USER MOD reduce.3.24.130724 H: found=0, std=0, add=872, rem=0, adj=35 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 94 LYS NZ :NH3+ 167:sc= 2.09 (180deg=0.359) USER MOD Set 1.2: A 105 ASN : amide:sc= 0.85 K(o=2.9,f=-7.8!) USER MOD Set 2.1: A 46 ASN : amide:sc= -7.44! C(o=-15!,f=-20!) USER MOD Set 2.2: A 89 ASN : amide:sc= -7.62! C(o=-15!,f=-20!) USER MOD Set 3.1: A 38 ASN : amide:sc= -0.309 K(o=-0.26,f=-6!) USER MOD Set 3.2: A 42 THR OG1 : rot 180:sc= 0.0516 USER MOD Set 4.1: A 32 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 36 TYR OH : rot 180:sc= 0.356 USER MOD Set 4.3: A 77 SER OG : rot -1:sc= 1.09 USER MOD Set 4.4: A 81 GLN :FLIP amide:sc= -0.363 F(o=-0.3,f=1.1) USER MOD Single : A 29 ASN : amide:sc= -3.88! C(o=-3.9!,f=-5.9!) USER MOD Single : A 30 THR OG1 : rot 71:sc= 1.25 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.226 USER MOD Single : A 39 SER OG : rot 180:sc= 0.0164 USER MOD Single : A 40 ASN : amide:sc=-0.00019 X(o=-0.00019,f=-0.32) USER MOD Single : A 41 LYS NZ :NH3+ -159:sc= -0.539! (180deg=-1.46!) USER MOD Single : A 45 LYS NZ :NH3+ 160:sc= -0.0548 (180deg=-0.421) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN :FLIP amide:sc=-0.00714 F(o=-0.99,f=-0.0071) 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+ 145:sc= 1.23 (180deg=0.87) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 164:sc= -0.058 (180deg=-0.345) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS :FLIP no HE2:sc= -8.19! C(o=-9.5!,f=-8.2!) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ -158:sc= -0.126 (180deg=-0.508) USER MOD Single : A 73 SER OG : rot 86:sc= 1.27 USER MOD Single : A 74 LYS NZ :NH3+ -161:sc=-0.000252 (180deg=-0.0137) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 THR OG1 : rot 55:sc= 1.25 USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 86 GLN :FLIP amide:sc= -1.61 F(o=-2.2!,f=-1.6) USER MOD Single : A 91 GLN : amide:sc= -0.13 K(o=-0.13,f=-11!) USER MOD Single : A 104 THR OG1 : rot 180:sc= 0 USER MOD Single : A 107 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 109 LYS NZ :NH3+ -164:sc= 0.738 (180deg=0.573) USER MOD Single : A 110 SER OG : rot 180:sc= 0 USER MOD Single : A 113 LYS NZ :NH3+ -166:sc= -0.0468 (180deg=-0.253) USER MOD Single : A 115 THR OG1 : rot 180:sc= 0 USER MOD Single : A 118 LYS NZ :NH3+ -171:sc= -0.0121 (180deg=-0.13) USER MOD Single : A 119 THR OG1 : rot -72:sc= -0.186! USER MOD Single : A 121 ASN : amide:sc= -3.88! C(o=-3.9!,f=-7.8!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 133 SER OG : rot 76:sc= 0.327 USER MOD ----------------------------------------------------------------- ATOM 353 N VAL A 25 -12.714 4.106 -3.072 1.00 0.22 N ATOM 354 CA VAL A 25 -12.127 2.804 -3.296 1.00 0.20 C ATOM 355 C VAL A 25 -11.330 2.746 -4.570 1.00 0.22 C ATOM 356 O VAL A 25 -10.143 2.450 -4.541 1.00 0.23 O ATOM 357 CB VAL A 25 -13.195 1.698 -3.365 1.00 0.30 C ATOM 358 CG1 VAL A 25 -12.578 0.353 -3.707 1.00 1.01 C ATOM 359 CG2 VAL A 25 -13.958 1.600 -2.076 1.00 0.85 C ATOM 0 HA VAL A 25 -11.468 2.638 -2.444 1.00 0.20 H new ATOM 0 HB VAL A 25 -13.889 1.970 -4.160 1.00 0.30 H new ATOM 0 HG11 VAL A 25 -13.359 -0.406 -3.748 1.00 1.01 H new ATOM 0 HG12 VAL A 25 -12.082 0.416 -4.676 1.00 1.01 H new ATOM 0 HG13 VAL A 25 -11.849 0.082 -2.943 1.00 1.01 H new ATOM 0 HG21 VAL A 25 -14.705 0.810 -2.155 1.00 0.85 H new ATOM 0 HG22 VAL A 25 -13.270 1.369 -1.263 1.00 0.85 H new ATOM 0 HG23 VAL A 25 -14.453 2.550 -1.873 1.00 0.85 H new ATOM 369 N ASP A 26 -12.006 2.969 -5.688 1.00 0.25 N ATOM 370 CA ASP A 26 -11.378 2.874 -6.996 1.00 0.27 C ATOM 371 C ASP A 26 -10.034 3.608 -7.027 1.00 0.23 C ATOM 372 O ASP A 26 -9.023 3.025 -7.391 1.00 0.22 O ATOM 373 CB ASP A 26 -12.295 3.420 -8.092 1.00 0.32 C ATOM 374 CG ASP A 26 -11.667 3.337 -9.467 1.00 0.39 C ATOM 375 OD1 ASP A 26 -11.683 2.245 -10.066 1.00 0.51 O ATOM 376 OD2 ASP A 26 -11.148 4.363 -9.951 1.00 0.46 O1- ATOM 0 H ASP A 26 -12.995 3.218 -5.714 1.00 0.25 H new ATOM 0 HA ASP A 26 -11.197 1.816 -7.187 1.00 0.27 H new ATOM 0 HB2 ASP A 26 -13.231 2.862 -8.089 1.00 0.32 H new ATOM 0 HB3 ASP A 26 -12.542 4.458 -7.871 1.00 0.32 H new ATOM 381 N ASP A 27 -10.031 4.871 -6.597 1.00 0.22 N ATOM 382 CA ASP A 27 -8.815 5.692 -6.570 1.00 0.21 C ATOM 383 C ASP A 27 -7.837 5.150 -5.567 1.00 0.16 C ATOM 384 O ASP A 27 -6.639 5.104 -5.831 1.00 0.16 O ATOM 385 CB ASP A 27 -9.109 7.145 -6.193 1.00 0.24 C ATOM 386 CG ASP A 27 -9.636 7.970 -7.347 1.00 0.29 C ATOM 387 OD1 ASP A 27 -10.862 7.963 -7.583 1.00 0.42 O ATOM 388 OD2 ASP A 27 -8.823 8.640 -8.021 1.00 0.45 O1- ATOM 0 H ASP A 27 -10.864 5.353 -6.259 1.00 0.22 H new ATOM 0 HA ASP A 27 -8.399 5.659 -7.577 1.00 0.21 H new ATOM 0 HB2 ASP A 27 -9.837 7.162 -5.382 1.00 0.24 H new ATOM 0 HB3 ASP A 27 -8.197 7.606 -5.813 1.00 0.24 H new ATOM 393 N PHE A 28 -8.355 4.754 -4.411 1.00 0.13 N ATOM 394 CA PHE A 28 -7.533 4.142 -3.390 1.00 0.10 C ATOM 395 C PHE A 28 -6.776 3.019 -4.018 1.00 0.10 C ATOM 396 O PHE A 28 -5.565 3.054 -4.143 1.00 0.09 O ATOM 397 CB PHE A 28 -8.375 3.571 -2.246 1.00 0.09 C ATOM 398 CG PHE A 28 -7.572 2.741 -1.299 1.00 0.08 C ATOM 399 CD1 PHE A 28 -6.877 3.317 -0.250 1.00 0.08 C ATOM 400 CD2 PHE A 28 -7.545 1.375 -1.439 1.00 0.08 C ATOM 401 CE1 PHE A 28 -6.180 2.541 0.632 1.00 0.11 C ATOM 402 CE2 PHE A 28 -6.838 0.594 -0.563 1.00 0.10 C ATOM 403 CZ PHE A 28 -6.024 1.234 0.420 1.00 0.08 C ATOM 0 H PHE A 28 -9.340 4.848 -4.163 1.00 0.13 H new ATOM 0 HA PHE A 28 -6.870 4.903 -2.979 1.00 0.10 H new ATOM 0 HB2 PHE A 28 -8.841 4.391 -1.699 1.00 0.09 H new ATOM 0 HB3 PHE A 28 -9.181 2.965 -2.660 1.00 0.09 H new ATOM 0 HD1 PHE A 28 -6.886 4.390 -0.128 1.00 0.08 H new ATOM 0 HD2 PHE A 28 -8.088 0.911 -2.249 1.00 0.08 H new ATOM 0 HE1 PHE A 28 -5.749 2.993 1.513 1.00 0.11 H new ATOM 0 HE2 PHE A 28 -6.895 -0.483 -0.615 1.00 0.10 H new ATOM 0 HZ PHE A 28 -5.295 0.669 0.982 1.00 0.08 H new ATOM 413 N ASN A 29 -7.548 2.069 -4.486 1.00 0.12 N ATOM 414 CA ASN A 29 -7.041 0.841 -5.061 1.00 0.13 C ATOM 415 C ASN A 29 -6.184 1.111 -6.261 1.00 0.13 C ATOM 416 O ASN A 29 -5.291 0.345 -6.580 1.00 0.14 O ATOM 417 CB ASN A 29 -8.206 -0.043 -5.469 1.00 0.19 C ATOM 418 CG ASN A 29 -8.663 -0.926 -4.341 1.00 0.23 C ATOM 419 OD1 ASN A 29 -8.208 -2.058 -4.195 1.00 0.30 O ATOM 420 ND2 ASN A 29 -9.551 -0.404 -3.523 1.00 0.23 N ATOM 0 H ASN A 29 -8.566 2.126 -4.479 1.00 0.12 H new ATOM 0 HA ASN A 29 -6.430 0.342 -4.309 1.00 0.13 H new ATOM 0 HB2 ASN A 29 -9.036 0.581 -5.801 1.00 0.19 H new ATOM 0 HB3 ASN A 29 -7.913 -0.661 -6.318 1.00 0.19 H new ATOM 0 HD21 ASN A 29 -9.890 -0.944 -2.727 1.00 0.23 H new ATOM 0 HD22 ASN A 29 -9.900 0.541 -3.685 1.00 0.23 H new ATOM 427 N THR A 30 -6.446 2.211 -6.906 1.00 0.13 N ATOM 428 CA THR A 30 -5.757 2.536 -8.110 1.00 0.14 C ATOM 429 C THR A 30 -4.400 3.124 -7.810 1.00 0.12 C ATOM 430 O THR A 30 -3.396 2.738 -8.402 1.00 0.12 O ATOM 431 CB THR A 30 -6.566 3.529 -8.932 1.00 0.17 C ATOM 432 OG1 THR A 30 -7.669 2.869 -9.568 1.00 0.20 O ATOM 433 CG2 THR A 30 -5.697 4.207 -9.961 1.00 0.17 C ATOM 0 H THR A 30 -7.138 2.900 -6.611 1.00 0.13 H new ATOM 0 HA THR A 30 -5.626 1.616 -8.679 1.00 0.14 H new ATOM 0 HB THR A 30 -6.956 4.292 -8.258 1.00 0.17 H new ATOM 0 HG1 THR A 30 -8.333 2.617 -8.893 1.00 0.20 H new ATOM 0 HG21 THR A 30 -6.297 4.912 -10.536 1.00 0.17 H new ATOM 0 HG22 THR A 30 -4.890 4.742 -9.460 1.00 0.17 H new ATOM 0 HG23 THR A 30 -5.275 3.458 -10.631 1.00 0.17 H new ATOM 441 N LEU A 31 -4.380 4.049 -6.874 1.00 0.12 N ATOM 442 CA LEU A 31 -3.162 4.699 -6.491 1.00 0.12 C ATOM 443 C LEU A 31 -2.328 3.684 -5.754 1.00 0.11 C ATOM 444 O LEU A 31 -1.117 3.652 -5.848 1.00 0.12 O ATOM 445 CB LEU A 31 -3.487 5.899 -5.612 1.00 0.14 C ATOM 446 CG LEU A 31 -2.308 6.824 -5.314 1.00 0.17 C ATOM 447 CD1 LEU A 31 -1.577 7.189 -6.596 1.00 0.40 C ATOM 448 CD2 LEU A 31 -2.804 8.073 -4.620 1.00 0.53 C ATOM 0 H LEU A 31 -5.206 4.364 -6.365 1.00 0.12 H new ATOM 0 HA LEU A 31 -2.610 5.066 -7.356 1.00 0.12 H new ATOM 0 HB2 LEU A 31 -4.272 6.481 -6.095 1.00 0.14 H new ATOM 0 HB3 LEU A 31 -3.893 5.538 -4.667 1.00 0.14 H new ATOM 0 HG LEU A 31 -1.609 6.304 -4.659 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -0.741 7.848 -6.363 1.00 0.40 H new ATOM 0 HD12 LEU A 31 -1.203 6.283 -7.072 1.00 0.40 H new ATOM 0 HD13 LEU A 31 -2.263 7.698 -7.273 1.00 0.40 H new ATOM 0 HD21 LEU A 31 -1.961 8.731 -4.409 1.00 0.53 H new ATOM 0 HD22 LEU A 31 -3.515 8.590 -5.265 1.00 0.53 H new ATOM 0 HD23 LEU A 31 -3.294 7.800 -3.686 1.00 0.53 H new ATOM 460 N TYR A 32 -3.049 2.821 -5.087 1.00 0.09 N ATOM 461 CA TYR A 32 -2.514 1.691 -4.357 1.00 0.07 C ATOM 462 C TYR A 32 -1.861 0.701 -5.298 1.00 0.08 C ATOM 463 O TYR A 32 -0.740 0.255 -5.074 1.00 0.08 O ATOM 464 CB TYR A 32 -3.696 1.070 -3.661 1.00 0.07 C ATOM 465 CG TYR A 32 -3.493 -0.302 -3.099 1.00 0.06 C ATOM 466 CD1 TYR A 32 -2.986 -0.460 -1.823 1.00 0.06 C ATOM 467 CD2 TYR A 32 -3.769 -1.425 -3.846 1.00 0.08 C ATOM 468 CE1 TYR A 32 -2.758 -1.709 -1.305 1.00 0.09 C ATOM 469 CE2 TYR A 32 -3.550 -2.683 -3.338 1.00 0.10 C ATOM 470 CZ TYR A 32 -3.199 -2.844 -2.061 1.00 0.08 C ATOM 471 OH TYR A 32 -2.813 -4.074 -1.544 1.00 0.15 O ATOM 0 H TYR A 32 -4.066 2.885 -5.033 1.00 0.09 H new ATOM 0 HA TYR A 32 -1.743 1.996 -3.649 1.00 0.07 H new ATOM 0 HB2 TYR A 32 -3.999 1.730 -2.849 1.00 0.07 H new ATOM 0 HB3 TYR A 32 -4.526 1.031 -4.367 1.00 0.07 H new ATOM 0 HD1 TYR A 32 -2.766 0.412 -1.226 1.00 0.06 H new ATOM 0 HD2 TYR A 32 -4.163 -1.316 -4.846 1.00 0.08 H new ATOM 0 HE1 TYR A 32 -2.260 -1.834 -0.355 1.00 0.09 H new ATOM 0 HE2 TYR A 32 -3.663 -3.547 -3.977 1.00 0.10 H new ATOM 0 HH TYR A 32 -3.154 -4.792 -2.117 1.00 0.15 H new ATOM 481 N ASP A 33 -2.577 0.389 -6.368 1.00 0.10 N ATOM 482 CA ASP A 33 -2.094 -0.510 -7.400 1.00 0.11 C ATOM 483 C ASP A 33 -0.892 0.111 -8.056 1.00 0.09 C ATOM 484 O ASP A 33 -0.014 -0.561 -8.595 1.00 0.11 O ATOM 485 CB ASP A 33 -3.168 -0.734 -8.461 1.00 0.16 C ATOM 486 CG ASP A 33 -3.861 -2.081 -8.326 1.00 0.31 C ATOM 487 OD1 ASP A 33 -4.525 -2.313 -7.291 1.00 0.42 O ATOM 488 OD2 ASP A 33 -3.758 -2.914 -9.252 1.00 0.52 O1- ATOM 0 H ASP A 33 -3.513 0.755 -6.544 1.00 0.10 H new ATOM 0 HA ASP A 33 -1.838 -1.467 -6.946 1.00 0.11 H new ATOM 0 HB2 ASP A 33 -3.911 0.060 -8.392 1.00 0.16 H new ATOM 0 HB3 ASP A 33 -2.715 -0.661 -9.450 1.00 0.16 H new ATOM 493 N ALA A 34 -0.891 1.417 -7.975 1.00 0.08 N ATOM 494 CA ALA A 34 0.094 2.251 -8.602 1.00 0.09 C ATOM 495 C ALA A 34 1.416 2.213 -7.859 1.00 0.08 C ATOM 496 O ALA A 34 2.481 2.301 -8.473 1.00 0.09 O ATOM 497 CB ALA A 34 -0.435 3.652 -8.641 1.00 0.10 C ATOM 0 H ALA A 34 -1.596 1.941 -7.456 1.00 0.08 H new ATOM 0 HA ALA A 34 0.282 1.883 -9.610 1.00 0.09 H new ATOM 0 HB1 ALA A 34 0.298 4.305 -9.114 1.00 0.10 H new ATOM 0 HB2 ALA A 34 -1.363 3.675 -9.212 1.00 0.10 H new ATOM 0 HB3 ALA A 34 -0.626 3.997 -7.625 1.00 0.10 H new ATOM 503 N PHE A 35 1.345 2.080 -6.527 1.00 0.06 N ATOM 504 CA PHE A 35 2.544 1.983 -5.700 1.00 0.06 C ATOM 505 C PHE A 35 3.322 0.781 -6.100 1.00 0.06 C ATOM 506 O PHE A 35 4.490 0.653 -5.804 1.00 0.08 O ATOM 507 CB PHE A 35 2.199 1.809 -4.243 1.00 0.05 C ATOM 508 CG PHE A 35 1.779 3.047 -3.558 1.00 0.05 C ATOM 509 CD1 PHE A 35 2.644 3.685 -2.716 1.00 0.05 C ATOM 510 CD2 PHE A 35 0.520 3.568 -3.759 1.00 0.06 C ATOM 511 CE1 PHE A 35 2.274 4.830 -2.062 1.00 0.06 C ATOM 512 CE2 PHE A 35 0.137 4.719 -3.119 1.00 0.06 C ATOM 513 CZ PHE A 35 0.976 5.356 -2.298 1.00 0.06 C ATOM 0 H PHE A 35 0.469 2.038 -6.005 1.00 0.06 H new ATOM 0 HA PHE A 35 3.110 2.904 -5.841 1.00 0.06 H new ATOM 0 HB2 PHE A 35 1.399 1.073 -4.158 1.00 0.05 H new ATOM 0 HB3 PHE A 35 3.066 1.399 -3.725 1.00 0.05 H new ATOM 0 HD1 PHE A 35 3.634 3.281 -2.564 1.00 0.05 H new ATOM 0 HD2 PHE A 35 -0.169 3.068 -4.424 1.00 0.06 H new ATOM 0 HE1 PHE A 35 2.954 5.322 -1.382 1.00 0.06 H new ATOM 0 HE2 PHE A 35 -0.855 5.115 -3.281 1.00 0.06 H new ATOM 0 HZ PHE A 35 0.668 6.271 -1.814 1.00 0.06 H new ATOM 523 N TYR A 36 2.635 -0.119 -6.730 1.00 0.06 N ATOM 524 CA TYR A 36 3.238 -1.311 -7.210 1.00 0.06 C ATOM 525 C TYR A 36 3.628 -1.127 -8.647 1.00 0.08 C ATOM 526 O TYR A 36 2.838 -0.695 -9.487 1.00 0.11 O ATOM 527 CB TYR A 36 2.295 -2.482 -7.064 1.00 0.07 C ATOM 528 CG TYR A 36 1.857 -2.749 -5.653 1.00 0.06 C ATOM 529 CD1 TYR A 36 2.719 -3.337 -4.747 1.00 0.07 C ATOM 530 CD2 TYR A 36 0.570 -2.447 -5.238 1.00 0.07 C ATOM 531 CE1 TYR A 36 2.308 -3.625 -3.461 1.00 0.09 C ATOM 532 CE2 TYR A 36 0.152 -2.721 -3.955 1.00 0.08 C ATOM 533 CZ TYR A 36 1.020 -3.312 -3.071 1.00 0.07 C ATOM 534 OH TYR A 36 0.598 -3.603 -1.795 1.00 0.11 O ATOM 0 H TYR A 36 1.637 -0.043 -6.924 1.00 0.06 H new ATOM 0 HA TYR A 36 4.129 -1.522 -6.619 1.00 0.06 H new ATOM 0 HB2 TYR A 36 1.413 -2.302 -7.678 1.00 0.07 H new ATOM 0 HB3 TYR A 36 2.780 -3.376 -7.457 1.00 0.07 H new ATOM 0 HD1 TYR A 36 3.728 -3.575 -5.049 1.00 0.07 H new ATOM 0 HD2 TYR A 36 -0.118 -1.988 -5.933 1.00 0.07 H new ATOM 0 HE1 TYR A 36 2.989 -4.092 -2.764 1.00 0.09 H new ATOM 0 HE2 TYR A 36 -0.853 -2.472 -3.646 1.00 0.08 H new ATOM 0 HH TYR A 36 -0.333 -3.317 -1.685 1.00 0.11 H new ATOM 544 N THR A 37 4.870 -1.432 -8.895 1.00 0.08 N ATOM 545 CA THR A 37 5.445 -1.320 -10.230 1.00 0.11 C ATOM 546 C THR A 37 4.734 -2.265 -11.193 1.00 0.14 C ATOM 547 O THR A 37 4.752 -2.075 -12.414 1.00 0.17 O ATOM 548 CB THR A 37 6.952 -1.641 -10.231 1.00 0.12 C ATOM 549 OG1 THR A 37 7.156 -3.057 -10.251 1.00 0.14 O ATOM 550 CG2 THR A 37 7.605 -1.084 -8.994 1.00 0.11 C ATOM 0 H THR A 37 5.523 -1.766 -8.186 1.00 0.08 H new ATOM 0 HA THR A 37 5.311 -0.288 -10.554 1.00 0.11 H new ATOM 0 HB THR A 37 7.393 -1.189 -11.119 1.00 0.12 H new ATOM 0 HG1 THR A 37 8.117 -3.249 -10.253 1.00 0.14 H new ATOM 0 HG21 THR A 37 8.669 -1.318 -9.008 1.00 0.11 H new ATOM 0 HG22 THR A 37 7.472 -0.003 -8.968 1.00 0.11 H new ATOM 0 HG23 THR A 37 7.147 -1.528 -8.110 1.00 0.11 H new ATOM 558 N ASN A 38 4.106 -3.280 -10.624 1.00 0.15 N ATOM 559 CA ASN A 38 3.337 -4.248 -11.376 1.00 0.26 C ATOM 560 C ASN A 38 2.078 -4.592 -10.600 1.00 0.29 C ATOM 561 O ASN A 38 2.034 -4.430 -9.382 1.00 0.71 O ATOM 562 CB ASN A 38 4.171 -5.514 -11.640 1.00 0.38 C ATOM 563 CG ASN A 38 4.766 -6.142 -10.381 1.00 0.65 C ATOM 564 OD1 ASN A 38 4.224 -6.033 -9.282 1.00 1.52 O ATOM 565 ND2 ASN A 38 5.888 -6.825 -10.539 1.00 0.99 N ATOM 0 H ASN A 38 4.118 -3.454 -9.619 1.00 0.15 H new ATOM 0 HA ASN A 38 3.063 -3.821 -12.341 1.00 0.26 H new ATOM 0 HB2 ASN A 38 3.543 -6.252 -12.140 1.00 0.38 H new ATOM 0 HB3 ASN A 38 4.980 -5.266 -12.327 1.00 0.38 H new ATOM 0 HD21 ASN A 38 6.326 -7.278 -9.737 1.00 0.99 H new ATOM 0 HD22 ASN A 38 6.315 -6.898 -11.463 1.00 0.99 H new ATOM 572 N SER A 39 1.052 -5.061 -11.290 1.00 0.33 N ATOM 573 CA SER A 39 -0.181 -5.442 -10.620 1.00 0.28 C ATOM 574 C SER A 39 -0.012 -6.769 -9.894 1.00 0.22 C ATOM 575 O SER A 39 -0.948 -7.276 -9.272 1.00 0.24 O ATOM 576 CB SER A 39 -1.334 -5.517 -11.610 1.00 0.35 C ATOM 577 OG SER A 39 -0.955 -6.219 -12.782 1.00 0.36 O ATOM 0 H SER A 39 1.047 -5.186 -12.302 1.00 0.33 H new ATOM 0 HA SER A 39 -0.415 -4.675 -9.882 1.00 0.28 H new ATOM 0 HB2 SER A 39 -2.186 -6.013 -11.144 1.00 0.35 H new ATOM 0 HB3 SER A 39 -1.657 -4.510 -11.874 1.00 0.35 H new ATOM 0 HG SER A 39 -1.714 -6.255 -13.401 1.00 0.36 H new ATOM 583 N ASN A 40 1.190 -7.331 -9.978 1.00 0.20 N ATOM 584 CA ASN A 40 1.538 -8.488 -9.173 1.00 0.20 C ATOM 585 C ASN A 40 1.757 -8.035 -7.744 1.00 0.16 C ATOM 586 O ASN A 40 1.686 -8.823 -6.802 1.00 0.18 O ATOM 587 CB ASN A 40 2.804 -9.172 -9.686 1.00 0.26 C ATOM 588 CG ASN A 40 2.760 -9.477 -11.169 1.00 0.43 C ATOM 589 OD1 ASN A 40 1.693 -9.694 -11.741 1.00 1.09 O ATOM 590 ND2 ASN A 40 3.923 -9.489 -11.804 1.00 1.15 N ATOM 0 H ASN A 40 1.934 -7.003 -10.594 1.00 0.20 H new ATOM 0 HA ASN A 40 0.722 -9.209 -9.232 1.00 0.20 H new ATOM 0 HB2 ASN A 40 3.663 -8.534 -9.478 1.00 0.26 H new ATOM 0 HB3 ASN A 40 2.956 -10.100 -9.135 1.00 0.26 H new ATOM 0 HD21 ASN A 40 3.956 -9.683 -12.805 1.00 1.15 H new ATOM 0 HD22 ASN A 40 4.786 -9.304 -11.292 1.00 1.15 H new ATOM 597 N LYS A 41 1.989 -6.717 -7.618 1.00 0.13 N ATOM 598 CA LYS A 41 2.167 -6.043 -6.348 1.00 0.11 C ATOM 599 C LYS A 41 3.241 -6.713 -5.531 1.00 0.11 C ATOM 600 O LYS A 41 3.156 -6.840 -4.313 1.00 0.12 O ATOM 601 CB LYS A 41 0.823 -5.957 -5.666 1.00 0.11 C ATOM 602 CG LYS A 41 -0.214 -5.445 -6.633 1.00 0.13 C ATOM 603 CD LYS A 41 -1.597 -5.636 -6.103 1.00 0.17 C ATOM 604 CE LYS A 41 -2.259 -4.313 -5.895 1.00 0.20 C ATOM 605 NZ LYS A 41 -3.742 -4.435 -5.874 1.00 0.66 N1+ ATOM 0 H LYS A 41 2.057 -6.090 -8.420 1.00 0.13 H new ATOM 0 HA LYS A 41 2.526 -5.023 -6.488 1.00 0.11 H new ATOM 0 HB2 LYS A 41 0.531 -6.939 -5.294 1.00 0.11 H new ATOM 0 HB3 LYS A 41 0.886 -5.294 -4.803 1.00 0.11 H new ATOM 0 HG2 LYS A 41 -0.041 -4.387 -6.828 1.00 0.13 H new ATOM 0 HG3 LYS A 41 -0.113 -5.965 -7.586 1.00 0.13 H new ATOM 0 HD2 LYS A 41 -2.181 -6.237 -6.800 1.00 0.17 H new ATOM 0 HD3 LYS A 41 -1.561 -6.184 -5.162 1.00 0.17 H new ATOM 0 HE2 LYS A 41 -1.917 -3.879 -4.956 1.00 0.20 H new ATOM 0 HE3 LYS A 41 -1.962 -3.629 -6.690 1.00 0.20 H new ATOM 0 HZ1 LYS A 41 -4.169 -3.511 -6.085 1.00 0.66 H new ATOM 0 HZ2 LYS A 41 -4.044 -5.127 -6.589 1.00 0.66 H new ATOM 0 HZ3 LYS A 41 -4.051 -4.753 -4.933 1.00 0.66 H new ATOM 619 N THR A 42 4.278 -7.087 -6.256 1.00 0.11 N ATOM 620 CA THR A 42 5.439 -7.745 -5.707 1.00 0.12 C ATOM 621 C THR A 42 6.615 -6.786 -5.705 1.00 0.10 C ATOM 622 O THR A 42 7.723 -7.117 -5.281 1.00 0.13 O ATOM 623 CB THR A 42 5.765 -8.972 -6.554 1.00 0.16 C ATOM 624 OG1 THR A 42 5.932 -8.591 -7.927 1.00 0.18 O ATOM 625 CG2 THR A 42 4.630 -9.960 -6.435 1.00 0.21 C ATOM 0 H THR A 42 4.334 -6.937 -7.263 1.00 0.11 H new ATOM 0 HA THR A 42 5.237 -8.057 -4.682 1.00 0.12 H new ATOM 0 HB THR A 42 6.692 -9.425 -6.201 1.00 0.16 H new ATOM 0 HG1 THR A 42 6.142 -9.384 -8.463 1.00 0.18 H new ATOM 0 HG21 THR A 42 4.851 -10.842 -7.036 1.00 0.21 H new ATOM 0 HG22 THR A 42 4.510 -10.253 -5.392 1.00 0.21 H new ATOM 0 HG23 THR A 42 3.708 -9.500 -6.791 1.00 0.21 H new ATOM 633 N ALA A 43 6.335 -5.580 -6.162 1.00 0.09 N ATOM 634 CA ALA A 43 7.342 -4.562 -6.352 1.00 0.09 C ATOM 635 C ALA A 43 6.692 -3.199 -6.291 1.00 0.07 C ATOM 636 O ALA A 43 5.544 -3.041 -6.692 1.00 0.09 O ATOM 637 CB ALA A 43 8.037 -4.760 -7.678 1.00 0.10 C ATOM 0 H ALA A 43 5.393 -5.280 -6.413 1.00 0.09 H new ATOM 0 HA ALA A 43 8.089 -4.636 -5.561 1.00 0.09 H new ATOM 0 HB1 ALA A 43 8.794 -3.987 -7.811 1.00 0.10 H new ATOM 0 HB2 ALA A 43 8.512 -5.741 -7.697 1.00 0.10 H new ATOM 0 HB3 ALA A 43 7.307 -4.695 -8.485 1.00 0.10 H new ATOM 643 N LEU A 44 7.421 -2.228 -5.782 1.00 0.06 N ATOM 644 CA LEU A 44 6.865 -0.927 -5.514 1.00 0.06 C ATOM 645 C LEU A 44 7.603 0.221 -6.177 1.00 0.08 C ATOM 646 O LEU A 44 8.832 0.256 -6.241 1.00 0.09 O ATOM 647 CB LEU A 44 6.835 -0.728 -4.029 1.00 0.06 C ATOM 648 CG LEU A 44 5.812 -1.589 -3.339 1.00 0.04 C ATOM 649 CD1 LEU A 44 6.460 -2.491 -2.328 1.00 0.05 C ATOM 650 CD2 LEU A 44 4.841 -0.705 -2.660 1.00 0.05 C ATOM 0 H LEU A 44 8.409 -2.321 -5.545 1.00 0.06 H new ATOM 0 HA LEU A 44 5.864 -0.910 -5.946 1.00 0.06 H new ATOM 0 HB2 LEU A 44 7.821 -0.946 -3.619 1.00 0.06 H new ATOM 0 HB3 LEU A 44 6.625 0.319 -3.813 1.00 0.06 H new ATOM 0 HG LEU A 44 5.313 -2.215 -4.079 1.00 0.04 H new ATOM 0 HD11 LEU A 44 5.698 -3.102 -1.844 1.00 0.05 H new ATOM 0 HD12 LEU A 44 7.181 -3.138 -2.827 1.00 0.05 H new ATOM 0 HD13 LEU A 44 6.972 -1.888 -1.578 1.00 0.05 H new ATOM 0 HD21 LEU A 44 4.090 -1.311 -2.153 1.00 0.05 H new ATOM 0 HD22 LEU A 44 5.362 -0.086 -1.929 1.00 0.05 H new ATOM 0 HD23 LEU A 44 4.354 -0.065 -3.396 1.00 0.05 H new ATOM 662 N LYS A 45 6.803 1.155 -6.657 1.00 0.10 N ATOM 663 CA LYS A 45 7.266 2.357 -7.278 1.00 0.12 C ATOM 664 C LYS A 45 7.443 3.415 -6.243 1.00 0.12 C ATOM 665 O LYS A 45 6.554 3.681 -5.439 1.00 0.14 O ATOM 666 CB LYS A 45 6.269 2.856 -8.302 1.00 0.15 C ATOM 667 CG LYS A 45 6.603 2.465 -9.717 1.00 0.26 C ATOM 668 CD LYS A 45 7.964 2.984 -10.149 1.00 1.23 C ATOM 669 CE LYS A 45 8.191 2.770 -11.635 1.00 1.55 C ATOM 670 NZ LYS A 45 7.229 3.548 -12.462 1.00 1.95 N1+ ATOM 0 H LYS A 45 5.786 1.085 -6.619 1.00 0.10 H new ATOM 0 HA LYS A 45 8.212 2.139 -7.773 1.00 0.12 H new ATOM 0 HB2 LYS A 45 5.281 2.469 -8.052 1.00 0.15 H new ATOM 0 HB3 LYS A 45 6.211 3.943 -8.239 1.00 0.15 H new ATOM 0 HG2 LYS A 45 6.585 1.379 -9.806 1.00 0.26 H new ATOM 0 HG3 LYS A 45 5.838 2.853 -10.390 1.00 0.26 H new ATOM 0 HD2 LYS A 45 8.041 4.046 -9.917 1.00 1.23 H new ATOM 0 HD3 LYS A 45 8.745 2.477 -9.583 1.00 1.23 H new ATOM 0 HE2 LYS A 45 9.209 3.062 -11.892 1.00 1.55 H new ATOM 0 HE3 LYS A 45 8.095 1.709 -11.868 1.00 1.55 H new ATOM 0 HZ1 LYS A 45 7.606 3.654 -13.425 1.00 1.95 H new ATOM 0 HZ2 LYS A 45 6.319 3.046 -12.500 1.00 1.95 H new ATOM 0 HZ3 LYS A 45 7.089 4.488 -12.039 1.00 1.95 H new ATOM 684 N ASN A 46 8.560 4.056 -6.323 1.00 0.15 N ATOM 685 CA ASN A 46 8.974 4.958 -5.270 1.00 0.15 C ATOM 686 C ASN A 46 8.350 6.332 -5.448 1.00 0.14 C ATOM 687 O ASN A 46 8.213 7.096 -4.493 1.00 0.17 O ATOM 688 CB ASN A 46 10.484 5.056 -5.195 1.00 0.22 C ATOM 689 CG ASN A 46 11.098 3.730 -4.885 1.00 0.62 C ATOM 690 OD1 ASN A 46 10.767 2.707 -5.484 1.00 1.78 O ATOM 691 ND2 ASN A 46 11.969 3.739 -3.910 1.00 0.54 N ATOM 0 H ASN A 46 9.213 3.981 -7.103 1.00 0.15 H new ATOM 0 HA ASN A 46 8.618 4.548 -4.325 1.00 0.15 H new ATOM 0 HB2 ASN A 46 10.874 5.427 -6.143 1.00 0.22 H new ATOM 0 HB3 ASN A 46 10.766 5.778 -4.429 1.00 0.22 H new ATOM 0 HD21 ASN A 46 12.410 2.869 -3.612 1.00 0.54 H new ATOM 0 HD22 ASN A 46 12.207 4.616 -3.447 1.00 0.54 H new ATOM 698 N SER A 47 7.963 6.634 -6.678 1.00 0.14 N ATOM 699 CA SER A 47 7.277 7.880 -6.987 1.00 0.16 C ATOM 700 C SER A 47 5.906 7.912 -6.307 1.00 0.13 C ATOM 701 O SER A 47 5.371 8.975 -5.988 1.00 0.17 O ATOM 702 CB SER A 47 7.130 8.020 -8.506 1.00 0.21 C ATOM 703 OG SER A 47 6.532 9.255 -8.862 1.00 1.32 O ATOM 0 H SER A 47 8.114 6.028 -7.484 1.00 0.14 H new ATOM 0 HA SER A 47 7.863 8.718 -6.610 1.00 0.16 H new ATOM 0 HB2 SER A 47 8.111 7.941 -8.976 1.00 0.21 H new ATOM 0 HB3 SER A 47 6.526 7.198 -8.891 1.00 0.21 H new ATOM 0 HG SER A 47 6.455 9.312 -9.837 1.00 1.32 H new ATOM 709 N GLN A 48 5.356 6.730 -6.064 1.00 0.10 N ATOM 710 CA GLN A 48 4.048 6.590 -5.464 1.00 0.10 C ATOM 711 C GLN A 48 4.094 6.836 -3.970 1.00 0.09 C ATOM 712 O GLN A 48 3.093 7.215 -3.384 1.00 0.10 O ATOM 713 CB GLN A 48 3.540 5.196 -5.755 1.00 0.13 C ATOM 714 CG GLN A 48 3.552 4.863 -7.236 1.00 0.15 C ATOM 715 CD GLN A 48 2.583 5.710 -8.041 1.00 0.27 C ATOM 716 OE1 GLN A 48 1.465 6.081 -7.437 1.00 0.82 O flip ATOM 717 NE2 GLN A 48 2.836 6.019 -9.205 1.00 0.49 N flip ATOM 0 H GLN A 48 5.810 5.843 -6.280 1.00 0.10 H new ATOM 0 HA GLN A 48 3.375 7.334 -5.890 1.00 0.10 H new ATOM 0 HB2 GLN A 48 4.153 4.471 -5.219 1.00 0.13 H new ATOM 0 HB3 GLN A 48 2.524 5.097 -5.373 1.00 0.13 H new ATOM 0 HG2 GLN A 48 4.560 5.003 -7.626 1.00 0.15 H new ATOM 0 HG3 GLN A 48 3.303 3.810 -7.368 1.00 0.15 H new ATOM 0 HE21 GLN A 48 3.709 5.714 -9.636 1.00 0.49 H new ATOM 0 HE22 GLN A 48 2.173 6.580 -9.739 1.00 0.49 H new ATOM 726 N PHE A 49 5.259 6.641 -3.367 1.00 0.09 N ATOM 727 CA PHE A 49 5.419 6.792 -1.922 1.00 0.09 C ATOM 728 C PHE A 49 4.954 8.163 -1.440 1.00 0.11 C ATOM 729 O PHE A 49 4.562 8.325 -0.286 1.00 0.13 O ATOM 730 CB PHE A 49 6.873 6.608 -1.499 1.00 0.09 C ATOM 731 CG PHE A 49 7.450 5.244 -1.726 1.00 0.08 C ATOM 732 CD1 PHE A 49 8.658 4.926 -1.152 1.00 0.10 C ATOM 733 CD2 PHE A 49 6.797 4.289 -2.480 1.00 0.09 C ATOM 734 CE1 PHE A 49 9.213 3.684 -1.312 1.00 0.13 C ATOM 735 CE2 PHE A 49 7.355 3.032 -2.655 1.00 0.11 C ATOM 736 CZ PHE A 49 8.566 2.731 -2.064 1.00 0.07 C ATOM 0 H PHE A 49 6.113 6.376 -3.857 1.00 0.09 H new ATOM 0 HA PHE A 49 4.800 6.018 -1.468 1.00 0.09 H new ATOM 0 HB2 PHE A 49 7.483 7.334 -2.037 1.00 0.09 H new ATOM 0 HB3 PHE A 49 6.956 6.845 -0.438 1.00 0.09 H new ATOM 0 HD1 PHE A 49 9.178 5.668 -0.565 1.00 0.10 H new ATOM 0 HD2 PHE A 49 5.846 4.523 -2.936 1.00 0.09 H new ATOM 0 HE1 PHE A 49 10.160 3.453 -0.847 1.00 0.13 H new ATOM 0 HE2 PHE A 49 6.844 2.291 -3.252 1.00 0.11 H new ATOM 0 HZ PHE A 49 9.003 1.752 -2.192 1.00 0.07 H new ATOM 746 N ASP A 50 4.994 9.139 -2.334 1.00 0.11 N ATOM 747 CA ASP A 50 4.615 10.504 -1.997 1.00 0.15 C ATOM 748 C ASP A 50 3.109 10.574 -1.800 1.00 0.15 C ATOM 749 O ASP A 50 2.581 11.444 -1.110 1.00 0.20 O ATOM 750 CB ASP A 50 5.051 11.446 -3.118 1.00 0.19 C ATOM 751 CG ASP A 50 4.903 12.907 -2.752 1.00 0.29 C ATOM 752 OD1 ASP A 50 3.894 13.524 -3.152 1.00 0.41 O ATOM 753 OD2 ASP A 50 5.811 13.450 -2.092 1.00 0.36 O1- ATOM 0 H ASP A 50 5.286 9.011 -3.303 1.00 0.11 H new ATOM 0 HA ASP A 50 5.107 10.808 -1.073 1.00 0.15 H new ATOM 0 HB2 ASP A 50 6.092 11.244 -3.371 1.00 0.19 H new ATOM 0 HB3 ASP A 50 4.460 11.239 -4.010 1.00 0.19 H new ATOM 758 N LYS A 51 2.438 9.616 -2.414 1.00 0.11 N ATOM 759 CA LYS A 51 0.997 9.483 -2.342 1.00 0.11 C ATOM 760 C LYS A 51 0.605 8.470 -1.293 1.00 0.10 C ATOM 761 O LYS A 51 -0.529 8.049 -1.251 1.00 0.11 O ATOM 762 CB LYS A 51 0.468 9.007 -3.671 1.00 0.13 C ATOM 763 CG LYS A 51 1.389 9.295 -4.817 1.00 0.14 C ATOM 764 CD LYS A 51 0.684 10.071 -5.880 1.00 0.49 C ATOM 765 CE LYS A 51 1.614 10.432 -7.014 1.00 0.45 C ATOM 766 NZ LYS A 51 2.520 11.557 -6.667 1.00 1.47 N1+ ATOM 0 H LYS A 51 2.887 8.899 -2.984 1.00 0.11 H new ATOM 0 HA LYS A 51 0.579 10.456 -2.085 1.00 0.11 H new ATOM 0 HB2 LYS A 51 0.290 7.933 -3.619 1.00 0.13 H new ATOM 0 HB3 LYS A 51 -0.495 9.481 -3.861 1.00 0.13 H new ATOM 0 HG2 LYS A 51 2.253 9.857 -4.463 1.00 0.14 H new ATOM 0 HG3 LYS A 51 1.765 8.360 -5.232 1.00 0.14 H new ATOM 0 HD2 LYS A 51 -0.151 9.486 -6.266 1.00 0.49 H new ATOM 0 HD3 LYS A 51 0.264 10.980 -5.450 1.00 0.49 H new ATOM 0 HE2 LYS A 51 2.209 9.560 -7.284 1.00 0.45 H new ATOM 0 HE3 LYS A 51 1.026 10.700 -7.891 1.00 0.45 H new ATOM 0 HZ1 LYS A 51 3.138 11.767 -7.476 1.00 1.47 H new ATOM 0 HZ2 LYS A 51 1.955 12.399 -6.435 1.00 1.47 H new ATOM 0 HZ3 LYS A 51 3.102 11.294 -5.846 1.00 1.47 H new ATOM 780 N LEU A 52 1.549 8.008 -0.499 1.00 0.09 N ATOM 781 CA LEU A 52 1.221 7.065 0.554 1.00 0.08 C ATOM 782 C LEU A 52 0.317 7.716 1.594 1.00 0.09 C ATOM 783 O LEU A 52 -0.626 7.097 2.085 1.00 0.09 O ATOM 784 CB LEU A 52 2.483 6.521 1.203 1.00 0.08 C ATOM 785 CG LEU A 52 2.360 5.134 1.801 1.00 0.08 C ATOM 786 CD1 LEU A 52 2.497 5.211 3.293 1.00 0.07 C ATOM 787 CD2 LEU A 52 1.057 4.452 1.402 1.00 0.08 C ATOM 0 H LEU A 52 2.535 8.264 -0.559 1.00 0.09 H new ATOM 0 HA LEU A 52 0.682 6.229 0.108 1.00 0.08 H new ATOM 0 HB2 LEU A 52 3.278 6.508 0.457 1.00 0.08 H new ATOM 0 HB3 LEU A 52 2.794 7.210 1.988 1.00 0.08 H new ATOM 0 HG LEU A 52 3.167 4.520 1.401 1.00 0.08 H new ATOM 0 HD11 LEU A 52 2.408 4.211 3.719 1.00 0.07 H new ATOM 0 HD12 LEU A 52 3.471 5.628 3.548 1.00 0.07 H new ATOM 0 HD13 LEU A 52 1.712 5.849 3.698 1.00 0.07 H new ATOM 0 HD21 LEU A 52 1.012 3.461 1.853 1.00 0.08 H new ATOM 0 HD22 LEU A 52 0.213 5.048 1.750 1.00 0.08 H new ATOM 0 HD23 LEU A 52 1.012 4.359 0.317 1.00 0.08 H new ATOM 799 N SER A 53 0.586 8.972 1.912 1.00 0.10 N ATOM 800 CA SER A 53 -0.304 9.736 2.769 1.00 0.11 C ATOM 801 C SER A 53 -1.618 9.984 2.034 1.00 0.11 C ATOM 802 O SER A 53 -2.657 10.231 2.642 1.00 0.13 O ATOM 803 CB SER A 53 0.355 11.058 3.154 1.00 0.14 C ATOM 804 OG SER A 53 1.709 10.855 3.517 1.00 1.25 O ATOM 0 H SER A 53 1.409 9.481 1.591 1.00 0.10 H new ATOM 0 HA SER A 53 -0.508 9.176 3.682 1.00 0.11 H new ATOM 0 HB2 SER A 53 0.298 11.756 2.318 1.00 0.14 H new ATOM 0 HB3 SER A 53 -0.186 11.511 3.985 1.00 0.14 H new ATOM 0 HG SER A 53 2.115 11.713 3.759 1.00 1.25 H new ATOM 810 N GLN A 54 -1.550 9.892 0.716 1.00 0.10 N ATOM 811 CA GLN A 54 -2.704 10.008 -0.137 1.00 0.11 C ATOM 812 C GLN A 54 -3.475 8.693 -0.161 1.00 0.09 C ATOM 813 O GLN A 54 -4.690 8.674 -0.182 1.00 0.10 O ATOM 814 CB GLN A 54 -2.259 10.366 -1.531 1.00 0.12 C ATOM 815 CG GLN A 54 -3.398 10.624 -2.471 1.00 0.17 C ATOM 816 CD GLN A 54 -3.396 12.029 -3.019 1.00 0.69 C ATOM 817 OE1 GLN A 54 -3.928 12.955 -2.405 1.00 1.24 O ATOM 818 NE2 GLN A 54 -2.834 12.185 -4.197 1.00 0.70 N ATOM 0 H GLN A 54 -0.679 9.733 0.210 1.00 0.10 H new ATOM 0 HA GLN A 54 -3.359 10.789 0.249 1.00 0.11 H new ATOM 0 HB2 GLN A 54 -1.626 11.253 -1.486 1.00 0.12 H new ATOM 0 HB3 GLN A 54 -1.646 9.557 -1.928 1.00 0.12 H new ATOM 0 HG2 GLN A 54 -3.348 9.916 -3.298 1.00 0.17 H new ATOM 0 HG3 GLN A 54 -4.339 10.442 -1.953 1.00 0.17 H new ATOM 0 HE21 GLN A 54 -2.406 11.388 -4.667 1.00 0.70 H new ATOM 0 HE22 GLN A 54 -2.826 13.103 -4.641 1.00 0.70 H new ATOM 827 N LEU A 55 -2.740 7.598 -0.161 1.00 0.08 N ATOM 828 CA LEU A 55 -3.286 6.268 -0.067 1.00 0.07 C ATOM 829 C LEU A 55 -3.919 6.109 1.293 1.00 0.07 C ATOM 830 O LEU A 55 -4.877 5.366 1.475 1.00 0.08 O ATOM 831 CB LEU A 55 -2.151 5.273 -0.280 1.00 0.06 C ATOM 832 CG LEU A 55 -2.477 4.064 -1.143 1.00 0.06 C ATOM 833 CD1 LEU A 55 -2.962 2.915 -0.283 1.00 0.06 C ATOM 834 CD2 LEU A 55 -3.517 4.417 -2.197 1.00 0.10 C ATOM 0 H LEU A 55 -1.722 7.614 -0.228 1.00 0.08 H new ATOM 0 HA LEU A 55 -4.050 6.089 -0.823 1.00 0.07 H new ATOM 0 HB2 LEU A 55 -1.311 5.801 -0.732 1.00 0.06 H new ATOM 0 HB3 LEU A 55 -1.817 4.919 0.695 1.00 0.06 H new ATOM 0 HG LEU A 55 -1.566 3.754 -1.654 1.00 0.06 H new ATOM 0 HD11 LEU A 55 -3.191 2.058 -0.916 1.00 0.06 H new ATOM 0 HD12 LEU A 55 -2.185 2.642 0.431 1.00 0.06 H new ATOM 0 HD13 LEU A 55 -3.860 3.218 0.256 1.00 0.06 H new ATOM 0 HD21 LEU A 55 -3.735 3.537 -2.802 1.00 0.10 H new ATOM 0 HD22 LEU A 55 -4.430 4.756 -1.708 1.00 0.10 H new ATOM 0 HD23 LEU A 55 -3.132 5.211 -2.836 1.00 0.10 H new ATOM 846 N LYS A 56 -3.389 6.864 2.238 1.00 0.07 N ATOM 847 CA LYS A 56 -3.967 6.940 3.559 1.00 0.08 C ATOM 848 C LYS A 56 -5.173 7.844 3.509 1.00 0.09 C ATOM 849 O LYS A 56 -6.117 7.683 4.256 1.00 0.12 O ATOM 850 CB LYS A 56 -2.956 7.482 4.567 1.00 0.10 C ATOM 851 CG LYS A 56 -3.390 7.324 6.016 1.00 0.11 C ATOM 852 CD LYS A 56 -4.449 6.246 6.162 1.00 0.11 C ATOM 853 CE LYS A 56 -4.805 5.995 7.615 1.00 0.20 C ATOM 854 NZ LYS A 56 -5.415 7.199 8.244 1.00 0.82 N1+ ATOM 0 H LYS A 56 -2.554 7.435 2.110 1.00 0.07 H new ATOM 0 HA LYS A 56 -4.258 5.939 3.878 1.00 0.08 H new ATOM 0 HB2 LYS A 56 -2.004 6.970 4.424 1.00 0.10 H new ATOM 0 HB3 LYS A 56 -2.783 8.539 4.362 1.00 0.10 H new ATOM 0 HG2 LYS A 56 -2.526 7.073 6.631 1.00 0.11 H new ATOM 0 HG3 LYS A 56 -3.780 8.272 6.386 1.00 0.11 H new ATOM 0 HD2 LYS A 56 -5.344 6.540 5.615 1.00 0.11 H new ATOM 0 HD3 LYS A 56 -4.090 5.321 5.711 1.00 0.11 H new ATOM 0 HE2 LYS A 56 -5.500 5.158 7.681 1.00 0.20 H new ATOM 0 HE3 LYS A 56 -3.909 5.710 8.166 1.00 0.20 H new ATOM 0 HZ1 LYS A 56 -6.140 6.903 8.928 1.00 0.82 H new ATOM 0 HZ2 LYS A 56 -4.678 7.745 8.735 1.00 0.82 H new ATOM 0 HZ3 LYS A 56 -5.853 7.791 7.509 1.00 0.82 H new ATOM 868 N THR A 57 -5.118 8.780 2.599 1.00 0.09 N ATOM 869 CA THR A 57 -6.182 9.719 2.392 1.00 0.10 C ATOM 870 C THR A 57 -7.360 9.025 1.738 1.00 0.09 C ATOM 871 O THR A 57 -8.503 9.271 2.078 1.00 0.11 O ATOM 872 CB THR A 57 -5.684 10.890 1.533 1.00 0.11 C ATOM 873 OG1 THR A 57 -5.635 12.100 2.300 1.00 0.14 O ATOM 874 CG2 THR A 57 -6.519 11.083 0.290 1.00 0.12 C ATOM 0 H THR A 57 -4.322 8.911 1.974 1.00 0.09 H new ATOM 0 HA THR A 57 -6.510 10.116 3.353 1.00 0.10 H new ATOM 0 HB THR A 57 -4.674 10.639 1.208 1.00 0.11 H new ATOM 0 HG1 THR A 57 -5.314 12.833 1.734 1.00 0.14 H new ATOM 0 HG21 THR A 57 -6.128 11.923 -0.285 1.00 0.12 H new ATOM 0 HG22 THR A 57 -6.482 10.179 -0.317 1.00 0.12 H new ATOM 0 HG23 THR A 57 -7.552 11.287 0.573 1.00 0.12 H new ATOM 882 N LEU A 58 -7.054 8.154 0.798 1.00 0.09 N ATOM 883 CA LEU A 58 -8.041 7.367 0.125 1.00 0.09 C ATOM 884 C LEU A 58 -8.580 6.302 1.047 1.00 0.09 C ATOM 885 O LEU A 58 -9.767 6.038 1.063 1.00 0.12 O ATOM 886 CB LEU A 58 -7.385 6.791 -1.100 1.00 0.11 C ATOM 887 CG LEU A 58 -6.854 7.862 -2.029 1.00 0.11 C ATOM 888 CD1 LEU A 58 -5.715 7.311 -2.855 1.00 0.13 C ATOM 889 CD2 LEU A 58 -7.982 8.399 -2.895 1.00 0.16 C ATOM 0 H LEU A 58 -6.100 7.978 0.484 1.00 0.09 H new ATOM 0 HA LEU A 58 -8.899 7.969 -0.174 1.00 0.09 H new ATOM 0 HB2 LEU A 58 -6.566 6.138 -0.797 1.00 0.11 H new ATOM 0 HB3 LEU A 58 -8.104 6.172 -1.637 1.00 0.11 H new ATOM 0 HG LEU A 58 -6.461 8.695 -1.446 1.00 0.11 H new ATOM 0 HD11 LEU A 58 -5.339 8.088 -3.521 1.00 0.13 H new ATOM 0 HD12 LEU A 58 -4.914 6.980 -2.195 1.00 0.13 H new ATOM 0 HD13 LEU A 58 -6.070 6.467 -3.447 1.00 0.13 H new ATOM 0 HD21 LEU A 58 -7.594 9.169 -3.561 1.00 0.16 H new ATOM 0 HD22 LEU A 58 -8.405 7.587 -3.486 1.00 0.16 H new ATOM 0 HD23 LEU A 58 -8.757 8.826 -2.259 1.00 0.16 H new ATOM 901 N LEU A 59 -7.703 5.712 1.832 1.00 0.07 N ATOM 902 CA LEU A 59 -8.124 4.843 2.918 1.00 0.07 C ATOM 903 C LEU A 59 -8.952 5.646 3.913 1.00 0.09 C ATOM 904 O LEU A 59 -9.910 5.156 4.479 1.00 0.11 O ATOM 905 CB LEU A 59 -6.897 4.261 3.604 1.00 0.07 C ATOM 906 CG LEU A 59 -7.111 2.938 4.332 1.00 0.08 C ATOM 907 CD1 LEU A 59 -7.126 3.149 5.809 1.00 0.09 C ATOM 908 CD2 LEU A 59 -8.409 2.302 3.929 1.00 0.08 C ATOM 0 H LEU A 59 -6.693 5.817 1.741 1.00 0.07 H new ATOM 0 HA LEU A 59 -8.731 4.027 2.526 1.00 0.07 H new ATOM 0 HB2 LEU A 59 -6.117 4.121 2.855 1.00 0.07 H new ATOM 0 HB3 LEU A 59 -6.523 4.992 4.320 1.00 0.07 H new ATOM 0 HG LEU A 59 -6.286 2.281 4.058 1.00 0.08 H new ATOM 0 HD11 LEU A 59 -7.280 2.194 6.311 1.00 0.09 H new ATOM 0 HD12 LEU A 59 -6.174 3.576 6.125 1.00 0.09 H new ATOM 0 HD13 LEU A 59 -7.935 3.831 6.071 1.00 0.09 H new ATOM 0 HD21 LEU A 59 -8.534 1.361 4.464 1.00 0.08 H new ATOM 0 HD22 LEU A 59 -9.234 2.971 4.174 1.00 0.08 H new ATOM 0 HD23 LEU A 59 -8.403 2.111 2.856 1.00 0.08 H new ATOM 920 N ASP A 60 -8.557 6.881 4.114 1.00 0.09 N ATOM 921 CA ASP A 60 -9.319 7.842 4.901 1.00 0.11 C ATOM 922 C ASP A 60 -10.652 8.118 4.238 1.00 0.12 C ATOM 923 O ASP A 60 -11.600 8.585 4.863 1.00 0.16 O ATOM 924 CB ASP A 60 -8.536 9.147 5.016 1.00 0.17 C ATOM 925 CG ASP A 60 -8.116 9.482 6.432 1.00 0.42 C ATOM 926 OD1 ASP A 60 -7.130 8.889 6.922 1.00 0.66 O ATOM 927 OD2 ASP A 60 -8.746 10.367 7.051 1.00 0.66 O1- ATOM 0 H ASP A 60 -7.689 7.258 3.735 1.00 0.09 H new ATOM 0 HA ASP A 60 -9.490 7.426 5.894 1.00 0.11 H new ATOM 0 HB2 ASP A 60 -7.647 9.084 4.388 1.00 0.17 H new ATOM 0 HB3 ASP A 60 -9.145 9.962 4.625 1.00 0.17 H new ATOM 932 N LYS A 61 -10.701 7.854 2.949 1.00 0.12 N ATOM 933 CA LYS A 61 -11.928 7.947 2.203 1.00 0.14 C ATOM 934 C LYS A 61 -12.730 6.684 2.369 1.00 0.12 C ATOM 935 O LYS A 61 -13.938 6.652 2.169 1.00 0.17 O ATOM 936 CB LYS A 61 -11.633 8.207 0.740 1.00 0.19 C ATOM 937 CG LYS A 61 -10.907 9.502 0.546 1.00 0.25 C ATOM 938 CD LYS A 61 -11.012 10.017 -0.880 1.00 0.39 C ATOM 939 CE LYS A 61 -12.432 10.442 -1.229 1.00 1.20 C ATOM 940 NZ LYS A 61 -12.939 11.507 -0.323 1.00 1.92 N1+ ATOM 0 H LYS A 61 -9.893 7.571 2.395 1.00 0.12 H new ATOM 0 HA LYS A 61 -12.515 8.781 2.587 1.00 0.14 H new ATOM 0 HB2 LYS A 61 -11.034 7.390 0.338 1.00 0.19 H new ATOM 0 HB3 LYS A 61 -12.566 8.225 0.178 1.00 0.19 H new ATOM 0 HG2 LYS A 61 -11.312 10.248 1.230 1.00 0.25 H new ATOM 0 HG3 LYS A 61 -9.857 9.369 0.805 1.00 0.25 H new ATOM 0 HD2 LYS A 61 -10.338 10.863 -1.011 1.00 0.39 H new ATOM 0 HD3 LYS A 61 -10.686 9.240 -1.571 1.00 0.39 H new ATOM 0 HE2 LYS A 61 -12.460 10.800 -2.258 1.00 1.20 H new ATOM 0 HE3 LYS A 61 -13.092 9.576 -1.174 1.00 1.20 H new ATOM 0 HZ1 LYS A 61 -13.778 11.953 -0.746 1.00 1.92 H new ATOM 0 HZ2 LYS A 61 -13.195 11.090 0.595 1.00 1.92 H new ATOM 0 HZ3 LYS A 61 -12.199 12.225 -0.183 1.00 1.92 H new ATOM 954 N LEU A 62 -12.034 5.657 2.782 1.00 0.10 N ATOM 955 CA LEU A 62 -12.649 4.374 3.054 1.00 0.11 C ATOM 956 C LEU A 62 -13.130 4.397 4.469 1.00 0.12 C ATOM 957 O LEU A 62 -14.009 3.640 4.863 1.00 0.14 O ATOM 958 CB LEU A 62 -11.678 3.202 2.880 1.00 0.11 C ATOM 959 CG LEU A 62 -11.468 2.709 1.453 1.00 0.11 C ATOM 960 CD1 LEU A 62 -12.634 3.109 0.615 1.00 0.13 C ATOM 961 CD2 LEU A 62 -10.199 3.238 0.849 1.00 0.11 C ATOM 0 H LEU A 62 -11.027 5.681 2.941 1.00 0.10 H new ATOM 0 HA LEU A 62 -13.461 4.224 2.343 1.00 0.11 H new ATOM 0 HB2 LEU A 62 -10.710 3.495 3.287 1.00 0.11 H new ATOM 0 HB3 LEU A 62 -12.037 2.367 3.482 1.00 0.11 H new ATOM 0 HG LEU A 62 -11.382 1.623 1.485 1.00 0.11 H new ATOM 0 HD11 LEU A 62 -12.486 2.757 -0.406 1.00 0.13 H new ATOM 0 HD12 LEU A 62 -13.543 2.667 1.022 1.00 0.13 H new ATOM 0 HD13 LEU A 62 -12.726 4.195 0.615 1.00 0.13 H new ATOM 0 HD21 LEU A 62 -10.094 2.859 -0.168 1.00 0.11 H new ATOM 0 HD22 LEU A 62 -10.232 4.327 0.828 1.00 0.11 H new ATOM 0 HD23 LEU A 62 -9.348 2.912 1.447 1.00 0.11 H new ATOM 973 N GLU A 63 -12.476 5.247 5.230 1.00 0.11 N ATOM 974 CA GLU A 63 -12.796 5.469 6.615 1.00 0.14 C ATOM 975 C GLU A 63 -14.282 5.638 6.843 1.00 0.16 C ATOM 976 O GLU A 63 -14.922 6.502 6.243 1.00 0.20 O ATOM 977 CB GLU A 63 -12.071 6.691 7.128 1.00 0.16 C ATOM 978 CG GLU A 63 -10.760 6.374 7.811 1.00 0.17 C ATOM 979 CD GLU A 63 -10.249 7.504 8.675 1.00 0.85 C ATOM 980 OE1 GLU A 63 -11.050 8.382 9.048 1.00 1.29 O ATOM 981 OE2 GLU A 63 -9.051 7.500 9.013 1.00 1.75 O1- ATOM 0 H GLU A 63 -11.695 5.810 4.894 1.00 0.11 H new ATOM 0 HA GLU A 63 -12.472 4.583 7.161 1.00 0.14 H new ATOM 0 HB2 GLU A 63 -11.883 7.368 6.295 1.00 0.16 H new ATOM 0 HB3 GLU A 63 -12.718 7.220 7.828 1.00 0.16 H new ATOM 0 HG2 GLU A 63 -10.885 5.483 8.426 1.00 0.17 H new ATOM 0 HG3 GLU A 63 -10.012 6.137 7.055 1.00 0.17 H new ATOM 988 N GLY A 64 -14.824 4.812 7.713 1.00 0.18 N ATOM 989 CA GLY A 64 -16.233 4.863 7.987 1.00 0.20 C ATOM 990 C GLY A 64 -17.001 3.871 7.146 1.00 0.20 C ATOM 991 O GLY A 64 -18.161 3.578 7.421 1.00 0.26 O ATOM 0 H GLY A 64 -14.309 4.104 8.236 1.00 0.18 H new ATOM 0 HA2 GLY A 64 -16.406 4.656 9.043 1.00 0.20 H new ATOM 0 HA3 GLY A 64 -16.605 5.869 7.794 1.00 0.20 H new ATOM 995 N SER A 65 -16.343 3.342 6.126 1.00 0.16 N ATOM 996 CA SER A 65 -16.956 2.355 5.249 1.00 0.16 C ATOM 997 C SER A 65 -16.320 0.990 5.512 1.00 0.18 C ATOM 998 O SER A 65 -15.282 0.910 6.168 1.00 0.25 O ATOM 999 CB SER A 65 -16.763 2.777 3.790 1.00 0.19 C ATOM 1000 OG SER A 65 -16.877 4.182 3.654 1.00 0.27 O ATOM 0 H SER A 65 -15.381 3.580 5.884 1.00 0.16 H new ATOM 0 HA SER A 65 -18.026 2.288 5.447 1.00 0.16 H new ATOM 0 HB2 SER A 65 -15.784 2.451 3.439 1.00 0.19 H new ATOM 0 HB3 SER A 65 -17.506 2.285 3.163 1.00 0.19 H new ATOM 0 HG SER A 65 -16.749 4.431 2.715 1.00 0.27 H new ATOM 1006 N ARG A 66 -16.924 -0.076 5.013 1.00 0.21 N ATOM 1007 CA ARG A 66 -16.399 -1.421 5.249 1.00 0.22 C ATOM 1008 C ARG A 66 -15.102 -1.650 4.496 1.00 0.21 C ATOM 1009 O ARG A 66 -14.232 -2.398 4.938 1.00 0.24 O ATOM 1010 CB ARG A 66 -17.411 -2.460 4.824 1.00 0.26 C ATOM 1011 CG ARG A 66 -17.501 -2.617 3.334 1.00 0.47 C ATOM 1012 CD ARG A 66 -18.426 -3.746 2.971 1.00 0.47 C ATOM 1013 NE ARG A 66 -17.848 -5.058 3.252 1.00 1.46 N ATOM 1014 CZ ARG A 66 -18.569 -6.165 3.449 1.00 1.87 C ATOM 1015 NH1 ARG A 66 -19.894 -6.124 3.376 1.00 1.50 N1+ ATOM 1016 NH2 ARG A 66 -17.960 -7.314 3.709 1.00 3.05 N ATOM 0 H ARG A 66 -17.771 -0.043 4.446 1.00 0.21 H new ATOM 0 HA ARG A 66 -16.202 -1.513 6.317 1.00 0.22 H new ATOM 0 HB2 ARG A 66 -17.147 -3.419 5.269 1.00 0.26 H new ATOM 0 HB3 ARG A 66 -18.391 -2.186 5.215 1.00 0.26 H new ATOM 0 HG2 ARG A 66 -17.859 -1.690 2.887 1.00 0.47 H new ATOM 0 HG3 ARG A 66 -16.509 -2.807 2.923 1.00 0.47 H new ATOM 0 HD2 ARG A 66 -19.359 -3.638 3.524 1.00 0.47 H new ATOM 0 HD3 ARG A 66 -18.674 -3.682 1.911 1.00 0.47 H new ATOM 0 HE ARG A 66 -16.832 -5.133 3.301 1.00 1.46 H new ATOM 0 HH11 ARG A 66 -20.366 -5.244 3.169 1.00 1.50 H new ATOM 0 HH12 ARG A 66 -20.440 -6.972 3.527 1.00 1.50 H new ATOM 0 HH21 ARG A 66 -16.942 -7.352 3.758 1.00 3.05 H new ATOM 0 HH22 ARG A 66 -18.510 -8.160 3.860 1.00 3.05 H new ATOM 1030 N GLU A 67 -14.982 -0.975 3.365 1.00 0.19 N ATOM 1031 CA GLU A 67 -13.823 -1.114 2.501 1.00 0.18 C ATOM 1032 C GLU A 67 -12.595 -0.751 3.260 1.00 0.15 C ATOM 1033 O GLU A 67 -11.555 -1.353 3.104 1.00 0.14 O ATOM 1034 CB GLU A 67 -13.975 -0.209 1.310 1.00 0.19 C ATOM 1035 CG GLU A 67 -14.379 -0.920 0.065 1.00 0.33 C ATOM 1036 CD GLU A 67 -13.331 -1.873 -0.467 1.00 1.54 C ATOM 1037 OE1 GLU A 67 -13.536 -3.102 -0.356 1.00 1.70 O ATOM 1038 OE2 GLU A 67 -12.314 -1.405 -1.011 1.00 2.51 O1- ATOM 0 H GLU A 67 -15.682 -0.318 3.021 1.00 0.19 H new ATOM 0 HA GLU A 67 -13.742 -2.146 2.158 1.00 0.18 H new ATOM 0 HB2 GLU A 67 -14.717 0.556 1.538 1.00 0.19 H new ATOM 0 HB3 GLU A 67 -13.031 0.306 1.133 1.00 0.19 H new ATOM 0 HG2 GLU A 67 -15.297 -1.476 0.258 1.00 0.33 H new ATOM 0 HG3 GLU A 67 -14.609 -0.183 -0.704 1.00 0.33 H new ATOM 1045 N HIS A 68 -12.773 0.230 4.105 1.00 0.14 N ATOM 1046 CA HIS A 68 -11.735 0.724 4.987 1.00 0.13 C ATOM 1047 C HIS A 68 -10.929 -0.371 5.606 1.00 0.14 C ATOM 1048 O HIS A 68 -9.743 -0.277 5.673 1.00 0.13 O ATOM 1049 CB HIS A 68 -12.336 1.500 6.118 1.00 0.15 C ATOM 1050 CG HIS A 68 -11.302 2.260 6.838 1.00 0.15 C ATOM 1051 ND1 HIS A 68 -10.545 3.251 6.390 1.00 0.17 N flip ATOM 1052 CD2 HIS A 68 -10.885 2.004 8.116 1.00 0.14 C flip ATOM 1053 CE1 HIS A 68 -9.673 3.589 7.373 1.00 0.17 C flip ATOM 1054 NE2 HIS A 68 -9.893 2.820 8.401 1.00 0.15 N flip ATOM 0 H HIS A 68 -13.661 0.722 4.206 1.00 0.14 H new ATOM 0 HA HIS A 68 -11.091 1.343 4.362 1.00 0.13 H new ATOM 0 HB2 HIS A 68 -13.094 2.183 5.734 1.00 0.15 H new ATOM 0 HB3 HIS A 68 -12.838 0.819 6.805 1.00 0.15 H new ATOM 0 HD1 HIS A 68 -10.607 3.684 5.468 1.00 0.17 H new ATOM 0 HD2 HIS A 68 -11.300 1.259 8.778 1.00 0.14 H new ATOM 0 HE1 HIS A 68 -8.923 4.364 7.313 1.00 0.17 H new ATOM 1063 N THR A 69 -11.596 -1.360 6.104 1.00 0.15 N ATOM 1064 CA THR A 69 -10.940 -2.480 6.743 1.00 0.16 C ATOM 1065 C THR A 69 -9.955 -3.135 5.810 1.00 0.15 C ATOM 1066 O THR A 69 -8.771 -3.298 6.094 1.00 0.15 O ATOM 1067 CB THR A 69 -11.976 -3.525 7.068 1.00 0.19 C ATOM 1068 OG1 THR A 69 -12.898 -3.047 8.057 1.00 0.22 O ATOM 1069 CG2 THR A 69 -11.317 -4.810 7.505 1.00 0.21 C ATOM 0 H THR A 69 -12.614 -1.425 6.085 1.00 0.15 H new ATOM 0 HA THR A 69 -10.428 -2.108 7.631 1.00 0.16 H new ATOM 0 HB THR A 69 -12.547 -3.733 6.163 1.00 0.19 H new ATOM 0 HG1 THR A 69 -13.561 -3.743 8.249 1.00 0.22 H new ATOM 0 HG21 THR A 69 -12.082 -5.551 7.735 1.00 0.21 H new ATOM 0 HG22 THR A 69 -10.680 -5.183 6.703 1.00 0.21 H new ATOM 0 HG23 THR A 69 -10.712 -4.625 8.393 1.00 0.21 H new ATOM 1077 N LEU A 70 -10.505 -3.460 4.683 1.00 0.15 N ATOM 1078 CA LEU A 70 -9.869 -4.197 3.643 1.00 0.16 C ATOM 1079 C LEU A 70 -8.773 -3.359 3.117 1.00 0.13 C ATOM 1080 O LEU A 70 -7.639 -3.777 2.961 1.00 0.12 O ATOM 1081 CB LEU A 70 -10.961 -4.489 2.594 1.00 0.18 C ATOM 1082 CG LEU A 70 -10.542 -4.778 1.153 1.00 0.20 C ATOM 1083 CD1 LEU A 70 -10.361 -3.489 0.370 1.00 0.19 C ATOM 1084 CD2 LEU A 70 -9.295 -5.642 1.122 1.00 0.21 C ATOM 0 H LEU A 70 -11.465 -3.202 4.453 1.00 0.15 H new ATOM 0 HA LEU A 70 -9.434 -5.143 3.966 1.00 0.16 H new ATOM 0 HB2 LEU A 70 -11.537 -5.344 2.947 1.00 0.18 H new ATOM 0 HB3 LEU A 70 -11.637 -3.634 2.576 1.00 0.18 H new ATOM 0 HG LEU A 70 -11.340 -5.338 0.666 1.00 0.20 H new ATOM 0 HD11 LEU A 70 -10.063 -3.723 -0.652 1.00 0.19 H new ATOM 0 HD12 LEU A 70 -11.301 -2.937 0.357 1.00 0.19 H new ATOM 0 HD13 LEU A 70 -9.590 -2.881 0.843 1.00 0.19 H new ATOM 0 HD21 LEU A 70 -9.013 -5.837 0.087 1.00 0.21 H new ATOM 0 HD22 LEU A 70 -8.481 -5.124 1.629 1.00 0.21 H new ATOM 0 HD23 LEU A 70 -9.494 -6.587 1.628 1.00 0.21 H new ATOM 1096 N ALA A 71 -9.140 -2.149 2.956 1.00 0.11 N ATOM 1097 CA ALA A 71 -8.338 -1.179 2.330 1.00 0.09 C ATOM 1098 C ALA A 71 -7.321 -0.615 3.290 1.00 0.07 C ATOM 1099 O ALA A 71 -6.321 -0.092 2.874 1.00 0.06 O ATOM 1100 CB ALA A 71 -9.249 -0.122 1.790 1.00 0.10 C ATOM 0 H ALA A 71 -10.043 -1.794 3.269 1.00 0.11 H new ATOM 0 HA ALA A 71 -7.766 -1.621 1.514 1.00 0.09 H new ATOM 0 HB1 ALA A 71 -8.659 0.650 1.296 1.00 0.10 H new ATOM 0 HB2 ALA A 71 -9.938 -0.567 1.072 1.00 0.10 H new ATOM 0 HB3 ALA A 71 -9.815 0.323 2.608 1.00 0.10 H new ATOM 1106 N LYS A 72 -7.584 -0.721 4.574 1.00 0.08 N ATOM 1107 CA LYS A 72 -6.631 -0.384 5.578 1.00 0.09 C ATOM 1108 C LYS A 72 -5.654 -1.485 5.607 1.00 0.10 C ATOM 1109 O LYS A 72 -4.469 -1.293 5.801 1.00 0.10 O ATOM 1110 CB LYS A 72 -7.305 -0.285 6.913 1.00 0.11 C ATOM 1111 CG LYS A 72 -6.372 0.164 7.989 1.00 0.14 C ATOM 1112 CD LYS A 72 -7.089 1.059 8.960 1.00 0.17 C ATOM 1113 CE LYS A 72 -6.393 1.119 10.313 1.00 0.22 C ATOM 1114 NZ LYS A 72 -6.374 -0.201 10.996 1.00 1.35 N1+ ATOM 0 H LYS A 72 -8.478 -1.048 4.942 1.00 0.08 H new ATOM 0 HA LYS A 72 -6.157 0.574 5.363 1.00 0.09 H new ATOM 0 HB2 LYS A 72 -8.140 0.413 6.845 1.00 0.11 H new ATOM 0 HB3 LYS A 72 -7.722 -1.256 7.179 1.00 0.11 H new ATOM 0 HG2 LYS A 72 -5.966 -0.702 8.513 1.00 0.14 H new ATOM 0 HG3 LYS A 72 -5.528 0.695 7.550 1.00 0.14 H new ATOM 0 HD2 LYS A 72 -7.156 2.064 8.543 1.00 0.17 H new ATOM 0 HD3 LYS A 72 -8.110 0.701 9.095 1.00 0.17 H new ATOM 0 HE2 LYS A 72 -5.370 1.470 10.178 1.00 0.22 H new ATOM 0 HE3 LYS A 72 -6.899 1.847 10.947 1.00 0.22 H new ATOM 0 HZ1 LYS A 72 -6.246 -0.061 12.019 1.00 1.35 H new ATOM 0 HZ2 LYS A 72 -7.274 -0.694 10.824 1.00 1.35 H new ATOM 0 HZ3 LYS A 72 -5.589 -0.773 10.624 1.00 1.35 H new ATOM 1128 N SER A 73 -6.179 -2.659 5.370 1.00 0.10 N ATOM 1129 CA SER A 73 -5.339 -3.812 5.317 1.00 0.12 C ATOM 1130 C SER A 73 -4.566 -3.830 4.000 1.00 0.11 C ATOM 1131 O SER A 73 -3.559 -4.513 3.877 1.00 0.13 O ATOM 1132 CB SER A 73 -6.142 -5.101 5.506 1.00 0.16 C ATOM 1133 OG SER A 73 -6.891 -5.061 6.712 1.00 1.18 O ATOM 0 H SER A 73 -7.172 -2.834 5.213 1.00 0.10 H new ATOM 0 HA SER A 73 -4.627 -3.758 6.140 1.00 0.12 H new ATOM 0 HB2 SER A 73 -6.815 -5.242 4.660 1.00 0.16 H new ATOM 0 HB3 SER A 73 -5.466 -5.956 5.522 1.00 0.16 H new ATOM 0 HG SER A 73 -7.747 -4.613 6.551 1.00 1.18 H new ATOM 1139 N LYS A 74 -5.055 -3.077 3.014 1.00 0.09 N ATOM 1140 CA LYS A 74 -4.332 -2.856 1.788 1.00 0.08 C ATOM 1141 C LYS A 74 -3.357 -1.748 1.970 1.00 0.06 C ATOM 1142 O LYS A 74 -2.171 -1.877 1.707 1.00 0.05 O ATOM 1143 CB LYS A 74 -5.291 -2.471 0.709 1.00 0.08 C ATOM 1144 CG LYS A 74 -6.301 -3.532 0.457 1.00 0.10 C ATOM 1145 CD LYS A 74 -7.324 -3.035 -0.488 1.00 0.12 C ATOM 1146 CE LYS A 74 -7.039 -3.583 -1.838 1.00 0.22 C ATOM 1147 NZ LYS A 74 -7.479 -4.992 -1.997 1.00 1.02 N1+ ATOM 0 H LYS A 74 -5.961 -2.610 3.055 1.00 0.09 H new ATOM 0 HA LYS A 74 -3.806 -3.771 1.517 1.00 0.08 H new ATOM 0 HB2 LYS A 74 -5.798 -1.547 0.987 1.00 0.08 H new ATOM 0 HB3 LYS A 74 -4.741 -2.269 -0.210 1.00 0.08 H new ATOM 0 HG2 LYS A 74 -5.816 -4.419 0.049 1.00 0.10 H new ATOM 0 HG3 LYS A 74 -6.772 -3.829 1.394 1.00 0.10 H new ATOM 0 HD2 LYS A 74 -8.318 -3.338 -0.161 1.00 0.12 H new ATOM 0 HD3 LYS A 74 -7.315 -1.945 -0.514 1.00 0.12 H new ATOM 0 HE2 LYS A 74 -7.536 -2.966 -2.587 1.00 0.22 H new ATOM 0 HE3 LYS A 74 -5.968 -3.518 -2.032 1.00 0.22 H new ATOM 0 HZ1 LYS A 74 -6.986 -5.420 -2.807 1.00 1.02 H new ATOM 0 HZ2 LYS A 74 -7.254 -5.526 -1.133 1.00 1.02 H new ATOM 0 HZ3 LYS A 74 -8.505 -5.019 -2.163 1.00 1.02 H new ATOM 1161 N TYR A 75 -3.904 -0.656 2.422 1.00 0.05 N ATOM 1162 CA TYR A 75 -3.170 0.536 2.682 1.00 0.04 C ATOM 1163 C TYR A 75 -1.987 0.249 3.569 1.00 0.05 C ATOM 1164 O TYR A 75 -0.867 0.539 3.210 1.00 0.05 O ATOM 1165 CB TYR A 75 -4.057 1.552 3.380 1.00 0.05 C ATOM 1166 CG TYR A 75 -3.226 2.571 4.111 1.00 0.05 C ATOM 1167 CD1 TYR A 75 -3.021 2.470 5.475 1.00 0.09 C ATOM 1168 CD2 TYR A 75 -2.586 3.587 3.417 1.00 0.07 C ATOM 1169 CE1 TYR A 75 -2.197 3.363 6.132 1.00 0.15 C ATOM 1170 CE2 TYR A 75 -1.770 4.490 4.058 1.00 0.13 C ATOM 1171 CZ TYR A 75 -1.574 4.374 5.420 1.00 0.08 C ATOM 1172 OH TYR A 75 -0.743 5.258 6.072 1.00 0.25 O ATOM 0 H TYR A 75 -4.901 -0.574 2.623 1.00 0.05 H new ATOM 0 HA TYR A 75 -2.824 0.932 1.727 1.00 0.04 H new ATOM 0 HB2 TYR A 75 -4.692 2.051 2.648 1.00 0.05 H new ATOM 0 HB3 TYR A 75 -4.718 1.044 4.082 1.00 0.05 H new ATOM 0 HD1 TYR A 75 -3.510 1.685 6.032 1.00 0.09 H new ATOM 0 HD2 TYR A 75 -2.731 3.671 2.350 1.00 0.07 H new ATOM 0 HE1 TYR A 75 -2.039 3.273 7.197 1.00 0.15 H new ATOM 0 HE2 TYR A 75 -1.288 5.281 3.502 1.00 0.13 H new ATOM 0 HH TYR A 75 -0.385 5.905 5.429 1.00 0.25 H new ATOM 1182 N ASP A 76 -2.263 -0.343 4.721 1.00 0.06 N ATOM 1183 CA ASP A 76 -1.267 -0.507 5.760 1.00 0.08 C ATOM 1184 C ASP A 76 -0.189 -1.393 5.223 1.00 0.09 C ATOM 1185 O ASP A 76 0.994 -1.230 5.484 1.00 0.13 O ATOM 1186 CB ASP A 76 -1.851 -1.193 6.985 1.00 0.13 C ATOM 1187 CG ASP A 76 -1.301 -0.639 8.283 1.00 0.39 C ATOM 1188 OD1 ASP A 76 -1.986 0.184 8.927 1.00 0.56 O ATOM 1189 OD2 ASP A 76 -0.177 -1.027 8.671 1.00 0.65 O1- ATOM 0 H ASP A 76 -3.180 -0.721 4.958 1.00 0.06 H new ATOM 0 HA ASP A 76 -0.896 0.477 6.046 1.00 0.08 H new ATOM 0 HB2 ASP A 76 -2.935 -1.080 6.977 1.00 0.13 H new ATOM 0 HB3 ASP A 76 -1.641 -2.261 6.933 1.00 0.13 H new ATOM 1194 N SER A 77 -0.667 -2.320 4.434 1.00 0.07 N ATOM 1195 CA SER A 77 0.131 -3.320 3.789 1.00 0.07 C ATOM 1196 C SER A 77 1.091 -2.631 2.852 1.00 0.06 C ATOM 1197 O SER A 77 2.311 -2.724 2.979 1.00 0.06 O ATOM 1198 CB SER A 77 -0.834 -4.217 3.014 1.00 0.08 C ATOM 1199 OG SER A 77 -0.185 -5.188 2.224 1.00 0.10 O ATOM 0 H SER A 77 -1.661 -2.399 4.218 1.00 0.07 H new ATOM 0 HA SER A 77 0.708 -3.914 4.498 1.00 0.07 H new ATOM 0 HB2 SER A 77 -1.498 -4.718 3.719 1.00 0.08 H new ATOM 0 HB3 SER A 77 -1.459 -3.596 2.372 1.00 0.08 H new ATOM 0 HG SER A 77 0.786 -5.083 2.309 1.00 0.10 H new ATOM 1205 N LEU A 78 0.493 -1.858 1.985 1.00 0.04 N ATOM 1206 CA LEU A 78 1.160 -1.170 0.925 1.00 0.04 C ATOM 1207 C LEU A 78 2.086 -0.119 1.517 1.00 0.04 C ATOM 1208 O LEU A 78 3.210 0.096 1.070 1.00 0.04 O ATOM 1209 CB LEU A 78 0.043 -0.560 0.098 1.00 0.03 C ATOM 1210 CG LEU A 78 0.432 0.108 -1.198 1.00 0.03 C ATOM 1211 CD1 LEU A 78 0.485 1.587 -0.958 1.00 0.03 C ATOM 1212 CD2 LEU A 78 1.766 -0.408 -1.689 1.00 0.04 C ATOM 0 H LEU A 78 -0.512 -1.687 2.003 1.00 0.04 H new ATOM 0 HA LEU A 78 1.786 -1.814 0.307 1.00 0.04 H new ATOM 0 HB2 LEU A 78 -0.677 -1.346 -0.130 1.00 0.03 H new ATOM 0 HB3 LEU A 78 -0.472 0.175 0.716 1.00 0.03 H new ATOM 0 HG LEU A 78 -0.303 -0.118 -1.971 1.00 0.03 H new ATOM 0 HD11 LEU A 78 0.765 2.096 -1.881 1.00 0.03 H new ATOM 0 HD12 LEU A 78 -0.494 1.938 -0.632 1.00 0.03 H new ATOM 0 HD13 LEU A 78 1.223 1.804 -0.186 1.00 0.03 H new ATOM 0 HD21 LEU A 78 2.026 0.088 -2.624 1.00 0.04 H new ATOM 0 HD22 LEU A 78 2.533 -0.201 -0.943 1.00 0.04 H new ATOM 0 HD23 LEU A 78 1.702 -1.484 -1.854 1.00 0.04 H new ATOM 1224 N ALA A 79 1.590 0.472 2.575 1.00 0.04 N ATOM 1225 CA ALA A 79 2.275 1.496 3.322 1.00 0.04 C ATOM 1226 C ALA A 79 3.481 0.925 3.986 1.00 0.05 C ATOM 1227 O ALA A 79 4.498 1.577 4.104 1.00 0.07 O ATOM 1228 CB ALA A 79 1.316 2.086 4.350 1.00 0.05 C ATOM 0 H ALA A 79 0.669 0.246 2.952 1.00 0.04 H new ATOM 0 HA ALA A 79 2.605 2.287 2.649 1.00 0.04 H new ATOM 0 HB1 ALA A 79 1.826 2.862 4.920 1.00 0.05 H new ATOM 0 HB2 ALA A 79 0.455 2.518 3.839 1.00 0.05 H new ATOM 0 HB3 ALA A 79 0.980 1.300 5.027 1.00 0.05 H new ATOM 1234 N THR A 80 3.372 -0.305 4.376 1.00 0.05 N ATOM 1235 CA THR A 80 4.458 -0.989 5.005 1.00 0.05 C ATOM 1236 C THR A 80 5.492 -1.400 3.978 1.00 0.05 C ATOM 1237 O THR A 80 6.679 -1.340 4.237 1.00 0.05 O ATOM 1238 CB THR A 80 3.945 -2.227 5.705 1.00 0.06 C ATOM 1239 OG1 THR A 80 3.071 -1.863 6.782 1.00 0.07 O ATOM 1240 CG2 THR A 80 5.097 -3.060 6.229 1.00 0.07 C ATOM 0 H THR A 80 2.526 -0.865 4.267 1.00 0.05 H new ATOM 0 HA THR A 80 4.917 -0.314 5.728 1.00 0.05 H new ATOM 0 HB THR A 80 3.387 -2.823 4.983 1.00 0.06 H new ATOM 0 HG1 THR A 80 2.355 -1.286 6.442 1.00 0.07 H new ATOM 0 HG21 THR A 80 4.707 -3.946 6.729 1.00 0.07 H new ATOM 0 HG22 THR A 80 5.734 -3.363 5.398 1.00 0.07 H new ATOM 0 HG23 THR A 80 5.680 -2.471 6.937 1.00 0.07 H new ATOM 1248 N GLN A 81 5.030 -1.800 2.806 1.00 0.05 N ATOM 1249 CA GLN A 81 5.869 -2.260 1.771 1.00 0.05 C ATOM 1250 C GLN A 81 6.687 -1.139 1.277 1.00 0.05 C ATOM 1251 O GLN A 81 7.875 -1.288 1.025 1.00 0.05 O ATOM 1252 CB GLN A 81 4.988 -2.830 0.693 1.00 0.05 C ATOM 1253 CG GLN A 81 4.345 -4.074 1.212 1.00 0.05 C ATOM 1254 CD GLN A 81 3.071 -4.455 0.552 1.00 0.07 C ATOM 1255 OE1 GLN A 81 2.213 -4.988 1.372 1.00 0.09 O flip ATOM 1256 NE2 GLN A 81 2.856 -4.248 -0.634 1.00 0.07 N flip ATOM 0 H GLN A 81 4.039 -1.805 2.566 1.00 0.05 H new ATOM 0 HA GLN A 81 6.553 -3.035 2.118 1.00 0.05 H new ATOM 0 HB2 GLN A 81 4.228 -2.104 0.402 1.00 0.05 H new ATOM 0 HB3 GLN A 81 5.575 -3.051 -0.198 1.00 0.05 H new ATOM 0 HG2 GLN A 81 5.050 -4.898 1.106 1.00 0.05 H new ATOM 0 HG3 GLN A 81 4.159 -3.949 2.279 1.00 0.05 H new ATOM 0 HE21 GLN A 81 3.578 -3.825 -1.217 1.00 0.07 H new ATOM 0 HE22 GLN A 81 1.954 -4.498 -1.040 1.00 0.07 H new ATOM 1265 N ILE A 82 6.065 0.005 1.181 1.00 0.04 N ATOM 1266 CA ILE A 82 6.816 1.142 0.814 1.00 0.04 C ATOM 1267 C ILE A 82 7.638 1.608 2.008 1.00 0.05 C ATOM 1268 O ILE A 82 8.809 1.854 1.857 1.00 0.05 O ATOM 1269 CB ILE A 82 5.986 2.320 0.240 1.00 0.05 C ATOM 1270 CG1 ILE A 82 5.252 3.087 1.301 1.00 0.05 C ATOM 1271 CG2 ILE A 82 4.988 1.888 -0.804 1.00 0.05 C ATOM 1272 CD1 ILE A 82 6.003 4.313 1.722 1.00 0.06 C ATOM 0 H ILE A 82 5.071 0.159 1.349 1.00 0.04 H new ATOM 0 HA ILE A 82 7.459 0.825 -0.008 1.00 0.04 H new ATOM 0 HB ILE A 82 6.730 2.967 -0.225 1.00 0.05 H new ATOM 0 HG12 ILE A 82 4.269 3.373 0.928 1.00 0.05 H new ATOM 0 HG13 ILE A 82 5.090 2.445 2.167 1.00 0.05 H new ATOM 0 HG21 ILE A 82 4.440 2.758 -1.165 1.00 0.05 H new ATOM 0 HG22 ILE A 82 5.512 1.418 -1.636 1.00 0.05 H new ATOM 0 HG23 ILE A 82 4.289 1.175 -0.366 1.00 0.05 H new ATOM 0 HD11 ILE A 82 5.438 4.840 2.491 1.00 0.06 H new ATOM 0 HD12 ILE A 82 6.976 4.025 2.120 1.00 0.06 H new ATOM 0 HD13 ILE A 82 6.142 4.968 0.862 1.00 0.06 H new ATOM 1284 N LYS A 83 7.022 1.715 3.197 1.00 0.05 N ATOM 1285 CA LYS A 83 7.733 2.139 4.411 1.00 0.05 C ATOM 1286 C LYS A 83 8.949 1.294 4.681 1.00 0.05 C ATOM 1287 O LYS A 83 9.925 1.758 5.239 1.00 0.06 O ATOM 1288 CB LYS A 83 6.812 2.078 5.618 1.00 0.06 C ATOM 1289 CG LYS A 83 6.483 3.446 6.160 1.00 0.10 C ATOM 1290 CD LYS A 83 5.733 4.232 5.119 1.00 0.12 C ATOM 1291 CE LYS A 83 5.810 5.713 5.372 1.00 0.20 C ATOM 1292 NZ LYS A 83 5.180 6.119 6.658 1.00 0.95 N1+ ATOM 0 H LYS A 83 6.033 1.513 3.342 1.00 0.05 H new ATOM 0 HA LYS A 83 8.058 3.165 4.241 1.00 0.05 H new ATOM 0 HB2 LYS A 83 5.889 1.568 5.342 1.00 0.06 H new ATOM 0 HB3 LYS A 83 7.283 1.484 6.401 1.00 0.06 H new ATOM 0 HG2 LYS A 83 5.882 3.355 7.065 1.00 0.10 H new ATOM 0 HG3 LYS A 83 7.399 3.969 6.436 1.00 0.10 H new ATOM 0 HD2 LYS A 83 6.141 4.010 4.133 1.00 0.12 H new ATOM 0 HD3 LYS A 83 4.689 3.919 5.110 1.00 0.12 H new ATOM 0 HE2 LYS A 83 6.855 6.022 5.373 1.00 0.20 H new ATOM 0 HE3 LYS A 83 5.323 6.241 4.553 1.00 0.20 H new ATOM 0 HZ1 LYS A 83 5.264 7.149 6.776 1.00 0.95 H new ATOM 0 HZ2 LYS A 83 4.175 5.853 6.651 1.00 0.95 H new ATOM 0 HZ3 LYS A 83 5.660 5.640 7.446 1.00 0.95 H new ATOM 1306 N ALA A 84 8.854 0.051 4.311 1.00 0.05 N ATOM 1307 CA ALA A 84 9.950 -0.864 4.360 1.00 0.05 C ATOM 1308 C ALA A 84 11.007 -0.441 3.420 1.00 0.04 C ATOM 1309 O ALA A 84 12.183 -0.374 3.758 1.00 0.05 O ATOM 1310 CB ALA A 84 9.442 -2.175 3.909 1.00 0.05 C ATOM 0 H ALA A 84 7.990 -0.362 3.959 1.00 0.05 H new ATOM 0 HA ALA A 84 10.359 -0.904 5.370 1.00 0.05 H new ATOM 0 HB1 ALA A 84 10.250 -2.906 3.931 1.00 0.05 H new ATOM 0 HB2 ALA A 84 8.639 -2.501 4.570 1.00 0.05 H new ATOM 0 HB3 ALA A 84 9.061 -2.087 2.892 1.00 0.05 H new ATOM 1316 N ILE A 85 10.563 -0.168 2.222 1.00 0.04 N ATOM 1317 CA ILE A 85 11.431 0.270 1.206 1.00 0.04 C ATOM 1318 C ILE A 85 12.092 1.516 1.671 1.00 0.04 C ATOM 1319 O ILE A 85 13.298 1.643 1.627 1.00 0.05 O ATOM 1320 CB ILE A 85 10.667 0.521 -0.092 1.00 0.04 C ATOM 1321 CG1 ILE A 85 10.254 -0.814 -0.670 1.00 0.04 C ATOM 1322 CG2 ILE A 85 11.494 1.348 -1.053 1.00 0.04 C ATOM 1323 CD1 ILE A 85 9.301 -0.719 -1.826 1.00 0.04 C ATOM 0 H ILE A 85 9.586 -0.249 1.941 1.00 0.04 H new ATOM 0 HA ILE A 85 12.177 -0.498 1.000 1.00 0.04 H new ATOM 0 HB ILE A 85 9.767 1.104 0.102 1.00 0.04 H new ATOM 0 HG12 ILE A 85 11.147 -1.348 -0.994 1.00 0.04 H new ATOM 0 HG13 ILE A 85 9.793 -1.411 0.117 1.00 0.04 H new ATOM 0 HG21 ILE A 85 10.929 1.514 -1.970 1.00 0.04 H new ATOM 0 HG22 ILE A 85 11.732 2.308 -0.595 1.00 0.04 H new ATOM 0 HG23 ILE A 85 12.418 0.819 -1.287 1.00 0.04 H new ATOM 0 HD11 ILE A 85 9.057 -1.721 -2.180 1.00 0.04 H new ATOM 0 HD12 ILE A 85 8.389 -0.215 -1.505 1.00 0.04 H new ATOM 0 HD13 ILE A 85 9.764 -0.152 -2.634 1.00 0.04 H new ATOM 1335 N GLN A 86 11.272 2.380 2.214 1.00 0.04 N ATOM 1336 CA GLN A 86 11.704 3.620 2.725 1.00 0.05 C ATOM 1337 C GLN A 86 12.706 3.367 3.782 1.00 0.05 C ATOM 1338 O GLN A 86 13.769 3.892 3.732 1.00 0.07 O ATOM 1339 CB GLN A 86 10.547 4.365 3.331 1.00 0.06 C ATOM 1340 CG GLN A 86 9.411 4.526 2.371 1.00 0.06 C ATOM 1341 CD GLN A 86 9.004 5.953 2.170 1.00 0.07 C ATOM 1342 OE1 GLN A 86 9.602 6.572 1.187 1.00 0.09 O flip ATOM 1343 NE2 GLN A 86 8.163 6.491 2.889 1.00 0.08 N flip ATOM 0 H GLN A 86 10.269 2.221 2.307 1.00 0.04 H new ATOM 0 HA GLN A 86 12.130 4.215 1.917 1.00 0.05 H new ATOM 0 HB2 GLN A 86 10.199 3.833 4.217 1.00 0.06 H new ATOM 0 HB3 GLN A 86 10.883 5.348 3.661 1.00 0.06 H new ATOM 0 HG2 GLN A 86 9.693 4.097 1.410 1.00 0.06 H new ATOM 0 HG3 GLN A 86 8.554 3.959 2.734 1.00 0.06 H new ATOM 0 HE21 GLN A 86 7.725 5.963 3.644 1.00 0.08 H new ATOM 0 HE22 GLN A 86 7.904 7.465 2.730 1.00 0.08 H new ATOM 1352 N ASP A 87 12.337 2.497 4.699 1.00 0.05 N ATOM 1353 CA ASP A 87 13.167 2.164 5.846 1.00 0.06 C ATOM 1354 C ASP A 87 14.553 1.843 5.403 1.00 0.06 C ATOM 1355 O ASP A 87 15.517 2.453 5.830 1.00 0.08 O ATOM 1356 CB ASP A 87 12.644 0.933 6.577 1.00 0.08 C ATOM 1357 CG ASP A 87 12.594 1.136 8.078 1.00 0.20 C ATOM 1358 OD1 ASP A 87 11.488 1.341 8.620 1.00 0.40 O ATOM 1359 OD2 ASP A 87 13.660 1.106 8.724 1.00 0.39 O1- ATOM 0 H ASP A 87 11.449 1.996 4.673 1.00 0.05 H new ATOM 0 HA ASP A 87 13.149 3.030 6.507 1.00 0.06 H new ATOM 0 HB2 ASP A 87 11.646 0.692 6.211 1.00 0.08 H new ATOM 0 HB3 ASP A 87 13.282 0.079 6.349 1.00 0.08 H new ATOM 1364 N VAL A 88 14.644 0.891 4.525 1.00 0.04 N ATOM 1365 CA VAL A 88 15.924 0.398 4.134 1.00 0.04 C ATOM 1366 C VAL A 88 16.596 1.383 3.166 1.00 0.04 C ATOM 1367 O VAL A 88 17.776 1.655 3.300 1.00 0.05 O ATOM 1368 CB VAL A 88 15.822 -1.022 3.563 1.00 0.04 C ATOM 1369 CG1 VAL A 88 14.768 -1.823 4.307 1.00 0.04 C ATOM 1370 CG2 VAL A 88 15.524 -0.991 2.100 1.00 0.04 C ATOM 0 H VAL A 88 13.849 0.443 4.069 1.00 0.04 H new ATOM 0 HA VAL A 88 16.561 0.324 5.015 1.00 0.04 H new ATOM 0 HB VAL A 88 16.787 -1.511 3.700 1.00 0.04 H new ATOM 0 HG11 VAL A 88 14.711 -2.827 3.887 1.00 0.04 H new ATOM 0 HG12 VAL A 88 15.036 -1.885 5.362 1.00 0.04 H new ATOM 0 HG13 VAL A 88 13.800 -1.332 4.207 1.00 0.04 H new ATOM 0 HG21 VAL A 88 15.457 -2.011 1.721 1.00 0.04 H new ATOM 0 HG22 VAL A 88 14.577 -0.479 1.932 1.00 0.04 H new ATOM 0 HG23 VAL A 88 16.321 -0.461 1.578 1.00 0.04 H new ATOM 1380 N ASN A 89 15.815 1.971 2.243 1.00 0.05 N ATOM 1381 CA ASN A 89 16.274 3.050 1.366 1.00 0.06 C ATOM 1382 C ASN A 89 16.770 4.207 2.186 1.00 0.07 C ATOM 1383 O ASN A 89 17.658 4.959 1.787 1.00 0.09 O ATOM 1384 CB ASN A 89 15.098 3.540 0.538 1.00 0.06 C ATOM 1385 CG ASN A 89 14.744 2.618 -0.593 1.00 0.06 C ATOM 1386 OD1 ASN A 89 15.206 1.488 -0.653 1.00 0.05 O ATOM 1387 ND2 ASN A 89 13.873 3.082 -1.463 1.00 0.08 N ATOM 0 H ASN A 89 14.842 1.706 2.088 1.00 0.05 H new ATOM 0 HA ASN A 89 17.076 2.673 0.731 1.00 0.06 H new ATOM 0 HB2 ASN A 89 14.230 3.658 1.187 1.00 0.06 H new ATOM 0 HB3 ASN A 89 15.332 4.525 0.135 1.00 0.06 H new ATOM 0 HD21 ASN A 89 13.554 2.491 -2.230 1.00 0.08 H new ATOM 0 HD22 ASN A 89 13.516 4.033 -1.370 1.00 0.08 H new ATOM 1394 N ALA A 90 16.162 4.321 3.340 1.00 0.07 N ATOM 1395 CA ALA A 90 16.413 5.401 4.265 1.00 0.08 C ATOM 1396 C ALA A 90 17.761 5.223 4.900 1.00 0.09 C ATOM 1397 O ALA A 90 18.317 6.134 5.504 1.00 0.12 O ATOM 1398 CB ALA A 90 15.327 5.419 5.316 1.00 0.09 C ATOM 0 H ALA A 90 15.465 3.654 3.671 1.00 0.07 H new ATOM 0 HA ALA A 90 16.406 6.352 3.733 1.00 0.08 H new ATOM 0 HB1 ALA A 90 15.512 6.233 6.017 1.00 0.09 H new ATOM 0 HB2 ALA A 90 14.359 5.566 4.837 1.00 0.09 H new ATOM 0 HB3 ALA A 90 15.325 4.471 5.854 1.00 0.09 H new ATOM 1404 N GLN A 91 18.269 4.021 4.748 1.00 0.07 N ATOM 1405 CA GLN A 91 19.542 3.651 5.287 1.00 0.08 C ATOM 1406 C GLN A 91 20.625 3.984 4.298 1.00 0.08 C ATOM 1407 O GLN A 91 21.769 4.114 4.661 1.00 0.10 O ATOM 1408 CB GLN A 91 19.544 2.171 5.639 1.00 0.07 C ATOM 1409 CG GLN A 91 18.456 1.758 6.615 1.00 0.08 C ATOM 1410 CD GLN A 91 18.158 2.786 7.690 1.00 0.11 C ATOM 1411 OE1 GLN A 91 18.809 2.866 8.719 1.00 0.25 O ATOM 1412 NE2 GLN A 91 17.134 3.546 7.464 1.00 0.14 N ATOM 0 H GLN A 91 17.799 3.271 4.241 1.00 0.07 H new ATOM 0 HA GLN A 91 19.734 4.212 6.201 1.00 0.08 H new ATOM 0 HB2 GLN A 91 19.432 1.592 4.723 1.00 0.07 H new ATOM 0 HB3 GLN A 91 20.514 1.912 6.064 1.00 0.07 H new ATOM 0 HG2 GLN A 91 17.541 1.557 6.057 1.00 0.08 H new ATOM 0 HG3 GLN A 91 18.749 0.824 7.094 1.00 0.08 H new ATOM 0 HE21 GLN A 91 16.612 3.453 6.593 1.00 0.14 H new ATOM 0 HE22 GLN A 91 16.850 4.238 8.157 1.00 0.14 H new ATOM 1421 N PHE A 92 20.250 4.148 3.054 1.00 0.08 N ATOM 1422 CA PHE A 92 21.201 4.542 2.024 1.00 0.09 C ATOM 1423 C PHE A 92 21.155 6.017 1.767 1.00 0.11 C ATOM 1424 O PHE A 92 20.172 6.699 2.058 1.00 0.12 O ATOM 1425 CB PHE A 92 20.948 3.818 0.704 1.00 0.09 C ATOM 1426 CG PHE A 92 20.843 2.353 0.840 1.00 0.07 C ATOM 1427 CD1 PHE A 92 21.914 1.536 0.567 1.00 0.07 C ATOM 1428 CD2 PHE A 92 19.671 1.798 1.266 1.00 0.06 C ATOM 1429 CE1 PHE A 92 21.810 0.187 0.727 1.00 0.08 C ATOM 1430 CE2 PHE A 92 19.555 0.454 1.424 1.00 0.06 C ATOM 1431 CZ PHE A 92 20.627 -0.356 1.158 1.00 0.06 C ATOM 0 H PHE A 92 19.295 4.017 2.722 1.00 0.08 H new ATOM 0 HA PHE A 92 22.184 4.264 2.405 1.00 0.09 H new ATOM 0 HB2 PHE A 92 20.028 4.199 0.262 1.00 0.09 H new ATOM 0 HB3 PHE A 92 21.756 4.052 0.011 1.00 0.09 H new ATOM 0 HD1 PHE A 92 22.843 1.966 0.224 1.00 0.07 H new ATOM 0 HD2 PHE A 92 18.826 2.435 1.480 1.00 0.06 H new ATOM 0 HE1 PHE A 92 22.655 -0.451 0.515 1.00 0.08 H new ATOM 0 HE2 PHE A 92 18.621 0.026 1.758 1.00 0.06 H new ATOM 0 HZ PHE A 92 20.540 -1.425 1.288 1.00 0.06 H new ATOM 1441 N GLU A 93 22.254 6.487 1.209 1.00 0.12 N ATOM 1442 CA GLU A 93 22.386 7.853 0.800 1.00 0.14 C ATOM 1443 C GLU A 93 21.356 8.150 -0.280 1.00 0.14 C ATOM 1444 O GLU A 93 20.934 9.290 -0.477 1.00 0.16 O ATOM 1445 CB GLU A 93 23.793 8.107 0.285 1.00 0.16 C ATOM 1446 CG GLU A 93 24.878 7.734 1.281 1.00 0.17 C ATOM 1447 CD GLU A 93 26.157 8.521 1.072 1.00 0.22 C ATOM 1448 OE1 GLU A 93 26.433 9.440 1.871 1.00 0.45 O ATOM 1449 OE2 GLU A 93 26.892 8.230 0.108 1.00 0.37 O1- ATOM 0 H GLU A 93 23.082 5.919 1.030 1.00 0.12 H new ATOM 0 HA GLU A 93 22.211 8.512 1.650 1.00 0.14 H new ATOM 0 HB2 GLU A 93 23.943 7.540 -0.634 1.00 0.16 H new ATOM 0 HB3 GLU A 93 23.893 9.162 0.029 1.00 0.16 H new ATOM 0 HG2 GLU A 93 24.511 7.906 2.293 1.00 0.17 H new ATOM 0 HG3 GLU A 93 25.093 6.669 1.196 1.00 0.17 H new ATOM 1456 N LYS A 94 20.964 7.087 -0.969 1.00 0.13 N ATOM 1457 CA LYS A 94 19.865 7.115 -1.911 1.00 0.14 C ATOM 1458 C LYS A 94 19.158 5.785 -1.890 1.00 0.12 C ATOM 1459 O LYS A 94 19.783 4.743 -1.720 1.00 0.12 O ATOM 1460 CB LYS A 94 20.285 7.430 -3.343 1.00 0.21 C ATOM 1461 CG LYS A 94 21.467 6.623 -3.854 1.00 0.75 C ATOM 1462 CD LYS A 94 21.447 6.536 -5.372 1.00 1.25 C ATOM 1463 CE LYS A 94 22.618 5.733 -5.909 1.00 2.08 C ATOM 1464 NZ LYS A 94 22.445 5.400 -7.346 1.00 2.94 N1+ ATOM 0 H LYS A 94 21.408 6.173 -0.885 1.00 0.13 H new ATOM 0 HA LYS A 94 19.208 7.924 -1.592 1.00 0.14 H new ATOM 0 HB2 LYS A 94 19.434 7.258 -4.002 1.00 0.21 H new ATOM 0 HB3 LYS A 94 20.531 8.490 -3.410 1.00 0.21 H new ATOM 0 HG2 LYS A 94 22.398 7.085 -3.524 1.00 0.75 H new ATOM 0 HG3 LYS A 94 21.440 5.620 -3.428 1.00 0.75 H new ATOM 0 HD2 LYS A 94 20.513 6.077 -5.697 1.00 1.25 H new ATOM 0 HD3 LYS A 94 21.472 7.541 -5.793 1.00 1.25 H new ATOM 0 HE2 LYS A 94 23.539 6.300 -5.776 1.00 2.08 H new ATOM 0 HE3 LYS A 94 22.723 4.814 -5.333 1.00 2.08 H new ATOM 0 HZ1 LYS A 94 23.345 5.051 -7.732 1.00 2.94 H new ATOM 0 HZ2 LYS A 94 21.716 4.665 -7.447 1.00 2.94 H new ATOM 0 HZ3 LYS A 94 22.152 6.251 -7.867 1.00 2.94 H new ATOM 1478 N PRO A 95 17.848 5.831 -2.069 1.00 0.11 N ATOM 1479 CA PRO A 95 16.966 4.676 -1.994 1.00 0.09 C ATOM 1480 C PRO A 95 17.482 3.503 -2.749 1.00 0.08 C ATOM 1481 O PRO A 95 17.940 3.646 -3.886 1.00 0.10 O ATOM 1482 CB PRO A 95 15.699 5.174 -2.663 1.00 0.11 C ATOM 1483 CG PRO A 95 15.686 6.618 -2.372 1.00 0.13 C ATOM 1484 CD PRO A 95 17.122 7.044 -2.435 1.00 0.14 C ATOM 0 HA PRO A 95 16.845 4.333 -0.966 1.00 0.09 H new ATOM 0 HB2 PRO A 95 15.713 4.983 -3.736 1.00 0.11 H new ATOM 0 HB3 PRO A 95 14.815 4.678 -2.262 1.00 0.11 H new ATOM 0 HG2 PRO A 95 15.082 7.161 -3.099 1.00 0.13 H new ATOM 0 HG3 PRO A 95 15.259 6.818 -1.389 1.00 0.13 H new ATOM 0 HD2 PRO A 95 17.395 7.391 -3.431 1.00 0.14 H new ATOM 0 HD3 PRO A 95 17.330 7.861 -1.744 1.00 0.14 H new ATOM 1492 N ALA A 96 17.393 2.329 -2.159 1.00 0.06 N ATOM 1493 CA ALA A 96 17.753 1.203 -2.926 1.00 0.06 C ATOM 1494 C ALA A 96 16.709 0.127 -2.846 1.00 0.05 C ATOM 1495 O ALA A 96 16.992 -1.027 -2.562 1.00 0.05 O ATOM 1496 CB ALA A 96 19.047 0.684 -2.362 1.00 0.05 C ATOM 0 H ALA A 96 17.089 2.153 -1.201 1.00 0.06 H new ATOM 0 HA ALA A 96 17.850 1.486 -3.974 1.00 0.06 H new ATOM 0 HB1 ALA A 96 19.365 -0.192 -2.928 1.00 0.05 H new ATOM 0 HB2 ALA A 96 19.811 1.458 -2.432 1.00 0.05 H new ATOM 0 HB3 ALA A 96 18.904 0.409 -1.317 1.00 0.05 H new ATOM 1502 N ILE A 97 15.512 0.536 -3.156 1.00 0.06 N ATOM 1503 CA ILE A 97 14.482 -0.246 -3.757 1.00 0.07 C ATOM 1504 C ILE A 97 13.715 0.712 -4.578 1.00 0.08 C ATOM 1505 O ILE A 97 12.902 1.435 -4.037 1.00 0.10 O ATOM 1506 CB ILE A 97 13.556 -0.893 -2.756 1.00 0.07 C ATOM 1507 CG1 ILE A 97 14.228 -2.077 -2.133 1.00 0.06 C ATOM 1508 CG2 ILE A 97 12.218 -1.271 -3.377 1.00 0.08 C ATOM 1509 CD1 ILE A 97 14.728 -1.773 -0.762 1.00 0.05 C ATOM 0 H ILE A 97 15.214 1.496 -2.980 1.00 0.06 H new ATOM 0 HA ILE A 97 14.921 -1.068 -4.322 1.00 0.07 H new ATOM 0 HB ILE A 97 13.337 -0.165 -1.975 1.00 0.07 H new ATOM 0 HG12 ILE A 97 13.527 -2.910 -2.088 1.00 0.06 H new ATOM 0 HG13 ILE A 97 15.060 -2.395 -2.761 1.00 0.06 H new ATOM 0 HG21 ILE A 97 11.584 -1.733 -2.621 1.00 0.08 H new ATOM 0 HG22 ILE A 97 11.730 -0.376 -3.762 1.00 0.08 H new ATOM 0 HG23 ILE A 97 12.382 -1.975 -4.193 1.00 0.08 H new ATOM 0 HD11 ILE A 97 15.209 -2.658 -0.345 1.00 0.05 H new ATOM 0 HD12 ILE A 97 15.449 -0.957 -0.810 1.00 0.05 H new ATOM 0 HD13 ILE A 97 13.892 -1.481 -0.126 1.00 0.05 H new ATOM 1521 N VAL A 98 13.973 0.782 -5.817 1.00 0.09 N ATOM 1522 CA VAL A 98 13.293 1.753 -6.622 1.00 0.10 C ATOM 1523 C VAL A 98 12.766 1.085 -7.857 1.00 0.10 C ATOM 1524 O VAL A 98 13.531 0.560 -8.666 1.00 0.14 O ATOM 1525 CB VAL A 98 14.193 2.955 -6.947 1.00 0.10 C ATOM 1526 CG1 VAL A 98 14.505 3.715 -5.657 1.00 0.10 C ATOM 1527 CG2 VAL A 98 15.465 2.506 -7.639 1.00 0.11 C ATOM 0 H VAL A 98 14.642 0.192 -6.312 1.00 0.09 H new ATOM 0 HA VAL A 98 12.451 2.158 -6.060 1.00 0.10 H new ATOM 0 HB VAL A 98 13.669 3.621 -7.633 1.00 0.10 H new ATOM 0 HG11 VAL A 98 15.144 4.569 -5.883 1.00 0.10 H new ATOM 0 HG12 VAL A 98 13.576 4.066 -5.208 1.00 0.10 H new ATOM 0 HG13 VAL A 98 15.018 3.053 -4.960 1.00 0.10 H new ATOM 0 HG21 VAL A 98 16.086 3.375 -7.859 1.00 0.11 H new ATOM 0 HG22 VAL A 98 16.012 1.824 -6.988 1.00 0.11 H new ATOM 0 HG23 VAL A 98 15.213 1.996 -8.569 1.00 0.11 H new ATOM 1537 N ASP A 99 11.448 1.057 -7.942 1.00 0.09 N ATOM 1538 CA ASP A 99 10.746 0.299 -8.987 1.00 0.11 C ATOM 1539 C ASP A 99 10.763 -1.189 -8.634 1.00 0.09 C ATOM 1540 O ASP A 99 10.922 -2.058 -9.490 1.00 0.11 O ATOM 1541 CB ASP A 99 11.378 0.550 -10.366 1.00 0.14 C ATOM 1542 CG ASP A 99 10.707 -0.181 -11.517 1.00 0.31 C ATOM 1543 OD1 ASP A 99 11.425 -0.862 -12.284 1.00 0.53 O ATOM 1544 OD2 ASP A 99 9.475 -0.078 -11.672 1.00 0.52 O1- ATOM 0 H ASP A 99 10.830 1.551 -7.299 1.00 0.09 H new ATOM 0 HA ASP A 99 9.711 0.637 -9.039 1.00 0.11 H new ATOM 0 HB2 ASP A 99 11.355 1.620 -10.571 1.00 0.14 H new ATOM 0 HB3 ASP A 99 12.427 0.255 -10.329 1.00 0.14 H new ATOM 1549 N GLY A 100 10.598 -1.474 -7.348 1.00 0.07 N ATOM 1550 CA GLY A 100 10.599 -2.845 -6.879 1.00 0.08 C ATOM 1551 C GLY A 100 11.941 -3.508 -7.014 1.00 0.08 C ATOM 1552 O GLY A 100 12.083 -4.693 -6.732 1.00 0.10 O ATOM 0 H GLY A 100 10.463 -0.774 -6.618 1.00 0.07 H new ATOM 0 HA2 GLY A 100 10.292 -2.866 -5.833 1.00 0.08 H new ATOM 0 HA3 GLY A 100 9.859 -3.416 -7.440 1.00 0.08 H new ATOM 1556 N VAL A 101 12.918 -2.757 -7.468 1.00 0.08 N ATOM 1557 CA VAL A 101 14.238 -3.278 -7.636 1.00 0.09 C ATOM 1558 C VAL A 101 15.230 -2.388 -6.955 1.00 0.08 C ATOM 1559 O VAL A 101 15.182 -1.164 -7.029 1.00 0.09 O ATOM 1560 CB VAL A 101 14.596 -3.466 -9.117 1.00 0.11 C ATOM 1561 CG1 VAL A 101 14.485 -2.151 -9.881 1.00 0.12 C ATOM 1562 CG2 VAL A 101 15.990 -4.068 -9.256 1.00 0.15 C ATOM 0 H VAL A 101 12.813 -1.776 -7.727 1.00 0.08 H new ATOM 0 HA VAL A 101 14.271 -4.265 -7.174 1.00 0.09 H new ATOM 0 HB VAL A 101 13.880 -4.161 -9.556 1.00 0.11 H new ATOM 0 HG11 VAL A 101 14.744 -2.315 -10.927 1.00 0.12 H new ATOM 0 HG12 VAL A 101 13.463 -1.777 -9.815 1.00 0.12 H new ATOM 0 HG13 VAL A 101 15.168 -1.420 -9.448 1.00 0.12 H new ATOM 0 HG21 VAL A 101 16.228 -4.195 -10.312 1.00 0.15 H new ATOM 0 HG22 VAL A 101 16.721 -3.403 -8.797 1.00 0.15 H new ATOM 0 HG23 VAL A 101 16.019 -5.038 -8.759 1.00 0.15 H new ATOM 1572 N LEU A 102 16.116 -3.044 -6.290 1.00 0.07 N ATOM 1573 CA LEU A 102 17.115 -2.426 -5.492 1.00 0.07 C ATOM 1574 C LEU A 102 18.111 -1.656 -6.338 1.00 0.09 C ATOM 1575 O LEU A 102 18.374 -1.982 -7.498 1.00 0.11 O ATOM 1576 CB LEU A 102 17.811 -3.537 -4.737 1.00 0.07 C ATOM 1577 CG LEU A 102 19.300 -3.334 -4.477 1.00 0.07 C ATOM 1578 CD1 LEU A 102 19.502 -2.372 -3.330 1.00 0.06 C ATOM 1579 CD2 LEU A 102 19.997 -4.648 -4.191 1.00 0.07 C ATOM 0 H LEU A 102 16.166 -4.063 -6.287 1.00 0.07 H new ATOM 0 HA LEU A 102 16.663 -1.702 -4.813 1.00 0.07 H new ATOM 0 HB2 LEU A 102 17.309 -3.669 -3.778 1.00 0.07 H new ATOM 0 HB3 LEU A 102 17.682 -4.465 -5.294 1.00 0.07 H new ATOM 0 HG LEU A 102 19.744 -2.912 -5.379 1.00 0.07 H new ATOM 0 HD11 LEU A 102 20.569 -2.235 -3.154 1.00 0.06 H new ATOM 0 HD12 LEU A 102 19.049 -1.412 -3.576 1.00 0.06 H new ATOM 0 HD13 LEU A 102 19.034 -2.774 -2.431 1.00 0.06 H new ATOM 0 HD21 LEU A 102 21.056 -4.466 -4.010 1.00 0.07 H new ATOM 0 HD22 LEU A 102 19.553 -5.111 -3.310 1.00 0.07 H new ATOM 0 HD23 LEU A 102 19.884 -5.314 -5.047 1.00 0.07 H new ATOM 1591 N ASP A 103 18.661 -0.648 -5.715 1.00 0.09 N ATOM 1592 CA ASP A 103 19.705 0.155 -6.295 1.00 0.11 C ATOM 1593 C ASP A 103 20.996 -0.271 -5.662 1.00 0.11 C ATOM 1594 O ASP A 103 21.360 0.226 -4.621 1.00 0.10 O ATOM 1595 CB ASP A 103 19.508 1.622 -5.961 1.00 0.13 C ATOM 1596 CG ASP A 103 19.862 2.555 -7.099 1.00 0.20 C ATOM 1597 OD1 ASP A 103 19.011 2.778 -7.987 1.00 0.46 O ATOM 1598 OD2 ASP A 103 21.005 3.057 -7.128 1.00 0.48 O1- ATOM 0 H ASP A 103 18.392 -0.357 -4.775 1.00 0.09 H new ATOM 0 HA ASP A 103 19.699 0.026 -7.377 1.00 0.11 H new ATOM 0 HB2 ASP A 103 18.468 1.785 -5.678 1.00 0.13 H new ATOM 0 HB3 ASP A 103 20.117 1.873 -5.093 1.00 0.13 H new ATOM 1603 N THR A 104 21.680 -1.175 -6.293 1.00 0.12 N ATOM 1604 CA THR A 104 22.944 -1.695 -5.783 1.00 0.14 C ATOM 1605 C THR A 104 23.987 -0.617 -5.851 1.00 0.16 C ATOM 1606 O THR A 104 25.073 -0.704 -5.278 1.00 0.19 O ATOM 1607 CB THR A 104 23.390 -2.902 -6.598 1.00 0.16 C ATOM 1608 OG1 THR A 104 24.139 -2.496 -7.752 1.00 0.20 O ATOM 1609 CG2 THR A 104 22.160 -3.640 -7.049 1.00 0.16 C ATOM 0 H THR A 104 21.390 -1.585 -7.181 1.00 0.12 H new ATOM 0 HA THR A 104 22.809 -2.009 -4.748 1.00 0.14 H new ATOM 0 HB THR A 104 24.028 -3.535 -5.981 1.00 0.16 H new ATOM 0 HG1 THR A 104 24.416 -3.288 -8.258 1.00 0.20 H new ATOM 0 HG21 THR A 104 22.453 -4.511 -7.636 1.00 0.16 H new ATOM 0 HG22 THR A 104 21.590 -3.964 -6.178 1.00 0.16 H new ATOM 0 HG23 THR A 104 21.544 -2.981 -7.660 1.00 0.16 H new ATOM 1617 N ASN A 105 23.596 0.411 -6.551 1.00 0.16 N ATOM 1618 CA ASN A 105 24.402 1.584 -6.755 1.00 0.20 C ATOM 1619 C ASN A 105 24.288 2.491 -5.556 1.00 0.19 C ATOM 1620 O ASN A 105 24.969 3.510 -5.436 1.00 0.26 O ATOM 1621 CB ASN A 105 23.905 2.303 -7.989 1.00 0.26 C ATOM 1622 CG ASN A 105 24.937 3.216 -8.603 1.00 0.37 C ATOM 1623 OD1 ASN A 105 24.987 4.410 -8.301 1.00 0.70 O ATOM 1624 ND2 ASN A 105 25.764 2.661 -9.462 1.00 0.90 N ATOM 0 H ASN A 105 22.685 0.458 -7.007 1.00 0.16 H new ATOM 0 HA ASN A 105 25.446 1.301 -6.886 1.00 0.20 H new ATOM 0 HB2 ASN A 105 23.595 1.566 -8.730 1.00 0.26 H new ATOM 0 HB3 ASN A 105 23.022 2.887 -7.730 1.00 0.26 H new ATOM 0 HD21 ASN A 105 26.487 3.224 -9.911 1.00 0.90 H new ATOM 0 HD22 ASN A 105 25.683 1.668 -9.680 1.00 0.90 H new ATOM 1631 N ALA A 106 23.398 2.096 -4.684 1.00 0.14 N ATOM 1632 CA ALA A 106 23.095 2.860 -3.478 1.00 0.13 C ATOM 1633 C ALA A 106 24.199 2.764 -2.463 1.00 0.14 C ATOM 1634 O ALA A 106 25.181 2.040 -2.628 1.00 0.20 O ATOM 1635 CB ALA A 106 21.779 2.432 -2.863 1.00 0.10 C ATOM 0 H ALA A 106 22.857 1.237 -4.780 1.00 0.14 H new ATOM 0 HA ALA A 106 23.007 3.903 -3.784 1.00 0.13 H new ATOM 0 HB1 ALA A 106 21.587 3.023 -1.967 1.00 0.10 H new ATOM 0 HB2 ALA A 106 20.974 2.589 -3.581 1.00 0.10 H new ATOM 0 HB3 ALA A 106 21.828 1.376 -2.598 1.00 0.10 H new ATOM 1641 N LYS A 107 24.004 3.505 -1.405 1.00 0.13 N ATOM 1642 CA LYS A 107 25.033 3.740 -0.434 1.00 0.14 C ATOM 1643 C LYS A 107 24.501 3.621 0.958 1.00 0.12 C ATOM 1644 O LYS A 107 23.975 4.584 1.489 1.00 0.12 O ATOM 1645 CB LYS A 107 25.576 5.136 -0.619 1.00 0.17 C ATOM 1646 CG LYS A 107 26.745 5.199 -1.550 1.00 0.25 C ATOM 1647 CD LYS A 107 27.928 4.468 -0.941 1.00 0.80 C ATOM 1648 CE LYS A 107 28.337 5.097 0.384 1.00 1.20 C ATOM 1649 NZ LYS A 107 29.629 4.558 0.882 1.00 1.99 N1+ ATOM 0 H LYS A 107 23.119 3.965 -1.193 1.00 0.13 H new ATOM 0 HA LYS A 107 25.814 2.994 -0.578 1.00 0.14 H new ATOM 0 HB2 LYS A 107 24.783 5.779 -1.000 1.00 0.17 H new ATOM 0 HB3 LYS A 107 25.872 5.535 0.351 1.00 0.17 H new ATOM 0 HG2 LYS A 107 26.483 4.750 -2.508 1.00 0.25 H new ATOM 0 HG3 LYS A 107 27.010 6.238 -1.746 1.00 0.25 H new ATOM 0 HD2 LYS A 107 27.671 3.420 -0.786 1.00 0.80 H new ATOM 0 HD3 LYS A 107 28.770 4.491 -1.633 1.00 0.80 H new ATOM 0 HE2 LYS A 107 28.418 6.177 0.263 1.00 1.20 H new ATOM 0 HE3 LYS A 107 27.559 4.917 1.126 1.00 1.20 H new ATOM 0 HZ1 LYS A 107 29.870 5.013 1.786 1.00 1.99 H new ATOM 0 HZ2 LYS A 107 29.545 3.531 1.023 1.00 1.99 H new ATOM 0 HZ3 LYS A 107 30.377 4.752 0.186 1.00 1.99 H new ATOM 1663 N ALA A 108 24.647 2.466 1.552 1.00 0.11 N ATOM 1664 CA ALA A 108 24.154 2.269 2.896 1.00 0.10 C ATOM 1665 C ALA A 108 24.901 3.203 3.840 1.00 0.11 C ATOM 1666 O ALA A 108 26.066 2.975 4.165 1.00 0.13 O ATOM 1667 CB ALA A 108 24.294 0.809 3.301 1.00 0.10 C ATOM 0 H ALA A 108 25.098 1.652 1.134 1.00 0.11 H new ATOM 0 HA ALA A 108 23.092 2.511 2.947 1.00 0.10 H new ATOM 0 HB1 ALA A 108 23.919 0.675 4.316 1.00 0.10 H new ATOM 0 HB2 ALA A 108 23.720 0.185 2.616 1.00 0.10 H new ATOM 0 HB3 ALA A 108 25.344 0.520 3.261 1.00 0.10 H new ATOM 1673 N LYS A 109 24.223 4.293 4.197 1.00 0.11 N ATOM 1674 CA LYS A 109 24.756 5.345 5.049 1.00 0.13 C ATOM 1675 C LYS A 109 25.445 4.816 6.302 1.00 0.15 C ATOM 1676 O LYS A 109 25.250 3.674 6.713 1.00 0.14 O ATOM 1677 CB LYS A 109 23.613 6.256 5.476 1.00 0.14 C ATOM 1678 CG LYS A 109 23.282 7.292 4.434 1.00 0.15 C ATOM 1679 CD LYS A 109 22.210 8.254 4.907 1.00 0.17 C ATOM 1680 CE LYS A 109 20.846 7.606 4.869 1.00 0.16 C ATOM 1681 NZ LYS A 109 19.787 8.509 5.391 1.00 0.26 N1+ ATOM 0 H LYS A 109 23.266 4.469 3.892 1.00 0.11 H new ATOM 0 HA LYS A 109 25.507 5.878 4.466 1.00 0.13 H new ATOM 0 HB2 LYS A 109 22.728 5.653 5.678 1.00 0.14 H new ATOM 0 HB3 LYS A 109 23.879 6.755 6.408 1.00 0.14 H new ATOM 0 HG2 LYS A 109 24.183 7.850 4.180 1.00 0.15 H new ATOM 0 HG3 LYS A 109 22.947 6.796 3.523 1.00 0.15 H new ATOM 0 HD2 LYS A 109 22.433 8.582 5.922 1.00 0.17 H new ATOM 0 HD3 LYS A 109 22.211 9.144 4.277 1.00 0.17 H new ATOM 0 HE2 LYS A 109 20.608 7.322 3.844 1.00 0.16 H new ATOM 0 HE3 LYS A 109 20.864 6.689 5.458 1.00 0.16 H new ATOM 0 HZ1 LYS A 109 18.932 7.956 5.603 1.00 0.26 H new ATOM 0 HZ2 LYS A 109 20.123 8.973 6.259 1.00 0.26 H new ATOM 0 HZ3 LYS A 109 19.564 9.231 4.677 1.00 0.26 H new ATOM 1695 N SER A 110 26.203 5.693 6.943 1.00 0.19 N ATOM 1696 CA SER A 110 26.831 5.395 8.225 1.00 0.22 C ATOM 1697 C SER A 110 25.786 5.346 9.326 1.00 0.23 C ATOM 1698 O SER A 110 26.090 5.130 10.500 1.00 0.26 O ATOM 1699 CB SER A 110 27.874 6.455 8.549 1.00 0.27 C ATOM 1700 OG SER A 110 28.762 6.645 7.458 1.00 0.29 O ATOM 0 H SER A 110 26.401 6.630 6.591 1.00 0.19 H new ATOM 0 HA SER A 110 27.317 4.421 8.159 1.00 0.22 H new ATOM 0 HB2 SER A 110 27.379 7.396 8.788 1.00 0.27 H new ATOM 0 HB3 SER A 110 28.437 6.158 9.434 1.00 0.27 H new ATOM 0 HG SER A 110 29.422 7.332 7.689 1.00 0.29 H new ATOM 1706 N ASP A 111 24.554 5.559 8.924 1.00 0.21 N ATOM 1707 CA ASP A 111 23.443 5.604 9.834 1.00 0.23 C ATOM 1708 C ASP A 111 22.493 4.465 9.506 1.00 0.19 C ATOM 1709 O ASP A 111 21.602 4.141 10.289 1.00 0.21 O ATOM 1710 CB ASP A 111 22.744 6.958 9.721 1.00 0.28 C ATOM 1711 CG ASP A 111 21.618 7.134 10.723 1.00 0.77 C ATOM 1712 OD1 ASP A 111 20.439 7.003 10.327 1.00 1.51 O ATOM 1713 OD2 ASP A 111 21.902 7.415 11.908 1.00 0.70 O1- ATOM 0 H ASP A 111 24.297 5.707 7.948 1.00 0.21 H new ATOM 0 HA ASP A 111 23.788 5.487 10.861 1.00 0.23 H new ATOM 0 HB2 ASP A 111 23.477 7.751 9.865 1.00 0.28 H new ATOM 0 HB3 ASP A 111 22.346 7.071 8.713 1.00 0.28 H new ATOM 1718 N ALA A 112 22.694 3.872 8.319 1.00 0.14 N ATOM 1719 CA ALA A 112 21.960 2.689 7.913 1.00 0.11 C ATOM 1720 C ALA A 112 21.924 1.653 9.011 1.00 0.12 C ATOM 1721 O ALA A 112 22.946 1.130 9.457 1.00 0.15 O ATOM 1722 CB ALA A 112 22.557 2.076 6.662 1.00 0.10 C ATOM 0 H ALA A 112 23.366 4.204 7.627 1.00 0.14 H new ATOM 0 HA ALA A 112 20.940 3.009 7.701 1.00 0.11 H new ATOM 0 HB1 ALA A 112 21.986 1.191 6.382 1.00 0.10 H new ATOM 0 HB2 ALA A 112 22.523 2.802 5.849 1.00 0.10 H new ATOM 0 HB3 ALA A 112 23.592 1.794 6.854 1.00 0.10 H new ATOM 1728 N LYS A 113 20.722 1.400 9.431 1.00 0.11 N ATOM 1729 CA LYS A 113 20.415 0.452 10.456 1.00 0.13 C ATOM 1730 C LYS A 113 19.200 -0.342 10.029 1.00 0.12 C ATOM 1731 O LYS A 113 18.063 0.125 10.119 1.00 0.13 O ATOM 1732 CB LYS A 113 20.144 1.192 11.741 1.00 0.15 C ATOM 1733 CG LYS A 113 20.822 0.568 12.942 1.00 0.24 C ATOM 1734 CD LYS A 113 20.553 1.355 14.215 1.00 0.34 C ATOM 1735 CE LYS A 113 21.175 2.743 14.164 1.00 1.46 C ATOM 1736 NZ LYS A 113 22.656 2.692 14.025 1.00 2.22 N1+ ATOM 0 H LYS A 113 19.897 1.867 9.054 1.00 0.11 H new ATOM 0 HA LYS A 113 21.249 -0.231 10.615 1.00 0.13 H new ATOM 0 HB2 LYS A 113 20.481 2.223 11.637 1.00 0.15 H new ATOM 0 HB3 LYS A 113 19.068 1.224 11.915 1.00 0.15 H new ATOM 0 HG2 LYS A 113 20.470 -0.456 13.067 1.00 0.24 H new ATOM 0 HG3 LYS A 113 21.897 0.517 12.767 1.00 0.24 H new ATOM 0 HD2 LYS A 113 19.477 1.444 14.367 1.00 0.34 H new ATOM 0 HD3 LYS A 113 20.951 0.809 15.070 1.00 0.34 H new ATOM 0 HE2 LYS A 113 20.752 3.298 13.326 1.00 1.46 H new ATOM 0 HE3 LYS A 113 20.916 3.289 15.071 1.00 1.46 H new ATOM 0 HZ1 LYS A 113 23.056 3.630 14.231 1.00 2.22 H new ATOM 0 HZ2 LYS A 113 23.044 1.996 14.693 1.00 2.22 H new ATOM 0 HZ3 LYS A 113 22.904 2.415 13.054 1.00 2.22 H new ATOM 1750 N PHE A 114 19.459 -1.531 9.552 1.00 0.11 N ATOM 1751 CA PHE A 114 18.455 -2.305 8.861 1.00 0.10 C ATOM 1752 C PHE A 114 17.635 -3.199 9.762 1.00 0.12 C ATOM 1753 O PHE A 114 18.053 -3.603 10.849 1.00 0.15 O ATOM 1754 CB PHE A 114 19.099 -3.133 7.778 1.00 0.08 C ATOM 1755 CG PHE A 114 19.591 -2.302 6.656 1.00 0.07 C ATOM 1756 CD1 PHE A 114 20.865 -1.778 6.690 1.00 0.07 C ATOM 1757 CD2 PHE A 114 18.783 -2.046 5.567 1.00 0.05 C ATOM 1758 CE1 PHE A 114 21.328 -1.011 5.661 1.00 0.07 C ATOM 1759 CE2 PHE A 114 19.242 -1.275 4.531 1.00 0.05 C ATOM 1760 CZ PHE A 114 20.493 -0.759 4.564 1.00 0.06 C ATOM 0 H PHE A 114 20.366 -1.991 9.629 1.00 0.11 H new ATOM 0 HA PHE A 114 17.761 -1.581 8.434 1.00 0.10 H new ATOM 0 HB2 PHE A 114 19.930 -3.698 8.201 1.00 0.08 H new ATOM 0 HB3 PHE A 114 18.379 -3.859 7.401 1.00 0.08 H new ATOM 0 HD1 PHE A 114 21.503 -1.976 7.539 1.00 0.07 H new ATOM 0 HD2 PHE A 114 17.784 -2.455 5.531 1.00 0.05 H new ATOM 0 HE1 PHE A 114 22.327 -0.602 5.692 1.00 0.07 H new ATOM 0 HE2 PHE A 114 18.602 -1.078 3.684 1.00 0.05 H new ATOM 0 HZ PHE A 114 20.848 -0.152 3.744 1.00 0.06 H new ATOM 1770 N THR A 115 16.455 -3.486 9.265 1.00 0.12 N ATOM 1771 CA THR A 115 15.543 -4.427 9.852 1.00 0.13 C ATOM 1772 C THR A 115 15.096 -5.371 8.767 1.00 0.13 C ATOM 1773 O THR A 115 14.873 -4.954 7.630 1.00 0.13 O ATOM 1774 CB THR A 115 14.334 -3.716 10.489 1.00 0.15 C ATOM 1775 OG1 THR A 115 14.021 -2.528 9.753 1.00 0.15 O ATOM 1776 CG2 THR A 115 14.616 -3.360 11.939 1.00 0.20 C ATOM 0 H THR A 115 16.096 -3.055 8.413 1.00 0.12 H new ATOM 0 HA THR A 115 16.042 -4.975 10.652 1.00 0.13 H new ATOM 0 HB THR A 115 13.484 -4.397 10.459 1.00 0.15 H new ATOM 0 HG1 THR A 115 13.250 -2.083 10.163 1.00 0.15 H new ATOM 0 HG21 THR A 115 13.747 -2.859 12.366 1.00 0.20 H new ATOM 0 HG22 THR A 115 14.824 -4.269 12.503 1.00 0.20 H new ATOM 0 HG23 THR A 115 15.479 -2.696 11.989 1.00 0.20 H new ATOM 1784 N ASP A 116 15.037 -6.642 9.101 1.00 0.16 N ATOM 1785 CA ASP A 116 14.595 -7.661 8.174 1.00 0.18 C ATOM 1786 C ASP A 116 13.106 -7.553 7.994 1.00 0.17 C ATOM 1787 O ASP A 116 12.334 -8.431 8.380 1.00 0.23 O ATOM 1788 CB ASP A 116 14.985 -9.036 8.688 1.00 0.24 C ATOM 1789 CG ASP A 116 16.436 -9.363 8.417 1.00 0.80 C ATOM 1790 OD1 ASP A 116 17.284 -9.120 9.300 1.00 1.36 O ATOM 1791 OD2 ASP A 116 16.741 -9.863 7.316 1.00 0.88 O1- ATOM 0 H ASP A 116 15.294 -6.998 10.022 1.00 0.16 H new ATOM 0 HA ASP A 116 15.076 -7.516 7.207 1.00 0.18 H new ATOM 0 HB2 ASP A 116 14.798 -9.086 9.761 1.00 0.24 H new ATOM 0 HB3 ASP A 116 14.352 -9.789 8.219 1.00 0.24 H new ATOM 1796 N ILE A 117 12.735 -6.449 7.397 1.00 0.14 N ATOM 1797 CA ILE A 117 11.363 -6.047 7.290 1.00 0.13 C ATOM 1798 C ILE A 117 10.570 -6.983 6.435 1.00 0.15 C ATOM 1799 O ILE A 117 10.901 -7.234 5.278 1.00 0.18 O ATOM 1800 CB ILE A 117 11.243 -4.623 6.747 1.00 0.12 C ATOM 1801 CG1 ILE A 117 11.827 -3.676 7.778 1.00 0.12 C ATOM 1802 CG2 ILE A 117 9.788 -4.278 6.431 1.00 0.12 C ATOM 1803 CD1 ILE A 117 11.529 -2.220 7.513 1.00 0.12 C ATOM 0 H ILE A 117 13.391 -5.797 6.966 1.00 0.14 H new ATOM 0 HA ILE A 117 10.951 -6.077 8.299 1.00 0.13 H new ATOM 0 HB ILE A 117 11.795 -4.531 5.812 1.00 0.12 H new ATOM 0 HG12 ILE A 117 11.440 -3.942 8.761 1.00 0.12 H new ATOM 0 HG13 ILE A 117 12.908 -3.815 7.813 1.00 0.12 H new ATOM 0 HG21 ILE A 117 9.731 -3.260 6.046 1.00 0.12 H new ATOM 0 HG22 ILE A 117 9.404 -4.971 5.682 1.00 0.12 H new ATOM 0 HG23 ILE A 117 9.190 -4.357 7.339 1.00 0.12 H new ATOM 0 HD11 ILE A 117 11.981 -1.608 8.294 1.00 0.12 H new ATOM 0 HD12 ILE A 117 11.941 -1.935 6.545 1.00 0.12 H new ATOM 0 HD13 ILE A 117 10.450 -2.064 7.508 1.00 0.12 H new ATOM 1815 N LYS A 118 9.552 -7.535 7.035 1.00 0.14 N ATOM 1816 CA LYS A 118 8.576 -8.261 6.284 1.00 0.16 C ATOM 1817 C LYS A 118 7.306 -7.491 6.197 1.00 0.14 C ATOM 1818 O LYS A 118 6.597 -7.265 7.179 1.00 0.22 O ATOM 1819 CB LYS A 118 8.334 -9.627 6.863 1.00 0.23 C ATOM 1820 CG LYS A 118 9.598 -10.420 6.885 1.00 0.30 C ATOM 1821 CD LYS A 118 10.028 -10.869 5.495 1.00 0.38 C ATOM 1822 CE LYS A 118 11.222 -11.804 5.559 1.00 1.10 C ATOM 1823 NZ LYS A 118 12.391 -11.171 6.223 1.00 1.87 N1+ ATOM 0 H LYS A 118 9.380 -7.494 8.040 1.00 0.14 H new ATOM 0 HA LYS A 118 8.968 -8.399 5.277 1.00 0.16 H new ATOM 0 HB2 LYS A 118 7.939 -9.534 7.875 1.00 0.23 H new ATOM 0 HB3 LYS A 118 7.581 -10.150 6.273 1.00 0.23 H new ATOM 0 HG2 LYS A 118 10.391 -9.821 7.332 1.00 0.30 H new ATOM 0 HG3 LYS A 118 9.463 -11.295 7.521 1.00 0.30 H new ATOM 0 HD2 LYS A 118 9.197 -11.371 5.000 1.00 0.38 H new ATOM 0 HD3 LYS A 118 10.279 -9.997 4.891 1.00 0.38 H new ATOM 0 HE2 LYS A 118 10.945 -12.709 6.099 1.00 1.10 H new ATOM 0 HE3 LYS A 118 11.499 -12.107 4.549 1.00 1.10 H new ATOM 0 HZ1 LYS A 118 13.226 -11.781 6.111 1.00 1.87 H new ATOM 0 HZ2 LYS A 118 12.578 -10.245 5.788 1.00 1.87 H new ATOM 0 HZ3 LYS A 118 12.188 -11.043 7.235 1.00 1.87 H new ATOM 1837 N THR A 119 7.066 -7.070 5.002 1.00 0.10 N ATOM 1838 CA THR A 119 5.863 -6.390 4.645 1.00 0.09 C ATOM 1839 C THR A 119 4.789 -7.411 4.414 1.00 0.12 C ATOM 1840 O THR A 119 3.593 -7.106 4.410 1.00 0.16 O ATOM 1841 CB THR A 119 6.102 -5.633 3.352 1.00 0.07 C ATOM 1842 OG1 THR A 119 6.368 -6.555 2.293 1.00 0.08 O ATOM 1843 CG2 THR A 119 7.281 -4.730 3.513 1.00 0.06 C ATOM 0 H THR A 119 7.716 -7.191 4.225 1.00 0.10 H new ATOM 0 HA THR A 119 5.566 -5.701 5.436 1.00 0.09 H new ATOM 0 HB THR A 119 5.214 -5.047 3.114 1.00 0.07 H new ATOM 0 HG1 THR A 119 7.257 -6.947 2.417 1.00 0.08 H new ATOM 0 HG21 THR A 119 7.452 -4.186 2.584 1.00 0.06 H new ATOM 0 HG22 THR A 119 7.089 -4.021 4.318 1.00 0.06 H new ATOM 0 HG23 THR A 119 8.163 -5.323 3.754 1.00 0.06 H new ATOM 1851 N GLY A 120 5.244 -8.638 4.229 1.00 0.13 N ATOM 1852 CA GLY A 120 4.367 -9.661 3.761 1.00 0.14 C ATOM 1853 C GLY A 120 4.548 -9.881 2.276 1.00 0.13 C ATOM 1854 O GLY A 120 4.317 -10.979 1.764 1.00 0.18 O ATOM 0 H GLY A 120 6.206 -8.934 4.397 1.00 0.13 H new ATOM 0 HA2 GLY A 120 4.563 -10.589 4.298 1.00 0.14 H new ATOM 0 HA3 GLY A 120 3.333 -9.385 3.970 1.00 0.14 H new ATOM 1858 N ASN A 121 4.998 -8.834 1.588 1.00 0.10 N ATOM 1859 CA ASN A 121 5.273 -8.908 0.167 1.00 0.10 C ATOM 1860 C ASN A 121 6.658 -9.472 -0.016 1.00 0.16 C ATOM 1861 O ASN A 121 7.629 -8.745 -0.015 1.00 0.30 O ATOM 1862 CB ASN A 121 5.189 -7.513 -0.462 1.00 0.11 C ATOM 1863 CG ASN A 121 5.267 -7.530 -1.971 1.00 0.16 C ATOM 1864 OD1 ASN A 121 5.055 -8.557 -2.613 1.00 0.45 O ATOM 1865 ND2 ASN A 121 5.524 -6.370 -2.548 1.00 0.13 N ATOM 0 H ASN A 121 5.179 -7.920 2.002 1.00 0.10 H new ATOM 0 HA ASN A 121 4.538 -9.547 -0.322 1.00 0.10 H new ATOM 0 HB2 ASN A 121 4.254 -7.042 -0.159 1.00 0.11 H new ATOM 0 HB3 ASN A 121 5.998 -6.897 -0.071 1.00 0.11 H new ATOM 0 HD21 ASN A 121 5.552 -6.302 -3.565 1.00 0.13 H new ATOM 0 HD22 ASN A 121 5.694 -5.543 -1.976 1.00 0.13 H new ATOM 1872 N THR A 122 6.720 -10.782 -0.177 1.00 0.15 N ATOM 1873 CA THR A 122 7.969 -11.512 -0.231 1.00 0.16 C ATOM 1874 C THR A 122 8.944 -10.949 -1.240 1.00 0.12 C ATOM 1875 O THR A 122 10.056 -10.629 -0.887 1.00 0.11 O ATOM 1876 CB THR A 122 7.712 -12.966 -0.575 1.00 0.20 C ATOM 1877 OG1 THR A 122 6.762 -13.533 0.339 1.00 0.26 O ATOM 1878 CG2 THR A 122 9.009 -13.745 -0.546 1.00 0.19 C ATOM 0 H THR A 122 5.894 -11.373 -0.275 1.00 0.15 H new ATOM 0 HA THR A 122 8.416 -11.417 0.758 1.00 0.16 H new ATOM 0 HB THR A 122 7.297 -13.022 -1.581 1.00 0.20 H new ATOM 0 HG1 THR A 122 6.603 -14.471 0.105 1.00 0.26 H new ATOM 0 HG21 THR A 122 8.813 -14.788 -0.795 1.00 0.19 H new ATOM 0 HG22 THR A 122 9.703 -13.323 -1.273 1.00 0.19 H new ATOM 0 HG23 THR A 122 9.447 -13.686 0.450 1.00 0.19 H new ATOM 1886 N GLU A 123 8.540 -10.842 -2.488 1.00 0.14 N ATOM 1887 CA GLU A 123 9.420 -10.351 -3.528 1.00 0.14 C ATOM 1888 C GLU A 123 9.906 -8.963 -3.194 1.00 0.11 C ATOM 1889 O GLU A 123 10.976 -8.563 -3.612 1.00 0.15 O ATOM 1890 CB GLU A 123 8.696 -10.335 -4.856 1.00 0.21 C ATOM 1891 CG GLU A 123 7.858 -11.571 -5.087 1.00 0.30 C ATOM 1892 CD GLU A 123 7.930 -12.078 -6.510 1.00 1.16 C ATOM 1893 OE1 GLU A 123 8.981 -12.612 -6.905 1.00 1.66 O ATOM 1894 OE2 GLU A 123 6.933 -11.934 -7.248 1.00 1.46 O1- ATOM 0 H GLU A 123 7.604 -11.090 -2.808 1.00 0.14 H new ATOM 0 HA GLU A 123 10.280 -11.017 -3.597 1.00 0.14 H new ATOM 0 HB2 GLU A 123 8.055 -9.454 -4.904 1.00 0.21 H new ATOM 0 HB3 GLU A 123 9.426 -10.242 -5.660 1.00 0.21 H new ATOM 0 HG2 GLU A 123 8.188 -12.359 -4.410 1.00 0.30 H new ATOM 0 HG3 GLU A 123 6.820 -11.351 -4.838 1.00 0.30 H new ATOM 1901 N LEU A 124 9.121 -8.246 -2.418 1.00 0.09 N ATOM 1902 CA LEU A 124 9.529 -6.961 -1.918 1.00 0.07 C ATOM 1903 C LEU A 124 10.465 -7.160 -0.763 1.00 0.08 C ATOM 1904 O LEU A 124 11.490 -6.521 -0.678 1.00 0.08 O ATOM 1905 CB LEU A 124 8.340 -6.186 -1.424 1.00 0.07 C ATOM 1906 CG LEU A 124 8.704 -5.057 -0.493 1.00 0.05 C ATOM 1907 CD1 LEU A 124 9.441 -3.995 -1.250 1.00 0.04 C ATOM 1908 CD2 LEU A 124 7.479 -4.510 0.163 1.00 0.05 C ATOM 0 H LEU A 124 8.190 -8.539 -2.121 1.00 0.09 H new ATOM 0 HA LEU A 124 10.014 -6.412 -2.725 1.00 0.07 H new ATOM 0 HB2 LEU A 124 7.799 -5.781 -2.279 1.00 0.07 H new ATOM 0 HB3 LEU A 124 7.661 -6.866 -0.910 1.00 0.07 H new ATOM 0 HG LEU A 124 9.359 -5.433 0.293 1.00 0.05 H new ATOM 0 HD11 LEU A 124 9.702 -3.181 -0.574 1.00 0.04 H new ATOM 0 HD12 LEU A 124 10.350 -4.418 -1.678 1.00 0.04 H new ATOM 0 HD13 LEU A 124 8.807 -3.613 -2.050 1.00 0.04 H new ATOM 0 HD21 LEU A 124 7.757 -3.696 0.832 1.00 0.05 H new ATOM 0 HD22 LEU A 124 6.795 -4.136 -0.599 1.00 0.05 H new ATOM 0 HD23 LEU A 124 6.990 -5.298 0.735 1.00 0.05 H new ATOM 1920 N ASP A 125 10.083 -8.066 0.114 1.00 0.09 N ATOM 1921 CA ASP A 125 10.844 -8.394 1.292 1.00 0.12 C ATOM 1922 C ASP A 125 12.227 -8.852 0.883 1.00 0.12 C ATOM 1923 O ASP A 125 13.203 -8.690 1.613 1.00 0.19 O ATOM 1924 CB ASP A 125 10.106 -9.483 2.080 1.00 0.21 C ATOM 1925 CG ASP A 125 8.880 -8.958 2.818 1.00 0.97 C ATOM 1926 OD1 ASP A 125 8.043 -9.779 3.246 1.00 1.49 O ATOM 1927 OD2 ASP A 125 8.734 -7.727 2.963 1.00 1.21 O1- ATOM 0 H ASP A 125 9.220 -8.601 0.022 1.00 0.09 H new ATOM 0 HA ASP A 125 10.951 -7.518 1.932 1.00 0.12 H new ATOM 0 HB2 ASP A 125 9.800 -10.274 1.396 1.00 0.21 H new ATOM 0 HB3 ASP A 125 10.792 -9.931 2.799 1.00 0.21 H new ATOM 1932 N LYS A 126 12.287 -9.425 -0.306 1.00 0.10 N ATOM 1933 CA LYS A 126 13.529 -9.817 -0.917 1.00 0.10 C ATOM 1934 C LYS A 126 14.268 -8.646 -1.534 1.00 0.11 C ATOM 1935 O LYS A 126 15.486 -8.683 -1.648 1.00 0.17 O ATOM 1936 CB LYS A 126 13.242 -10.888 -1.957 1.00 0.11 C ATOM 1937 CG LYS A 126 12.425 -12.032 -1.400 1.00 0.13 C ATOM 1938 CD LYS A 126 12.418 -13.248 -2.317 1.00 0.18 C ATOM 1939 CE LYS A 126 13.818 -13.769 -2.611 1.00 0.62 C ATOM 1940 NZ LYS A 126 13.785 -14.950 -3.515 1.00 1.29 N1+ ATOM 0 H LYS A 126 11.464 -9.630 -0.873 1.00 0.10 H new ATOM 0 HA LYS A 126 14.186 -10.213 -0.142 1.00 0.10 H new ATOM 0 HB2 LYS A 126 12.710 -10.441 -2.797 1.00 0.11 H new ATOM 0 HB3 LYS A 126 14.184 -11.274 -2.346 1.00 0.11 H new ATOM 0 HG2 LYS A 126 12.824 -12.318 -0.427 1.00 0.13 H new ATOM 0 HG3 LYS A 126 11.400 -11.697 -1.239 1.00 0.13 H new ATOM 0 HD2 LYS A 126 11.828 -14.041 -1.857 1.00 0.18 H new ATOM 0 HD3 LYS A 126 11.927 -12.988 -3.255 1.00 0.18 H new ATOM 0 HE2 LYS A 126 14.413 -12.978 -3.067 1.00 0.62 H new ATOM 0 HE3 LYS A 126 14.310 -14.039 -1.677 1.00 0.62 H new ATOM 0 HZ1 LYS A 126 14.756 -15.278 -3.693 1.00 1.29 H new ATOM 0 HZ2 LYS A 126 13.238 -15.714 -3.069 1.00 1.29 H new ATOM 0 HZ3 LYS A 126 13.338 -14.685 -4.416 1.00 1.29 H new ATOM 1954 N VAL A 127 13.562 -7.598 -1.894 1.00 0.08 N ATOM 1955 CA VAL A 127 14.208 -6.451 -2.480 1.00 0.07 C ATOM 1956 C VAL A 127 14.575 -5.476 -1.382 1.00 0.06 C ATOM 1957 O VAL A 127 15.554 -4.741 -1.472 1.00 0.06 O ATOM 1958 CB VAL A 127 13.330 -5.754 -3.517 1.00 0.07 C ATOM 1959 CG1 VAL A 127 14.091 -4.611 -4.152 1.00 0.07 C ATOM 1960 CG2 VAL A 127 12.879 -6.732 -4.579 1.00 0.09 C ATOM 0 H VAL A 127 12.550 -7.518 -1.792 1.00 0.08 H new ATOM 0 HA VAL A 127 15.101 -6.799 -2.998 1.00 0.07 H new ATOM 0 HB VAL A 127 12.446 -5.360 -3.015 1.00 0.07 H new ATOM 0 HG11 VAL A 127 13.458 -4.119 -4.891 1.00 0.07 H new ATOM 0 HG12 VAL A 127 14.378 -3.893 -3.383 1.00 0.07 H new ATOM 0 HG13 VAL A 127 14.986 -4.997 -4.640 1.00 0.07 H new ATOM 0 HG21 VAL A 127 12.255 -6.215 -5.308 1.00 0.09 H new ATOM 0 HG22 VAL A 127 13.751 -7.152 -5.081 1.00 0.09 H new ATOM 0 HG23 VAL A 127 12.306 -7.535 -4.115 1.00 0.09 H new ATOM 1970 N LEU A 128 13.780 -5.511 -0.331 1.00 0.06 N ATOM 1971 CA LEU A 128 14.080 -4.794 0.886 1.00 0.05 C ATOM 1972 C LEU A 128 15.446 -5.243 1.317 1.00 0.06 C ATOM 1973 O LEU A 128 16.358 -4.469 1.589 1.00 0.06 O ATOM 1974 CB LEU A 128 13.100 -5.199 1.968 1.00 0.06 C ATOM 1975 CG LEU A 128 11.651 -4.899 1.669 1.00 0.06 C ATOM 1976 CD1 LEU A 128 10.790 -5.188 2.883 1.00 0.07 C ATOM 1977 CD2 LEU A 128 11.494 -3.460 1.221 1.00 0.06 C ATOM 0 H LEU A 128 12.908 -6.039 -0.300 1.00 0.06 H new ATOM 0 HA LEU A 128 14.024 -3.717 0.725 1.00 0.05 H new ATOM 0 HB2 LEU A 128 13.203 -6.269 2.147 1.00 0.06 H new ATOM 0 HB3 LEU A 128 13.376 -4.693 2.893 1.00 0.06 H new ATOM 0 HG LEU A 128 11.318 -5.546 0.857 1.00 0.06 H new ATOM 0 HD11 LEU A 128 9.748 -4.967 2.651 1.00 0.07 H new ATOM 0 HD12 LEU A 128 10.886 -6.239 3.155 1.00 0.07 H new ATOM 0 HD13 LEU A 128 11.116 -4.566 3.717 1.00 0.07 H new ATOM 0 HD21 LEU A 128 10.444 -3.257 1.009 1.00 0.06 H new ATOM 0 HD22 LEU A 128 11.840 -2.793 2.011 1.00 0.06 H new ATOM 0 HD23 LEU A 128 12.085 -3.293 0.321 1.00 0.06 H new ATOM 1989 N ASP A 129 15.531 -6.556 1.297 1.00 0.06 N ATOM 1990 CA ASP A 129 16.707 -7.326 1.659 1.00 0.07 C ATOM 1991 C ASP A 129 17.884 -6.959 0.812 1.00 0.07 C ATOM 1992 O ASP A 129 18.995 -6.764 1.289 1.00 0.07 O ATOM 1993 CB ASP A 129 16.401 -8.760 1.340 1.00 0.10 C ATOM 1994 CG ASP A 129 16.937 -9.744 2.356 1.00 0.17 C ATOM 1995 OD1 ASP A 129 17.996 -10.357 2.105 1.00 0.37 O ATOM 1996 OD2 ASP A 129 16.316 -9.890 3.428 1.00 0.35 O1- ATOM 0 H ASP A 129 14.747 -7.145 1.015 1.00 0.06 H new ATOM 0 HA ASP A 129 16.939 -7.143 2.708 1.00 0.07 H new ATOM 0 HB2 ASP A 129 15.320 -8.882 1.266 1.00 0.10 H new ATOM 0 HB3 ASP A 129 16.817 -9.001 0.362 1.00 0.10 H new ATOM 2001 N LYS A 130 17.596 -6.941 -0.464 1.00 0.07 N ATOM 2002 CA LYS A 130 18.518 -6.588 -1.509 1.00 0.07 C ATOM 2003 C LYS A 130 19.307 -5.383 -1.110 1.00 0.06 C ATOM 2004 O LYS A 130 20.526 -5.347 -1.220 1.00 0.07 O ATOM 2005 CB LYS A 130 17.653 -6.301 -2.706 1.00 0.08 C ATOM 2006 CG LYS A 130 17.742 -7.283 -3.852 1.00 0.12 C ATOM 2007 CD LYS A 130 17.839 -8.687 -3.372 1.00 0.15 C ATOM 2008 CE LYS A 130 19.257 -9.236 -3.459 1.00 1.00 C ATOM 2009 NZ LYS A 130 19.301 -10.684 -3.135 1.00 1.66 N1+ ATOM 0 H LYS A 130 16.670 -7.183 -0.817 1.00 0.07 H new ATOM 0 HA LYS A 130 19.241 -7.377 -1.717 1.00 0.07 H new ATOM 0 HB2 LYS A 130 16.616 -6.256 -2.375 1.00 0.08 H new ATOM 0 HB3 LYS A 130 17.910 -5.311 -3.084 1.00 0.08 H new ATOM 0 HG2 LYS A 130 16.865 -7.177 -4.490 1.00 0.12 H new ATOM 0 HG3 LYS A 130 18.612 -7.048 -4.465 1.00 0.12 H new ATOM 0 HD2 LYS A 130 17.495 -8.739 -2.339 1.00 0.15 H new ATOM 0 HD3 LYS A 130 17.172 -9.316 -3.962 1.00 0.15 H new ATOM 0 HE2 LYS A 130 19.650 -9.075 -4.463 1.00 1.00 H new ATOM 0 HE3 LYS A 130 19.903 -8.689 -2.772 1.00 1.00 H new ATOM 0 HZ1 LYS A 130 20.281 -11.026 -3.204 1.00 1.66 H new ATOM 0 HZ2 LYS A 130 18.949 -10.834 -2.168 1.00 1.66 H new ATOM 0 HZ3 LYS A 130 18.704 -11.208 -3.806 1.00 1.66 H new ATOM 2023 N ALA A 131 18.588 -4.438 -0.583 1.00 0.06 N ATOM 2024 CA ALA A 131 19.169 -3.195 -0.148 1.00 0.05 C ATOM 2025 C ALA A 131 20.019 -3.423 1.069 1.00 0.05 C ATOM 2026 O ALA A 131 21.174 -3.045 1.116 1.00 0.05 O ATOM 2027 CB ALA A 131 18.085 -2.215 0.178 1.00 0.04 C ATOM 0 H ALA A 131 17.580 -4.503 -0.441 1.00 0.06 H new ATOM 0 HA ALA A 131 19.790 -2.796 -0.950 1.00 0.05 H new ATOM 0 HB1 ALA A 131 18.530 -1.276 0.507 1.00 0.04 H new ATOM 0 HB2 ALA A 131 17.476 -2.037 -0.709 1.00 0.04 H new ATOM 0 HB3 ALA A 131 17.458 -2.617 0.974 1.00 0.04 H new ATOM 2033 N ILE A 132 19.427 -4.044 2.059 1.00 0.05 N ATOM 2034 CA ILE A 132 20.127 -4.418 3.266 1.00 0.06 C ATOM 2035 C ILE A 132 21.400 -5.163 2.960 1.00 0.08 C ATOM 2036 O ILE A 132 22.348 -5.154 3.740 1.00 0.09 O ATOM 2037 CB ILE A 132 19.250 -5.321 4.112 1.00 0.07 C ATOM 2038 CG1 ILE A 132 17.835 -4.773 4.049 1.00 0.06 C ATOM 2039 CG2 ILE A 132 19.765 -5.411 5.541 1.00 0.08 C ATOM 2040 CD1 ILE A 132 16.906 -5.222 5.149 1.00 0.07 C ATOM 0 H ILE A 132 18.441 -4.306 2.052 1.00 0.05 H new ATOM 0 HA ILE A 132 20.368 -3.498 3.798 1.00 0.06 H new ATOM 0 HB ILE A 132 19.267 -6.340 3.726 1.00 0.07 H new ATOM 0 HG12 ILE A 132 17.886 -3.684 4.065 1.00 0.06 H new ATOM 0 HG13 ILE A 132 17.398 -5.057 3.092 1.00 0.06 H new ATOM 0 HG21 ILE A 132 19.115 -6.065 6.122 1.00 0.08 H new ATOM 0 HG22 ILE A 132 20.777 -5.815 5.538 1.00 0.08 H new ATOM 0 HG23 ILE A 132 19.772 -4.417 5.988 1.00 0.08 H new ATOM 0 HD11 ILE A 132 15.925 -4.770 5.004 1.00 0.07 H new ATOM 0 HD12 ILE A 132 16.812 -6.308 5.126 1.00 0.07 H new ATOM 0 HD13 ILE A 132 17.308 -4.913 6.114 1.00 0.07 H new ATOM 2052 N SER A 133 21.416 -5.800 1.812 1.00 0.08 N ATOM 2053 CA SER A 133 22.536 -6.572 1.415 1.00 0.10 C ATOM 2054 C SER A 133 23.642 -5.665 0.872 1.00 0.08 C ATOM 2055 O SER A 133 24.805 -6.060 0.757 1.00 0.11 O ATOM 2056 CB SER A 133 22.072 -7.584 0.411 1.00 0.13 C ATOM 2057 OG SER A 133 21.323 -8.616 1.037 1.00 1.33 O ATOM 0 H SER A 133 20.649 -5.788 1.140 1.00 0.08 H new ATOM 0 HA SER A 133 22.967 -7.100 2.265 1.00 0.10 H new ATOM 0 HB2 SER A 133 21.461 -7.095 -0.348 1.00 0.13 H new ATOM 0 HB3 SER A 133 22.933 -8.014 -0.102 1.00 0.13 H new ATOM 0 HG SER A 133 20.430 -8.282 1.262 1.00 1.33 H new ATOM 2063 N LEU A 134 23.251 -4.438 0.554 1.00 0.08 N ATOM 2064 CA LEU A 134 24.178 -3.361 0.245 1.00 0.08 C ATOM 2065 C LEU A 134 24.750 -2.819 1.547 1.00 0.08 C ATOM 2066 O LEU A 134 25.861 -2.286 1.579 1.00 0.10 O ATOM 2067 CB LEU A 134 23.464 -2.237 -0.496 1.00 0.07 C ATOM 2068 CG LEU A 134 23.257 -2.374 -1.999 1.00 0.08 C ATOM 2069 CD1 LEU A 134 22.614 -3.683 -2.382 1.00 0.08 C ATOM 2070 CD2 LEU A 134 22.418 -1.209 -2.462 1.00 0.08 C ATOM 0 H LEU A 134 22.271 -4.161 0.503 1.00 0.08 H new ATOM 0 HA LEU A 134 24.975 -3.747 -0.390 1.00 0.08 H new ATOM 0 HB2 LEU A 134 22.484 -2.107 -0.037 1.00 0.07 H new ATOM 0 HB3 LEU A 134 24.022 -1.317 -0.321 1.00 0.07 H new ATOM 0 HG LEU A 134 24.231 -2.367 -2.489 1.00 0.08 H new ATOM 0 HD11 LEU A 134 22.491 -3.725 -3.464 1.00 0.08 H new ATOM 0 HD12 LEU A 134 23.247 -4.508 -2.056 1.00 0.08 H new ATOM 0 HD13 LEU A 134 21.638 -3.763 -1.903 1.00 0.08 H new ATOM 0 HD21 LEU A 134 22.254 -1.283 -3.537 1.00 0.08 H new ATOM 0 HD22 LEU A 134 21.458 -1.225 -1.947 1.00 0.08 H new ATOM 0 HD23 LEU A 134 22.935 -0.276 -2.237 1.00 0.08 H new ATOM 2082 N GLY A 135 23.964 -2.953 2.620 1.00 0.09 N ATOM 2083 CA GLY A 135 24.402 -2.516 3.931 1.00 0.12 C ATOM 2084 C GLY A 135 25.633 -3.257 4.420 1.00 0.27 C ATOM 2085 O GLY A 135 26.430 -2.661 5.178 1.00 1.05 O ATOM 2086 OXT GLY A 135 25.816 -4.435 4.051 1.00 1.19 O ATOM 0 H GLY A 135 23.029 -3.359 2.598 1.00 0.09 H new ATOM 0 HA2 GLY A 135 24.616 -1.448 3.900 1.00 0.12 H new ATOM 0 HA3 GLY A 135 23.591 -2.658 4.645 1.00 0.12 H new