP A 27 -8.635 5.829 -6.583 1.00 0.21 C ATOM 383 C ASP A 27 -7.709 5.270 -5.546 1.00 0.16 C ATOM 384 O ASP A 27 -6.496 5.258 -5.736 1.00 0.16 O ATOM 385 CB ASP A 27 -8.912 7.286 -6.218 1.00 0.24 C ATOM 386 CG ASP A 27 -9.347 8.132 -7.394 1.00 0.29 C ATOM 387 OD1 ASP A 27 -10.560 8.182 -7.688 1.00 0.42 O ATOM 388 OD2 ASP A 27 -8.474 8.765 -8.025 1.00 0.45 O1- ATOM 0 H ASP A 27 -10.700 5.511 -6.370 1.00 0.22 H new ATOM 0 HA ASP A 27 -8.191 5.798 -7.578 1.00 0.21 H new ATOM 0 HB2 ASP A 27 -9.686 7.319 -5.451 1.00 0.24 H new ATOM 0 HB3 ASP A 27 -8.012 7.720 -5.782 1.00 0.24 H new ATOM 393 N PHE A 28 -8.289 4.815 -4.444 1.00 0.13 N ATOM 394 CA PHE A 28 -7.516 4.172 -3.412 1.00 0.10 C ATOM 395 C PHE A 28 -6.744 3.059 -4.045 1.00 0.10 C ATOM 396 O PHE A 28 -5.531 3.101 -4.145 1.00 0.09 O ATOM 397 CB PHE A 28 -8.391 3.577 -2.308 1.00 0.09 C ATOM 398 CG PHE A 28 -7.601 2.735 -1.365 1.00 0.08 C ATOM 399 CD1 PHE A 28 -6.900 3.325 -0.342 1.00 0.08 C ATOM 400 CD2 PHE A 28 -7.524 1.364 -1.523 1.00 0.08 C ATOM 401 CE1 PHE A 28 -6.134 2.573 0.507 1.00 0.11 C ATOM 402 CE2 PHE A 28 -6.760 0.608 -0.677 1.00 0.10 C ATOM 403 CZ PHE A 28 -6.058 1.205 0.337 1.00 0.08 C ATOM 0 H PHE A 28 -9.288 4.883 -4.250 1.00 0.13 H new ATOM 0 HA PHE A 28 -6.870 4.922 -2.956 1.00 0.10 H new ATOM 0 HB2 PHE A 28 -8.877 4.382 -1.756 1.00 0.09 H new ATOM 0 HB3 PHE A 28 -9.182 2.976 -2.756 1.00 0.09 H new ATOM 0 HD1 PHE A 28 -6.954 4.395 -0.206 1.00 0.08 H new ATOM 0 HD2 PHE A 28 -8.072 0.886 -2.321 1.00 0.08 H new ATOM 0 HE1 PHE A 28 -5.590 3.049 1.309 1.00 0.11 H new ATOM 0 HE2 PHE A 28 -6.710 -0.463 -0.809 1.00 0.10 H new ATOM 0 HZ PHE A 28 -5.448 0.609 1.000 1.00 0.08 H new ATOM 413 N ASN A 29 -7.505 2.117 -4.542 1.00 0.12 N ATOM 414 CA ASN A 29 -6.987 0.890 -5.113 1.00 0.13 C ATOM 415 C ASN A 29 -6.095 1.168 -6.285 1.00 0.13 C ATOM 416 O ASN A 29 -5.173 0.423 -6.565 1.00 0.14 O ATOM 417 CB ASN A 29 -8.146 0.016 -5.560 1.00 0.19 C ATOM 418 CG ASN A 29 -8.645 -0.877 -4.456 1.00 0.23 C ATOM 419 OD1 ASN A 29 -8.212 -2.020 -4.321 1.00 0.30 O ATOM 420 ND2 ASN A 29 -9.536 -0.350 -3.644 1.00 0.23 N ATOM 0 H ASN A 29 -8.523 2.179 -4.564 1.00 0.12 H new ATOM 0 HA ASN A 29 -6.399 0.379 -4.350 1.00 0.13 H new ATOM 0 HB2 ASN A 29 -8.962 0.649 -5.910 1.00 0.19 H new ATOM 0 HB3 ASN A 29 -7.832 -0.596 -6.406 1.00 0.19 H new ATOM 0 HD21 ASN A 29 -9.898 -0.895 -2.861 1.00 0.23 H new ATOM 0 HD22 ASN A 29 -9.865 0.603 -3.797 1.00 0.23 H new ATOM 427 N THR A 30 -6.361 2.256 -6.948 1.00 0.13 N ATOM 428 CA THR A 30 -5.651 2.587 -8.138 1.00 0.14 C ATOM 429 C THR A 30 -4.306 3.186 -7.816 1.00 0.12 C ATOM 430 O THR A 30 -3.290 2.796 -8.385 1.00 0.12 O ATOM 431 CB THR A 30 -6.455 3.563 -8.982 1.00 0.17 C ATOM 432 OG1 THR A 30 -7.560 2.889 -9.600 1.00 0.20 O ATOM 433 CG2 THR A 30 -5.581 4.212 -10.025 1.00 0.17 C ATOM 0 H THR A 30 -7.074 2.933 -6.676 1.00 0.13 H new ATOM 0 HA THR A 30 -5.497 1.666 -8.701 1.00 0.14 H new ATOM 0 HB THR A 30 -6.843 4.346 -8.330 1.00 0.17 H new ATOM 0 HG1 THR A 30 -8.376 3.057 -9.084 1.00 0.20 H new ATOM 0 HG21 THR A 30 -6.176 4.907 -10.618 1.00 0.17 H new ATOM 0 HG22 THR A 30 -4.772 4.754 -9.536 1.00 0.17 H new ATOM 0 HG23 THR A 30 -5.162 3.445 -10.677 1.00 0.17 H new ATOM 441 N LEU A 31 -4.309 4.118 -6.883 1.00 0.12 N ATOM 442 CA LEU A 31 -3.100 4.774 -6.472 1.00 0.12 C ATOM 443 C LEU A 31 -2.279 3.759 -5.724 1.00 0.11 C ATOM 444 O LEU A 31 -1.068 3.729 -5.800 1.00 0.12 O ATOM 445 CB LEU A 31 -3.447 5.967 -5.590 1.00 0.14 C ATOM 446 CG LEU A 31 -2.295 6.933 -5.312 1.00 0.17 C ATOM 447 CD1 LEU A 31 -1.575 7.300 -6.601 1.00 0.40 C ATOM 448 CD2 LEU A 31 -2.823 8.181 -4.639 1.00 0.53 C ATOM 0 H LEU A 31 -5.148 4.435 -6.396 1.00 0.12 H new ATOM 0 HA LEU A 31 -2.534 5.150 -7.324 1.00 0.12 H new ATOM 0 HB2 LEU A 31 -4.259 6.522 -6.061 1.00 0.14 H new ATOM 0 HB3 LEU A 31 -3.825 5.596 -4.638 1.00 0.14 H new ATOM 0 HG LEU A 31 -1.582 6.441 -4.650 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -0.759 7.988 -6.379 1.00 0.40 H new ATOM 0 HD12 LEU A 31 -1.173 6.398 -7.063 1.00 0.40 H new ATOM 0 HD13 LEU A 31 -2.276 7.777 -7.286 1.00 0.40 H new ATOM 0 HD21 LEU A 31 -1.998 8.866 -4.443 1.00 0.53 H new ATOM 0 HD22 LEU A 31 -3.550 8.666 -5.290 1.00 0.53 H new ATOM 0 HD23 LEU A 31 -3.302 7.912 -3.698 1.00 0.53 H new ATOM 460 N TYR A 32 -3.007 2.890 -5.069 1.00 0.09 N ATOM 461 CA TYR A 32 -2.478 1.759 -4.340 1.00 0.07 C ATOM 462 C TYR A 32 -1.797 0.788 -5.280 1.00 0.08 C ATOM 463 O TYR A 32 -0.666 0.367 -5.051 1.00 0.08 O ATOM 464 CB TYR A 32 -3.665 1.115 -3.673 1.00 0.07 C ATOM 465 CG TYR A 32 -3.452 -0.259 -3.123 1.00 0.06 C ATOM 466 CD1 TYR A 32 -2.981 -0.452 -1.843 1.00 0.06 C ATOM 467 CD2 TYR A 32 -3.769 -1.366 -3.887 1.00 0.08 C ATOM 468 CE1 TYR A 32 -2.824 -1.717 -1.330 1.00 0.09 C ATOM 469 CE2 TYR A 32 -3.612 -2.637 -3.389 1.00 0.10 C ATOM 470 CZ TYR A 32 -3.139 -2.811 -2.107 1.00 0.08 C ATOM 471 OH TYR A 32 -2.985 -4.079 -1.599 1.00 0.15 O ATOM 0 H TYR A 32 -4.024 2.951 -5.026 1.00 0.09 H new ATOM 0 HA TYR A 32 -1.727 2.065 -3.612 1.00 0.07 H new ATOM 0 HB2 TYR A 32 -3.993 1.762 -2.859 1.00 0.07 H new ATOM 0 HB3 TYR A 32 -4.481 1.072 -4.394 1.00 0.07 H new ATOM 0 HD1 TYR A 32 -2.731 0.404 -1.233 1.00 0.06 H new ATOM 0 HD2 TYR A 32 -4.146 -1.230 -4.890 1.00 0.08 H new ATOM 0 HE1 TYR A 32 -2.456 -1.853 -0.324 1.00 0.09 H new ATOM 0 HE2 TYR A 32 -3.858 -3.494 -3.999 1.00 0.10 H new ATOM 0 HH TYR A 32 -3.252 -4.737 -2.274 1.00 0.15 H new ATOM 481 N ASP A 33 -2.498 0.466 -6.357 1.00 0.10 N ATOM 482 CA ASP A 33 -1.985 -0.419 -7.386 1.00 0.11 C ATOM 483 C ASP A 33 -0.808 0.238 -8.043 1.00 0.09 C ATOM 484 O ASP A 33 0.076 -0.402 -8.603 1.00 0.11 O ATOM 485 CB ASP A 33 -3.046 -0.685 -8.449 1.00 0.16 C ATOM 486 CG ASP A 33 -3.691 -2.051 -8.300 1.00 0.31 C ATOM 487 OD1 ASP A 33 -4.542 -2.216 -7.400 1.00 0.42 O ATOM 488 OD2 ASP A 33 -3.368 -2.964 -9.089 1.00 0.52 O1- ATOM 0 H ASP A 33 -3.440 0.813 -6.540 1.00 0.10 H new ATOM 0 HA ASP A 33 -1.699 -1.364 -6.925 1.00 0.11 H new ATOM 0 HB2 ASP A 33 -3.816 0.085 -8.390 1.00 0.16 H new ATOM 0 HB3 ASP A 33 -2.593 -0.607 -9.437 1.00 0.16 H new ATOM 493 N ALA A 34 -0.838 1.543 -7.950 1.00 0.08 N ATOM 494 CA ALA A 34 0.137 2.400 -8.564 1.00 0.09 C ATOM 495 C ALA A 34 1.452 2.371 -7.814 1.00 0.08 C ATOM 496 O ALA A 34 2.518 2.511 -8.415 1.00 0.09 O ATOM 497 CB ALA A 34 -0.404 3.797 -8.585 1.00 0.10 C ATOM 0 H ALA A 34 -1.558 2.048 -7.433 1.00 0.08 H new ATOM 0 HA ALA A 34 0.328 2.047 -9.577 1.00 0.09 H new ATOM 0 HB1 ALA A 34 0.324 4.462 -9.049 1.00 0.10 H new ATOM 0 HB2 ALA A 34 -1.332 3.819 -9.157 1.00 0.10 H new ATOM 0 HB3 ALA A 34 -0.599 4.127 -7.565 1.00 0.10 H new ATOM 503 N PHE A 35 1.373 2.190 -6.490 1.00 0.06 N ATOM 504 CA PHE A 35 2.565 2.079 -5.661 1.00 0.06 C ATOM 505 C PHE A 35 3.334 0.874 -6.077 1.00 0.06 C ATOM 506 O PHE A 35 4.500 0.734 -5.782 1.00 0.08 O ATOM 507 CB PHE A 35 2.215 1.884 -4.207 1.00 0.05 C ATOM 508 CG PHE A 35 1.792 3.112 -3.507 1.00 0.05 C ATOM 509 CD1 PHE A 35 2.645 3.756 -2.639 1.00 0.05 C ATOM 510 CD2 PHE A 35 0.540 3.613 -3.713 1.00 0.06 C ATOM 511 CE1 PHE A 35 2.241 4.893 -1.989 1.00 0.06 C ATOM 512 CE2 PHE A 35 0.122 4.750 -3.076 1.00 0.06 C ATOM 513 CZ PHE A 35 0.977 5.396 -2.211 1.00 0.06 C ATOM 0 H PHE A 35 0.495 2.118 -5.977 1.00 0.06 H new ATOM 0 HA PHE A 35 3.135 3.000 -5.784 1.00 0.06 H new ATOM 0 HB2 PHE A 35 1.415 1.147 -4.135 1.00 0.05 H new ATOM 0 HB3 PHE A 35 3.080 1.467 -3.691 1.00 0.05 H new ATOM 0 HD1 PHE A 35 3.637 3.363 -2.470 1.00 0.05 H new ATOM 0 HD2 PHE A 35 -0.132 3.105 -4.389 1.00 0.06 H new ATOM 0 HE1 PHE A 35 2.911 5.393 -1.305 1.00 0.06 H new ATOM 0 HE2 PHE A 35 -0.871 5.138 -3.250 1.00 0.06 H new ATOM 0 HZ PHE A 35 0.657 6.296 -1.707 1.00 0.06 H new ATOM 523 N TYR A 36 2.639 -0.016 -6.717 1.00 0.06 N ATOM 524 CA TYR A 36 3.234 -1.209 -7.216 1.00 0.06 C ATOM 525 C TYR A 36 3.601 -1.016 -8.655 1.00 0.08 C ATOM 526 O TYR A 36 2.799 -0.583 -9.479 1.00 0.11 O ATOM 527 CB TYR A 36 2.289 -2.380 -7.077 1.00 0.07 C ATOM 528 CG TYR A 36 1.859 -2.665 -5.669 1.00 0.06 C ATOM 529 CD1 TYR A 36 2.735 -3.231 -4.759 1.00 0.07 C ATOM 530 CD2 TYR A 36 0.585 -2.338 -5.243 1.00 0.07 C ATOM 531 CE1 TYR A 36 2.358 -3.463 -3.457 1.00 0.09 C ATOM 532 CE2 TYR A 36 0.193 -2.569 -3.940 1.00 0.08 C ATOM 533 CZ TYR A 36 1.042 -3.252 -3.088 1.00 0.07 C ATOM 534 OH TYR A 36 0.715 -3.348 -1.744 1.00 0.11 O ATOM 0 H TYR A 36 1.640 0.069 -6.906 1.00 0.06 H new ATOM 0 HA TYR A 36 4.130 -1.425 -6.634 1.00 0.06 H new ATOM 0 HB2 TYR A 36 1.403 -2.190 -7.683 1.00 0.07 H new ATOM 0 HB3 TYR A 36 2.770 -3.269 -7.484 1.00 0.07 H new ATOM 0 HD1 TYR A 36 3.733 -3.495 -5.077 1.00 0.07 H new ATOM 0 HD2 TYR A 36 -0.113 -1.896 -5.939 1.00 0.07 H new ATOM 0 HE1 TYR A 36 3.081 -3.806 -2.731 1.00 0.09 H new ATOM 0 HE2 TYR A 36 -0.767 -2.220 -3.589 1.00 0.08 H new ATOM 0 HH TYR A 36 -0.243 -3.175 -1.627 1.00 0.11 H new ATOM 544 N THR A 37 4.836 -1.318 -8.928 1.00 0.08 N ATOM 545 CA THR A 37 5.376 -1.197 -10.277 1.00 0.11 C ATOM 546 C THR A 37 4.675 -2.173 -11.213 1.00 0.14 C ATOM 547 O THR A 37 4.668 -1.999 -12.430 1.00 0.17 O ATOM 548 CB THR A 37 6.893 -1.472 -10.320 1.00 0.12 C ATOM 549 OG1 THR A 37 7.148 -2.879 -10.427 1.00 0.14 O ATOM 550 CG2 THR A 37 7.552 -0.963 -9.064 1.00 0.11 C ATOM 0 H THR A 37 5.505 -1.655 -8.236 1.00 0.08 H new ATOM 0 HA THR A 37 5.202 -0.170 -10.599 1.00 0.11 H new ATOM 0 HB THR A 37 7.301 -0.957 -11.190 1.00 0.12 H new ATOM 0 HG1 THR A 37 8.115 -3.035 -10.455 1.00 0.14 H new ATOM 0 HG21 THR A 37 8.622 -1.164 -9.108 1.00 0.11 H new ATOM 0 HG22 THR A 37 7.387 0.111 -8.976 1.00 0.11 H new ATOM 0 HG23 THR A 37 7.123 -1.468 -8.198 1.00 0.11 H new ATOM 558 N ASN A 38 4.098 -3.201 -10.616 1.00 0.15 N ATOM 559 CA ASN A 38 3.426 -4.256 -11.342 1.00 0.26 C ATOM 560 C ASN A 38 2.168 -4.639 -10.583 1.00 0.29 C ATOM 561 O ASN A 38 2.118 -4.513 -9.360 1.00 0.71 O ATOM 562 CB ASN A 38 4.361 -5.467 -11.489 1.00 0.38 C ATOM 563 CG ASN A 38 4.750 -6.102 -10.157 1.00 0.65 C ATOM 564 OD1 ASN A 38 4.756 -5.455 -9.108 1.00 1.52 O ATOM 565 ND2 ASN A 38 5.099 -7.374 -10.195 1.00 0.99 N ATOM 0 H ASN A 38 4.085 -3.325 -9.604 1.00 0.15 H new ATOM 0 HA ASN A 38 3.157 -3.913 -12.341 1.00 0.26 H new ATOM 0 HB2 ASN A 38 3.875 -6.218 -12.112 1.00 0.38 H new ATOM 0 HB3 ASN A 38 5.265 -5.156 -12.012 1.00 0.38 H new ATOM 0 HD21 ASN A 38 5.385 -7.850 -9.339 1.00 0.99 H new ATOM 0 HD22 ASN A 38 5.083 -7.881 -11.080 1.00 0.99 H new ATOM 572 N SER A 39 1.153 -5.102 -11.292 1.00 0.33 N ATOM 573 CA SER A 39 -0.107 -5.443 -10.653 1.00 0.28 C ATOM 574 C SER A 39 -0.003 -6.750 -9.879 1.00 0.22 C ATOM 575 O SER A 39 -0.966 -7.184 -9.248 1.00 0.24 O ATOM 576 CB SER A 39 -1.232 -5.517 -11.674 1.00 0.35 C ATOM 577 OG SER A 39 -0.831 -6.241 -12.826 1.00 0.36 O ATOM 0 H SER A 39 1.175 -5.250 -12.301 1.00 0.33 H new ATOM 0 HA SER A 39 -0.338 -4.650 -9.942 1.00 0.28 H new ATOM 0 HB2 SER A 39 -2.103 -5.995 -11.226 1.00 0.35 H new ATOM 0 HB3 SER A 39 -1.533 -4.510 -11.961 1.00 0.35 H new ATOM 0 HG SER A 39 -1.573 -6.275 -13.466 1.00 0.36 H new ATOM 583 N ASN A 40 1.165 -7.380 -9.932 1.00 0.20 N ATOM 584 CA ASN A 40 1.447 -8.512 -9.062 1.00 0.20 C ATOM 585 C ASN A 40 1.711 -8.008 -7.659 1.00 0.16 C ATOM 586 O ASN A 40 1.646 -8.757 -6.682 1.00 0.18 O ATOM 587 CB ASN A 40 2.635 -9.331 -9.551 1.00 0.26 C ATOM 588 CG ASN A 40 2.365 -10.029 -10.870 1.00 0.43 C ATOM 589 OD1 ASN A 40 1.224 -10.352 -11.195 1.00 1.09 O ATOM 590 ND2 ASN A 40 3.416 -10.282 -11.632 1.00 1.15 N ATOM 0 H ASN A 40 1.925 -7.128 -10.563 1.00 0.20 H new ATOM 0 HA ASN A 40 0.577 -9.168 -9.071 1.00 0.20 H new ATOM 0 HB2 ASN A 40 3.500 -8.677 -9.662 1.00 0.26 H new ATOM 0 HB3 ASN A 40 2.892 -10.075 -8.797 1.00 0.26 H new ATOM 0 HD21 ASN A 40 3.295 -10.761 -12.524 1.00 1.15 H new ATOM 0 HD22 ASN A 40 4.347 -9.998 -11.327 1.00 1.15 H new ATOM 597 N LYS A 41 1.991 -6.695 -7.592 1.00 0.13 N ATOM 598 CA LYS A 41 2.169 -5.977 -6.348 1.00 0.11 C ATOM 599 C LYS A 41 3.232 -6.632 -5.508 1.00 0.11 C ATOM 600 O LYS A 41 3.120 -6.770 -4.294 1.00 0.12 O ATOM 601 CB LYS A 41 0.824 -5.867 -5.677 1.00 0.11 C ATOM 602 CG LYS A 41 -0.210 -5.387 -6.665 1.00 0.13 C ATOM 603 CD LYS A 41 -1.598 -5.576 -6.147 1.00 0.17 C ATOM 604 CE LYS A 41 -2.267 -4.251 -5.973 1.00 0.20 C ATOM 605 NZ LYS A 41 -3.751 -4.372 -5.978 1.00 0.66 N1+ ATOM 0 H LYS A 41 2.099 -6.108 -8.419 1.00 0.13 H new ATOM 0 HA LYS A 41 2.534 -4.964 -6.518 1.00 0.11 H new ATOM 0 HB2 LYS A 41 0.530 -6.836 -5.273 1.00 0.11 H new ATOM 0 HB3 LYS A 41 0.884 -5.176 -4.836 1.00 0.11 H new ATOM 0 HG2 LYS A 41 -0.043 -4.332 -6.883 1.00 0.13 H new ATOM 0 HG3 LYS A 41 -0.095 -5.928 -7.604 1.00 0.13 H new ATOM 0 HD2 LYS A 41 -2.171 -6.193 -6.838 1.00 0.17 H new ATOM 0 HD3 LYS A 41 -1.570 -6.106 -5.195 1.00 0.17 H new ATOM 0 HE2 LYS A 41 -1.943 -3.801 -5.034 1.00 0.20 H new ATOM 0 HE3 LYS A 41 -1.955 -3.579 -6.773 1.00 0.20 H new ATOM 0 HZ1 LYS A 41 -4.175 -3.434 -6.128 1.00 0.66 H new ATOM 0 HZ2 LYS A 41 -4.045 -5.011 -6.744 1.00 0.66 H new ATOM 0 HZ3 LYS A 41 -4.071 -4.755 -5.066 1.00 0.66 H new ATOM 619 N THR A 42 4.280 -7.003 -6.214 1.00 0.11 N ATOM 620 CA THR A 42 5.438 -7.644 -5.645 1.00 0.12 C ATOM 621 C THR A 42 6.610 -6.680 -5.679 1.00 0.10 C ATOM 622 O THR A 42 7.711 -6.973 -5.210 1.00 0.13 O ATOM 623 CB THR A 42 5.759 -8.903 -6.451 1.00 0.16 C ATOM 624 OG1 THR A 42 5.938 -8.569 -7.835 1.00 0.18 O ATOM 625 CG2 THR A 42 4.618 -9.884 -6.313 1.00 0.21 C ATOM 0 H THR A 42 4.348 -6.862 -7.222 1.00 0.11 H new ATOM 0 HA THR A 42 5.243 -7.925 -4.610 1.00 0.12 H new ATOM 0 HB THR A 42 6.679 -9.349 -6.072 1.00 0.16 H new ATOM 0 HG1 THR A 42 6.144 -9.381 -8.343 1.00 0.18 H new ATOM 0 HG21 THR A 42 4.841 -10.784 -6.886 1.00 0.21 H new ATOM 0 HG22 THR A 42 4.488 -10.145 -5.263 1.00 0.21 H new ATOM 0 HG23 THR A 42 3.701 -9.431 -6.691 1.00 0.21 H new ATOM 633 N ALA A 43 6.329 -5.502 -6.213 1.00 0.09 N ATOM 634 CA ALA A 43 7.330 -4.485 -6.441 1.00 0.09 C ATOM 635 C ALA A 43 6.686 -3.120 -6.358 1.00 0.07 C ATOM 636 O ALA A 43 5.544 -2.946 -6.767 1.00 0.09 O ATOM 637 CB ALA A 43 7.972 -4.681 -7.793 1.00 0.10 C ATOM 0 H ALA A 43 5.390 -5.227 -6.501 1.00 0.09 H new ATOM 0 HA ALA A 43 8.105 -4.563 -5.678 1.00 0.09 H new ATOM 0 HB1 ALA A 43 8.724 -3.909 -7.954 1.00 0.10 H new ATOM 0 HB2 ALA A 43 8.445 -5.662 -7.832 1.00 0.10 H new ATOM 0 HB3 ALA A 43 7.211 -4.613 -8.570 1.00 0.10 H new ATOM 643 N LEU A 44 7.414 -2.165 -5.821 1.00 0.06 N ATOM 644 CA LEU A 44 6.864 -0.862 -5.542 1.00 0.06 C ATOM 645 C LEU A 44 7.591 0.290 -6.218 1.00 0.08 C ATOM 646 O LEU A 44 8.819 0.330 -6.296 1.00 0.09 O ATOM 647 CB LEU A 44 6.861 -0.672 -4.053 1.00 0.06 C ATOM 648 CG LEU A 44 5.833 -1.522 -3.350 1.00 0.04 C ATOM 649 CD1 LEU A 44 6.477 -2.420 -2.334 1.00 0.05 C ATOM 650 CD2 LEU A 44 4.873 -0.629 -2.671 1.00 0.05 C ATOM 0 H LEU A 44 8.396 -2.271 -5.568 1.00 0.06 H new ATOM 0 HA LEU A 44 5.857 -0.839 -5.958 1.00 0.06 H new ATOM 0 HB2 LEU A 44 7.850 -0.909 -3.661 1.00 0.06 H new ATOM 0 HB3 LEU A 44 6.672 0.377 -3.827 1.00 0.06 H new ATOM 0 HG LEU A 44 5.328 -2.148 -4.086 1.00 0.04 H new ATOM 0 HD11 LEU A 44 5.712 -3.021 -1.843 1.00 0.05 H new ATOM 0 HD12 LEU A 44 7.192 -3.077 -2.830 1.00 0.05 H new ATOM 0 HD13 LEU A 44 6.996 -1.815 -1.590 1.00 0.05 H new ATOM 0 HD21 LEU A 44 4.121 -1.227 -2.156 1.00 0.05 H new ATOM 0 HD22 LEU A 44 5.402 -0.010 -1.947 1.00 0.05 H new ATOM 0 HD23 LEU A 44 4.386 0.010 -3.408 1.00 0.05 H new ATOM 662 N LYS A 45 6.782 1.219 -6.698 1.00 0.10 N ATOM 663 CA LYS A 45 7.229 2.436 -7.309 1.00 0.12 C ATOM 664 C LYS A 45 7.444 3.463 -6.247 1.00 0.12 C ATOM 665 O LYS A 45 6.601 3.671 -5.380 1.00 0.14 O ATOM 666 CB LYS A 45 6.194 2.973 -8.280 1.00 0.15 C ATOM 667 CG LYS A 45 6.440 2.610 -9.724 1.00 0.26 C ATOM 668 CD LYS A 45 7.768 3.145 -10.230 1.00 1.23 C ATOM 669 CE LYS A 45 7.773 3.286 -11.746 1.00 1.55 C ATOM 670 NZ LYS A 45 7.422 2.016 -12.433 1.00 1.95 N1+ ATOM 0 H LYS A 45 5.766 1.134 -6.667 1.00 0.10 H new ATOM 0 HA LYS A 45 8.152 2.227 -7.850 1.00 0.12 H new ATOM 0 HB2 LYS A 45 5.212 2.600 -7.987 1.00 0.15 H new ATOM 0 HB3 LYS A 45 6.162 4.059 -8.192 1.00 0.15 H new ATOM 0 HG2 LYS A 45 6.422 1.526 -9.833 1.00 0.26 H new ATOM 0 HG3 LYS A 45 5.632 3.006 -10.339 1.00 0.26 H new ATOM 0 HD2 LYS A 45 7.969 4.114 -9.773 1.00 1.23 H new ATOM 0 HD3 LYS A 45 8.572 2.475 -9.923 1.00 1.23 H new ATOM 0 HE2 LYS A 45 7.066 4.062 -12.039 1.00 1.55 H new ATOM 0 HE3 LYS A 45 8.759 3.613 -12.075 1.00 1.55 H new ATOM 0 HZ1 LYS A 45 7.649 2.094 -13.445 1.00 1.95 H new ATOM 0 HZ2 LYS A 45 7.965 1.234 -12.015 1.00 1.95 H new ATOM 0 HZ3 LYS A 45 6.405 1.830 -12.320 1.00 1.95 H new ATOM 684 N ASN A 46 8.533 4.137 -6.369 1.00 0.15 N ATOM 685 CA ASN A 46 9.004 4.997 -5.299 1.00 0.15 C ATOM 686 C ASN A 46 8.388 6.386 -5.364 1.00 0.14 C ATOM 687 O ASN A 46 8.234 7.054 -4.341 1.00 0.17 O ATOM 688 CB ASN A 46 10.513 5.060 -5.312 1.00 0.22 C ATOM 689 CG ASN A 46 11.064 3.702 -5.086 1.00 0.62 C ATOM 690 OD1 ASN A 46 11.061 2.868 -5.982 1.00 1.78 O ATOM 691 ND2 ASN A 46 11.527 3.465 -3.886 1.00 0.54 N ATOM 0 H ASN A 46 9.129 4.121 -7.197 1.00 0.15 H new ATOM 0 HA ASN A 46 8.681 4.562 -4.353 1.00 0.15 H new ATOM 0 HB2 ASN A 46 10.863 5.453 -6.267 1.00 0.22 H new ATOM 0 HB3 ASN A 46 10.866 5.741 -4.538 1.00 0.22 H new ATOM 0 HD21 ASN A 46 11.910 2.547 -3.659 1.00 0.54 H new ATOM 0 HD22 ASN A 46 11.505 4.198 -3.177 1.00 0.54 H new ATOM 698 N SER A 47 8.023 6.814 -6.564 1.00 0.14 N ATOM 699 CA SER A 47 7.337 8.087 -6.745 1.00 0.16 C ATOM 700 C SER A 47 5.975 8.070 -6.049 1.00 0.13 C ATOM 701 O SER A 47 5.465 9.104 -5.615 1.00 0.17 O ATOM 702 CB SER A 47 7.163 8.377 -8.237 1.00 0.21 C ATOM 703 OG SER A 47 8.409 8.337 -8.912 1.00 1.32 O ATOM 0 H SER A 47 8.190 6.298 -7.428 1.00 0.14 H new ATOM 0 HA SER A 47 7.942 8.875 -6.296 1.00 0.16 H new ATOM 0 HB2 SER A 47 6.484 7.646 -8.676 1.00 0.21 H new ATOM 0 HB3 SER A 47 6.705 9.357 -8.369 1.00 0.21 H new ATOM 0 HG SER A 47 8.271 8.524 -9.864 1.00 1.32 H new ATOM 709 N GLN A 48 5.399 6.880 -5.925 1.00 0.10 N ATOM 710 CA GLN A 48 4.092 6.715 -5.327 1.00 0.10 C ATOM 711 C GLN A 48 4.134 6.931 -3.828 1.00 0.09 C ATOM 712 O GLN A 48 3.126 7.271 -3.232 1.00 0.10 O ATOM 713 CB GLN A 48 3.596 5.321 -5.633 1.00 0.13 C ATOM 714 CG GLN A 48 3.625 4.992 -7.115 1.00 0.15 C ATOM 715 CD GLN A 48 2.725 5.885 -7.943 1.00 0.27 C ATOM 716 OE1 GLN A 48 1.636 6.352 -7.353 1.00 0.82 O flip ATOM 717 NE2 GLN A 48 3.007 6.155 -9.109 1.00 0.49 N flip ATOM 0 H GLN A 48 5.828 6.009 -6.237 1.00 0.10 H new ATOM 0 HA GLN A 48 3.417 7.461 -5.745 1.00 0.10 H new ATOM 0 HB2 GLN A 48 4.208 4.597 -5.094 1.00 0.13 H new ATOM 0 HB3 GLN A 48 2.576 5.215 -5.263 1.00 0.13 H new ATOM 0 HG2 GLN A 48 4.648 5.080 -7.480 1.00 0.15 H new ATOM 0 HG3 GLN A 48 3.325 3.954 -7.256 1.00 0.15 H new ATOM 0 HE21 GLN A 48 3.856 5.776 -9.529 1.00 0.49 H new ATOM 0 HE22 GLN A 48 2.392 6.758 -9.656 1.00 0.49 H new ATOM 726 N PHE A 49 5.305 6.762 -3.233 1.00 0.09 N ATOM 727 CA PHE A 49 5.454 6.842 -1.784 1.00 0.09 C ATOM 728 C PHE A 49 4.957 8.178 -1.240 1.00 0.11 C ATOM 729 O PHE A 49 4.532 8.275 -0.092 1.00 0.13 O ATOM 730 CB PHE A 49 6.906 6.659 -1.369 1.00 0.09 C ATOM 731 CG PHE A 49 7.487 5.303 -1.636 1.00 0.08 C ATOM 732 CD1 PHE A 49 8.711 4.915 -1.122 1.00 0.10 C ATOM 733 CD2 PHE A 49 6.793 4.421 -2.427 1.00 0.09 C ATOM 734 CE1 PHE A 49 9.224 3.659 -1.407 1.00 0.13 C ATOM 735 CE2 PHE A 49 7.290 3.179 -2.712 1.00 0.11 C ATOM 736 CZ PHE A 49 8.615 2.804 -2.051 1.00 0.07 C ATOM 0 H PHE A 49 6.172 6.567 -3.733 1.00 0.09 H new ATOM 0 HA PHE A 49 4.849 6.037 -1.366 1.00 0.09 H new ATOM 0 HB2 PHE A 49 7.511 7.403 -1.888 1.00 0.09 H new ATOM 0 HB3 PHE A 49 6.990 6.868 -0.302 1.00 0.09 H new ATOM 0 HD1 PHE A 49 9.270 5.594 -0.495 1.00 0.10 H new ATOM 0 HD2 PHE A 49 5.836 4.714 -2.832 1.00 0.09 H new ATOM 0 HE1 PHE A 49 10.212 3.417 -1.044 1.00 0.13 H new ATOM 0 HE2 PHE A 49 6.772 2.498 -3.371 1.00 0.11 H new ATOM 0 HZ PHE A 49 9.012 1.804 -2.147 1.00 0.07 H new ATOM 746 N ASP A 50 5.006 9.201 -2.081 1.00 0.11 N ATOM 747 CA ASP A 50 4.557 10.534 -1.701 1.00 0.15 C ATOM 748 C ASP A 50 3.055 10.527 -1.492 1.00 0.15 C ATOM 749 O ASP A 50 2.501 11.295 -0.709 1.00 0.20 O ATOM 750 CB ASP A 50 4.919 11.526 -2.800 1.00 0.19 C ATOM 751 CG ASP A 50 4.487 12.941 -2.475 1.00 0.29 C ATOM 752 OD1 ASP A 50 3.527 13.434 -3.104 1.00 0.41 O ATOM 753 OD2 ASP A 50 5.099 13.566 -1.584 1.00 0.36 O1- ATOM 0 H ASP A 50 5.354 9.133 -3.037 1.00 0.11 H new ATOM 0 HA ASP A 50 5.046 10.829 -0.773 1.00 0.15 H new ATOM 0 HB2 ASP A 50 5.997 11.507 -2.960 1.00 0.19 H new ATOM 0 HB3 ASP A 50 4.452 11.213 -3.734 1.00 0.19 H new ATOM 758 N LYS A 51 2.419 9.616 -2.198 1.00 0.11 N ATOM 759 CA LYS A 51 0.979 9.459 -2.180 1.00 0.11 C ATOM 760 C LYS A 51 0.580 8.431 -1.159 1.00 0.10 C ATOM 761 O LYS A 51 -0.552 8.005 -1.137 1.00 0.11 O ATOM 762 CB LYS A 51 0.511 8.975 -3.527 1.00 0.13 C ATOM 763 CG LYS A 51 1.424 9.389 -4.635 1.00 0.14 C ATOM 764 CD LYS A 51 0.739 10.316 -5.582 1.00 0.49 C ATOM 765 CE LYS A 51 1.728 10.929 -6.546 1.00 0.45 C ATOM 766 NZ LYS A 51 2.605 11.941 -5.889 1.00 1.47 N1+ ATOM 0 H LYS A 51 2.895 8.953 -2.810 1.00 0.11 H new ATOM 0 HA LYS A 51 0.531 10.422 -1.936 1.00 0.11 H new ATOM 0 HB2 LYS A 51 0.434 7.888 -3.512 1.00 0.13 H new ATOM 0 HB3 LYS A 51 -0.489 9.363 -3.721 1.00 0.13 H new ATOM 0 HG2 LYS A 51 2.306 9.876 -4.220 1.00 0.14 H new ATOM 0 HG3 LYS A 51 1.771 8.507 -5.173 1.00 0.14 H new ATOM 0 HD2 LYS A 51 -0.028 9.775 -6.136 1.00 0.49 H new ATOM 0 HD3 LYS A 51 0.233 11.104 -5.024 1.00 0.49 H new ATOM 0 HE2 LYS A 51 2.346 10.142 -6.979 1.00 0.45 H new ATOM 0 HE3 LYS A 51 1.188 11.398 -7.368 1.00 0.45 H new ATOM 0 HZ1 LYS A 51 2.743 12.749 -6.529 1.00 1.47 H new ATOM 0 HZ2 LYS A 51 2.158 12.269 -5.009 1.00 1.47 H new ATOM 0 HZ3 LYS A 51 3.527 11.512 -5.670 1.00 1.47 H new ATOM 780 N LEU A 52 1.520 7.967 -0.369 1.00 0.09 N ATOM 781 CA LEU A 52 1.194 7.016 0.675 1.00 0.08 C ATOM 782 C LEU A 52 0.282 7.659 1.711 1.00 0.09 C ATOM 783 O LEU A 52 -0.655 7.034 2.204 1.00 0.09 O ATOM 784 CB LEU A 52 2.455 6.484 1.328 1.00 0.08 C ATOM 785 CG LEU A 52 2.339 5.097 1.923 1.00 0.08 C ATOM 786 CD1 LEU A 52 2.456 5.184 3.413 1.00 0.07 C ATOM 787 CD2 LEU A 52 1.045 4.406 1.508 1.00 0.08 C ATOM 0 H LEU A 52 2.505 8.226 -0.425 1.00 0.09 H new ATOM 0 HA LEU A 52 0.666 6.176 0.224 1.00 0.08 H new ATOM 0 HB2 LEU A 52 3.254 6.478 0.586 1.00 0.08 H new ATOM 0 HB3 LEU A 52 2.756 7.175 2.115 1.00 0.08 H new ATOM 0 HG LEU A 52 3.154 4.485 1.536 1.00 0.08 H new ATOM 0 HD11 LEU A 52 2.373 4.186 3.843 1.00 0.07 H new ATOM 0 HD12 LEU A 52 3.422 5.614 3.678 1.00 0.07 H new ATOM 0 HD13 LEU A 52 1.658 5.816 3.804 1.00 0.07 H new ATOM 0 HD21 LEU A 52 1.002 3.414 1.957 1.00 0.08 H new ATOM 0 HD22 LEU A 52 0.193 4.995 1.848 1.00 0.08 H new ATOM 0 HD23 LEU A 52 1.013 4.315 0.422 1.00 0.08 H new ATOM 799 N SER A 53 0.542 8.916 2.018 1.00 0.10 N ATOM 800 CA SER A 53 -0.349 9.683 2.865 1.00 0.11 C ATOM 801 C SER A 53 -1.655 9.941 2.123 1.00 0.11 C ATOM 802 O SER A 53 -2.707 10.141 2.725 1.00 0.13 O ATOM 803 CB SER A 53 0.328 10.991 3.268 1.00 0.14 C ATOM 804 OG SER A 53 0.987 11.579 2.155 1.00 1.25 O ATOM 0 H SER A 53 1.363 9.427 1.693 1.00 0.10 H new ATOM 0 HA SER A 53 -0.575 9.124 3.773 1.00 0.11 H new ATOM 0 HB2 SER A 53 -0.414 11.683 3.665 1.00 0.14 H new ATOM 0 HB3 SER A 53 1.047 10.803 4.065 1.00 0.14 H new ATOM 0 HG SER A 53 1.413 12.417 2.432 1.00 1.25 H new ATOM 810 N GLN A 54 -1.572 9.897 0.803 1.00 0.10 N ATOM 811 CA GLN A 54 -2.723 10.023 -0.052 1.00 0.11 C ATOM 812 C GLN A 54 -3.500 8.711 -0.092 1.00 0.09 C ATOM 813 O GLN A 54 -4.716 8.697 -0.131 1.00 0.10 O ATOM 814 CB GLN A 54 -2.279 10.396 -1.441 1.00 0.12 C ATOM 815 CG GLN A 54 -3.424 10.612 -2.391 1.00 0.17 C ATOM 816 CD GLN A 54 -3.492 12.024 -2.919 1.00 0.69 C ATOM 817 OE1 GLN A 54 -4.073 12.909 -2.293 1.00 1.24 O ATOM 818 NE2 GLN A 54 -2.941 12.230 -4.095 1.00 0.70 N ATOM 0 H GLN A 54 -0.694 9.772 0.299 1.00 0.10 H new ATOM 0 HA GLN A 54 -3.375 10.802 0.343 1.00 0.11 H new ATOM 0 HB2 GLN A 54 -1.680 11.305 -1.392 1.00 0.12 H new ATOM 0 HB3 GLN A 54 -1.634 9.610 -1.833 1.00 0.12 H new ATOM 0 HG2 GLN A 54 -3.330 9.921 -3.228 1.00 0.17 H new ATOM 0 HG3 GLN A 54 -4.359 10.374 -1.885 1.00 0.17 H new ATOM 0 HE21 GLN A 54 -2.469 11.466 -4.578 1.00 0.70 H new ATOM 0 HE22 GLN A 54 -2.985 13.154 -4.524 1.00 0.70 H new ATOM 827 N LEU A 55 -2.768 7.614 -0.088 1.00 0.08 N ATOM 828 CA LEU A 55 -3.320 6.285 -0.023 1.00 0.07 C ATOM 829 C LEU A 55 -3.977 6.107 1.324 1.00 0.07 C ATOM 830 O LEU A 55 -4.932 5.355 1.482 1.00 0.08 O ATOM 831 CB LEU A 55 -2.183 5.291 -0.230 1.00 0.06 C ATOM 832 CG LEU A 55 -2.490 4.097 -1.122 1.00 0.06 C ATOM 833 CD1 LEU A 55 -3.000 2.935 -0.295 1.00 0.06 C ATOM 834 CD2 LEU A 55 -3.499 4.471 -2.199 1.00 0.10 C ATOM 0 H LEU A 55 -1.749 7.628 -0.131 1.00 0.08 H new ATOM 0 HA LEU A 55 -4.072 6.120 -0.794 1.00 0.07 H new ATOM 0 HB2 LEU A 55 -1.333 5.826 -0.654 1.00 0.06 H new ATOM 0 HB3 LEU A 55 -1.871 4.919 0.746 1.00 0.06 H new ATOM 0 HG LEU A 55 -1.566 3.792 -1.614 1.00 0.06 H new ATOM 0 HD11 LEU A 55 -3.215 2.090 -0.949 1.00 0.06 H new ATOM 0 HD12 LEU A 55 -2.242 2.647 0.434 1.00 0.06 H new ATOM 0 HD13 LEU A 55 -3.911 3.231 0.226 1.00 0.06 H new ATOM 0 HD21 LEU A 55 -3.703 3.602 -2.824 1.00 0.10 H new ATOM 0 HD22 LEU A 55 -4.424 4.806 -1.730 1.00 0.10 H new ATOM 0 HD23 LEU A 55 -3.093 5.274 -2.815 1.00 0.10 H new ATOM 846 N LYS A 56 -3.467 6.854 2.289 1.00 0.07 N ATOM 847 CA LYS A 56 -4.069 6.905 3.601 1.00 0.08 C ATOM 848 C LYS A 56 -5.271 7.811 3.544 1.00 0.09 C ATOM 849 O LYS A 56 -6.230 7.640 4.267 1.00 0.12 O ATOM 850 CB LYS A 56 -3.080 7.427 4.637 1.00 0.10 C ATOM 851 CG LYS A 56 -3.554 7.255 6.072 1.00 0.11 C ATOM 852 CD LYS A 56 -4.602 6.161 6.180 1.00 0.11 C ATOM 853 CE LYS A 56 -4.992 5.897 7.618 1.00 0.20 C ATOM 854 NZ LYS A 56 -5.620 7.091 8.245 1.00 0.82 N1+ ATOM 0 H LYS A 56 -2.634 7.434 2.183 1.00 0.07 H new ATOM 0 HA LYS A 56 -4.365 5.898 3.896 1.00 0.08 H new ATOM 0 HB2 LYS A 56 -2.129 6.909 4.513 1.00 0.10 H new ATOM 0 HB3 LYS A 56 -2.894 8.484 4.449 1.00 0.10 H new ATOM 0 HG2 LYS A 56 -2.705 7.012 6.711 1.00 0.11 H new ATOM 0 HG3 LYS A 56 -3.968 8.195 6.436 1.00 0.11 H new ATOM 0 HD2 LYS A 56 -5.486 6.447 5.610 1.00 0.11 H new ATOM 0 HD3 LYS A 56 -4.218 5.244 5.733 1.00 0.11 H new ATOM 0 HE2 LYS A 56 -5.686 5.057 7.659 1.00 0.20 H new ATOM 0 HE3 LYS A 56 -4.109 5.609 8.188 1.00 0.20 H new ATOM 0 HZ1 LYS A 56 -6.337 6.785 8.933 1.00 0.82 H new ATOM 0 HZ2 LYS A 56 -4.891 7.652 8.731 1.00 0.82 H new ATOM 0 HZ3 LYS A 56 -6.071 7.672 7.510 1.00 0.82 H new ATOM 868 N THR A 57 -5.191 8.764 2.658 1.00 0.09 N ATOM 869 CA THR A 57 -6.248 9.705 2.428 1.00 0.10 C ATOM 870 C THR A 57 -7.413 9.018 1.737 1.00 0.09 C ATOM 871 O THR A 57 -8.571 9.294 2.018 1.00 0.11 O ATOM 872 CB THR A 57 -5.709 10.865 1.580 1.00 0.11 C ATOM 873 OG1 THR A 57 -5.594 12.064 2.352 1.00 0.14 O ATOM 874 CG2 THR A 57 -6.543 11.098 0.347 1.00 0.12 C ATOM 0 H THR A 57 -4.374 8.910 2.065 1.00 0.09 H new ATOM 0 HA THR A 57 -6.608 10.101 3.378 1.00 0.10 H new ATOM 0 HB THR A 57 -4.711 10.578 1.249 1.00 0.11 H new ATOM 0 HG1 THR A 57 -5.247 12.785 1.786 1.00 0.14 H new ATOM 0 HG21 THR A 57 -6.125 11.928 -0.223 1.00 0.12 H new ATOM 0 HG22 THR A 57 -6.542 10.198 -0.268 1.00 0.12 H new ATOM 0 HG23 THR A 57 -7.566 11.337 0.639 1.00 0.12 H new ATOM 882 N LEU A 58 -7.083 8.130 0.823 1.00 0.09 N ATOM 883 CA LEU A 58 -8.051 7.344 0.119 1.00 0.09 C ATOM 884 C LEU A 58 -8.607 6.268 1.016 1.00 0.09 C ATOM 885 O LEU A 58 -9.793 6.006 1.010 1.00 0.12 O ATOM 886 CB LEU A 58 -7.358 6.779 -1.091 1.00 0.11 C ATOM 887 CG LEU A 58 -6.853 7.856 -2.029 1.00 0.11 C ATOM 888 CD1 LEU A 58 -5.655 7.358 -2.804 1.00 0.13 C ATOM 889 CD2 LEU A 58 -7.976 8.312 -2.942 1.00 0.16 C ATOM 0 H LEU A 58 -6.119 7.938 0.551 1.00 0.09 H new ATOM 0 HA LEU A 58 -8.904 7.945 -0.195 1.00 0.09 H new ATOM 0 HB2 LEU A 58 -6.520 6.160 -0.769 1.00 0.11 H new ATOM 0 HB3 LEU A 58 -8.047 6.128 -1.629 1.00 0.11 H new ATOM 0 HG LEU A 58 -6.525 8.720 -1.451 1.00 0.11 H new ATOM 0 HD11 LEU A 58 -5.303 8.143 -3.474 1.00 0.13 H new ATOM 0 HD12 LEU A 58 -4.859 7.089 -2.110 1.00 0.13 H new ATOM 0 HD13 LEU A 58 -5.938 6.482 -3.388 1.00 0.13 H new ATOM 0 HD21 LEU A 58 -7.607 9.087 -3.614 1.00 0.16 H new ATOM 0 HD22 LEU A 58 -8.336 7.465 -3.527 1.00 0.16 H new ATOM 0 HD23 LEU A 58 -8.793 8.712 -2.342 1.00 0.16 H new ATOM 901 N LEU A 59 -7.746 5.667 1.803 1.00 0.07 N ATOM 902 CA LEU A 59 -8.180 4.778 2.864 1.00 0.07 C ATOM 903 C LEU A 59 -9.017 5.561 3.865 1.00 0.09 C ATOM 904 O LEU A 59 -9.967 5.054 4.430 1.00 0.11 O ATOM 905 CB LEU A 59 -6.959 4.186 3.552 1.00 0.07 C ATOM 906 CG LEU A 59 -7.172 2.851 4.254 1.00 0.08 C ATOM 907 CD1 LEU A 59 -7.206 3.040 5.734 1.00 0.09 C ATOM 908 CD2 LEU A 59 -8.461 2.213 3.825 1.00 0.08 C ATOM 0 H LEU A 59 -6.734 5.776 1.731 1.00 0.07 H new ATOM 0 HA LEU A 59 -8.784 3.970 2.450 1.00 0.07 H new ATOM 0 HB2 LEU A 59 -6.172 4.062 2.808 1.00 0.07 H new ATOM 0 HB3 LEU A 59 -6.595 4.906 4.285 1.00 0.07 H new ATOM 0 HG LEU A 59 -6.340 2.203 3.979 1.00 0.08 H new ATOM 0 HD11 LEU A 59 -7.359 2.077 6.220 1.00 0.09 H new ATOM 0 HD12 LEU A 59 -6.261 3.469 6.068 1.00 0.09 H new ATOM 0 HD13 LEU A 59 -8.023 3.713 5.996 1.00 0.09 H new ATOM 0 HD21 LEU A 59 -8.586 1.262 4.342 1.00 0.08 H new ATOM 0 HD22 LEU A 59 -9.293 2.872 4.072 1.00 0.08 H new ATOM 0 HD23 LEU A 59 -8.441 2.041 2.749 1.00 0.08 H new ATOM 920 N ASP A 60 -8.639 6.801 4.075 1.00 0.09 N ATOM 921 CA ASP A 60 -9.413 7.743 4.870 1.00 0.11 C ATOM 922 C ASP A 60 -10.751 7.993 4.209 1.00 0.12 C ATOM 923 O ASP A 60 -11.725 8.391 4.845 1.00 0.16 O ATOM 924 CB ASP A 60 -8.656 9.064 4.988 1.00 0.17 C ATOM 925 CG ASP A 60 -8.275 9.417 6.411 1.00 0.42 C ATOM 926 OD1 ASP A 60 -7.408 8.722 6.987 1.00 0.66 O ATOM 927 OD2 ASP A 60 -8.847 10.379 6.967 1.00 0.66 O1- ATOM 0 H ASP A 60 -7.777 7.194 3.697 1.00 0.09 H new ATOM 0 HA ASP A 60 -9.570 7.323 5.863 1.00 0.11 H new ATOM 0 HB2 ASP A 60 -7.752 9.011 4.381 1.00 0.17 H new ATOM 0 HB3 ASP A 60 -9.271 9.864 4.576 1.00 0.17 H new ATOM 932 N LYS A 61 -10.773 7.771 2.914 1.00 0.12 N ATOM 933 CA LYS A 61 -11.991 7.845 2.153 1.00 0.14 C ATOM 934 C LYS A 61 -12.783 6.571 2.314 1.00 0.12 C ATOM 935 O LYS A 61 -13.994 6.534 2.129 1.00 0.17 O ATOM 936 CB LYS A 61 -11.675 8.119 0.695 1.00 0.19 C ATOM 937 CG LYS A 61 -11.047 9.467 0.526 1.00 0.25 C ATOM 938 CD LYS A 61 -11.173 9.980 -0.899 1.00 0.39 C ATOM 939 CE LYS A 61 -10.954 11.483 -0.977 1.00 1.20 C ATOM 940 NZ LYS A 61 -9.646 11.894 -0.403 1.00 1.92 N1+ ATOM 0 H LYS A 61 -9.947 7.535 2.364 1.00 0.12 H new ATOM 0 HA LYS A 61 -12.601 8.667 2.527 1.00 0.14 H new ATOM 0 HB2 LYS A 61 -11.002 7.350 0.314 1.00 0.19 H new ATOM 0 HB3 LYS A 61 -12.589 8.063 0.104 1.00 0.19 H new ATOM 0 HG2 LYS A 61 -11.518 10.174 1.209 1.00 0.25 H new ATOM 0 HG3 LYS A 61 -9.993 9.413 0.800 1.00 0.25 H new ATOM 0 HD2 LYS A 61 -10.446 9.473 -1.534 1.00 0.39 H new ATOM 0 HD3 LYS A 61 -12.162 9.736 -1.288 1.00 0.39 H new ATOM 0 HE2 LYS A 61 -11.008 11.802 -2.018 1.00 1.20 H new ATOM 0 HE3 LYS A 61 -11.758 11.993 -0.446 1.00 1.20 H new ATOM 0 HZ1 LYS A 61 -9.498 12.910 -0.570 1.00 1.92 H new ATOM 0 HZ2 LYS A 61 -9.642 11.707 0.620 1.00 1.92 H new ATOM 0 HZ3 LYS A 61 -8.882 11.353 -0.857 1.00 1.92 H new ATOM 954 N LEU A 62 -12.080 5.550 2.727 1.00 0.10 N ATOM 955 CA LEU A 62 -12.687 4.258 2.987 1.00 0.11 C ATOM 956 C LEU A 62 -13.147 4.248 4.408 1.00 0.12 C ATOM 957 O LEU A 62 -13.990 3.456 4.805 1.00 0.14 O ATOM 958 CB LEU A 62 -11.715 3.095 2.767 1.00 0.11 C ATOM 959 CG LEU A 62 -11.519 2.654 1.322 1.00 0.11 C ATOM 960 CD1 LEU A 62 -12.712 3.049 0.516 1.00 0.13 C ATOM 961 CD2 LEU A 62 -10.273 3.234 0.715 1.00 0.11 C ATOM 0 H LEU A 62 -11.074 5.583 2.894 1.00 0.10 H new ATOM 0 HA LEU A 62 -13.513 4.120 2.290 1.00 0.11 H new ATOM 0 HB2 LEU A 62 -10.744 3.376 3.175 1.00 0.11 H new ATOM 0 HB3 LEU A 62 -12.067 2.239 3.343 1.00 0.11 H new ATOM 0 HG LEU A 62 -11.405 1.570 1.317 1.00 0.11 H new ATOM 0 HD11 LEU A 62 -12.573 2.734 -0.518 1.00 0.13 H new ATOM 0 HD12 LEU A 62 -13.602 2.570 0.925 1.00 0.13 H new ATOM 0 HD13 LEU A 62 -12.833 4.132 0.552 1.00 0.13 H new ATOM 0 HD21 LEU A 62 -10.177 2.891 -0.315 1.00 0.11 H new ATOM 0 HD22 LEU A 62 -10.333 4.322 0.731 1.00 0.11 H new ATOM 0 HD23 LEU A 62 -9.404 2.910 1.288 1.00 0.11 H new ATOM 973 N GLU A 63 -12.517 5.112 5.173 1.00 0.11 N ATOM 974 CA GLU A 63 -12.827 5.297 6.567 1.00 0.14 C ATOM 975 C GLU A 63 -14.317 5.401 6.817 1.00 0.16 C ATOM 976 O GLU A 63 -15.022 6.176 6.166 1.00 0.20 O ATOM 977 CB GLU A 63 -12.132 6.527 7.099 1.00 0.16 C ATOM 978 CG GLU A 63 -10.825 6.221 7.789 1.00 0.17 C ATOM 979 CD GLU A 63 -10.378 7.320 8.724 1.00 0.85 C ATOM 980 OE1 GLU A 63 -9.171 7.393 9.025 1.00 1.29 O ATOM 981 OE2 GLU A 63 -11.237 8.101 9.182 1.00 1.75 O1- ATOM 0 H GLU A 63 -11.765 5.713 4.836 1.00 0.11 H new ATOM 0 HA GLU A 63 -12.466 4.414 7.094 1.00 0.14 H new ATOM 0 HB2 GLU A 63 -11.948 7.217 6.275 1.00 0.16 H new ATOM 0 HB3 GLU A 63 -12.794 7.036 7.799 1.00 0.16 H new ATOM 0 HG2 GLU A 63 -10.926 5.293 8.351 1.00 0.17 H new ATOM 0 HG3 GLU A 63 -10.054 6.056 7.037 1.00 0.17 H new ATOM 988 N GLY A 64 -14.785 4.611 7.761 1.00 0.18 N ATOM 989 CA GLY A 64 -16.189 4.592 8.069 1.00 0.20 C ATOM 990 C GLY A 64 -16.942 3.597 7.216 1.00 0.20 C ATOM 991 O GLY A 64 -18.080 3.252 7.518 1.00 0.26 O ATOM 0 H GLY A 64 -14.213 3.979 8.322 1.00 0.18 H new ATOM 0 HA2 GLY A 64 -16.326 4.344 9.122 1.00 0.20 H new ATOM 0 HA3 GLY A 64 -16.607 5.588 7.919 1.00 0.20 H new ATOM 995 N SER A 65 -16.294 3.125 6.159 1.00 0.16 N ATOM 996 CA SER A 65 -16.903 2.170 5.245 1.00 0.16 C ATOM 997 C SER A 65 -16.245 0.805 5.436 1.00 0.18 C ATOM 998 O SER A 65 -15.146 0.716 5.965 1.00 0.25 O ATOM 999 CB SER A 65 -16.722 2.660 3.805 1.00 0.19 C ATOM 1000 OG SER A 65 -16.927 4.059 3.719 1.00 0.27 O ATOM 0 H SER A 65 -15.340 3.391 5.913 1.00 0.16 H new ATOM 0 HA SER A 65 -17.969 2.079 5.451 1.00 0.16 H new ATOM 0 HB2 SER A 65 -15.720 2.413 3.456 1.00 0.19 H new ATOM 0 HB3 SER A 65 -17.424 2.144 3.150 1.00 0.19 H new ATOM 0 HG SER A 65 -16.805 4.351 2.792 1.00 0.27 H new ATOM 1006 N ARG A 66 -16.921 -0.252 5.017 1.00 0.21 N ATOM 1007 CA ARG A 66 -16.414 -1.617 5.186 1.00 0.22 C ATOM 1008 C ARG A 66 -15.161 -1.872 4.358 1.00 0.21 C ATOM 1009 O ARG A 66 -14.332 -2.709 4.707 1.00 0.24 O ATOM 1010 CB ARG A 66 -17.488 -2.602 4.785 1.00 0.26 C ATOM 1011 CG ARG A 66 -17.805 -2.534 3.321 1.00 0.47 C ATOM 1012 CD ARG A 66 -18.815 -3.580 2.945 1.00 0.47 C ATOM 1013 NE ARG A 66 -18.226 -4.912 2.842 1.00 1.46 N ATOM 1014 CZ ARG A 66 -18.924 -6.020 2.600 1.00 1.87 C ATOM 1015 NH1 ARG A 66 -20.246 -5.966 2.472 1.00 1.50 N1+ ATOM 1016 NH2 ARG A 66 -18.296 -7.183 2.496 1.00 3.05 N ATOM 0 H ARG A 66 -17.828 -0.197 4.554 1.00 0.21 H new ATOM 0 HA ARG A 66 -16.148 -1.744 6.235 1.00 0.22 H new ATOM 0 HB2 ARG A 66 -17.164 -3.612 5.038 1.00 0.26 H new ATOM 0 HB3 ARG A 66 -18.393 -2.404 5.360 1.00 0.26 H new ATOM 0 HG2 ARG A 66 -18.190 -1.545 3.073 1.00 0.47 H new ATOM 0 HG3 ARG A 66 -16.894 -2.676 2.740 1.00 0.47 H new ATOM 0 HD2 ARG A 66 -19.612 -3.595 3.688 1.00 0.47 H new ATOM 0 HD3 ARG A 66 -19.272 -3.313 1.992 1.00 0.47 H new ATOM 0 HE ARG A 66 -17.217 -4.999 2.963 1.00 1.46 H new ATOM 0 HH11 ARG A 66 -20.731 -5.073 2.559 1.00 1.50 H new ATOM 0 HH12 ARG A 66 -20.776 -6.818 2.287 1.00 1.50 H new ATOM 0 HH21 ARG A 66 -17.282 -7.226 2.601 1.00 3.05 H new ATOM 0 HH22 ARG A 66 -18.826 -8.034 2.311 1.00 3.05 H new ATOM 1030 N GLU A 67 -15.037 -1.141 3.263 1.00 0.19 N ATOM 1031 CA GLU A 67 -13.887 -1.260 2.379 1.00 0.18 C ATOM 1032 C GLU A 67 -12.647 -0.908 3.130 1.00 0.15 C ATOM 1033 O GLU A 67 -11.604 -1.503 2.948 1.00 0.14 O ATOM 1034 CB GLU A 67 -14.058 -0.315 1.222 1.00 0.19 C ATOM 1035 CG GLU A 67 -14.358 -0.990 -0.074 1.00 0.33 C ATOM 1036 CD GLU A 67 -13.193 -1.758 -0.661 1.00 1.54 C ATOM 1037 OE1 GLU A 67 -13.278 -2.994 -0.769 1.00 1.70 O ATOM 1038 OE2 GLU A 67 -12.164 -1.123 -0.981 1.00 2.51 O1- ATOM 0 H GLU A 67 -15.726 -0.452 2.962 1.00 0.19 H new ATOM 0 HA GLU A 67 -13.808 -2.283 2.010 1.00 0.18 H new ATOM 0 HB2 GLU A 67 -14.864 0.382 1.452 1.00 0.19 H new ATOM 0 HB3 GLU A 67 -13.148 0.275 1.111 1.00 0.19 H new ATOM 0 HG2 GLU A 67 -15.193 -1.675 0.071 1.00 0.33 H new ATOM 0 HG3 GLU A 67 -14.683 -0.239 -0.794 1.00 0.33 H new ATOM 1045 N HIS A 68 -12.817 0.061 3.993 1.00 0.14 N ATOM 1046 CA HIS A 68 -11.766 0.548 4.868 1.00 0.13 C ATOM 1047 C HIS A 68 -10.954 -0.553 5.462 1.00 0.14 C ATOM 1048 O HIS A 68 -9.769 -0.452 5.537 1.00 0.13 O ATOM 1049 CB HIS A 68 -12.349 1.306 6.018 1.00 0.15 C ATOM 1050 CG HIS A 68 -11.318 2.070 6.735 1.00 0.15 C ATOM 1051 ND1 HIS A 68 -10.605 3.099 6.305 1.00 0.17 N flip ATOM 1052 CD2 HIS A 68 -10.864 1.784 7.993 1.00 0.14 C flip ATOM 1053 CE1 HIS A 68 -9.731 3.440 7.285 1.00 0.17 C flip ATOM 1054 NE2 HIS A 68 -9.902 2.631 8.292 1.00 0.15 N flip ATOM 0 H HIS A 68 -13.705 0.547 4.114 1.00 0.14 H new ATOM 0 HA HIS A 68 -11.134 1.177 4.241 1.00 0.13 H new ATOM 0 HB2 HIS A 68 -13.120 1.985 5.654 1.00 0.15 H new ATOM 0 HB3 HIS A 68 -12.833 0.612 6.705 1.00 0.15 H new ATOM 0 HD1 HIS A 68 -10.697 3.555 5.397 1.00 0.17 H new ATOM 0 HD2 HIS A 68 -11.233 0.996 8.633 1.00 0.14 H new ATOM 0 HE1 HIS A 68 -9.014 4.246 7.238 1.00 0.17 H new ATOM 1063 N THR A 69 -11.616 -1.559 5.933 1.00 0.15 N ATOM 1064 CA THR A 69 -10.957 -2.694 6.544 1.00 0.16 C ATOM 1065 C THR A 69 -9.968 -3.318 5.597 1.00 0.15 C ATOM 1066 O THR A 69 -8.786 -3.490 5.883 1.00 0.15 O ATOM 1067 CB THR A 69 -11.993 -3.748 6.837 1.00 0.19 C ATOM 1068 OG1 THR A 69 -12.895 -3.315 7.867 1.00 0.22 O ATOM 1069 CG2 THR A 69 -11.337 -5.057 7.201 1.00 0.21 C ATOM 0 H THR A 69 -12.633 -1.628 5.910 1.00 0.15 H new ATOM 0 HA THR A 69 -10.448 -2.347 7.443 1.00 0.16 H new ATOM 0 HB THR A 69 -12.579 -3.906 5.931 1.00 0.19 H new ATOM 0 HG1 THR A 69 -13.558 -4.016 8.037 1.00 0.22 H new ATOM 0 HG21 THR A 69 -12.104 -5.803 7.408 1.00 0.21 H new ATOM 0 HG22 THR A 69 -10.716 -5.396 6.372 1.00 0.21 H new ATOM 0 HG23 THR A 69 -10.716 -4.919 8.086 1.00 0.21 H new ATOM 1077 N LEU A 70 -10.513 -3.607 4.457 1.00 0.15 N ATOM 1078 CA LEU A 70 -9.868 -4.307 3.402 1.00 0.16 C ATOM 1079 C LEU A 70 -8.778 -3.445 2.906 1.00 0.13 C ATOM 1080 O LEU A 70 -7.641 -3.852 2.747 1.00 0.12 O ATOM 1081 CB LEU A 70 -10.953 -4.580 2.343 1.00 0.18 C ATOM 1082 CG LEU A 70 -10.524 -4.818 0.895 1.00 0.20 C ATOM 1083 CD1 LEU A 70 -10.340 -3.499 0.162 1.00 0.19 C ATOM 1084 CD2 LEU A 70 -9.272 -5.674 0.844 1.00 0.21 C ATOM 0 H LEU A 70 -11.472 -3.344 4.230 1.00 0.15 H new ATOM 0 HA LEU A 70 -9.425 -5.257 3.699 1.00 0.16 H new ATOM 0 HB2 LEU A 70 -11.519 -5.453 2.668 1.00 0.18 H new ATOM 0 HB3 LEU A 70 -11.641 -3.734 2.349 1.00 0.18 H new ATOM 0 HG LEU A 70 -11.316 -5.364 0.382 1.00 0.20 H new ATOM 0 HD11 LEU A 70 -10.035 -3.694 -0.866 1.00 0.19 H new ATOM 0 HD12 LEU A 70 -11.280 -2.948 0.163 1.00 0.19 H new ATOM 0 HD13 LEU A 70 -9.573 -2.908 0.663 1.00 0.19 H new ATOM 0 HD21 LEU A 70 -8.982 -5.833 -0.195 1.00 0.21 H new ATOM 0 HD22 LEU A 70 -8.464 -5.169 1.373 1.00 0.21 H new ATOM 0 HD23 LEU A 70 -9.470 -6.636 1.317 1.00 0.21 H new ATOM 1096 N ALA A 71 -9.153 -2.232 2.777 1.00 0.11 N ATOM 1097 CA ALA A 71 -8.352 -1.242 2.177 1.00 0.09 C ATOM 1098 C ALA A 71 -7.348 -0.686 3.155 1.00 0.07 C ATOM 1099 O ALA A 71 -6.353 -0.139 2.759 1.00 0.06 O ATOM 1100 CB ALA A 71 -9.265 -0.185 1.645 1.00 0.10 C ATOM 0 H ALA A 71 -10.059 -1.889 3.098 1.00 0.11 H new ATOM 0 HA ALA A 71 -7.768 -1.666 1.360 1.00 0.09 H new ATOM 0 HB1 ALA A 71 -8.676 0.600 1.172 1.00 0.10 H new ATOM 0 HB2 ALA A 71 -9.941 -0.624 0.911 1.00 0.10 H new ATOM 0 HB3 ALA A 71 -9.845 0.240 2.464 1.00 0.10 H new ATOM 1106 N LYS A 72 -7.615 -0.823 4.433 1.00 0.08 N ATOM 1107 CA LYS A 72 -6.666 -0.507 5.444 1.00 0.09 C ATOM 1108 C LYS A 72 -5.695 -1.621 5.462 1.00 0.10 C ATOM 1109 O LYS A 72 -4.513 -1.448 5.687 1.00 0.10 O ATOM 1110 CB LYS A 72 -7.341 -0.420 6.778 1.00 0.11 C ATOM 1111 CG LYS A 72 -6.401 0.001 7.858 1.00 0.14 C ATOM 1112 CD LYS A 72 -7.096 0.906 8.836 1.00 0.17 C ATOM 1113 CE LYS A 72 -6.421 0.902 10.198 1.00 0.22 C ATOM 1114 NZ LYS A 72 -5.033 1.436 10.147 1.00 1.35 N1+ ATOM 0 H LYS A 72 -8.509 -1.161 4.791 1.00 0.08 H new ATOM 0 HA LYS A 72 -6.185 0.450 5.244 1.00 0.09 H new ATOM 0 HB2 LYS A 72 -8.167 0.289 6.720 1.00 0.11 H new ATOM 0 HB3 LYS A 72 -7.771 -1.390 7.030 1.00 0.11 H new ATOM 0 HG2 LYS A 72 -6.016 -0.877 8.376 1.00 0.14 H new ATOM 0 HG3 LYS A 72 -5.544 0.515 7.423 1.00 0.14 H new ATOM 0 HD2 LYS A 72 -7.110 1.922 8.442 1.00 0.17 H new ATOM 0 HD3 LYS A 72 -8.134 0.592 8.945 1.00 0.17 H new ATOM 0 HE2 LYS A 72 -7.011 1.498 10.894 1.00 0.22 H new ATOM 0 HE3 LYS A 72 -6.401 -0.116 10.587 1.00 0.22 H new ATOM 0 HZ1 LYS A 72 -4.593 1.349 11.085 1.00 1.35 H new ATOM 0 HZ2 LYS A 72 -4.478 0.895 9.453 1.00 1.35 H new ATOM 0 HZ3 LYS A 72 -5.056 2.437 9.867 1.00 1.35 H new ATOM 1128 N SER A 73 -6.228 -2.784 5.191 1.00 0.10 N ATOM 1129 CA SER A 73 -5.409 -3.951 5.128 1.00 0.12 C ATOM 1130 C SER A 73 -4.613 -3.945 3.824 1.00 0.11 C ATOM 1131 O SER A 73 -3.622 -4.652 3.685 1.00 0.13 O ATOM 1132 CB SER A 73 -6.250 -5.224 5.269 1.00 0.16 C ATOM 1133 OG SER A 73 -5.439 -6.364 5.510 1.00 1.18 O ATOM 0 H SER A 73 -7.220 -2.941 5.012 1.00 0.10 H new ATOM 0 HA SER A 73 -4.709 -3.940 5.963 1.00 0.12 H new ATOM 0 HB2 SER A 73 -6.960 -5.103 6.087 1.00 0.16 H new ATOM 0 HB3 SER A 73 -6.833 -5.377 4.361 1.00 0.16 H new ATOM 0 HG SER A 73 -6.008 -7.158 5.596 1.00 1.18 H new ATOM 1139 N LYS A 74 -5.067 -3.143 2.867 1.00 0.09 N ATOM 1140 CA LYS A 74 -4.316 -2.880 1.667 1.00 0.08 C ATOM 1141 C LYS A 74 -3.350 -1.770 1.909 1.00 0.06 C ATOM 1142 O LYS A 74 -2.154 -1.894 1.692 1.00 0.05 O ATOM 1143 CB LYS A 74 -5.259 -2.478 0.579 1.00 0.08 C ATOM 1144 CG LYS A 74 -6.262 -3.542 0.307 1.00 0.10 C ATOM 1145 CD LYS A 74 -7.274 -3.056 -0.652 1.00 0.12 C ATOM 1146 CE LYS A 74 -6.916 -3.535 -2.010 1.00 0.22 C ATOM 1147 NZ LYS A 74 -7.160 -4.990 -2.197 1.00 1.02 N1+ ATOM 0 H LYS A 74 -5.966 -2.663 2.911 1.00 0.09 H new ATOM 0 HA LYS A 74 -3.770 -3.778 1.377 1.00 0.08 H new ATOM 0 HB2 LYS A 74 -5.771 -1.558 0.861 1.00 0.08 H new ATOM 0 HB3 LYS A 74 -4.697 -2.265 -0.330 1.00 0.08 H new ATOM 0 HG2 LYS A 74 -5.766 -4.426 -0.094 1.00 0.10 H new ATOM 0 HG3 LYS A 74 -6.746 -3.842 1.237 1.00 0.10 H new ATOM 0 HD2 LYS A 74 -8.263 -3.419 -0.373 1.00 0.12 H new ATOM 0 HD3 LYS A 74 -7.317 -1.967 -0.635 1.00 0.12 H new ATOM 0 HE2 LYS A 74 -7.492 -2.978 -2.749 1.00 0.22 H new ATOM 0 HE3 LYS A 74 -5.864 -3.322 -2.199 1.00 0.22 H new ATOM 0 HZ1 LYS A 74 -6.391 -5.401 -2.764 1.00 1.02 H new ATOM 0 HZ2 LYS A 74 -7.195 -5.458 -1.269 1.00 1.02 H new ATOM 0 HZ3 LYS A 74 -8.065 -5.130 -2.689 1.00 1.02 H new ATOM 1161 N TYR A 75 -3.913 -0.689 2.366 1.00 0.05 N ATOM 1162 CA TYR A 75 -3.190 0.503 2.664 1.00 0.04 C ATOM 1163 C TYR A 75 -2.026 0.216 3.581 1.00 0.05 C ATOM 1164 O TYR A 75 -0.894 0.497 3.246 1.00 0.05 O ATOM 1165 CB TYR A 75 -4.102 1.505 3.349 1.00 0.05 C ATOM 1166 CG TYR A 75 -3.295 2.526 4.109 1.00 0.05 C ATOM 1167 CD1 TYR A 75 -3.186 2.454 5.488 1.00 0.09 C ATOM 1168 CD2 TYR A 75 -2.708 3.595 3.453 1.00 0.07 C ATOM 1169 CE1 TYR A 75 -2.512 3.416 6.205 1.00 0.15 C ATOM 1170 CE2 TYR A 75 -2.020 4.564 4.158 1.00 0.13 C ATOM 1171 CZ TYR A 75 -1.696 4.337 5.475 1.00 0.08 C ATOM 1172 OH TYR A 75 -1.251 5.444 6.244 1.00 0.25 O ATOM 0 H TYR A 75 -4.915 -0.615 2.545 1.00 0.05 H new ATOM 0 HA TYR A 75 -2.817 0.908 1.723 1.00 0.04 H new ATOM 0 HB2 TYR A 75 -4.724 2.005 2.607 1.00 0.05 H new ATOM 0 HB3 TYR A 75 -4.775 0.985 4.031 1.00 0.05 H new ATOM 0 HD1 TYR A 75 -3.640 1.625 6.012 1.00 0.09 H new ATOM 0 HD2 TYR A 75 -2.789 3.672 2.379 1.00 0.07 H new ATOM 0 HE1 TYR A 75 -2.596 3.474 7.280 1.00 0.15 H new ATOM 0 HE2 TYR A 75 -1.739 5.491 3.679 1.00 0.13 H new ATOM 0 HH TYR A 75 -0.520 5.896 5.774 1.00 0.25 H new ATOM 1182 N ASP A 76 -2.327 -0.367 4.731 1.00 0.06 N ATOM 1183 CA ASP A 76 -1.368 -0.504 5.799 1.00 0.08 C ATOM 1184 C ASP A 76 -0.278 -1.433 5.342 1.00 0.09 C ATOM 1185 O ASP A 76 0.874 -1.349 5.749 1.00 0.13 O ATOM 1186 CB ASP A 76 -2.029 -1.078 7.045 1.00 0.13 C ATOM 1187 CG ASP A 76 -2.095 -0.088 8.192 1.00 0.39 C ATOM 1188 OD1 ASP A 76 -3.199 0.421 8.488 1.00 0.56 O ATOM 1189 OD2 ASP A 76 -1.044 0.189 8.810 1.00 0.65 O1- ATOM 0 H ASP A 76 -3.246 -0.756 4.943 1.00 0.06 H new ATOM 0 HA ASP A 76 -0.960 0.476 6.046 1.00 0.08 H new ATOM 0 HB2 ASP A 76 -3.039 -1.404 6.796 1.00 0.13 H new ATOM 0 HB3 ASP A 76 -1.478 -1.962 7.367 1.00 0.13 H new ATOM 1194 N SER A 77 -0.697 -2.298 4.455 1.00 0.07 N ATOM 1195 CA SER A 77 0.133 -3.286 3.836 1.00 0.07 C ATOM 1196 C SER A 77 1.097 -2.591 2.904 1.00 0.06 C ATOM 1197 O SER A 77 2.316 -2.668 3.053 1.00 0.06 O ATOM 1198 CB SER A 77 -0.811 -4.203 3.061 1.00 0.08 C ATOM 1199 OG SER A 77 -0.145 -5.200 2.321 1.00 0.10 O ATOM 0 H SER A 77 -1.665 -2.331 4.135 1.00 0.07 H new ATOM 0 HA SER A 77 0.716 -3.859 4.557 1.00 0.07 H new ATOM 0 HB2 SER A 77 -1.498 -4.679 3.761 1.00 0.08 H new ATOM 0 HB3 SER A 77 -1.414 -3.600 2.382 1.00 0.08 H new ATOM 0 HG SER A 77 0.822 -5.050 2.366 1.00 0.10 H new ATOM 1205 N LEU A 78 0.504 -1.845 2.004 1.00 0.04 N ATOM 1206 CA LEU A 78 1.182 -1.154 0.949 1.00 0.04 C ATOM 1207 C LEU A 78 2.093 -0.095 1.547 1.00 0.04 C ATOM 1208 O LEU A 78 3.216 0.136 1.104 1.00 0.04 O ATOM 1209 CB LEU A 78 0.071 -0.546 0.107 1.00 0.03 C ATOM 1210 CG LEU A 78 0.469 0.135 -1.179 1.00 0.03 C ATOM 1211 CD1 LEU A 78 0.514 1.611 -0.926 1.00 0.03 C ATOM 1212 CD2 LEU A 78 1.808 -0.370 -1.664 1.00 0.04 C ATOM 0 H LEU A 78 -0.506 -1.701 1.991 1.00 0.04 H new ATOM 0 HA LEU A 78 1.817 -1.800 0.343 1.00 0.04 H new ATOM 0 HB2 LEU A 78 -0.639 -1.337 -0.136 1.00 0.03 H new ATOM 0 HB3 LEU A 78 -0.460 0.180 0.723 1.00 0.03 H new ATOM 0 HG LEU A 78 -0.258 -0.087 -1.960 1.00 0.03 H new ATOM 0 HD11 LEU A 78 0.800 2.129 -1.842 1.00 0.03 H new ATOM 0 HD12 LEU A 78 -0.469 1.956 -0.606 1.00 0.03 H new ATOM 0 HD13 LEU A 78 1.244 1.824 -0.146 1.00 0.03 H new ATOM 0 HD21 LEU A 78 2.073 0.136 -2.592 1.00 0.04 H new ATOM 0 HD22 LEU A 78 2.568 -0.167 -0.910 1.00 0.04 H new ATOM 0 HD23 LEU A 78 1.750 -1.444 -1.840 1.00 0.04 H new ATOM 1224 N ALA A 79 1.585 0.488 2.601 1.00 0.04 N ATOM 1225 CA ALA A 79 2.259 1.515 3.352 1.00 0.04 C ATOM 1226 C ALA A 79 3.470 0.955 4.017 1.00 0.05 C ATOM 1227 O ALA A 79 4.482 1.619 4.123 1.00 0.07 O ATOM 1228 CB ALA A 79 1.289 2.097 4.371 1.00 0.05 C ATOM 0 H ALA A 79 0.664 0.255 2.972 1.00 0.04 H new ATOM 0 HA ALA A 79 2.589 2.310 2.684 1.00 0.04 H new ATOM 0 HB1 ALA A 79 1.789 2.876 4.946 1.00 0.05 H new ATOM 0 HB2 ALA A 79 0.430 2.523 3.853 1.00 0.05 H new ATOM 0 HB3 ALA A 79 0.953 1.309 5.045 1.00 0.05 H new ATOM 1234 N THR A 80 3.375 -0.277 4.411 1.00 0.05 N ATOM 1235 CA THR A 80 4.474 -0.948 5.035 1.00 0.05 C ATOM 1236 C THR A 80 5.509 -1.346 4.005 1.00 0.05 C ATOM 1237 O THR A 80 6.695 -1.274 4.260 1.00 0.05 O ATOM 1238 CB THR A 80 3.978 -2.188 5.737 1.00 0.06 C ATOM 1239 OG1 THR A 80 3.126 -1.828 6.831 1.00 0.07 O ATOM 1240 CG2 THR A 80 5.139 -3.023 6.238 1.00 0.07 C ATOM 0 H THR A 80 2.534 -0.846 4.309 1.00 0.05 H new ATOM 0 HA THR A 80 4.930 -0.268 5.754 1.00 0.05 H new ATOM 0 HB THR A 80 3.409 -2.782 5.022 1.00 0.06 H new ATOM 0 HG1 THR A 80 2.192 -1.995 6.587 1.00 0.07 H new ATOM 0 HG21 THR A 80 4.758 -3.912 6.741 1.00 0.07 H new ATOM 0 HG22 THR A 80 5.762 -3.322 5.395 1.00 0.07 H new ATOM 0 HG23 THR A 80 5.733 -2.437 6.939 1.00 0.07 H new ATOM 1248 N GLN A 81 5.045 -1.748 2.834 1.00 0.05 N ATOM 1249 CA GLN A 81 5.884 -2.204 1.796 1.00 0.05 C ATOM 1250 C GLN A 81 6.700 -1.084 1.301 1.00 0.05 C ATOM 1251 O GLN A 81 7.891 -1.228 1.051 1.00 0.05 O ATOM 1252 CB GLN A 81 5.001 -2.770 0.718 1.00 0.05 C ATOM 1253 CG GLN A 81 4.354 -4.013 1.234 1.00 0.05 C ATOM 1254 CD GLN A 81 3.070 -4.372 0.580 1.00 0.07 C ATOM 1255 OE1 GLN A 81 2.218 -4.923 1.396 1.00 0.09 O flip ATOM 1256 NE2 GLN A 81 2.846 -4.136 -0.598 1.00 0.07 N flip ATOM 0 H GLN A 81 4.053 -1.758 2.597 1.00 0.05 H new ATOM 0 HA GLN A 81 6.569 -2.978 2.142 1.00 0.05 H new ATOM 0 HB2 GLN A 81 4.243 -2.042 0.429 1.00 0.05 H new ATOM 0 HB3 GLN A 81 5.588 -2.991 -0.174 1.00 0.05 H new ATOM 0 HG2 GLN A 81 5.050 -4.843 1.114 1.00 0.05 H new ATOM 0 HG3 GLN A 81 4.179 -3.896 2.304 1.00 0.05 H new ATOM 0 HE21 GLN A 81 3.565 -3.701 -1.177 1.00 0.07 H new ATOM 0 HE22 GLN A 81 1.940 -4.374 -1.003 1.00 0.07 H new ATOM 1265 N ILE A 82 6.073 0.057 1.195 1.00 0.04 N ATOM 1266 CA ILE A 82 6.824 1.196 0.828 1.00 0.04 C ATOM 1267 C ILE A 82 7.645 1.662 2.021 1.00 0.05 C ATOM 1268 O ILE A 82 8.817 1.901 1.870 1.00 0.05 O ATOM 1269 CB ILE A 82 5.994 2.375 0.256 1.00 0.05 C ATOM 1270 CG1 ILE A 82 5.247 3.129 1.319 1.00 0.05 C ATOM 1271 CG2 ILE A 82 5.009 1.947 -0.801 1.00 0.05 C ATOM 1272 CD1 ILE A 82 5.996 4.345 1.771 1.00 0.06 C ATOM 0 H ILE A 82 5.077 0.208 1.354 1.00 0.04 H new ATOM 0 HA ILE A 82 7.466 0.879 0.006 1.00 0.04 H new ATOM 0 HB ILE A 82 6.738 3.030 -0.197 1.00 0.05 H new ATOM 0 HG12 ILE A 82 4.271 3.425 0.936 1.00 0.05 H new ATOM 0 HG13 ILE A 82 5.069 2.474 2.172 1.00 0.05 H new ATOM 0 HG21 ILE A 82 4.460 2.817 -1.161 1.00 0.05 H new ATOM 0 HG22 ILE A 82 5.544 1.487 -1.632 1.00 0.05 H new ATOM 0 HG23 ILE A 82 4.310 1.227 -0.376 1.00 0.05 H new ATOM 0 HD11 ILE A 82 5.421 4.861 2.540 1.00 0.06 H new ATOM 0 HD12 ILE A 82 6.962 4.047 2.179 1.00 0.06 H new ATOM 0 HD13 ILE A 82 6.151 5.013 0.924 1.00 0.06 H new ATOM 1284 N LYS A 83 7.025 1.775 3.210 1.00 0.05 N ATOM 1285 CA LYS A 83 7.731 2.204 4.423 1.00 0.05 C ATOM 1286 C LYS A 83 8.961 1.375 4.685 1.00 0.05 C ATOM 1287 O LYS A 83 9.943 1.859 5.224 1.00 0.06 O ATOM 1288 CB LYS A 83 6.813 2.111 5.630 1.00 0.06 C ATOM 1289 CG LYS A 83 6.456 3.462 6.189 1.00 0.10 C ATOM 1290 CD LYS A 83 5.657 4.236 5.177 1.00 0.12 C ATOM 1291 CE LYS A 83 5.664 5.705 5.478 1.00 0.20 C ATOM 1292 NZ LYS A 83 5.063 6.018 6.801 1.00 0.95 N1+ ATOM 0 H LYS A 83 6.035 1.574 3.353 1.00 0.05 H new ATOM 0 HA LYS A 83 8.038 3.237 4.261 1.00 0.05 H new ATOM 0 HB2 LYS A 83 5.901 1.585 5.349 1.00 0.06 H new ATOM 0 HB3 LYS A 83 7.297 1.517 6.405 1.00 0.06 H new ATOM 0 HG2 LYS A 83 5.881 3.345 7.108 1.00 0.10 H new ATOM 0 HG3 LYS A 83 7.362 4.010 6.447 1.00 0.10 H new ATOM 0 HD2 LYS A 83 6.066 4.066 4.181 1.00 0.12 H new ATOM 0 HD3 LYS A 83 4.630 3.871 5.166 1.00 0.12 H new ATOM 0 HE2 LYS A 83 6.690 6.073 5.452 1.00 0.20 H new ATOM 0 HE3 LYS A 83 5.116 6.235 4.699 1.00 0.20 H new ATOM 0 HZ1 LYS A 83 5.046 7.049 6.939 1.00 0.95 H new ATOM 0 HZ2 LYS A 83 4.092 5.647 6.838 1.00 0.95 H new ATOM 0 HZ3 LYS A 83 5.630 5.577 7.553 1.00 0.95 H new ATOM 1306 N ALA A 84 8.872 0.127 4.329 1.00 0.05 N ATOM 1307 CA ALA A 84 9.970 -0.782 4.386 1.00 0.05 C ATOM 1308 C ALA A 84 11.022 -0.366 3.436 1.00 0.04 C ATOM 1309 O ALA A 84 12.199 -0.283 3.770 1.00 0.05 O ATOM 1310 CB ALA A 84 9.463 -2.100 3.951 1.00 0.05 C ATOM 0 H ALA A 84 8.010 -0.294 3.983 1.00 0.05 H new ATOM 0 HA ALA A 84 10.383 -0.810 5.394 1.00 0.05 H new ATOM 0 HB1 ALA A 84 10.273 -2.829 3.979 1.00 0.05 H new ATOM 0 HB2 ALA A 84 8.663 -2.420 4.618 1.00 0.05 H new ATOM 0 HB3 ALA A 84 9.078 -2.024 2.934 1.00 0.05 H new ATOM 1316 N ILE A 85 10.575 -0.110 2.236 1.00 0.04 N ATOM 1317 CA ILE A 85 11.441 0.321 1.216 1.00 0.04 C ATOM 1318 C ILE A 85 12.095 1.581 1.668 1.00 0.04 C ATOM 1319 O ILE A 85 13.295 1.729 1.589 1.00 0.05 O ATOM 1320 CB ILE A 85 10.678 0.554 -0.088 1.00 0.04 C ATOM 1321 CG1 ILE A 85 10.270 -0.787 -0.653 1.00 0.04 C ATOM 1322 CG2 ILE A 85 11.510 1.369 -1.056 1.00 0.04 C ATOM 1323 CD1 ILE A 85 9.318 -0.701 -1.811 1.00 0.04 C ATOM 0 H ILE A 85 9.598 -0.200 1.956 1.00 0.04 H new ATOM 0 HA ILE A 85 12.191 -0.446 1.021 1.00 0.04 H new ATOM 0 HB ILE A 85 9.775 1.136 0.098 1.00 0.04 H new ATOM 0 HG12 ILE A 85 11.165 -1.322 -0.971 1.00 0.04 H new ATOM 0 HG13 ILE A 85 9.810 -1.378 0.139 1.00 0.04 H new ATOM 0 HG21 ILE A 85 10.949 1.524 -1.978 1.00 0.04 H new ATOM 0 HG22 ILE A 85 11.747 2.335 -0.609 1.00 0.04 H new ATOM 0 HG23 ILE A 85 12.434 0.836 -1.279 1.00 0.04 H new ATOM 0 HD11 ILE A 85 9.075 -1.705 -2.158 1.00 0.04 H new ATOM 0 HD12 ILE A 85 8.405 -0.196 -1.495 1.00 0.04 H new ATOM 0 HD13 ILE A 85 9.781 -0.139 -2.622 1.00 0.04 H new ATOM 1335 N GLN A 86 11.279 2.437 2.230 1.00 0.04 N ATOM 1336 CA GLN A 86 11.709 3.683 2.731 1.00 0.05 C ATOM 1337 C GLN A 86 12.725 3.446 3.778 1.00 0.05 C ATOM 1338 O GLN A 86 13.784 3.991 3.715 1.00 0.07 O ATOM 1339 CB GLN A 86 10.549 4.427 3.337 1.00 0.06 C ATOM 1340 CG GLN A 86 9.412 4.569 2.375 1.00 0.06 C ATOM 1341 CD GLN A 86 8.974 5.986 2.177 1.00 0.07 C ATOM 1342 OE1 GLN A 86 9.589 6.632 1.225 1.00 0.09 O flip ATOM 1343 NE2 GLN A 86 8.098 6.497 2.877 1.00 0.08 N flip ATOM 0 H GLN A 86 10.280 2.267 2.346 1.00 0.04 H new ATOM 0 HA GLN A 86 12.127 4.275 1.917 1.00 0.05 H new ATOM 0 HB2 GLN A 86 10.207 3.901 4.228 1.00 0.06 H new ATOM 0 HB3 GLN A 86 10.879 5.415 3.657 1.00 0.06 H new ATOM 0 HG2 GLN A 86 9.706 4.150 1.413 1.00 0.06 H new ATOM 0 HG3 GLN A 86 8.567 3.982 2.734 1.00 0.06 H new ATOM 0 HE21 GLN A 86 7.646 5.949 3.610 1.00 0.08 H new ATOM 0 HE22 GLN A 86 7.824 7.468 2.724 1.00 0.08 H new ATOM 1352 N ASP A 87 12.372 2.580 4.706 1.00 0.05 N ATOM 1353 CA ASP A 87 13.226 2.247 5.838 1.00 0.06 C ATOM 1354 C ASP A 87 14.601 1.915 5.364 1.00 0.06 C ATOM 1355 O ASP A 87 15.577 2.533 5.752 1.00 0.08 O ATOM 1356 CB ASP A 87 12.713 1.023 6.596 1.00 0.08 C ATOM 1357 CG ASP A 87 12.745 1.221 8.101 1.00 0.20 C ATOM 1358 OD1 ASP A 87 11.668 1.395 8.709 1.00 0.40 O ATOM 1359 OD2 ASP A 87 13.849 1.206 8.688 1.00 0.39 O1- ATOM 0 H ASP A 87 11.481 2.083 4.700 1.00 0.05 H new ATOM 0 HA ASP A 87 13.226 3.117 6.494 1.00 0.06 H new ATOM 0 HB2 ASP A 87 11.692 0.806 6.282 1.00 0.08 H new ATOM 0 HB3 ASP A 87 13.319 0.156 6.333 1.00 0.08 H new ATOM 1364 N VAL A 88 14.670 0.950 4.498 1.00 0.04 N ATOM 1365 CA VAL A 88 15.940 0.436 4.091 1.00 0.04 C ATOM 1366 C VAL A 88 16.613 1.401 3.103 1.00 0.04 C ATOM 1367 O VAL A 88 17.799 1.655 3.217 1.00 0.05 O ATOM 1368 CB VAL A 88 15.811 -0.988 3.536 1.00 0.04 C ATOM 1369 CG1 VAL A 88 14.764 -1.769 4.312 1.00 0.04 C ATOM 1370 CG2 VAL A 88 15.479 -0.966 2.082 1.00 0.04 C ATOM 0 H VAL A 88 13.863 0.504 4.061 1.00 0.04 H new ATOM 0 HA VAL A 88 16.588 0.364 4.964 1.00 0.04 H new ATOM 0 HB VAL A 88 16.773 -1.487 3.655 1.00 0.04 H new ATOM 0 HG11 VAL A 88 14.686 -2.777 3.905 1.00 0.04 H new ATOM 0 HG12 VAL A 88 15.054 -1.823 5.361 1.00 0.04 H new ATOM 0 HG13 VAL A 88 13.800 -1.268 4.228 1.00 0.04 H new ATOM 0 HG21 VAL A 88 15.393 -1.988 1.713 1.00 0.04 H new ATOM 0 HG22 VAL A 88 14.533 -0.446 1.933 1.00 0.04 H new ATOM 0 HG23 VAL A 88 16.268 -0.448 1.536 1.00 0.04 H new ATOM 1380 N ASN A 89 15.830 1.990 2.182 1.00 0.05 N ATOM 1381 CA ASN A 89 16.295 3.053 1.294 1.00 0.06 C ATOM 1382 C ASN A 89 16.805 4.213 2.106 1.00 0.07 C ATOM 1383 O ASN A 89 17.690 4.958 1.693 1.00 0.09 O ATOM 1384 CB ASN A 89 15.125 3.541 0.453 1.00 0.06 C ATOM 1385 CG ASN A 89 14.764 2.596 -0.661 1.00 0.06 C ATOM 1386 OD1 ASN A 89 15.216 1.462 -0.693 1.00 0.05 O ATOM 1387 ND2 ASN A 89 13.900 3.044 -1.550 1.00 0.08 N ATOM 0 H ASN A 89 14.853 1.736 2.038 1.00 0.05 H new ATOM 0 HA ASN A 89 17.093 2.665 0.660 1.00 0.06 H new ATOM 0 HB2 ASN A 89 14.257 3.683 1.097 1.00 0.06 H new ATOM 0 HB3 ASN A 89 15.371 4.515 0.030 1.00 0.06 H new ATOM 0 HD21 ASN A 89 13.582 2.435 -2.304 1.00 0.08 H new ATOM 0 HD22 ASN A 89 13.549 3.999 -1.484 1.00 0.08 H new ATOM 1394 N ALA A 90 16.220 4.331 3.275 1.00 0.07 N ATOM 1395 CA ALA A 90 16.501 5.416 4.190 1.00 0.08 C ATOM 1396 C ALA A 90 17.857 5.225 4.809 1.00 0.09 C ATOM 1397 O ALA A 90 18.436 6.135 5.396 1.00 0.12 O ATOM 1398 CB ALA A 90 15.433 5.460 5.258 1.00 0.09 C ATOM 0 H ALA A 90 15.527 3.669 3.623 1.00 0.07 H new ATOM 0 HA ALA A 90 16.500 6.362 3.648 1.00 0.08 H new ATOM 0 HB1 ALA A 90 15.643 6.277 5.949 1.00 0.09 H new ATOM 0 HB2 ALA A 90 14.460 5.619 4.793 1.00 0.09 H new ATOM 0 HB3 ALA A 90 15.425 4.516 5.804 1.00 0.09 H new ATOM 1404 N GLN A 91 18.345 4.014 4.666 1.00 0.07 N ATOM 1405 CA GLN A 91 19.619 3.636 5.195 1.00 0.08 C ATOM 1406 C GLN A 91 20.694 3.966 4.196 1.00 0.08 C ATOM 1407 O GLN A 91 21.837 4.123 4.552 1.00 0.10 O ATOM 1408 CB GLN A 91 19.616 2.153 5.544 1.00 0.07 C ATOM 1409 CG GLN A 91 18.521 1.743 6.514 1.00 0.08 C ATOM 1410 CD GLN A 91 18.244 2.759 7.605 1.00 0.11 C ATOM 1411 OE1 GLN A 91 18.881 2.795 8.644 1.00 0.25 O ATOM 1412 NE2 GLN A 91 17.255 3.564 7.375 1.00 0.14 N ATOM 0 H GLN A 91 17.859 3.264 4.174 1.00 0.07 H new ATOM 0 HA GLN A 91 19.821 4.193 6.110 1.00 0.08 H new ATOM 0 HB2 GLN A 91 19.507 1.576 4.626 1.00 0.07 H new ATOM 0 HB3 GLN A 91 20.583 1.890 5.973 1.00 0.07 H new ATOM 0 HG2 GLN A 91 17.602 1.568 5.954 1.00 0.08 H new ATOM 0 HG3 GLN A 91 18.797 0.796 6.977 1.00 0.08 H new ATOM 0 HE21 GLN A 91 16.744 3.506 6.494 1.00 0.14 H new ATOM 0 HE22 GLN A 91 16.987 4.256 8.075 1.00 0.14 H new ATOM 1421 N PHE A 92 20.308 4.108 2.951 1.00 0.08 N ATOM 1422 CA PHE A 92 21.246 4.502 1.907 1.00 0.09 C ATOM 1423 C PHE A 92 21.201 5.975 1.669 1.00 0.11 C ATOM 1424 O PHE A 92 20.216 6.652 1.966 1.00 0.12 O ATOM 1425 CB PHE A 92 20.976 3.787 0.585 1.00 0.09 C ATOM 1426 CG PHE A 92 20.869 2.324 0.729 1.00 0.07 C ATOM 1427 CD1 PHE A 92 21.932 1.501 0.447 1.00 0.07 C ATOM 1428 CD2 PHE A 92 19.700 1.775 1.179 1.00 0.06 C ATOM 1429 CE1 PHE A 92 21.824 0.153 0.618 1.00 0.08 C ATOM 1430 CE2 PHE A 92 19.581 0.434 1.348 1.00 0.06 C ATOM 1431 CZ PHE A 92 20.647 -0.381 1.071 1.00 0.06 C ATOM 0 H PHE A 92 19.352 3.958 2.628 1.00 0.08 H new ATOM 0 HA PHE A 92 22.234 4.214 2.266 1.00 0.09 H new ATOM 0 HB2 PHE A 92 20.052 4.172 0.153 1.00 0.09 H new ATOM 0 HB3 PHE A 92 21.777 4.019 -0.117 1.00 0.09 H new ATOM 0 HD1 PHE A 92 22.858 1.924 0.088 1.00 0.07 H new ATOM 0 HD2 PHE A 92 18.861 2.417 1.403 1.00 0.06 H new ATOM 0 HE1 PHE A 92 22.663 -0.491 0.397 1.00 0.08 H new ATOM 0 HE2 PHE A 92 18.651 0.011 1.699 1.00 0.06 H new ATOM 0 HZ PHE A 92 20.559 -1.448 1.210 1.00 0.06 H new ATOM 1441 N GLU A 93 22.299 6.453 1.125 1.00 0.12 N ATOM 1442 CA GLU A 93 22.427 7.824 0.732 1.00 0.14 C ATOM 1443 C GLU A 93 21.329 8.154 -0.271 1.00 0.14 C ATOM 1444 O GLU A 93 20.835 9.275 -0.328 1.00 0.16 O ATOM 1445 CB GLU A 93 23.810 8.053 0.129 1.00 0.16 C ATOM 1446 CG GLU A 93 24.950 7.586 1.018 1.00 0.17 C ATOM 1447 CD GLU A 93 26.233 8.346 0.770 1.00 0.22 C ATOM 1448 OE1 GLU A 93 26.662 9.104 1.666 1.00 0.45 O ATOM 1449 OE2 GLU A 93 26.816 8.196 -0.322 1.00 0.37 O1- ATOM 0 H GLU A 93 23.130 5.890 0.945 1.00 0.12 H new ATOM 0 HA GLU A 93 22.320 8.479 1.596 1.00 0.14 H new ATOM 0 HB2 GLU A 93 23.870 7.533 -0.827 1.00 0.16 H new ATOM 0 HB3 GLU A 93 23.935 9.116 -0.078 1.00 0.16 H new ATOM 0 HG2 GLU A 93 24.661 7.701 2.063 1.00 0.17 H new ATOM 0 HG3 GLU A 93 25.124 6.523 0.850 1.00 0.17 H new ATOM 1456 N LYS A 94 20.940 7.133 -1.036 1.00 0.13 N ATOM 1457 CA LYS A 94 19.819 7.216 -1.960 1.00 0.14 C ATOM 1458 C LYS A 94 19.164 5.853 -2.003 1.00 0.12 C ATOM 1459 O LYS A 94 19.841 4.834 -1.895 1.00 0.12 O ATOM 1460 CB LYS A 94 20.203 7.628 -3.388 1.00 0.21 C ATOM 1461 CG LYS A 94 21.089 8.864 -3.503 1.00 0.75 C ATOM 1462 CD LYS A 94 20.351 10.140 -3.120 1.00 1.25 C ATOM 1463 CE LYS A 94 19.115 10.365 -3.977 1.00 2.08 C ATOM 1464 NZ LYS A 94 18.431 11.639 -3.638 1.00 2.94 N1+ ATOM 0 H LYS A 94 21.399 6.222 -1.028 1.00 0.13 H new ATOM 0 HA LYS A 94 19.153 7.997 -1.593 1.00 0.14 H new ATOM 0 HB2 LYS A 94 20.715 6.791 -3.863 1.00 0.21 H new ATOM 0 HB3 LYS A 94 19.288 7.805 -3.954 1.00 0.21 H new ATOM 0 HG2 LYS A 94 21.961 8.744 -2.861 1.00 0.75 H new ATOM 0 HG3 LYS A 94 21.456 8.952 -4.526 1.00 0.75 H new ATOM 0 HD2 LYS A 94 20.060 10.089 -2.071 1.00 1.25 H new ATOM 0 HD3 LYS A 94 21.023 10.992 -3.223 1.00 1.25 H new ATOM 0 HE2 LYS A 94 19.399 10.374 -5.029 1.00 2.08 H new ATOM 0 HE3 LYS A 94 18.423 9.534 -3.841 1.00 2.08 H new ATOM 0 HZ1 LYS A 94 17.594 11.755 -4.244 1.00 2.94 H new ATOM 0 HZ2 LYS A 94 18.137 11.620 -2.641 1.00 2.94 H new ATOM 0 HZ3 LYS A 94 19.083 12.435 -3.792 1.00 2.94 H new ATOM 1478 N PRO A 95 17.850 5.846 -2.166 1.00 0.11 N ATOM 1479 CA PRO A 95 17.002 4.661 -2.088 1.00 0.09 C ATOM 1480 C PRO A 95 17.547 3.485 -2.823 1.00 0.08 C ATOM 1481 O PRO A 95 18.054 3.624 -3.940 1.00 0.10 O ATOM 1482 CB PRO A 95 15.727 5.116 -2.775 1.00 0.11 C ATOM 1483 CG PRO A 95 15.664 6.560 -2.488 1.00 0.13 C ATOM 1484 CD PRO A 95 17.088 7.028 -2.538 1.00 0.14 C ATOM 0 HA PRO A 95 16.891 4.328 -1.056 1.00 0.09 H new ATOM 0 HB2 PRO A 95 15.761 4.923 -3.847 1.00 0.11 H new ATOM 0 HB3 PRO A 95 14.854 4.593 -2.384 1.00 0.11 H new ATOM 0 HG2 PRO A 95 15.051 7.082 -3.223 1.00 0.13 H new ATOM 0 HG3 PRO A 95 15.220 6.749 -1.510 1.00 0.13 H new ATOM 0 HD2 PRO A 95 17.359 7.383 -3.532 1.00 0.14 H new ATOM 0 HD3 PRO A 95 17.264 7.852 -1.847 1.00 0.14 H new ATOM 1492 N ALA A 96 17.429 2.312 -2.230 1.00 0.06 N ATOM 1493 CA ALA A 96 17.774 1.171 -2.983 1.00 0.06 C ATOM 1494 C ALA A 96 16.721 0.103 -2.885 1.00 0.05 C ATOM 1495 O ALA A 96 16.997 -1.046 -2.578 1.00 0.05 O ATOM 1496 CB ALA A 96 19.063 0.649 -2.417 1.00 0.05 C ATOM 0 H ALA A 96 17.111 2.148 -1.275 1.00 0.06 H new ATOM 0 HA ALA A 96 17.868 1.439 -4.035 1.00 0.06 H new ATOM 0 HB1 ALA A 96 19.371 -0.238 -2.971 1.00 0.05 H new ATOM 0 HB2 ALA A 96 19.834 1.415 -2.501 1.00 0.05 H new ATOM 0 HB3 ALA A 96 18.921 0.391 -1.368 1.00 0.05 H new ATOM 1502 N ILE A 97 15.524 0.507 -3.205 1.00 0.06 N ATOM 1503 CA ILE A 97 14.494 -0.290 -3.788 1.00 0.07 C ATOM 1504 C ILE A 97 13.733 0.642 -4.641 1.00 0.08 C ATOM 1505 O ILE A 97 12.926 1.398 -4.126 1.00 0.10 O ATOM 1506 CB ILE A 97 13.565 -0.917 -2.770 1.00 0.07 C ATOM 1507 CG1 ILE A 97 14.229 -2.107 -2.144 1.00 0.06 C ATOM 1508 CG2 ILE A 97 12.219 -1.287 -3.379 1.00 0.08 C ATOM 1509 CD1 ILE A 97 14.732 -1.801 -0.774 1.00 0.05 C ATOM 0 H ILE A 97 15.227 1.471 -3.052 1.00 0.06 H new ATOM 0 HA ILE A 97 14.934 -1.127 -4.330 1.00 0.07 H new ATOM 0 HB ILE A 97 13.360 -0.179 -1.994 1.00 0.07 H new ATOM 0 HG12 ILE A 97 13.521 -2.935 -2.095 1.00 0.06 H new ATOM 0 HG13 ILE A 97 15.058 -2.433 -2.772 1.00 0.06 H new ATOM 0 HG21 ILE A 97 11.584 -1.734 -2.614 1.00 0.08 H new ATOM 0 HG22 ILE A 97 11.739 -0.391 -3.772 1.00 0.08 H new ATOM 0 HG23 ILE A 97 12.370 -2.002 -4.188 1.00 0.08 H new ATOM 0 HD11 ILE A 97 15.206 -2.688 -0.354 1.00 0.05 H new ATOM 0 HD12 ILE A 97 15.459 -0.991 -0.826 1.00 0.05 H new ATOM 0 HD13 ILE A 97 13.899 -1.500 -0.139 1.00 0.05 H new ATOM 1521 N VAL A 98 13.995 0.666 -5.882 1.00 0.09 N ATOM 1522 CA VAL A 98 13.335 1.622 -6.713 1.00 0.10 C ATOM 1523 C VAL A 98 12.777 0.944 -7.928 1.00 0.10 C ATOM 1524 O VAL A 98 13.507 0.384 -8.744 1.00 0.14 O ATOM 1525 CB VAL A 98 14.242 2.806 -7.057 1.00 0.10 C ATOM 1526 CG1 VAL A 98 14.507 3.607 -5.778 1.00 0.10 C ATOM 1527 CG2 VAL A 98 15.534 2.330 -7.695 1.00 0.11 C ATOM 0 H VAL A 98 14.653 0.048 -6.357 1.00 0.09 H new ATOM 0 HA VAL A 98 12.499 2.048 -6.158 1.00 0.10 H new ATOM 0 HB VAL A 98 13.750 3.450 -7.786 1.00 0.10 H new ATOM 0 HG11 VAL A 98 15.153 4.455 -6.007 1.00 0.10 H new ATOM 0 HG12 VAL A 98 13.562 3.969 -5.373 1.00 0.10 H new ATOM 0 HG13 VAL A 98 14.995 2.967 -5.043 1.00 0.10 H new ATOM 0 HG21 VAL A 98 16.162 3.189 -7.930 1.00 0.11 H new ATOM 0 HG22 VAL A 98 16.062 1.674 -7.003 1.00 0.11 H new ATOM 0 HG23 VAL A 98 15.308 1.784 -8.611 1.00 0.11 H new ATOM 1537 N ASP A 99 11.459 0.961 -7.983 1.00 0.09 N ATOM 1538 CA ASP A 99 10.698 0.210 -8.976 1.00 0.11 C ATOM 1539 C ASP A 99 10.691 -1.271 -8.601 1.00 0.09 C ATOM 1540 O ASP A 99 10.812 -2.152 -9.448 1.00 0.11 O ATOM 1541 CB ASP A 99 11.270 0.394 -10.385 1.00 0.14 C ATOM 1542 CG ASP A 99 10.375 -0.162 -11.477 1.00 0.31 C ATOM 1543 OD1 ASP A 99 10.744 -1.180 -12.088 1.00 0.53 O ATOM 1544 OD2 ASP A 99 9.286 0.402 -11.714 1.00 0.52 O1- ATOM 0 H ASP A 99 10.878 1.498 -7.339 1.00 0.09 H new ATOM 0 HA ASP A 99 9.678 0.593 -8.983 1.00 0.11 H new ATOM 0 HB2 ASP A 99 11.435 1.456 -10.566 1.00 0.14 H new ATOM 0 HB3 ASP A 99 12.243 -0.093 -10.440 1.00 0.14 H new ATOM 1549 N GLY A 100 10.563 -1.539 -7.308 1.00 0.07 N ATOM 1550 CA GLY A 100 10.546 -2.904 -6.827 1.00 0.08 C ATOM 1551 C GLY A 100 11.886 -3.582 -6.928 1.00 0.08 C ATOM 1552 O GLY A 100 12.021 -4.752 -6.580 1.00 0.10 O ATOM 0 H GLY A 100 10.470 -0.830 -6.581 1.00 0.07 H new ATOM 0 HA2 GLY A 100 10.219 -2.913 -5.787 1.00 0.08 H new ATOM 0 HA3 GLY A 100 9.813 -3.475 -7.397 1.00 0.08 H new ATOM 1556 N VAL A 101 12.871 -2.862 -7.422 1.00 0.08 N ATOM 1557 CA VAL A 101 14.185 -3.404 -7.585 1.00 0.09 C ATOM 1558 C VAL A 101 15.203 -2.504 -6.949 1.00 0.08 C ATOM 1559 O VAL A 101 15.173 -1.287 -7.066 1.00 0.09 O ATOM 1560 CB VAL A 101 14.521 -3.656 -9.062 1.00 0.11 C ATOM 1561 CG1 VAL A 101 14.469 -2.364 -9.871 1.00 0.12 C ATOM 1562 CG2 VAL A 101 15.880 -4.331 -9.185 1.00 0.15 C ATOM 0 H VAL A 101 12.775 -1.891 -7.718 1.00 0.08 H new ATOM 0 HA VAL A 101 14.210 -4.371 -7.082 1.00 0.09 H new ATOM 0 HB VAL A 101 13.767 -4.325 -9.475 1.00 0.11 H new ATOM 0 HG11 VAL A 101 14.712 -2.577 -10.912 1.00 0.12 H new ATOM 0 HG12 VAL A 101 13.468 -1.938 -9.812 1.00 0.12 H new ATOM 0 HG13 VAL A 101 15.191 -1.653 -9.468 1.00 0.12 H new ATOM 0 HG21 VAL A 101 16.106 -4.504 -10.237 1.00 0.15 H new ATOM 0 HG22 VAL A 101 16.646 -3.689 -8.750 1.00 0.15 H new ATOM 0 HG23 VAL A 101 15.862 -5.284 -8.656 1.00 0.15 H new ATOM 1572 N LEU A 102 16.093 -3.148 -6.276 1.00 0.07 N ATOM 1573 CA LEU A 102 17.105 -2.517 -5.497 1.00 0.07 C ATOM 1574 C LEU A 102 18.102 -1.769 -6.364 1.00 0.09 C ATOM 1575 O LEU A 102 18.349 -2.113 -7.521 1.00 0.11 O ATOM 1576 CB LEU A 102 17.798 -3.616 -4.720 1.00 0.07 C ATOM 1577 CG LEU A 102 19.287 -3.416 -4.458 1.00 0.07 C ATOM 1578 CD1 LEU A 102 19.490 -2.437 -3.325 1.00 0.06 C ATOM 1579 CD2 LEU A 102 19.975 -4.728 -4.149 1.00 0.07 C ATOM 0 H LEU A 102 16.139 -4.167 -6.251 1.00 0.07 H new ATOM 0 HA LEU A 102 16.662 -1.775 -4.833 1.00 0.07 H new ATOM 0 HB2 LEU A 102 17.293 -3.729 -3.761 1.00 0.07 H new ATOM 0 HB3 LEU A 102 17.668 -4.553 -5.261 1.00 0.07 H new ATOM 0 HG LEU A 102 19.736 -3.010 -5.365 1.00 0.07 H new ATOM 0 HD11 LEU A 102 20.557 -2.302 -3.147 1.00 0.06 H new ATOM 0 HD12 LEU A 102 19.042 -1.479 -3.588 1.00 0.06 H new ATOM 0 HD13 LEU A 102 19.018 -2.823 -2.422 1.00 0.06 H new ATOM 0 HD21 LEU A 102 21.035 -4.549 -3.967 1.00 0.07 H new ATOM 0 HD22 LEU A 102 19.525 -5.175 -3.262 1.00 0.07 H new ATOM 0 HD23 LEU A 102 19.861 -5.406 -4.994 1.00 0.07 H new ATOM 1591 N ASP A 103 18.665 -0.752 -5.761 1.00 0.09 N ATOM 1592 CA ASP A 103 19.716 0.035 -6.354 1.00 0.11 C ATOM 1593 C ASP A 103 21.005 -0.414 -5.727 1.00 0.11 C ATOM 1594 O ASP A 103 21.384 0.081 -4.691 1.00 0.10 O ATOM 1595 CB ASP A 103 19.543 1.502 -6.011 1.00 0.13 C ATOM 1596 CG ASP A 103 19.969 2.445 -7.118 1.00 0.20 C ATOM 1597 OD1 ASP A 103 19.157 2.697 -8.035 1.00 0.46 O ATOM 1598 OD2 ASP A 103 21.102 2.965 -7.058 1.00 0.48 O1- ATOM 0 H ASP A 103 18.400 -0.442 -4.826 1.00 0.09 H new ATOM 0 HA ASP A 103 19.701 -0.090 -7.437 1.00 0.11 H new ATOM 0 HB2 ASP A 103 18.496 1.688 -5.771 1.00 0.13 H new ATOM 0 HB3 ASP A 103 20.120 1.726 -5.114 1.00 0.13 H new ATOM 1603 N THR A 104 21.666 -1.336 -6.354 1.00 0.12 N ATOM 1604 CA THR A 104 22.903 -1.907 -5.830 1.00 0.14 C ATOM 1605 C THR A 104 23.996 -0.881 -5.858 1.00 0.16 C ATOM 1606 O THR A 104 25.064 -1.029 -5.263 1.00 0.19 O ATOM 1607 CB THR A 104 23.317 -3.113 -6.652 1.00 0.16 C ATOM 1608 OG1 THR A 104 24.035 -2.708 -7.828 1.00 0.20 O ATOM 1609 CG2 THR A 104 22.071 -3.840 -7.066 1.00 0.16 C ATOM 0 H THR A 104 21.375 -1.727 -7.250 1.00 0.12 H new ATOM 0 HA THR A 104 22.730 -2.221 -4.801 1.00 0.14 H new ATOM 0 HB THR A 104 23.968 -3.752 -6.055 1.00 0.16 H new ATOM 0 HG1 THR A 104 24.294 -3.501 -8.342 1.00 0.20 H new ATOM 0 HG21 THR A 104 22.340 -4.714 -7.660 1.00 0.16 H new ATOM 0 HG22 THR A 104 21.524 -4.159 -6.179 1.00 0.16 H new ATOM 0 HG23 THR A 104 21.443 -3.176 -7.661 1.00 0.16 H new ATOM 1617 N ASN A 105 23.682 0.168 -6.561 1.00 0.16 N ATOM 1618 CA ASN A 105 24.551 1.298 -6.706 1.00 0.20 C ATOM 1619 C ASN A 105 24.504 2.125 -5.450 1.00 0.19 C ATOM 1620 O ASN A 105 25.369 2.958 -5.175 1.00 0.26 O ATOM 1621 CB ASN A 105 24.064 2.127 -7.868 1.00 0.26 C ATOM 1622 CG ASN A 105 25.133 2.978 -8.505 1.00 0.37 C ATOM 1623 OD1 ASN A 105 24.983 3.165 -9.791 1.00 0.70 O flip ATOM 1624 ND2 ASN A 105 26.067 3.456 -7.861 1.00 0.90 N flip ATOM 0 H ASN A 105 22.797 0.263 -7.059 1.00 0.16 H new ATOM 0 HA ASN A 105 25.574 0.967 -6.882 1.00 0.20 H new ATOM 0 HB2 ASN A 105 23.644 1.463 -8.624 1.00 0.26 H new ATOM 0 HB3 ASN A 105 23.255 2.773 -7.526 1.00 0.26 H new ATOM 0 HD21 ASN A 105 26.138 3.280 -6.859 1.00 0.90 H new ATOM 0 HD22 ASN A 105 26.770 4.028 -8.330 1.00 0.90 H new ATOM 1631 N ALA A 106 23.471 1.855 -4.697 1.00 0.14 N ATOM 1632 CA ALA A 106 23.163 2.618 -3.494 1.00 0.13 C ATOM 1633 C ALA A 106 24.206 2.452 -2.439 1.00 0.14 C ATOM 1634 O ALA A 106 25.007 1.518 -2.431 1.00 0.20 O ATOM 1635 CB ALA A 106 21.800 2.280 -2.933 1.00 0.10 C ATOM 0 H ALA A 106 22.812 1.101 -4.892 1.00 0.14 H new ATOM 0 HA ALA A 106 23.152 3.664 -3.801 1.00 0.13 H new ATOM 0 HB1 ALA A 106 21.617 2.874 -2.038 1.00 0.10 H new ATOM 0 HB2 ALA A 106 21.035 2.501 -3.677 1.00 0.10 H new ATOM 0 HB3 ALA A 106 21.764 1.221 -2.679 1.00 0.10 H new ATOM 1641 N LYS A 107 24.142 3.383 -1.536 1.00 0.13 N ATOM 1642 CA LYS A 107 25.189 3.635 -0.611 1.00 0.14 C ATOM 1643 C LYS A 107 24.632 3.571 0.781 1.00 0.12 C ATOM 1644 O LYS A 107 24.112 4.561 1.276 1.00 0.12 O ATOM 1645 CB LYS A 107 25.720 5.034 -0.863 1.00 0.17 C ATOM 1646 CG LYS A 107 26.297 5.274 -2.242 1.00 0.25 C ATOM 1647 CD LYS A 107 25.237 5.464 -3.301 1.00 0.80 C ATOM 1648 CE LYS A 107 24.356 6.658 -3.035 1.00 1.20 C ATOM 1649 NZ LYS A 107 23.580 7.036 -4.249 1.00 1.99 N1+ ATOM 0 H LYS A 107 23.338 4.000 -1.425 1.00 0.13 H new ATOM 0 HA LYS A 107 25.985 2.899 -0.726 1.00 0.14 H new ATOM 0 HB2 LYS A 107 24.911 5.746 -0.698 1.00 0.17 H new ATOM 0 HB3 LYS A 107 26.491 5.250 -0.123 1.00 0.17 H new ATOM 0 HG2 LYS A 107 26.936 6.156 -2.214 1.00 0.25 H new ATOM 0 HG3 LYS A 107 26.930 4.430 -2.517 1.00 0.25 H new ATOM 0 HD2 LYS A 107 25.717 5.581 -4.273 1.00 0.80 H new ATOM 0 HD3 LYS A 107 24.620 4.567 -3.356 1.00 0.80 H new ATOM 0 HE2 LYS A 107 23.671 6.433 -2.218 1.00 1.20 H new ATOM 0 HE3 LYS A 107 24.968 7.501 -2.715 1.00 1.20 H new ATOM 0 HZ1 LYS A 107 23.445 8.067 -4.268 1.00 1.99 H new ATOM 0 HZ2 LYS A 107 24.100 6.739 -5.100 1.00 1.99 H new ATOM 0 HZ3 LYS A 107 22.652 6.566 -4.228 1.00 1.99 H new ATOM 1663 N ALA A 108 24.705 2.416 1.393 1.00 0.11 N ATOM 1664 CA ALA A 108 24.206 2.261 2.744 1.00 0.10 C ATOM 1665 C ALA A 108 24.960 3.209 3.664 1.00 0.11 C ATOM 1666 O ALA A 108 26.136 2.998 3.968 1.00 0.13 O ATOM 1667 CB ALA A 108 24.322 0.810 3.190 1.00 0.10 C ATOM 0 H ALA A 108 25.102 1.571 0.983 1.00 0.11 H new ATOM 0 HA ALA A 108 23.148 2.518 2.784 1.00 0.10 H new ATOM 0 HB1 ALA A 108 23.943 0.711 4.207 1.00 0.10 H new ATOM 0 HB2 ALA A 108 23.739 0.176 2.522 1.00 0.10 H new ATOM 0 HB3 ALA A 108 25.367 0.503 3.161 1.00 0.10 H new ATOM 1673 N LYS A 109 24.278 4.295 4.029 1.00 0.11 N ATOM 1674 CA LYS A 109 24.834 5.357 4.855 1.00 0.13 C ATOM 1675 C LYS A 109 25.548 4.844 6.099 1.00 0.15 C ATOM 1676 O LYS A 109 25.347 3.714 6.530 1.00 0.14 O ATOM 1677 CB LYS A 109 23.709 6.285 5.292 1.00 0.14 C ATOM 1678 CG LYS A 109 23.356 7.295 4.233 1.00 0.15 C ATOM 1679 CD LYS A 109 22.301 8.276 4.704 1.00 0.17 C ATOM 1680 CE LYS A 109 20.932 7.638 4.735 1.00 0.16 C ATOM 1681 NZ LYS A 109 19.887 8.583 5.209 1.00 0.26 N1+ ATOM 0 H LYS A 109 23.310 4.460 3.753 1.00 0.11 H new ATOM 0 HA LYS A 109 25.575 5.876 4.246 1.00 0.13 H new ATOM 0 HB2 LYS A 109 22.827 5.693 5.535 1.00 0.14 H new ATOM 0 HB3 LYS A 109 24.004 6.806 6.203 1.00 0.14 H new ATOM 0 HG2 LYS A 109 24.253 7.841 3.942 1.00 0.15 H new ATOM 0 HG3 LYS A 109 22.996 6.776 3.345 1.00 0.15 H new ATOM 0 HD2 LYS A 109 22.558 8.639 5.699 1.00 0.17 H new ATOM 0 HD3 LYS A 109 22.286 9.142 4.043 1.00 0.17 H new ATOM 0 HE2 LYS A 109 20.675 7.284 3.737 1.00 0.16 H new ATOM 0 HE3 LYS A 109 20.954 6.765 5.387 1.00 0.16 H new ATOM 0 HZ1 LYS A 109 19.021 8.055 5.441 1.00 0.26 H new ATOM 0 HZ2 LYS A 109 20.227 9.080 6.057 1.00 0.26 H new ATOM 0 HZ3 LYS A 109 19.680 9.275 4.461 1.00 0.26 H new ATOM 1695 N SER A 110 26.338 5.721 6.705 1.00 0.19 N ATOM 1696 CA SER A 110 26.997 5.428 7.973 1.00 0.22 C ATOM 1697 C SER A 110 25.976 5.372 9.096 1.00 0.23 C ATOM 1698 O SER A 110 26.306 5.140 10.258 1.00 0.26 O ATOM 1699 CB SER A 110 28.046 6.490 8.275 1.00 0.27 C ATOM 1700 OG SER A 110 28.912 6.677 7.168 1.00 0.29 O ATOM 0 H SER A 110 26.540 6.650 6.335 1.00 0.19 H new ATOM 0 HA SER A 110 27.487 4.458 7.896 1.00 0.22 H new ATOM 0 HB2 SER A 110 27.555 7.432 8.521 1.00 0.27 H new ATOM 0 HB3 SER A 110 28.626 6.195 9.150 1.00 0.27 H new ATOM 0 HG SER A 110 29.576 7.365 7.385 1.00 0.29 H new ATOM 1706 N ASP A 111 24.735 5.587 8.720 1.00 0.21 N ATOM 1707 CA ASP A 111 23.636 5.623 9.649 1.00 0.23 C ATOM 1708 C ASP A 111 22.704 4.462 9.361 1.00 0.19 C ATOM 1709 O ASP A 111 21.863 4.112 10.190 1.00 0.21 O ATOM 1710 CB ASP A 111 22.898 6.952 9.520 1.00 0.28 C ATOM 1711 CG ASP A 111 21.705 7.061 10.449 1.00 0.77 C ATOM 1712 OD1 ASP A 111 20.569 6.795 9.999 1.00 1.51 O ATOM 1713 OD2 ASP A 111 21.888 7.416 11.629 1.00 0.70 O1- ATOM 0 H ASP A 111 24.461 5.743 7.750 1.00 0.21 H new ATOM 0 HA ASP A 111 24.008 5.534 10.670 1.00 0.23 H new ATOM 0 HB2 ASP A 111 23.590 7.767 9.730 1.00 0.28 H new ATOM 0 HB3 ASP A 111 22.562 7.076 8.490 1.00 0.28 H new ATOM 1718 N ALA A 112 22.856 3.878 8.161 1.00 0.14 N ATOM 1719 CA ALA A 112 22.106 2.695 7.783 1.00 0.11 C ATOM 1720 C ALA A 112 22.081 1.675 8.898 1.00 0.12 C ATOM 1721 O ALA A 112 23.099 1.128 9.324 1.00 0.15 O ATOM 1722 CB ALA A 112 22.666 2.061 6.528 1.00 0.10 C ATOM 0 H ALA A 112 23.496 4.216 7.442 1.00 0.14 H new ATOM 0 HA ALA A 112 21.085 3.022 7.585 1.00 0.11 H new ATOM 0 HB1 ALA A 112 22.080 1.178 6.274 1.00 0.10 H new ATOM 0 HB2 ALA A 112 22.619 2.776 5.707 1.00 0.10 H new ATOM 0 HB3 ALA A 112 23.703 1.772 6.698 1.00 0.10 H new ATOM 1728 N LYS A 113 20.888 1.465 9.352 1.00 0.11 N ATOM 1729 CA LYS A 113 20.579 0.545 10.397 1.00 0.13 C ATOM 1730 C LYS A 113 19.346 -0.224 9.989 1.00 0.12 C ATOM 1731 O LYS A 113 18.224 0.275 10.067 1.00 0.13 O ATOM 1732 CB LYS A 113 20.330 1.315 11.669 1.00 0.15 C ATOM 1733 CG LYS A 113 21.016 0.717 12.877 1.00 0.24 C ATOM 1734 CD LYS A 113 20.729 1.527 14.131 1.00 0.34 C ATOM 1735 CE LYS A 113 21.348 0.893 15.365 1.00 1.46 C ATOM 1736 NZ LYS A 113 20.727 -0.418 15.688 1.00 2.22 N1+ ATOM 0 H LYS A 113 20.068 1.951 8.989 1.00 0.11 H new ATOM 0 HA LYS A 113 21.401 -0.150 10.568 1.00 0.13 H new ATOM 0 HB2 LYS A 113 20.673 2.341 11.537 1.00 0.15 H new ATOM 0 HB3 LYS A 113 19.257 1.359 11.854 1.00 0.15 H new ATOM 0 HG2 LYS A 113 20.678 -0.310 13.019 1.00 0.24 H new ATOM 0 HG3 LYS A 113 22.092 0.678 12.705 1.00 0.24 H new ATOM 0 HD2 LYS A 113 21.118 2.538 14.008 1.00 0.34 H new ATOM 0 HD3 LYS A 113 19.651 1.614 14.269 1.00 0.34 H new ATOM 0 HE2 LYS A 113 22.418 0.758 15.205 1.00 1.46 H new ATOM 0 HE3 LYS A 113 21.235 1.567 16.214 1.00 1.46 H new ATOM 0 HZ1 LYS A 113 21.027 -0.720 16.637 1.00 2.22 H new ATOM 0 HZ2 LYS A 113 19.691 -0.326 15.666 1.00 2.22 H new ATOM 0 HZ3 LYS A 113 21.027 -1.126 14.988 1.00 2.22 H new ATOM 1750 N PHE A 114 19.563 -1.426 9.537 1.00 0.11 N ATOM 1751 CA PHE A 114 18.525 -2.171 8.865 1.00 0.10 C ATOM 1752 C PHE A 114 17.672 -2.999 9.793 1.00 0.12 C ATOM 1753 O PHE A 114 18.068 -3.363 10.900 1.00 0.15 O ATOM 1754 CB PHE A 114 19.126 -3.049 7.798 1.00 0.08 C ATOM 1755 CG PHE A 114 19.625 -2.258 6.649 1.00 0.07 C ATOM 1756 CD1 PHE A 114 20.913 -1.764 6.657 1.00 0.07 C ATOM 1757 CD2 PHE A 114 18.815 -2.014 5.561 1.00 0.05 C ATOM 1758 CE1 PHE A 114 21.385 -1.039 5.600 1.00 0.07 C ATOM 1759 CE2 PHE A 114 19.282 -1.286 4.498 1.00 0.05 C ATOM 1760 CZ PHE A 114 20.537 -0.780 4.514 1.00 0.06 C ATOM 0 H PHE A 114 20.453 -1.917 9.620 1.00 0.11 H new ATOM 0 HA PHE A 114 17.861 -1.431 8.417 1.00 0.10 H new ATOM 0 HB2 PHE A 114 19.946 -3.628 8.223 1.00 0.08 H new ATOM 0 HB3 PHE A 114 18.378 -3.762 7.451 1.00 0.08 H new ATOM 0 HD1 PHE A 114 21.553 -1.952 7.506 1.00 0.07 H new ATOM 0 HD2 PHE A 114 17.806 -2.399 5.546 1.00 0.05 H new ATOM 0 HE1 PHE A 114 22.400 -0.669 5.601 1.00 0.07 H new ATOM 0 HE2 PHE A 114 18.645 -1.115 3.643 1.00 0.05 H new ATOM 0 HZ PHE A 114 20.886 -0.176 3.689 1.00 0.06 H new ATOM 1770 N THR A 115 16.481 -3.262 9.305 1.00 0.12 N ATOM 1771 CA THR A 115 15.545 -4.151 9.930 1.00 0.13 C ATOM 1772 C THR A 115 15.095 -5.153 8.896 1.00 0.13 C ATOM 1773 O THR A 115 14.852 -4.790 7.744 1.00 0.13 O ATOM 1774 CB THR A 115 14.340 -3.391 10.516 1.00 0.15 C ATOM 1775 OG1 THR A 115 14.025 -2.253 9.702 1.00 0.15 O ATOM 1776 CG2 THR A 115 14.626 -2.937 11.938 1.00 0.20 C ATOM 0 H THR A 115 16.133 -2.850 8.439 1.00 0.12 H new ATOM 0 HA THR A 115 16.028 -4.658 10.766 1.00 0.13 H new ATOM 0 HB THR A 115 13.488 -4.071 10.530 1.00 0.15 H new ATOM 0 HG1 THR A 115 13.257 -1.780 10.084 1.00 0.15 H new ATOM 0 HG21 THR A 115 13.761 -2.403 12.330 1.00 0.20 H new ATOM 0 HG22 THR A 115 14.830 -3.806 12.563 1.00 0.20 H new ATOM 0 HG23 THR A 115 15.493 -2.276 11.942 1.00 0.20 H new ATOM 1784 N ASP A 116 15.059 -6.410 9.291 1.00 0.16 N ATOM 1785 CA ASP A 116 14.593 -7.479 8.427 1.00 0.18 C ATOM 1786 C ASP A 116 13.107 -7.355 8.246 1.00 0.17 C ATOM 1787 O ASP A 116 12.318 -8.160 8.738 1.00 0.23 O ATOM 1788 CB ASP A 116 14.950 -8.833 9.021 1.00 0.24 C ATOM 1789 CG ASP A 116 16.360 -9.271 8.681 1.00 0.80 C ATOM 1790 OD1 ASP A 116 17.302 -8.872 9.400 1.00 1.36 O ATOM 1791 OD2 ASP A 116 16.541 -10.013 7.695 1.00 0.88 O1- ATOM 0 H ASP A 116 15.351 -6.720 10.218 1.00 0.16 H new ATOM 0 HA ASP A 116 15.080 -7.399 7.455 1.00 0.18 H new ATOM 0 HB2 ASP A 116 14.839 -8.790 10.105 1.00 0.24 H new ATOM 0 HB3 ASP A 116 14.245 -9.581 8.658 1.00 0.24 H new ATOM 1796 N ILE A 117 12.752 -6.314 7.546 1.00 0.14 N ATOM 1797 CA ILE A 117 11.386 -5.930 7.382 1.00 0.13 C ATOM 1798 C ILE A 117 10.636 -6.890 6.515 1.00 0.15 C ATOM 1799 O ILE A 117 11.007 -7.153 5.371 1.00 0.18 O ATOM 1800 CB ILE A 117 11.266 -4.521 6.810 1.00 0.12 C ATOM 1801 CG1 ILE A 117 11.830 -3.549 7.827 1.00 0.12 C ATOM 1802 CG2 ILE A 117 9.815 -4.187 6.472 1.00 0.12 C ATOM 1803 CD1 ILE A 117 11.538 -2.101 7.513 1.00 0.12 C ATOM 0 H ILE A 117 13.415 -5.703 7.069 1.00 0.14 H new ATOM 0 HA ILE A 117 10.941 -5.945 8.377 1.00 0.13 H new ATOM 0 HB ILE A 117 11.830 -4.449 5.880 1.00 0.12 H new ATOM 0 HG12 ILE A 117 11.422 -3.788 8.809 1.00 0.12 H new ATOM 0 HG13 ILE A 117 12.909 -3.687 7.888 1.00 0.12 H new ATOM 0 HG21 ILE A 117 9.759 -3.177 6.066 1.00 0.12 H new ATOM 0 HG22 ILE A 117 9.441 -4.896 5.733 1.00 0.12 H new ATOM 0 HG23 ILE A 117 9.207 -4.249 7.375 1.00 0.12 H new ATOM 0 HD11 ILE A 117 11.973 -1.466 8.285 1.00 0.12 H new ATOM 0 HD12 ILE A 117 11.970 -1.844 6.546 1.00 0.12 H new ATOM 0 HD13 ILE A 117 10.460 -1.946 7.481 1.00 0.12 H new ATOM 1815 N LYS A 118 9.608 -7.448 7.091 1.00 0.14 N ATOM 1816 CA LYS A 118 8.648 -8.181 6.325 1.00 0.16 C ATOM 1817 C LYS A 118 7.366 -7.425 6.234 1.00 0.14 C ATOM 1818 O LYS A 118 6.653 -7.209 7.215 1.00 0.22 O ATOM 1819 CB LYS A 118 8.428 -9.559 6.891 1.00 0.23 C ATOM 1820 CG LYS A 118 9.689 -10.359 6.838 1.00 0.30 C ATOM 1821 CD LYS A 118 10.011 -10.824 5.425 1.00 0.38 C ATOM 1822 CE LYS A 118 11.208 -11.764 5.394 1.00 1.10 C ATOM 1823 NZ LYS A 118 10.960 -13.019 6.149 1.00 1.87 N1+ ATOM 0 H LYS A 118 9.416 -7.407 8.092 1.00 0.14 H new ATOM 0 HA LYS A 118 9.045 -8.305 5.317 1.00 0.16 H new ATOM 0 HB2 LYS A 118 8.083 -9.483 7.922 1.00 0.23 H new ATOM 0 HB3 LYS A 118 7.645 -10.068 6.329 1.00 0.23 H new ATOM 0 HG2 LYS A 118 10.515 -9.759 7.219 1.00 0.30 H new ATOM 0 HG3 LYS A 118 9.596 -11.226 7.492 1.00 0.30 H new ATOM 0 HD2 LYS A 118 9.142 -11.329 5.002 1.00 0.38 H new ATOM 0 HD3 LYS A 118 10.214 -9.958 4.795 1.00 0.38 H new ATOM 0 HE2 LYS A 118 11.449 -12.007 4.359 1.00 1.10 H new ATOM 0 HE3 LYS A 118 12.077 -11.256 5.813 1.00 1.10 H new ATOM 0 HZ1 LYS A 118 11.681 -13.724 5.896 1.00 1.87 H new ATOM 0 HZ2 LYS A 118 11.008 -12.825 7.170 1.00 1.87 H new ATOM 0 HZ3 LYS A 118 10.017 -13.387 5.910 1.00 1.87 H new ATOM 1837 N THR A 119 7.113 -7.010 5.036 1.00 0.10 N ATOM 1838 CA THR A 119 5.905 -6.329 4.687 1.00 0.09 C ATOM 1839 C THR A 119 4.833 -7.346 4.447 1.00 0.12 C ATOM 1840 O THR A 119 3.637 -7.044 4.443 1.00 0.16 O ATOM 1841 CB THR A 119 6.134 -5.557 3.400 1.00 0.07 C ATOM 1842 OG1 THR A 119 6.395 -6.468 2.329 1.00 0.08 O ATOM 1843 CG2 THR A 119 7.311 -4.651 3.558 1.00 0.06 C ATOM 0 H THR A 119 7.754 -7.137 4.253 1.00 0.10 H new ATOM 0 HA THR A 119 5.612 -5.650 5.488 1.00 0.09 H new ATOM 0 HB THR A 119 5.242 -4.971 3.177 1.00 0.07 H new ATOM 0 HG1 THR A 119 7.288 -6.856 2.440 1.00 0.08 H new ATOM 0 HG21 THR A 119 7.472 -4.099 2.632 1.00 0.06 H new ATOM 0 HG22 THR A 119 7.124 -3.950 4.371 1.00 0.06 H new ATOM 0 HG23 THR A 119 8.198 -5.243 3.786 1.00 0.06 H new ATOM 1851 N GLY A 120 5.283 -8.569 4.239 1.00 0.13 N ATOM 1852 CA GLY A 120 4.387 -9.584 3.796 1.00 0.14 C ATOM 1853 C GLY A 120 4.429 -9.729 2.291 1.00 0.13 C ATOM 1854 O GLY A 120 3.937 -10.711 1.734 1.00 0.18 O ATOM 0 H GLY A 120 6.250 -8.867 4.371 1.00 0.13 H new ATOM 0 HA2 GLY A 120 4.649 -10.533 4.263 1.00 0.14 H new ATOM 0 HA3 GLY A 120 3.373 -9.342 4.113 1.00 0.14 H new ATOM 1858 N ASN A 121 5.012 -8.736 1.625 1.00 0.10 N ATOM 1859 CA ASN A 121 5.208 -8.797 0.191 1.00 0.10 C ATOM 1860 C ASN A 121 6.555 -9.415 -0.094 1.00 0.16 C ATOM 1861 O ASN A 121 7.521 -8.708 -0.294 1.00 0.30 O ATOM 1862 CB ASN A 121 5.142 -7.397 -0.424 1.00 0.11 C ATOM 1863 CG ASN A 121 5.188 -7.411 -1.933 1.00 0.16 C ATOM 1864 OD1 ASN A 121 4.922 -8.428 -2.575 1.00 0.45 O ATOM 1865 ND2 ASN A 121 5.488 -6.261 -2.506 1.00 0.13 N ATOM 0 H ASN A 121 5.355 -7.881 2.062 1.00 0.10 H new ATOM 0 HA ASN A 121 4.417 -9.403 -0.251 1.00 0.10 H new ATOM 0 HB2 ASN A 121 4.224 -6.907 -0.099 1.00 0.11 H new ATOM 0 HB3 ASN A 121 5.973 -6.801 -0.046 1.00 0.11 H new ATOM 0 HD21 ASN A 121 5.507 -6.188 -3.523 1.00 0.13 H new ATOM 0 HD22 ASN A 121 5.701 -5.445 -1.932 1.00 0.13 H new ATOM 1872 N THR A 122 6.604 -10.735 -0.074 1.00 0.15 N ATOM 1873 CA THR A 122 7.854 -11.480 -0.114 1.00 0.16 C ATOM 1874 C THR A 122 8.862 -10.935 -1.101 1.00 0.12 C ATOM 1875 O THR A 122 9.960 -10.602 -0.709 1.00 0.11 O ATOM 1876 CB THR A 122 7.591 -12.928 -0.459 1.00 0.20 C ATOM 1877 OG1 THR A 122 6.613 -13.475 0.436 1.00 0.26 O ATOM 1878 CG2 THR A 122 8.877 -13.725 -0.393 1.00 0.19 C ATOM 0 H THR A 122 5.774 -11.326 -0.029 1.00 0.15 H new ATOM 0 HA THR A 122 8.282 -11.380 0.883 1.00 0.16 H new ATOM 0 HB THR A 122 7.204 -12.985 -1.476 1.00 0.20 H new ATOM 0 HG1 THR A 122 6.447 -14.413 0.205 1.00 0.26 H new ATOM 0 HG21 THR A 122 8.673 -14.766 -0.644 1.00 0.19 H new ATOM 0 HG22 THR A 122 9.596 -13.315 -1.102 1.00 0.19 H new ATOM 0 HG23 THR A 122 9.289 -13.668 0.615 1.00 0.19 H new ATOM 1886 N GLU A 123 8.495 -10.856 -2.366 1.00 0.14 N ATOM 1887 CA GLU A 123 9.395 -10.375 -3.394 1.00 0.14 C ATOM 1888 C GLU A 123 9.944 -9.020 -3.018 1.00 0.11 C ATOM 1889 O GLU A 123 11.109 -8.735 -3.244 1.00 0.15 O ATOM 1890 CB GLU A 123 8.657 -10.293 -4.715 1.00 0.21 C ATOM 1891 CG GLU A 123 7.787 -11.505 -4.969 1.00 0.30 C ATOM 1892 CD GLU A 123 7.958 -12.080 -6.358 1.00 1.16 C ATOM 1893 OE1 GLU A 123 9.000 -12.715 -6.625 1.00 1.66 O ATOM 1894 OE2 GLU A 123 7.052 -11.889 -7.198 1.00 1.46 O1- ATOM 0 H GLU A 123 7.571 -11.122 -2.707 1.00 0.14 H new ATOM 0 HA GLU A 123 10.229 -11.069 -3.492 1.00 0.14 H new ATOM 0 HB2 GLU A 123 8.037 -9.396 -4.726 1.00 0.21 H new ATOM 0 HB3 GLU A 123 9.379 -10.192 -5.525 1.00 0.21 H new ATOM 0 HG2 GLU A 123 8.022 -12.274 -4.233 1.00 0.30 H new ATOM 0 HG3 GLU A 123 6.742 -11.232 -4.822 1.00 0.30 H new ATOM 1901 N LEU A 124 9.106 -8.222 -2.386 1.00 0.09 N ATOM 1902 CA LEU A 124 9.518 -6.937 -1.882 1.00 0.07 C ATOM 1903 C LEU A 124 10.426 -7.142 -0.708 1.00 0.08 C ATOM 1904 O LEU A 124 11.456 -6.516 -0.606 1.00 0.08 O ATOM 1905 CB LEU A 124 8.331 -6.143 -1.410 1.00 0.07 C ATOM 1906 CG LEU A 124 8.698 -5.013 -0.481 1.00 0.05 C ATOM 1907 CD1 LEU A 124 9.446 -3.958 -1.237 1.00 0.04 C ATOM 1908 CD2 LEU A 124 7.475 -4.455 0.170 1.00 0.05 C ATOM 0 H LEU A 124 8.127 -8.449 -2.211 1.00 0.09 H new ATOM 0 HA LEU A 124 10.022 -6.399 -2.685 1.00 0.07 H new ATOM 0 HB2 LEU A 124 7.808 -5.737 -2.275 1.00 0.07 H new ATOM 0 HB3 LEU A 124 7.636 -6.811 -0.901 1.00 0.07 H new ATOM 0 HG LEU A 124 9.347 -5.392 0.309 1.00 0.05 H new ATOM 0 HD11 LEU A 124 9.709 -3.144 -0.562 1.00 0.04 H new ATOM 0 HD12 LEU A 124 10.355 -4.388 -1.658 1.00 0.04 H new ATOM 0 HD13 LEU A 124 8.819 -3.574 -2.042 1.00 0.04 H new ATOM 0 HD21 LEU A 124 7.757 -3.641 0.837 1.00 0.05 H new ATOM 0 HD22 LEU A 124 6.795 -4.079 -0.595 1.00 0.05 H new ATOM 0 HD23 LEU A 124 6.979 -5.238 0.743 1.00 0.05 H new ATOM 1920 N ASP A 125 10.019 -8.036 0.172 1.00 0.09 N ATOM 1921 CA ASP A 125 10.767 -8.370 1.358 1.00 0.12 C ATOM 1922 C ASP A 125 12.156 -8.818 0.958 1.00 0.12 C ATOM 1923 O ASP A 125 13.138 -8.598 1.666 1.00 0.19 O ATOM 1924 CB ASP A 125 10.029 -9.475 2.123 1.00 0.21 C ATOM 1925 CG ASP A 125 8.757 -8.981 2.793 1.00 0.97 C ATOM 1926 OD1 ASP A 125 7.889 -9.817 3.123 1.00 1.49 O ATOM 1927 OD2 ASP A 125 8.609 -7.756 2.979 1.00 1.21 O1- ATOM 0 H ASP A 125 9.146 -8.556 0.078 1.00 0.09 H new ATOM 0 HA ASP A 125 10.858 -7.501 2.009 1.00 0.12 H new ATOM 0 HB2 ASP A 125 9.781 -10.283 1.435 1.00 0.21 H new ATOM 0 HB3 ASP A 125 10.694 -9.893 2.879 1.00 0.21 H new ATOM 1932 N LYS A 126 12.215 -9.439 -0.204 1.00 0.10 N ATOM 1933 CA LYS A 126 13.454 -9.864 -0.797 1.00 0.10 C ATOM 1934 C LYS A 126 14.195 -8.726 -1.484 1.00 0.11 C ATOM 1935 O LYS A 126 15.395 -8.820 -1.706 1.00 0.17 O ATOM 1936 CB LYS A 126 13.161 -10.992 -1.781 1.00 0.11 C ATOM 1937 CG LYS A 126 12.289 -12.083 -1.188 1.00 0.13 C ATOM 1938 CD LYS A 126 12.237 -13.334 -2.059 1.00 0.18 C ATOM 1939 CE LYS A 126 13.615 -13.937 -2.301 1.00 0.62 C ATOM 1940 NZ LYS A 126 13.559 -15.106 -3.220 1.00 1.29 N1+ ATOM 0 H LYS A 126 11.392 -9.662 -0.763 1.00 0.10 H new ATOM 0 HA LYS A 126 14.112 -10.217 -0.003 1.00 0.10 H new ATOM 0 HB2 LYS A 126 12.669 -10.580 -2.662 1.00 0.11 H new ATOM 0 HB3 LYS A 126 14.102 -11.428 -2.116 1.00 0.11 H new ATOM 0 HG2 LYS A 126 12.667 -12.348 -0.201 1.00 0.13 H new ATOM 0 HG3 LYS A 126 11.278 -11.699 -1.050 1.00 0.13 H new ATOM 0 HD2 LYS A 126 11.598 -14.077 -1.583 1.00 0.18 H new ATOM 0 HD3 LYS A 126 11.779 -13.087 -3.017 1.00 0.18 H new ATOM 0 HE2 LYS A 126 14.274 -13.177 -2.721 1.00 0.62 H new ATOM 0 HE3 LYS A 126 14.048 -14.245 -1.349 1.00 0.62 H new ATOM 0 HZ1 LYS A 126 14.517 -15.486 -3.357 1.00 1.29 H new ATOM 0 HZ2 LYS A 126 12.951 -15.842 -2.808 1.00 1.29 H new ATOM 0 HZ3 LYS A 126 13.170 -14.808 -4.137 1.00 1.29 H new ATOM 1954 N VAL A 127 13.509 -7.644 -1.797 1.00 0.08 N ATOM 1955 CA VAL A 127 14.163 -6.511 -2.404 1.00 0.07 C ATOM 1956 C VAL A 127 14.533 -5.516 -1.325 1.00 0.06 C ATOM 1957 O VAL A 127 15.519 -4.793 -1.430 1.00 0.06 O ATOM 1958 CB VAL A 127 13.296 -5.823 -3.457 1.00 0.07 C ATOM 1959 CG1 VAL A 127 14.085 -4.724 -4.135 1.00 0.07 C ATOM 1960 CG2 VAL A 127 12.806 -6.820 -4.485 1.00 0.09 C ATOM 0 H VAL A 127 12.508 -7.530 -1.641 1.00 0.08 H new ATOM 0 HA VAL A 127 15.053 -6.880 -2.913 1.00 0.07 H new ATOM 0 HB VAL A 127 12.428 -5.389 -2.960 1.00 0.07 H new ATOM 0 HG11 VAL A 127 13.461 -4.238 -4.885 1.00 0.07 H new ATOM 0 HG12 VAL A 127 14.399 -3.990 -3.393 1.00 0.07 H new ATOM 0 HG13 VAL A 127 14.964 -5.152 -4.617 1.00 0.07 H new ATOM 0 HG21 VAL A 127 12.191 -6.307 -5.225 1.00 0.09 H new ATOM 0 HG22 VAL A 127 13.660 -7.281 -4.981 1.00 0.09 H new ATOM 0 HG23 VAL A 127 12.214 -7.590 -3.991 1.00 0.09 H new ATOM 1970 N LEU A 128 13.733 -5.515 -0.274 1.00 0.06 N ATOM 1971 CA LEU A 128 14.038 -4.777 0.930 1.00 0.05 C ATOM 1972 C LEU A 128 15.399 -5.228 1.371 1.00 0.06 C ATOM 1973 O LEU A 128 16.316 -4.458 1.636 1.00 0.06 O ATOM 1974 CB LEU A 128 13.057 -5.155 2.024 1.00 0.06 C ATOM 1975 CG LEU A 128 11.605 -4.875 1.718 1.00 0.06 C ATOM 1976 CD1 LEU A 128 10.744 -5.174 2.931 1.00 0.07 C ATOM 1977 CD2 LEU A 128 11.432 -3.440 1.271 1.00 0.06 C ATOM 0 H LEU A 128 12.852 -6.028 -0.235 1.00 0.06 H new ATOM 0 HA LEU A 128 13.988 -3.704 0.746 1.00 0.05 H new ATOM 0 HB2 LEU A 128 13.167 -6.219 2.236 1.00 0.06 H new ATOM 0 HB3 LEU A 128 13.329 -4.619 2.933 1.00 0.06 H new ATOM 0 HG LEU A 128 11.283 -5.526 0.905 1.00 0.06 H new ATOM 0 HD11 LEU A 128 9.700 -4.968 2.696 1.00 0.07 H new ATOM 0 HD12 LEU A 128 10.854 -6.223 3.205 1.00 0.07 H new ATOM 0 HD13 LEU A 128 11.059 -4.546 3.765 1.00 0.07 H new ATOM 0 HD21 LEU A 128 10.381 -3.251 1.053 1.00 0.06 H new ATOM 0 HD22 LEU A 128 11.765 -2.769 2.063 1.00 0.06 H new ATOM 0 HD23 LEU A 128 12.025 -3.264 0.374 1.00 0.06 H new ATOM 1989 N ASP A 129 15.471 -6.541 1.370 1.00 0.06 N ATOM 1990 CA ASP A 129 16.633 -7.315 1.755 1.00 0.07 C ATOM 1991 C ASP A 129 17.821 -6.988 0.905 1.00 0.07 C ATOM 1992 O ASP A 129 18.935 -6.825 1.381 1.00 0.07 O ATOM 1993 CB ASP A 129 16.302 -8.752 1.482 1.00 0.10 C ATOM 1994 CG ASP A 129 16.740 -9.695 2.579 1.00 0.17 C ATOM 1995 OD1 ASP A 129 17.770 -10.380 2.411 1.00 0.37 O ATOM 1996 OD2 ASP A 129 16.049 -9.761 3.617 1.00 0.35 O1- ATOM 0 H ASP A 129 14.685 -7.126 1.088 1.00 0.06 H new ATOM 0 HA ASP A 129 16.869 -7.104 2.798 1.00 0.07 H new ATOM 0 HB2 ASP A 129 15.225 -8.847 1.341 1.00 0.10 H new ATOM 0 HB3 ASP A 129 16.774 -9.053 0.546 1.00 0.10 H new ATOM 2001 N LYS A 130 17.535 -6.968 -0.373 1.00 0.07 N ATOM 2002 CA LYS A 130 18.468 -6.641 -1.418 1.00 0.07 C ATOM 2003 C LYS A 130 19.259 -5.431 -1.042 1.00 0.06 C ATOM 2004 O LYS A 130 20.477 -5.394 -1.159 1.00 0.07 O ATOM 2005 CB LYS A 130 17.616 -6.384 -2.633 1.00 0.08 C ATOM 2006 CG LYS A 130 17.726 -7.411 -3.735 1.00 0.12 C ATOM 2007 CD LYS A 130 17.987 -8.785 -3.180 1.00 0.15 C ATOM 2008 CE LYS A 130 17.684 -9.871 -4.200 1.00 1.00 C ATOM 2009 NZ LYS A 130 18.529 -9.756 -5.416 1.00 1.66 N1+ ATOM 0 H LYS A 130 16.604 -7.189 -0.727 1.00 0.07 H new ATOM 0 HA LYS A 130 19.191 -7.436 -1.599 1.00 0.07 H new ATOM 0 HB2 LYS A 130 16.574 -6.325 -2.318 1.00 0.08 H new ATOM 0 HB3 LYS A 130 17.881 -5.409 -3.041 1.00 0.08 H new ATOM 0 HG2 LYS A 130 16.805 -7.421 -4.318 1.00 0.12 H new ATOM 0 HG3 LYS A 130 18.531 -7.133 -4.415 1.00 0.12 H new ATOM 0 HD2 LYS A 130 19.029 -8.859 -2.868 1.00 0.15 H new ATOM 0 HD3 LYS A 130 17.376 -8.940 -2.291 1.00 0.15 H new ATOM 0 HE2 LYS A 130 17.840 -10.848 -3.743 1.00 1.00 H new ATOM 0 HE3 LYS A 130 16.633 -9.816 -4.484 1.00 1.00 H new ATOM 0 HZ1 LYS A 130 18.346 -10.565 -6.044 1.00 1.66 H new ATOM 0 HZ2 LYS A 130 18.301 -8.872 -5.915 1.00 1.66 H new ATOM 0 HZ3 LYS A 130 19.532 -9.750 -5.142 1.00 1.66 H new ATOM 2023 N ALA A 131 18.546 -4.477 -0.527 1.00 0.06 N ATOM 2024 CA ALA A 131 19.137 -3.233 -0.112 1.00 0.05 C ATOM 2025 C ALA A 131 19.979 -3.450 1.114 1.00 0.05 C ATOM 2026 O ALA A 131 21.135 -3.073 1.169 1.00 0.05 O ATOM 2027 CB ALA A 131 18.062 -2.236 0.191 1.00 0.04 C ATOM 0 H ALA A 131 17.538 -4.534 -0.381 1.00 0.06 H new ATOM 0 HA ALA A 131 19.765 -2.854 -0.918 1.00 0.05 H new ATOM 0 HB1 ALA A 131 18.516 -1.296 0.505 1.00 0.04 H new ATOM 0 HB2 ALA A 131 17.459 -2.068 -0.702 1.00 0.04 H new ATOM 0 HB3 ALA A 131 17.427 -2.617 0.991 1.00 0.04 H new ATOM 2033 N ILE A 132 19.379 -4.067 2.104 1.00 0.05 N ATOM 2034 CA ILE A 132 20.074 -4.434 3.315 1.00 0.06 C ATOM 2035 C ILE A 132 21.333 -5.204 3.016 1.00 0.08 C ATOM 2036 O ILE A 132 22.271 -5.224 3.809 1.00 0.09 O ATOM 2037 CB ILE A 132 19.183 -5.309 4.176 1.00 0.07 C ATOM 2038 CG1 ILE A 132 17.778 -4.735 4.109 1.00 0.06 C ATOM 2039 CG2 ILE A 132 19.702 -5.389 5.605 1.00 0.08 C ATOM 2040 CD1 ILE A 132 16.848 -5.143 5.222 1.00 0.07 C ATOM 0 H ILE A 132 18.393 -4.329 2.093 1.00 0.05 H new ATOM 0 HA ILE A 132 20.331 -3.511 3.835 1.00 0.06 H new ATOM 0 HB ILE A 132 19.179 -6.334 3.805 1.00 0.07 H new ATOM 0 HG12 ILE A 132 17.850 -3.647 4.102 1.00 0.06 H new ATOM 0 HG13 ILE A 132 17.330 -5.031 3.160 1.00 0.06 H new ATOM 0 HG21 ILE A 132 19.042 -6.023 6.197 1.00 0.08 H new ATOM 0 HG22 ILE A 132 20.707 -5.812 5.604 1.00 0.08 H new ATOM 0 HG23 ILE A 132 19.730 -4.389 6.039 1.00 0.08 H new ATOM 0 HD11 ILE A 132 15.875 -4.675 5.073 1.00 0.07 H new ATOM 0 HD12 ILE A 132 16.734 -6.227 5.222 1.00 0.07 H new ATOM 0 HD13 ILE A 132 17.262 -4.822 6.178 1.00 0.07 H new ATOM 2052 N SER A 133 21.346 -5.830 1.865 1.00 0.08 N ATOM 2053 CA SER A 133 22.446 -6.630 1.470 1.00 0.10 C ATOM 2054 C SER A 133 23.558 -5.754 0.895 1.00 0.08 C ATOM 2055 O SER A 133 24.704 -6.176 0.755 1.00 0.11 O ATOM 2056 CB SER A 133 21.945 -7.648 0.491 1.00 0.13 C ATOM 2057 OG SER A 133 21.122 -8.608 1.131 1.00 1.33 O ATOM 0 H SER A 133 20.587 -5.790 1.185 1.00 0.08 H new ATOM 0 HA SER A 133 22.881 -7.151 2.323 1.00 0.10 H new ATOM 0 HB2 SER A 133 21.383 -7.151 -0.300 1.00 0.13 H new ATOM 0 HB3 SER A 133 22.790 -8.147 0.016 1.00 0.13 H new ATOM 0 HG SER A 133 20.251 -8.208 1.336 1.00 1.33 H new ATOM 2063 N LEU A 134 23.187 -4.526 0.557 1.00 0.08 N ATOM 2064 CA LEU A 134 24.135 -3.471 0.249 1.00 0.08 C ATOM 2065 C LEU A 134 24.715 -2.943 1.555 1.00 0.08 C ATOM 2066 O LEU A 134 25.840 -2.442 1.597 1.00 0.10 O ATOM 2067 CB LEU A 134 23.447 -2.338 -0.499 1.00 0.07 C ATOM 2068 CG LEU A 134 23.253 -2.479 -2.007 1.00 0.08 C ATOM 2069 CD1 LEU A 134 22.600 -3.784 -2.395 1.00 0.08 C ATOM 2070 CD2 LEU A 134 22.436 -1.307 -2.483 1.00 0.08 C ATOM 0 H LEU A 134 22.212 -4.235 0.489 1.00 0.08 H new ATOM 0 HA LEU A 134 24.928 -3.870 -0.384 1.00 0.08 H new ATOM 0 HB2 LEU A 134 22.465 -2.191 -0.050 1.00 0.07 H new ATOM 0 HB3 LEU A 134 24.018 -1.427 -0.321 1.00 0.07 H new ATOM 0 HG LEU A 134 24.232 -2.486 -2.486 1.00 0.08 H new ATOM 0 HD11 LEU A 134 22.488 -3.827 -3.478 1.00 0.08 H new ATOM 0 HD12 LEU A 134 23.221 -4.615 -2.061 1.00 0.08 H new ATOM 0 HD13 LEU A 134 21.618 -3.853 -1.926 1.00 0.08 H new ATOM 0 HD21 LEU A 134 22.283 -1.384 -3.559 1.00 0.08 H new ATOM 0 HD22 LEU A 134 21.470 -1.308 -1.978 1.00 0.08 H new ATOM 0 HD23 LEU A 134 22.963 -0.380 -2.257 1.00 0.08 H new ATOM 2082 N GLY A 135 23.925 -3.059 2.622 1.00 0.09 N ATOM 2083 CA GLY A 135 24.392 -2.679 3.939 1.00 0.12 C ATOM 2084 C GLY A 135 25.438 -3.637 4.477 1.00 0.27 C ATOM 2085 O GLY A 135 26.277 -3.209 5.292 1.00 1.05 O ATOM 2086 OXT GLY A 135 25.430 -4.824 4.083 1.00 1.19 O ATOM 0 H GLY A 135 22.968 -3.411 2.593 1.00 0.09 H new ATOM 0 HA2 GLY A 135 24.810 -1.673 3.898 1.00 0.12 H new ATOM 0 HA3 GLY A 135 23.546 -2.644 4.626 1.00 0.12 H new