USER MOD reduce.3.24.130724 H: found=0, std=0, add=872, rem=0, adj=34 USER MOD reduce.3.24.130724 removed 873 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 46 ASN : amide:sc= -6.67! C(o=-14!,f=-19!) USER MOD Set 1.2: A 89 ASN : amide:sc= -7.16! C(o=-14!,f=-18!) USER MOD Set 2.1: A 37 THR OG1 : rot 180:sc= -0.321 USER MOD Set 2.2: A 38 ASN : amide:sc= -1.91! C(o=-2.2!,f=-9.3!) USER MOD Set 2.3: A 42 THR OG1 : rot 180:sc= 0.019 USER MOD Set 3.1: A 32 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 36 TYR OH : rot 180:sc= 0.323 USER MOD Set 3.3: A 77 SER OG : rot 4:sc= 1.17 USER MOD Set 3.4: A 81 GLN :FLIP amide:sc= -0.276 F(o=0.16,f=1.2) USER MOD Single : A 29 ASN : amide:sc= -2.99! C(o=-3!,f=-5.3!) USER MOD Single : A 30 THR OG1 : rot 79:sc= 1.2 USER MOD Single : A 39 SER OG : rot 180:sc= 0.0226 USER MOD Single : A 40 ASN : amide:sc= -0.0165 K(o=-0.016,f=-0.84) USER MOD Single : A 41 LYS NZ :NH3+ 163:sc= -1.4! (180deg=-1.6!) USER MOD Single : A 45 LYS NZ :NH3+ -172:sc= 0.0957 (180deg=-0.0563) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN :FLIP amide:sc= -0.0503 F(o=-1.9!,f=-0.05) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 LYS NZ :NH3+ 164:sc= 1.14 (180deg=0.937) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 82:sc= 0.0755 USER MOD Single : A 68 HIS :FLIP no HE2:sc= -7.06! C(o=-9.5!,f=-7.1!) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ -154:sc= -0.121 (180deg=-0.74) USER MOD Single : A 73 SER OG : rot 71:sc= 1.28 USER MOD Single : A 74 LYS NZ :NH3+ -158:sc= -0.0624 (180deg=-0.19) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 THR OG1 : rot 65:sc= 1.24 USER MOD Single : A 83 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00375) USER MOD Single : A 86 GLN : amide:sc= -2.29! X(o=-2.3!,f=-2.2) USER MOD Single : A 91 GLN : amide:sc= 0.108 K(o=0.11,f=-11!) USER MOD Single : A 94 LYS NZ :NH3+ 171:sc=-0.00197 (180deg=-0.102) USER MOD Single : A 104 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 107 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 109 LYS NZ :NH3+ -167:sc= 0.851 (180deg=0.719) USER MOD Single : A 110 SER OG : rot 180:sc= 0 USER MOD Single : A 113 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 115 THR OG1 : rot 180:sc= -0.0525 USER MOD Single : A 118 LYS NZ :NH3+ 162:sc= -0.0905 (180deg=-0.398) USER MOD Single : A 119 THR OG1 : rot -69:sc= -0.397! USER MOD Single : A 121 ASN : amide:sc= -4.54! C(o=-4.5!,f=-8.2!) USER MOD Single : A 122 THR OG1 : rot 180:sc= 0 USER MOD Single : A 126 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 130 LYS NZ :NH3+ -141:sc= 0.442 (180deg=-0.0988) USER MOD Single : A 133 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 353 N VAL A 25 -12.799 4.050 -3.134 1.00 0.22 N ATOM 354 CA VAL A 25 -12.037 2.831 -3.194 1.00 0.20 C ATOM 355 C VAL A 25 -11.244 2.688 -4.475 1.00 0.22 C ATOM 356 O VAL A 25 -10.107 2.243 -4.450 1.00 0.23 O ATOM 357 CB VAL A 25 -12.887 1.570 -2.960 1.00 0.30 C ATOM 358 CG1 VAL A 25 -14.273 1.919 -2.539 1.00 1.01 C ATOM 359 CG2 VAL A 25 -12.850 0.597 -4.134 1.00 0.85 C ATOM 0 HA VAL A 25 -11.331 2.916 -2.368 1.00 0.20 H new ATOM 0 HB VAL A 25 -12.429 1.031 -2.131 1.00 0.30 H new ATOM 0 HG11 VAL A 25 -14.847 1.005 -2.382 1.00 1.01 H new ATOM 0 HG12 VAL A 25 -14.239 2.490 -1.611 1.00 1.01 H new ATOM 0 HG13 VAL A 25 -14.749 2.518 -3.316 1.00 1.01 H new ATOM 0 HG21 VAL A 25 -13.469 -0.271 -3.907 1.00 0.85 H new ATOM 0 HG22 VAL A 25 -13.231 1.091 -5.028 1.00 0.85 H new ATOM 0 HG23 VAL A 25 -11.823 0.275 -4.308 1.00 0.85 H new ATOM 369 N ASP A 26 -11.848 3.049 -5.588 1.00 0.25 N ATOM 370 CA ASP A 26 -11.225 2.848 -6.886 1.00 0.27 C ATOM 371 C ASP A 26 -9.901 3.596 -6.968 1.00 0.23 C ATOM 372 O ASP A 26 -8.893 3.013 -7.324 1.00 0.22 O ATOM 373 CB ASP A 26 -12.148 3.269 -8.028 1.00 0.32 C ATOM 374 CG ASP A 26 -11.524 3.052 -9.392 1.00 0.39 C ATOM 375 OD1 ASP A 26 -11.443 1.890 -9.839 1.00 0.51 O ATOM 376 OD2 ASP A 26 -11.123 4.045 -10.029 1.00 0.46 O1- ATOM 0 H ASP A 26 -12.770 3.484 -5.623 1.00 0.25 H new ATOM 0 HA ASP A 26 -11.032 1.781 -6.994 1.00 0.27 H new ATOM 0 HB2 ASP A 26 -13.079 2.705 -7.965 1.00 0.32 H new ATOM 0 HB3 ASP A 26 -12.405 4.322 -7.913 1.00 0.32 H new ATOM 381 N ASP A 27 -9.903 4.872 -6.590 1.00 0.22 N ATOM 382 CA ASP A 27 -8.682 5.682 -6.580 1.00 0.21 C ATOM 383 C ASP A 27 -7.732 5.153 -5.547 1.00 0.16 C ATOM 384 O ASP A 27 -6.526 5.117 -5.772 1.00 0.16 O ATOM 385 CB ASP A 27 -8.958 7.151 -6.257 1.00 0.24 C ATOM 386 CG ASP A 27 -9.484 7.929 -7.445 1.00 0.29 C ATOM 387 OD1 ASP A 27 -10.720 8.050 -7.586 1.00 0.42 O ATOM 388 OD2 ASP A 27 -8.666 8.425 -8.245 1.00 0.45 O1- ATOM 0 H ASP A 27 -10.739 5.371 -6.285 1.00 0.22 H new ATOM 0 HA ASP A 27 -8.256 5.620 -7.581 1.00 0.21 H new ATOM 0 HB2 ASP A 27 -9.681 7.209 -5.443 1.00 0.24 H new ATOM 0 HB3 ASP A 27 -8.039 7.618 -5.902 1.00 0.24 H new ATOM 393 N PHE A 28 -8.286 4.751 -4.410 1.00 0.13 N ATOM 394 CA PHE A 28 -7.495 4.129 -3.375 1.00 0.10 C ATOM 395 C PHE A 28 -6.734 2.996 -3.987 1.00 0.10 C ATOM 396 O PHE A 28 -5.521 3.021 -4.091 1.00 0.09 O ATOM 397 CB PHE A 28 -8.359 3.566 -2.245 1.00 0.09 C ATOM 398 CG PHE A 28 -7.564 2.741 -1.289 1.00 0.08 C ATOM 399 CD1 PHE A 28 -6.878 3.320 -0.235 1.00 0.08 C ATOM 400 CD2 PHE A 28 -7.546 1.375 -1.420 1.00 0.08 C ATOM 401 CE1 PHE A 28 -6.195 2.543 0.662 1.00 0.11 C ATOM 402 CE2 PHE A 28 -6.852 0.595 -0.534 1.00 0.10 C ATOM 403 CZ PHE A 28 -6.012 1.249 0.439 1.00 0.08 C ATOM 0 H PHE A 28 -9.277 4.847 -4.189 1.00 0.13 H new ATOM 0 HA PHE A 28 -6.836 4.887 -2.952 1.00 0.10 H new ATOM 0 HB2 PHE A 28 -8.833 4.388 -1.708 1.00 0.09 H new ATOM 0 HB3 PHE A 28 -9.159 2.959 -2.669 1.00 0.09 H new ATOM 0 HD1 PHE A 28 -6.882 4.394 -0.119 1.00 0.08 H new ATOM 0 HD2 PHE A 28 -8.086 0.910 -2.232 1.00 0.08 H new ATOM 0 HE1 PHE A 28 -5.800 2.990 1.563 1.00 0.11 H new ATOM 0 HE2 PHE A 28 -6.932 -0.482 -0.563 1.00 0.10 H new ATOM 0 HZ PHE A 28 -5.252 0.698 0.973 1.00 0.08 H new ATOM 413 N ASN A 29 -7.508 2.048 -4.451 1.00 0.12 N ATOM 414 CA ASN A 29 -7.010 0.809 -5.008 1.00 0.13 C ATOM 415 C ASN A 29 -6.142 1.056 -6.207 1.00 0.13 C ATOM 416 O ASN A 29 -5.243 0.284 -6.503 1.00 0.14 O ATOM 417 CB ASN A 29 -8.191 -0.054 -5.411 1.00 0.19 C ATOM 418 CG ASN A 29 -8.697 -0.907 -4.274 1.00 0.23 C ATOM 419 OD1 ASN A 29 -8.289 -2.054 -4.115 1.00 0.30 O ATOM 420 ND2 ASN A 29 -9.577 -0.347 -3.469 1.00 0.23 N ATOM 0 H ASN A 29 -8.526 2.115 -4.454 1.00 0.12 H new ATOM 0 HA ASN A 29 -6.405 0.307 -4.253 1.00 0.13 H new ATOM 0 HB2 ASN A 29 -8.998 0.585 -5.769 1.00 0.19 H new ATOM 0 HB3 ASN A 29 -7.901 -0.697 -6.242 1.00 0.19 H new ATOM 0 HD21 ASN A 29 -9.947 -0.870 -2.675 1.00 0.23 H new ATOM 0 HD22 ASN A 29 -9.888 0.609 -3.639 1.00 0.23 H new ATOM 427 N THR A 30 -6.412 2.138 -6.883 1.00 0.13 N ATOM 428 CA THR A 30 -5.702 2.463 -8.080 1.00 0.14 C ATOM 429 C THR A 30 -4.343 3.037 -7.765 1.00 0.12 C ATOM 430 O THR A 30 -3.335 2.613 -8.326 1.00 0.12 O ATOM 431 CB THR A 30 -6.485 3.471 -8.909 1.00 0.17 C ATOM 432 OG1 THR A 30 -7.623 2.847 -9.521 1.00 0.20 O ATOM 433 CG2 THR A 30 -5.606 4.105 -9.962 1.00 0.17 C ATOM 0 H THR A 30 -7.128 2.814 -6.618 1.00 0.13 H new ATOM 0 HA THR A 30 -5.577 1.541 -8.647 1.00 0.14 H new ATOM 0 HB THR A 30 -6.836 4.256 -8.239 1.00 0.17 H new ATOM 0 HG1 THR A 30 -8.338 2.749 -8.858 1.00 0.20 H new ATOM 0 HG21 THR A 30 -6.190 4.821 -10.540 1.00 0.17 H new ATOM 0 HG22 THR A 30 -4.775 4.620 -9.480 1.00 0.17 H new ATOM 0 HG23 THR A 30 -5.219 3.332 -10.626 1.00 0.17 H new ATOM 441 N LEU A 31 -4.326 3.994 -6.856 1.00 0.12 N ATOM 442 CA LEU A 31 -3.102 4.637 -6.459 1.00 0.12 C ATOM 443 C LEU A 31 -2.275 3.605 -5.750 1.00 0.11 C ATOM 444 O LEU A 31 -1.069 3.544 -5.874 1.00 0.12 O ATOM 445 CB LEU A 31 -3.421 5.815 -5.547 1.00 0.14 C ATOM 446 CG LEU A 31 -2.299 6.843 -5.393 1.00 0.17 C ATOM 447 CD1 LEU A 31 -1.825 7.279 -6.765 1.00 0.40 C ATOM 448 CD2 LEU A 31 -2.798 8.037 -4.612 1.00 0.53 C ATOM 0 H LEU A 31 -5.158 4.341 -6.379 1.00 0.12 H new ATOM 0 HA LEU A 31 -2.553 5.027 -7.316 1.00 0.12 H new ATOM 0 HB2 LEU A 31 -4.306 6.322 -5.931 1.00 0.14 H new ATOM 0 HB3 LEU A 31 -3.677 5.430 -4.560 1.00 0.14 H new ATOM 0 HG LEU A 31 -1.467 6.394 -4.851 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -1.025 8.012 -6.658 1.00 0.40 H new ATOM 0 HD12 LEU A 31 -1.453 6.414 -7.313 1.00 0.40 H new ATOM 0 HD13 LEU A 31 -2.655 7.726 -7.312 1.00 0.40 H new ATOM 0 HD21 LEU A 31 -1.993 8.765 -4.506 1.00 0.53 H new ATOM 0 HD22 LEU A 31 -3.634 8.494 -5.141 1.00 0.53 H new ATOM 0 HD23 LEU A 31 -3.127 7.714 -3.624 1.00 0.53 H new ATOM 460 N TYR A 32 -3.000 2.751 -5.077 1.00 0.09 N ATOM 461 CA TYR A 32 -2.476 1.613 -4.360 1.00 0.07 C ATOM 462 C TYR A 32 -1.831 0.627 -5.312 1.00 0.08 C ATOM 463 O TYR A 32 -0.710 0.179 -5.095 1.00 0.08 O ATOM 464 CB TYR A 32 -3.662 0.998 -3.673 1.00 0.07 C ATOM 465 CG TYR A 32 -3.462 -0.358 -3.083 1.00 0.06 C ATOM 466 CD1 TYR A 32 -2.964 -0.494 -1.801 1.00 0.06 C ATOM 467 CD2 TYR A 32 -3.728 -1.493 -3.813 1.00 0.08 C ATOM 468 CE1 TYR A 32 -2.734 -1.736 -1.260 1.00 0.09 C ATOM 469 CE2 TYR A 32 -3.510 -2.740 -3.283 1.00 0.10 C ATOM 470 CZ TYR A 32 -3.173 -2.873 -1.976 1.00 0.08 C ATOM 471 OH TYR A 32 -2.781 -4.110 -1.480 1.00 0.15 O ATOM 0 H TYR A 32 -4.015 2.831 -5.009 1.00 0.09 H new ATOM 0 HA TYR A 32 -1.702 1.903 -3.649 1.00 0.07 H new ATOM 0 HB2 TYR A 32 -3.983 1.672 -2.878 1.00 0.07 H new ATOM 0 HB3 TYR A 32 -4.480 0.940 -4.391 1.00 0.07 H new ATOM 0 HD1 TYR A 32 -2.753 0.389 -1.216 1.00 0.06 H new ATOM 0 HD2 TYR A 32 -4.114 -1.402 -4.818 1.00 0.08 H new ATOM 0 HE1 TYR A 32 -2.230 -1.841 -0.311 1.00 0.09 H new ATOM 0 HE2 TYR A 32 -3.607 -3.616 -3.907 1.00 0.10 H new ATOM 0 HH TYR A 32 -3.141 -4.820 -2.051 1.00 0.15 H new ATOM 481 N ASP A 33 -2.553 0.323 -6.381 1.00 0.10 N ATOM 482 CA ASP A 33 -2.070 -0.566 -7.426 1.00 0.11 C ATOM 483 C ASP A 33 -0.864 0.059 -8.072 1.00 0.09 C ATOM 484 O ASP A 33 0.011 -0.607 -8.619 1.00 0.11 O ATOM 485 CB ASP A 33 -3.136 -0.767 -8.499 1.00 0.16 C ATOM 486 CG ASP A 33 -3.761 -2.146 -8.463 1.00 0.31 C ATOM 487 OD1 ASP A 33 -4.780 -2.331 -7.762 1.00 0.42 O ATOM 488 OD2 ASP A 33 -3.240 -3.050 -9.144 1.00 0.52 O1- ATOM 0 H ASP A 33 -3.491 0.687 -6.548 1.00 0.10 H new ATOM 0 HA ASP A 33 -1.824 -1.530 -6.980 1.00 0.11 H new ATOM 0 HB2 ASP A 33 -3.917 -0.017 -8.372 1.00 0.16 H new ATOM 0 HB3 ASP A 33 -2.691 -0.601 -9.480 1.00 0.16 H new ATOM 493 N ALA A 34 -0.856 1.364 -7.969 1.00 0.08 N ATOM 494 CA ALA A 34 0.121 2.206 -8.603 1.00 0.09 C ATOM 495 C ALA A 34 1.434 2.199 -7.848 1.00 0.08 C ATOM 496 O ALA A 34 2.500 2.317 -8.449 1.00 0.09 O ATOM 497 CB ALA A 34 -0.434 3.595 -8.664 1.00 0.10 C ATOM 0 H ALA A 34 -1.548 1.882 -7.427 1.00 0.08 H new ATOM 0 HA ALA A 34 0.326 1.830 -9.605 1.00 0.09 H new ATOM 0 HB1 ALA A 34 0.290 4.255 -9.142 1.00 0.10 H new ATOM 0 HB2 ALA A 34 -1.359 3.592 -9.241 1.00 0.10 H new ATOM 0 HB3 ALA A 34 -0.637 3.950 -7.654 1.00 0.10 H new ATOM 503 N PHE A 35 1.355 2.056 -6.521 1.00 0.06 N ATOM 504 CA PHE A 35 2.548 1.957 -5.695 1.00 0.06 C ATOM 505 C PHE A 35 3.310 0.741 -6.087 1.00 0.06 C ATOM 506 O PHE A 35 4.475 0.603 -5.793 1.00 0.08 O ATOM 507 CB PHE A 35 2.204 1.793 -4.239 1.00 0.05 C ATOM 508 CG PHE A 35 1.780 3.029 -3.560 1.00 0.05 C ATOM 509 CD1 PHE A 35 2.621 3.677 -2.686 1.00 0.05 C ATOM 510 CD2 PHE A 35 0.531 3.532 -3.787 1.00 0.06 C ATOM 511 CE1 PHE A 35 2.213 4.822 -2.051 1.00 0.06 C ATOM 512 CE2 PHE A 35 0.109 4.676 -3.168 1.00 0.06 C ATOM 513 CZ PHE A 35 0.953 5.326 -2.297 1.00 0.06 C ATOM 0 H PHE A 35 0.477 2.007 -6.004 1.00 0.06 H new ATOM 0 HA PHE A 35 3.121 2.873 -5.840 1.00 0.06 H new ATOM 0 HB2 PHE A 35 1.407 1.055 -4.150 1.00 0.05 H new ATOM 0 HB3 PHE A 35 3.072 1.389 -3.719 1.00 0.05 H new ATOM 0 HD1 PHE A 35 3.609 3.282 -2.499 1.00 0.05 H new ATOM 0 HD2 PHE A 35 -0.134 3.018 -4.466 1.00 0.06 H new ATOM 0 HE1 PHE A 35 2.875 5.326 -1.362 1.00 0.06 H new ATOM 0 HE2 PHE A 35 -0.879 5.066 -3.361 1.00 0.06 H new ATOM 0 HZ PHE A 35 0.629 6.231 -1.806 1.00 0.06 H new ATOM 523 N TYR A 36 2.609 -0.164 -6.698 1.00 0.06 N ATOM 524 CA TYR A 36 3.207 -1.364 -7.171 1.00 0.06 C ATOM 525 C TYR A 36 3.605 -1.182 -8.605 1.00 0.08 C ATOM 526 O TYR A 36 2.815 -0.777 -9.455 1.00 0.11 O ATOM 527 CB TYR A 36 2.260 -2.532 -7.025 1.00 0.07 C ATOM 528 CG TYR A 36 1.835 -2.800 -5.610 1.00 0.06 C ATOM 529 CD1 TYR A 36 2.707 -3.395 -4.716 1.00 0.07 C ATOM 530 CD2 TYR A 36 0.558 -2.490 -5.179 1.00 0.07 C ATOM 531 CE1 TYR A 36 2.313 -3.678 -3.426 1.00 0.09 C ATOM 532 CE2 TYR A 36 0.155 -2.761 -3.891 1.00 0.08 C ATOM 533 CZ TYR A 36 1.033 -3.357 -3.017 1.00 0.07 C ATOM 534 OH TYR A 36 0.629 -3.640 -1.734 1.00 0.11 O ATOM 0 H TYR A 36 1.608 -0.087 -6.880 1.00 0.06 H new ATOM 0 HA TYR A 36 4.093 -1.582 -6.574 1.00 0.06 H new ATOM 0 HB2 TYR A 36 1.373 -2.346 -7.631 1.00 0.07 H new ATOM 0 HB3 TYR A 36 2.738 -3.426 -7.426 1.00 0.07 H new ATOM 0 HD1 TYR A 36 3.710 -3.641 -5.033 1.00 0.07 H new ATOM 0 HD2 TYR A 36 -0.136 -2.027 -5.865 1.00 0.07 H new ATOM 0 HE1 TYR A 36 3.001 -4.148 -2.739 1.00 0.09 H new ATOM 0 HE2 TYR A 36 -0.844 -2.507 -3.569 1.00 0.08 H new ATOM 0 HH TYR A 36 -0.299 -3.348 -1.611 1.00 0.11 H new ATOM 544 N THR A 37 4.857 -1.456 -8.834 1.00 0.08 N ATOM 545 CA THR A 37 5.456 -1.320 -10.157 1.00 0.11 C ATOM 546 C THR A 37 4.730 -2.195 -11.170 1.00 0.14 C ATOM 547 O THR A 37 4.745 -1.922 -12.370 1.00 0.17 O ATOM 548 CB THR A 37 6.940 -1.708 -10.142 1.00 0.12 C ATOM 549 OG1 THR A 37 7.089 -3.135 -10.148 1.00 0.14 O ATOM 550 CG2 THR A 37 7.594 -1.157 -8.909 1.00 0.11 C ATOM 0 H THR A 37 5.504 -1.782 -8.116 1.00 0.08 H new ATOM 0 HA THR A 37 5.365 -0.272 -10.443 1.00 0.11 H new ATOM 0 HB THR A 37 7.412 -1.295 -11.033 1.00 0.12 H new ATOM 0 HG1 THR A 37 8.042 -3.364 -10.140 1.00 0.14 H new ATOM 0 HG21 THR A 37 8.648 -1.434 -8.901 1.00 0.11 H new ATOM 0 HG22 THR A 37 7.505 -0.071 -8.904 1.00 0.11 H new ATOM 0 HG23 THR A 37 7.105 -1.565 -8.024 1.00 0.11 H new ATOM 558 N ASN A 38 4.107 -3.251 -10.668 1.00 0.15 N ATOM 559 CA ASN A 38 3.350 -4.172 -11.491 1.00 0.26 C ATOM 560 C ASN A 38 2.218 -4.747 -10.650 1.00 0.29 C ATOM 561 O ASN A 38 2.318 -4.787 -9.422 1.00 0.71 O ATOM 562 CB ASN A 38 4.260 -5.287 -12.021 1.00 0.38 C ATOM 563 CG ASN A 38 4.636 -6.302 -10.962 1.00 0.65 C ATOM 564 OD1 ASN A 38 3.958 -7.307 -10.800 1.00 1.52 O ATOM 565 ND2 ASN A 38 5.708 -6.048 -10.227 1.00 0.99 N ATOM 0 H ASN A 38 4.114 -3.490 -9.677 1.00 0.15 H new ATOM 0 HA ASN A 38 2.935 -3.650 -12.353 1.00 0.26 H new ATOM 0 HB2 ASN A 38 3.758 -5.798 -12.843 1.00 0.38 H new ATOM 0 HB3 ASN A 38 5.168 -4.843 -12.429 1.00 0.38 H new ATOM 0 HD21 ASN A 38 5.992 -6.701 -9.497 1.00 0.99 H new ATOM 0 HD22 ASN A 38 6.249 -5.199 -10.391 1.00 0.99 H new ATOM 572 N SER A 39 1.152 -5.197 -11.299 1.00 0.33 N ATOM 573 CA SER A 39 -0.067 -5.576 -10.590 1.00 0.28 C ATOM 574 C SER A 39 0.045 -6.920 -9.872 1.00 0.22 C ATOM 575 O SER A 39 -0.943 -7.415 -9.326 1.00 0.24 O ATOM 576 CB SER A 39 -1.256 -5.587 -11.540 1.00 0.35 C ATOM 577 OG SER A 39 -0.935 -6.227 -12.765 1.00 0.36 O ATOM 0 H SER A 39 1.105 -5.309 -12.312 1.00 0.33 H new ATOM 0 HA SER A 39 -0.220 -4.820 -9.819 1.00 0.28 H new ATOM 0 HB2 SER A 39 -2.095 -6.099 -11.069 1.00 0.35 H new ATOM 0 HB3 SER A 39 -1.577 -4.564 -11.736 1.00 0.35 H new ATOM 0 HG SER A 39 -1.719 -6.220 -13.353 1.00 0.36 H new ATOM 583 N ASN A 40 1.232 -7.517 -9.869 1.00 0.20 N ATOM 584 CA ASN A 40 1.482 -8.658 -8.996 1.00 0.20 C ATOM 585 C ASN A 40 1.738 -8.147 -7.593 1.00 0.16 C ATOM 586 O ASN A 40 1.665 -8.891 -6.615 1.00 0.18 O ATOM 587 CB ASN A 40 2.661 -9.508 -9.468 1.00 0.26 C ATOM 588 CG ASN A 40 2.384 -10.243 -10.764 1.00 0.43 C ATOM 589 OD1 ASN A 40 1.257 -10.655 -11.032 1.00 1.09 O ATOM 590 ND2 ASN A 40 3.407 -10.405 -11.586 1.00 1.15 N ATOM 0 H ASN A 40 2.023 -7.237 -10.449 1.00 0.20 H new ATOM 0 HA ASN A 40 0.603 -9.302 -9.017 1.00 0.20 H new ATOM 0 HB2 ASN A 40 3.533 -8.867 -9.600 1.00 0.26 H new ATOM 0 HB3 ASN A 40 2.912 -10.232 -8.693 1.00 0.26 H new ATOM 0 HD21 ASN A 40 3.275 -10.885 -12.476 1.00 1.15 H new ATOM 0 HD22 ASN A 40 4.328 -10.050 -11.330 1.00 1.15 H new ATOM 597 N LYS A 41 2.011 -6.833 -7.527 1.00 0.13 N ATOM 598 CA LYS A 41 2.203 -6.122 -6.279 1.00 0.11 C ATOM 599 C LYS A 41 3.282 -6.774 -5.459 1.00 0.11 C ATOM 600 O LYS A 41 3.191 -6.912 -4.243 1.00 0.12 O ATOM 601 CB LYS A 41 0.869 -6.022 -5.586 1.00 0.11 C ATOM 602 CG LYS A 41 -0.176 -5.514 -6.547 1.00 0.13 C ATOM 603 CD LYS A 41 -1.551 -5.734 -6.013 1.00 0.17 C ATOM 604 CE LYS A 41 -2.238 -4.427 -5.796 1.00 0.20 C ATOM 605 NZ LYS A 41 -3.715 -4.589 -5.732 1.00 0.66 N1+ ATOM 0 H LYS A 41 2.103 -6.241 -8.353 1.00 0.13 H new ATOM 0 HA LYS A 41 2.559 -5.106 -6.450 1.00 0.11 H new ATOM 0 HB2 LYS A 41 0.576 -6.999 -5.201 1.00 0.11 H new ATOM 0 HB3 LYS A 41 0.944 -5.351 -4.730 1.00 0.11 H new ATOM 0 HG2 LYS A 41 -0.020 -4.451 -6.730 1.00 0.13 H new ATOM 0 HG3 LYS A 41 -0.070 -6.021 -7.506 1.00 0.13 H new ATOM 0 HD2 LYS A 41 -2.126 -6.343 -6.710 1.00 0.17 H new ATOM 0 HD3 LYS A 41 -1.500 -6.286 -5.074 1.00 0.17 H new ATOM 0 HE2 LYS A 41 -1.880 -3.977 -4.870 1.00 0.20 H new ATOM 0 HE3 LYS A 41 -1.981 -3.742 -6.604 1.00 0.20 H new ATOM 0 HZ1 LYS A 41 -4.139 -3.742 -5.303 1.00 0.66 H new ATOM 0 HZ2 LYS A 41 -4.092 -4.716 -6.693 1.00 0.66 H new ATOM 0 HZ3 LYS A 41 -3.948 -5.423 -5.155 1.00 0.66 H new ATOM 619 N THR A 42 4.317 -7.137 -6.188 1.00 0.11 N ATOM 620 CA THR A 42 5.493 -7.775 -5.657 1.00 0.12 C ATOM 621 C THR A 42 6.637 -6.780 -5.600 1.00 0.10 C ATOM 622 O THR A 42 7.728 -7.073 -5.120 1.00 0.13 O ATOM 623 CB THR A 42 5.863 -8.934 -6.576 1.00 0.16 C ATOM 624 OG1 THR A 42 5.985 -8.455 -7.926 1.00 0.18 O ATOM 625 CG2 THR A 42 4.778 -9.982 -6.503 1.00 0.21 C ATOM 0 H THR A 42 4.359 -6.990 -7.196 1.00 0.11 H new ATOM 0 HA THR A 42 5.299 -8.141 -4.649 1.00 0.12 H new ATOM 0 HB THR A 42 6.813 -9.367 -6.264 1.00 0.16 H new ATOM 0 HG1 THR A 42 6.224 -9.199 -8.517 1.00 0.18 H new ATOM 0 HG21 THR A 42 5.033 -10.816 -7.157 1.00 0.21 H new ATOM 0 HG22 THR A 42 4.686 -10.340 -5.478 1.00 0.21 H new ATOM 0 HG23 THR A 42 3.830 -9.548 -6.822 1.00 0.21 H new ATOM 633 N ALA A 43 6.341 -5.581 -6.068 1.00 0.09 N ATOM 634 CA ALA A 43 7.339 -4.552 -6.253 1.00 0.09 C ATOM 635 C ALA A 43 6.675 -3.194 -6.195 1.00 0.07 C ATOM 636 O ALA A 43 5.511 -3.056 -6.554 1.00 0.09 O ATOM 637 CB ALA A 43 8.041 -4.746 -7.578 1.00 0.10 C ATOM 0 H ALA A 43 5.397 -5.296 -6.330 1.00 0.09 H new ATOM 0 HA ALA A 43 8.083 -4.616 -5.459 1.00 0.09 H new ATOM 0 HB1 ALA A 43 8.791 -3.967 -7.710 1.00 0.10 H new ATOM 0 HB2 ALA A 43 8.525 -5.722 -7.594 1.00 0.10 H new ATOM 0 HB3 ALA A 43 7.313 -4.689 -8.387 1.00 0.10 H new ATOM 643 N LEU A 44 7.414 -2.201 -5.740 1.00 0.06 N ATOM 644 CA LEU A 44 6.853 -0.900 -5.467 1.00 0.06 C ATOM 645 C LEU A 44 7.584 0.261 -6.119 1.00 0.08 C ATOM 646 O LEU A 44 8.810 0.316 -6.171 1.00 0.09 O ATOM 647 CB LEU A 44 6.818 -0.708 -3.982 1.00 0.06 C ATOM 648 CG LEU A 44 5.810 -1.589 -3.301 1.00 0.04 C ATOM 649 CD1 LEU A 44 6.474 -2.487 -2.299 1.00 0.05 C ATOM 650 CD2 LEU A 44 4.826 -0.730 -2.616 1.00 0.05 C ATOM 0 H LEU A 44 8.414 -2.276 -5.551 1.00 0.06 H new ATOM 0 HA LEU A 44 5.856 -0.889 -5.906 1.00 0.06 H new ATOM 0 HB2 LEU A 44 7.807 -0.912 -3.571 1.00 0.06 H new ATOM 0 HB3 LEU A 44 6.590 0.335 -3.761 1.00 0.06 H new ATOM 0 HG LEU A 44 5.320 -2.215 -4.046 1.00 0.04 H new ATOM 0 HD11 LEU A 44 5.723 -3.115 -1.819 1.00 0.05 H new ATOM 0 HD12 LEU A 44 7.206 -3.118 -2.804 1.00 0.05 H new ATOM 0 HD13 LEU A 44 6.976 -1.882 -1.544 1.00 0.05 H new ATOM 0 HD21 LEU A 44 4.085 -1.353 -2.115 1.00 0.05 H new ATOM 0 HD22 LEU A 44 5.336 -0.109 -1.879 1.00 0.05 H new ATOM 0 HD23 LEU A 44 4.329 -0.092 -3.347 1.00 0.05 H new ATOM 662 N LYS A 45 6.772 1.186 -6.590 1.00 0.10 N ATOM 663 CA LYS A 45 7.195 2.406 -7.212 1.00 0.12 C ATOM 664 C LYS A 45 7.400 3.462 -6.163 1.00 0.12 C ATOM 665 O LYS A 45 6.498 3.780 -5.391 1.00 0.14 O ATOM 666 CB LYS A 45 6.126 2.877 -8.180 1.00 0.15 C ATOM 667 CG LYS A 45 6.331 2.420 -9.601 1.00 0.26 C ATOM 668 CD LYS A 45 5.110 2.676 -10.466 1.00 1.23 C ATOM 669 CE LYS A 45 5.455 2.626 -11.950 1.00 1.55 C ATOM 670 NZ LYS A 45 6.043 1.320 -12.356 1.00 1.95 N1+ ATOM 0 H LYS A 45 5.757 1.096 -6.543 1.00 0.10 H new ATOM 0 HA LYS A 45 8.129 2.231 -7.746 1.00 0.12 H new ATOM 0 HB2 LYS A 45 5.156 2.521 -7.833 1.00 0.15 H new ATOM 0 HB3 LYS A 45 6.091 3.966 -8.163 1.00 0.15 H new ATOM 0 HG2 LYS A 45 7.191 2.937 -10.027 1.00 0.26 H new ATOM 0 HG3 LYS A 45 6.563 1.355 -9.609 1.00 0.26 H new ATOM 0 HD2 LYS A 45 4.344 1.933 -10.244 1.00 1.23 H new ATOM 0 HD3 LYS A 45 4.688 3.651 -10.222 1.00 1.23 H new ATOM 0 HE2 LYS A 45 4.555 2.813 -12.535 1.00 1.55 H new ATOM 0 HE3 LYS A 45 6.158 3.425 -12.183 1.00 1.55 H new ATOM 0 HZ1 LYS A 45 6.384 1.383 -13.337 1.00 1.95 H new ATOM 0 HZ2 LYS A 45 6.838 1.087 -11.727 1.00 1.95 H new ATOM 0 HZ3 LYS A 45 5.319 0.577 -12.288 1.00 1.95 H new ATOM 684 N ASN A 46 8.566 4.024 -6.178 1.00 0.15 N ATOM 685 CA ASN A 46 8.986 4.935 -5.125 1.00 0.15 C ATOM 686 C ASN A 46 8.361 6.312 -5.280 1.00 0.14 C ATOM 687 O ASN A 46 8.189 7.037 -4.304 1.00 0.17 O ATOM 688 CB ASN A 46 10.497 5.044 -5.073 1.00 0.22 C ATOM 689 CG ASN A 46 11.121 3.727 -4.753 1.00 0.62 C ATOM 690 OD1 ASN A 46 10.783 2.693 -5.330 1.00 1.78 O ATOM 691 ND2 ASN A 46 12.006 3.752 -3.791 1.00 0.54 N ATOM 0 H ASN A 46 9.261 3.875 -6.909 1.00 0.15 H new ATOM 0 HA ASN A 46 8.633 4.517 -4.183 1.00 0.15 H new ATOM 0 HB2 ASN A 46 10.872 5.404 -6.031 1.00 0.22 H new ATOM 0 HB3 ASN A 46 10.786 5.779 -4.321 1.00 0.22 H new ATOM 0 HD21 ASN A 46 12.452 2.887 -3.486 1.00 0.54 H new ATOM 0 HD22 ASN A 46 12.250 4.637 -3.346 1.00 0.54 H new ATOM 698 N SER A 47 8.010 6.666 -6.506 1.00 0.14 N ATOM 699 CA SER A 47 7.350 7.935 -6.772 1.00 0.16 C ATOM 700 C SER A 47 5.957 7.940 -6.142 1.00 0.13 C ATOM 701 O SER A 47 5.414 8.988 -5.795 1.00 0.17 O ATOM 702 CB SER A 47 7.259 8.171 -8.282 1.00 0.21 C ATOM 703 OG SER A 47 6.669 9.427 -8.578 1.00 1.32 O ATOM 0 H SER A 47 8.171 6.092 -7.334 1.00 0.14 H new ATOM 0 HA SER A 47 7.934 8.742 -6.330 1.00 0.16 H new ATOM 0 HB2 SER A 47 8.256 8.124 -8.719 1.00 0.21 H new ATOM 0 HB3 SER A 47 6.672 7.375 -8.741 1.00 0.21 H new ATOM 0 HG SER A 47 6.627 9.548 -9.550 1.00 1.32 H new ATOM 709 N GLN A 48 5.399 6.748 -5.977 1.00 0.10 N ATOM 710 CA GLN A 48 4.081 6.577 -5.411 1.00 0.10 C ATOM 711 C GLN A 48 4.097 6.803 -3.913 1.00 0.09 C ATOM 712 O GLN A 48 3.080 7.145 -3.333 1.00 0.10 O ATOM 713 CB GLN A 48 3.620 5.175 -5.733 1.00 0.13 C ATOM 714 CG GLN A 48 3.747 4.855 -7.212 1.00 0.15 C ATOM 715 CD GLN A 48 2.698 5.547 -8.064 1.00 0.27 C ATOM 716 OE1 GLN A 48 1.521 5.772 -7.499 1.00 0.82 O flip ATOM 717 NE2 GLN A 48 2.946 5.878 -9.220 1.00 0.49 N flip ATOM 0 H GLN A 48 5.855 5.873 -6.235 1.00 0.10 H new ATOM 0 HA GLN A 48 3.396 7.310 -5.837 1.00 0.10 H new ATOM 0 HB2 GLN A 48 4.207 4.460 -5.157 1.00 0.13 H new ATOM 0 HB3 GLN A 48 2.581 5.056 -5.425 1.00 0.13 H new ATOM 0 HG2 GLN A 48 4.738 5.149 -7.557 1.00 0.15 H new ATOM 0 HG3 GLN A 48 3.667 3.777 -7.352 1.00 0.15 H new ATOM 0 HE21 GLN A 48 3.865 5.687 -9.619 1.00 0.49 H new ATOM 0 HE22 GLN A 48 2.233 6.344 -9.781 1.00 0.49 H new ATOM 726 N PHE A 49 5.260 6.639 -3.298 1.00 0.09 N ATOM 727 CA PHE A 49 5.401 6.803 -1.854 1.00 0.09 C ATOM 728 C PHE A 49 4.928 8.184 -1.404 1.00 0.11 C ATOM 729 O PHE A 49 4.535 8.375 -0.253 1.00 0.13 O ATOM 730 CB PHE A 49 6.851 6.619 -1.415 1.00 0.09 C ATOM 731 CG PHE A 49 7.437 5.258 -1.655 1.00 0.08 C ATOM 732 CD1 PHE A 49 8.664 4.951 -1.113 1.00 0.10 C ATOM 733 CD2 PHE A 49 6.774 4.290 -2.388 1.00 0.09 C ATOM 734 CE1 PHE A 49 9.226 3.713 -1.284 1.00 0.13 C ATOM 735 CE2 PHE A 49 7.338 3.039 -2.572 1.00 0.11 C ATOM 736 CZ PHE A 49 8.566 2.750 -2.014 1.00 0.07 C ATOM 0 H PHE A 49 6.125 6.391 -3.778 1.00 0.09 H new ATOM 0 HA PHE A 49 4.780 6.037 -1.390 1.00 0.09 H new ATOM 0 HB2 PHE A 49 7.465 7.355 -1.934 1.00 0.09 H new ATOM 0 HB3 PHE A 49 6.920 6.841 -0.350 1.00 0.09 H new ATOM 0 HD1 PHE A 49 9.194 5.699 -0.542 1.00 0.10 H new ATOM 0 HD2 PHE A 49 5.809 4.512 -2.820 1.00 0.09 H new ATOM 0 HE1 PHE A 49 10.188 3.492 -0.846 1.00 0.13 H new ATOM 0 HE2 PHE A 49 6.817 2.291 -3.151 1.00 0.11 H new ATOM 0 HZ PHE A 49 9.007 1.774 -2.149 1.00 0.07 H new ATOM 746 N ASP A 50 4.943 9.132 -2.331 1.00 0.11 N ATOM 747 CA ASP A 50 4.542 10.504 -2.047 1.00 0.15 C ATOM 748 C ASP A 50 3.041 10.549 -1.846 1.00 0.15 C ATOM 749 O ASP A 50 2.496 11.416 -1.167 1.00 0.20 O ATOM 750 CB ASP A 50 4.945 11.406 -3.213 1.00 0.19 C ATOM 751 CG ASP A 50 4.654 12.870 -2.958 1.00 0.29 C ATOM 752 OD1 ASP A 50 3.678 13.394 -3.533 1.00 0.41 O ATOM 753 OD2 ASP A 50 5.383 13.498 -2.158 1.00 0.36 O1- ATOM 0 H ASP A 50 5.232 8.974 -3.296 1.00 0.11 H new ATOM 0 HA ASP A 50 5.037 10.857 -1.142 1.00 0.15 H new ATOM 0 HB2 ASP A 50 6.010 11.282 -3.410 1.00 0.19 H new ATOM 0 HB3 ASP A 50 4.416 11.087 -4.111 1.00 0.19 H new ATOM 758 N LYS A 51 2.392 9.565 -2.437 1.00 0.11 N ATOM 759 CA LYS A 51 0.957 9.425 -2.400 1.00 0.11 C ATOM 760 C LYS A 51 0.557 8.412 -1.348 1.00 0.10 C ATOM 761 O LYS A 51 -0.573 7.975 -1.329 1.00 0.11 O ATOM 762 CB LYS A 51 0.459 8.968 -3.760 1.00 0.13 C ATOM 763 CG LYS A 51 1.486 9.145 -4.843 1.00 0.14 C ATOM 764 CD LYS A 51 0.890 9.038 -6.210 1.00 0.49 C ATOM 765 CE LYS A 51 1.808 9.648 -7.246 1.00 0.45 C ATOM 766 NZ LYS A 51 1.273 9.518 -8.626 1.00 1.47 N1+ ATOM 0 H LYS A 51 2.860 8.829 -2.965 1.00 0.11 H new ATOM 0 HA LYS A 51 0.512 10.388 -2.150 1.00 0.11 H new ATOM 0 HB2 LYS A 51 0.174 7.918 -3.704 1.00 0.13 H new ATOM 0 HB3 LYS A 51 -0.439 9.529 -4.021 1.00 0.13 H new ATOM 0 HG2 LYS A 51 1.964 10.118 -4.732 1.00 0.14 H new ATOM 0 HG3 LYS A 51 2.266 8.392 -4.729 1.00 0.14 H new ATOM 0 HD2 LYS A 51 0.707 7.991 -6.451 1.00 0.49 H new ATOM 0 HD3 LYS A 51 -0.076 9.543 -6.231 1.00 0.49 H new ATOM 0 HE2 LYS A 51 1.960 10.703 -7.016 1.00 0.45 H new ATOM 0 HE3 LYS A 51 2.784 9.166 -7.191 1.00 0.45 H new ATOM 0 HZ1 LYS A 51 1.938 9.951 -9.298 1.00 1.47 H new ATOM 0 HZ2 LYS A 51 1.152 8.511 -8.858 1.00 1.47 H new ATOM 0 HZ3 LYS A 51 0.354 10.000 -8.689 1.00 1.47 H new ATOM 780 N LEU A 52 1.494 7.978 -0.514 1.00 0.09 N ATOM 781 CA LEU A 52 1.159 7.038 0.540 1.00 0.08 C ATOM 782 C LEU A 52 0.274 7.707 1.580 1.00 0.09 C ATOM 783 O LEU A 52 -0.680 7.114 2.073 1.00 0.09 O ATOM 784 CB LEU A 52 2.413 6.489 1.198 1.00 0.08 C ATOM 785 CG LEU A 52 2.284 5.100 1.794 1.00 0.08 C ATOM 786 CD1 LEU A 52 2.476 5.169 3.281 1.00 0.07 C ATOM 787 CD2 LEU A 52 0.956 4.442 1.443 1.00 0.08 C ATOM 0 H LEU A 52 2.474 8.258 -0.547 1.00 0.09 H new ATOM 0 HA LEU A 52 0.615 6.206 0.092 1.00 0.08 H new ATOM 0 HB2 LEU A 52 3.214 6.475 0.459 1.00 0.08 H new ATOM 0 HB3 LEU A 52 2.719 7.177 1.986 1.00 0.08 H new ATOM 0 HG LEU A 52 3.063 4.474 1.360 1.00 0.08 H new ATOM 0 HD11 LEU A 52 2.383 4.170 3.707 1.00 0.07 H new ATOM 0 HD12 LEU A 52 3.467 5.567 3.502 1.00 0.07 H new ATOM 0 HD13 LEU A 52 1.718 5.821 3.716 1.00 0.07 H new ATOM 0 HD21 LEU A 52 0.911 3.450 1.892 1.00 0.08 H new ATOM 0 HD22 LEU A 52 0.136 5.051 1.825 1.00 0.08 H new ATOM 0 HD23 LEU A 52 0.869 4.354 0.360 1.00 0.08 H new ATOM 799 N SER A 53 0.585 8.951 1.900 1.00 0.10 N ATOM 800 CA SER A 53 -0.273 9.739 2.764 1.00 0.11 C ATOM 801 C SER A 53 -1.574 10.060 2.028 1.00 0.11 C ATOM 802 O SER A 53 -2.583 10.425 2.630 1.00 0.13 O ATOM 803 CB SER A 53 0.455 11.014 3.187 1.00 0.14 C ATOM 804 OG SER A 53 1.725 10.703 3.744 1.00 1.25 O ATOM 0 H SER A 53 1.422 9.435 1.575 1.00 0.10 H new ATOM 0 HA SER A 53 -0.517 9.175 3.664 1.00 0.11 H new ATOM 0 HB2 SER A 53 0.580 11.670 2.326 1.00 0.14 H new ATOM 0 HB3 SER A 53 -0.145 11.557 3.917 1.00 0.14 H new ATOM 0 HG SER A 53 2.178 11.531 4.008 1.00 1.25 H new ATOM 810 N GLN A 54 -1.532 9.890 0.713 1.00 0.10 N ATOM 811 CA GLN A 54 -2.693 10.026 -0.130 1.00 0.11 C ATOM 812 C GLN A 54 -3.473 8.717 -0.157 1.00 0.09 C ATOM 813 O GLN A 54 -4.688 8.705 -0.190 1.00 0.10 O ATOM 814 CB GLN A 54 -2.261 10.401 -1.528 1.00 0.12 C ATOM 815 CG GLN A 54 -3.410 10.563 -2.491 1.00 0.17 C ATOM 816 CD GLN A 54 -3.428 11.909 -3.172 1.00 0.69 C ATOM 817 OE1 GLN A 54 -3.978 12.882 -2.654 1.00 1.24 O ATOM 818 NE2 GLN A 54 -2.853 11.961 -4.351 1.00 0.70 N ATOM 0 H GLN A 54 -0.680 9.652 0.206 1.00 0.10 H new ATOM 0 HA GLN A 54 -3.337 10.810 0.268 1.00 0.11 H new ATOM 0 HB2 GLN A 54 -1.697 11.333 -1.488 1.00 0.12 H new ATOM 0 HB3 GLN A 54 -1.584 9.636 -1.908 1.00 0.12 H new ATOM 0 HG2 GLN A 54 -3.355 9.781 -3.248 1.00 0.17 H new ATOM 0 HG3 GLN A 54 -4.348 10.422 -1.955 1.00 0.17 H new ATOM 0 HE21 GLN A 54 -2.410 11.128 -4.739 1.00 0.70 H new ATOM 0 HE22 GLN A 54 -2.849 12.834 -4.879 1.00 0.70 H new ATOM 827 N LEU A 55 -2.742 7.618 -0.135 1.00 0.08 N ATOM 828 CA LEU A 55 -3.299 6.289 -0.053 1.00 0.07 C ATOM 829 C LEU A 55 -3.943 6.132 1.303 1.00 0.07 C ATOM 830 O LEU A 55 -4.903 5.391 1.481 1.00 0.08 O ATOM 831 CB LEU A 55 -2.164 5.290 -0.254 1.00 0.06 C ATOM 832 CG LEU A 55 -2.461 4.094 -1.147 1.00 0.06 C ATOM 833 CD1 LEU A 55 -3.003 2.941 -0.330 1.00 0.06 C ATOM 834 CD2 LEU A 55 -3.432 4.473 -2.253 1.00 0.10 C ATOM 0 H LEU A 55 -1.723 7.629 -0.175 1.00 0.08 H new ATOM 0 HA LEU A 55 -4.056 6.115 -0.817 1.00 0.07 H new ATOM 0 HB2 LEU A 55 -1.310 5.824 -0.672 1.00 0.06 H new ATOM 0 HB3 LEU A 55 -1.860 4.918 0.724 1.00 0.06 H new ATOM 0 HG LEU A 55 -1.528 3.776 -1.611 1.00 0.06 H new ATOM 0 HD11 LEU A 55 -3.209 2.095 -0.986 1.00 0.06 H new ATOM 0 HD12 LEU A 55 -2.267 2.648 0.419 1.00 0.06 H new ATOM 0 HD13 LEU A 55 -3.924 3.248 0.166 1.00 0.06 H new ATOM 0 HD21 LEU A 55 -3.629 3.602 -2.878 1.00 0.10 H new ATOM 0 HD22 LEU A 55 -4.366 4.823 -1.813 1.00 0.10 H new ATOM 0 HD23 LEU A 55 -2.998 5.266 -2.862 1.00 0.10 H new ATOM 846 N LYS A 56 -3.416 6.888 2.250 1.00 0.07 N ATOM 847 CA LYS A 56 -3.995 6.965 3.571 1.00 0.08 C ATOM 848 C LYS A 56 -5.207 7.858 3.509 1.00 0.09 C ATOM 849 O LYS A 56 -6.170 7.671 4.226 1.00 0.12 O ATOM 850 CB LYS A 56 -2.985 7.528 4.569 1.00 0.10 C ATOM 851 CG LYS A 56 -3.407 7.387 6.023 1.00 0.11 C ATOM 852 CD LYS A 56 -4.453 6.300 6.194 1.00 0.11 C ATOM 853 CE LYS A 56 -4.721 6.000 7.655 1.00 0.20 C ATOM 854 NZ LYS A 56 -5.284 7.180 8.366 1.00 0.82 N1+ ATOM 0 H LYS A 56 -2.581 7.460 2.123 1.00 0.07 H new ATOM 0 HA LYS A 56 -4.278 5.966 3.904 1.00 0.08 H new ATOM 0 HB2 LYS A 56 -2.030 7.022 4.428 1.00 0.10 H new ATOM 0 HB3 LYS A 56 -2.822 8.583 4.349 1.00 0.10 H new ATOM 0 HG2 LYS A 56 -2.536 7.155 6.635 1.00 0.11 H new ATOM 0 HG3 LYS A 56 -3.805 8.336 6.382 1.00 0.11 H new ATOM 0 HD2 LYS A 56 -5.380 6.609 5.711 1.00 0.11 H new ATOM 0 HD3 LYS A 56 -4.119 5.392 5.692 1.00 0.11 H new ATOM 0 HE2 LYS A 56 -5.415 5.163 7.733 1.00 0.20 H new ATOM 0 HE3 LYS A 56 -3.794 5.692 8.139 1.00 0.20 H new ATOM 0 HZ1 LYS A 56 -5.702 6.875 9.268 1.00 0.82 H new ATOM 0 HZ2 LYS A 56 -4.526 7.868 8.551 1.00 0.82 H new ATOM 0 HZ3 LYS A 56 -6.017 7.623 7.777 1.00 0.82 H new ATOM 868 N THR A 57 -5.136 8.812 2.621 1.00 0.09 N ATOM 869 CA THR A 57 -6.204 9.737 2.383 1.00 0.10 C ATOM 870 C THR A 57 -7.369 9.026 1.723 1.00 0.09 C ATOM 871 O THR A 57 -8.520 9.273 2.043 1.00 0.11 O ATOM 872 CB THR A 57 -5.695 10.887 1.504 1.00 0.11 C ATOM 873 OG1 THR A 57 -5.597 12.100 2.252 1.00 0.14 O ATOM 874 CG2 THR A 57 -6.546 11.087 0.273 1.00 0.12 C ATOM 0 H THR A 57 -4.318 8.969 2.033 1.00 0.09 H new ATOM 0 HA THR A 57 -6.551 10.148 3.331 1.00 0.10 H new ATOM 0 HB THR A 57 -4.698 10.607 1.165 1.00 0.11 H new ATOM 0 HG1 THR A 57 -5.269 12.817 1.670 1.00 0.14 H new ATOM 0 HG21 THR A 57 -6.145 11.912 -0.316 1.00 0.12 H new ATOM 0 HG22 THR A 57 -6.539 10.176 -0.326 1.00 0.12 H new ATOM 0 HG23 THR A 57 -7.569 11.318 0.571 1.00 0.12 H new ATOM 882 N LEU A 58 -7.044 8.150 0.794 1.00 0.09 N ATOM 883 CA LEU A 58 -8.012 7.352 0.104 1.00 0.09 C ATOM 884 C LEU A 58 -8.586 6.306 1.018 1.00 0.09 C ATOM 885 O LEU A 58 -9.776 6.057 1.011 1.00 0.12 O ATOM 886 CB LEU A 58 -7.311 6.742 -1.075 1.00 0.11 C ATOM 887 CG LEU A 58 -6.833 7.780 -2.060 1.00 0.11 C ATOM 888 CD1 LEU A 58 -5.625 7.266 -2.809 1.00 0.13 C ATOM 889 CD2 LEU A 58 -7.966 8.161 -2.995 1.00 0.16 C ATOM 0 H LEU A 58 -6.083 7.977 0.500 1.00 0.09 H new ATOM 0 HA LEU A 58 -8.855 7.955 -0.233 1.00 0.09 H new ATOM 0 HB2 LEU A 58 -6.460 6.157 -0.726 1.00 0.11 H new ATOM 0 HB3 LEU A 58 -7.987 6.051 -1.579 1.00 0.11 H new ATOM 0 HG LEU A 58 -6.527 8.681 -1.528 1.00 0.11 H new ATOM 0 HD11 LEU A 58 -5.287 8.022 -3.518 1.00 0.13 H new ATOM 0 HD12 LEU A 58 -4.824 7.048 -2.102 1.00 0.13 H new ATOM 0 HD13 LEU A 58 -5.891 6.357 -3.348 1.00 0.13 H new ATOM 0 HD21 LEU A 58 -7.616 8.911 -3.704 1.00 0.16 H new ATOM 0 HD22 LEU A 58 -8.303 7.278 -3.537 1.00 0.16 H new ATOM 0 HD23 LEU A 58 -8.794 8.569 -2.416 1.00 0.16 H new ATOM 901 N LEU A 59 -7.734 5.713 1.816 1.00 0.07 N ATOM 902 CA LEU A 59 -8.181 4.846 2.886 1.00 0.07 C ATOM 903 C LEU A 59 -9.027 5.659 3.858 1.00 0.09 C ATOM 904 O LEU A 59 -10.017 5.190 4.379 1.00 0.11 O ATOM 905 CB LEU A 59 -6.967 4.262 3.594 1.00 0.07 C ATOM 906 CG LEU A 59 -7.193 2.936 4.307 1.00 0.08 C ATOM 907 CD1 LEU A 59 -7.232 3.140 5.783 1.00 0.09 C ATOM 908 CD2 LEU A 59 -8.483 2.302 3.876 1.00 0.08 C ATOM 0 H LEU A 59 -6.721 5.813 1.747 1.00 0.07 H new ATOM 0 HA LEU A 59 -8.783 4.029 2.488 1.00 0.07 H new ATOM 0 HB2 LEU A 59 -6.171 4.128 2.861 1.00 0.07 H new ATOM 0 HB3 LEU A 59 -6.610 4.989 4.323 1.00 0.07 H new ATOM 0 HG LEU A 59 -6.365 2.278 4.043 1.00 0.08 H new ATOM 0 HD11 LEU A 59 -7.394 2.183 6.278 1.00 0.09 H new ATOM 0 HD12 LEU A 59 -6.286 3.565 6.117 1.00 0.09 H new ATOM 0 HD13 LEU A 59 -8.045 3.821 6.035 1.00 0.09 H new ATOM 0 HD21 LEU A 59 -8.617 1.357 4.402 1.00 0.08 H new ATOM 0 HD22 LEU A 59 -9.313 2.969 4.111 1.00 0.08 H new ATOM 0 HD23 LEU A 59 -8.457 2.119 2.802 1.00 0.08 H new ATOM 920 N ASP A 60 -8.622 6.889 4.074 1.00 0.09 N ATOM 921 CA ASP A 60 -9.389 7.854 4.846 1.00 0.11 C ATOM 922 C ASP A 60 -10.700 8.165 4.150 1.00 0.12 C ATOM 923 O ASP A 60 -11.639 8.690 4.747 1.00 0.16 O ATOM 924 CB ASP A 60 -8.578 9.136 5.009 1.00 0.17 C ATOM 925 CG ASP A 60 -8.115 9.369 6.436 1.00 0.42 C ATOM 926 OD1 ASP A 60 -7.335 8.548 6.960 1.00 0.66 O ATOM 927 OD2 ASP A 60 -8.530 10.380 7.048 1.00 0.66 O1- ATOM 0 H ASP A 60 -7.741 7.257 3.717 1.00 0.09 H new ATOM 0 HA ASP A 60 -9.605 7.430 5.827 1.00 0.11 H new ATOM 0 HB2 ASP A 60 -7.708 9.095 4.353 1.00 0.17 H new ATOM 0 HB3 ASP A 60 -9.181 9.984 4.686 1.00 0.17 H new ATOM 932 N LYS A 61 -10.741 7.864 2.871 1.00 0.12 N ATOM 933 CA LYS A 61 -11.956 7.967 2.110 1.00 0.14 C ATOM 934 C LYS A 61 -12.779 6.714 2.284 1.00 0.12 C ATOM 935 O LYS A 61 -13.992 6.704 2.111 1.00 0.17 O ATOM 936 CB LYS A 61 -11.637 8.213 0.646 1.00 0.19 C ATOM 937 CG LYS A 61 -10.895 9.501 0.454 1.00 0.25 C ATOM 938 CD LYS A 61 -10.999 10.020 -0.971 1.00 0.39 C ATOM 939 CE LYS A 61 -10.315 11.370 -1.118 1.00 1.20 C ATOM 940 NZ LYS A 61 -10.512 11.951 -2.471 1.00 1.92 N1+ ATOM 0 H LYS A 61 -9.934 7.543 2.336 1.00 0.12 H new ATOM 0 HA LYS A 61 -12.539 8.813 2.475 1.00 0.14 H new ATOM 0 HB2 LYS A 61 -11.040 7.387 0.259 1.00 0.19 H new ATOM 0 HB3 LYS A 61 -12.562 8.235 0.070 1.00 0.19 H new ATOM 0 HG2 LYS A 61 -11.289 10.250 1.141 1.00 0.25 H new ATOM 0 HG3 LYS A 61 -9.845 9.355 0.709 1.00 0.25 H new ATOM 0 HD2 LYS A 61 -10.545 9.303 -1.655 1.00 0.39 H new ATOM 0 HD3 LYS A 61 -12.048 10.109 -1.252 1.00 0.39 H new ATOM 0 HE2 LYS A 61 -10.706 12.058 -0.368 1.00 1.20 H new ATOM 0 HE3 LYS A 61 -9.248 11.259 -0.923 1.00 1.20 H new ATOM 0 HZ1 LYS A 61 -10.029 12.871 -2.528 1.00 1.92 H new ATOM 0 HZ2 LYS A 61 -10.116 11.308 -3.186 1.00 1.92 H new ATOM 0 HZ3 LYS A 61 -11.528 12.082 -2.648 1.00 1.92 H new ATOM 954 N LEU A 62 -12.095 5.673 2.690 1.00 0.10 N ATOM 955 CA LEU A 62 -12.727 4.393 2.951 1.00 0.11 C ATOM 956 C LEU A 62 -13.229 4.409 4.357 1.00 0.12 C ATOM 957 O LEU A 62 -14.085 3.626 4.748 1.00 0.14 O ATOM 958 CB LEU A 62 -11.761 3.218 2.790 1.00 0.11 C ATOM 959 CG LEU A 62 -11.553 2.724 1.368 1.00 0.11 C ATOM 960 CD1 LEU A 62 -12.729 3.114 0.529 1.00 0.13 C ATOM 961 CD2 LEU A 62 -10.282 3.261 0.768 1.00 0.11 C ATOM 0 H LEU A 62 -11.088 5.683 2.850 1.00 0.10 H new ATOM 0 HA LEU A 62 -13.531 4.256 2.228 1.00 0.11 H new ATOM 0 HB2 LEU A 62 -10.793 3.509 3.199 1.00 0.11 H new ATOM 0 HB3 LEU A 62 -12.125 2.387 3.394 1.00 0.11 H new ATOM 0 HG LEU A 62 -11.463 1.638 1.395 1.00 0.11 H new ATOM 0 HD11 LEU A 62 -12.581 2.760 -0.491 1.00 0.13 H new ATOM 0 HD12 LEU A 62 -13.634 2.667 0.941 1.00 0.13 H new ATOM 0 HD13 LEU A 62 -12.830 4.199 0.526 1.00 0.13 H new ATOM 0 HD21 LEU A 62 -10.172 2.884 -0.249 1.00 0.11 H new ATOM 0 HD22 LEU A 62 -10.321 4.350 0.749 1.00 0.11 H new ATOM 0 HD23 LEU A 62 -9.432 2.939 1.369 1.00 0.11 H new ATOM 973 N GLU A 63 -12.608 5.279 5.117 1.00 0.11 N ATOM 974 CA GLU A 63 -12.965 5.520 6.489 1.00 0.14 C ATOM 975 C GLU A 63 -14.463 5.618 6.694 1.00 0.16 C ATOM 976 O GLU A 63 -15.169 6.306 5.952 1.00 0.20 O ATOM 977 CB GLU A 63 -12.305 6.785 6.974 1.00 0.16 C ATOM 978 CG GLU A 63 -11.033 6.537 7.741 1.00 0.17 C ATOM 979 CD GLU A 63 -10.633 7.710 8.603 1.00 0.85 C ATOM 980 OE1 GLU A 63 -10.845 8.862 8.173 1.00 1.29 O ATOM 981 OE2 GLU A 63 -10.088 7.494 9.700 1.00 1.75 O1- ATOM 0 H GLU A 63 -11.827 5.848 4.791 1.00 0.11 H new ATOM 0 HA GLU A 63 -12.614 4.665 7.066 1.00 0.14 H new ATOM 0 HB2 GLU A 63 -12.086 7.424 6.118 1.00 0.16 H new ATOM 0 HB3 GLU A 63 -13.003 7.331 7.609 1.00 0.16 H new ATOM 0 HG2 GLU A 63 -11.159 5.656 8.370 1.00 0.17 H new ATOM 0 HG3 GLU A 63 -10.228 6.316 7.040 1.00 0.17 H new ATOM 988 N GLY A 64 -14.938 4.913 7.702 1.00 0.18 N ATOM 989 CA GLY A 64 -16.347 4.900 7.993 1.00 0.20 C ATOM 990 C GLY A 64 -17.067 3.834 7.205 1.00 0.20 C ATOM 991 O GLY A 64 -18.197 3.480 7.515 1.00 0.26 O ATOM 0 H GLY A 64 -14.366 4.345 8.328 1.00 0.18 H new ATOM 0 HA2 GLY A 64 -16.497 4.729 9.059 1.00 0.20 H new ATOM 0 HA3 GLY A 64 -16.776 5.875 7.763 1.00 0.20 H new ATOM 995 N SER A 65 -16.396 3.310 6.189 1.00 0.16 N ATOM 996 CA SER A 65 -16.981 2.311 5.308 1.00 0.16 C ATOM 997 C SER A 65 -16.315 0.960 5.568 1.00 0.18 C ATOM 998 O SER A 65 -15.237 0.911 6.152 1.00 0.25 O ATOM 999 CB SER A 65 -16.762 2.763 3.862 1.00 0.19 C ATOM 1000 OG SER A 65 -16.849 4.174 3.769 1.00 0.27 O ATOM 0 H SER A 65 -15.437 3.564 5.954 1.00 0.16 H new ATOM 0 HA SER A 65 -18.050 2.204 5.492 1.00 0.16 H new ATOM 0 HB2 SER A 65 -15.785 2.428 3.513 1.00 0.19 H new ATOM 0 HB3 SER A 65 -17.507 2.302 3.213 1.00 0.19 H new ATOM 0 HG SER A 65 -15.993 4.573 4.032 1.00 0.27 H new ATOM 1006 N ARG A 66 -16.944 -0.132 5.151 1.00 0.21 N ATOM 1007 CA ARG A 66 -16.369 -1.462 5.364 1.00 0.22 C ATOM 1008 C ARG A 66 -15.085 -1.648 4.573 1.00 0.21 C ATOM 1009 O ARG A 66 -14.169 -2.347 5.006 1.00 0.24 O ATOM 1010 CB ARG A 66 -17.351 -2.545 4.960 1.00 0.26 C ATOM 1011 CG ARG A 66 -17.611 -2.570 3.475 1.00 0.47 C ATOM 1012 CD ARG A 66 -18.363 -3.811 3.059 1.00 0.47 C ATOM 1013 NE ARG A 66 -18.676 -3.813 1.634 1.00 1.46 N ATOM 1014 CZ ARG A 66 -19.577 -4.614 1.066 1.00 1.87 C ATOM 1015 NH1 ARG A 66 -20.225 -5.519 1.794 1.00 1.50 N1+ ATOM 1016 NH2 ARG A 66 -19.815 -4.520 -0.236 1.00 3.05 N ATOM 0 H ARG A 66 -17.843 -0.128 4.668 1.00 0.21 H new ATOM 0 HA ARG A 66 -16.146 -1.544 6.428 1.00 0.22 H new ATOM 0 HB2 ARG A 66 -16.965 -3.515 5.274 1.00 0.26 H new ATOM 0 HB3 ARG A 66 -18.293 -2.391 5.487 1.00 0.26 H new ATOM 0 HG2 ARG A 66 -18.182 -1.686 3.191 1.00 0.47 H new ATOM 0 HG3 ARG A 66 -16.663 -2.522 2.939 1.00 0.47 H new ATOM 0 HD2 ARG A 66 -17.768 -4.692 3.300 1.00 0.47 H new ATOM 0 HD3 ARG A 66 -19.287 -3.883 3.633 1.00 0.47 H new ATOM 0 HE ARG A 66 -18.173 -3.159 1.034 1.00 1.46 H new ATOM 0 HH11 ARG A 66 -20.033 -5.603 2.792 1.00 1.50 H new ATOM 0 HH12 ARG A 66 -20.914 -6.129 1.354 1.00 1.50 H new ATOM 0 HH21 ARG A 66 -19.309 -3.836 -0.799 1.00 3.05 H new ATOM 0 HH22 ARG A 66 -20.504 -5.132 -0.674 1.00 3.05 H new ATOM 1030 N GLU A 67 -15.031 -0.988 3.428 1.00 0.19 N ATOM 1031 CA GLU A 67 -13.907 -1.082 2.514 1.00 0.18 C ATOM 1032 C GLU A 67 -12.651 -0.714 3.240 1.00 0.15 C ATOM 1033 O GLU A 67 -11.612 -1.318 3.064 1.00 0.14 O ATOM 1034 CB GLU A 67 -14.145 -0.122 1.378 1.00 0.19 C ATOM 1035 CG GLU A 67 -14.320 -0.771 0.044 1.00 0.33 C ATOM 1036 CD GLU A 67 -13.090 -1.479 -0.471 1.00 1.54 C ATOM 1037 OE1 GLU A 67 -13.114 -2.720 -0.592 1.00 1.70 O ATOM 1038 OE2 GLU A 67 -12.085 -0.786 -0.728 1.00 2.51 O1- ATOM 0 H GLU A 67 -15.773 -0.367 3.105 1.00 0.19 H new ATOM 0 HA GLU A 67 -13.807 -2.097 2.128 1.00 0.18 H new ATOM 0 HB2 GLU A 67 -15.033 0.470 1.599 1.00 0.19 H new ATOM 0 HB3 GLU A 67 -13.306 0.571 1.323 1.00 0.19 H new ATOM 0 HG2 GLU A 67 -15.138 -1.489 0.107 1.00 0.33 H new ATOM 0 HG3 GLU A 67 -14.617 -0.012 -0.680 1.00 0.33 H new ATOM 1045 N HIS A 68 -12.813 0.271 4.084 1.00 0.14 N ATOM 1046 CA HIS A 68 -11.764 0.778 4.946 1.00 0.13 C ATOM 1047 C HIS A 68 -10.945 -0.308 5.562 1.00 0.14 C ATOM 1048 O HIS A 68 -9.758 -0.202 5.627 1.00 0.13 O ATOM 1049 CB HIS A 68 -12.357 1.553 6.083 1.00 0.15 C ATOM 1050 CG HIS A 68 -11.332 2.347 6.780 1.00 0.15 C ATOM 1051 ND1 HIS A 68 -10.624 3.364 6.318 1.00 0.17 N flip ATOM 1052 CD2 HIS A 68 -10.884 2.112 8.052 1.00 0.14 C flip ATOM 1053 CE1 HIS A 68 -9.755 3.744 7.286 1.00 0.17 C flip ATOM 1054 NE2 HIS A 68 -9.924 2.972 8.323 1.00 0.15 N flip ATOM 0 H HIS A 68 -13.701 0.760 4.198 1.00 0.14 H new ATOM 0 HA HIS A 68 -11.133 1.397 4.309 1.00 0.13 H new ATOM 0 HB2 HIS A 68 -13.139 2.213 5.707 1.00 0.15 H new ATOM 0 HB3 HIS A 68 -12.830 0.867 6.786 1.00 0.15 H new ATOM 0 HD1 HIS A 68 -10.716 3.788 5.395 1.00 0.17 H new ATOM 0 HD2 HIS A 68 -11.255 1.350 8.721 1.00 0.14 H new ATOM 0 HE1 HIS A 68 -9.042 4.551 7.211 1.00 0.17 H new ATOM 1063 N THR A 69 -11.604 -1.301 6.065 1.00 0.15 N ATOM 1064 CA THR A 69 -10.944 -2.415 6.708 1.00 0.16 C ATOM 1065 C THR A 69 -9.973 -3.081 5.771 1.00 0.15 C ATOM 1066 O THR A 69 -8.787 -3.244 6.044 1.00 0.15 O ATOM 1067 CB THR A 69 -11.981 -3.450 7.046 1.00 0.19 C ATOM 1068 OG1 THR A 69 -12.930 -2.938 7.991 1.00 0.22 O ATOM 1069 CG2 THR A 69 -11.324 -4.711 7.545 1.00 0.21 C ATOM 0 H THR A 69 -12.621 -1.372 6.047 1.00 0.15 H new ATOM 0 HA THR A 69 -10.421 -2.039 7.587 1.00 0.16 H new ATOM 0 HB THR A 69 -12.531 -3.697 6.138 1.00 0.19 H new ATOM 0 HG1 THR A 69 -13.595 -3.629 8.194 1.00 0.22 H new ATOM 0 HG21 THR A 69 -12.089 -5.449 7.785 1.00 0.21 H new ATOM 0 HG22 THR A 69 -10.666 -5.108 6.773 1.00 0.21 H new ATOM 0 HG23 THR A 69 -10.741 -4.488 8.439 1.00 0.21 H new ATOM 1077 N LEU A 70 -10.542 -3.423 4.657 1.00 0.15 N ATOM 1078 CA LEU A 70 -9.915 -4.165 3.613 1.00 0.16 C ATOM 1079 C LEU A 70 -8.813 -3.337 3.089 1.00 0.13 C ATOM 1080 O LEU A 70 -7.678 -3.761 2.950 1.00 0.12 O ATOM 1081 CB LEU A 70 -11.006 -4.442 2.561 1.00 0.18 C ATOM 1082 CG LEU A 70 -10.581 -4.740 1.122 1.00 0.20 C ATOM 1083 CD1 LEU A 70 -10.382 -3.454 0.333 1.00 0.19 C ATOM 1084 CD2 LEU A 70 -9.340 -5.611 1.101 1.00 0.21 C ATOM 0 H LEU A 70 -11.508 -3.178 4.442 1.00 0.15 H new ATOM 0 HA LEU A 70 -9.493 -5.117 3.936 1.00 0.16 H new ATOM 0 HB2 LEU A 70 -11.597 -5.288 2.913 1.00 0.18 H new ATOM 0 HB3 LEU A 70 -11.669 -3.577 2.537 1.00 0.18 H new ATOM 0 HG LEU A 70 -11.382 -5.295 0.635 1.00 0.20 H new ATOM 0 HD11 LEU A 70 -10.080 -3.695 -0.686 1.00 0.19 H new ATOM 0 HD12 LEU A 70 -11.316 -2.892 0.312 1.00 0.19 H new ATOM 0 HD13 LEU A 70 -9.607 -2.852 0.808 1.00 0.19 H new ATOM 0 HD21 LEU A 70 -9.054 -5.812 0.069 1.00 0.21 H new ATOM 0 HD22 LEU A 70 -8.525 -5.096 1.610 1.00 0.21 H new ATOM 0 HD23 LEU A 70 -9.548 -6.552 1.609 1.00 0.21 H new ATOM 1096 N ALA A 71 -9.175 -2.127 2.910 1.00 0.11 N ATOM 1097 CA ALA A 71 -8.360 -1.168 2.287 1.00 0.09 C ATOM 1098 C ALA A 71 -7.345 -0.612 3.255 1.00 0.07 C ATOM 1099 O ALA A 71 -6.347 -0.082 2.852 1.00 0.06 O ATOM 1100 CB ALA A 71 -9.257 -0.105 1.742 1.00 0.10 C ATOM 0 H ALA A 71 -10.082 -1.766 3.205 1.00 0.11 H new ATOM 0 HA ALA A 71 -7.787 -1.616 1.475 1.00 0.09 H new ATOM 0 HB1 ALA A 71 -8.657 0.660 1.249 1.00 0.10 H new ATOM 0 HB2 ALA A 71 -9.947 -0.545 1.022 1.00 0.10 H new ATOM 0 HB3 ALA A 71 -9.823 0.347 2.557 1.00 0.10 H new ATOM 1106 N LYS A 72 -7.612 -0.733 4.534 1.00 0.08 N ATOM 1107 CA LYS A 72 -6.661 -0.399 5.540 1.00 0.09 C ATOM 1108 C LYS A 72 -5.687 -1.507 5.578 1.00 0.10 C ATOM 1109 O LYS A 72 -4.503 -1.320 5.786 1.00 0.10 O ATOM 1110 CB LYS A 72 -7.337 -0.289 6.872 1.00 0.11 C ATOM 1111 CG LYS A 72 -6.418 0.206 7.937 1.00 0.14 C ATOM 1112 CD LYS A 72 -7.157 1.105 8.886 1.00 0.17 C ATOM 1113 CE LYS A 72 -6.487 1.178 10.246 1.00 0.22 C ATOM 1114 NZ LYS A 72 -6.408 -0.155 10.901 1.00 1.35 N1+ ATOM 0 H LYS A 72 -8.504 -1.069 4.897 1.00 0.08 H new ATOM 0 HA LYS A 72 -6.181 0.555 5.322 1.00 0.09 H new ATOM 0 HB2 LYS A 72 -8.189 0.385 6.789 1.00 0.11 H new ATOM 0 HB3 LYS A 72 -7.729 -1.265 7.159 1.00 0.11 H new ATOM 0 HG2 LYS A 72 -5.993 -0.637 8.481 1.00 0.14 H new ATOM 0 HG3 LYS A 72 -5.586 0.747 7.486 1.00 0.14 H new ATOM 0 HD2 LYS A 72 -7.221 2.106 8.460 1.00 0.17 H new ATOM 0 HD3 LYS A 72 -8.178 0.744 9.005 1.00 0.17 H new ATOM 0 HE2 LYS A 72 -5.483 1.587 10.134 1.00 0.22 H new ATOM 0 HE3 LYS A 72 -7.041 1.864 10.887 1.00 0.22 H new ATOM 0 HZ1 LYS A 72 -6.371 -0.033 11.933 1.00 1.35 H new ATOM 0 HZ2 LYS A 72 -7.246 -0.716 10.648 1.00 1.35 H new ATOM 0 HZ3 LYS A 72 -5.551 -0.649 10.580 1.00 1.35 H new ATOM 1128 N SER A 73 -6.215 -2.679 5.336 1.00 0.10 N ATOM 1129 CA SER A 73 -5.381 -3.838 5.291 1.00 0.12 C ATOM 1130 C SER A 73 -4.621 -3.879 3.966 1.00 0.11 C ATOM 1131 O SER A 73 -3.659 -4.626 3.813 1.00 0.13 O ATOM 1132 CB SER A 73 -6.191 -5.119 5.504 1.00 0.16 C ATOM 1133 OG SER A 73 -6.930 -5.061 6.715 1.00 1.18 O ATOM 0 H SER A 73 -7.207 -2.849 5.170 1.00 0.10 H new ATOM 0 HA SER A 73 -4.660 -3.777 6.106 1.00 0.12 H new ATOM 0 HB2 SER A 73 -6.872 -5.266 4.666 1.00 0.16 H new ATOM 0 HB3 SER A 73 -5.520 -5.978 5.524 1.00 0.16 H new ATOM 0 HG SER A 73 -7.663 -4.418 6.620 1.00 1.18 H new ATOM 1139 N LYS A 74 -5.080 -3.085 3.000 1.00 0.09 N ATOM 1140 CA LYS A 74 -4.345 -2.854 1.784 1.00 0.08 C ATOM 1141 C LYS A 74 -3.370 -1.745 1.986 1.00 0.06 C ATOM 1142 O LYS A 74 -2.178 -1.879 1.757 1.00 0.05 O ATOM 1143 CB LYS A 74 -5.297 -2.463 0.702 1.00 0.08 C ATOM 1144 CG LYS A 74 -6.311 -3.521 0.458 1.00 0.10 C ATOM 1145 CD LYS A 74 -7.321 -3.045 -0.511 1.00 0.12 C ATOM 1146 CE LYS A 74 -7.016 -3.634 -1.838 1.00 0.22 C ATOM 1147 NZ LYS A 74 -7.416 -5.063 -1.940 1.00 1.02 N1+ ATOM 0 H LYS A 74 -5.971 -2.591 3.050 1.00 0.09 H new ATOM 0 HA LYS A 74 -3.813 -3.765 1.509 1.00 0.08 H new ATOM 0 HB2 LYS A 74 -5.798 -1.534 0.975 1.00 0.08 H new ATOM 0 HB3 LYS A 74 -4.744 -2.269 -0.217 1.00 0.08 H new ATOM 0 HG2 LYS A 74 -5.826 -4.419 0.077 1.00 0.10 H new ATOM 0 HG3 LYS A 74 -6.796 -3.794 1.395 1.00 0.10 H new ATOM 0 HD2 LYS A 74 -8.321 -3.335 -0.189 1.00 0.12 H new ATOM 0 HD3 LYS A 74 -7.308 -1.957 -0.568 1.00 0.12 H new ATOM 0 HE2 LYS A 74 -7.529 -3.062 -2.611 1.00 0.22 H new ATOM 0 HE3 LYS A 74 -5.947 -3.546 -2.033 1.00 0.22 H new ATOM 0 HZ1 LYS A 74 -6.872 -5.522 -2.698 1.00 1.02 H new ATOM 0 HZ2 LYS A 74 -7.224 -5.542 -1.037 1.00 1.02 H new ATOM 0 HZ3 LYS A 74 -8.431 -5.125 -2.156 1.00 1.02 H new ATOM 1161 N TYR A 75 -3.925 -0.647 2.420 1.00 0.05 N ATOM 1162 CA TYR A 75 -3.194 0.544 2.700 1.00 0.04 C ATOM 1163 C TYR A 75 -2.012 0.251 3.589 1.00 0.05 C ATOM 1164 O TYR A 75 -0.890 0.541 3.236 1.00 0.05 O ATOM 1165 CB TYR A 75 -4.090 1.548 3.406 1.00 0.05 C ATOM 1166 CG TYR A 75 -3.275 2.559 4.164 1.00 0.05 C ATOM 1167 CD1 TYR A 75 -3.087 2.437 5.529 1.00 0.09 C ATOM 1168 CD2 TYR A 75 -2.639 3.594 3.496 1.00 0.07 C ATOM 1169 CE1 TYR A 75 -2.287 3.327 6.214 1.00 0.15 C ATOM 1170 CE2 TYR A 75 -1.842 4.494 4.164 1.00 0.13 C ATOM 1171 CZ TYR A 75 -1.665 4.358 5.530 1.00 0.08 C ATOM 1172 OH TYR A 75 -0.861 5.242 6.213 1.00 0.25 O ATOM 0 H TYR A 75 -4.927 -0.560 2.591 1.00 0.05 H new ATOM 0 HA TYR A 75 -2.842 0.952 1.752 1.00 0.04 H new ATOM 0 HB2 TYR A 75 -4.718 2.057 2.675 1.00 0.05 H new ATOM 0 HB3 TYR A 75 -4.757 1.026 4.092 1.00 0.05 H new ATOM 0 HD1 TYR A 75 -3.573 1.635 6.065 1.00 0.09 H new ATOM 0 HD2 TYR A 75 -2.772 3.696 2.429 1.00 0.07 H new ATOM 0 HE1 TYR A 75 -2.146 3.220 7.279 1.00 0.15 H new ATOM 0 HE2 TYR A 75 -1.359 5.298 3.628 1.00 0.13 H new ATOM 0 HH TYR A 75 -0.499 5.905 5.588 1.00 0.25 H new ATOM 1182 N ASP A 76 -2.292 -0.347 4.739 1.00 0.06 N ATOM 1183 CA ASP A 76 -1.299 -0.520 5.783 1.00 0.08 C ATOM 1184 C ASP A 76 -0.212 -1.400 5.249 1.00 0.09 C ATOM 1185 O ASP A 76 0.970 -1.241 5.526 1.00 0.13 O ATOM 1186 CB ASP A 76 -1.895 -1.221 6.993 1.00 0.13 C ATOM 1187 CG ASP A 76 -1.348 -0.695 8.304 1.00 0.39 C ATOM 1188 OD1 ASP A 76 -1.840 0.346 8.789 1.00 0.56 O ATOM 1189 OD2 ASP A 76 -0.432 -1.332 8.870 1.00 0.65 O1- ATOM 0 H ASP A 76 -3.211 -0.724 4.971 1.00 0.06 H new ATOM 0 HA ASP A 76 -0.929 0.462 6.079 1.00 0.08 H new ATOM 0 HB2 ASP A 76 -2.978 -1.099 6.981 1.00 0.13 H new ATOM 0 HB3 ASP A 76 -1.694 -2.290 6.923 1.00 0.13 H new ATOM 1194 N SER A 77 -0.684 -2.321 4.450 1.00 0.07 N ATOM 1195 CA SER A 77 0.115 -3.319 3.803 1.00 0.07 C ATOM 1196 C SER A 77 1.077 -2.630 2.870 1.00 0.06 C ATOM 1197 O SER A 77 2.297 -2.724 2.999 1.00 0.06 O ATOM 1198 CB SER A 77 -0.854 -4.214 3.027 1.00 0.08 C ATOM 1199 OG SER A 77 -0.208 -5.171 2.214 1.00 0.10 O ATOM 0 H SER A 77 -1.676 -2.396 4.226 1.00 0.07 H new ATOM 0 HA SER A 77 0.693 -3.915 4.509 1.00 0.07 H new ATOM 0 HB2 SER A 77 -1.505 -4.729 3.733 1.00 0.08 H new ATOM 0 HB3 SER A 77 -1.492 -3.589 2.402 1.00 0.08 H new ATOM 0 HG SER A 77 0.760 -5.122 2.358 1.00 0.10 H new ATOM 1205 N LEU A 78 0.482 -1.857 2.000 1.00 0.04 N ATOM 1206 CA LEU A 78 1.152 -1.164 0.945 1.00 0.04 C ATOM 1207 C LEU A 78 2.072 -0.112 1.544 1.00 0.04 C ATOM 1208 O LEU A 78 3.192 0.117 1.092 1.00 0.04 O ATOM 1209 CB LEU A 78 0.035 -0.552 0.121 1.00 0.03 C ATOM 1210 CG LEU A 78 0.420 0.108 -1.180 1.00 0.03 C ATOM 1211 CD1 LEU A 78 0.477 1.589 -0.950 1.00 0.03 C ATOM 1212 CD2 LEU A 78 1.750 -0.417 -1.672 1.00 0.04 C ATOM 0 H LEU A 78 -0.524 -1.690 2.013 1.00 0.04 H new ATOM 0 HA LEU A 78 1.782 -1.804 0.327 1.00 0.04 H new ATOM 0 HB2 LEU A 78 -0.690 -1.335 -0.099 1.00 0.03 H new ATOM 0 HB3 LEU A 78 -0.473 0.189 0.738 1.00 0.03 H new ATOM 0 HG LEU A 78 -0.318 -0.118 -1.949 1.00 0.03 H new ATOM 0 HD11 LEU A 78 0.754 2.091 -1.877 1.00 0.03 H new ATOM 0 HD12 LEU A 78 -0.500 1.944 -0.623 1.00 0.03 H new ATOM 0 HD13 LEU A 78 1.219 1.810 -0.183 1.00 0.03 H new ATOM 0 HD21 LEU A 78 2.009 0.072 -2.611 1.00 0.04 H new ATOM 0 HD22 LEU A 78 2.521 -0.209 -0.930 1.00 0.04 H new ATOM 0 HD23 LEU A 78 1.680 -1.493 -1.830 1.00 0.04 H new ATOM 1224 N ALA A 79 1.576 0.467 2.608 1.00 0.04 N ATOM 1225 CA ALA A 79 2.260 1.488 3.361 1.00 0.04 C ATOM 1226 C ALA A 79 3.475 0.918 4.009 1.00 0.05 C ATOM 1227 O ALA A 79 4.496 1.569 4.098 1.00 0.07 O ATOM 1228 CB ALA A 79 1.301 2.061 4.399 1.00 0.05 C ATOM 0 H ALA A 79 0.658 0.234 2.986 1.00 0.04 H new ATOM 0 HA ALA A 79 2.583 2.289 2.696 1.00 0.04 H new ATOM 0 HB1 ALA A 79 1.808 2.835 4.975 1.00 0.05 H new ATOM 0 HB2 ALA A 79 0.435 2.492 3.896 1.00 0.05 H new ATOM 0 HB3 ALA A 79 0.973 1.266 5.069 1.00 0.05 H new ATOM 1234 N THR A 80 3.371 -0.311 4.406 1.00 0.05 N ATOM 1235 CA THR A 80 4.465 -0.985 5.032 1.00 0.05 C ATOM 1236 C THR A 80 5.502 -1.387 4.005 1.00 0.05 C ATOM 1237 O THR A 80 6.689 -1.311 4.259 1.00 0.05 O ATOM 1238 CB THR A 80 3.963 -2.225 5.732 1.00 0.06 C ATOM 1239 OG1 THR A 80 3.106 -1.865 6.823 1.00 0.07 O ATOM 1240 CG2 THR A 80 5.124 -3.061 6.233 1.00 0.07 C ATOM 0 H THR A 80 2.527 -0.875 4.306 1.00 0.05 H new ATOM 0 HA THR A 80 4.921 -0.306 5.753 1.00 0.05 H new ATOM 0 HB THR A 80 3.393 -2.818 5.017 1.00 0.06 H new ATOM 0 HG1 THR A 80 2.299 -1.431 6.476 1.00 0.07 H new ATOM 0 HG21 THR A 80 4.742 -3.950 6.735 1.00 0.07 H new ATOM 0 HG22 THR A 80 5.748 -3.359 5.390 1.00 0.07 H new ATOM 0 HG23 THR A 80 5.718 -2.475 6.935 1.00 0.07 H new ATOM 1248 N GLN A 81 5.040 -1.800 2.838 1.00 0.05 N ATOM 1249 CA GLN A 81 5.880 -2.256 1.800 1.00 0.05 C ATOM 1250 C GLN A 81 6.689 -1.131 1.298 1.00 0.05 C ATOM 1251 O GLN A 81 7.875 -1.274 1.033 1.00 0.05 O ATOM 1252 CB GLN A 81 4.997 -2.834 0.729 1.00 0.05 C ATOM 1253 CG GLN A 81 4.365 -4.082 1.258 1.00 0.05 C ATOM 1254 CD GLN A 81 3.087 -4.468 0.611 1.00 0.07 C ATOM 1255 OE1 GLN A 81 2.240 -5.015 1.438 1.00 0.09 O flip ATOM 1256 NE2 GLN A 81 2.860 -4.259 -0.572 1.00 0.07 N flip ATOM 0 H GLN A 81 4.048 -1.819 2.603 1.00 0.05 H new ATOM 0 HA GLN A 81 6.572 -3.023 2.147 1.00 0.05 H new ATOM 0 HB2 GLN A 81 4.231 -2.114 0.440 1.00 0.05 H new ATOM 0 HB3 GLN A 81 5.580 -3.054 -0.165 1.00 0.05 H new ATOM 0 HG2 GLN A 81 5.073 -4.904 1.146 1.00 0.05 H new ATOM 0 HG3 GLN A 81 4.189 -3.956 2.326 1.00 0.05 H new ATOM 0 HE21 GLN A 81 3.573 -3.826 -1.159 1.00 0.07 H new ATOM 0 HE22 GLN A 81 1.958 -4.517 -0.972 1.00 0.07 H new ATOM 1265 N ILE A 82 6.062 0.008 1.207 1.00 0.04 N ATOM 1266 CA ILE A 82 6.807 1.147 0.835 1.00 0.04 C ATOM 1267 C ILE A 82 7.632 1.619 2.026 1.00 0.05 C ATOM 1268 O ILE A 82 8.804 1.860 1.874 1.00 0.05 O ATOM 1269 CB ILE A 82 5.967 2.316 0.260 1.00 0.05 C ATOM 1270 CG1 ILE A 82 5.237 3.080 1.323 1.00 0.05 C ATOM 1271 CG2 ILE A 82 4.967 1.877 -0.777 1.00 0.05 C ATOM 1272 CD1 ILE A 82 5.986 4.306 1.734 1.00 0.06 C ATOM 0 H ILE A 82 5.068 0.158 1.382 1.00 0.04 H new ATOM 0 HA ILE A 82 7.451 0.834 0.013 1.00 0.04 H new ATOM 0 HB ILE A 82 6.704 2.964 -0.214 1.00 0.05 H new ATOM 0 HG12 ILE A 82 4.250 3.362 0.956 1.00 0.05 H new ATOM 0 HG13 ILE A 82 5.083 2.439 2.191 1.00 0.05 H new ATOM 0 HG21 ILE A 82 4.413 2.744 -1.138 1.00 0.05 H new ATOM 0 HG22 ILE A 82 5.489 1.407 -1.610 1.00 0.05 H new ATOM 0 HG23 ILE A 82 4.274 1.162 -0.334 1.00 0.05 H new ATOM 0 HD11 ILE A 82 5.425 4.833 2.506 1.00 0.06 H new ATOM 0 HD12 ILE A 82 6.963 4.022 2.125 1.00 0.06 H new ATOM 0 HD13 ILE A 82 6.117 4.959 0.871 1.00 0.06 H new ATOM 1284 N LYS A 83 7.017 1.726 3.216 1.00 0.05 N ATOM 1285 CA LYS A 83 7.723 2.169 4.427 1.00 0.05 C ATOM 1286 C LYS A 83 8.941 1.327 4.715 1.00 0.05 C ATOM 1287 O LYS A 83 9.907 1.794 5.299 1.00 0.06 O ATOM 1288 CB LYS A 83 6.797 2.126 5.629 1.00 0.06 C ATOM 1289 CG LYS A 83 6.434 3.507 6.119 1.00 0.10 C ATOM 1290 CD LYS A 83 5.646 4.230 5.059 1.00 0.12 C ATOM 1291 CE LYS A 83 5.672 5.723 5.250 1.00 0.20 C ATOM 1292 NZ LYS A 83 5.064 6.149 6.537 1.00 0.95 N1+ ATOM 0 H LYS A 83 6.031 1.511 3.364 1.00 0.05 H new ATOM 0 HA LYS A 83 8.049 3.193 4.244 1.00 0.05 H new ATOM 0 HB2 LYS A 83 5.888 1.585 5.366 1.00 0.06 H new ATOM 0 HB3 LYS A 83 7.276 1.571 6.435 1.00 0.06 H new ATOM 0 HG2 LYS A 83 5.849 3.436 7.036 1.00 0.10 H new ATOM 0 HG3 LYS A 83 7.337 4.067 6.360 1.00 0.10 H new ATOM 0 HD2 LYS A 83 6.050 3.984 4.077 1.00 0.12 H new ATOM 0 HD3 LYS A 83 4.613 3.881 5.075 1.00 0.12 H new ATOM 0 HE2 LYS A 83 6.704 6.072 5.207 1.00 0.20 H new ATOM 0 HE3 LYS A 83 5.140 6.199 4.427 1.00 0.20 H new ATOM 0 HZ1 LYS A 83 5.078 7.187 6.601 1.00 0.95 H new ATOM 0 HZ2 LYS A 83 4.081 5.812 6.585 1.00 0.95 H new ATOM 0 HZ3 LYS A 83 5.607 5.746 7.327 1.00 0.95 H new ATOM 1306 N ALA A 84 8.858 0.085 4.335 1.00 0.05 N ATOM 1307 CA ALA A 84 9.958 -0.824 4.385 1.00 0.05 C ATOM 1308 C ALA A 84 11.016 -0.396 3.445 1.00 0.04 C ATOM 1309 O ALA A 84 12.191 -0.317 3.786 1.00 0.05 O ATOM 1310 CB ALA A 84 9.458 -2.138 3.932 1.00 0.05 C ATOM 0 H ALA A 84 8.000 -0.331 3.973 1.00 0.05 H new ATOM 0 HA ALA A 84 10.365 -0.862 5.396 1.00 0.05 H new ATOM 0 HB1 ALA A 84 10.271 -2.864 3.955 1.00 0.05 H new ATOM 0 HB2 ALA A 84 8.656 -2.469 4.592 1.00 0.05 H new ATOM 0 HB3 ALA A 84 9.078 -2.051 2.914 1.00 0.05 H new ATOM 1316 N ILE A 85 10.575 -0.132 2.244 1.00 0.04 N ATOM 1317 CA ILE A 85 11.448 0.305 1.229 1.00 0.04 C ATOM 1318 C ILE A 85 12.101 1.558 1.689 1.00 0.04 C ATOM 1319 O ILE A 85 13.304 1.706 1.618 1.00 0.05 O ATOM 1320 CB ILE A 85 10.688 0.548 -0.071 1.00 0.04 C ATOM 1321 CG1 ILE A 85 10.276 -0.788 -0.646 1.00 0.04 C ATOM 1322 CG2 ILE A 85 11.522 1.367 -1.032 1.00 0.04 C ATOM 1323 CD1 ILE A 85 9.315 -0.697 -1.796 1.00 0.04 C ATOM 0 H ILE A 85 9.600 -0.219 1.959 1.00 0.04 H new ATOM 0 HA ILE A 85 12.199 -0.461 1.032 1.00 0.04 H new ATOM 0 HB ILE A 85 9.786 1.130 0.118 1.00 0.04 H new ATOM 0 HG12 ILE A 85 11.169 -1.319 -0.975 1.00 0.04 H new ATOM 0 HG13 ILE A 85 9.823 -1.386 0.144 1.00 0.04 H new ATOM 0 HG21 ILE A 85 10.962 1.529 -1.953 1.00 0.04 H new ATOM 0 HG22 ILE A 85 11.760 2.329 -0.578 1.00 0.04 H new ATOM 0 HG23 ILE A 85 12.445 0.834 -1.258 1.00 0.04 H new ATOM 0 HD11 ILE A 85 9.072 -1.700 -2.148 1.00 0.04 H new ATOM 0 HD12 ILE A 85 8.403 -0.196 -1.470 1.00 0.04 H new ATOM 0 HD13 ILE A 85 9.771 -0.129 -2.607 1.00 0.04 H new ATOM 1335 N GLN A 86 11.279 2.410 2.249 1.00 0.04 N ATOM 1336 CA GLN A 86 11.704 3.650 2.763 1.00 0.05 C ATOM 1337 C GLN A 86 12.714 3.396 3.814 1.00 0.05 C ATOM 1338 O GLN A 86 13.783 3.911 3.746 1.00 0.07 O ATOM 1339 CB GLN A 86 10.538 4.387 3.365 1.00 0.06 C ATOM 1340 CG GLN A 86 9.403 4.518 2.396 1.00 0.06 C ATOM 1341 CD GLN A 86 8.940 5.928 2.209 1.00 0.07 C ATOM 1342 OE1 GLN A 86 8.062 6.418 2.919 1.00 0.09 O ATOM 1343 NE2 GLN A 86 9.531 6.584 1.247 1.00 0.08 N ATOM 0 H GLN A 86 10.279 2.240 2.353 1.00 0.04 H new ATOM 0 HA GLN A 86 12.128 4.255 1.962 1.00 0.05 H new ATOM 0 HB2 GLN A 86 10.196 3.861 4.256 1.00 0.06 H new ATOM 0 HB3 GLN A 86 10.860 5.378 3.684 1.00 0.06 H new ATOM 0 HG2 GLN A 86 9.710 4.114 1.432 1.00 0.06 H new ATOM 0 HG3 GLN A 86 8.566 3.912 2.744 1.00 0.06 H new ATOM 0 HE21 GLN A 86 10.253 6.129 0.688 1.00 0.08 H new ATOM 0 HE22 GLN A 86 9.270 7.551 1.054 1.00 0.08 H new ATOM 1352 N ASP A 87 12.350 2.531 4.742 1.00 0.05 N ATOM 1353 CA ASP A 87 13.205 2.185 5.875 1.00 0.06 C ATOM 1354 C ASP A 87 14.586 1.876 5.403 1.00 0.06 C ATOM 1355 O ASP A 87 15.557 2.494 5.804 1.00 0.08 O ATOM 1356 CB ASP A 87 12.714 0.932 6.598 1.00 0.08 C ATOM 1357 CG ASP A 87 12.826 1.048 8.107 1.00 0.20 C ATOM 1358 OD1 ASP A 87 11.879 1.554 8.744 1.00 0.40 O ATOM 1359 OD2 ASP A 87 13.859 0.629 8.671 1.00 0.39 O1- ATOM 0 H ASP A 87 11.453 2.045 4.737 1.00 0.05 H new ATOM 0 HA ASP A 87 13.184 3.043 6.547 1.00 0.06 H new ATOM 0 HB2 ASP A 87 11.675 0.745 6.328 1.00 0.08 H new ATOM 0 HB3 ASP A 87 13.291 0.072 6.259 1.00 0.08 H new ATOM 1364 N VAL A 88 14.662 0.919 4.525 1.00 0.04 N ATOM 1365 CA VAL A 88 15.936 0.417 4.113 1.00 0.04 C ATOM 1366 C VAL A 88 16.611 1.406 3.149 1.00 0.04 C ATOM 1367 O VAL A 88 17.794 1.672 3.286 1.00 0.05 O ATOM 1368 CB VAL A 88 15.807 -0.994 3.524 1.00 0.04 C ATOM 1369 CG1 VAL A 88 14.770 -1.796 4.293 1.00 0.04 C ATOM 1370 CG2 VAL A 88 15.462 -0.939 2.071 1.00 0.04 C ATOM 0 H VAL A 88 13.858 0.473 4.083 1.00 0.04 H new ATOM 0 HA VAL A 88 16.583 0.327 4.986 1.00 0.04 H new ATOM 0 HB VAL A 88 16.771 -1.493 3.620 1.00 0.04 H new ATOM 0 HG11 VAL A 88 14.690 -2.794 3.863 1.00 0.04 H new ATOM 0 HG12 VAL A 88 15.071 -1.874 5.338 1.00 0.04 H new ATOM 0 HG13 VAL A 88 13.804 -1.296 4.231 1.00 0.04 H new ATOM 0 HG21 VAL A 88 15.377 -1.952 1.679 1.00 0.04 H new ATOM 0 HG22 VAL A 88 14.513 -0.419 1.942 1.00 0.04 H new ATOM 0 HG23 VAL A 88 16.244 -0.406 1.531 1.00 0.04 H new ATOM 1380 N ASN A 89 15.836 2.000 2.229 1.00 0.05 N ATOM 1381 CA ASN A 89 16.304 3.072 1.352 1.00 0.06 C ATOM 1382 C ASN A 89 16.792 4.234 2.170 1.00 0.07 C ATOM 1383 O ASN A 89 17.673 4.994 1.767 1.00 0.09 O ATOM 1384 CB ASN A 89 15.142 3.553 0.501 1.00 0.06 C ATOM 1385 CG ASN A 89 14.805 2.613 -0.623 1.00 0.06 C ATOM 1386 OD1 ASN A 89 15.275 1.485 -0.663 1.00 0.05 O ATOM 1387 ND2 ASN A 89 13.944 3.061 -1.510 1.00 0.08 N ATOM 0 H ASN A 89 14.861 1.745 2.075 1.00 0.05 H new ATOM 0 HA ASN A 89 17.114 2.692 0.730 1.00 0.06 H new ATOM 0 HB2 ASN A 89 14.264 3.682 1.134 1.00 0.06 H new ATOM 0 HB3 ASN A 89 15.383 4.532 0.088 1.00 0.06 H new ATOM 0 HD21 ASN A 89 13.640 2.459 -2.275 1.00 0.08 H new ATOM 0 HD22 ASN A 89 13.580 4.011 -1.433 1.00 0.08 H new ATOM 1394 N ALA A 90 16.191 4.345 3.330 1.00 0.07 N ATOM 1395 CA ALA A 90 16.446 5.423 4.254 1.00 0.08 C ATOM 1396 C ALA A 90 17.793 5.234 4.894 1.00 0.09 C ATOM 1397 O ALA A 90 18.352 6.138 5.508 1.00 0.12 O ATOM 1398 CB ALA A 90 15.358 5.445 5.300 1.00 0.09 C ATOM 0 H ALA A 90 15.498 3.676 3.664 1.00 0.07 H new ATOM 0 HA ALA A 90 16.448 6.375 3.724 1.00 0.08 H new ATOM 0 HB1 ALA A 90 15.545 6.258 6.002 1.00 0.09 H new ATOM 0 HB2 ALA A 90 14.392 5.597 4.818 1.00 0.09 H new ATOM 0 HB3 ALA A 90 15.350 4.496 5.837 1.00 0.09 H new ATOM 1404 N GLN A 91 18.295 4.029 4.741 1.00 0.07 N ATOM 1405 CA GLN A 91 19.563 3.652 5.283 1.00 0.08 C ATOM 1406 C GLN A 91 20.647 3.982 4.298 1.00 0.08 C ATOM 1407 O GLN A 91 21.791 4.118 4.664 1.00 0.10 O ATOM 1408 CB GLN A 91 19.560 2.168 5.629 1.00 0.07 C ATOM 1409 CG GLN A 91 18.469 1.756 6.600 1.00 0.08 C ATOM 1410 CD GLN A 91 18.185 2.779 7.682 1.00 0.11 C ATOM 1411 OE1 GLN A 91 18.835 2.838 8.715 1.00 0.25 O ATOM 1412 NE2 GLN A 91 17.179 3.566 7.456 1.00 0.14 N ATOM 0 H GLN A 91 17.823 3.283 4.231 1.00 0.07 H new ATOM 0 HA GLN A 91 19.753 4.209 6.201 1.00 0.08 H new ATOM 0 HB2 GLN A 91 19.449 1.593 4.710 1.00 0.07 H new ATOM 0 HB3 GLN A 91 20.528 1.904 6.055 1.00 0.07 H new ATOM 0 HG2 GLN A 91 17.552 1.570 6.041 1.00 0.08 H new ATOM 0 HG3 GLN A 91 18.753 0.815 7.070 1.00 0.08 H new ATOM 0 HE21 GLN A 91 16.658 3.490 6.582 1.00 0.14 H new ATOM 0 HE22 GLN A 91 16.909 4.261 8.152 1.00 0.14 H new ATOM 1421 N PHE A 92 20.273 4.138 3.051 1.00 0.08 N ATOM 1422 CA PHE A 92 21.223 4.538 2.022 1.00 0.09 C ATOM 1423 C PHE A 92 21.188 6.016 1.783 1.00 0.11 C ATOM 1424 O PHE A 92 20.221 6.706 2.105 1.00 0.12 O ATOM 1425 CB PHE A 92 20.967 3.831 0.691 1.00 0.09 C ATOM 1426 CG PHE A 92 20.852 2.366 0.812 1.00 0.07 C ATOM 1427 CD1 PHE A 92 21.913 1.544 0.520 1.00 0.07 C ATOM 1428 CD2 PHE A 92 19.679 1.815 1.246 1.00 0.06 C ATOM 1429 CE1 PHE A 92 21.798 0.193 0.665 1.00 0.08 C ATOM 1430 CE2 PHE A 92 19.553 0.470 1.390 1.00 0.06 C ATOM 1431 CZ PHE A 92 20.616 -0.345 1.103 1.00 0.06 C ATOM 0 H PHE A 92 19.320 3.996 2.717 1.00 0.08 H new ATOM 0 HA PHE A 92 22.204 4.247 2.399 1.00 0.09 H new ATOM 0 HB2 PHE A 92 20.050 4.224 0.251 1.00 0.09 H new ATOM 0 HB3 PHE A 92 21.778 4.068 0.002 1.00 0.09 H new ATOM 0 HD1 PHE A 92 22.843 1.970 0.174 1.00 0.07 H new ATOM 0 HD2 PHE A 92 18.842 2.457 1.477 1.00 0.06 H new ATOM 0 HE1 PHE A 92 22.635 -0.450 0.436 1.00 0.08 H new ATOM 0 HE2 PHE A 92 18.620 0.045 1.729 1.00 0.06 H new ATOM 0 HZ PHE A 92 20.522 -1.414 1.222 1.00 0.06 H new ATOM 1441 N GLU A 93 22.279 6.480 1.213 1.00 0.12 N ATOM 1442 CA GLU A 93 22.418 7.847 0.813 1.00 0.14 C ATOM 1443 C GLU A 93 21.413 8.149 -0.291 1.00 0.14 C ATOM 1444 O GLU A 93 21.020 9.293 -0.515 1.00 0.16 O ATOM 1445 CB GLU A 93 23.836 8.095 0.330 1.00 0.16 C ATOM 1446 CG GLU A 93 24.893 7.727 1.358 1.00 0.17 C ATOM 1447 CD GLU A 93 26.159 8.542 1.216 1.00 0.22 C ATOM 1448 OE1 GLU A 93 26.143 9.743 1.560 1.00 0.45 O ATOM 1449 OE2 GLU A 93 27.182 7.986 0.768 1.00 0.37 O1- ATOM 0 H GLU A 93 23.098 5.905 1.016 1.00 0.12 H new ATOM 0 HA GLU A 93 22.222 8.505 1.659 1.00 0.14 H new ATOM 0 HB2 GLU A 93 24.008 7.520 -0.580 1.00 0.16 H new ATOM 0 HB3 GLU A 93 23.945 9.147 0.068 1.00 0.16 H new ATOM 0 HG2 GLU A 93 24.485 7.870 2.359 1.00 0.17 H new ATOM 0 HG3 GLU A 93 25.135 6.669 1.260 1.00 0.17 H new ATOM 1456 N LYS A 94 21.024 7.084 -0.983 1.00 0.13 N ATOM 1457 CA LYS A 94 19.969 7.128 -1.981 1.00 0.14 C ATOM 1458 C LYS A 94 19.239 5.803 -1.970 1.00 0.12 C ATOM 1459 O LYS A 94 19.854 4.757 -1.794 1.00 0.12 O ATOM 1460 CB LYS A 94 20.488 7.415 -3.392 1.00 0.21 C ATOM 1461 CG LYS A 94 21.998 7.567 -3.518 1.00 0.75 C ATOM 1462 CD LYS A 94 22.388 7.963 -4.933 1.00 1.25 C ATOM 1463 CE LYS A 94 23.897 8.033 -5.114 1.00 2.08 C ATOM 1464 NZ LYS A 94 24.546 6.699 -4.988 1.00 2.94 N1+ ATOM 0 H LYS A 94 21.437 6.159 -0.864 1.00 0.13 H new ATOM 0 HA LYS A 94 19.302 7.950 -1.720 1.00 0.14 H new ATOM 0 HB2 LYS A 94 20.166 6.608 -4.050 1.00 0.21 H new ATOM 0 HB3 LYS A 94 20.017 8.329 -3.754 1.00 0.21 H new ATOM 0 HG2 LYS A 94 22.351 8.321 -2.815 1.00 0.75 H new ATOM 0 HG3 LYS A 94 22.485 6.629 -3.251 1.00 0.75 H new ATOM 0 HD2 LYS A 94 21.972 7.243 -5.638 1.00 1.25 H new ATOM 0 HD3 LYS A 94 21.950 8.932 -5.171 1.00 1.25 H new ATOM 0 HE2 LYS A 94 24.124 8.453 -6.094 1.00 2.08 H new ATOM 0 HE3 LYS A 94 24.318 8.711 -4.371 1.00 2.08 H new ATOM 0 HZ1 LYS A 94 25.545 6.771 -5.268 1.00 2.94 H new ATOM 0 HZ2 LYS A 94 24.485 6.375 -4.002 1.00 2.94 H new ATOM 0 HZ3 LYS A 94 24.062 6.018 -5.607 1.00 2.94 H new ATOM 1478 N PRO A 95 17.921 5.850 -2.160 1.00 0.11 N ATOM 1479 CA PRO A 95 17.038 4.691 -2.062 1.00 0.09 C ATOM 1480 C PRO A 95 17.529 3.514 -2.825 1.00 0.08 C ATOM 1481 O PRO A 95 17.965 3.649 -3.971 1.00 0.10 O ATOM 1482 CB PRO A 95 15.754 5.192 -2.698 1.00 0.11 C ATOM 1483 CG PRO A 95 15.749 6.625 -2.371 1.00 0.13 C ATOM 1484 CD PRO A 95 17.178 7.054 -2.536 1.00 0.14 C ATOM 0 HA PRO A 95 16.946 4.349 -1.031 1.00 0.09 H new ATOM 0 HB2 PRO A 95 15.748 5.026 -3.775 1.00 0.11 H new ATOM 0 HB3 PRO A 95 14.879 4.684 -2.292 1.00 0.11 H new ATOM 0 HG2 PRO A 95 15.088 7.181 -3.036 1.00 0.13 H new ATOM 0 HG3 PRO A 95 15.397 6.799 -1.354 1.00 0.13 H new ATOM 0 HD2 PRO A 95 17.393 7.359 -3.560 1.00 0.14 H new ATOM 0 HD3 PRO A 95 17.424 7.899 -1.893 1.00 0.14 H new ATOM 1492 N ALA A 96 17.437 2.344 -2.229 1.00 0.06 N ATOM 1493 CA ALA A 96 17.790 1.211 -2.986 1.00 0.06 C ATOM 1494 C ALA A 96 16.738 0.140 -2.893 1.00 0.05 C ATOM 1495 O ALA A 96 17.019 -1.015 -2.606 1.00 0.05 O ATOM 1496 CB ALA A 96 19.077 0.695 -2.407 1.00 0.05 C ATOM 0 H ALA A 96 17.134 2.176 -1.270 1.00 0.06 H new ATOM 0 HA ALA A 96 17.890 1.479 -4.038 1.00 0.06 H new ATOM 0 HB1 ALA A 96 19.397 -0.188 -2.960 1.00 0.05 H new ATOM 0 HB2 ALA A 96 19.844 1.466 -2.480 1.00 0.05 H new ATOM 0 HB3 ALA A 96 18.925 0.432 -1.360 1.00 0.05 H new ATOM 1502 N ILE A 97 15.538 0.550 -3.197 1.00 0.06 N ATOM 1503 CA ILE A 97 14.496 -0.233 -3.785 1.00 0.07 C ATOM 1504 C ILE A 97 13.718 0.722 -4.598 1.00 0.08 C ATOM 1505 O ILE A 97 12.929 1.457 -4.040 1.00 0.10 O ATOM 1506 CB ILE A 97 13.581 -0.877 -2.769 1.00 0.07 C ATOM 1507 CG1 ILE A 97 14.253 -2.071 -2.165 1.00 0.06 C ATOM 1508 CG2 ILE A 97 12.231 -1.248 -3.369 1.00 0.08 C ATOM 1509 CD1 ILE A 97 14.769 -1.785 -0.797 1.00 0.05 C ATOM 0 H ILE A 97 15.245 1.512 -3.026 1.00 0.06 H new ATOM 0 HA ILE A 97 14.928 -1.055 -4.355 1.00 0.07 H new ATOM 0 HB ILE A 97 13.382 -0.148 -1.983 1.00 0.07 H new ATOM 0 HG12 ILE A 97 13.548 -2.901 -2.121 1.00 0.06 H new ATOM 0 HG13 ILE A 97 15.077 -2.387 -2.805 1.00 0.06 H new ATOM 0 HG21 ILE A 97 11.606 -1.708 -2.603 1.00 0.08 H new ATOM 0 HG22 ILE A 97 11.741 -0.350 -3.746 1.00 0.08 H new ATOM 0 HG23 ILE A 97 12.378 -1.952 -4.188 1.00 0.08 H new ATOM 0 HD11 ILE A 97 15.249 -2.677 -0.395 1.00 0.05 H new ATOM 0 HD12 ILE A 97 15.494 -0.973 -0.844 1.00 0.05 H new ATOM 0 HD13 ILE A 97 13.942 -1.495 -0.149 1.00 0.05 H new ATOM 1521 N VAL A 98 13.946 0.785 -5.846 1.00 0.09 N ATOM 1522 CA VAL A 98 13.254 1.765 -6.633 1.00 0.10 C ATOM 1523 C VAL A 98 12.639 1.118 -7.838 1.00 0.10 C ATOM 1524 O VAL A 98 13.327 0.618 -8.728 1.00 0.14 O ATOM 1525 CB VAL A 98 14.161 2.943 -6.991 1.00 0.10 C ATOM 1526 CG1 VAL A 98 14.510 3.701 -5.706 1.00 0.10 C ATOM 1527 CG2 VAL A 98 15.407 2.460 -7.709 1.00 0.11 C ATOM 0 H VAL A 98 14.595 0.186 -6.357 1.00 0.09 H new ATOM 0 HA VAL A 98 12.443 2.184 -6.037 1.00 0.10 H new ATOM 0 HB VAL A 98 13.643 3.618 -7.672 1.00 0.10 H new ATOM 0 HG11 VAL A 98 15.157 4.545 -5.946 1.00 0.10 H new ATOM 0 HG12 VAL A 98 13.595 4.066 -5.239 1.00 0.10 H new ATOM 0 HG13 VAL A 98 15.026 3.032 -5.018 1.00 0.10 H new ATOM 0 HG21 VAL A 98 16.039 3.313 -7.955 1.00 0.11 H new ATOM 0 HG22 VAL A 98 15.957 1.775 -7.063 1.00 0.11 H new ATOM 0 HG23 VAL A 98 15.122 1.944 -8.626 1.00 0.11 H new ATOM 1537 N ASP A 99 11.325 1.096 -7.805 1.00 0.09 N ATOM 1538 CA ASP A 99 10.520 0.353 -8.766 1.00 0.11 C ATOM 1539 C ASP A 99 10.647 -1.135 -8.479 1.00 0.09 C ATOM 1540 O ASP A 99 10.853 -1.949 -9.376 1.00 0.11 O ATOM 1541 CB ASP A 99 10.924 0.646 -10.209 1.00 0.14 C ATOM 1542 CG ASP A 99 9.875 0.210 -11.223 1.00 0.31 C ATOM 1543 OD1 ASP A 99 10.117 -0.778 -11.954 1.00 0.53 O ATOM 1544 OD2 ASP A 99 8.794 0.840 -11.287 1.00 0.52 O1- ATOM 0 H ASP A 99 10.775 1.596 -7.107 1.00 0.09 H new ATOM 0 HA ASP A 99 9.484 0.671 -8.654 1.00 0.11 H new ATOM 0 HB2 ASP A 99 11.105 1.715 -10.319 1.00 0.14 H new ATOM 0 HB3 ASP A 99 11.864 0.139 -10.427 1.00 0.14 H new ATOM 1549 N GLY A 100 10.526 -1.477 -7.205 1.00 0.07 N ATOM 1550 CA GLY A 100 10.584 -2.858 -6.787 1.00 0.08 C ATOM 1551 C GLY A 100 11.941 -3.478 -6.976 1.00 0.08 C ATOM 1552 O GLY A 100 12.118 -4.662 -6.721 1.00 0.10 O ATOM 0 H GLY A 100 10.387 -0.811 -6.445 1.00 0.07 H new ATOM 0 HA2 GLY A 100 10.305 -2.925 -5.736 1.00 0.08 H new ATOM 0 HA3 GLY A 100 9.848 -3.432 -7.349 1.00 0.08 H new ATOM 1556 N VAL A 101 12.893 -2.700 -7.445 1.00 0.08 N ATOM 1557 CA VAL A 101 14.219 -3.200 -7.640 1.00 0.09 C ATOM 1558 C VAL A 101 15.226 -2.310 -6.974 1.00 0.08 C ATOM 1559 O VAL A 101 15.192 -1.089 -7.062 1.00 0.09 O ATOM 1560 CB VAL A 101 14.558 -3.387 -9.124 1.00 0.11 C ATOM 1561 CG1 VAL A 101 14.471 -2.067 -9.886 1.00 0.12 C ATOM 1562 CG2 VAL A 101 15.935 -4.024 -9.272 1.00 0.15 C ATOM 0 H VAL A 101 12.764 -1.720 -7.696 1.00 0.08 H new ATOM 0 HA VAL A 101 14.260 -4.185 -7.175 1.00 0.09 H new ATOM 0 HB VAL A 101 13.820 -4.058 -9.562 1.00 0.11 H new ATOM 0 HG11 VAL A 101 14.717 -2.235 -10.934 1.00 0.12 H new ATOM 0 HG12 VAL A 101 13.459 -1.669 -9.810 1.00 0.12 H new ATOM 0 HG13 VAL A 101 15.175 -1.353 -9.458 1.00 0.12 H new ATOM 0 HG21 VAL A 101 16.165 -4.152 -10.330 1.00 0.15 H new ATOM 0 HG22 VAL A 101 16.685 -3.380 -8.813 1.00 0.15 H new ATOM 0 HG23 VAL A 101 15.941 -4.996 -8.779 1.00 0.15 H new ATOM 1572 N LEU A 102 16.114 -2.971 -6.316 1.00 0.07 N ATOM 1573 CA LEU A 102 17.133 -2.364 -5.535 1.00 0.07 C ATOM 1574 C LEU A 102 18.132 -1.610 -6.398 1.00 0.09 C ATOM 1575 O LEU A 102 18.331 -1.904 -7.576 1.00 0.11 O ATOM 1576 CB LEU A 102 17.823 -3.485 -4.782 1.00 0.07 C ATOM 1577 CG LEU A 102 19.316 -3.304 -4.530 1.00 0.07 C ATOM 1578 CD1 LEU A 102 19.537 -2.344 -3.385 1.00 0.06 C ATOM 1579 CD2 LEU A 102 19.999 -4.623 -4.243 1.00 0.07 C ATOM 0 H LEU A 102 16.151 -3.990 -6.308 1.00 0.07 H new ATOM 0 HA LEU A 102 16.701 -1.630 -4.855 1.00 0.07 H new ATOM 0 HB2 LEU A 102 17.325 -3.609 -3.820 1.00 0.07 H new ATOM 0 HB3 LEU A 102 17.679 -4.411 -5.338 1.00 0.07 H new ATOM 0 HG LEU A 102 19.758 -2.892 -5.437 1.00 0.07 H new ATOM 0 HD11 LEU A 102 20.607 -2.222 -3.214 1.00 0.06 H new ATOM 0 HD12 LEU A 102 19.096 -1.378 -3.630 1.00 0.06 H new ATOM 0 HD13 LEU A 102 19.068 -2.739 -2.484 1.00 0.06 H new ATOM 0 HD21 LEU A 102 21.061 -4.452 -4.069 1.00 0.07 H new ATOM 0 HD22 LEU A 102 19.555 -5.078 -3.358 1.00 0.07 H new ATOM 0 HD23 LEU A 102 19.874 -5.291 -5.095 1.00 0.07 H new ATOM 1591 N ASP A 103 18.746 -0.641 -5.773 1.00 0.09 N ATOM 1592 CA ASP A 103 19.806 0.128 -6.369 1.00 0.11 C ATOM 1593 C ASP A 103 21.096 -0.265 -5.706 1.00 0.11 C ATOM 1594 O ASP A 103 21.438 0.269 -4.675 1.00 0.10 O ATOM 1595 CB ASP A 103 19.611 1.607 -6.118 1.00 0.13 C ATOM 1596 CG ASP A 103 19.842 2.447 -7.354 1.00 0.20 C ATOM 1597 OD1 ASP A 103 18.866 2.707 -8.087 1.00 0.46 O ATOM 1598 OD2 ASP A 103 20.995 2.856 -7.600 1.00 0.48 O1- ATOM 0 H ASP A 103 18.520 -0.359 -4.819 1.00 0.09 H new ATOM 0 HA ASP A 103 19.814 -0.063 -7.442 1.00 0.11 H new ATOM 0 HB2 ASP A 103 18.599 1.778 -5.752 1.00 0.13 H new ATOM 0 HB3 ASP A 103 20.293 1.930 -5.332 1.00 0.13 H new ATOM 1603 N THR A 104 21.802 -1.178 -6.302 1.00 0.12 N ATOM 1604 CA THR A 104 23.065 -1.670 -5.763 1.00 0.14 C ATOM 1605 C THR A 104 24.101 -0.584 -5.821 1.00 0.16 C ATOM 1606 O THR A 104 25.173 -0.658 -5.220 1.00 0.19 O ATOM 1607 CB THR A 104 23.546 -2.876 -6.558 1.00 0.16 C ATOM 1608 OG1 THR A 104 24.334 -2.460 -7.684 1.00 0.20 O ATOM 1609 CG2 THR A 104 22.336 -3.619 -7.054 1.00 0.16 C ATOM 0 H THR A 104 21.529 -1.615 -7.182 1.00 0.12 H new ATOM 0 HA THR A 104 22.909 -1.969 -4.726 1.00 0.14 H new ATOM 0 HB THR A 104 24.162 -3.510 -5.920 1.00 0.16 H new ATOM 0 HG1 THR A 104 24.635 -3.249 -8.182 1.00 0.20 H new ATOM 0 HG21 THR A 104 22.654 -4.490 -7.628 1.00 0.16 H new ATOM 0 HG22 THR A 104 21.735 -3.944 -6.205 1.00 0.16 H new ATOM 0 HG23 THR A 104 21.741 -2.963 -7.689 1.00 0.16 H new ATOM 1617 N ASN A 105 23.733 0.432 -6.551 1.00 0.16 N ATOM 1618 CA ASN A 105 24.558 1.594 -6.740 1.00 0.20 C ATOM 1619 C ASN A 105 24.365 2.538 -5.577 1.00 0.19 C ATOM 1620 O ASN A 105 24.987 3.597 -5.484 1.00 0.26 O ATOM 1621 CB ASN A 105 24.170 2.275 -8.035 1.00 0.26 C ATOM 1622 CG ASN A 105 25.362 2.747 -8.839 1.00 0.37 C ATOM 1623 OD1 ASN A 105 25.812 3.888 -8.709 1.00 0.70 O ATOM 1624 ND2 ASN A 105 25.882 1.874 -9.682 1.00 0.90 N ATOM 0 H ASN A 105 22.838 0.477 -7.039 1.00 0.16 H new ATOM 0 HA ASN A 105 25.607 1.302 -6.790 1.00 0.20 H new ATOM 0 HB2 ASN A 105 23.582 1.584 -8.640 1.00 0.26 H new ATOM 0 HB3 ASN A 105 23.529 3.128 -7.812 1.00 0.26 H new ATOM 0 HD21 ASN A 105 26.685 2.134 -10.255 1.00 0.90 H new ATOM 0 HD22 ASN A 105 25.481 0.939 -9.760 1.00 0.90 H new ATOM 1631 N ALA A 106 23.479 2.127 -4.698 1.00 0.14 N ATOM 1632 CA ALA A 106 23.153 2.902 -3.507 1.00 0.13 C ATOM 1633 C ALA A 106 24.238 2.798 -2.472 1.00 0.14 C ATOM 1634 O ALA A 106 25.211 2.056 -2.615 1.00 0.20 O ATOM 1635 CB ALA A 106 21.823 2.477 -2.917 1.00 0.10 C ATOM 0 H ALA A 106 22.963 1.251 -4.781 1.00 0.14 H new ATOM 0 HA ALA A 106 23.073 3.944 -3.816 1.00 0.13 H new ATOM 0 HB1 ALA A 106 21.611 3.075 -2.031 1.00 0.10 H new ATOM 0 HB2 ALA A 106 21.034 2.627 -3.654 1.00 0.10 H new ATOM 0 HB3 ALA A 106 21.867 1.423 -2.642 1.00 0.10 H new ATOM 1641 N LYS A 107 24.040 3.545 -1.420 1.00 0.13 N ATOM 1642 CA LYS A 107 25.061 3.755 -0.437 1.00 0.14 C ATOM 1643 C LYS A 107 24.518 3.616 0.948 1.00 0.12 C ATOM 1644 O LYS A 107 23.992 4.572 1.492 1.00 0.12 O ATOM 1645 CB LYS A 107 25.624 5.148 -0.594 1.00 0.17 C ATOM 1646 CG LYS A 107 26.820 5.204 -1.491 1.00 0.25 C ATOM 1647 CD LYS A 107 27.971 4.425 -0.873 1.00 0.80 C ATOM 1648 CE LYS A 107 28.365 5.014 0.476 1.00 1.20 C ATOM 1649 NZ LYS A 107 29.502 4.288 1.097 1.00 1.99 N1+ ATOM 0 H LYS A 107 23.162 4.026 -1.222 1.00 0.13 H new ATOM 0 HA LYS A 107 25.836 3.003 -0.588 1.00 0.14 H new ATOM 0 HB2 LYS A 107 24.849 5.803 -0.992 1.00 0.17 H new ATOM 0 HB3 LYS A 107 25.896 5.535 0.388 1.00 0.17 H new ATOM 0 HG2 LYS A 107 26.572 4.789 -2.468 1.00 0.25 H new ATOM 0 HG3 LYS A 107 27.116 6.241 -1.651 1.00 0.25 H new ATOM 0 HD2 LYS A 107 27.683 3.381 -0.748 1.00 0.80 H new ATOM 0 HD3 LYS A 107 28.829 4.441 -1.546 1.00 0.80 H new ATOM 0 HE2 LYS A 107 28.633 6.063 0.348 1.00 1.20 H new ATOM 0 HE3 LYS A 107 27.507 4.984 1.148 1.00 1.20 H new ATOM 0 HZ1 LYS A 107 29.734 4.724 2.012 1.00 1.99 H new ATOM 0 HZ2 LYS A 107 29.239 3.293 1.245 1.00 1.99 H new ATOM 0 HZ3 LYS A 107 30.330 4.338 0.470 1.00 1.99 H new ATOM 1663 N ALA A 108 24.652 2.446 1.524 1.00 0.11 N ATOM 1664 CA ALA A 108 24.161 2.234 2.865 1.00 0.10 C ATOM 1665 C ALA A 108 24.921 3.147 3.812 1.00 0.11 C ATOM 1666 O ALA A 108 26.088 2.909 4.121 1.00 0.13 O ATOM 1667 CB ALA A 108 24.293 0.770 3.253 1.00 0.10 C ATOM 0 H ALA A 108 25.092 1.634 1.092 1.00 0.11 H new ATOM 0 HA ALA A 108 23.101 2.480 2.923 1.00 0.10 H new ATOM 0 HB1 ALA A 108 23.919 0.627 4.267 1.00 0.10 H new ATOM 0 HB2 ALA A 108 23.714 0.157 2.562 1.00 0.10 H new ATOM 0 HB3 ALA A 108 25.341 0.475 3.209 1.00 0.10 H new ATOM 1673 N LYS A 109 24.253 4.232 4.196 1.00 0.11 N ATOM 1674 CA LYS A 109 24.813 5.268 5.047 1.00 0.13 C ATOM 1675 C LYS A 109 25.527 4.713 6.277 1.00 0.15 C ATOM 1676 O LYS A 109 25.352 3.557 6.652 1.00 0.14 O ATOM 1677 CB LYS A 109 23.693 6.188 5.508 1.00 0.14 C ATOM 1678 CG LYS A 109 23.357 7.237 4.481 1.00 0.15 C ATOM 1679 CD LYS A 109 22.304 8.202 4.979 1.00 0.17 C ATOM 1680 CE LYS A 109 20.933 7.568 4.954 1.00 0.16 C ATOM 1681 NZ LYS A 109 19.908 8.434 5.589 1.00 0.26 N1+ ATOM 0 H LYS A 109 23.289 4.415 3.917 1.00 0.11 H new ATOM 0 HA LYS A 109 25.555 5.803 4.454 1.00 0.13 H new ATOM 0 HB2 LYS A 109 22.804 5.595 5.723 1.00 0.14 H new ATOM 0 HB3 LYS A 109 23.985 6.674 6.439 1.00 0.14 H new ATOM 0 HG2 LYS A 109 24.259 7.789 4.218 1.00 0.15 H new ATOM 0 HG3 LYS A 109 23.003 6.753 3.571 1.00 0.15 H new ATOM 0 HD2 LYS A 109 22.545 8.516 5.995 1.00 0.17 H new ATOM 0 HD3 LYS A 109 22.305 9.099 4.359 1.00 0.17 H new ATOM 0 HE2 LYS A 109 20.647 7.364 3.922 1.00 0.16 H new ATOM 0 HE3 LYS A 109 20.968 6.609 5.471 1.00 0.16 H new ATOM 0 HZ1 LYS A 109 19.040 7.884 5.750 1.00 0.26 H new ATOM 0 HZ2 LYS A 109 20.268 8.788 6.498 1.00 0.26 H new ATOM 0 HZ3 LYS A 109 19.697 9.238 4.964 1.00 0.26 H new ATOM 1695 N SER A 110 26.295 5.573 6.930 1.00 0.19 N ATOM 1696 CA SER A 110 26.946 5.231 8.189 1.00 0.22 C ATOM 1697 C SER A 110 25.925 5.163 9.311 1.00 0.23 C ATOM 1698 O SER A 110 26.254 4.897 10.468 1.00 0.26 O ATOM 1699 CB SER A 110 28.016 6.264 8.520 1.00 0.27 C ATOM 1700 OG SER A 110 28.927 6.418 7.444 1.00 0.29 O ATOM 0 H SER A 110 26.484 6.521 6.606 1.00 0.19 H new ATOM 0 HA SER A 110 27.416 4.253 8.085 1.00 0.22 H new ATOM 0 HB2 SER A 110 27.545 7.222 8.742 1.00 0.27 H new ATOM 0 HB3 SER A 110 28.556 5.959 9.417 1.00 0.27 H new ATOM 0 HG SER A 110 29.603 7.087 7.681 1.00 0.29 H new ATOM 1706 N ASP A 111 24.687 5.412 8.946 1.00 0.21 N ATOM 1707 CA ASP A 111 23.595 5.440 9.883 1.00 0.23 C ATOM 1708 C ASP A 111 22.634 4.311 9.558 1.00 0.19 C ATOM 1709 O ASP A 111 21.783 3.955 10.371 1.00 0.21 O ATOM 1710 CB ASP A 111 22.892 6.793 9.805 1.00 0.28 C ATOM 1711 CG ASP A 111 21.781 6.950 10.827 1.00 0.77 C ATOM 1712 OD1 ASP A 111 20.604 6.756 10.463 1.00 1.51 O ATOM 1713 OD2 ASP A 111 22.083 7.242 12.005 1.00 0.70 O1- ATOM 0 H ASP A 111 24.412 5.602 7.982 1.00 0.21 H new ATOM 0 HA ASP A 111 23.966 5.304 10.899 1.00 0.23 H new ATOM 0 HB2 ASP A 111 23.626 7.585 9.951 1.00 0.28 H new ATOM 0 HB3 ASP A 111 22.478 6.923 8.805 1.00 0.28 H new ATOM 1718 N ALA A 112 22.777 3.766 8.342 1.00 0.14 N ATOM 1719 CA ALA A 112 22.005 2.615 7.909 1.00 0.11 C ATOM 1720 C ALA A 112 21.943 1.544 8.975 1.00 0.12 C ATOM 1721 O ALA A 112 22.941 0.934 9.360 1.00 0.15 O ATOM 1722 CB ALA A 112 22.575 2.028 6.634 1.00 0.10 C ATOM 0 H ALA A 112 23.430 4.116 7.641 1.00 0.14 H new ATOM 0 HA ALA A 112 20.992 2.969 7.720 1.00 0.11 H new ATOM 0 HB1 ALA A 112 21.979 1.167 6.331 1.00 0.10 H new ATOM 0 HB2 ALA A 112 22.553 2.780 5.845 1.00 0.10 H new ATOM 0 HB3 ALA A 112 23.604 1.713 6.807 1.00 0.10 H new ATOM 1728 N LYS A 113 20.745 1.353 9.429 1.00 0.11 N ATOM 1729 CA LYS A 113 20.418 0.390 10.432 1.00 0.13 C ATOM 1730 C LYS A 113 19.216 -0.389 9.965 1.00 0.12 C ATOM 1731 O LYS A 113 18.084 0.091 10.010 1.00 0.13 O ATOM 1732 CB LYS A 113 20.111 1.104 11.724 1.00 0.15 C ATOM 1733 CG LYS A 113 20.737 0.437 12.931 1.00 0.24 C ATOM 1734 CD LYS A 113 20.402 1.161 14.223 1.00 0.34 C ATOM 1735 CE LYS A 113 18.916 1.104 14.541 1.00 1.46 C ATOM 1736 NZ LYS A 113 18.598 1.778 15.827 1.00 2.22 N1+ ATOM 0 H LYS A 113 19.938 1.883 9.099 1.00 0.11 H new ATOM 0 HA LYS A 113 21.252 -0.291 10.600 1.00 0.13 H new ATOM 0 HB2 LYS A 113 20.467 2.132 11.658 1.00 0.15 H new ATOM 0 HB3 LYS A 113 19.030 1.149 11.860 1.00 0.15 H new ATOM 0 HG2 LYS A 113 20.391 -0.595 12.994 1.00 0.24 H new ATOM 0 HG3 LYS A 113 21.819 0.403 12.805 1.00 0.24 H new ATOM 0 HD2 LYS A 113 20.965 0.717 15.044 1.00 0.34 H new ATOM 0 HD3 LYS A 113 20.717 2.202 14.147 1.00 0.34 H new ATOM 0 HE2 LYS A 113 18.354 1.576 13.735 1.00 1.46 H new ATOM 0 HE3 LYS A 113 18.594 0.064 14.587 1.00 1.46 H new ATOM 0 HZ1 LYS A 113 17.576 1.717 16.007 1.00 2.22 H new ATOM 0 HZ2 LYS A 113 19.114 1.312 16.600 1.00 2.22 H new ATOM 0 HZ3 LYS A 113 18.881 2.777 15.775 1.00 2.22 H new ATOM 1750 N PHE A 114 19.473 -1.574 9.491 1.00 0.11 N ATOM 1751 CA PHE A 114 18.463 -2.336 8.804 1.00 0.10 C ATOM 1752 C PHE A 114 17.646 -3.212 9.718 1.00 0.12 C ATOM 1753 O PHE A 114 18.064 -3.594 10.811 1.00 0.15 O ATOM 1754 CB PHE A 114 19.099 -3.169 7.722 1.00 0.08 C ATOM 1755 CG PHE A 114 19.593 -2.332 6.606 1.00 0.07 C ATOM 1756 CD1 PHE A 114 20.864 -1.803 6.640 1.00 0.07 C ATOM 1757 CD2 PHE A 114 18.780 -2.072 5.524 1.00 0.05 C ATOM 1758 CE1 PHE A 114 21.318 -1.025 5.609 1.00 0.07 C ATOM 1759 CE2 PHE A 114 19.227 -1.297 4.490 1.00 0.05 C ATOM 1760 CZ PHE A 114 20.498 -0.771 4.529 1.00 0.06 C ATOM 0 H PHE A 114 20.378 -2.038 9.567 1.00 0.11 H new ATOM 0 HA PHE A 114 17.771 -1.615 8.369 1.00 0.10 H new ATOM 0 HB2 PHE A 114 19.926 -3.741 8.142 1.00 0.08 H new ATOM 0 HB3 PHE A 114 18.374 -3.889 7.343 1.00 0.08 H new ATOM 0 HD1 PHE A 114 21.506 -2.003 7.485 1.00 0.07 H new ATOM 0 HD2 PHE A 114 17.782 -2.484 5.493 1.00 0.05 H new ATOM 0 HE1 PHE A 114 22.315 -0.611 5.641 1.00 0.07 H new ATOM 0 HE2 PHE A 114 18.584 -1.098 3.645 1.00 0.05 H new ATOM 0 HZ PHE A 114 20.854 -0.159 3.714 1.00 0.06 H new ATOM 1770 N THR A 115 16.464 -3.495 9.234 1.00 0.12 N ATOM 1771 CA THR A 115 15.546 -4.401 9.855 1.00 0.13 C ATOM 1772 C THR A 115 15.100 -5.392 8.816 1.00 0.13 C ATOM 1773 O THR A 115 14.877 -5.028 7.660 1.00 0.13 O ATOM 1774 CB THR A 115 14.340 -3.654 10.447 1.00 0.15 C ATOM 1775 OG1 THR A 115 14.015 -2.526 9.628 1.00 0.15 O ATOM 1776 CG2 THR A 115 14.632 -3.188 11.863 1.00 0.20 C ATOM 0 H THR A 115 16.108 -3.086 8.370 1.00 0.12 H new ATOM 0 HA THR A 115 16.037 -4.915 10.681 1.00 0.13 H new ATOM 0 HB THR A 115 13.494 -4.341 10.475 1.00 0.15 H new ATOM 0 HG1 THR A 115 13.245 -2.055 10.010 1.00 0.15 H new ATOM 0 HG21 THR A 115 13.763 -2.662 12.259 1.00 0.20 H new ATOM 0 HG22 THR A 115 14.852 -4.051 12.492 1.00 0.20 H new ATOM 0 HG23 THR A 115 15.490 -2.516 11.855 1.00 0.20 H new ATOM 1784 N ASP A 116 15.051 -6.646 9.212 1.00 0.16 N ATOM 1785 CA ASP A 116 14.565 -7.710 8.358 1.00 0.18 C ATOM 1786 C ASP A 116 13.081 -7.553 8.163 1.00 0.17 C ATOM 1787 O ASP A 116 12.271 -8.353 8.640 1.00 0.23 O ATOM 1788 CB ASP A 116 14.887 -9.061 8.976 1.00 0.24 C ATOM 1789 CG ASP A 116 16.336 -9.453 8.802 1.00 0.80 C ATOM 1790 OD1 ASP A 116 17.119 -9.291 9.761 1.00 1.36 O ATOM 1791 OD2 ASP A 116 16.700 -9.929 7.709 1.00 0.88 O1- ATOM 0 H ASP A 116 15.348 -6.958 10.137 1.00 0.16 H new ATOM 0 HA ASP A 116 15.057 -7.654 7.387 1.00 0.18 H new ATOM 0 HB2 ASP A 116 14.647 -9.036 10.039 1.00 0.24 H new ATOM 0 HB3 ASP A 116 14.252 -9.823 8.524 1.00 0.24 H new ATOM 1796 N ILE A 117 12.757 -6.497 7.462 1.00 0.14 N ATOM 1797 CA ILE A 117 11.400 -6.073 7.289 1.00 0.13 C ATOM 1798 C ILE A 117 10.629 -7.019 6.426 1.00 0.15 C ATOM 1799 O ILE A 117 10.995 -7.297 5.285 1.00 0.18 O ATOM 1800 CB ILE A 117 11.317 -4.661 6.709 1.00 0.12 C ATOM 1801 CG1 ILE A 117 11.888 -3.697 7.727 1.00 0.12 C ATOM 1802 CG2 ILE A 117 9.875 -4.297 6.358 1.00 0.12 C ATOM 1803 CD1 ILE A 117 11.603 -2.244 7.430 1.00 0.12 C ATOM 0 H ILE A 117 13.440 -5.903 6.991 1.00 0.14 H new ATOM 0 HA ILE A 117 10.952 -6.067 8.282 1.00 0.13 H new ATOM 0 HB ILE A 117 11.893 -4.606 5.785 1.00 0.12 H new ATOM 0 HG12 ILE A 117 11.484 -3.942 8.709 1.00 0.12 H new ATOM 0 HG13 ILE A 117 12.967 -3.840 7.782 1.00 0.12 H new ATOM 0 HG21 ILE A 117 9.844 -3.288 5.947 1.00 0.12 H new ATOM 0 HG22 ILE A 117 9.491 -5.001 5.620 1.00 0.12 H new ATOM 0 HG23 ILE A 117 9.259 -4.342 7.256 1.00 0.12 H new ATOM 0 HD11 ILE A 117 12.046 -1.620 8.206 1.00 0.12 H new ATOM 0 HD12 ILE A 117 12.032 -1.979 6.463 1.00 0.12 H new ATOM 0 HD13 ILE A 117 10.525 -2.082 7.406 1.00 0.12 H new ATOM 1815 N LYS A 118 9.588 -7.550 7.006 1.00 0.14 N ATOM 1816 CA LYS A 118 8.639 -8.302 6.254 1.00 0.16 C ATOM 1817 C LYS A 118 7.340 -7.577 6.179 1.00 0.14 C ATOM 1818 O LYS A 118 6.572 -7.481 7.140 1.00 0.22 O ATOM 1819 CB LYS A 118 8.465 -9.680 6.827 1.00 0.23 C ATOM 1820 CG LYS A 118 9.762 -10.421 6.800 1.00 0.30 C ATOM 1821 CD LYS A 118 10.134 -10.882 5.398 1.00 0.38 C ATOM 1822 CE LYS A 118 11.362 -11.778 5.408 1.00 1.10 C ATOM 1823 NZ LYS A 118 11.162 -12.997 6.237 1.00 1.87 N1+ ATOM 0 H LYS A 118 9.380 -7.472 8.002 1.00 0.14 H new ATOM 0 HA LYS A 118 9.020 -8.417 5.239 1.00 0.16 H new ATOM 0 HB2 LYS A 118 8.099 -9.612 7.851 1.00 0.23 H new ATOM 0 HB3 LYS A 118 7.714 -10.226 6.256 1.00 0.23 H new ATOM 0 HG2 LYS A 118 10.552 -9.780 7.191 1.00 0.30 H new ATOM 0 HG3 LYS A 118 9.697 -11.286 7.460 1.00 0.30 H new ATOM 0 HD2 LYS A 118 9.295 -11.420 4.957 1.00 0.38 H new ATOM 0 HD3 LYS A 118 10.323 -10.013 4.767 1.00 0.38 H new ATOM 0 HE2 LYS A 118 11.604 -12.071 4.386 1.00 1.10 H new ATOM 0 HE3 LYS A 118 12.215 -11.217 5.789 1.00 1.10 H new ATOM 0 HZ1 LYS A 118 11.874 -13.711 5.982 1.00 1.87 H new ATOM 0 HZ2 LYS A 118 11.261 -12.753 7.243 1.00 1.87 H new ATOM 0 HZ3 LYS A 118 10.211 -13.381 6.066 1.00 1.87 H new ATOM 1837 N THR A 119 7.135 -7.056 5.016 1.00 0.10 N ATOM 1838 CA THR A 119 5.926 -6.384 4.665 1.00 0.09 C ATOM 1839 C THR A 119 4.865 -7.411 4.412 1.00 0.12 C ATOM 1840 O THR A 119 3.666 -7.117 4.387 1.00 0.16 O ATOM 1841 CB THR A 119 6.165 -5.606 3.386 1.00 0.07 C ATOM 1842 OG1 THR A 119 6.440 -6.511 2.312 1.00 0.08 O ATOM 1843 CG2 THR A 119 7.339 -4.701 3.568 1.00 0.06 C ATOM 0 H THR A 119 7.821 -7.086 4.262 1.00 0.10 H new ATOM 0 HA THR A 119 5.616 -5.712 5.466 1.00 0.09 H new ATOM 0 HB THR A 119 5.275 -5.021 3.153 1.00 0.07 H new ATOM 0 HG1 THR A 119 7.313 -6.933 2.455 1.00 0.08 H new ATOM 0 HG21 THR A 119 7.512 -4.141 2.649 1.00 0.06 H new ATOM 0 HG22 THR A 119 7.140 -4.007 4.384 1.00 0.06 H new ATOM 0 HG23 THR A 119 8.223 -5.294 3.803 1.00 0.06 H new ATOM 1851 N GLY A 120 5.330 -8.632 4.218 1.00 0.13 N ATOM 1852 CA GLY A 120 4.456 -9.662 3.771 1.00 0.14 C ATOM 1853 C GLY A 120 4.522 -9.812 2.269 1.00 0.13 C ATOM 1854 O GLY A 120 4.087 -10.825 1.713 1.00 0.18 O ATOM 0 H GLY A 120 6.298 -8.917 4.365 1.00 0.13 H new ATOM 0 HA2 GLY A 120 4.726 -10.605 4.247 1.00 0.14 H new ATOM 0 HA3 GLY A 120 3.434 -9.433 4.073 1.00 0.14 H new ATOM 1858 N ASN A 121 5.070 -8.798 1.605 1.00 0.10 N ATOM 1859 CA ASN A 121 5.264 -8.851 0.172 1.00 0.10 C ATOM 1860 C ASN A 121 6.616 -9.451 -0.125 1.00 0.16 C ATOM 1861 O ASN A 121 7.586 -8.733 -0.267 1.00 0.30 O ATOM 1862 CB ASN A 121 5.182 -7.454 -0.445 1.00 0.11 C ATOM 1863 CG ASN A 121 5.256 -7.480 -1.952 1.00 0.16 C ATOM 1864 OD1 ASN A 121 5.013 -8.503 -2.590 1.00 0.45 O ATOM 1865 ND2 ASN A 121 5.553 -6.337 -2.535 1.00 0.13 N ATOM 0 H ASN A 121 5.385 -7.932 2.043 1.00 0.10 H new ATOM 0 HA ASN A 121 4.475 -9.466 -0.262 1.00 0.10 H new ATOM 0 HB2 ASN A 121 4.250 -6.980 -0.139 1.00 0.11 H new ATOM 0 HB3 ASN A 121 5.994 -6.841 -0.056 1.00 0.11 H new ATOM 0 HD21 ASN A 121 5.588 -6.277 -3.553 1.00 0.13 H new ATOM 0 HD22 ASN A 121 5.748 -5.511 -1.969 1.00 0.13 H new ATOM 1872 N THR A 122 6.669 -10.768 -0.172 1.00 0.15 N ATOM 1873 CA THR A 122 7.923 -11.500 -0.204 1.00 0.16 C ATOM 1874 C THR A 122 8.924 -10.935 -1.183 1.00 0.12 C ATOM 1875 O THR A 122 10.016 -10.593 -0.784 1.00 0.11 O ATOM 1876 CB THR A 122 7.672 -12.953 -0.549 1.00 0.20 C ATOM 1877 OG1 THR A 122 6.741 -13.527 0.384 1.00 0.26 O ATOM 1878 CG2 THR A 122 8.972 -13.732 -0.548 1.00 0.19 C ATOM 0 H THR A 122 5.841 -11.364 -0.189 1.00 0.15 H new ATOM 0 HA THR A 122 8.351 -11.405 0.794 1.00 0.16 H new ATOM 0 HB THR A 122 7.243 -13.006 -1.550 1.00 0.20 H new ATOM 0 HG1 THR A 122 6.583 -14.466 0.153 1.00 0.26 H new ATOM 0 HG21 THR A 122 8.772 -14.774 -0.798 1.00 0.19 H new ATOM 0 HG22 THR A 122 9.652 -13.306 -1.286 1.00 0.19 H new ATOM 0 HG23 THR A 122 9.428 -13.677 0.440 1.00 0.19 H new ATOM 1886 N GLU A 123 8.550 -10.840 -2.445 1.00 0.14 N ATOM 1887 CA GLU A 123 9.434 -10.320 -3.476 1.00 0.14 C ATOM 1888 C GLU A 123 9.976 -8.972 -3.078 1.00 0.11 C ATOM 1889 O GLU A 123 11.135 -8.668 -3.314 1.00 0.15 O ATOM 1890 CB GLU A 123 8.668 -10.209 -4.770 1.00 0.21 C ATOM 1891 CG GLU A 123 7.963 -11.492 -5.109 1.00 0.30 C ATOM 1892 CD GLU A 123 8.804 -12.433 -5.943 1.00 1.16 C ATOM 1893 OE1 GLU A 123 9.391 -13.376 -5.383 1.00 1.66 O ATOM 1894 OE2 GLU A 123 8.888 -12.229 -7.173 1.00 1.46 O1- ATOM 0 H GLU A 123 7.630 -11.119 -2.785 1.00 0.14 H new ATOM 0 HA GLU A 123 10.276 -11.000 -3.604 1.00 0.14 H new ATOM 0 HB2 GLU A 123 7.939 -9.402 -4.694 1.00 0.21 H new ATOM 0 HB3 GLU A 123 9.352 -9.945 -5.577 1.00 0.21 H new ATOM 0 HG2 GLU A 123 7.674 -11.995 -4.186 1.00 0.30 H new ATOM 0 HG3 GLU A 123 7.044 -11.262 -5.648 1.00 0.30 H new ATOM 1901 N LEU A 124 9.138 -8.196 -2.423 1.00 0.09 N ATOM 1902 CA LEU A 124 9.541 -6.915 -1.906 1.00 0.07 C ATOM 1903 C LEU A 124 10.466 -7.128 -0.748 1.00 0.08 C ATOM 1904 O LEU A 124 11.491 -6.495 -0.652 1.00 0.08 O ATOM 1905 CB LEU A 124 8.355 -6.138 -1.408 1.00 0.07 C ATOM 1906 CG LEU A 124 8.727 -5.017 -0.475 1.00 0.05 C ATOM 1907 CD1 LEU A 124 9.453 -3.950 -1.233 1.00 0.04 C ATOM 1908 CD2 LEU A 124 7.509 -4.480 0.201 1.00 0.05 C ATOM 0 H LEU A 124 8.165 -8.438 -2.237 1.00 0.09 H new ATOM 0 HA LEU A 124 10.027 -6.360 -2.709 1.00 0.07 H new ATOM 0 HB2 LEU A 124 7.814 -5.727 -2.261 1.00 0.07 H new ATOM 0 HB3 LEU A 124 7.674 -6.817 -0.895 1.00 0.07 H new ATOM 0 HG LEU A 124 9.393 -5.395 0.301 1.00 0.05 H new ATOM 0 HD11 LEU A 124 9.721 -3.140 -0.555 1.00 0.04 H new ATOM 0 HD12 LEU A 124 10.358 -4.368 -1.674 1.00 0.04 H new ATOM 0 HD13 LEU A 124 8.810 -3.563 -2.023 1.00 0.04 H new ATOM 0 HD21 LEU A 124 7.793 -3.670 0.873 1.00 0.05 H new ATOM 0 HD22 LEU A 124 6.813 -4.103 -0.549 1.00 0.05 H new ATOM 0 HD23 LEU A 124 7.030 -5.275 0.773 1.00 0.05 H new ATOM 1920 N ASP A 125 10.078 -8.040 0.119 1.00 0.09 N ATOM 1921 CA ASP A 125 10.847 -8.390 1.286 1.00 0.12 C ATOM 1922 C ASP A 125 12.230 -8.834 0.849 1.00 0.12 C ATOM 1923 O ASP A 125 13.220 -8.658 1.555 1.00 0.19 O ATOM 1924 CB ASP A 125 10.120 -9.504 2.051 1.00 0.21 C ATOM 1925 CG ASP A 125 8.857 -9.018 2.750 1.00 0.97 C ATOM 1926 OD1 ASP A 125 7.985 -9.850 3.084 1.00 1.49 O ATOM 1927 OD2 ASP A 125 8.732 -7.796 2.975 1.00 1.21 O1- ATOM 0 H ASP A 125 9.207 -8.564 0.028 1.00 0.09 H new ATOM 0 HA ASP A 125 10.953 -7.532 1.949 1.00 0.12 H new ATOM 0 HB2 ASP A 125 9.860 -10.304 1.358 1.00 0.21 H new ATOM 0 HB3 ASP A 125 10.797 -9.931 2.791 1.00 0.21 H new ATOM 1932 N LYS A 126 12.268 -9.409 -0.339 1.00 0.10 N ATOM 1933 CA LYS A 126 13.498 -9.801 -0.983 1.00 0.10 C ATOM 1934 C LYS A 126 14.226 -8.632 -1.619 1.00 0.11 C ATOM 1935 O LYS A 126 15.431 -8.693 -1.819 1.00 0.17 O ATOM 1936 CB LYS A 126 13.185 -10.856 -2.039 1.00 0.11 C ATOM 1937 CG LYS A 126 12.294 -11.967 -1.529 1.00 0.13 C ATOM 1938 CD LYS A 126 12.164 -13.110 -2.526 1.00 0.18 C ATOM 1939 CE LYS A 126 13.500 -13.757 -2.854 1.00 0.62 C ATOM 1940 NZ LYS A 126 13.353 -14.835 -3.869 1.00 1.29 N1+ ATOM 0 H LYS A 126 11.433 -9.617 -0.886 1.00 0.10 H new ATOM 0 HA LYS A 126 14.162 -10.204 -0.218 1.00 0.10 H new ATOM 0 HB2 LYS A 126 12.704 -10.376 -2.891 1.00 0.11 H new ATOM 0 HB3 LYS A 126 14.119 -11.286 -2.401 1.00 0.11 H new ATOM 0 HG2 LYS A 126 12.696 -12.350 -0.591 1.00 0.13 H new ATOM 0 HG3 LYS A 126 11.305 -11.565 -1.311 1.00 0.13 H new ATOM 0 HD2 LYS A 126 11.489 -13.864 -2.122 1.00 0.18 H new ATOM 0 HD3 LYS A 126 11.711 -12.736 -3.444 1.00 0.18 H new ATOM 0 HE2 LYS A 126 14.190 -12.999 -3.225 1.00 0.62 H new ATOM 0 HE3 LYS A 126 13.938 -14.170 -1.945 1.00 0.62 H new ATOM 0 HZ1 LYS A 126 14.284 -15.254 -4.068 1.00 1.29 H new ATOM 0 HZ2 LYS A 126 12.714 -15.570 -3.505 1.00 1.29 H new ATOM 0 HZ3 LYS A 126 12.958 -14.436 -4.745 1.00 1.29 H new ATOM 1954 N VAL A 127 13.525 -7.568 -1.932 1.00 0.08 N ATOM 1955 CA VAL A 127 14.173 -6.426 -2.518 1.00 0.07 C ATOM 1956 C VAL A 127 14.560 -5.462 -1.416 1.00 0.06 C ATOM 1957 O VAL A 127 15.553 -4.745 -1.508 1.00 0.06 O ATOM 1958 CB VAL A 127 13.296 -5.705 -3.541 1.00 0.07 C ATOM 1959 CG1 VAL A 127 14.096 -4.611 -4.216 1.00 0.07 C ATOM 1960 CG2 VAL A 127 12.760 -6.675 -4.578 1.00 0.09 C ATOM 0 H VAL A 127 12.519 -7.472 -1.792 1.00 0.08 H new ATOM 0 HA VAL A 127 15.053 -6.785 -3.051 1.00 0.07 H new ATOM 0 HB VAL A 127 12.446 -5.264 -3.020 1.00 0.07 H new ATOM 0 HG11 VAL A 127 13.468 -4.098 -4.945 1.00 0.07 H new ATOM 0 HG12 VAL A 127 14.440 -3.897 -3.468 1.00 0.07 H new ATOM 0 HG13 VAL A 127 14.956 -5.049 -4.722 1.00 0.07 H new ATOM 0 HG21 VAL A 127 12.139 -6.136 -5.294 1.00 0.09 H new ATOM 0 HG22 VAL A 127 13.593 -7.145 -5.101 1.00 0.09 H new ATOM 0 HG23 VAL A 127 12.163 -7.442 -4.085 1.00 0.09 H new ATOM 1970 N LEU A 128 13.769 -5.485 -0.359 1.00 0.06 N ATOM 1971 CA LEU A 128 14.083 -4.773 0.857 1.00 0.05 C ATOM 1972 C LEU A 128 15.447 -5.234 1.279 1.00 0.06 C ATOM 1973 O LEU A 128 16.368 -4.469 1.544 1.00 0.06 O ATOM 1974 CB LEU A 128 13.110 -5.173 1.950 1.00 0.06 C ATOM 1975 CG LEU A 128 11.657 -4.873 1.666 1.00 0.06 C ATOM 1976 CD1 LEU A 128 10.807 -5.190 2.882 1.00 0.07 C ATOM 1977 CD2 LEU A 128 11.492 -3.428 1.251 1.00 0.06 C ATOM 0 H LEU A 128 12.890 -6.000 -0.324 1.00 0.06 H new ATOM 0 HA LEU A 128 14.032 -3.696 0.696 1.00 0.05 H new ATOM 0 HB2 LEU A 128 13.214 -6.243 2.132 1.00 0.06 H new ATOM 0 HB3 LEU A 128 13.395 -4.664 2.871 1.00 0.06 H new ATOM 0 HG LEU A 128 11.320 -5.503 0.843 1.00 0.06 H new ATOM 0 HD11 LEU A 128 9.762 -4.969 2.663 1.00 0.07 H new ATOM 0 HD12 LEU A 128 10.910 -6.246 3.133 1.00 0.07 H new ATOM 0 HD13 LEU A 128 11.137 -4.583 3.725 1.00 0.07 H new ATOM 0 HD21 LEU A 128 10.440 -3.225 1.049 1.00 0.06 H new ATOM 0 HD22 LEU A 128 11.840 -2.777 2.053 1.00 0.06 H new ATOM 0 HD23 LEU A 128 12.077 -3.239 0.351 1.00 0.06 H new ATOM 1989 N ASP A 129 15.519 -6.548 1.257 1.00 0.06 N ATOM 1990 CA ASP A 129 16.683 -7.326 1.624 1.00 0.07 C ATOM 1991 C ASP A 129 17.863 -6.986 0.767 1.00 0.07 C ATOM 1992 O ASP A 129 18.988 -6.858 1.231 1.00 0.07 O ATOM 1993 CB ASP A 129 16.352 -8.757 1.335 1.00 0.10 C ATOM 1994 CG ASP A 129 16.767 -9.714 2.432 1.00 0.17 C ATOM 1995 OD1 ASP A 129 17.907 -10.222 2.391 1.00 0.37 O ATOM 1996 OD2 ASP A 129 15.957 -9.960 3.349 1.00 0.35 O1- ATOM 0 H ASP A 129 14.732 -7.129 0.970 1.00 0.06 H new ATOM 0 HA ASP A 129 16.926 -7.130 2.668 1.00 0.07 H new ATOM 0 HB2 ASP A 129 15.278 -8.846 1.175 1.00 0.10 H new ATOM 0 HB3 ASP A 129 16.838 -9.052 0.405 1.00 0.10 H new ATOM 2001 N LYS A 130 17.561 -6.921 -0.504 1.00 0.07 N ATOM 2002 CA LYS A 130 18.486 -6.571 -1.549 1.00 0.07 C ATOM 2003 C LYS A 130 19.270 -5.362 -1.155 1.00 0.06 C ATOM 2004 O LYS A 130 20.487 -5.318 -1.269 1.00 0.07 O ATOM 2005 CB LYS A 130 17.631 -6.303 -2.760 1.00 0.08 C ATOM 2006 CG LYS A 130 17.726 -7.335 -3.859 1.00 0.12 C ATOM 2007 CD LYS A 130 18.014 -8.701 -3.298 1.00 0.15 C ATOM 2008 CE LYS A 130 17.682 -9.809 -4.285 1.00 1.00 C ATOM 2009 NZ LYS A 130 16.213 -9.996 -4.441 1.00 1.66 N1+ ATOM 0 H LYS A 130 16.623 -7.119 -0.853 1.00 0.07 H new ATOM 0 HA LYS A 130 19.212 -7.359 -1.746 1.00 0.07 H new ATOM 0 HB2 LYS A 130 16.591 -6.231 -2.441 1.00 0.08 H new ATOM 0 HB3 LYS A 130 17.907 -5.332 -3.171 1.00 0.08 H new ATOM 0 HG2 LYS A 130 16.792 -7.359 -4.421 1.00 0.12 H new ATOM 0 HG3 LYS A 130 18.512 -7.053 -4.559 1.00 0.12 H new ATOM 0 HD2 LYS A 130 19.067 -8.765 -3.024 1.00 0.15 H new ATOM 0 HD3 LYS A 130 17.437 -8.846 -2.384 1.00 0.15 H new ATOM 0 HE2 LYS A 130 18.123 -9.575 -5.254 1.00 1.00 H new ATOM 0 HE3 LYS A 130 18.132 -10.742 -3.947 1.00 1.00 H new ATOM 0 HZ1 LYS A 130 15.998 -11.011 -4.518 1.00 1.66 H new ATOM 0 HZ2 LYS A 130 15.723 -9.601 -3.613 1.00 1.66 H new ATOM 0 HZ3 LYS A 130 15.890 -9.508 -5.301 1.00 1.66 H new ATOM 2023 N ALA A 131 18.554 -4.421 -0.622 1.00 0.06 N ATOM 2024 CA ALA A 131 19.143 -3.182 -0.190 1.00 0.05 C ATOM 2025 C ALA A 131 19.999 -3.425 1.020 1.00 0.05 C ATOM 2026 O ALA A 131 21.153 -3.039 1.072 1.00 0.05 O ATOM 2027 CB ALA A 131 18.069 -2.195 0.147 1.00 0.04 C ATOM 0 H ALA A 131 17.547 -4.485 -0.472 1.00 0.06 H new ATOM 0 HA ALA A 131 19.758 -2.780 -0.996 1.00 0.05 H new ATOM 0 HB1 ALA A 131 18.524 -1.260 0.473 1.00 0.04 H new ATOM 0 HB2 ALA A 131 17.454 -2.012 -0.734 1.00 0.04 H new ATOM 0 HB3 ALA A 131 17.446 -2.594 0.948 1.00 0.04 H new ATOM 2033 N ILE A 132 19.414 -4.075 1.995 1.00 0.05 N ATOM 2034 CA ILE A 132 20.126 -4.475 3.186 1.00 0.06 C ATOM 2035 C ILE A 132 21.376 -5.255 2.848 1.00 0.08 C ATOM 2036 O ILE A 132 22.313 -5.336 3.641 1.00 0.09 O ATOM 2037 CB ILE A 132 19.237 -5.350 4.052 1.00 0.07 C ATOM 2038 CG1 ILE A 132 17.826 -4.778 3.998 1.00 0.06 C ATOM 2039 CG2 ILE A 132 19.764 -5.425 5.477 1.00 0.08 C ATOM 2040 CD1 ILE A 132 16.897 -5.196 5.113 1.00 0.07 C ATOM 0 H ILE A 132 18.430 -4.343 1.987 1.00 0.05 H new ATOM 0 HA ILE A 132 20.406 -3.566 3.719 1.00 0.06 H new ATOM 0 HB ILE A 132 19.231 -6.373 3.677 1.00 0.07 H new ATOM 0 HG12 ILE A 132 17.896 -3.690 4.000 1.00 0.06 H new ATOM 0 HG13 ILE A 132 17.375 -5.067 3.049 1.00 0.06 H new ATOM 0 HG21 ILE A 132 19.108 -6.058 6.075 1.00 0.08 H new ATOM 0 HG22 ILE A 132 20.769 -5.847 5.472 1.00 0.08 H new ATOM 0 HG23 ILE A 132 19.793 -4.424 5.907 1.00 0.08 H new ATOM 0 HD11 ILE A 132 15.923 -4.728 4.970 1.00 0.07 H new ATOM 0 HD12 ILE A 132 16.783 -6.280 5.105 1.00 0.07 H new ATOM 0 HD13 ILE A 132 17.313 -4.882 6.070 1.00 0.07 H new ATOM 2052 N SER A 133 21.386 -5.819 1.662 1.00 0.08 N ATOM 2053 CA SER A 133 22.510 -6.600 1.228 1.00 0.10 C ATOM 2054 C SER A 133 23.637 -5.668 0.784 1.00 0.08 C ATOM 2055 O SER A 133 24.812 -6.038 0.755 1.00 0.11 O ATOM 2056 CB SER A 133 22.072 -7.562 0.129 1.00 0.13 C ATOM 2057 OG SER A 133 23.116 -7.854 -0.786 1.00 1.33 O ATOM 0 H SER A 133 20.627 -5.749 0.985 1.00 0.08 H new ATOM 0 HA SER A 133 22.895 -7.205 2.049 1.00 0.10 H new ATOM 0 HB2 SER A 133 21.720 -8.489 0.581 1.00 0.13 H new ATOM 0 HB3 SER A 133 21.229 -7.131 -0.412 1.00 0.13 H new ATOM 0 HG SER A 133 22.788 -8.475 -1.470 1.00 1.33 H new ATOM 2063 N LEU A 134 23.245 -4.443 0.463 1.00 0.08 N ATOM 2064 CA LEU A 134 24.170 -3.355 0.207 1.00 0.08 C ATOM 2065 C LEU A 134 24.686 -2.825 1.537 1.00 0.08 C ATOM 2066 O LEU A 134 25.795 -2.299 1.628 1.00 0.10 O ATOM 2067 CB LEU A 134 23.467 -2.231 -0.544 1.00 0.07 C ATOM 2068 CG LEU A 134 23.267 -2.373 -2.048 1.00 0.08 C ATOM 2069 CD1 LEU A 134 22.633 -3.689 -2.431 1.00 0.08 C ATOM 2070 CD2 LEU A 134 22.424 -1.214 -2.514 1.00 0.08 C ATOM 0 H LEU A 134 22.264 -4.177 0.373 1.00 0.08 H new ATOM 0 HA LEU A 134 24.998 -3.721 -0.400 1.00 0.08 H new ATOM 0 HB2 LEU A 134 22.485 -2.093 -0.091 1.00 0.07 H new ATOM 0 HB3 LEU A 134 24.030 -1.314 -0.370 1.00 0.07 H new ATOM 0 HG LEU A 134 24.242 -2.362 -2.536 1.00 0.08 H new ATOM 0 HD11 LEU A 134 22.515 -3.735 -3.514 1.00 0.08 H new ATOM 0 HD12 LEU A 134 23.270 -4.510 -2.101 1.00 0.08 H new ATOM 0 HD13 LEU A 134 21.656 -3.774 -1.956 1.00 0.08 H new ATOM 0 HD21 LEU A 134 22.264 -1.290 -3.590 1.00 0.08 H new ATOM 0 HD22 LEU A 134 21.462 -1.235 -2.002 1.00 0.08 H new ATOM 0 HD23 LEU A 134 22.935 -0.278 -2.288 1.00 0.08 H new ATOM 2082 N GLY A 135 23.853 -2.960 2.568 1.00 0.09 N ATOM 2083 CA GLY A 135 24.235 -2.548 3.901 1.00 0.12 C ATOM 2084 C GLY A 135 25.083 -3.587 4.605 1.00 0.27 C ATOM 2085 O GLY A 135 25.862 -4.288 3.927 1.00 1.05 O ATOM 2086 OXT GLY A 135 24.967 -3.719 5.839 1.00 1.19 O ATOM 0 H GLY A 135 22.914 -3.351 2.498 1.00 0.09 H new ATOM 0 HA2 GLY A 135 24.787 -1.610 3.844 1.00 0.12 H new ATOM 0 HA3 GLY A 135 23.338 -2.355 4.490 1.00 0.12 H new