============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 88 rings ring int. center anis. iso. TYR 7 0.840 8.702 -28.879 102.501 -99.200 -91.000 TYR 30 0.840 -0.377 -8.983 77.858 -99.200 -91.000 PHE 40 1.000 1.974 -0.963 84.265 -99.200 -91.000 TYR 51 0.840 13.050 -0.935 85.338 -99.200 -91.000 PHE 52 1.000 8.475 -7.181 86.655 -99.200 -91.000 PHE 54 1.000 18.371 -5.637 85.167 -99.200 -91.000 PHE 55 1.000 15.445 -8.644 90.692 -99.200 -91.000 TYR 70 0.840 0.959 -13.205 87.462 -99.200 -91.000 TRP 71 1.040 -1.283 -4.605 81.661 -99.200 -91.000 TRP6 71 1.020 -3.332 -3.554 82.141 -99.200 -91.000 PHE 75 1.000 -5.051 -0.332 85.471 -99.200 -91.000 TYR 103 0.840 14.191 -13.508 93.873 -99.200 -91.000 PHE 108 1.000 16.073 -1.915 92.833 -99.200 -91.000 TYR 121 0.840 5.017 6.441 91.713 -99.200 -91.000 HIS 122 0.900 11.681 9.588 87.870 -99.200 -91.000 PHE 127 1.000 9.590 2.698 95.999 -99.200 -91.000 TYR 132 0.840 9.722 -16.504 105.203 -99.200 -91.000 TYR 161 0.840 33.812 -7.330 93.905 -99.200 -91.000 PHE 169 1.000 22.443 -4.965 107.087 -99.200 -91.000 TYR 175 0.840 15.656 -1.524 97.886 -99.200 -91.000 PHE 188 1.000 5.385 -5.449 110.158 -99.200 -91.000 TYR 198 0.840 8.755 6.672 115.434 -99.200 -91.000 PHE 206 1.000 2.916 0.008 106.683 -99.200 -91.000 TYR 214 0.840 1.380 -17.809 99.404 -99.200 -91.000 HIS 234 0.900 -2.927 5.805 101.667 -99.200 -91.000 PHE 235 1.000 -1.662 -3.977 105.053 -99.200 -91.000 PHE 247 1.000 -16.321 -28.287 99.903 -99.200 -91.000 PHE 250 1.000 -10.380 -19.857 89.475 -99.200 -91.000 HIS 257 0.900 -1.590 -24.719 91.581 -99.200 -91.000 PHE 258 1.000 -2.198 -20.756 95.245 -99.200 -91.000 TYR 271 0.840 -10.152 -12.256 107.588 -99.200 -91.000 PHE 281 1.000 -7.239 -4.519 105.352 -99.200 -91.000 PHE 286 1.000 -4.762 0.112 108.183 -99.200 -91.000 TYR 288 0.840 -11.431 6.928 107.532 -99.200 -91.000 PHE 295 1.000 -14.861 -8.495 84.158 -99.200 -91.000 TRP 298 1.040 -11.478 -6.334 81.621 -99.200 -91.000 TRP6 298 1.020 -9.452 -6.527 80.410 -99.200 -91.000 PHE 315 1.000 -8.961 -13.770 77.087 -99.200 -91.000 PHE 321 1.000 -9.602 -11.301 82.635 -99.200 -91.000 HIS 322 0.900 -16.770 -12.902 82.648 -99.200 -91.000 PHE 324 1.000 -7.045 -13.703 87.645 -99.200 -91.000 HIS 326 0.900 -16.453 -12.069 89.198 -99.200 -91.000 HIS 327 0.900 -12.703 -17.855 92.537 -99.200 -91.000 TYR 328 0.840 -5.869 -14.053 92.539 -99.200 -91.000 HIS 332 0.900 -5.840 2.729 98.651 -99.200 -91.000 TYR 336 0.840 -4.085 9.568 105.428 -99.200 -91.000 PHE 339 1.000 -5.960 8.517 99.479 -99.200 -91.000 PHE 341 1.000 -10.324 4.944 99.876 -99.200 -91.000 PHE 345 1.000 -7.055 6.658 91.240 -99.200 -91.000 PHE 347 1.000 -11.773 -0.971 92.916 -99.200 -91.000 TYR 358 0.840 -39.823 -29.543 84.565 -99.200 -91.000 PHE 371 1.000 -16.096 -22.933 75.244 -99.200 -91.000 PHE 382 1.000 -25.697 -38.417 64.564 -99.200 -91.000 TYR 383 0.840 -20.004 -32.179 71.795 -99.200 -91.000 TYR 390 0.840 -3.001 -29.773 72.403 -99.200 -91.000 HIS 401 0.900 -28.659 -45.979 76.780 -99.200 -91.000 TYR 402 0.840 -32.133 -45.649 84.221 -99.200 -91.000 HIS 424 0.900 -17.862 -26.511 66.337 -99.200 -91.000 PHE 426 1.000 -22.642 -31.205 63.607 -99.200 -91.000 HIS 445 0.900 -3.803 -16.692 65.905 -99.200 -91.000 TRP 452 1.040 -16.657 -27.779 55.994 -99.200 -91.000 TRP6 452 1.020 -15.542 -29.291 54.558 -99.200 -91.000 PHE 454 1.000 -21.626 -36.720 59.251 -99.200 -91.000 TRP 461 1.040 -17.508 -34.056 57.955 -99.200 -91.000 TRP6 461 1.020 -18.753 -32.396 59.094 -99.200 -91.000 HIS 469 0.900 -18.798 -10.042 56.826 -99.200 -91.000 PHE 472 1.000 -13.845 -16.639 67.683 -99.200 -91.000 HIS 474 0.900 -21.275 -19.238 64.960 -99.200 -91.000 TYR 499 0.840 -27.354 -22.084 54.619 -99.200 -91.000 PHE 506 1.000 -24.564 -18.452 55.163 -99.200 -91.000 PHE 515 1.000 -29.449 -7.007 72.582 -99.200 -91.000 PHE 516 1.000 -30.918 -7.854 67.845 -99.200 -91.000 PHE 527 1.000 -39.049 -19.416 66.653 -99.200 -91.000 PHE 541 1.000 -23.264 -6.249 73.922 -99.200 -91.000 PHE 554 1.000 -35.813 -14.630 68.248 -99.200 -91.000 TYR 556 0.840 -38.484 -17.208 60.459 -99.200 -91.000 HIS 573 0.900 -33.264 -11.283 87.938 -99.200 -91.000 PHE 576 1.000 -33.446 -12.812 82.818 -99.200 -91.000 TYR 579 0.840 -18.449 -14.684 77.067 -99.200 -91.000 TYR 585 0.840 -38.722 -21.385 74.461 -99.200 -91.000 PHE 603 1.000 -24.366 -16.743 87.105 -99.200 -91.000 TRP 629 1.040 -21.206 -25.903 95.639 -99.200 -91.000 TRP6 629 1.020 -21.319 -24.457 93.771 -99.200 -91.000 HIS 632 0.900 -20.092 -36.529 91.960 -99.200 -91.000 PHE 639 1.000 -23.491 -25.114 79.725 -99.200 -91.000 HIS 647 0.900 -29.776 -36.629 79.433 -99.200 -91.000 TYR 656 0.840 -4.589 -16.373 86.511 -99.200 -91.000 PHE 658 1.000 -4.538 -20.581 90.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zwaA1 GLN 16 HA 0.01 0.07 0.25 -0.75 4.36 3.95 2zwaA1 GLN 16 HB2 0.01 -0.20 0.18 -0.04 2.15 2.11 2zwaA1 GLN 16 HB3 0.01 0.06 0.02 -0.04 2.02 2.08 2zwaA1 GLN 16 HG2 0.01 0.04 0.07 -0.04 2.40 2.48 2zwaA1 GLN 16 HG3 0.01 0.00 0.08 -0.04 2.39 2.44 2zwaA1 GLN 16 HE21 0.01 0.03 0.02 -0.04 6.97 6.99 2zwaA1 GLN 16 HE22 0.00 0.02 0.03 -0.04 7.69 7.70 2zwaA1 GLU 17 H 0.02 0.21 0.16 -0.55 8.60 8.44 2zwaA1 GLU 17 HA 0.03 0.10 0.70 -0.75 4.29 4.37 2zwaA1 GLU 17 HB2 0.02 0.04 0.10 -0.04 2.09 2.21 2zwaA1 GLU 17 HB3 0.02 0.01 0.10 -0.04 1.99 2.08 2zwaA1 GLU 17 HG2 0.02 0.02 0.05 -0.04 2.34 2.40 2zwaA1 GLU 17 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 2zwaA1 ARG 18 H 0.02 0.21 -0.03 -0.55 8.46 8.10 2zwaA1 ARG 18 HA 0.03 0.08 0.53 -0.75 4.34 4.23 2zwaA1 ARG 18 HB2 0.00 0.08 0.08 -0.04 1.90 2.03 2zwaA1 ARG 18 HB3 0.01 0.05 -0.01 -0.04 1.80 1.81 2zwaA1 ARG 18 HG2 0.01 0.01 0.05 -0.04 1.67 1.70 2zwaA1 ARG 18 HG3 0.01 -0.05 0.07 -0.04 1.67 1.65 2zwaA1 ARG 18 HD2 -0.00 0.04 0.03 -0.04 3.22 3.24 2zwaA1 ARG 18 HD3 -0.00 0.02 0.01 -0.04 3.22 3.21 2zwaA1 ARG 19 H 0.02 0.21 -0.32 -0.55 8.46 7.82 2zwaA1 ARG 19 HA 0.05 0.09 0.46 -0.75 4.34 4.18 2zwaA1 ARG 19 HB2 0.01 0.03 0.10 -0.04 1.90 1.99 2zwaA1 ARG 19 HB3 0.03 0.21 0.13 -0.04 1.80 2.12 2zwaA1 ARG 19 HG2 0.05 -0.03 -0.22 -0.04 1.67 1.44 2zwaA1 ARG 19 HG3 0.04 0.01 0.04 -0.04 1.67 1.72 2zwaA1 ARG 19 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 2zwaA1 ARG 19 HD3 0.02 0.01 0.01 -0.04 3.22 3.23 2zwaA1 LYS 20 H 0.04 0.30 -0.20 -0.55 8.42 8.00 2zwaA1 LYS 20 HA 0.05 0.07 0.47 -0.75 4.32 4.16 2zwaA1 LYS 20 HB2 0.04 0.05 0.14 -0.04 1.87 2.06 2zwaA1 LYS 20 HB3 0.04 0.05 0.19 -0.04 1.79 2.03 2zwaA1 LYS 20 HG2 0.05 -0.02 -0.27 -0.04 1.46 1.18 2zwaA1 LYS 20 HG3 0.06 -0.02 0.05 -0.04 1.46 1.50 2zwaA1 LYS 20 HD2 0.05 0.02 0.02 -0.04 1.69 1.74 2zwaA1 LYS 20 HD3 0.04 0.02 0.03 -0.04 1.68 1.72 2zwaA1 LYS 20 HE2 0.08 -0.02 -0.02 -0.04 2.99 2.99 2zwaA1 LYS 20 HE3 0.09 -0.03 -0.01 -0.04 2.99 3.00 2zwaA1 LYS 21 H 0.04 0.58 -0.11 -0.55 8.42 8.38 2zwaA1 LYS 21 HA -0.02 -0.03 0.47 -0.75 4.32 3.99 2zwaA1 LYS 21 HB2 0.02 0.02 0.16 -0.04 1.87 2.04 2zwaA1 LYS 21 HB3 0.04 0.10 0.19 -0.04 1.79 2.08 2zwaA1 LYS 21 HG2 -0.01 -0.03 -0.12 -0.04 1.46 1.27 2zwaA1 LYS 21 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.42 2zwaA1 LYS 21 HD2 0.03 -0.00 0.02 -0.04 1.69 1.70 2zwaA1 LYS 21 HD3 0.03 0.03 -0.05 -0.04 1.68 1.66 2zwaA1 LYS 21 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 2zwaA1 LYS 21 HE3 0.02 0.02 -0.01 -0.04 2.99 2.99 2zwaA1 TYR 22 H 0.14 0.53 -0.21 -0.55 8.29 8.21 2zwaA1 TYR 22 HA -0.04 0.01 0.46 -0.75 4.56 4.23 2zwaA1 TYR 22 HB2 -0.02 -0.01 0.13 -0.04 3.06 3.13 2zwaA1 TYR 22 HB3 -0.02 0.10 0.20 -0.04 2.98 3.22 2zwaA1 TYR 22 HD2 -0.02 -0.00 -0.04 -0.04 7.15 7.04 2zwaA1 TYR 22 HE2 -0.02 0.02 -0.00 -0.04 6.85 6.81 2zwaA1 ALA 23 H 0.10 0.53 -0.08 -0.55 8.40 8.40 2zwaA1 ALA 23 HA -0.09 0.15 0.51 -0.75 4.34 4.15 2zwaA1 ALA 23 HB3 0.05 0.01 0.16 -0.04 1.41 1.59 2zwaA1 ASP 24 H -0.08 0.59 -0.15 -0.55 8.40 8.22 2zwaA1 ASP 24 HA -0.17 -0.01 0.45 -0.75 4.63 4.15 2zwaA1 ASP 24 HB2 -0.19 0.15 0.25 -0.04 2.71 2.88 2zwaA1 ASP 24 HB3 -0.69 -0.15 0.06 -0.04 2.70 1.88 2zwaA1 LEU 25 H -0.21 0.62 -0.03 -0.55 8.37 8.20 2zwaA1 LEU 25 HA -0.23 -0.08 0.50 -0.75 4.35 3.79 2zwaA1 LEU 25 HB2 -0.19 0.13 0.18 -0.04 1.64 1.72 2zwaA1 LEU 25 HB3 -0.14 -0.02 0.05 -0.04 1.64 1.49 2zwaA1 LEU 25 HG -0.14 0.07 0.13 -0.04 1.64 1.66 2zwaA1 LEU 25 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 2zwaA1 LEU 25 HD23 -0.10 -0.03 0.02 -0.04 0.89 0.74 2zwaA1 ALA 26 H -0.36 0.60 -0.12 -0.55 8.40 7.96 2zwaA1 ALA 26 HA -0.24 -0.01 0.54 -0.75 4.34 3.87 2zwaA1 ALA 26 HB3 -0.37 0.07 0.18 -0.04 1.41 1.25 2zwaA1 ILE 27 H -0.20 0.43 -0.13 -0.55 8.25 7.79 2zwaA1 ILE 27 HA -0.35 0.09 0.62 -0.75 4.18 3.79 2zwaA1 ILE 27 HB -0.06 0.04 0.26 -0.04 1.89 2.09 2zwaA1 ILE 27 HG12 -0.23 -0.03 0.10 -0.04 1.49 1.29 2zwaA1 ILE 27 HG13 -0.12 0.19 0.15 -0.04 1.21 1.39 2zwaA1 ILE 27 HG23 -0.07 -0.04 -0.01 -0.04 0.93 0.77 2zwaA1 ILE 27 HD13 0.07 -0.04 -0.00 -0.04 0.88 0.87 2zwaA1 GLN 28 H -0.20 0.57 0.04 -0.55 8.47 8.34 2zwaA1 GLN 28 HA -0.03 -0.05 0.55 -0.75 4.36 4.08 2zwaA1 GLN 28 HB2 -0.16 0.17 0.22 -0.04 2.15 2.34 2zwaA1 GLN 28 HB3 -0.08 -0.06 0.07 -0.04 2.02 1.92 2zwaA1 GLN 28 HG2 0.07 -0.13 0.12 -0.04 2.40 2.42 2zwaA1 GLN 28 HG3 -0.32 0.12 0.14 -0.04 2.39 2.30 2zwaA1 GLN 28 HE21 -0.43 -0.07 -0.06 -0.04 6.97 6.37 2zwaA1 GLN 28 HE22 -1.27 0.10 -0.11 -0.04 7.69 6.36 2zwaA1 GLY 29 H -0.14 0.50 -0.35 -0.55 8.43 7.89 2zwaA1 GLY 29 HA2 -0.07 -0.04 0.44 -0.51 4.01 3.83 2zwaA1 GLY 29 HA3 -0.08 0.13 0.34 -0.51 4.01 3.89 2zwaA1 THR 30 H -0.12 0.47 -0.34 -0.55 8.28 7.75 2zwaA1 THR 30 HA 0.02 0.04 0.54 -0.75 4.39 4.24 2zwaA1 THR 30 HB 0.18 -0.07 0.15 -0.04 4.32 4.54 2zwaA1 THR 30 HG23 -0.30 0.04 0.16 -0.04 1.22 1.08 2zwaA1 ASN 31 H -0.05 0.43 -0.25 -0.55 8.53 8.11 2zwaA1 ASN 31 HA 0.02 0.02 0.52 -0.75 4.76 4.57 2zwaA1 ASN 31 HB2 -0.07 -0.01 0.18 -0.04 2.88 2.94 2zwaA1 ASN 31 HB3 -0.18 0.35 0.24 -0.04 2.79 3.16 2zwaA1 ASN 31 HD21 -1.74 0.01 -0.04 -0.04 7.03 5.22 2zwaA1 ASN 31 HD22 -0.72 0.13 -0.04 -0.04 7.74 7.06 2zwaA1 ASN 32 H -0.05 0.37 -0.24 -0.55 8.53 8.06 2zwaA1 ASN 32 HA 0.03 0.04 0.49 -0.75 4.76 4.56 2zwaA1 ASN 32 HB2 0.00 0.19 0.16 -0.04 2.88 3.19 2zwaA1 ASN 32 HB3 0.03 -0.03 0.06 -0.04 2.79 2.80 2zwaA1 ASN 32 HD21 0.00 -0.05 0.05 -0.04 7.03 7.00 2zwaA1 ASN 32 HD22 -0.01 0.05 0.11 -0.04 7.74 7.86 2zwaA1 SER 33 H 0.03 0.34 -0.21 -0.55 8.46 8.07 2zwaA1 SER 33 HA 0.01 0.05 0.49 -0.75 4.49 4.29 2zwaA1 SER 33 HB2 0.06 0.01 0.11 -0.04 3.95 4.09 2zwaA1 SER 33 HB3 0.11 0.18 0.22 -0.04 3.93 4.40 2zwaA1 SER 34 H 0.10 0.47 0.03 -0.55 8.46 8.52 2zwaA1 SER 34 HA 0.06 0.03 0.41 -0.75 4.49 4.24 2zwaA1 SER 34 HB2 0.28 -0.03 0.03 -0.04 3.95 4.18 2zwaA1 SER 34 HB3 0.29 0.04 0.09 -0.04 3.93 4.31 2zwaA1 ILE 35 H 0.04 0.63 -0.10 -0.55 8.25 8.28 2zwaA1 ILE 35 HA 0.08 -0.00 0.41 -0.75 4.18 3.91 2zwaA1 ILE 35 HB 0.11 -0.02 0.12 -0.04 1.89 2.05 2zwaA1 ILE 35 HG12 0.35 0.10 -0.07 -0.04 1.49 1.83 2zwaA1 ILE 35 HG13 0.30 -0.06 -0.04 -0.04 1.21 1.37 2zwaA1 ILE 35 HG23 0.17 0.05 -0.00 -0.04 0.93 1.12 2zwaA1 ILE 35 HD13 0.26 -0.04 -0.15 -0.04 0.88 0.91 2zwaA1 ALA 36 H -0.01 0.43 -0.29 -0.55 8.40 7.99 2zwaA1 ALA 36 HA -0.01 0.04 0.43 -0.75 4.34 4.04 2zwaA1 ALA 36 HB3 -0.03 0.04 0.10 -0.04 1.41 1.49 2zwaA1 SER 37 H -0.25 0.53 -0.16 -0.55 8.46 8.03 2zwaA1 SER 37 HA -0.33 -0.01 0.41 -0.75 4.49 3.81 2zwaA1 SER 37 HB2 -1.42 0.10 0.10 -0.04 3.95 2.69 2zwaA1 SER 37 HB3 -1.35 -0.08 -0.02 -0.04 3.93 2.43 2zwaA1 LYS 38 H -0.34 0.57 -0.20 -0.55 8.42 7.89 2zwaA1 LYS 38 HA -0.32 0.02 0.48 -0.75 4.32 3.74 2zwaA1 LYS 38 HB2 -0.50 0.12 0.15 -0.04 1.87 1.59 2zwaA1 LYS 38 HB3 -1.42 -0.07 0.02 -0.04 1.79 0.28 2zwaA1 LYS 38 HG2 -0.00 -0.03 0.00 -0.04 1.46 1.39 2zwaA1 LYS 38 HG3 -0.01 0.18 0.05 -0.04 1.46 1.64 2zwaA1 LYS 38 HD2 0.13 -0.01 -0.08 -0.04 1.69 1.70 2zwaA1 LYS 38 HD3 0.11 -0.04 -0.03 -0.04 1.68 1.68 2zwaA1 LYS 38 HE2 0.11 -0.01 -0.07 -0.04 2.99 2.99 2zwaA1 LYS 38 HE3 0.22 0.00 -0.06 -0.04 2.99 3.11 2zwaA1 ARG 39 H -0.24 0.61 -0.17 -0.55 8.46 8.11 2zwaA1 ARG 39 HA -0.07 -0.09 0.48 -0.75 4.34 3.90 2zwaA1 ARG 39 HB2 0.08 0.03 0.01 -0.04 1.90 1.98 2zwaA1 ARG 39 HB3 -0.03 0.16 0.15 -0.04 1.80 2.03 2zwaA1 ARG 39 HG2 0.03 0.12 -0.08 -0.04 1.67 1.70 2zwaA1 ARG 39 HG3 -0.00 -0.03 -0.23 -0.04 1.67 1.37 2zwaA1 ARG 39 HD2 0.06 -0.09 0.02 -0.04 3.22 3.17 2zwaA1 ARG 39 HD3 0.11 -0.11 -0.30 -0.04 3.22 2.87 2zwaA1 SER 40 H -0.14 0.51 -0.25 -0.55 8.46 8.03 2zwaA1 SER 40 HA -0.03 0.15 0.50 -0.75 4.49 4.36 2zwaA1 SER 40 HB2 -0.10 0.00 -0.11 -0.04 3.95 3.70 2zwaA1 SER 40 HB3 -0.15 0.17 0.07 -0.04 3.93 3.98 2zwaA1 VAL 41 H -0.13 0.42 -0.26 -0.55 8.24 7.72 2zwaA1 VAL 41 HA 0.01 -0.01 0.55 -0.75 4.13 3.92 2zwaA1 VAL 41 HB -0.07 0.17 0.14 -0.04 2.12 2.32 2zwaA1 VAL 41 HG13 0.19 -0.01 -0.09 -0.04 0.97 1.02 2zwaA1 VAL 41 HG23 -0.15 0.01 0.01 -0.04 0.95 0.78 2zwaA1 GLU 42 H -0.03 0.49 -0.05 -0.55 8.60 8.46 2zwaA1 GLU 42 HA 0.20 0.03 0.53 -0.75 4.29 4.28 2zwaA1 GLU 42 HB2 0.23 -0.03 0.15 -0.04 2.09 2.40 2zwaA1 GLU 42 HB3 0.10 0.13 0.19 -0.04 1.99 2.36 2zwaA1 GLU 42 HG2 0.11 0.09 -0.14 -0.04 2.34 2.35 2zwaA1 GLU 42 HG3 0.22 0.10 0.12 -0.04 2.34 2.74 2zwaA1 LEU 43 H 0.05 0.43 -0.30 -0.55 8.37 8.00 2zwaA1 LEU 43 HA 0.05 0.04 0.46 -0.75 4.35 4.14 2zwaA1 LEU 43 HB2 0.03 0.13 0.23 -0.04 1.64 1.98 2zwaA1 LEU 43 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.58 2zwaA1 LEU 43 HG 0.02 -0.01 0.02 -0.04 1.64 1.64 2zwaA1 LEU 43 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 2zwaA1 LEU 43 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2zwaA1 LEU 44 H 0.13 0.32 -0.02 -0.55 8.37 8.25 2zwaA1 LEU 44 HA 0.05 0.17 0.76 -0.75 4.35 4.58 2zwaA1 LEU 44 HB2 0.08 -0.05 0.05 -0.04 1.64 1.68 2zwaA1 LEU 44 HB3 0.24 0.01 0.15 -0.04 1.64 2.01 2zwaA1 LEU 44 HG -0.01 0.05 -0.24 -0.04 1.64 1.40 2zwaA1 LEU 44 HD13 -0.02 0.01 0.05 -0.04 0.93 0.93 2zwaA1 LEU 44 HD23 0.13 -0.04 -0.05 -0.04 0.89 0.90 2zwaA1 TYR 45 H 0.36 0.30 0.18 -0.55 8.29 8.57 2zwaA1 TYR 45 HA -0.01 0.12 0.46 -0.75 4.56 4.38 2zwaA1 TYR 45 HB2 0.17 0.11 0.24 -0.04 3.06 3.53 2zwaA1 TYR 45 HB3 0.11 -0.00 -0.05 -0.04 2.98 3.00 2zwaA1 TYR 45 HD2 -0.12 -0.03 -0.03 -0.04 7.15 6.93 2zwaA1 TYR 45 HE2 -0.07 -0.02 -0.09 -0.04 6.85 6.63 2zwaA1 LEU 46 H 0.25 0.38 0.10 -0.55 8.37 8.55 2zwaA1 LEU 46 HA 0.19 0.02 0.28 -0.75 4.35 4.10 2zwaA1 LEU 46 HB2 0.19 0.16 0.20 -0.04 1.64 2.15 2zwaA1 LEU 46 HB3 0.21 0.04 0.16 -0.04 1.64 2.01 2zwaA1 LEU 46 HG 0.32 0.05 -0.01 -0.04 1.64 1.96 2zwaA1 LEU 46 HD13 0.38 -0.00 0.06 -0.04 0.93 1.33 2zwaA1 LEU 46 HD23 0.50 -0.00 -0.05 -0.04 0.89 1.29 2zwaA1 PRO 47 HA 0.04 0.02 0.47 -0.51 4.44 4.46 2zwaA1 PRO 47 HB2 0.01 0.08 -0.09 -0.04 2.28 2.24 2zwaA1 PRO 47 HB3 0.02 -0.08 0.10 -0.04 2.02 2.02 2zwaA1 PRO 47 HG2 0.04 0.26 -0.01 -0.04 2.03 2.28 2zwaA1 PRO 47 HG3 0.05 -0.06 0.02 -0.04 2.03 2.00 2zwaA1 PRO 47 HD2 0.08 0.08 -0.86 -0.04 3.68 2.94 2zwaA1 PRO 47 HD3 0.11 0.26 -0.09 -0.04 3.65 3.89 2zwaA1 LYS 48 H 0.01 0.56 -0.53 -0.55 8.42 7.91 2zwaA1 LYS 48 HA -0.04 0.11 0.81 -0.75 4.32 4.45 2zwaA1 LYS 48 HB2 -0.13 0.13 0.13 -0.04 1.87 1.96 2zwaA1 LYS 48 HB3 -0.12 -0.08 0.13 -0.04 1.79 1.69 2zwaA1 LYS 48 HG2 -0.06 -0.08 -0.00 -0.04 1.46 1.27 2zwaA1 LYS 48 HG3 -0.04 -0.07 -0.24 -0.04 1.46 1.07 2zwaA1 LYS 48 HD2 -0.14 0.10 0.13 -0.04 1.69 1.74 2zwaA1 LYS 48 HD3 -0.11 0.01 0.11 -0.04 1.68 1.65 2zwaA1 LYS 48 HE2 -0.04 -0.11 0.02 -0.04 2.99 2.81 2zwaA1 LYS 48 HE3 -0.04 0.11 0.09 -0.04 2.99 3.11 2zwaA1 LEU 49 H 0.00 0.42 -0.15 -0.55 8.37 8.10 2zwaA1 LEU 49 HA -0.08 0.06 0.85 -0.75 4.35 4.43 2zwaA1 LEU 49 HB2 0.04 0.07 -0.01 -0.04 1.64 1.69 2zwaA1 LEU 49 HB3 -0.03 -0.11 -0.17 -0.04 1.64 1.29 2zwaA1 LEU 49 HG -0.08 0.16 -0.23 -0.04 1.64 1.44 2zwaA1 LEU 49 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.72 2zwaA1 LEU 49 HD23 -0.25 -0.00 -0.13 -0.04 0.89 0.47 2zwaA1 SER 50 H -0.05 0.07 0.08 -0.55 8.46 8.02 2zwaA1 SER 50 HA -0.01 0.20 0.35 -0.75 4.49 4.28 2zwaA1 SER 50 HB2 -0.01 -0.03 0.11 -0.04 3.95 3.98 2zwaA1 SER 50 HB3 -0.03 0.12 0.09 -0.04 3.93 4.06 2zwaA1 SER 51 H 0.01 0.18 0.11 -0.55 8.46 8.21 2zwaA1 SER 51 HA 0.03 0.07 0.25 -0.75 4.49 4.08 2zwaA1 SER 51 HB2 0.02 0.06 0.08 -0.04 3.95 4.07 2zwaA1 SER 51 HB3 0.02 -0.03 0.05 -0.04 3.93 3.92 2zwaA1 ALA 52 H -0.00 -0.03 -0.69 -0.55 8.40 7.13 2zwaA1 ALA 52 HA 0.03 0.09 0.38 -0.75 4.34 4.07 2zwaA1 ALA 52 HB3 -0.00 -0.01 -0.02 -0.04 1.41 1.34 2zwaA1 ASN 53 H -0.02 0.44 -0.19 -0.55 8.53 8.22 2zwaA1 ASN 53 HA -0.09 0.20 0.82 -0.75 4.76 4.93 2zwaA1 ASN 53 HB2 0.00 -0.08 -0.03 -0.04 2.88 2.73 2zwaA1 ASN 53 HB3 0.15 0.03 0.15 -0.04 2.79 3.08 2zwaA1 ASN 53 HD21 0.41 -0.01 -0.01 -0.04 7.03 7.38 2zwaA1 ASN 53 HD22 0.02 0.00 0.03 -0.04 7.74 7.75 2zwaA1 ASN 54 H -0.04 0.23 -0.28 -0.55 8.53 7.89 2zwaA1 ASN 54 HA 0.03 0.21 0.41 -0.75 4.76 4.66 2zwaA1 ASN 54 HB2 0.03 0.00 -0.20 -0.04 2.88 2.68 2zwaA1 ASN 54 HB3 0.08 -0.21 -0.25 -0.04 2.79 2.37 2zwaA1 ASN 54 HD21 0.05 0.09 -0.09 -0.04 7.03 7.04 2zwaA1 ASN 54 HD22 0.05 -0.18 -0.20 -0.04 7.74 7.37 2zwaA1 PHE 55 H -0.08 0.11 -0.22 -0.55 8.34 7.60 2zwaA1 PHE 55 HA 0.11 0.06 0.24 -0.75 4.62 4.27 2zwaA1 PHE 55 HB2 0.18 0.23 0.15 -0.04 3.15 3.67 2zwaA1 PHE 55 HB3 0.10 -0.05 -0.01 -0.04 3.06 3.06 2zwaA1 PHE 55 HD2 0.15 0.03 -0.12 -0.04 7.28 7.29 2zwaA1 PHE 55 HE2 -0.07 -0.01 -0.10 -0.04 7.38 7.15 2zwaA1 PHE 55 HZ -0.31 -0.04 -0.18 -0.04 7.32 6.74 2zwaA1 GLN 56 H 0.21 0.20 -1.02 -0.55 8.47 7.31 2zwaA1 GLN 56 HA 0.25 0.13 0.80 -0.75 4.36 4.78 2zwaA1 GLN 56 HB2 0.28 0.13 0.14 -0.04 2.15 2.65 2zwaA1 GLN 56 HB3 0.29 0.01 0.06 -0.04 2.02 2.33 2zwaA1 GLN 56 HG2 0.46 -0.01 -0.17 -0.04 2.40 2.64 2zwaA1 GLN 56 HG3 0.31 0.01 -0.62 -0.04 2.39 2.05 2zwaA1 GLN 56 HE21 0.36 -0.22 0.10 -0.04 6.97 7.18 2zwaA1 GLN 56 HE22 0.27 0.52 0.14 -0.04 7.69 8.57 2zwaA1 MET 57 H 0.15 0.12 0.08 -0.55 8.47 8.28 2zwaA1 MET 57 HA 0.09 0.24 0.87 -0.75 4.52 4.97 2zwaA1 MET 57 HB2 0.09 0.03 -0.42 -0.04 2.15 1.81 2zwaA1 MET 57 HB3 0.08 -0.08 -0.12 -0.04 2.03 1.87 2zwaA1 MET 57 HG2 0.06 0.08 -0.18 -0.04 2.63 2.54 2zwaA1 MET 57 HG3 0.06 0.09 -0.61 -0.04 2.56 2.05 2zwaA1 MET 57 HE3 0.05 -0.00 -0.09 -0.04 2.10 2.02 2zwaA1 ASP 58 H 0.06 0.62 0.16 -0.55 8.40 8.69 2zwaA1 ASP 58 HA 0.08 0.42 0.98 -0.75 4.63 5.36 2zwaA1 ASP 58 HB2 0.05 -0.04 0.25 -0.04 2.71 2.93 2zwaA1 ASP 58 HB3 0.06 0.06 0.02 -0.04 2.70 2.79 2zwaA1 LYS 59 H 0.05 0.23 0.22 -0.55 8.42 8.37 2zwaA1 LYS 59 HA 0.05 0.12 0.29 -0.75 4.32 4.02 2zwaA1 LYS 59 HB2 0.04 0.03 0.14 -0.04 1.87 2.04 2zwaA1 LYS 59 HB3 0.05 0.07 0.15 -0.04 1.79 2.02 2zwaA1 LYS 59 HG2 0.04 -0.05 0.13 -0.04 1.46 1.54 2zwaA1 LYS 59 HG3 0.03 0.02 -0.14 -0.04 1.46 1.32 2zwaA1 LYS 59 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 2zwaA1 LYS 59 HD3 0.04 0.05 0.04 -0.04 1.68 1.77 2zwaA1 LYS 59 HE2 0.02 -0.01 0.01 -0.04 2.99 2.98 2zwaA1 LYS 59 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2zwaA1 ASN 60 H 0.03 0.00 -0.40 -0.55 8.53 7.62 2zwaA1 ASN 60 HA 0.02 0.25 0.84 -0.75 4.76 5.12 2zwaA1 ASN 60 HB2 0.02 -0.04 0.06 -0.04 2.88 2.87 2zwaA1 ASN 60 HB3 0.02 0.05 0.18 -0.04 2.79 2.99 2zwaA1 ASN 60 HD21 0.02 0.03 -0.02 -0.04 7.03 7.01 2zwaA1 ASN 60 HD22 0.02 -0.00 0.00 -0.04 7.74 7.72 2zwaA1 ASN 61 H 0.03 0.43 -0.34 -0.55 8.53 8.11 2zwaA1 ASN 61 HA 0.03 0.05 0.23 -0.75 4.76 4.33 2zwaA1 ASN 61 HB2 0.02 0.19 -0.37 -0.04 2.88 2.67 2zwaA1 ASN 61 HB3 0.02 0.00 0.15 -0.04 2.79 2.91 2zwaA1 ASN 61 HD21 0.01 -0.04 -0.03 -0.04 7.03 6.94 2zwaA1 ASN 61 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 2zwaA1 LYS 62 H 0.03 -0.12 -0.56 -0.55 8.42 7.21 2zwaA1 LYS 62 HA 0.02 0.18 0.72 -0.75 4.32 4.49 2zwaA1 LYS 62 HB2 0.02 -0.15 -0.00 -0.04 1.87 1.70 2zwaA1 LYS 62 HB3 0.01 0.11 -0.01 -0.04 1.79 1.86 2zwaA1 LYS 62 HG2 0.01 0.06 -0.03 -0.04 1.46 1.46 2zwaA1 LYS 62 HG3 0.01 0.10 -0.10 -0.04 1.46 1.43 2zwaA1 LYS 62 HD2 0.01 -0.07 -0.02 -0.04 1.69 1.57 2zwaA1 LYS 62 HD3 0.01 0.03 -0.01 -0.04 1.68 1.66 2zwaA1 LYS 62 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 2zwaA1 LYS 62 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 2zwaA1 LEU 63 H 0.03 0.14 0.17 -0.55 8.37 8.16 2zwaA1 LEU 63 HA 0.07 0.17 0.56 -0.75 4.35 4.40 2zwaA1 LEU 63 HB2 0.05 0.04 0.11 -0.04 1.64 1.80 2zwaA1 LEU 63 HB3 0.03 -0.08 0.05 -0.04 1.64 1.60 2zwaA1 LEU 63 HG 0.08 0.20 0.00 -0.04 1.64 1.89 2zwaA1 LEU 63 HD13 0.12 0.07 0.02 -0.04 0.93 1.10 2zwaA1 LEU 63 HD23 0.08 -0.04 -0.06 -0.04 0.89 0.83 2zwaA1 LEU 64 H 0.08 0.57 0.16 -0.55 8.37 8.64 2zwaA1 LEU 64 HA -0.07 0.12 0.75 -0.75 4.35 4.39 2zwaA1 LEU 64 HB2 0.14 -0.03 -0.19 -0.04 1.64 1.52 2zwaA1 LEU 64 HB3 -0.20 0.01 -0.10 -0.04 1.64 1.31 2zwaA1 LEU 64 HG 0.06 0.01 -0.32 -0.04 1.64 1.35 2zwaA1 LEU 64 HD13 0.16 0.01 -0.42 -0.04 0.93 0.63 2zwaA1 LEU 64 HD23 0.00 0.01 -0.11 -0.04 0.89 0.75 2zwaA1 GLU 65 H -0.29 0.21 0.09 -0.55 8.60 8.06 2zwaA1 GLU 65 HA -0.04 0.18 0.91 -0.75 4.29 4.59 2zwaA1 GLU 65 HB2 -0.24 0.02 0.02 -0.04 2.09 1.85 2zwaA1 GLU 65 HB3 -0.16 -0.15 -0.03 -0.04 1.99 1.61 2zwaA1 GLU 65 HG2 0.01 0.10 -0.12 -0.04 2.34 2.29 2zwaA1 GLU 65 HG3 -0.05 0.01 -0.44 -0.04 2.34 1.82 2zwaA1 TYR 66 H 0.10 0.01 0.16 -0.55 8.29 8.02 2zwaA1 TYR 66 HA 0.04 0.24 0.85 -0.75 4.56 4.93 2zwaA1 TYR 66 HB2 -0.27 -0.01 -0.03 -0.04 3.06 2.71 2zwaA1 TYR 66 HB3 -0.01 0.03 -0.02 -0.04 2.98 2.94 2zwaA1 TYR 66 HD2 0.08 -0.01 -0.17 -0.04 7.15 7.02 2zwaA1 TYR 66 HE2 0.08 0.03 -0.19 -0.04 6.85 6.73 2zwaA1 PHE 67 H 0.22 0.05 0.15 -0.55 8.34 8.20 2zwaA1 PHE 67 HA 0.26 0.17 0.45 -0.75 4.62 4.74 2zwaA1 PHE 67 HB2 0.07 0.00 0.07 -0.04 3.15 3.25 2zwaA1 PHE 67 HB3 0.09 0.08 0.01 -0.04 3.06 3.20 2zwaA1 PHE 67 HD2 0.10 0.01 0.02 -0.04 7.28 7.38 2zwaA1 PHE 67 HE2 0.04 0.03 -0.03 -0.04 7.38 7.38 2zwaA1 PHE 67 HZ -0.02 0.02 -0.05 -0.04 7.32 7.23 2zwaA1 LYS 68 H -0.03 -0.00 -0.32 -0.55 8.42 7.52 2zwaA1 LYS 68 HA -0.02 0.13 0.32 -0.75 4.32 3.99 2zwaA1 LYS 68 HB2 -0.19 0.08 -0.03 -0.04 1.87 1.68 2zwaA1 LYS 68 HB3 -0.15 -0.02 -0.02 -0.04 1.79 1.56 2zwaA1 LYS 68 HG2 -0.70 -0.14 -0.35 -0.04 1.46 0.24 2zwaA1 LYS 68 HG3 -1.03 0.09 -0.34 -0.04 1.46 0.13 2zwaA1 LYS 68 HD2 -0.29 0.03 -0.10 -0.04 1.69 1.28 2zwaA1 LYS 68 HD3 -0.30 -0.03 -0.10 -0.04 1.68 1.20 2zwaA1 LYS 68 HE2 -0.73 0.12 -0.07 -0.04 2.99 2.27 2zwaA1 LYS 68 HE3 -0.82 0.00 -0.11 -0.04 2.99 2.02 2zwaA1 PHE 69 H -0.25 0.27 -0.54 -0.55 8.34 7.27 2zwaA1 PHE 69 HA -0.22 0.07 0.31 -0.75 4.62 4.03 2zwaA1 PHE 69 HB2 -0.55 0.12 0.01 -0.04 3.15 2.68 2zwaA1 PHE 69 HB3 -0.67 -0.00 0.01 -0.04 3.06 2.36 2zwaA1 PHE 69 HD2 -0.14 0.08 0.01 -0.04 7.28 7.19 2zwaA1 PHE 69 HE2 -0.14 0.03 -0.00 -0.04 7.38 7.22 2zwaA1 PHE 69 HZ -0.14 -0.02 -0.02 -0.04 7.32 7.10 2zwaA1 PHE 70 H 0.21 0.46 -0.41 -0.55 8.34 8.05 2zwaA1 PHE 70 HA -0.04 0.17 0.70 -0.75 4.62 4.70 2zwaA1 PHE 70 HB2 0.16 0.05 0.03 -0.04 3.15 3.35 2zwaA1 PHE 70 HB3 0.14 -0.10 0.11 -0.04 3.06 3.17 2zwaA1 PHE 70 HD2 -0.18 -0.00 -0.02 -0.04 7.28 7.04 2zwaA1 PHE 70 HE2 -0.16 -0.04 -0.04 -0.04 7.38 7.10 2zwaA1 PHE 70 HZ -0.36 -0.04 -0.10 -0.04 7.32 6.78 2zwaA1 VAL 71 H 0.10 0.35 -0.24 -0.55 8.24 7.90 2zwaA1 VAL 71 HA 0.13 0.17 0.90 -0.75 4.13 4.57 2zwaA1 VAL 71 HB 0.09 -0.01 0.01 -0.04 2.12 2.16 2zwaA1 VAL 71 HG13 0.04 -0.03 -0.07 -0.04 0.97 0.87 2zwaA1 VAL 71 HG23 0.18 0.01 -0.32 -0.04 0.95 0.77 2zwaA1 PRO 72 HA 0.01 0.11 0.28 -0.51 4.44 4.33 2zwaA1 PRO 72 HB2 0.02 0.00 -0.05 -0.04 2.28 2.21 2zwaA1 PRO 72 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 2zwaA1 PRO 72 HG2 0.05 0.01 0.04 -0.04 2.03 2.09 2zwaA1 PRO 72 HG3 0.05 0.06 -0.00 -0.04 2.03 2.10 2zwaA1 PRO 72 HD2 0.05 0.07 0.16 -0.04 3.68 3.92 2zwaA1 PRO 72 HD3 0.10 0.24 0.23 -0.04 3.65 4.18 2zwaA1 LYS 73 H 0.02 0.15 -0.24 -0.55 8.42 7.79 2zwaA1 LYS 73 HA -0.00 0.15 0.84 -0.75 4.32 4.56 2zwaA1 LYS 73 HB2 0.00 0.01 -0.08 -0.04 1.87 1.77 2zwaA1 LYS 73 HB3 -0.00 0.01 0.07 -0.04 1.79 1.83 2zwaA1 LYS 73 HG2 0.00 0.08 -0.16 -0.04 1.46 1.35 2zwaA1 LYS 73 HG3 0.01 -0.14 -0.49 -0.04 1.46 0.79 2zwaA1 LYS 73 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.58 2zwaA1 LYS 73 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 2zwaA1 LYS 73 HE2 0.00 0.01 -0.05 -0.04 2.99 2.92 2zwaA1 LYS 73 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 2zwaA1 LYS 74 H -0.01 0.09 0.10 -0.55 8.42 8.05 2zwaA1 LYS 74 HA -0.01 0.06 0.54 -0.75 4.32 4.16 2zwaA1 LYS 74 HB2 -0.01 -0.04 0.12 -0.04 1.87 1.91 2zwaA1 LYS 74 HB3 -0.01 0.02 -0.12 -0.04 1.79 1.64 2zwaA1 LYS 74 HG2 -0.01 -0.00 0.01 -0.04 1.46 1.41 2zwaA1 LYS 74 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 2zwaA1 LYS 74 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.60 2zwaA1 LYS 74 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.63 2zwaA1 LYS 74 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.95 2zwaA1 LYS 74 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 2zwaA1 ILE 75 H -0.01 0.19 0.12 -0.55 8.25 8.00 2zwaA1 ILE 75 HA -0.02 0.18 0.94 -0.75 4.18 4.53 2zwaA1 ILE 75 HB -0.04 -0.05 -0.00 -0.04 1.89 1.75 2zwaA1 ILE 75 HG12 -0.01 0.21 -0.29 -0.04 1.49 1.36 2zwaA1 ILE 75 HG13 -0.02 -0.05 -0.00 -0.04 1.21 1.10 2zwaA1 ILE 75 HG23 -0.07 -0.01 -0.19 -0.04 0.93 0.62 2zwaA1 ILE 75 HD13 -0.01 0.02 -0.12 -0.04 0.88 0.73 2zwaA1 LYS 76 H -0.03 0.24 0.12 -0.55 8.42 8.19 2zwaA1 LYS 76 HA -0.03 0.16 0.70 -0.75 4.32 4.40 2zwaA1 LYS 76 HB2 -0.02 -0.03 0.02 -0.04 1.87 1.80 2zwaA1 LYS 76 HB3 -0.02 0.02 -0.04 -0.04 1.79 1.72 2zwaA1 LYS 76 HG2 -0.01 0.07 0.06 -0.04 1.46 1.54 2zwaA1 LYS 76 HG3 -0.01 -0.00 -0.37 -0.04 1.46 1.03 2zwaA1 LYS 76 HD2 -0.01 -0.03 -0.08 -0.04 1.69 1.52 2zwaA1 LYS 76 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.57 2zwaA1 LYS 76 HE2 -0.01 0.05 -0.03 -0.04 2.99 2.96 2zwaA1 LYS 76 HE3 -0.01 -0.00 -0.08 -0.04 2.99 2.86 2zwaA1 ARG 77 H -0.04 0.25 0.11 -0.55 8.46 8.24 2zwaA1 ARG 77 HA -0.08 0.18 0.81 -0.75 4.34 4.50 2zwaA1 ARG 77 HB2 -0.10 0.02 -0.06 -0.04 1.90 1.72 2zwaA1 ARG 77 HB3 -0.15 -0.12 0.08 -0.04 1.80 1.58 2zwaA1 ARG 77 HG2 -0.12 -0.07 -0.50 -0.04 1.67 0.95 2zwaA1 ARG 77 HG3 -0.20 0.02 -0.11 -0.04 1.67 1.33 2zwaA1 ARG 77 HD2 -0.14 -0.07 0.01 -0.04 3.22 2.97 2zwaA1 ARG 77 HD3 -0.10 0.19 -0.06 -0.04 3.22 3.21 2zwaA1 SER 78 H -0.11 0.09 0.12 -0.55 8.46 8.01 2zwaA1 SER 78 HA -0.05 0.21 0.49 -0.75 4.49 4.39 2zwaA1 SER 78 HB2 -0.07 0.05 0.14 -0.04 3.95 4.02 2zwaA1 SER 78 HB3 -0.10 0.09 0.13 -0.04 3.93 4.01 2zwaA1 PRO 79 HA 0.12 0.17 0.38 -0.51 4.44 4.60 2zwaA1 PRO 79 HB2 0.21 -0.17 0.11 -0.04 2.28 2.39 2zwaA1 PRO 79 HB3 0.18 0.26 0.08 -0.04 2.02 2.50 2zwaA1 PRO 79 HG2 -0.02 0.01 0.15 -0.04 2.03 2.13 2zwaA1 PRO 79 HG3 0.02 0.17 0.13 -0.04 2.03 2.31 2zwaA1 PRO 79 HD2 -0.04 -0.01 0.24 -0.04 3.68 3.84 2zwaA1 PRO 79 HD3 -0.02 0.21 0.25 -0.04 3.65 4.04 2zwaA1 CYS 80 H 0.06 0.09 -0.14 -0.55 8.50 7.95 2zwaA1 CYS 80 HA 0.28 0.13 0.39 -0.75 4.58 4.63 2zwaA1 CYS 80 HB2 0.12 -0.02 0.10 -0.04 2.97 3.12 2zwaA1 CYS 80 HB3 0.04 -0.04 0.02 -0.04 2.97 2.94 2zwaA1 ILE 81 H -0.14 0.02 -0.31 -0.55 8.25 7.28 2zwaA1 ILE 81 HA -0.64 0.08 0.40 -0.75 4.18 3.28 2zwaA1 ILE 81 HB -0.23 -0.00 0.06 -0.04 1.89 1.67 2zwaA1 ILE 81 HG12 -1.30 0.16 -0.11 -0.04 1.49 0.19 2zwaA1 ILE 81 HG13 -0.55 -0.19 -0.09 -0.04 1.21 0.35 2zwaA1 ILE 81 HG23 -0.21 0.04 -0.15 -0.04 0.93 0.56 2zwaA1 ILE 81 HD13 -0.33 -0.02 -0.12 -0.04 0.88 0.37 2zwaA1 ASN 82 H -0.05 0.61 -0.16 -0.55 8.53 8.38 2zwaA1 ASN 82 HA -0.09 0.03 0.38 -0.75 4.76 4.33 2zwaA1 ASN 82 HB2 0.08 0.07 0.04 -0.04 2.88 3.03 2zwaA1 ASN 82 HB3 -0.39 0.02 -0.12 -0.04 2.79 2.26 2zwaA1 ASN 82 HD21 0.05 -0.05 -0.04 -0.04 7.03 6.95 2zwaA1 ASN 82 HD22 0.17 0.02 -0.12 -0.04 7.74 7.76 2zwaA1 ARG 83 H 0.00 0.57 -0.23 -0.55 8.46 8.25 2zwaA1 ARG 83 HA 0.05 0.07 0.43 -0.75 4.34 4.13 2zwaA1 ARG 83 HB2 -0.24 0.08 0.09 -0.04 1.90 1.79 2zwaA1 ARG 83 HB3 -0.31 0.00 0.11 -0.04 1.80 1.57 2zwaA1 ARG 83 HG2 -0.45 -0.04 -0.15 -0.04 1.67 1.00 2zwaA1 ARG 83 HG3 -0.17 0.03 0.02 -0.04 1.67 1.51 2zwaA1 ARG 83 HD2 -2.01 -0.11 -0.05 -0.04 3.22 1.00 2zwaA1 ARG 83 HD3 -2.17 0.03 -0.06 -0.04 3.22 0.99 2zwaA1 GLY 84 H 0.13 0.52 -0.18 -0.55 8.43 8.35 2zwaA1 GLY 84 HA2 0.39 0.01 0.38 -0.51 4.01 4.27 2zwaA1 GLY 84 HA3 -0.13 0.04 0.28 -0.51 4.01 3.69 2zwaA1 TYR 85 H 0.21 0.51 -0.21 -0.55 8.29 8.26 2zwaA1 TYR 85 HA 0.06 0.03 0.58 -0.75 4.56 4.48 2zwaA1 TYR 85 HB2 -0.07 0.10 0.08 -0.04 3.06 3.13 2zwaA1 TYR 85 HB3 -0.07 -0.01 -0.10 -0.04 2.98 2.76 2zwaA1 TYR 85 HD2 -0.05 0.07 -0.05 -0.04 7.15 7.08 2zwaA1 TYR 85 HE2 0.04 -0.00 -0.03 -0.04 6.85 6.82 2zwaA1 TRP 86 H 0.21 0.63 -0.08 -0.55 7.97 8.19 2zwaA1 TRP 86 HA 0.12 0.02 0.49 -0.75 4.62 4.50 2zwaA1 TRP 86 HB2 -0.22 0.01 0.11 -0.04 3.23 3.09 2zwaA1 TRP 86 HB3 0.07 0.11 0.15 -0.04 3.23 3.52 2zwaA1 TRP 86 HD1 0.28 -0.01 -0.02 -0.04 7.22 7.42 2zwaA1 TRP 86 HE1 0.04 0.18 -0.04 -0.04 10.20 10.34 2zwaA1 TRP 86 HE3 0.27 0.07 -0.23 -0.04 7.59 7.66 2zwaA1 TRP 86 HZ2 -0.19 0.01 -0.04 -0.04 7.44 7.19 2zwaA1 TRP 86 HZ3 -0.11 0.02 -0.10 -0.04 7.13 6.90 2zwaA1 TRP 86 HH2 -0.98 -0.02 -0.07 -0.04 7.19 6.09 2zwaA1 LEU 87 H 0.46 0.55 -0.22 -0.55 8.37 8.61 2zwaA1 LEU 87 HA 0.23 0.02 0.30 -0.75 4.35 4.15 2zwaA1 LEU 87 HB2 0.60 0.14 0.11 -0.04 1.64 2.45 2zwaA1 LEU 87 HB3 0.33 0.11 0.07 -0.04 1.64 2.11 2zwaA1 LEU 87 HG 0.29 -0.05 -0.08 -0.04 1.64 1.76 2zwaA1 LEU 87 HD13 0.67 -0.01 -0.09 -0.04 0.93 1.46 2zwaA1 LEU 87 HD23 0.36 0.04 -0.02 -0.04 0.89 1.23 2zwaA1 ARG 88 H 0.05 0.38 -0.35 -0.55 8.46 7.99 2zwaA1 ARG 88 HA -0.02 -0.00 0.48 -0.75 4.34 4.05 2zwaA1 ARG 88 HB2 -0.15 0.05 0.09 -0.04 1.90 1.85 2zwaA1 ARG 88 HB3 -0.10 0.12 0.18 -0.04 1.80 1.95 2zwaA1 ARG 88 HG2 -0.02 0.01 -0.19 -0.04 1.67 1.42 2zwaA1 ARG 88 HG3 -0.04 -0.07 -0.00 -0.04 1.67 1.52 2zwaA1 ARG 88 HD2 -0.15 -0.03 -0.05 -0.04 3.22 2.95 2zwaA1 ARG 88 HD3 -0.45 0.01 -0.04 -0.04 3.22 2.71 2zwaA1 LEU 89 H -0.10 0.63 -0.10 -0.55 8.37 8.25 2zwaA1 LEU 89 HA -0.20 -0.02 0.52 -0.75 4.35 3.90 2zwaA1 LEU 89 HB2 -0.33 0.18 0.18 -0.04 1.64 1.62 2zwaA1 LEU 89 HB3 -0.70 -0.04 -0.01 -0.04 1.64 0.84 2zwaA1 LEU 89 HG -0.05 0.16 0.08 -0.04 1.64 1.79 2zwaA1 LEU 89 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.84 2zwaA1 LEU 89 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.78 2zwaA1 PHE 90 H -0.33 0.64 -0.16 -0.55 8.34 7.93 2zwaA1 PHE 90 HA -0.06 -0.01 0.37 -0.75 4.62 4.16 2zwaA1 PHE 90 HB2 -1.50 0.03 0.02 -0.04 3.15 1.67 2zwaA1 PHE 90 HB3 -0.51 0.10 0.09 -0.04 3.06 2.70 2zwaA1 PHE 90 HD2 0.08 0.01 -0.08 -0.04 7.28 7.24 2zwaA1 PHE 90 HE2 0.15 0.06 -0.07 -0.04 7.38 7.49 2zwaA1 PHE 90 HZ 0.10 0.03 -0.06 -0.04 7.32 7.35 2zwaA1 ALA 91 H -0.04 0.39 -0.38 -0.55 8.40 7.82 2zwaA1 ALA 91 HA -0.08 0.03 0.28 -0.75 4.34 3.80 2zwaA1 ALA 91 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2zwaA1 ILE 92 H -0.10 0.45 -0.10 -0.55 8.25 7.96 2zwaA1 ILE 92 HA -0.09 0.02 0.41 -0.75 4.18 3.76 2zwaA1 ILE 92 HB -0.11 0.09 0.11 -0.04 1.89 1.94 2zwaA1 ILE 92 HG12 -0.05 0.14 0.07 -0.04 1.49 1.61 2zwaA1 ILE 92 HG13 -0.03 -0.03 -0.01 -0.04 1.21 1.09 2zwaA1 ILE 92 HG23 -0.07 -0.01 -0.14 -0.04 0.93 0.66 2zwaA1 ILE 92 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.67 2zwaA1 ARG 93 H -0.17 0.59 -0.14 -0.55 8.46 8.19 2zwaA1 ARG 93 HA -0.08 -0.01 0.31 -0.75 4.34 3.81 2zwaA1 ARG 93 HB2 -0.21 0.01 0.06 -0.04 1.90 1.71 2zwaA1 ARG 93 HB3 0.03 0.05 0.07 -0.04 1.80 1.92 2zwaA1 ARG 93 HG2 0.37 -0.01 -0.06 -0.04 1.67 1.94 2zwaA1 ARG 93 HG3 0.16 -0.01 -0.25 -0.04 1.67 1.53 2zwaA1 ARG 93 HD2 0.02 -0.09 0.08 -0.04 3.22 3.19 2zwaA1 ARG 93 HD3 -0.09 0.00 -0.02 -0.04 3.22 3.07 2zwaA1 SER 94 H -0.24 0.72 -0.19 -0.55 8.46 8.20 2zwaA1 SER 94 HA 0.03 -0.02 0.39 -0.75 4.49 4.14 2zwaA1 SER 94 HB2 0.02 -0.04 0.00 -0.04 3.95 3.89 2zwaA1 SER 94 HB3 -0.71 -0.01 0.08 -0.04 3.93 3.25 2zwaA1 ARG 95 H -0.09 0.46 -0.23 -0.55 8.46 8.04 2zwaA1 ARG 95 HA -0.10 0.03 0.39 -0.75 4.34 3.91 2zwaA1 ARG 95 HB2 -0.16 0.07 0.10 -0.04 1.90 1.87 2zwaA1 ARG 95 HB3 -0.36 -0.06 -0.04 -0.04 1.80 1.29 2zwaA1 ARG 95 HG2 -0.03 0.29 0.04 -0.04 1.67 1.94 2zwaA1 ARG 95 HG3 -0.07 -0.09 -0.07 -0.04 1.67 1.39 2zwaA1 ARG 95 HD2 0.21 -0.02 -0.08 -0.04 3.22 3.30 2zwaA1 ARG 95 HD3 0.16 -0.03 -0.03 -0.04 3.22 3.28 2zwaA1 LEU 96 H -0.08 0.59 -0.09 -0.55 8.37 8.24 2zwaA1 LEU 96 HA -0.11 0.01 0.40 -0.75 4.35 3.89 2zwaA1 LEU 96 HB2 0.06 0.10 0.09 -0.04 1.64 1.84 2zwaA1 LEU 96 HB3 0.21 -0.02 -0.05 -0.04 1.64 1.74 2zwaA1 LEU 96 HG -0.08 0.17 0.01 -0.04 1.64 1.71 2zwaA1 LEU 96 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 2zwaA1 LEU 96 HD23 -0.09 -0.02 -0.09 -0.04 0.89 0.66 2zwaA1 ASN 97 H 0.05 0.72 -0.13 -0.55 8.53 8.62 2zwaA1 ASN 97 HA 0.08 -0.01 0.41 -0.75 4.76 4.49 2zwaA1 ASN 97 HB2 0.12 0.14 0.15 -0.04 2.88 3.26 2zwaA1 ASN 97 HB3 0.17 -0.07 -0.04 -0.04 2.79 2.80 2zwaA1 ASN 97 HD21 0.20 -0.03 -0.05 -0.04 7.03 7.12 2zwaA1 ASN 97 HD22 0.19 -0.03 -0.05 -0.04 7.74 7.81 2zwaA1 SER 98 H -0.31 0.51 -0.31 -0.55 8.46 7.80 2zwaA1 SER 98 HA -0.50 -0.04 0.31 -0.75 4.49 3.51 2zwaA1 SER 98 HB2 -1.02 -0.12 0.06 -0.04 3.95 2.82 2zwaA1 SER 98 HB3 -1.84 0.10 0.11 -0.04 3.93 2.25 2zwaA1 ILE 99 H -0.13 0.38 -0.38 -0.55 8.25 7.56 2zwaA1 ILE 99 HA 0.12 0.03 0.50 -0.75 4.18 4.08 2zwaA1 ILE 99 HB -0.24 0.10 0.11 -0.04 1.89 1.82 2zwaA1 ILE 99 HG12 -0.95 -0.05 -0.08 -0.04 1.49 0.37 2zwaA1 ILE 99 HG13 -0.21 0.13 -0.02 -0.04 1.21 1.07 2zwaA1 ILE 99 HG23 -0.38 -0.01 -0.16 -0.04 0.93 0.35 2zwaA1 ILE 99 HD13 -0.61 -0.03 -0.11 -0.04 0.88 0.10 2zwaA1 ILE 100 H -0.11 0.60 0.02 -0.55 8.25 8.21 2zwaA1 ILE 100 HA -0.15 0.08 0.40 -0.75 4.18 3.76 2zwaA1 ILE 100 HB -0.26 0.05 0.10 -0.04 1.89 1.74 2zwaA1 ILE 100 HG12 -1.12 -0.04 -0.11 -0.04 1.49 0.18 2zwaA1 ILE 100 HG13 -0.35 0.05 -0.00 -0.04 1.21 0.87 2zwaA1 ILE 100 HG23 -0.33 -0.01 -0.19 -0.04 0.93 0.35 2zwaA1 ILE 100 HD13 -0.12 -0.02 -0.09 -0.04 0.88 0.61 2zwaA1 GLU 101 H -0.05 0.54 -0.23 -0.55 8.60 8.32 2zwaA1 GLU 101 HA -0.03 0.03 0.40 -0.75 4.29 3.93 2zwaA1 GLU 101 HB2 0.03 0.08 0.06 -0.04 2.09 2.22 2zwaA1 GLU 101 HB3 0.04 -0.10 -0.03 -0.04 1.99 1.86 2zwaA1 GLU 101 HG2 0.03 -0.08 0.00 -0.04 2.34 2.26 2zwaA1 GLU 101 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 2zwaA1 GLN 102 H 0.03 0.23 -0.38 -0.55 8.47 7.80 2zwaA1 GLN 102 HA -0.01 0.08 0.71 -0.75 4.36 4.39 2zwaA1 GLN 102 HB2 -0.07 -0.03 0.07 -0.04 2.15 2.08 2zwaA1 GLN 102 HB3 0.15 0.08 0.11 -0.04 2.02 2.32 2zwaA1 GLN 102 HG2 -0.02 0.01 -0.07 -0.04 2.40 2.28 2zwaA1 GLN 102 HG3 -0.09 -0.06 0.09 -0.04 2.39 2.29 2zwaA1 GLN 102 HE21 -0.98 0.32 0.18 -0.04 6.97 6.46 2zwaA1 GLN 102 HE22 -0.42 0.03 0.07 -0.04 7.69 7.33 2zwaA1 THR 103 H 0.05 0.45 -0.05 -0.55 8.28 8.18 2zwaA1 THR 103 HA 0.08 -0.01 0.49 -0.75 4.39 4.19 2zwaA1 THR 103 HB -0.02 0.06 0.08 -0.04 4.32 4.39 2zwaA1 THR 103 HG23 -0.00 0.02 -0.09 -0.04 1.22 1.10 2zwaA1 PRO 104 HA -0.01 0.03 0.42 -0.51 4.44 4.36 2zwaA1 PRO 104 HB2 -0.01 -0.04 0.08 -0.04 2.28 2.26 2zwaA1 PRO 104 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.05 2zwaA1 PRO 104 HG2 0.00 0.00 0.10 -0.04 2.03 2.09 2zwaA1 PRO 104 HG3 0.00 0.04 0.12 -0.04 2.03 2.16 2zwaA1 PRO 104 HD2 0.02 0.07 0.21 -0.04 3.68 3.95 2zwaA1 PRO 104 HD3 0.04 0.25 0.29 -0.04 3.65 4.19 2zwaA1 GLN 105 H -0.02 0.07 0.18 -0.55 8.47 8.15 2zwaA1 GLN 105 HA -0.04 0.26 0.21 -0.75 4.36 4.04 2zwaA1 GLN 105 HB2 -0.02 -0.09 0.15 -0.04 2.15 2.14 2zwaA1 GLN 105 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.02 2zwaA1 GLN 105 HG2 -0.04 0.01 0.08 -0.04 2.40 2.41 2zwaA1 GLN 105 HG3 -0.04 0.18 0.05 -0.04 2.39 2.54 2zwaA1 GLN 105 HE21 -0.02 -0.06 0.01 -0.04 6.97 6.86 2zwaA1 GLN 105 HE22 -0.03 0.03 0.02 -0.04 7.69 7.67 2zwaA1 ASP 106 H -0.02 -0.03 -0.51 -0.55 8.40 7.29 2zwaA1 ASP 106 HA -0.02 0.18 0.77 -0.75 4.63 4.81 2zwaA1 ASP 106 HB2 -0.02 -0.01 0.11 -0.04 2.71 2.75 2zwaA1 ASP 106 HB3 -0.02 -0.07 0.01 -0.04 2.70 2.59 2zwaA1 LYS 107 H -0.03 0.48 -0.13 -0.55 8.42 8.19 2zwaA1 LYS 107 HA -0.04 0.05 0.67 -0.75 4.32 4.25 2zwaA1 LYS 107 HB2 -0.04 0.12 0.06 -0.04 1.87 1.97 2zwaA1 LYS 107 HB3 -0.05 0.12 0.02 -0.04 1.79 1.84 2zwaA1 LYS 107 HG2 -0.03 -0.05 -0.05 -0.04 1.46 1.28 2zwaA1 LYS 107 HG3 -0.02 -0.09 0.01 -0.04 1.46 1.32 2zwaA1 LYS 107 HD2 -0.03 -0.06 -0.00 -0.04 1.69 1.56 2zwaA1 LYS 107 HD3 -0.05 0.19 -0.02 -0.04 1.68 1.75 2zwaA1 LYS 107 HE2 -0.05 0.00 -0.00 -0.04 2.99 2.90 2zwaA1 LYS 107 HE3 -0.04 0.01 0.03 -0.04 2.99 2.95 2zwaA1 LYS 108 H -0.05 0.10 0.23 -0.55 8.42 8.15 2zwaA1 LYS 108 HA -0.07 0.29 0.81 -0.75 4.32 4.59 2zwaA1 LYS 108 HB2 -0.06 -0.03 0.14 -0.04 1.87 1.88 2zwaA1 LYS 108 HB3 -0.07 -0.07 0.12 -0.04 1.79 1.72 2zwaA1 LYS 108 HG2 -0.10 -0.02 -0.28 -0.04 1.46 1.01 2zwaA1 LYS 108 HG3 -0.08 0.11 0.02 -0.04 1.46 1.47 2zwaA1 LYS 108 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.54 2zwaA1 LYS 108 HD3 -0.08 -0.04 -0.08 -0.04 1.68 1.44 2zwaA1 LYS 108 HE2 -0.09 -0.04 -0.11 -0.04 2.99 2.71 2zwaA1 LYS 108 HE3 -0.06 0.04 -0.06 -0.04 2.99 2.87 2zwaA1 ILE 109 H -0.11 0.64 0.38 -0.55 8.25 8.60 2zwaA1 ILE 109 HA -0.13 0.32 0.90 -0.75 4.18 4.52 2zwaA1 ILE 109 HB -0.16 -0.06 0.10 -0.04 1.89 1.74 2zwaA1 ILE 109 HG12 -0.10 -0.01 -0.13 -0.04 1.49 1.22 2zwaA1 ILE 109 HG13 -0.10 0.11 -0.43 -0.04 1.21 0.76 2zwaA1 ILE 109 HG23 -0.18 -0.03 -0.19 -0.04 0.93 0.48 2zwaA1 ILE 109 HD13 -0.12 -0.01 -0.13 -0.04 0.88 0.57 2zwaA1 VAL 110 H -0.19 0.69 0.27 -0.55 8.24 8.45 2zwaA1 VAL 110 HA -0.30 0.23 1.04 -0.75 4.13 4.34 2zwaA1 VAL 110 HB -0.22 -0.00 0.05 -0.04 2.12 1.90 2zwaA1 VAL 110 HG13 -0.19 -0.03 -0.35 -0.04 0.97 0.35 2zwaA1 VAL 110 HG23 -0.15 0.01 -0.22 -0.04 0.95 0.55 2zwaA1 VAL 111 H -0.52 0.74 0.34 -0.55 8.24 8.26 2zwaA1 VAL 111 HA -0.27 0.21 0.89 -0.75 4.13 4.21 2zwaA1 VAL 111 HB -0.49 -0.01 0.21 -0.04 2.12 1.78 2zwaA1 VAL 111 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.77 2zwaA1 VAL 111 HG23 -0.29 0.02 -0.08 -0.04 0.95 0.56 2zwaA1 VAL 112 H -0.28 0.76 0.34 -0.55 8.24 8.51 2zwaA1 VAL 112 HA -0.06 0.21 0.95 -0.75 4.13 4.48 2zwaA1 VAL 112 HB -0.35 -0.05 0.16 -0.04 2.12 1.84 2zwaA1 VAL 112 HG13 0.20 -0.02 -0.15 -0.04 0.97 0.96 2zwaA1 VAL 112 HG23 -0.32 0.04 -0.20 -0.04 0.95 0.42 2zwaA1 ASN 113 H 0.03 0.74 0.39 -0.55 8.53 9.15 2zwaA1 ASN 113 HA 0.01 0.12 0.83 -0.75 4.76 4.96 2zwaA1 ASN 113 HB2 0.06 0.05 0.03 -0.04 2.88 2.98 2zwaA1 ASN 113 HB3 0.06 -0.10 0.24 -0.04 2.79 2.95 2zwaA1 ASN 113 HD21 0.03 -0.00 -0.03 -0.04 7.03 6.99 2zwaA1 ASN 113 HD22 0.05 0.01 -0.02 -0.04 7.74 7.74 2zwaA1 LEU 114 H 0.02 0.81 0.42 -0.55 8.37 9.07 2zwaA1 LEU 114 HA 0.06 0.02 0.55 -0.75 4.35 4.23 2zwaA1 LEU 114 HB2 0.01 0.03 0.27 -0.04 1.64 1.91 2zwaA1 LEU 114 HB3 -0.02 -0.10 0.04 -0.04 1.64 1.52 2zwaA1 LEU 114 HG 0.10 0.14 0.01 -0.04 1.64 1.85 2zwaA1 LEU 114 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 2zwaA1 LEU 114 HD23 0.23 -0.00 -0.13 -0.04 0.89 0.95 2zwaA1 GLY 115 H 0.03 0.47 0.39 -0.55 8.43 8.78 2zwaA1 GLY 115 HA2 0.03 -0.11 0.53 -0.51 4.01 3.95 2zwaA1 GLY 115 HA3 0.05 0.02 0.74 -0.51 4.01 4.31 2zwaA1 CYS 116 H 0.06 0.44 0.20 -0.55 8.50 8.65 2zwaA1 CYS 116 HA 0.05 0.07 0.13 -0.75 4.58 4.07 2zwaA1 CYS 116 HB2 0.08 0.05 0.04 -0.04 2.97 3.09 2zwaA1 CYS 116 HB3 0.07 0.05 0.14 -0.04 2.97 3.19 2zwaA1 GLY 117 H 0.05 -0.06 -0.27 -0.55 8.43 7.60 2zwaA1 GLY 117 HA2 -0.06 -0.02 0.27 -0.51 4.01 3.69 2zwaA1 GLY 117 HA3 -0.05 0.05 0.50 -0.51 4.01 4.00 2zwaA1 TYR 118 H -0.13 0.12 0.14 -0.55 8.29 7.87 2zwaA1 TYR 118 HA -0.22 0.17 0.61 -0.75 4.56 4.37 2zwaA1 TYR 118 HB2 -0.08 -0.00 0.05 -0.04 3.06 2.99 2zwaA1 TYR 118 HB3 -0.60 0.03 0.13 -0.04 2.98 2.50 2zwaA1 TYR 118 HD2 0.09 0.10 -0.13 -0.04 7.15 7.16 2zwaA1 TYR 118 HE2 0.09 0.05 -0.02 -0.04 6.85 6.92 2zwaA1 ASP 119 H 0.01 0.40 -0.31 -0.55 8.40 7.95 2zwaA1 ASP 119 HA 0.04 0.01 0.33 -0.75 4.63 4.26 2zwaA1 ASP 119 HB2 0.06 0.11 0.16 -0.04 2.71 2.99 2zwaA1 ASP 119 HB3 0.02 0.01 0.13 -0.04 2.70 2.83 2zwaA1 PRO 120 HA 0.02 0.17 0.57 -0.51 4.44 4.69 2zwaA1 PRO 120 HB2 -0.03 -0.09 0.04 -0.04 2.28 2.17 2zwaA1 PRO 120 HB3 0.04 0.16 0.02 -0.04 2.02 2.20 2zwaA1 PRO 120 HG2 -0.84 -0.01 -0.18 -0.04 2.03 0.97 2zwaA1 PRO 120 HG3 -0.83 -0.05 -0.23 -0.04 2.03 0.87 2zwaA1 PRO 120 HD2 -0.12 0.01 0.14 -0.04 3.68 3.67 2zwaA1 PRO 120 HD3 -0.21 0.30 0.13 -0.04 3.65 3.83 2zwaA1 LEU 121 H -0.12 0.10 -0.51 -0.55 8.37 7.29 2zwaA1 LEU 121 HA -0.25 0.01 0.25 -0.75 4.35 3.61 2zwaA1 LEU 121 HB2 -0.08 -0.03 0.01 -0.04 1.64 1.49 2zwaA1 LEU 121 HB3 -0.10 0.07 -0.04 -0.04 1.64 1.53 2zwaA1 LEU 121 HG -0.18 0.03 -0.24 -0.04 1.64 1.20 2zwaA1 LEU 121 HD13 -0.18 -0.00 -0.05 -0.04 0.93 0.66 2zwaA1 LEU 121 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.72 2zwaA1 PRO 122 HA -1.77 0.11 0.30 -0.51 4.44 2.57 2zwaA1 PRO 122 HB2 -0.83 0.03 -0.10 -0.04 2.28 1.35 2zwaA1 PRO 122 HB3 -0.80 0.09 -0.01 -0.04 2.02 1.26 2zwaA1 PRO 122 HG2 0.12 0.06 -0.06 -0.04 2.03 2.11 2zwaA1 PRO 122 HG3 -0.14 0.04 -0.05 -0.04 2.03 1.83 2zwaA1 PRO 122 HD2 -0.03 0.13 -0.26 -0.04 3.68 3.48 2zwaA1 PRO 122 HD3 -0.11 0.03 -0.07 -0.04 3.65 3.46 2zwaA1 PHE 123 H -0.13 0.24 -0.31 -0.55 8.34 7.59 2zwaA1 PHE 123 HA -0.24 0.10 0.43 -0.75 4.62 4.16 2zwaA1 PHE 123 HB2 -0.15 0.07 0.10 -0.04 3.15 3.13 2zwaA1 PHE 123 HB3 -0.05 -0.02 0.00 -0.04 3.06 2.95 2zwaA1 PHE 123 HD2 -0.18 0.01 0.01 -0.04 7.28 7.08 2zwaA1 PHE 123 HE2 -0.31 0.05 -0.11 -0.04 7.38 6.97 2zwaA1 PHE 123 HZ -0.73 -0.01 -0.14 -0.04 7.32 6.39 2zwaA1 GLN 124 H -0.41 0.47 -0.09 -0.55 8.47 7.90 2zwaA1 GLN 124 HA -1.42 -0.03 0.36 -0.75 4.36 2.51 2zwaA1 GLN 124 HB2 -0.69 -0.11 -0.04 -0.04 2.15 1.27 2zwaA1 GLN 124 HB3 -0.39 0.11 0.05 -0.04 2.02 1.75 2zwaA1 GLN 124 HG2 -0.20 0.09 -0.17 -0.04 2.40 2.08 2zwaA1 GLN 124 HG3 -0.22 -0.09 -0.10 -0.04 2.39 1.94 2zwaA1 GLN 124 HE21 -0.08 -0.02 -0.09 -0.04 6.97 6.74 2zwaA1 GLN 124 HE22 0.07 -0.07 -0.11 -0.04 7.69 7.54 2zwaA1 LEU 125 H -0.38 0.46 -0.30 -0.55 8.37 7.61 2zwaA1 LEU 125 HA -0.11 0.04 0.45 -0.75 4.35 3.98 2zwaA1 LEU 125 HB2 -0.30 0.06 0.02 -0.04 1.64 1.37 2zwaA1 LEU 125 HB3 -0.10 -0.00 -0.03 -0.04 1.64 1.47 2zwaA1 LEU 125 HG -0.32 0.05 -0.03 -0.04 1.64 1.30 2zwaA1 LEU 125 HD13 -0.21 -0.03 -0.13 -0.04 0.93 0.52 2zwaA1 LEU 125 HD23 -0.60 -0.01 -0.08 -0.04 0.89 0.15 2zwaA1 LEU 126 H -0.23 0.41 -0.11 -0.55 8.37 7.89 2zwaA1 LEU 126 HA 0.11 0.20 0.51 -0.75 4.35 4.42 2zwaA1 LEU 126 HB2 -0.20 -0.04 0.05 -0.04 1.64 1.41 2zwaA1 LEU 126 HB3 -0.05 -0.00 0.05 -0.04 1.64 1.59 2zwaA1 LEU 126 HG -0.13 -0.00 0.01 -0.04 1.64 1.48 2zwaA1 LEU 126 HD13 -0.10 -0.03 -0.12 -0.04 0.93 0.64 2zwaA1 LEU 126 HD23 0.24 0.06 0.03 -0.04 0.89 1.17 2zwaA1 ASP 127 H -0.07 0.33 -0.32 -0.55 8.40 7.80 2zwaA1 ASP 127 HA -0.03 -0.01 0.41 -0.75 4.63 4.24 2zwaA1 ASP 127 HB2 0.13 0.27 0.13 -0.04 2.71 3.20 2zwaA1 ASP 127 HB3 0.13 0.02 0.13 -0.04 2.70 2.94 2zwaA1 THR 128 H -0.16 0.19 0.25 -0.55 8.28 8.01 2zwaA1 THR 128 HA -0.83 0.20 0.36 -0.75 4.39 3.36 2zwaA1 THR 128 HB -0.07 -0.05 0.09 -0.04 4.32 4.25 2zwaA1 THR 128 HG23 -0.21 0.05 0.10 -0.04 1.22 1.12 2zwaA1 ASN 129 H 0.01 0.05 -0.31 -0.55 8.53 7.73 2zwaA1 ASN 129 HA 0.06 0.07 0.61 -0.75 4.76 4.74 2zwaA1 ASN 129 HB2 0.08 0.03 -0.04 -0.04 2.88 2.90 2zwaA1 ASN 129 HB3 0.06 -0.07 -0.01 -0.04 2.79 2.74 2zwaA1 ASN 129 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 2zwaA1 ASN 129 HD22 0.04 0.02 -0.02 -0.04 7.74 7.75 2zwaA1 ASN 130 H 0.12 0.49 -0.39 -0.55 8.53 8.20 2zwaA1 ASN 130 HA 0.17 0.08 0.49 -0.75 4.76 4.75 2zwaA1 ASN 130 HB2 0.25 -0.06 0.05 -0.04 2.88 3.08 2zwaA1 ASN 130 HB3 0.22 0.29 0.19 -0.04 2.79 3.44 2zwaA1 ASN 130 HD21 0.14 0.41 0.15 -0.04 7.03 7.68 2zwaA1 ASN 130 HD22 0.05 0.50 0.12 -0.04 7.74 8.36 2zwaA1 ILE 131 H 0.13 0.49 0.33 -0.55 8.25 8.65 2zwaA1 ILE 131 HA 0.15 0.15 0.38 -0.75 4.18 4.11 2zwaA1 ILE 131 HB 0.07 -0.02 0.08 -0.04 1.89 1.98 2zwaA1 ILE 131 HG12 0.08 0.19 -0.16 -0.04 1.49 1.57 2zwaA1 ILE 131 HG13 0.08 -0.05 -0.36 -0.04 1.21 0.84 2zwaA1 ILE 131 HG23 0.09 0.03 -0.01 -0.04 0.93 1.00 2zwaA1 ILE 131 HD13 0.05 -0.02 -0.13 -0.04 0.88 0.74 2zwaA1 GLN 132 H 0.13 0.10 -0.35 -0.55 8.47 7.80 2zwaA1 GLN 132 HA 0.09 0.00 0.54 -0.75 4.36 4.24 2zwaA1 GLN 132 HB2 0.15 0.00 -0.28 -0.04 2.15 1.97 2zwaA1 GLN 132 HB3 0.13 0.00 -0.05 -0.04 2.02 2.07 2zwaA1 GLN 132 HG2 0.10 0.00 -0.09 -0.04 2.40 2.36 2zwaA1 GLN 132 HG3 0.10 -0.11 -0.18 -0.04 2.39 2.16 2zwaA1 GLN 132 HE21 0.05 -0.01 -0.11 -0.04 6.97 6.86 2zwaA1 GLN 132 HE22 0.07 -0.03 -0.18 -0.04 7.69 7.50 2zwaA1 SER 133 H 0.13 0.48 -0.44 -0.55 8.46 8.09 2zwaA1 SER 133 HA 0.17 0.16 0.85 -0.75 4.49 4.91 2zwaA1 SER 133 HB2 0.08 -0.02 0.21 -0.04 3.95 4.18 2zwaA1 SER 133 HB3 0.06 -0.01 -0.07 -0.04 3.93 3.86 2zwaA1 GLN 134 H -0.08 0.25 -0.25 -0.55 8.47 7.84 2zwaA1 GLN 134 HA -1.43 0.12 0.29 -0.75 4.36 2.59 2zwaA1 GLN 134 HB2 -0.09 0.09 0.15 -0.04 2.15 2.26 2zwaA1 GLN 134 HB3 -0.08 -0.02 0.05 -0.04 2.02 1.92 2zwaA1 GLN 134 HG2 -0.08 0.02 0.09 -0.04 2.40 2.38 2zwaA1 GLN 134 HG3 -0.01 -0.02 0.03 -0.04 2.39 2.35 2zwaA1 GLN 134 HE21 -0.02 0.00 -0.05 -0.04 6.97 6.87 2zwaA1 GLN 134 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 2zwaA1 GLN 135 H -0.03 0.10 -0.36 -0.55 8.47 7.64 2zwaA1 GLN 135 HA -0.11 0.07 0.41 -0.75 4.36 3.97 2zwaA1 GLN 135 HB2 -0.16 0.01 -0.04 -0.04 2.15 1.92 2zwaA1 GLN 135 HB3 -0.24 0.07 0.05 -0.04 2.02 1.86 2zwaA1 GLN 135 HG2 -0.06 0.02 -0.01 -0.04 2.40 2.30 2zwaA1 GLN 135 HG3 -0.03 -0.08 -0.03 -0.04 2.39 2.21 2zwaA1 GLN 135 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.88 2zwaA1 GLN 135 HE22 -0.03 0.01 -0.03 -0.04 7.69 7.59 2zwaA1 TYR 136 H 0.08 0.66 -0.42 -0.55 8.29 8.06 2zwaA1 TYR 136 HA 0.03 0.11 0.81 -0.75 4.56 4.75 2zwaA1 TYR 136 HB2 0.11 0.35 0.10 -0.04 3.06 3.58 2zwaA1 TYR 136 HB3 0.17 -0.06 0.03 -0.04 2.98 3.09 2zwaA1 TYR 136 HD2 0.04 0.01 -0.07 -0.04 7.15 7.09 2zwaA1 TYR 136 HE2 0.01 -0.03 -0.10 -0.04 6.85 6.69 2zwaA1 HIS 137 H 0.05 0.36 -0.13 -0.55 8.41 8.14 2zwaA1 HIS 137 HA 0.09 0.20 0.30 -0.75 4.63 4.47 2zwaA1 HIS 137 HB2 0.05 0.01 0.09 -0.04 3.26 3.37 2zwaA1 HIS 137 HB3 0.05 -0.06 0.06 -0.04 3.20 3.21 2zwaA1 HIS 137 HD2 0.11 0.21 -0.26 -0.04 6.97 6.98 2zwaA1 HIS 137 HE1 0.07 0.01 -0.21 -0.04 7.75 7.58 2zwaA1 ASP 138 H 0.08 0.03 -0.28 -0.55 8.40 7.68 2zwaA1 ASP 138 HA 0.06 0.24 0.89 -0.75 4.63 5.06 2zwaA1 ASP 138 HB2 0.01 0.01 0.09 -0.04 2.71 2.78 2zwaA1 ASP 138 HB3 0.02 0.00 -0.03 -0.04 2.70 2.65 2zwaA1 ARG 139 H -0.01 0.09 0.05 -0.55 8.46 8.03 2zwaA1 ARG 139 HA -0.02 0.25 0.93 -0.75 4.34 4.74 2zwaA1 ARG 139 HB2 -0.05 0.07 0.12 -0.04 1.90 2.00 2zwaA1 ARG 139 HB3 -0.03 -0.02 -0.10 -0.04 1.80 1.61 2zwaA1 ARG 139 HG2 -0.05 0.18 -0.00 -0.04 1.67 1.76 2zwaA1 ARG 139 HG3 -0.04 -0.17 0.08 -0.04 1.67 1.49 2zwaA1 ARG 139 HD2 -0.09 -0.06 -0.18 -0.04 3.22 2.85 2zwaA1 ARG 139 HD3 -0.08 0.14 -0.01 -0.04 3.22 3.23 2zwaA1 VAL 140 H 0.02 0.18 -0.16 -0.55 8.24 7.73 2zwaA1 VAL 140 HA -0.15 0.30 1.10 -0.75 4.13 4.63 2zwaA1 VAL 140 HB 0.12 0.15 0.11 -0.04 2.12 2.45 2zwaA1 VAL 140 HG13 -0.39 -0.02 -0.08 -0.04 0.97 0.44 2zwaA1 VAL 140 HG23 -0.07 -0.04 -0.01 -0.04 0.95 0.79 2zwaA1 SER 141 H -0.26 0.65 0.49 -0.55 8.46 8.79 2zwaA1 SER 141 HA 0.02 0.00 1.01 -0.75 4.49 4.76 2zwaA1 SER 141 HB2 -0.04 -0.05 0.11 -0.04 3.95 3.94 2zwaA1 SER 141 HB3 -0.04 0.00 0.02 -0.04 3.93 3.87 2zwaA1 PHE 142 H 0.12 0.62 0.29 -0.55 8.34 8.82 2zwaA1 PHE 142 HA -0.08 0.26 1.12 -0.75 4.62 5.17 2zwaA1 PHE 142 HB2 0.05 0.01 0.16 -0.04 3.15 3.34 2zwaA1 PHE 142 HB3 -0.01 -0.05 0.02 -0.04 3.06 2.98 2zwaA1 PHE 142 HD2 -0.04 0.07 -0.06 -0.04 7.28 7.21 2zwaA1 PHE 142 HE2 -0.04 0.07 -0.16 -0.04 7.38 7.20 2zwaA1 PHE 142 HZ -0.04 0.01 -0.13 -0.04 7.32 7.12 2zwaA1 ILE 143 H -0.03 0.77 0.39 -0.55 8.25 8.83 2zwaA1 ILE 143 HA -0.18 0.25 0.95 -0.75 4.18 4.44 2zwaA1 ILE 143 HB -0.06 -0.07 0.07 -0.04 1.89 1.79 2zwaA1 ILE 143 HG12 -0.10 0.03 -0.05 -0.04 1.49 1.33 2zwaA1 ILE 143 HG13 -0.11 -0.05 -0.49 -0.04 1.21 0.52 2zwaA1 ILE 143 HG23 -0.03 -0.02 -0.24 -0.04 0.93 0.59 2zwaA1 ILE 143 HD13 -0.08 0.01 -0.13 -0.04 0.88 0.64 2zwaA1 ASP 144 H -0.23 0.77 0.35 -0.55 8.40 8.74 2zwaA1 ASP 144 HA 0.04 0.10 0.92 -0.75 4.63 4.94 2zwaA1 ASP 144 HB2 -0.08 0.11 0.24 -0.04 2.71 2.94 2zwaA1 ASP 144 HB3 0.11 -0.07 0.00 -0.04 2.70 2.70 2zwaA1 ILE 145 H 0.06 0.62 0.41 -0.55 8.25 8.79 2zwaA1 ILE 145 HA 0.07 0.44 1.11 -0.75 4.18 5.04 2zwaA1 ILE 145 HB 0.10 -0.04 0.17 -0.04 1.89 2.08 2zwaA1 ILE 145 HG12 0.09 0.14 -0.12 -0.04 1.49 1.56 2zwaA1 ILE 145 HG13 0.08 -0.04 -0.46 -0.04 1.21 0.76 2zwaA1 ILE 145 HG23 0.10 -0.01 -0.10 -0.04 0.93 0.87 2zwaA1 ILE 145 HD13 0.27 -0.01 -0.16 -0.04 0.88 0.93 2zwaA1 ASP 146 H 0.07 0.44 0.28 -0.55 8.40 8.64 2zwaA1 ASP 146 HA -0.00 0.04 0.56 -0.75 4.63 4.47 2zwaA1 ASP 146 HB2 0.09 0.03 -0.15 -0.04 2.71 2.64 2zwaA1 ASP 146 HB3 0.12 0.10 -0.01 -0.04 2.70 2.87 2zwaA1 TYR 147 H 0.17 0.13 0.20 -0.55 8.29 8.23 2zwaA1 TYR 147 HA 0.05 0.06 0.44 -0.75 4.56 4.36 2zwaA1 TYR 147 HB2 0.03 -0.01 0.13 -0.04 3.06 3.17 2zwaA1 TYR 147 HB3 0.03 -0.07 0.03 -0.04 2.98 2.94 2zwaA1 TYR 147 HD2 0.01 -0.02 0.11 -0.04 7.15 7.21 2zwaA1 TYR 147 HE2 0.00 0.05 0.06 -0.04 6.85 6.93 2zwaA1 SER 148 H 0.19 0.13 0.15 -0.55 8.46 8.38 2zwaA1 SER 148 HA 0.13 0.18 0.34 -0.75 4.49 4.38 2zwaA1 SER 148 HB2 0.11 0.04 0.13 -0.04 3.95 4.19 2zwaA1 SER 148 HB3 0.11 -0.07 0.15 -0.04 3.93 4.09 2zwaA1 ASP 149 H 0.11 0.04 -0.13 -0.55 8.40 7.88 2zwaA1 ASP 149 HA 0.07 0.12 0.26 -0.75 4.63 4.33 2zwaA1 ASP 149 HB2 0.01 -0.07 0.06 -0.04 2.71 2.68 2zwaA1 ASP 149 HB3 0.03 0.09 -0.00 -0.04 2.70 2.77 2zwaA1 LEU 150 H 0.13 0.05 -0.32 -0.55 8.37 7.68 2zwaA1 LEU 150 HA 0.15 0.11 0.45 -0.75 4.35 4.31 2zwaA1 LEU 150 HB2 0.08 -0.04 0.08 -0.04 1.64 1.72 2zwaA1 LEU 150 HB3 0.15 0.01 0.08 -0.04 1.64 1.83 2zwaA1 LEU 150 HG 0.08 0.04 0.01 -0.04 1.64 1.72 2zwaA1 LEU 150 HD13 -0.11 -0.02 0.07 -0.04 0.93 0.84 2zwaA1 LEU 150 HD23 0.14 -0.03 -0.37 -0.04 0.89 0.59 2zwaA1 LEU 151 H 0.15 0.45 -0.12 -0.55 8.37 8.30 2zwaA1 LEU 151 HA 0.17 0.01 0.32 -0.75 4.35 4.11 2zwaA1 LEU 151 HB2 0.13 0.05 0.03 -0.04 1.64 1.81 2zwaA1 LEU 151 HB3 0.13 0.06 -0.15 -0.04 1.64 1.64 2zwaA1 LEU 151 HG 0.13 -0.08 -0.19 -0.04 1.64 1.46 2zwaA1 LEU 151 HD13 0.11 0.00 -0.26 -0.04 0.93 0.74 2zwaA1 LEU 151 HD23 0.15 -0.01 -0.18 -0.04 0.89 0.81 2zwaA1 LYS 152 H 0.11 0.50 -0.27 -0.55 8.42 8.20 2zwaA1 LYS 152 HA 0.05 0.23 0.34 -0.75 4.32 4.20 2zwaA1 LYS 152 HB2 0.07 0.10 0.10 -0.04 1.87 2.10 2zwaA1 LYS 152 HB3 0.05 0.11 -0.02 -0.04 1.79 1.88 2zwaA1 LYS 152 HG2 0.05 0.05 -0.45 -0.04 1.46 1.07 2zwaA1 LYS 152 HG3 0.08 0.10 -0.09 -0.04 1.46 1.51 2zwaA1 LYS 152 HD2 0.06 -0.06 -0.04 -0.04 1.69 1.61 2zwaA1 LYS 152 HD3 0.05 0.01 0.00 -0.04 1.68 1.70 2zwaA1 LYS 152 HE2 0.06 0.26 -0.05 -0.04 2.99 3.21 2zwaA1 LYS 152 HE3 0.07 -0.14 -0.16 -0.04 2.99 2.72 2zwaA1 ILE 153 H 0.11 0.28 -0.23 -0.55 8.25 7.86 2zwaA1 ILE 153 HA 0.03 0.03 0.43 -0.75 4.18 3.92 2zwaA1 ILE 153 HB 0.22 0.11 0.15 -0.04 1.89 2.33 2zwaA1 ILE 153 HG12 0.06 -0.02 0.03 -0.04 1.49 1.52 2zwaA1 ILE 153 HG13 0.09 0.06 0.09 -0.04 1.21 1.41 2zwaA1 ILE 153 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.73 2zwaA1 ILE 153 HD13 0.14 -0.02 0.01 -0.04 0.88 0.97 2zwaA1 LYS 154 H 0.17 0.44 -0.08 -0.55 8.42 8.40 2zwaA1 LYS 154 HA 0.04 0.02 0.29 -0.75 4.32 3.93 2zwaA1 LYS 154 HB2 0.30 -0.01 -0.01 -0.04 1.87 2.12 2zwaA1 LYS 154 HB3 0.19 0.03 0.03 -0.04 1.79 1.99 2zwaA1 LYS 154 HG2 0.19 -0.04 -0.19 -0.04 1.46 1.38 2zwaA1 LYS 154 HG3 0.14 -0.01 -0.03 -0.04 1.46 1.52 2zwaA1 LYS 154 HD2 0.20 0.16 -0.06 -0.04 1.69 1.94 2zwaA1 LYS 154 HD3 0.24 -0.07 -0.12 -0.04 1.68 1.68 2zwaA1 LYS 154 HE2 0.18 -0.07 -0.16 -0.04 2.99 2.90 2zwaA1 LYS 154 HE3 -0.22 0.00 -0.25 -0.04 2.99 2.47 2zwaA1 ILE 155 H 0.09 0.76 -0.21 -0.55 8.25 8.34 2zwaA1 ILE 155 HA 0.08 -0.02 0.25 -0.75 4.18 3.73 2zwaA1 ILE 155 HB 0.03 0.20 0.02 -0.04 1.89 2.09 2zwaA1 ILE 155 HG12 0.14 -0.08 -0.20 -0.04 1.49 1.32 2zwaA1 ILE 155 HG13 0.13 0.01 -0.10 -0.04 1.21 1.22 2zwaA1 ILE 155 HG23 -0.02 -0.02 -0.21 -0.04 0.93 0.64 2zwaA1 ILE 155 HD13 0.05 0.02 -0.53 -0.04 0.88 0.38 2zwaA1 GLU 156 H 0.00 0.55 -0.18 -0.55 8.60 8.42 2zwaA1 GLU 156 HA -0.05 -0.04 0.38 -0.75 4.29 3.83 2zwaA1 GLU 156 HB2 -0.01 0.06 0.13 -0.04 2.09 2.22 2zwaA1 GLU 156 HB3 -0.03 0.12 0.14 -0.04 1.99 2.19 2zwaA1 GLU 156 HG2 -0.05 0.03 -0.24 -0.04 2.34 2.04 2zwaA1 GLU 156 HG3 -0.04 -0.09 -0.03 -0.04 2.34 2.14 2zwaA1 LEU 157 H -0.07 0.54 -0.22 -0.55 8.37 8.07 2zwaA1 LEU 157 HA -0.18 0.02 0.42 -0.75 4.35 3.86 2zwaA1 LEU 157 HB2 -0.12 0.15 0.13 -0.04 1.64 1.75 2zwaA1 LEU 157 HB3 -0.44 -0.03 -0.05 -0.04 1.64 1.08 2zwaA1 LEU 157 HG -0.14 0.04 0.01 -0.04 1.64 1.51 2zwaA1 LEU 157 HD13 -0.27 -0.01 -0.07 -0.04 0.93 0.53 2zwaA1 LEU 157 HD23 -0.19 0.01 -0.01 -0.04 0.89 0.65 2zwaA1 ILE 158 H -0.09 0.60 -0.09 -0.55 8.25 8.12 2zwaA1 ILE 158 HA -0.33 -0.05 0.36 -0.75 4.18 3.41 2zwaA1 ILE 158 HB -0.01 0.11 0.09 -0.04 1.89 2.03 2zwaA1 ILE 158 HG12 -0.49 -0.07 -0.07 -0.04 1.49 0.82 2zwaA1 ILE 158 HG13 -0.09 0.06 -0.01 -0.04 1.21 1.13 2zwaA1 ILE 158 HG23 -0.01 -0.03 -0.27 -0.04 0.93 0.58 2zwaA1 ILE 158 HD13 0.17 -0.02 -0.22 -0.04 0.88 0.77 2zwaA1 LYS 159 H -0.10 0.53 -0.30 -0.55 8.42 8.00 2zwaA1 LYS 159 HA -0.10 -0.00 0.28 -0.75 4.32 3.75 2zwaA1 LYS 159 HB2 -0.09 0.09 0.04 -0.04 1.87 1.87 2zwaA1 LYS 159 HB3 -0.12 -0.07 -0.01 -0.04 1.79 1.56 2zwaA1 LYS 159 HG2 -0.06 -0.07 0.00 -0.04 1.46 1.29 2zwaA1 LYS 159 HG3 -0.04 0.02 -0.04 -0.04 1.46 1.37 2zwaA1 LYS 159 HD2 -0.06 -0.04 -0.05 -0.04 1.69 1.51 2zwaA1 LYS 159 HD3 -0.06 0.06 -0.17 -0.04 1.68 1.48 2zwaA1 LYS 159 HE2 -0.09 0.02 -0.00 -0.04 2.99 2.87 2zwaA1 LYS 159 HE3 -0.08 -0.03 0.03 -0.04 2.99 2.87 2zwaA1 THR 160 H -0.15 0.33 -0.42 -0.55 8.28 7.49 2zwaA1 THR 160 HA -0.14 0.29 0.73 -0.75 4.39 4.51 2zwaA1 THR 160 HB -0.08 -0.06 -0.07 -0.04 4.32 4.07 2zwaA1 THR 160 HG23 -0.09 -0.02 -0.37 -0.04 1.22 0.70 2zwaA1 ILE 161 H -0.23 0.34 -0.21 -0.55 8.25 7.60 2zwaA1 ILE 161 HA -0.21 0.20 0.94 -0.75 4.18 4.36 2zwaA1 ILE 161 HB -0.50 0.05 0.16 -0.04 1.89 1.56 2zwaA1 ILE 161 HG12 -0.22 -0.01 -0.01 -0.04 1.49 1.21 2zwaA1 ILE 161 HG13 -0.25 0.05 -0.14 -0.04 1.21 0.83 2zwaA1 ILE 161 HG23 -0.85 -0.10 -0.05 -0.04 0.93 -0.11 2zwaA1 ILE 161 HD13 -0.38 -0.02 -0.02 -0.04 0.88 0.41 2zwaA1 PRO 162 HA -0.11 0.10 0.29 -0.51 4.44 4.20 2zwaA1 PRO 162 HB2 -0.07 -0.04 0.04 -0.04 2.28 2.16 2zwaA1 PRO 162 HB3 -0.06 0.12 0.13 -0.04 2.02 2.16 2zwaA1 PRO 162 HG2 -0.06 -0.01 0.09 -0.04 2.03 2.01 2zwaA1 PRO 162 HG3 -0.07 0.18 0.04 -0.04 2.03 2.14 2zwaA1 PRO 162 HD2 -0.13 0.01 0.21 -0.04 3.68 3.72 2zwaA1 PRO 162 HD3 -0.12 0.41 0.28 -0.04 3.65 4.17 2zwaA1 GLU 163 H -0.23 0.15 -0.16 -0.55 8.60 7.82 2zwaA1 GLU 163 HA -0.07 0.07 0.38 -0.75 4.29 3.91 2zwaA1 GLU 163 HB2 -0.42 0.00 0.03 -0.04 2.09 1.66 2zwaA1 GLU 163 HB3 -0.03 0.03 -0.02 -0.04 1.99 1.93 2zwaA1 GLU 163 HG2 0.10 0.03 0.01 -0.04 2.34 2.44 2zwaA1 GLU 163 HG3 -0.01 -0.00 0.02 -0.04 2.34 2.30 2zwaA1 LEU 164 H -0.43 0.25 -0.26 -0.55 8.37 7.39 2zwaA1 LEU 164 HA -0.13 0.07 0.54 -0.75 4.35 4.08 2zwaA1 LEU 164 HB2 -0.47 0.24 0.18 -0.04 1.64 1.55 2zwaA1 LEU 164 HB3 -0.71 -0.03 0.02 -0.04 1.64 0.87 2zwaA1 LEU 164 HG -1.07 -0.08 -0.02 -0.04 1.64 0.44 2zwaA1 LEU 164 HD13 -0.68 0.03 -0.10 -0.04 0.93 0.13 2zwaA1 LEU 164 HD23 -0.36 -0.00 -0.06 -0.04 0.89 0.42 2zwaA1 SER 165 H -0.18 0.58 0.03 -0.55 8.46 8.35 2zwaA1 SER 165 HA -0.03 0.00 0.31 -0.75 4.49 4.02 2zwaA1 SER 165 HB2 -0.11 0.00 -0.01 -0.04 3.95 3.79 2zwaA1 SER 165 HB3 -0.06 0.00 -0.42 -0.04 3.93 3.41 2zwaA1 LYS 166 H -0.06 0.54 -0.31 -0.55 8.42 8.04 2zwaA1 LYS 166 HA -0.02 0.09 0.32 -0.75 4.32 3.96 2zwaA1 LYS 166 HB2 -0.03 0.05 0.09 -0.04 1.87 1.94 2zwaA1 LYS 166 HB3 -0.02 0.07 0.06 -0.04 1.79 1.86 2zwaA1 LYS 166 HG2 -0.01 0.01 -0.18 -0.04 1.46 1.24 2zwaA1 LYS 166 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 2zwaA1 LYS 166 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 2zwaA1 LYS 166 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 2zwaA1 LYS 166 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 2zwaA1 LYS 166 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 2zwaA1 ILE 167 H 0.03 0.29 -0.33 -0.55 8.25 7.70 2zwaA1 ILE 167 HA 0.01 0.00 0.41 -0.75 4.18 3.84 2zwaA1 ILE 167 HB 0.20 0.12 0.14 -0.04 1.89 2.32 2zwaA1 ILE 167 HG12 0.07 -0.14 0.06 -0.04 1.49 1.44 2zwaA1 ILE 167 HG13 0.07 0.09 0.13 -0.04 1.21 1.46 2zwaA1 ILE 167 HG23 -0.05 0.00 -0.16 -0.04 0.93 0.68 2zwaA1 ILE 167 HD13 0.25 -0.01 0.01 -0.04 0.88 1.08 2zwaA1 ILE 168 H 0.03 0.27 -0.37 -0.55 8.25 7.63 2zwaA1 ILE 168 HA -0.02 0.23 0.81 -0.75 4.18 4.45 2zwaA1 ILE 168 HB 0.03 -0.08 0.10 -0.04 1.89 1.90 2zwaA1 ILE 168 HG12 0.10 0.18 -0.01 -0.04 1.49 1.72 2zwaA1 ILE 168 HG13 0.04 -0.04 -0.16 -0.04 1.21 1.01 2zwaA1 ILE 168 HG23 -0.31 -0.00 -0.20 -0.04 0.93 0.37 2zwaA1 ILE 168 HD13 0.03 -0.02 -0.15 -0.04 0.88 0.70 2zwaA1 GLY 169 H 0.00 0.31 -0.22 -0.55 8.43 7.97 2zwaA1 GLY 169 HA2 -0.00 0.03 0.29 -0.51 4.01 3.82 2zwaA1 GLY 169 HA3 0.01 0.03 0.28 -0.51 4.01 3.82 2zwaA1 LEU 170 H -0.00 0.33 -0.10 -0.55 8.37 8.06 2zwaA1 LEU 170 HA -0.01 0.08 0.66 -0.75 4.35 4.33 2zwaA1 LEU 170 HB2 -0.03 -0.04 0.02 -0.04 1.64 1.55 2zwaA1 LEU 170 HB3 -0.04 -0.02 0.10 -0.04 1.64 1.64 2zwaA1 LEU 170 HG 0.02 0.05 -0.13 -0.04 1.64 1.54 2zwaA1 LEU 170 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.79 2zwaA1 LEU 170 HD23 0.01 0.00 0.01 -0.04 0.89 0.86 2zwaA1 SER 171 H -0.04 0.08 0.14 -0.55 8.46 8.10 2zwaA1 SER 171 HA -0.03 0.05 0.49 -0.75 4.49 4.25 2zwaA1 SER 171 HB2 -0.03 0.05 0.14 -0.04 3.95 4.07 2zwaA1 SER 171 HB3 -0.07 0.05 0.18 -0.04 3.93 4.05 2zwaA1 GLU 172 H -0.04 0.14 0.15 -0.55 8.60 8.31 2zwaA1 GLU 172 HA -0.07 0.28 0.82 -0.75 4.29 4.56 2zwaA1 GLU 172 HB2 -0.04 -0.02 0.06 -0.04 2.09 2.05 2zwaA1 GLU 172 HB3 -0.06 0.01 0.16 -0.04 1.99 2.07 2zwaA1 GLU 172 HG2 -0.04 0.11 -0.12 -0.04 2.34 2.26 2zwaA1 GLU 172 HG3 -0.03 -0.05 0.08 -0.04 2.34 2.29 2zwaA1 ASP 173 H -0.05 0.03 -0.19 -0.55 8.40 7.64 2zwaA1 ASP 173 HA -0.02 0.22 0.76 -0.75 4.63 4.84 2zwaA1 ASP 173 HB2 -0.01 -0.03 0.04 -0.04 2.71 2.67 2zwaA1 ASP 173 HB3 0.01 0.01 0.12 -0.04 2.70 2.79 2zwaA1 LYS 174 H -0.10 0.19 -0.32 -0.55 8.42 7.64 2zwaA1 LYS 174 HA -0.09 0.09 0.86 -0.75 4.32 4.42 2zwaA1 LYS 174 HB2 -0.25 0.18 0.13 -0.04 1.87 1.89 2zwaA1 LYS 174 HB3 -0.66 0.10 0.08 -0.04 1.79 1.27 2zwaA1 LYS 174 HG2 -0.33 0.00 -0.06 -0.04 1.46 1.02 2zwaA1 LYS 174 HG3 -0.15 -0.15 -0.13 -0.04 1.46 1.00 2zwaA1 LYS 174 HD2 -0.19 -0.02 0.04 -0.04 1.69 1.48 2zwaA1 LYS 174 HD3 -0.46 0.12 0.04 -0.04 1.68 1.34 2zwaA1 LYS 174 HE2 -0.08 -0.00 -0.03 -0.04 2.99 2.83 2zwaA1 LYS 174 HE3 -0.06 -0.03 -0.01 -0.04 2.99 2.86 2zwaA1 ASP 175 H 0.12 0.12 0.13 -0.55 8.40 8.22 2zwaA1 ASP 175 HA -0.06 0.41 0.91 -0.75 4.63 5.14 2zwaA1 ASP 175 HB2 0.01 0.00 0.23 -0.04 2.71 2.91 2zwaA1 ASP 175 HB3 0.00 0.03 0.05 -0.04 2.70 2.74 2zwaA1 TYR 176 H -0.34 0.18 -0.12 -0.55 8.29 7.46 2zwaA1 TYR 176 HA -0.03 0.17 0.71 -0.75 4.56 4.66 2zwaA1 TYR 176 HB2 -0.02 0.04 0.02 -0.04 3.06 3.06 2zwaA1 TYR 176 HB3 -0.02 0.04 -0.19 -0.04 2.98 2.77 2zwaA1 TYR 176 HD2 -0.02 -0.03 -0.28 -0.04 7.15 6.78 2zwaA1 TYR 176 HE2 -0.02 0.02 -0.06 -0.04 6.85 6.75 2zwaA1 VAL 177 H 0.10 0.21 0.10 -0.55 8.24 8.10 2zwaA1 VAL 177 HA -0.12 0.23 0.84 -0.75 4.13 4.32 2zwaA1 VAL 177 HB -0.03 -0.05 -0.00 -0.04 2.12 1.99 2zwaA1 VAL 177 HG13 -0.07 0.04 -0.20 -0.04 0.97 0.69 2zwaA1 VAL 177 HG23 0.01 -0.01 -0.24 -0.04 0.95 0.67 2zwaA1 ASP 178 H 0.02 0.20 0.10 -0.55 8.40 8.17 2zwaA1 ASP 178 HA 0.11 0.11 0.51 -0.75 4.63 4.61 2zwaA1 ASP 178 HB2 0.02 -0.00 0.08 -0.04 2.71 2.78 2zwaA1 ASP 178 HB3 0.04 0.01 0.05 -0.04 2.70 2.76 2zwaA1 ASP 179 H 0.01 0.14 -0.26 -0.55 8.40 7.74 2zwaA1 ASP 179 HA 0.02 0.14 0.78 -0.75 4.63 4.81 2zwaA1 ASP 179 HB2 0.02 0.12 -0.25 -0.04 2.71 2.55 2zwaA1 ASP 179 HB3 -0.01 0.01 0.05 -0.04 2.70 2.72 2zwaA1 SER 180 H 0.02 0.23 0.08 -0.55 8.46 8.24 2zwaA1 SER 180 HA 0.00 0.17 0.41 -0.75 4.49 4.32 2zwaA1 SER 180 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 2zwaA1 SER 180 HB3 0.02 -0.01 0.04 -0.04 3.93 3.94 2zwaA1 ASN 181 H 0.01 -0.01 -0.42 -0.55 8.53 7.57 2zwaA1 ASN 181 HA 0.03 0.23 0.72 -0.75 4.76 4.99 2zwaA1 ASN 181 HB2 0.03 -0.04 -0.00 -0.04 2.88 2.83 2zwaA1 ASN 181 HB3 0.04 -0.00 0.06 -0.04 2.79 2.84 2zwaA1 ASN 181 HD21 0.03 0.02 -0.04 -0.04 7.03 6.99 2zwaA1 ASN 181 HD22 0.03 -0.00 -0.03 -0.04 7.74 7.69 2zwaA1 VAL 182 H -0.02 0.22 -0.31 -0.55 8.24 7.59 2zwaA1 VAL 182 HA -0.03 -0.02 0.51 -0.75 4.13 3.84 2zwaA1 VAL 182 HB -0.10 0.11 0.14 -0.04 2.12 2.23 2zwaA1 VAL 182 HG13 -0.42 -0.02 -0.05 -0.04 0.97 0.44 2zwaA1 VAL 182 HG23 -0.09 -0.04 0.03 -0.04 0.95 0.82 2zwaA1 ASP 183 H 0.09 0.09 0.17 -0.55 8.40 8.21 2zwaA1 ASP 183 HA 0.06 0.26 0.75 -0.75 4.63 4.95 2zwaA1 ASP 183 HB2 0.12 -0.09 0.15 -0.04 2.71 2.86 2zwaA1 ASP 183 HB3 0.10 0.07 -0.09 -0.04 2.70 2.74 2zwaA1 PHE 184 H -0.25 0.13 -0.02 -0.55 8.34 7.65 2zwaA1 PHE 184 HA 0.05 0.25 0.61 -0.75 4.62 4.77 2zwaA1 PHE 184 HB2 0.02 0.17 0.19 -0.04 3.15 3.49 2zwaA1 PHE 184 HB3 0.03 -0.05 -0.04 -0.04 3.06 2.96 2zwaA1 PHE 184 HD2 0.03 -0.03 -0.17 -0.04 7.28 7.07 2zwaA1 PHE 184 HE2 0.02 -0.00 -0.04 -0.04 7.38 7.32 2zwaA1 PHE 184 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.28 2zwaA1 LEU 185 H 0.19 0.60 0.34 -0.55 8.37 8.96 2zwaA1 LEU 185 HA -0.03 0.11 0.77 -0.75 4.35 4.45 2zwaA1 LEU 185 HB2 0.07 0.03 -0.31 -0.04 1.64 1.39 2zwaA1 LEU 185 HB3 0.19 -0.09 -0.03 -0.04 1.64 1.67 2zwaA1 LEU 185 HG 0.16 0.07 -0.21 -0.04 1.64 1.62 2zwaA1 LEU 185 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 2zwaA1 LEU 185 HD23 0.23 -0.00 -0.15 -0.04 0.89 0.93 2zwaA1 THR 186 H 0.10 0.22 0.15 -0.55 8.28 8.19 2zwaA1 THR 186 HA 0.08 0.22 1.11 -0.75 4.39 5.04 2zwaA1 THR 186 HB 0.12 -0.05 0.12 -0.04 4.32 4.47 2zwaA1 THR 186 HG23 0.05 0.02 -0.12 -0.04 1.22 1.12 2zwaA1 THR 187 H 0.07 0.52 0.26 -0.55 8.28 8.59 2zwaA1 THR 187 HA 0.05 0.14 0.63 -0.75 4.39 4.45 2zwaA1 THR 187 HB 0.06 0.20 0.25 -0.04 4.32 4.79 2zwaA1 THR 187 HG23 0.09 -0.03 -0.19 -0.04 1.22 1.05 2zwaA1 PRO 188 HA 0.01 0.06 0.36 -0.51 4.44 4.37 2zwaA1 PRO 188 HB2 0.02 0.07 0.05 -0.04 2.28 2.38 2zwaA1 PRO 188 HB3 0.01 0.02 0.09 -0.04 2.02 2.11 2zwaA1 PRO 188 HG2 0.02 0.06 0.10 -0.04 2.03 2.17 2zwaA1 PRO 188 HG3 0.02 -0.00 0.09 -0.04 2.03 2.09 2zwaA1 PRO 188 HD2 0.03 0.25 0.24 -0.04 3.68 4.16 2zwaA1 PRO 188 HD3 0.03 0.10 0.21 -0.04 3.65 3.95 2zwaA1 LYS 189 H 0.06 0.08 -0.18 -0.55 8.42 7.82 2zwaA1 LYS 189 HA 0.04 0.24 1.00 -0.75 4.32 4.85 2zwaA1 LYS 189 HB2 0.06 0.00 0.05 -0.04 1.87 1.93 2zwaA1 LYS 189 HB3 0.11 0.06 0.19 -0.04 1.79 2.11 2zwaA1 LYS 189 HG2 0.03 0.04 -0.26 -0.04 1.46 1.23 2zwaA1 LYS 189 HG3 0.03 -0.05 -0.09 -0.04 1.46 1.31 2zwaA1 LYS 189 HD2 0.07 0.02 0.03 -0.04 1.69 1.77 2zwaA1 LYS 189 HD3 0.05 0.15 -0.04 -0.04 1.68 1.81 2zwaA1 LYS 189 HE2 0.02 0.04 -0.03 -0.04 2.99 2.98 2zwaA1 LYS 189 HE3 0.03 -0.13 0.00 -0.04 2.99 2.84 2zwaA1 TYR 190 H 0.11 0.15 -0.18 -0.55 8.29 7.82 2zwaA1 TYR 190 HA 0.04 0.27 0.92 -0.75 4.56 5.03 2zwaA1 TYR 190 HB2 -0.17 0.07 -0.19 -0.04 3.06 2.73 2zwaA1 TYR 190 HB3 -0.07 -0.05 -0.01 -0.04 2.98 2.81 2zwaA1 TYR 190 HD2 -0.09 -0.02 -0.21 -0.04 7.15 6.79 2zwaA1 TYR 190 HE2 0.05 -0.05 -0.19 -0.04 6.85 6.61 2zwaA1 LEU 191 H -0.33 0.69 0.38 -0.55 8.37 8.56 2zwaA1 LEU 191 HA -0.11 0.29 1.00 -0.75 4.35 4.77 2zwaA1 LEU 191 HB2 -0.13 -0.11 0.12 -0.04 1.64 1.48 2zwaA1 LEU 191 HB3 -0.06 0.03 0.08 -0.04 1.64 1.65 2zwaA1 LEU 191 HG -0.07 0.04 -0.08 -0.04 1.64 1.48 2zwaA1 LEU 191 HD13 -0.05 -0.00 -0.05 -0.04 0.93 0.79 2zwaA1 LEU 191 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 2zwaA1 ALA 192 H -0.04 0.48 0.32 -0.55 8.40 8.62 2zwaA1 ALA 192 HA -0.10 0.21 0.88 -0.75 4.34 4.57 2zwaA1 ALA 192 HB3 0.14 -0.03 0.00 -0.04 1.41 1.49 2zwaA1 ARG 193 H 0.03 0.79 0.31 -0.55 8.46 9.04 2zwaA1 ARG 193 HA 0.10 0.15 0.95 -0.75 4.34 4.79 2zwaA1 ARG 193 HB2 0.03 -0.03 -0.01 -0.04 1.90 1.86 2zwaA1 ARG 193 HB3 0.04 0.03 -0.07 -0.04 1.80 1.75 2zwaA1 ARG 193 HG2 0.00 -0.06 -0.48 -0.04 1.67 1.09 2zwaA1 ARG 193 HG3 -0.01 0.02 -0.14 -0.04 1.67 1.50 2zwaA1 ARG 193 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2zwaA1 ARG 193 HD3 0.05 0.05 0.11 -0.04 3.22 3.39 2zwaA1 PRO 194 HA 0.09 0.17 0.62 -0.51 4.44 4.81 2zwaA1 PRO 194 HB2 0.10 -0.16 0.04 -0.04 2.28 2.22 2zwaA1 PRO 194 HB3 0.12 0.13 0.11 -0.04 2.02 2.34 2zwaA1 PRO 194 HG2 0.08 -0.02 0.13 -0.04 2.03 2.18 2zwaA1 PRO 194 HG3 0.13 -0.01 0.02 -0.04 2.03 2.13 2zwaA1 PRO 194 HD2 0.10 0.07 0.24 -0.04 3.68 4.05 2zwaA1 PRO 194 HD3 0.18 0.41 0.18 -0.04 3.65 4.38 2zwaA1 CYS 195 H 0.05 0.55 0.21 -0.55 8.50 8.76 2zwaA1 CYS 195 HA 0.05 0.04 0.39 -0.75 4.58 4.31 2zwaA1 CYS 195 HB2 0.11 0.22 -0.30 -0.04 2.97 2.96 2zwaA1 CYS 195 HB3 0.10 -0.06 -0.12 -0.04 2.97 2.84 2zwaA1 ASP 196 H 0.02 0.19 0.08 -0.55 8.40 8.14 2zwaA1 ASP 196 HA -0.40 0.08 0.78 -0.75 4.63 4.34 2zwaA1 ASP 196 HB2 0.09 0.02 0.16 -0.04 2.71 2.94 2zwaA1 ASP 196 HB3 0.03 0.02 0.22 -0.04 2.70 2.93 2zwaA1 LEU 197 H -0.28 0.22 0.03 -0.55 8.37 7.79 2zwaA1 LEU 197 HA -0.11 0.14 0.10 -0.75 4.35 3.72 2zwaA1 LEU 197 HB2 -0.16 -0.02 -0.03 -0.04 1.64 1.39 2zwaA1 LEU 197 HB3 -0.22 0.06 -0.02 -0.04 1.64 1.42 2zwaA1 LEU 197 HG -0.16 0.03 -0.04 -0.04 1.64 1.43 2zwaA1 LEU 197 HD13 -0.11 -0.01 -0.10 -0.04 0.93 0.67 2zwaA1 LEU 197 HD23 -0.27 0.02 -0.11 -0.04 0.89 0.48 2zwaA1 ASN 198 H -0.08 0.01 -0.47 -0.55 8.53 7.45 2zwaA1 ASN 198 HA -0.03 0.12 0.57 -0.75 4.76 4.67 2zwaA1 ASN 198 HB2 0.03 -0.03 -0.01 -0.04 2.88 2.82 2zwaA1 ASN 198 HB3 0.02 0.03 0.03 -0.04 2.79 2.83 2zwaA1 ASN 198 HD21 0.08 0.07 -0.01 -0.04 7.03 7.13 2zwaA1 ASN 198 HD22 0.09 -0.01 -0.00 -0.04 7.74 7.78 2zwaA1 ASP 199 H -0.00 0.56 -0.29 -0.55 8.40 8.11 2zwaA1 ASP 199 HA 0.03 0.12 0.76 -0.75 4.63 4.78 2zwaA1 ASP 199 HB2 0.03 -0.01 0.10 -0.04 2.71 2.80 2zwaA1 ASP 199 HB3 0.04 0.10 0.25 -0.04 2.70 3.05 2zwaA1 SER 200 H 0.03 0.35 -0.05 -0.55 8.46 8.23 2zwaA1 SER 200 HA 0.09 0.13 0.24 -0.75 4.49 4.20 2zwaA1 SER 200 HB2 0.04 0.00 -0.05 -0.04 3.95 3.90 2zwaA1 SER 200 HB3 0.05 0.10 -0.02 -0.04 3.93 4.01 2zwaA1 LYS 201 H 0.05 0.07 -0.21 -0.55 8.42 7.77 2zwaA1 LYS 201 HA 0.04 0.16 0.47 -0.75 4.32 4.24 2zwaA1 LYS 201 HB2 0.03 0.06 0.06 -0.04 1.87 1.97 2zwaA1 LYS 201 HB3 0.03 -0.06 0.05 -0.04 1.79 1.77 2zwaA1 LYS 201 HG2 0.02 0.01 -0.38 -0.04 1.46 1.07 2zwaA1 LYS 201 HG3 0.02 0.04 -0.01 -0.04 1.46 1.47 2zwaA1 LYS 201 HD2 0.01 0.02 -0.02 -0.04 1.69 1.67 2zwaA1 LYS 201 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 2zwaA1 LYS 201 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.89 2zwaA1 LYS 201 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 2zwaA1 MET 202 H 0.06 0.11 -0.21 -0.55 8.47 7.89 2zwaA1 MET 202 HA 0.03 0.08 0.46 -0.75 4.52 4.34 2zwaA1 MET 202 HB2 0.05 -0.06 0.11 -0.04 2.15 2.20 2zwaA1 MET 202 HB3 0.07 0.14 0.10 -0.04 2.03 2.30 2zwaA1 MET 202 HG2 0.06 0.05 -0.11 -0.04 2.63 2.59 2zwaA1 MET 202 HG3 0.03 0.02 0.07 -0.04 2.56 2.64 2zwaA1 MET 202 HE3 0.05 0.02 0.05 -0.04 2.10 2.18 2zwaA1 PHE 203 H 0.20 0.39 -0.26 -0.55 8.34 8.11 2zwaA1 PHE 203 HA 0.01 0.04 0.36 -0.75 4.62 4.28 2zwaA1 PHE 203 HB2 0.00 -0.04 -0.03 -0.04 3.15 3.03 2zwaA1 PHE 203 HB3 0.00 0.12 0.07 -0.04 3.06 3.22 2zwaA1 PHE 203 HD2 0.01 0.01 -0.10 -0.04 7.28 7.16 2zwaA1 PHE 203 HE2 0.01 0.07 -0.09 -0.04 7.38 7.33 2zwaA1 PHE 203 HZ -0.04 0.05 -0.09 -0.04 7.32 7.19 2zwaA1 SER 204 H 0.09 0.44 -0.20 -0.55 8.46 8.25 2zwaA1 SER 204 HA -0.16 0.07 0.31 -0.75 4.49 3.95 2zwaA1 SER 204 HB2 0.02 0.03 0.15 -0.04 3.95 4.11 2zwaA1 SER 204 HB3 -0.01 -0.00 0.02 -0.04 3.93 3.90 2zwaA1 THR 205 H -0.01 0.39 -0.29 -0.55 8.28 7.81 2zwaA1 THR 205 HA -0.02 0.03 0.45 -0.75 4.39 4.10 2zwaA1 THR 205 HB -0.01 0.12 0.14 -0.04 4.32 4.53 2zwaA1 THR 205 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 2zwaA1 LEU 206 H -0.07 0.46 -0.24 -0.55 8.37 7.98 2zwaA1 LEU 206 HA -0.05 -0.02 0.37 -0.75 4.35 3.90 2zwaA1 LEU 206 HB2 -0.01 0.03 0.09 -0.04 1.64 1.71 2zwaA1 LEU 206 HB3 -0.16 0.14 0.13 -0.04 1.64 1.70 2zwaA1 LEU 206 HG -0.04 0.01 -0.22 -0.04 1.64 1.35 2zwaA1 LEU 206 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 2zwaA1 LEU 206 HD23 0.09 0.00 -0.16 -0.04 0.89 0.77 2zwaA1 LEU 207 H -0.29 0.53 -0.19 -0.55 8.37 7.87 2zwaA1 LEU 207 HA -0.11 0.02 0.25 -0.75 4.35 3.75 2zwaA1 LEU 207 HB2 -0.14 0.14 0.04 -0.04 1.64 1.64 2zwaA1 LEU 207 HB3 -0.05 -0.02 -0.08 -0.04 1.64 1.45 2zwaA1 LEU 207 HG -0.91 0.11 -0.05 -0.04 1.64 0.76 2zwaA1 LEU 207 HD13 -0.20 -0.00 -0.19 -0.04 0.93 0.50 2zwaA1 LEU 207 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 2zwaA1 ASN 208 H -0.03 0.36 -0.40 -0.55 8.53 7.92 2zwaA1 ASN 208 HA 0.20 -0.02 0.50 -0.75 4.76 4.68 2zwaA1 ASN 208 HB2 0.03 0.12 0.16 -0.04 2.88 3.15 2zwaA1 ASN 208 HB3 0.12 -0.04 0.02 -0.04 2.79 2.84 2zwaA1 ASN 208 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.94 2zwaA1 ASN 208 HD22 0.00 -0.04 -0.01 -0.04 7.74 7.64 2zwaA1 GLU 209 H -0.01 0.56 0.02 -0.55 8.60 8.61 2zwaA1 GLU 209 HA 0.00 0.00 0.47 -0.75 4.29 4.01 2zwaA1 GLU 209 HB2 -0.04 0.09 0.12 -0.04 2.09 2.22 2zwaA1 GLU 209 HB3 -0.04 -0.05 0.03 -0.04 1.99 1.90 2zwaA1 GLU 209 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.25 2zwaA1 GLU 209 HG3 -0.02 0.25 0.06 -0.04 2.34 2.59 2zwaA1 CYS 210 H -0.06 0.45 -0.37 -0.55 8.50 7.98 2zwaA1 CYS 210 HA -0.07 0.11 0.59 -0.75 4.58 4.46 2zwaA1 CYS 210 HB2 -0.07 0.05 -0.01 -0.04 2.97 2.90 2zwaA1 CYS 210 HB3 -0.08 -0.01 0.05 -0.04 2.97 2.88 2zwaA1 GLN 211 H -0.12 0.36 -0.57 -0.55 8.47 7.59 2zwaA1 GLN 211 HA -0.82 -0.00 0.35 -0.75 4.36 3.13 2zwaA1 GLN 211 HB2 -0.21 0.16 -0.20 -0.04 2.15 1.86 2zwaA1 GLN 211 HB3 -0.40 -0.10 0.18 -0.04 2.02 1.66 2zwaA1 GLN 211 HG2 -0.04 -0.03 0.04 -0.04 2.40 2.33 2zwaA1 GLN 211 HG3 -0.08 0.15 -0.16 -0.04 2.39 2.26 2zwaA1 GLN 211 HE21 0.00 -0.06 -0.01 -0.04 6.97 6.86 2zwaA1 GLN 211 HE22 0.02 0.03 0.00 -0.04 7.69 7.70 2zwaA1 LEU 212 H -0.21 0.52 -0.12 -0.55 8.37 8.01 2zwaA1 LEU 212 HA -0.16 0.16 0.35 -0.75 4.35 3.95 2zwaA1 LEU 212 HB2 0.00 -0.01 0.00 -0.04 1.64 1.60 2zwaA1 LEU 212 HB3 0.06 0.01 0.05 -0.04 1.64 1.72 2zwaA1 LEU 212 HG -0.09 0.01 -0.19 -0.04 1.64 1.33 2zwaA1 LEU 212 HD13 0.02 -0.04 -0.08 -0.04 0.93 0.79 2zwaA1 LEU 212 HD23 -0.13 0.02 -0.13 -0.04 0.89 0.60 2zwaA1 TYR 213 H -0.69 -0.01 -0.55 -0.55 8.29 6.50 2zwaA1 TYR 213 HA 0.01 0.14 0.57 -0.75 4.56 4.52 2zwaA1 TYR 213 HB2 -0.01 -0.01 0.09 -0.04 3.06 3.08 2zwaA1 TYR 213 HB3 -0.01 -0.00 0.01 -0.04 2.98 2.93 2zwaA1 TYR 213 HD2 -0.02 -0.00 -0.22 -0.04 7.15 6.86 2zwaA1 TYR 213 HE2 -0.02 0.04 0.04 -0.04 6.85 6.86 2zwaA1 ASP 214 H -0.31 0.34 -0.30 -0.55 8.40 7.58 2zwaA1 ASP 214 HA 0.07 -0.00 0.44 -0.75 4.63 4.39 2zwaA1 ASP 214 HB2 -0.17 0.07 0.15 -0.04 2.71 2.72 2zwaA1 ASP 214 HB3 -0.12 0.09 0.14 -0.04 2.70 2.77 2zwaA1 PRO 215 HA -0.04 0.31 0.32 -0.51 4.44 4.52 2zwaA1 PRO 215 HB2 -0.03 -0.03 0.01 -0.04 2.28 2.19 2zwaA1 PRO 215 HB3 -0.01 0.01 0.13 -0.04 2.02 2.10 2zwaA1 PRO 215 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.01 2zwaA1 PRO 215 HG3 0.01 -0.01 0.10 -0.04 2.03 2.08 2zwaA1 PRO 215 HD2 0.04 -0.02 0.26 -0.04 3.68 3.93 2zwaA1 PRO 215 HD3 0.07 0.29 0.32 -0.04 3.65 4.29 2zwaA1 ASN 216 H -0.03 0.03 -0.35 -0.55 8.53 7.63 2zwaA1 ASN 216 HA -0.05 0.10 0.54 -0.75 4.76 4.59 2zwaA1 ASN 216 HB2 -0.03 -0.07 0.05 -0.04 2.88 2.79 2zwaA1 ASN 216 HB3 -0.04 0.03 -0.03 -0.04 2.79 2.70 2zwaA1 ASN 216 HD21 -0.03 -0.01 0.03 -0.04 7.03 6.98 2zwaA1 ASN 216 HD22 -0.03 0.00 0.00 -0.04 7.74 7.67 2zwaA1 VAL 217 H -0.07 0.42 -0.47 -0.55 8.24 7.57 2zwaA1 VAL 217 HA -0.08 0.19 0.95 -0.75 4.13 4.44 2zwaA1 VAL 217 HB -0.09 0.14 0.05 -0.04 2.12 2.18 2zwaA1 VAL 217 HG13 -0.11 -0.00 -0.30 -0.04 0.97 0.51 2zwaA1 VAL 217 HG23 -0.08 -0.06 -0.13 -0.04 0.95 0.64 2zwaA1 VAL 218 H -0.08 0.57 0.27 -0.55 8.24 8.45 2zwaA1 VAL 218 HA -0.07 0.34 0.86 -0.75 4.13 4.50 2zwaA1 VAL 218 HB -0.06 -0.00 0.17 -0.04 2.12 2.18 2zwaA1 VAL 218 HG13 0.07 -0.02 -0.16 -0.04 0.97 0.82 2zwaA1 VAL 218 HG23 -0.06 -0.01 -0.02 -0.04 0.95 0.81 2zwaA1 LYS 219 H 0.01 0.59 0.42 -0.55 8.42 8.89 2zwaA1 LYS 219 HA -0.23 0.18 1.01 -0.75 4.32 4.53 2zwaA1 LYS 219 HB2 0.05 0.08 0.15 -0.04 1.87 2.11 2zwaA1 LYS 219 HB3 -0.60 -0.12 0.01 -0.04 1.79 1.04 2zwaA1 LYS 219 HG2 -0.05 -0.07 -0.01 -0.04 1.46 1.29 2zwaA1 LYS 219 HG3 -0.25 -0.06 -0.02 -0.04 1.46 1.09 2zwaA1 LYS 219 HD2 -0.07 -0.04 -0.03 -0.04 1.69 1.51 2zwaA1 LYS 219 HD3 -0.09 -0.09 -0.48 -0.04 1.68 0.98 2zwaA1 LYS 219 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 2zwaA1 LYS 219 HE3 0.10 -0.16 -0.13 -0.04 2.99 2.76 2zwaA1 VAL 220 H -0.36 0.70 0.33 -0.55 8.24 8.36 2zwaA1 VAL 220 HA -0.04 0.12 0.93 -0.75 4.13 4.39 2zwaA1 VAL 220 HB -0.22 -0.07 0.14 -0.04 2.12 1.92 2zwaA1 VAL 220 HG13 -0.19 -0.02 -0.18 -0.04 0.97 0.54 2zwaA1 VAL 220 HG23 -0.27 0.02 -0.25 -0.04 0.95 0.41 2zwaA1 PHE 221 H 0.05 0.74 0.23 -0.55 8.34 8.81 2zwaA1 PHE 221 HA -0.17 0.20 0.90 -0.75 4.62 4.80 2zwaA1 PHE 221 HB2 -0.50 0.04 0.27 -0.04 3.15 2.92 2zwaA1 PHE 221 HB3 -0.62 -0.07 0.04 -0.04 3.06 2.37 2zwaA1 PHE 221 HD2 0.14 0.08 0.01 -0.04 7.28 7.47 2zwaA1 PHE 221 HE2 0.12 0.05 -0.04 -0.04 7.38 7.47 2zwaA1 PHE 221 HZ 0.05 0.04 -0.04 -0.04 7.32 7.33 2zwaA1 VAL 222 H -0.11 0.66 0.43 -0.55 8.24 8.68 2zwaA1 VAL 222 HA -0.18 0.30 1.10 -0.75 4.13 4.59 2zwaA1 VAL 222 HB -0.05 -0.07 0.12 -0.04 2.12 2.08 2zwaA1 VAL 222 HG13 -0.04 -0.03 -0.14 -0.04 0.97 0.72 2zwaA1 VAL 222 HG23 -0.10 0.03 -0.22 -0.04 0.95 0.62 2zwaA1 ALA 223 H -0.04 0.79 0.31 -0.55 8.40 8.91 2zwaA1 ALA 223 HA 0.03 0.31 0.97 -0.75 4.34 4.90 2zwaA1 ALA 223 HB3 0.18 -0.07 0.13 -0.04 1.41 1.61 2zwaA1 GLU 224 H 0.04 0.34 -0.02 -0.55 8.60 8.41 2zwaA1 GLU 224 HA 0.05 0.09 0.77 -0.75 4.29 4.44 2zwaA1 GLU 224 HB2 0.02 -0.01 0.00 -0.04 2.09 2.06 2zwaA1 GLU 224 HB3 0.06 0.06 0.14 -0.04 1.99 2.20 2zwaA1 GLU 224 HG2 0.08 0.02 -0.14 -0.04 2.34 2.26 2zwaA1 GLU 224 HG3 0.04 -0.00 0.00 -0.04 2.34 2.34 2zwaA1 VAL 225 H 0.05 0.86 0.45 -0.55 8.24 9.05 2zwaA1 VAL 225 HA -0.03 -0.10 0.46 -0.75 4.13 3.71 2zwaA1 VAL 225 HB 0.18 0.11 0.19 -0.04 2.12 2.56 2zwaA1 VAL 225 HG13 0.05 -0.02 0.08 -0.04 0.97 1.05 2zwaA1 VAL 225 HG23 0.18 -0.01 -0.09 -0.04 0.95 0.98 2zwaA1 SER 226 H 0.02 -0.07 -0.17 -0.55 8.46 7.70 2zwaA1 SER 226 HA 0.25 0.26 0.93 -0.75 4.49 5.18 2zwaA1 SER 226 HB2 0.09 -0.10 0.12 -0.04 3.95 4.02 2zwaA1 SER 226 HB3 0.10 0.31 -0.00 -0.04 3.93 4.30 2zwaA1 LEU 227 H 0.04 0.20 0.10 -0.55 8.37 8.17 2zwaA1 LEU 227 HA 0.01 0.07 0.49 -0.75 4.35 4.17 2zwaA1 LEU 227 HB2 0.04 0.02 0.11 -0.04 1.64 1.77 2zwaA1 LEU 227 HB3 -0.02 0.03 -0.04 -0.04 1.64 1.57 2zwaA1 LEU 227 HG -0.03 -0.05 0.06 -0.04 1.64 1.58 2zwaA1 LEU 227 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.86 2zwaA1 LEU 227 HD23 0.09 0.03 -0.02 -0.04 0.89 0.95 2zwaA1 ALA 228 H -0.12 -0.02 -0.40 -0.55 8.40 7.32 2zwaA1 ALA 228 HA -0.16 0.03 0.40 -0.75 4.34 3.86 2zwaA1 ALA 228 HB3 -0.44 0.03 0.02 -0.04 1.41 0.98 2zwaA1 TYR 229 H -0.11 0.41 -0.40 -0.55 8.29 7.64 2zwaA1 TYR 229 HA -0.03 0.23 0.53 -0.75 4.56 4.54 2zwaA1 TYR 229 HB2 0.04 0.02 0.05 -0.04 3.06 3.12 2zwaA1 TYR 229 HB3 0.03 0.01 0.09 -0.04 2.98 3.07 2zwaA1 TYR 229 HD2 0.03 0.14 -0.08 -0.04 7.15 7.20 2zwaA1 TYR 229 HE2 0.15 0.18 0.05 -0.04 6.85 7.18 2zwaA1 MET 230 H 0.02 0.42 -0.37 -0.55 8.47 8.00 2zwaA1 MET 230 HA 0.06 0.09 0.58 -0.75 4.52 4.50 2zwaA1 MET 230 HB2 -0.00 0.11 0.09 -0.04 2.15 2.31 2zwaA1 MET 230 HB3 0.00 -0.07 0.02 -0.04 2.03 1.94 2zwaA1 MET 230 HG2 0.03 -0.04 -0.09 -0.04 2.63 2.50 2zwaA1 MET 230 HG3 0.07 0.03 -0.11 -0.04 2.56 2.52 2zwaA1 MET 230 HE3 -0.07 -0.00 -0.41 -0.04 2.10 1.58 2zwaA1 LYS 231 H 0.02 0.10 0.16 -0.55 8.42 8.15 2zwaA1 LYS 231 HA -0.00 0.19 0.51 -0.75 4.32 4.27 2zwaA1 LYS 231 HB2 0.01 -0.09 0.14 -0.04 1.87 1.88 2zwaA1 LYS 231 HB3 -0.00 -0.01 0.08 -0.04 1.79 1.82 2zwaA1 LYS 231 HG2 0.01 0.10 0.06 -0.04 1.46 1.58 2zwaA1 LYS 231 HG3 0.02 0.02 0.10 -0.04 1.46 1.56 2zwaA1 LYS 231 HD2 0.01 -0.04 0.04 -0.04 1.69 1.67 2zwaA1 LYS 231 HD3 0.00 0.00 0.03 -0.04 1.68 1.68 2zwaA1 LYS 231 HE2 0.01 0.05 0.01 -0.04 2.99 3.02 2zwaA1 LYS 231 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 2zwaA1 PRO 232 HA 0.06 0.08 0.32 -0.51 4.44 4.39 2zwaA1 PRO 232 HB2 -0.02 0.05 -0.02 -0.04 2.28 2.25 2zwaA1 PRO 232 HB3 0.03 0.09 0.10 -0.04 2.02 2.19 2zwaA1 PRO 232 HG2 -0.08 0.07 0.07 -0.04 2.03 2.05 2zwaA1 PRO 232 HG3 -0.07 0.12 0.13 -0.04 2.03 2.16 2zwaA1 PRO 232 HD2 -0.02 0.07 0.16 -0.04 3.68 3.85 2zwaA1 PRO 232 HD3 -0.02 0.24 0.01 -0.04 3.65 3.84 2zwaA1 GLU 233 H -0.01 0.13 -0.22 -0.55 8.60 7.95 2zwaA1 GLU 233 HA -0.01 0.14 0.44 -0.75 4.29 4.10 2zwaA1 GLU 233 HB2 -0.01 -0.04 0.02 -0.04 2.09 2.02 2zwaA1 GLU 233 HB3 -0.01 0.05 0.00 -0.04 1.99 1.99 2zwaA1 GLU 233 HG2 -0.01 0.06 0.00 -0.04 2.34 2.35 2zwaA1 GLU 233 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.26 2zwaA1 ARG 234 H -0.01 0.20 -0.32 -0.55 8.46 7.78 2zwaA1 ARG 234 HA -0.02 0.11 0.54 -0.75 4.34 4.21 2zwaA1 ARG 234 HB2 -0.01 0.04 0.10 -0.04 1.90 1.99 2zwaA1 ARG 234 HB3 -0.02 0.01 0.05 -0.04 1.80 1.80 2zwaA1 ARG 234 HG2 -0.00 -0.10 -0.00 -0.04 1.67 1.52 2zwaA1 ARG 234 HG3 0.01 -0.05 0.08 -0.04 1.67 1.67 2zwaA1 ARG 234 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 2zwaA1 ARG 234 HD3 0.01 -0.02 0.12 -0.04 3.22 3.29 2zwaA1 SER 235 H -0.03 0.55 -0.05 -0.55 8.46 8.38 2zwaA1 SER 235 HA -0.08 0.03 0.46 -0.75 4.49 4.14 2zwaA1 SER 235 HB2 -0.08 -0.05 -0.01 -0.04 3.95 3.77 2zwaA1 SER 235 HB3 -0.04 0.06 0.05 -0.04 3.93 3.97 2zwaA1 ASP 236 H -0.05 0.58 -0.23 -0.55 8.40 8.15 2zwaA1 ASP 236 HA -0.22 0.03 0.37 -0.75 4.63 4.05 2zwaA1 ASP 236 HB2 -0.04 0.07 0.09 -0.04 2.71 2.80 2zwaA1 ASP 236 HB3 -0.08 -0.00 -0.04 -0.04 2.70 2.54 2zwaA1 SER 237 H -0.06 0.29 -0.42 -0.55 8.46 7.73 2zwaA1 SER 237 HA -0.03 0.06 0.45 -0.75 4.49 4.21 2zwaA1 SER 237 HB2 -0.03 0.12 0.19 -0.04 3.95 4.19 2zwaA1 SER 237 HB3 -0.00 -0.10 0.02 -0.04 3.93 3.81 2zwaA1 ILE 238 H -0.10 0.37 -0.24 -0.55 8.25 7.72 2zwaA1 ILE 238 HA -0.10 0.03 0.50 -0.75 4.18 3.86 2zwaA1 ILE 238 HB -0.16 0.13 0.15 -0.04 1.89 1.97 2zwaA1 ILE 238 HG12 -0.18 0.18 0.08 -0.04 1.49 1.53 2zwaA1 ILE 238 HG13 -0.27 -0.12 -0.01 -0.04 1.21 0.77 2zwaA1 ILE 238 HG23 -0.45 -0.02 -0.16 -0.04 0.93 0.26 2zwaA1 ILE 238 HD13 -0.70 0.03 -0.02 -0.04 0.88 0.15 2zwaA1 ILE 239 H -0.18 0.45 -0.10 -0.55 8.25 7.87 2zwaA1 ILE 239 HA -0.26 -0.00 0.31 -0.75 4.18 3.47 2zwaA1 ILE 239 HB -0.39 0.09 0.12 -0.04 1.89 1.67 2zwaA1 ILE 239 HG12 -1.42 -0.03 -0.06 -0.04 1.49 -0.06 2zwaA1 ILE 239 HG13 -0.43 0.06 0.02 -0.04 1.21 0.82 2zwaA1 ILE 239 HG23 -0.64 0.02 -0.19 -0.04 0.93 0.07 2zwaA1 ILE 239 HD13 -0.83 -0.03 -0.14 -0.04 0.88 -0.16 2zwaA1 GLU 240 H -0.08 0.54 -0.17 -0.55 8.60 8.34 2zwaA1 GLU 240 HA 0.00 0.31 0.45 -0.75 4.29 4.29 2zwaA1 GLU 240 HB2 -0.05 0.03 0.13 -0.04 2.09 2.15 2zwaA1 GLU 240 HB3 -0.02 -0.02 0.10 -0.04 1.99 2.00 2zwaA1 GLU 240 HG2 -0.02 -0.04 -0.09 -0.04 2.34 2.15 2zwaA1 GLU 240 HG3 -0.03 0.12 0.05 -0.04 2.34 2.43 2zwaA1 ALA 241 H 0.06 0.43 -0.27 -0.55 8.40 8.07 2zwaA1 ALA 241 HA 0.04 0.00 0.41 -0.75 4.34 4.04 2zwaA1 ALA 241 HB3 0.20 -0.01 0.08 -0.04 1.41 1.64 2zwaA1 THR 242 H 0.10 0.45 -0.26 -0.55 8.28 8.03 2zwaA1 THR 242 HA -0.14 0.03 0.37 -0.75 4.39 3.90 2zwaA1 THR 242 HB -0.98 -0.03 0.02 -0.04 4.32 3.29 2zwaA1 THR 242 HG23 -0.31 0.04 -0.03 -0.04 1.22 0.88 2zwaA1 SER 243 H 0.06 0.36 -0.38 -0.55 8.46 7.96 2zwaA1 SER 243 HA -0.59 -0.02 0.25 -0.75 4.49 3.37 2zwaA1 SER 243 HB2 -0.54 -0.01 0.05 -0.04 3.95 3.41 2zwaA1 SER 243 HB3 -0.14 0.10 0.11 -0.04 3.93 3.96 2zwaA1 LYS 244 H -0.02 0.30 -0.55 -0.55 8.42 7.59 2zwaA1 LYS 244 HA -0.04 0.06 0.47 -0.75 4.32 4.06 2zwaA1 LYS 244 HB2 0.00 0.05 -0.03 -0.04 1.87 1.86 2zwaA1 LYS 244 HB3 -0.01 -0.10 0.12 -0.04 1.79 1.75 2zwaA1 LYS 244 HG2 -0.02 0.24 0.07 -0.04 1.46 1.71 2zwaA1 LYS 244 HG3 -0.01 -0.12 0.02 -0.04 1.46 1.32 2zwaA1 LYS 244 HD2 -0.03 -0.07 -0.01 -0.04 1.69 1.54 2zwaA1 LYS 244 HD3 -0.05 0.04 -0.16 -0.04 1.68 1.47 2zwaA1 LYS 244 HE2 -0.02 0.13 -0.05 -0.04 2.99 3.00 2zwaA1 LYS 244 HE3 -0.02 -0.10 -0.04 -0.04 2.99 2.80 2zwaA1 MET 245 H 0.05 0.52 -0.49 -0.55 8.47 8.00 2zwaA1 MET 245 HA 0.09 0.03 0.80 -0.75 4.52 4.68 2zwaA1 MET 245 HB2 0.27 0.02 0.10 -0.04 2.15 2.49 2zwaA1 MET 245 HB3 0.16 0.29 -0.04 -0.04 2.03 2.40 2zwaA1 MET 245 HG2 0.08 0.02 -0.07 -0.04 2.63 2.62 2zwaA1 MET 245 HG3 0.24 -0.09 -0.08 -0.04 2.56 2.58 2zwaA1 MET 245 HE3 0.04 0.02 -0.20 -0.04 2.10 1.92 2zwaA1 GLU 246 H 0.05 0.13 0.08 -0.55 8.60 8.31 2zwaA1 GLU 246 HA 0.01 -0.05 0.31 -0.75 4.29 3.81 2zwaA1 GLU 246 HB2 0.01 -0.02 0.14 -0.04 2.09 2.18 2zwaA1 GLU 246 HB3 0.00 0.07 0.09 -0.04 1.99 2.11 2zwaA1 GLU 246 HG2 -0.03 -0.06 0.04 -0.04 2.34 2.25 2zwaA1 GLU 246 HG3 -0.08 0.08 -0.14 -0.04 2.34 2.16 2zwaA1 ASN 247 H -0.03 0.02 0.17 -0.55 8.53 8.15 2zwaA1 ASN 247 HA -0.49 -0.15 0.37 -0.75 4.76 3.73 2zwaA1 ASN 247 HB2 -0.19 0.41 0.02 -0.04 2.88 3.08 2zwaA1 ASN 247 HB3 -0.51 -0.07 0.18 -0.04 2.79 2.35 2zwaA1 ASN 247 HD21 -0.15 -0.15 -0.00 -0.04 7.03 6.68 2zwaA1 ASN 247 HD22 -0.16 0.61 0.06 -0.04 7.74 8.21 2zwaA1 SER 248 H 0.22 0.00 0.15 -0.55 8.46 8.29 2zwaA1 SER 248 HA 0.26 0.27 1.16 -0.75 4.49 5.43 2zwaA1 SER 248 HB2 0.39 -0.03 0.01 -0.04 3.95 4.28 2zwaA1 SER 248 HB3 0.67 -0.04 -0.03 -0.04 3.93 4.48 2zwaA1 HIS 249 H 0.38 0.67 0.37 -0.55 8.41 9.28 2zwaA1 HIS 249 HA 0.29 0.19 1.07 -0.75 4.63 5.42 2zwaA1 HIS 249 HB2 -0.01 -0.04 0.23 -0.04 3.26 3.40 2zwaA1 HIS 249 HB3 0.05 -0.02 0.04 -0.04 3.20 3.23 2zwaA1 HIS 249 HD2 0.08 0.19 -0.10 -0.04 6.97 7.09 2zwaA1 HIS 249 HE1 -2.89 -0.01 -0.12 -0.04 7.75 4.69 2zwaA1 PHE 250 H 0.20 0.68 0.31 -0.55 8.34 8.98 2zwaA1 PHE 250 HA 0.13 0.23 0.87 -0.75 4.62 5.09 2zwaA1 PHE 250 HB2 -0.61 0.05 -0.14 -0.04 3.15 2.40 2zwaA1 PHE 250 HB3 -0.42 -0.08 0.05 -0.04 3.06 2.57 2zwaA1 PHE 250 HD2 0.02 0.03 -0.29 -0.04 7.28 7.00 2zwaA1 PHE 250 HE2 -0.00 -0.04 -0.16 -0.04 7.38 7.14 2zwaA1 PHE 250 HZ -0.02 -0.09 -0.14 -0.04 7.32 7.03 2zwaA1 ILE 251 H -0.20 0.87 0.33 -0.55 8.25 8.71 2zwaA1 ILE 251 HA -0.03 0.34 1.16 -0.75 4.18 4.90 2zwaA1 ILE 251 HB -0.13 -0.05 0.15 -0.04 1.89 1.81 2zwaA1 ILE 251 HG12 -0.51 0.03 -0.09 -0.04 1.49 0.88 2zwaA1 ILE 251 HG13 -0.22 -0.05 -0.29 -0.04 1.21 0.61 2zwaA1 ILE 251 HG23 -0.08 -0.02 -0.19 -0.04 0.93 0.60 2zwaA1 ILE 251 HD13 -0.32 0.01 -0.15 -0.04 0.88 0.38 2zwaA1 ILE 252 H 0.02 0.71 0.33 -0.55 8.25 8.76 2zwaA1 ILE 252 HA 0.13 0.16 1.06 -0.75 4.18 4.77 2zwaA1 ILE 252 HB 0.44 0.00 -0.09 -0.04 1.89 2.20 2zwaA1 ILE 252 HG12 0.07 -0.05 -0.18 -0.04 1.49 1.29 2zwaA1 ILE 252 HG13 0.14 0.15 0.17 -0.04 1.21 1.63 2zwaA1 ILE 252 HG23 0.07 0.03 -0.02 -0.04 0.93 0.97 2zwaA1 ILE 252 HD13 0.11 -0.03 -0.08 -0.04 0.88 0.84 2zwaA1 LEU 253 H 0.05 0.57 0.33 -0.55 8.37 8.78 2zwaA1 LEU 253 HA 0.03 0.46 1.06 -0.75 4.35 5.15 2zwaA1 LEU 253 HB2 0.02 0.01 -0.08 -0.04 1.64 1.54 2zwaA1 LEU 253 HB3 0.05 -0.16 0.25 -0.04 1.64 1.74 2zwaA1 LEU 253 HG 0.03 0.12 0.07 -0.04 1.64 1.82 2zwaA1 LEU 253 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 2zwaA1 LEU 253 HD23 0.12 -0.00 -0.14 -0.04 0.89 0.83 2zwaA1 GLU 254 H 0.01 0.50 0.29 -0.55 8.60 8.86 2zwaA1 GLU 254 HA 0.00 0.07 0.58 -0.75 4.29 4.19 2zwaA1 GLU 254 HB2 -0.14 -0.12 0.22 -0.04 2.09 2.01 2zwaA1 GLU 254 HB3 -0.04 -0.01 -0.04 -0.04 1.99 1.86 2zwaA1 GLU 254 HG2 -0.02 -0.02 -0.23 -0.04 2.34 2.03 2zwaA1 GLU 254 HG3 -0.08 0.24 -0.23 -0.04 2.34 2.23 2zwaA1 GLN 255 H -0.27 0.03 0.19 -0.55 8.47 7.87 2zwaA1 GLN 255 HA -0.65 0.33 0.58 -0.75 4.36 3.86 2zwaA1 GLN 255 HB2 -0.34 -0.13 0.11 -0.04 2.15 1.75 2zwaA1 GLN 255 HB3 -0.29 0.16 0.09 -0.04 2.02 1.94 2zwaA1 GLN 255 HG2 -0.40 0.04 0.04 -0.04 2.40 2.03 2zwaA1 GLN 255 HG3 -1.24 0.06 0.04 -0.04 2.39 1.20 2zwaA1 GLN 255 HE21 -0.22 0.01 0.02 -0.04 6.97 6.74 2zwaA1 GLN 255 HE22 0.05 0.06 0.00 -0.04 7.69 7.76 2zwaA1 LEU 256 H -0.21 0.64 0.26 -0.55 8.37 8.52 2zwaA1 LEU 256 HA -0.08 0.21 0.73 -0.75 4.35 4.46 2zwaA1 LEU 256 HB2 -0.17 0.02 0.03 -0.04 1.64 1.49 2zwaA1 LEU 256 HB3 -0.11 0.12 0.12 -0.04 1.64 1.73 2zwaA1 LEU 256 HG -0.12 -0.04 -0.38 -0.04 1.64 1.06 2zwaA1 LEU 256 HD13 -0.11 -0.01 -0.17 -0.04 0.93 0.60 2zwaA1 LEU 256 HD23 -0.06 -0.01 -0.32 -0.04 0.89 0.45 2zwaA1 ILE 257 H -0.04 0.43 0.12 -0.55 8.25 8.21 2zwaA1 ILE 257 HA 0.05 0.12 0.54 -0.75 4.18 4.14 2zwaA1 ILE 257 HB 0.06 0.02 -0.08 -0.04 1.89 1.85 2zwaA1 ILE 257 HG12 -0.02 0.10 -0.12 -0.04 1.49 1.40 2zwaA1 ILE 257 HG13 -0.00 -0.10 0.11 -0.04 1.21 1.18 2zwaA1 ILE 257 HG23 0.06 -0.00 -0.15 -0.04 0.93 0.79 2zwaA1 ILE 257 HD13 -0.03 -0.01 -0.17 -0.04 0.88 0.63 2zwaA1 PRO 258 HA -0.05 0.05 0.17 -0.51 4.44 4.10 2zwaA1 PRO 258 HB2 -0.12 -0.01 0.03 -0.04 2.28 2.14 2zwaA1 PRO 258 HB3 -0.11 -0.05 0.14 -0.04 2.02 1.96 2zwaA1 PRO 258 HG2 -0.27 0.16 0.10 -0.04 2.03 1.98 2zwaA1 PRO 258 HG3 -0.17 0.01 0.14 -0.04 2.03 1.97 2zwaA1 PRO 258 HD2 -0.43 0.04 0.03 -0.04 3.68 3.28 2zwaA1 PRO 258 HD3 -0.27 0.16 -0.35 -0.04 3.65 3.14 2zwaA1 LYS 259 H 0.05 0.10 -0.37 -0.55 8.42 7.65 2zwaA1 LYS 259 HA 0.06 0.20 0.85 -0.75 4.32 4.67 2zwaA1 LYS 259 HB2 0.27 -0.02 0.05 -0.04 1.87 2.12 2zwaA1 LYS 259 HB3 0.22 -0.06 0.18 -0.04 1.79 2.09 2zwaA1 LYS 259 HG2 0.02 -0.09 -0.22 -0.04 1.46 1.12 2zwaA1 LYS 259 HG3 0.11 0.09 -0.20 -0.04 1.46 1.42 2zwaA1 LYS 259 HD2 -0.00 -0.10 -0.02 -0.04 1.69 1.53 2zwaA1 LYS 259 HD3 -0.00 0.17 -0.07 -0.04 1.68 1.73 2zwaA1 LYS 259 HE2 -0.07 -0.04 -0.07 -0.04 2.99 2.77 2zwaA1 LYS 259 HE3 -0.04 0.23 -0.10 -0.04 2.99 3.04 2zwaA1 GLY 260 H 0.07 0.59 -0.16 -0.55 8.43 8.39 2zwaA1 GLY 260 HA2 0.07 0.12 0.34 -0.51 4.01 4.04 2zwaA1 GLY 260 HA3 0.18 0.11 0.58 -0.51 4.01 4.37 2zwaA1 PRO 261 HA -0.09 0.09 0.22 -0.51 4.44 4.14 2zwaA1 PRO 261 HB2 -0.72 0.06 -0.02 -0.04 2.28 1.56 2zwaA1 PRO 261 HB3 -0.23 0.04 0.08 -0.04 2.02 1.87 2zwaA1 PRO 261 HG2 -0.11 0.05 0.06 -0.04 2.03 1.99 2zwaA1 PRO 261 HG3 -0.07 0.07 0.08 -0.04 2.03 2.06 2zwaA1 PRO 261 HD2 0.16 0.11 0.15 -0.04 3.68 4.06 2zwaA1 PRO 261 HD3 0.06 0.11 0.24 -0.04 3.65 4.02 2zwaA1 PHE 262 H 0.24 0.05 -0.46 -0.55 8.34 7.61 2zwaA1 PHE 262 HA -0.09 0.27 0.93 -0.75 4.62 4.98 2zwaA1 PHE 262 HB2 0.18 -0.06 -0.06 -0.04 3.15 3.16 2zwaA1 PHE 262 HB3 -0.20 0.15 0.05 -0.04 3.06 3.02 2zwaA1 PHE 262 HD2 0.05 0.07 0.02 -0.04 7.28 7.38 2zwaA1 PHE 262 HE2 0.03 0.00 -0.03 -0.04 7.38 7.34 2zwaA1 PHE 262 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.25 2zwaA1 GLU 263 H 0.19 0.19 -0.19 -0.55 8.60 8.24 2zwaA1 GLU 263 HA -0.60 0.10 0.47 -0.75 4.29 3.51 2zwaA1 GLU 263 HB2 0.40 0.10 -0.01 -0.04 2.09 2.55 2zwaA1 GLU 263 HB3 0.24 -0.12 -0.03 -0.04 1.99 2.04 2zwaA1 GLU 263 HG2 0.36 0.11 0.10 -0.04 2.34 2.86 2zwaA1 GLU 263 HG3 0.34 0.00 0.00 -0.04 2.34 2.64 2zwaA1 PRO 264 HA -0.14 0.19 0.37 -0.51 4.44 4.35 2zwaA1 PRO 264 HB2 0.10 -0.21 0.12 -0.04 2.28 2.25 2zwaA1 PRO 264 HB3 0.00 0.27 0.11 -0.04 2.02 2.36 2zwaA1 PRO 264 HG2 0.05 -0.04 0.01 -0.04 2.03 2.01 2zwaA1 PRO 264 HG3 -0.18 0.11 0.01 -0.04 2.03 1.93 2zwaA1 PRO 264 HD2 -0.02 0.05 0.18 -0.04 3.68 3.86 2zwaA1 PRO 264 HD3 -1.10 0.21 0.21 -0.04 3.65 2.93 2zwaA1 PHE 265 H 0.24 0.09 -0.09 -0.55 8.34 8.04 2zwaA1 PHE 265 HA -0.00 0.07 0.42 -0.75 4.62 4.35 2zwaA1 PHE 265 HB2 0.04 -0.03 0.02 -0.04 3.15 3.14 2zwaA1 PHE 265 HB3 -0.12 0.01 -0.00 -0.04 3.06 2.90 2zwaA1 PHE 265 HD2 -0.51 -0.00 -0.25 -0.04 7.28 6.48 2zwaA1 PHE 265 HE2 0.16 -0.02 -0.12 -0.04 7.38 7.36 2zwaA1 PHE 265 HZ 0.37 0.03 -0.16 -0.04 7.32 7.53 2zwaA1 SER 266 H 0.27 0.03 -0.30 -0.55 8.46 7.91 2zwaA1 SER 266 HA 0.11 0.03 0.35 -0.75 4.49 4.22 2zwaA1 SER 266 HB2 0.13 0.07 -0.07 -0.04 3.95 4.04 2zwaA1 SER 266 HB3 0.11 0.01 -0.04 -0.04 3.93 3.96 2zwaA1 LYS 267 H -0.03 0.66 -0.37 -0.55 8.42 8.12 2zwaA1 LYS 267 HA -0.12 0.16 0.44 -0.75 4.32 4.05 2zwaA1 LYS 267 HB2 -0.09 0.13 -0.03 -0.04 1.87 1.84 2zwaA1 LYS 267 HB3 -0.06 0.01 0.06 -0.04 1.79 1.75 2zwaA1 LYS 267 HG2 -0.04 -0.11 -0.02 -0.04 1.46 1.25 2zwaA1 LYS 267 HG3 -0.05 0.01 0.12 -0.04 1.46 1.50 2zwaA1 LYS 267 HD2 -0.03 -0.09 -0.05 -0.04 1.69 1.48 2zwaA1 LYS 267 HD3 0.04 -0.00 0.00 -0.04 1.68 1.68 2zwaA1 LYS 267 HE2 0.10 -0.09 0.15 -0.04 2.99 3.10 2zwaA1 LYS 267 HE3 -0.14 0.03 -0.06 -0.04 2.99 2.78 2zwaA1 GLN 268 H -0.08 0.36 -0.17 -0.55 8.47 8.03 2zwaA1 GLN 268 HA -0.03 0.03 0.39 -0.75 4.36 3.99 2zwaA1 GLN 268 HB2 -0.07 0.02 0.03 -0.04 2.15 2.09 2zwaA1 GLN 268 HB3 -0.19 0.04 0.09 -0.04 2.02 1.92 2zwaA1 GLN 268 HG2 -0.07 -0.12 -0.32 -0.04 2.40 1.84 2zwaA1 GLN 268 HG3 -0.03 0.12 -0.30 -0.04 2.39 2.15 2zwaA1 GLN 268 HE21 0.02 -0.08 0.08 -0.04 6.97 6.96 2zwaA1 GLN 268 HE22 0.03 0.72 0.44 -0.04 7.69 8.84 2zwaA1 MET 269 H -0.16 0.60 -0.09 -0.55 8.47 8.28 2zwaA1 MET 269 HA -0.22 0.02 0.47 -0.75 4.52 4.03 2zwaA1 MET 269 HB2 -0.16 -0.02 0.06 -0.04 2.15 2.00 2zwaA1 MET 269 HB3 -0.04 0.08 0.16 -0.04 2.03 2.18 2zwaA1 MET 269 HG2 -0.08 -0.03 -0.23 -0.04 2.63 2.25 2zwaA1 MET 269 HG3 -0.51 -0.03 0.02 -0.04 2.56 2.00 2zwaA1 MET 269 HE3 0.04 0.04 0.02 -0.04 2.10 2.16 2zwaA1 LEU 270 H -0.03 0.72 -0.02 -0.55 8.37 8.49 2zwaA1 LEU 270 HA 0.03 -0.06 0.45 -0.75 4.35 4.00 2zwaA1 LEU 270 HB2 -0.07 0.18 0.16 -0.04 1.64 1.87 2zwaA1 LEU 270 HB3 -0.05 -0.08 0.05 -0.04 1.64 1.53 2zwaA1 LEU 270 HG -0.04 0.12 0.11 -0.04 1.64 1.79 2zwaA1 LEU 270 HD13 -0.11 0.02 -0.01 -0.04 0.93 0.79 2zwaA1 LEU 270 HD23 -0.07 -0.03 -0.01 -0.04 0.89 0.74 2zwaA1 ALA 271 H -0.01 0.51 -0.21 -0.55 8.40 8.14 2zwaA1 ALA 271 HA 0.00 -0.02 0.45 -0.75 4.34 4.02 2zwaA1 ALA 271 HB3 -0.00 0.03 0.12 -0.04 1.41 1.52 2zwaA1 HIS 272 H 0.08 0.60 -0.07 -0.55 8.41 8.48 2zwaA1 HIS 272 HA -0.05 -0.01 0.43 -0.75 4.63 4.24 2zwaA1 HIS 272 HB2 -0.03 0.26 0.24 -0.04 3.26 3.70 2zwaA1 HIS 272 HB3 -0.21 0.11 0.28 -0.04 3.20 3.34 2zwaA1 HIS 272 HD2 -1.36 -0.01 -0.12 -0.04 6.97 5.43 2zwaA1 HIS 272 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 2zwaA1 PHE 273 H 0.18 0.51 -0.09 -0.55 8.34 8.39 2zwaA1 PHE 273 HA -0.09 0.06 0.42 -0.75 4.62 4.25 2zwaA1 PHE 273 HB2 -0.04 0.02 0.16 -0.04 3.15 3.25 2zwaA1 PHE 273 HB3 0.05 0.19 0.01 -0.04 3.06 3.27 2zwaA1 PHE 273 HD2 0.00 0.25 0.07 -0.04 7.28 7.55 2zwaA1 PHE 273 HE2 -0.34 -0.02 0.01 -0.04 7.38 6.98 2zwaA1 PHE 273 HZ 0.25 -0.03 -0.01 -0.04 7.32 7.49 2zwaA1 LYS 274 H 0.08 0.51 -0.21 -0.55 8.42 8.24 2zwaA1 LYS 274 HA 0.05 -0.04 0.41 -0.75 4.32 3.99 2zwaA1 LYS 274 HB2 0.03 0.05 0.15 -0.04 1.87 2.06 2zwaA1 LYS 274 HB3 0.01 0.13 0.18 -0.04 1.79 2.07 2zwaA1 LYS 274 HG2 0.01 -0.00 -0.09 -0.04 1.46 1.34 2zwaA1 LYS 274 HG3 0.02 -0.06 0.05 -0.04 1.46 1.43 2zwaA1 LYS 274 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 2zwaA1 LYS 274 HD3 0.00 0.03 -0.00 -0.04 1.68 1.68 2zwaA1 LYS 274 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2zwaA1 LYS 274 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2zwaA1 ARG 275 H -0.05 0.64 -0.11 -0.55 8.46 8.40 2zwaA1 ARG 275 HA -0.02 -0.00 0.41 -0.75 4.34 3.97 2zwaA1 ARG 275 HB2 -0.11 0.13 0.15 -0.04 1.90 2.03 2zwaA1 ARG 275 HB3 -0.05 -0.07 0.06 -0.04 1.80 1.69 2zwaA1 ARG 275 HG2 -0.01 -0.08 0.04 -0.04 1.67 1.58 2zwaA1 ARG 275 HG3 -0.02 0.25 0.07 -0.04 1.67 1.93 2zwaA1 ARG 275 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.16 2zwaA1 ARG 275 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.14 2zwaA1 ASN 276 H -0.15 0.35 -0.42 -0.55 8.53 7.77 2zwaA1 ASN 276 HA -0.08 0.11 0.72 -0.75 4.76 4.75 2zwaA1 ASN 276 HB2 -0.23 0.06 0.11 -0.04 2.88 2.78 2zwaA1 ASN 276 HB3 -0.12 -0.05 0.15 -0.04 2.79 2.73 2zwaA1 ASN 276 HD21 -0.46 -0.10 -0.03 -0.04 7.03 6.40 2zwaA1 ASN 276 HD22 -0.52 0.45 0.09 -0.04 7.74 7.71 2zwaA1 ASP 277 H -0.00 0.44 -0.60 -0.55 8.40 7.69 2zwaA1 ASP 277 HA 0.04 0.04 0.32 -0.75 4.63 4.28 2zwaA1 ASP 277 HB2 -0.02 0.14 -0.04 -0.04 2.71 2.75 2zwaA1 ASP 277 HB3 0.07 -0.10 0.23 -0.04 2.70 2.86 2zwaA1 SER 278 H 0.05 0.49 -0.36 -0.55 8.46 8.09 2zwaA1 SER 278 HA 0.01 0.10 0.61 -0.75 4.49 4.46 2zwaA1 SER 278 HB2 -0.26 -0.10 0.10 -0.04 3.95 3.65 2zwaA1 SER 278 HB3 -0.12 0.14 -0.21 -0.04 3.93 3.70 2zwaA1 PRO 279 HA 0.14 -0.01 0.07 -0.51 4.44 4.14 2zwaA1 PRO 279 HB2 0.04 0.02 -0.20 -0.04 2.28 2.10 2zwaA1 PRO 279 HB3 0.05 0.02 -0.00 -0.04 2.02 2.05 2zwaA1 PRO 279 HG2 0.06 -0.00 -0.02 -0.04 2.03 2.03 2zwaA1 PRO 279 HG3 0.05 0.02 -0.01 -0.04 2.03 2.05 2zwaA1 PRO 279 HD2 0.07 0.13 -0.05 -0.04 3.68 3.79 2zwaA1 PRO 279 HD3 0.06 0.09 -0.21 -0.04 3.65 3.55 2zwaA1 LEU 280 H -0.02 0.13 0.11 -0.55 8.37 8.05 2zwaA1 LEU 280 HA -0.18 0.17 0.66 -0.75 4.35 4.24 2zwaA1 LEU 280 HB2 -0.18 -0.00 0.16 -0.04 1.64 1.57 2zwaA1 LEU 280 HB3 -0.27 -0.09 0.02 -0.04 1.64 1.25 2zwaA1 LEU 280 HG -0.55 0.03 0.06 -0.04 1.64 1.14 2zwaA1 LEU 280 HD13 -0.60 -0.00 -0.04 -0.04 0.93 0.25 2zwaA1 LEU 280 HD23 -0.94 0.01 -0.08 -0.04 0.89 -0.16 2zwaA1 GLN 281 H -0.06 0.45 0.19 -0.55 8.47 8.51 2zwaA1 GLN 281 HA -0.03 0.14 0.58 -0.75 4.36 4.29 2zwaA1 GLN 281 HB2 0.00 0.18 -0.49 -0.04 2.15 1.80 2zwaA1 GLN 281 HB3 -0.01 -0.14 -0.09 -0.04 2.02 1.75 2zwaA1 GLN 281 HG2 0.02 -0.07 -0.34 -0.04 2.40 1.97 2zwaA1 GLN 281 HG3 0.05 0.37 -0.15 -0.04 2.39 2.61 2zwaA1 GLN 281 HE21 0.05 -0.15 0.03 -0.04 6.97 6.85 2zwaA1 GLN 281 HE22 0.07 0.62 0.11 -0.04 7.69 8.45 2zwaA1 SER 282 H -0.06 0.41 0.13 -0.55 8.46 8.40 2zwaA1 SER 282 HA 0.01 0.01 0.46 -0.75 4.49 4.21 2zwaA1 SER 282 HB2 -0.03 -0.01 0.07 -0.04 3.95 3.95 2zwaA1 SER 282 HB3 0.11 -0.04 -0.01 -0.04 3.93 3.95 2zwaA1 VAL 283 H -0.08 0.14 -0.35 -0.55 8.24 7.40 2zwaA1 VAL 283 HA 0.00 0.20 0.20 -0.75 4.13 3.78 2zwaA1 VAL 283 HB -0.12 -0.00 -0.07 -0.04 2.12 1.88 2zwaA1 VAL 283 HG13 -0.11 0.00 -0.29 -0.04 0.97 0.53 2zwaA1 VAL 283 HG23 -0.07 0.05 -0.29 -0.04 0.95 0.61 2zwaA1 LEU 284 H -0.07 0.25 -0.58 -0.55 8.37 7.43 2zwaA1 LEU 284 HA -0.06 0.05 0.35 -0.75 4.35 3.94 2zwaA1 LEU 284 HB2 -0.07 0.13 0.05 -0.04 1.64 1.71 2zwaA1 LEU 284 HB3 -0.06 -0.04 0.04 -0.04 1.64 1.54 2zwaA1 LEU 284 HG -0.06 0.08 0.02 -0.04 1.64 1.63 2zwaA1 LEU 284 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.87 2zwaA1 LEU 284 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.73 2zwaA1 LYS 285 H -0.15 0.29 -0.31 -0.55 8.42 7.69 2zwaA1 LYS 285 HA -0.24 0.15 0.84 -0.75 4.32 4.31 2zwaA1 LYS 285 HB2 -0.28 -0.05 0.06 -0.04 1.87 1.55 2zwaA1 LYS 285 HB3 -0.63 0.08 0.12 -0.04 1.79 1.32 2zwaA1 LYS 285 HG2 -1.29 0.01 -0.17 -0.04 1.46 -0.03 2zwaA1 LYS 285 HG3 -0.40 0.00 0.06 -0.04 1.46 1.08 2zwaA1 LYS 285 HD2 -0.22 -0.03 -0.01 -0.04 1.69 1.38 2zwaA1 LYS 285 HD3 -0.37 -0.04 -0.04 -0.04 1.68 1.19 2zwaA1 LYS 285 HE2 -0.15 0.02 -0.06 -0.04 2.99 2.77 2zwaA1 LYS 285 HE3 -0.18 0.01 -0.02 -0.04 2.99 2.75 2zwaA1 TYR 286 H -0.10 0.44 -0.04 -0.55 8.29 8.04 2zwaA1 TYR 286 HA -0.04 0.09 0.81 -0.75 4.56 4.67 2zwaA1 TYR 286 HB2 -0.06 0.02 0.04 -0.04 3.06 3.02 2zwaA1 TYR 286 HB3 -0.04 -0.04 -0.09 -0.04 2.98 2.77 2zwaA1 TYR 286 HD2 -0.06 0.03 -0.10 -0.04 7.15 6.98 2zwaA1 TYR 286 HE2 -0.08 -0.02 -0.04 -0.04 6.85 6.67 2zwaA1 ASN 287 H -0.01 0.24 -0.11 -0.55 8.53 8.09 2zwaA1 ASN 287 HA -0.02 0.14 0.32 -0.75 4.76 4.45 2zwaA1 ASN 287 HB2 -0.01 -0.06 0.03 -0.04 2.88 2.79 2zwaA1 ASN 287 HB3 -0.01 0.11 -0.10 -0.04 2.79 2.75 2zwaA1 ASN 287 HD21 0.00 0.00 0.02 -0.04 7.03 7.01 2zwaA1 ASN 287 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.67 2zwaA1 THR 288 H 0.03 0.07 -0.19 -0.55 8.28 7.64 2zwaA1 THR 288 HA -0.04 0.27 0.83 -0.75 4.39 4.70 2zwaA1 THR 288 HB -0.03 -0.04 0.10 -0.04 4.32 4.31 2zwaA1 THR 288 HG23 -0.02 0.05 -0.09 -0.04 1.22 1.11 2zwaA1 ILE 289 H -0.05 0.22 0.13 -0.55 8.25 8.00 2zwaA1 ILE 289 HA -0.04 0.13 0.41 -0.75 4.18 3.91 2zwaA1 ILE 289 HB -0.05 -0.02 0.13 -0.04 1.89 1.90 2zwaA1 ILE 289 HG12 -0.09 0.04 -0.12 -0.04 1.49 1.28 2zwaA1 ILE 289 HG13 -0.08 -0.01 0.02 -0.04 1.21 1.10 2zwaA1 ILE 289 HG23 -0.05 0.03 -0.20 -0.04 0.93 0.67 2zwaA1 ILE 289 HD13 -0.08 0.02 0.01 -0.04 0.88 0.79 2zwaA1 GLU 290 H -0.02 0.12 -0.11 -0.55 8.60 8.04 2zwaA1 GLU 290 HA -0.00 0.13 0.35 -0.75 4.29 4.01 2zwaA1 GLU 290 HB2 -0.01 0.05 0.08 -0.04 2.09 2.17 2zwaA1 GLU 290 HB3 -0.00 -0.02 0.04 -0.04 1.99 1.97 2zwaA1 GLU 290 HG2 -0.00 0.05 -0.02 -0.04 2.34 2.33 2zwaA1 GLU 290 HG3 0.01 -0.01 -0.16 -0.04 2.34 2.13 2zwaA1 SER 291 H 0.02 0.04 -0.40 -0.55 8.46 7.58 2zwaA1 SER 291 HA 0.07 0.08 0.37 -0.75 4.49 4.27 2zwaA1 SER 291 HB2 0.16 0.11 0.10 -0.04 3.95 4.28 2zwaA1 SER 291 HB3 0.05 -0.05 0.09 -0.04 3.93 3.98 2zwaA1 GLN 292 H 0.03 0.38 -0.37 -0.55 8.47 7.96 2zwaA1 GLN 292 HA -0.07 0.04 0.44 -0.75 4.36 4.02 2zwaA1 GLN 292 HB2 -0.00 0.15 0.07 -0.04 2.15 2.33 2zwaA1 GLN 292 HB3 0.05 -0.03 -0.07 -0.04 2.02 1.93 2zwaA1 GLN 292 HG2 0.01 0.03 -0.11 -0.04 2.40 2.29 2zwaA1 GLN 292 HG3 -0.02 -0.02 -0.13 -0.04 2.39 2.18 2zwaA1 GLN 292 HE21 -0.04 -0.07 -0.15 -0.04 6.97 6.67 2zwaA1 GLN 292 HE22 -0.02 0.11 -0.17 -0.04 7.69 7.57 2zwaA1 VAL 293 H 0.02 0.36 -0.15 -0.55 8.24 7.92 2zwaA1 VAL 293 HA 0.05 0.05 0.35 -0.75 4.13 3.82 2zwaA1 VAL 293 HB 0.01 0.09 0.14 -0.04 2.12 2.32 2zwaA1 VAL 293 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 2zwaA1 VAL 293 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.92 2zwaA1 GLN 294 H 0.03 0.46 -0.16 -0.55 8.47 8.26 2zwaA1 GLN 294 HA 0.02 0.05 0.33 -0.75 4.36 4.01 2zwaA1 GLN 294 HB2 0.05 0.06 0.09 -0.04 2.15 2.30 2zwaA1 GLN 294 HB3 0.03 -0.02 0.01 -0.04 2.02 2.00 2zwaA1 GLN 294 HG2 0.02 0.19 0.06 -0.04 2.40 2.63 2zwaA1 GLN 294 HG3 0.02 -0.05 -0.02 -0.04 2.39 2.31 2zwaA1 GLN 294 HE21 0.01 0.02 -0.04 -0.04 6.97 6.91 2zwaA1 GLN 294 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 2zwaA1 ARG 295 H -0.00 0.46 -0.27 -0.55 8.46 8.10 2zwaA1 ARG 295 HA -0.07 -0.01 0.38 -0.75 4.34 3.88 2zwaA1 ARG 295 HB2 -0.49 0.04 0.09 -0.04 1.90 1.50 2zwaA1 ARG 295 HB3 -0.30 0.11 0.16 -0.04 1.80 1.73 2zwaA1 ARG 295 HG2 -0.69 0.02 -0.34 -0.04 1.67 0.62 2zwaA1 ARG 295 HG3 -0.68 -0.05 -0.05 -0.04 1.67 0.85 2zwaA1 ARG 295 HD2 -1.23 -0.01 -0.08 -0.04 3.22 1.86 2zwaA1 ARG 295 HD3 -0.77 0.02 -0.11 -0.04 3.22 2.32 2zwaA1 PHE 296 H 0.12 0.60 -0.14 -0.55 8.34 8.37 2zwaA1 PHE 296 HA -0.08 -0.01 0.32 -0.75 4.62 4.10 2zwaA1 PHE 296 HB2 -0.07 0.10 0.07 -0.04 3.15 3.21 2zwaA1 PHE 296 HB3 -0.00 0.06 -0.06 -0.04 3.06 3.01 2zwaA1 PHE 296 HD2 -0.35 0.15 -0.05 -0.04 7.28 6.99 2zwaA1 PHE 296 HE2 -0.67 -0.03 -0.11 -0.04 7.38 6.53 2zwaA1 PHE 296 HZ -0.41 -0.07 -0.13 -0.04 7.32 6.67 2zwaA1 ASN 297 H 0.09 0.49 -0.21 -0.55 8.53 8.35 2zwaA1 ASN 297 HA 0.06 0.20 0.27 -0.75 4.76 4.53 2zwaA1 ASN 297 HB2 0.02 0.05 0.14 -0.04 2.88 3.04 2zwaA1 ASN 297 HB3 0.00 -0.08 -0.05 -0.04 2.79 2.62 2zwaA1 ASN 297 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 2zwaA1 ASN 297 HD22 0.01 -0.08 -0.06 -0.04 7.74 7.57 2zwaA1 LYS 298 H -0.00 0.59 -0.14 -0.55 8.42 8.31 2zwaA1 LYS 298 HA -0.01 -0.01 0.40 -0.75 4.32 3.94 2zwaA1 LYS 298 HB2 -0.01 -0.04 0.10 -0.04 1.87 1.88 2zwaA1 LYS 298 HB3 -0.03 0.13 0.13 -0.04 1.79 1.98 2zwaA1 LYS 298 HG2 -0.03 0.02 -0.28 -0.04 1.46 1.14 2zwaA1 LYS 298 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.39 2zwaA1 LYS 298 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2zwaA1 LYS 298 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 2zwaA1 LYS 298 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.86 2zwaA1 LYS 298 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 2zwaA1 LEU 299 H -0.05 0.40 -0.40 -0.55 8.37 7.78 2zwaA1 LEU 299 HA -0.04 0.08 0.56 -0.75 4.35 4.19 2zwaA1 LEU 299 HB2 -0.17 0.04 -0.01 -0.04 1.64 1.46 2zwaA1 LEU 299 HB3 -0.10 -0.08 0.02 -0.04 1.64 1.45 2zwaA1 LEU 299 HG -0.16 0.15 -0.02 -0.04 1.64 1.57 2zwaA1 LEU 299 HD13 -0.37 -0.03 -0.04 -0.04 0.93 0.44 2zwaA1 LEU 299 HD23 -0.08 -0.00 -0.10 -0.04 0.89 0.67 2zwaA1 GLY 300 H 0.01 0.39 -0.51 -0.55 8.43 7.78 2zwaA1 GLY 300 HA2 -0.07 -0.02 0.19 -0.51 4.01 3.61 2zwaA1 GLY 300 HA3 -0.12 0.12 0.44 -0.51 4.01 3.94 2zwaA1 PHE 301 H 0.23 0.62 -0.05 -0.55 8.34 8.59 2zwaA1 PHE 301 HA 0.08 0.13 0.85 -0.75 4.62 4.92 2zwaA1 PHE 301 HB2 0.26 -0.00 -0.02 -0.04 3.15 3.34 2zwaA1 PHE 301 HB3 0.16 -0.05 -0.10 -0.04 3.06 3.03 2zwaA1 PHE 301 HD2 0.12 -0.08 -0.48 -0.04 7.28 6.80 2zwaA1 PHE 301 HE2 0.15 0.13 -0.31 -0.04 7.38 7.31 2zwaA1 PHE 301 HZ 0.28 0.01 -0.40 -0.04 7.32 7.17 2zwaA1 ALA 302 H -0.09 0.19 0.12 -0.55 8.40 8.07 2zwaA1 ALA 302 HA -0.13 0.10 0.38 -0.75 4.34 3.93 2zwaA1 ALA 302 HB3 -0.59 -0.00 0.02 -0.04 1.41 0.79 2zwaA1 TYR 303 H 0.08 0.35 -0.09 -0.55 8.29 8.09 2zwaA1 TYR 303 HA 0.14 0.15 0.84 -0.75 4.56 4.93 2zwaA1 TYR 303 HB2 0.08 -0.10 0.11 -0.04 3.06 3.10 2zwaA1 TYR 303 HB3 0.16 0.07 -0.01 -0.04 2.98 3.15 2zwaA1 TYR 303 HD2 0.04 0.04 -0.21 -0.04 7.15 6.98 2zwaA1 TYR 303 HE2 0.02 0.02 -0.22 -0.04 6.85 6.63 2zwaA1 VAL 304 H 0.17 0.25 0.17 -0.55 8.24 8.28 2zwaA1 VAL 304 HA 0.00 0.26 1.09 -0.75 4.13 4.72 2zwaA1 VAL 304 HB 0.00 -0.02 0.02 -0.04 2.12 2.08 2zwaA1 VAL 304 HG13 -0.12 -0.03 -0.27 -0.04 0.97 0.51 2zwaA1 VAL 304 HG23 0.06 0.00 -0.35 -0.04 0.95 0.62 2zwaA1 ASN 305 H -0.40 0.86 0.33 -0.55 8.53 8.77 2zwaA1 ASN 305 HA -0.31 0.14 0.91 -0.75 4.76 4.73 2zwaA1 ASN 305 HB2 -2.34 -0.01 0.00 -0.04 2.88 0.49 2zwaA1 ASN 305 HB3 -0.85 0.03 0.21 -0.04 2.79 2.14 2zwaA1 ASN 305 HD21 -0.38 0.45 -0.00 -0.04 7.03 7.05 2zwaA1 ASN 305 HD22 -0.18 -0.04 -0.07 -0.04 7.74 7.42 2zwaA1 VAL 306 H 0.01 0.28 0.15 -0.55 8.24 8.14 2zwaA1 VAL 306 HA 0.00 0.37 1.22 -0.75 4.13 4.98 2zwaA1 VAL 306 HB -0.09 -0.04 -0.24 -0.04 2.12 1.71 2zwaA1 VAL 306 HG13 -0.04 -0.00 -0.09 -0.04 0.97 0.79 2zwaA1 VAL 306 HG23 -0.09 0.00 -0.14 -0.04 0.95 0.68 2zwaA1 GLY 307 H -0.35 0.63 0.39 -0.55 8.43 8.57 2zwaA1 GLY 307 HA2 -0.24 0.06 0.46 -0.51 4.01 3.78 2zwaA1 GLY 307 HA3 -0.83 0.08 0.44 -0.51 4.01 3.19 2zwaA1 ASP 308 H -0.18 0.09 0.22 -0.55 8.40 7.99 2zwaA1 ASP 308 HA -0.16 0.29 1.24 -0.75 4.63 5.25 2zwaA1 ASP 308 HB2 -0.09 0.32 0.35 -0.04 2.71 3.25 2zwaA1 ASP 308 HB3 -0.08 -0.06 0.12 -0.04 2.70 2.64 2zwaA1 MET 309 H -0.15 0.66 0.37 -0.55 8.47 8.81 2zwaA1 MET 309 HA -0.04 0.07 0.26 -0.75 4.52 4.06 2zwaA1 MET 309 HB2 -0.35 0.04 0.25 -0.04 2.15 2.04 2zwaA1 MET 309 HB3 -0.11 -0.03 0.06 -0.04 2.03 1.92 2zwaA1 MET 309 HG2 -0.11 0.15 -0.04 -0.04 2.63 2.60 2zwaA1 MET 309 HG3 -0.28 -0.01 -0.02 -0.04 2.56 2.21 2zwaA1 MET 309 HE3 -0.00 -0.00 -0.20 -0.04 2.10 1.85 2zwaA1 PHE 310 H 0.00 0.13 -0.27 -0.55 8.34 7.65 2zwaA1 PHE 310 HA 0.01 0.13 0.57 -0.75 4.62 4.58 2zwaA1 PHE 310 HB2 -0.38 -0.04 0.06 -0.04 3.15 2.74 2zwaA1 PHE 310 HB3 -0.02 0.12 0.03 -0.04 3.06 3.15 2zwaA1 PHE 310 HD2 -0.13 0.02 -0.03 -0.04 7.28 7.10 2zwaA1 PHE 310 HE2 0.13 0.05 0.00 -0.04 7.38 7.52 2zwaA1 PHE 310 HZ 0.42 0.10 0.02 -0.04 7.32 7.82 2zwaA1 GLN 311 H 0.07 0.11 -0.19 -0.55 8.47 7.92 2zwaA1 GLN 311 HA 0.15 0.07 0.51 -0.75 4.36 4.34 2zwaA1 GLN 311 HB2 -0.20 0.14 0.10 -0.04 2.15 2.15 2zwaA1 GLN 311 HB3 0.18 0.04 0.07 -0.04 2.02 2.27 2zwaA1 GLN 311 HG2 0.11 0.05 0.08 -0.04 2.40 2.59 2zwaA1 GLN 311 HG3 0.05 -0.12 0.11 -0.04 2.39 2.39 2zwaA1 GLN 311 HE21 0.03 0.30 0.18 -0.04 6.97 7.45 2zwaA1 GLN 311 HE22 0.13 -0.08 0.14 -0.04 7.69 7.83 2zwaA1 LEU 312 H 0.07 0.22 -0.32 -0.55 8.37 7.80 2zwaA1 LEU 312 HA 0.41 0.11 0.40 -0.75 4.35 4.51 2zwaA1 LEU 312 HB2 0.13 -0.03 0.06 -0.04 1.64 1.76 2zwaA1 LEU 312 HB3 0.30 0.06 -0.01 -0.04 1.64 1.95 2zwaA1 LEU 312 HG 0.25 -0.01 -0.06 -0.04 1.64 1.77 2zwaA1 LEU 312 HD13 0.27 -0.03 -0.10 -0.04 0.93 1.02 2zwaA1 LEU 312 HD23 0.33 0.01 -0.06 -0.04 0.89 1.13 2zwaA1 TRP 313 H 0.25 0.48 -0.08 -0.55 7.97 8.08 2zwaA1 TRP 313 HA 0.09 0.00 0.44 -0.75 4.62 4.40 2zwaA1 TRP 313 HB2 0.01 -0.03 0.12 -0.04 3.23 3.29 2zwaA1 TRP 313 HB3 -0.62 0.10 0.21 -0.04 3.23 2.88 2zwaA1 TRP 313 HD1 -0.85 0.00 -0.08 -0.04 7.22 6.26 2zwaA1 TRP 313 HE1 0.06 0.24 -0.03 -0.04 10.20 10.43 2zwaA1 TRP 313 HE3 0.26 -0.01 -0.01 -0.04 7.59 7.79 2zwaA1 TRP 313 HZ2 -0.15 0.06 -0.04 -0.04 7.44 7.27 2zwaA1 TRP 313 HZ3 -0.11 -0.01 -0.04 -0.04 7.13 6.93 2zwaA1 TRP 313 HH2 -0.30 0.01 -0.08 -0.04 7.19 6.78 2zwaA1 GLU 314 H -0.00 0.51 -0.19 -0.55 8.60 8.37 2zwaA1 GLU 314 HA -0.13 -0.01 0.38 -0.75 4.29 3.78 2zwaA1 GLU 314 HB2 0.09 0.08 0.13 -0.04 2.09 2.35 2zwaA1 GLU 314 HB3 0.06 -0.06 0.02 -0.04 1.99 1.97 2zwaA1 GLU 314 HG2 0.17 -0.06 -0.00 -0.04 2.34 2.40 2zwaA1 GLU 314 HG3 -0.12 0.06 0.05 -0.04 2.34 2.28 2zwaA1 SER 315 H 0.11 0.26 -0.60 -0.55 8.46 7.69 2zwaA1 SER 315 HA 0.03 0.02 0.41 -0.75 4.49 4.19 2zwaA1 SER 315 HB2 0.05 -0.02 0.06 -0.04 3.95 4.00 2zwaA1 SER 315 HB3 0.18 0.08 0.06 -0.04 3.93 4.21 2zwaA1 ALA 316 H -0.05 0.29 -0.31 -0.55 8.40 7.79 2zwaA1 ALA 316 HA 0.04 -0.04 0.47 -0.75 4.34 4.05 2zwaA1 ALA 316 HB3 -0.34 -0.00 0.05 -0.04 1.41 1.08 2zwaA1 ASP 317 H -0.03 0.04 0.17 -0.55 8.40 8.03 2zwaA1 ASP 317 HA -0.08 0.23 0.51 -0.75 4.63 4.54 2zwaA1 ASP 317 HB2 -0.05 -0.10 0.16 -0.04 2.71 2.68 2zwaA1 ASP 317 HB3 -0.03 0.15 0.14 -0.04 2.70 2.92 2zwaA1 GLU 318 H -0.08 0.17 0.17 -0.55 8.60 8.31 2zwaA1 GLU 318 HA -0.14 0.16 0.27 -0.75 4.29 3.82 2zwaA1 GLU 318 HB2 -0.07 -0.04 0.16 -0.04 2.09 2.11 2zwaA1 GLU 318 HB3 -0.08 0.02 -0.02 -0.04 1.99 1.87 2zwaA1 GLU 318 HG2 -0.09 0.05 0.05 -0.04 2.34 2.31 2zwaA1 GLU 318 HG3 -0.07 0.04 0.08 -0.04 2.34 2.36 2zwaA1 ALA 319 H -0.08 0.10 -0.10 -0.55 8.40 7.78 2zwaA1 ALA 319 HA -0.08 0.10 0.37 -0.75 4.34 3.97 2zwaA1 ALA 319 HB3 -0.06 0.02 0.04 -0.04 1.41 1.37 2zwaA1 THR 320 H -0.12 0.11 -0.38 -0.55 8.28 7.34 2zwaA1 THR 320 HA -0.17 0.03 0.38 -0.75 4.39 3.88 2zwaA1 THR 320 HB -0.20 0.21 0.04 -0.04 4.32 4.33 2zwaA1 THR 320 HG23 -0.26 0.01 -0.13 -0.04 1.22 0.80 2zwaA1 LYS 321 H -0.26 0.47 -0.16 -0.55 8.42 7.91 2zwaA1 LYS 321 HA -0.53 0.02 0.37 -0.75 4.32 3.42 2zwaA1 LYS 321 HB2 -0.44 0.12 -0.02 -0.04 1.87 1.49 2zwaA1 LYS 321 HB3 -0.24 0.04 0.14 -0.04 1.79 1.69 2zwaA1 LYS 321 HG2 -0.24 -0.04 -0.03 -0.04 1.46 1.10 2zwaA1 LYS 321 HG3 -0.18 -0.03 -0.19 -0.04 1.46 1.02 2zwaA1 LYS 321 HD2 -0.23 0.14 -0.04 -0.04 1.69 1.53 2zwaA1 LYS 321 HD3 -0.52 -0.11 0.04 -0.04 1.68 1.05 2zwaA1 LYS 321 HE2 -3.19 -0.07 -0.02 -0.04 2.99 -0.33 2zwaA1 LYS 321 HE3 -1.02 -0.04 -0.02 -0.04 2.99 1.87 2zwaA1 LYS 322 H -0.16 0.66 -0.12 -0.55 8.42 8.24 2zwaA1 LYS 322 HA -0.10 0.01 0.33 -0.75 4.32 3.81 2zwaA1 LYS 322 HB2 -0.09 0.04 0.11 -0.04 1.87 1.88 2zwaA1 LYS 322 HB3 -0.10 0.08 0.11 -0.04 1.79 1.85 2zwaA1 LYS 322 HG2 -0.06 0.02 -0.09 -0.04 1.46 1.28 2zwaA1 LYS 322 HG3 -0.06 -0.01 0.04 -0.04 1.46 1.38 2zwaA1 LYS 322 HD2 -0.05 -0.03 -0.02 -0.04 1.69 1.54 2zwaA1 LYS 322 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.54 2zwaA1 LYS 322 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.91 2zwaA1 LYS 322 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 2zwaA1 GLU 323 H -0.16 0.42 -0.17 -0.55 8.60 8.14 2zwaA1 GLU 323 HA -0.13 0.04 0.47 -0.75 4.29 3.92 2zwaA1 GLU 323 HB2 -0.20 0.07 0.16 -0.04 2.09 2.08 2zwaA1 GLU 323 HB3 -0.16 0.08 0.06 -0.04 1.99 1.93 2zwaA1 GLU 323 HG2 -0.09 -0.01 0.06 -0.04 2.34 2.26 2zwaA1 GLU 323 HG3 -0.11 0.23 0.13 -0.04 2.34 2.54 2zwaA1 LEU 324 H -0.29 0.58 -0.10 -0.55 8.37 8.01 2zwaA1 LEU 324 HA -0.35 0.01 0.35 -0.75 4.35 3.60 2zwaA1 LEU 324 HB2 -0.34 0.11 0.17 -0.04 1.64 1.54 2zwaA1 LEU 324 HB3 -0.15 -0.08 -0.00 -0.04 1.64 1.36 2zwaA1 LEU 324 HG -0.70 0.10 0.03 -0.04 1.64 1.02 2zwaA1 LEU 324 HD13 -1.04 -0.03 -0.10 -0.04 0.93 -0.28 2zwaA1 LEU 324 HD23 -1.24 -0.02 -0.02 -0.04 0.89 -0.43 2zwaA1 LEU 325 H -0.13 0.55 -0.17 -0.55 8.37 8.07 2zwaA1 LEU 325 HA -0.06 -0.04 0.39 -0.75 4.35 3.89 2zwaA1 LEU 325 HB2 -0.05 0.14 0.08 -0.04 1.64 1.77 2zwaA1 LEU 325 HB3 0.00 -0.07 0.05 -0.04 1.64 1.58 2zwaA1 LEU 325 HG -0.04 0.22 -0.01 -0.04 1.64 1.77 2zwaA1 LEU 325 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.86 2zwaA1 LEU 325 HD23 0.15 -0.03 -0.07 -0.04 0.89 0.90 2zwaA1 LYS 326 H -0.13 0.34 -0.48 -0.55 8.42 7.61 2zwaA1 LYS 326 HA -0.06 0.04 0.54 -0.75 4.32 4.08 2zwaA1 LYS 326 HB2 -0.11 0.14 0.14 -0.04 1.87 2.00 2zwaA1 LYS 326 HB3 -0.08 -0.07 0.10 -0.04 1.79 1.70 2zwaA1 LYS 326 HG2 -0.04 -0.07 -0.02 -0.04 1.46 1.29 2zwaA1 LYS 326 HG3 -0.06 0.14 0.01 -0.04 1.46 1.51 2zwaA1 LYS 326 HD2 -0.07 0.00 -0.04 -0.04 1.69 1.54 2zwaA1 LYS 326 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.56 2zwaA1 LYS 326 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 2zwaA1 LYS 326 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.87 2zwaA1 VAL 327 H -0.23 0.38 -0.25 -0.55 8.24 7.59 2zwaA1 VAL 327 HA -0.24 0.05 0.35 -0.75 4.13 3.53 2zwaA1 VAL 327 HB -0.65 0.06 0.13 -0.04 2.12 1.61 2zwaA1 VAL 327 HG13 -1.06 -0.02 -0.24 -0.04 0.97 -0.40 2zwaA1 VAL 327 HG23 -0.46 0.03 0.01 -0.04 0.95 0.49 2zwaA1 GLU 328 H -0.18 0.32 -0.10 -0.55 8.60 8.10 2zwaA1 GLU 328 HA -0.12 0.14 0.48 -0.75 4.29 4.03 2zwaA1 GLU 328 HB2 -0.07 -0.04 0.11 -0.04 2.09 2.05 2zwaA1 GLU 328 HB3 -0.12 0.12 -0.14 -0.04 1.99 1.80 2zwaA1 GLU 328 HG2 -0.11 -0.03 -0.16 -0.04 2.34 2.00 2zwaA1 GLU 328 HG3 0.02 0.05 -0.31 -0.04 2.34 2.06 2zwaA1 PRO 329 HA 0.04 0.15 0.45 -0.51 4.44 4.56 2zwaA1 PRO 329 HB2 -0.05 -0.06 0.02 -0.04 2.28 2.15 2zwaA1 PRO 329 HB3 0.04 -0.08 -0.04 -0.04 2.02 1.90 2zwaA1 PRO 329 HG2 -0.62 -0.01 0.07 -0.04 2.03 1.43 2zwaA1 PRO 329 HG3 -0.29 0.11 0.04 -0.04 2.03 1.84 2zwaA1 PRO 329 HD2 -0.14 0.05 0.19 -0.04 3.68 3.74 2zwaA1 PRO 329 HD3 -0.17 0.22 0.19 -0.04 3.65 3.85 2zwaA1 PHE 330 H 0.15 0.34 0.20 -0.55 8.34 8.47 2zwaA1 PHE 330 HA -0.05 -0.02 0.74 -0.75 4.62 4.54 2zwaA1 PHE 330 HB2 -0.07 0.14 -0.21 -0.04 3.15 2.97 2zwaA1 PHE 330 HB3 -0.05 0.16 0.04 -0.04 3.06 3.16 2zwaA1 PHE 330 HD2 -0.09 0.06 -0.26 -0.04 7.28 6.96 2zwaA1 PHE 330 HE2 -0.17 -0.02 -0.13 -0.04 7.38 7.03 2zwaA1 PHE 330 HZ -0.19 0.03 -0.29 -0.04 7.32 6.84 2zwaA1 ASP 331 H -0.67 0.08 0.08 -0.55 8.40 7.34 2zwaA1 ASP 331 HA -0.15 0.16 0.47 -0.75 4.63 4.36 2zwaA1 ASP 331 HB2 -0.02 0.14 -0.11 -0.04 2.71 2.68 2zwaA1 ASP 331 HB3 -0.21 -0.01 0.10 -0.04 2.70 2.54 2zwaA1 GLU 332 H -1.86 0.21 0.01 -0.55 8.60 6.41 2zwaA1 GLU 332 HA -0.21 0.25 0.91 -0.75 4.29 4.48 2zwaA1 GLU 332 HB2 -0.52 0.01 0.17 -0.04 2.09 1.71 2zwaA1 GLU 332 HB3 -0.11 -0.08 0.25 -0.04 1.99 2.00 2zwaA1 GLU 332 HG2 -0.17 0.00 0.04 -0.04 2.34 2.17 2zwaA1 GLU 332 HG3 -0.21 0.16 -0.04 -0.04 2.34 2.21 2zwaA1 LEU 333 H -0.03 0.29 -0.17 -0.55 8.37 7.92 2zwaA1 LEU 333 HA 0.20 0.10 0.29 -0.75 4.35 4.19 2zwaA1 LEU 333 HB2 0.00 0.07 0.03 -0.04 1.64 1.70 2zwaA1 LEU 333 HB3 -0.36 0.02 0.03 -0.04 1.64 1.28 2zwaA1 LEU 333 HG -1.01 -0.04 -0.17 -0.04 1.64 0.37 2zwaA1 LEU 333 HD13 0.01 0.02 -0.00 -0.04 0.93 0.91 2zwaA1 LEU 333 HD23 -0.72 0.03 -0.11 -0.04 0.89 0.05 2zwaA1 GLU 334 H 0.22 0.15 -0.11 -0.55 8.60 8.32 2zwaA1 GLU 334 HA 0.22 0.14 0.47 -0.75 4.29 4.36 2zwaA1 GLU 334 HB2 0.28 -0.05 0.06 -0.04 2.09 2.34 2zwaA1 GLU 334 HB3 0.27 0.05 -0.04 -0.04 1.99 2.24 2zwaA1 GLU 334 HG2 0.33 0.08 0.12 -0.04 2.34 2.83 2zwaA1 GLU 334 HG3 0.49 0.07 0.06 -0.04 2.34 2.92 2zwaA1 GLU 335 H 0.15 0.10 -0.21 -0.55 8.60 8.10 2zwaA1 GLU 335 HA 0.23 0.00 0.46 -0.75 4.29 4.23 2zwaA1 GLU 335 HB2 0.13 0.00 0.20 -0.04 2.09 2.38 2zwaA1 GLU 335 HB3 0.22 0.00 0.10 -0.04 1.99 2.27 2zwaA1 GLU 335 HG2 0.18 0.11 0.12 -0.04 2.34 2.71 2zwaA1 GLU 335 HG3 0.16 -0.05 0.11 -0.04 2.34 2.52 2zwaA1 PHE 336 H 0.28 0.43 -0.17 -0.55 8.34 8.33 2zwaA1 PHE 336 HA 0.19 0.02 0.41 -0.75 4.62 4.48 2zwaA1 PHE 336 HB2 0.27 -0.05 0.05 -0.04 3.15 3.38 2zwaA1 PHE 336 HB3 -0.00 0.09 0.10 -0.04 3.06 3.21 2zwaA1 PHE 336 HD2 -0.07 -0.00 -0.04 -0.04 7.28 7.12 2zwaA1 PHE 336 HE2 -0.84 0.05 -0.12 -0.04 7.38 6.43 2zwaA1 PHE 336 HZ -0.50 0.06 -0.09 -0.04 7.32 6.76 2zwaA1 HIS 337 H -0.04 0.67 -0.05 -0.55 8.41 8.45 2zwaA1 HIS 337 HA -0.53 0.05 0.44 -0.75 4.63 3.84 2zwaA1 HIS 337 HB2 -0.00 0.05 0.18 -0.04 3.26 3.45 2zwaA1 HIS 337 HB3 -0.11 0.02 -0.05 -0.04 3.20 3.02 2zwaA1 HIS 337 HD2 -1.02 -0.02 -0.05 -0.04 6.97 5.83 2zwaA1 HIS 337 HE1 -0.14 0.00 -0.22 -0.04 7.75 7.35 2zwaA1 LEU 338 H 0.08 0.49 -0.17 -0.55 8.37 8.22 2zwaA1 LEU 338 HA 0.01 0.01 0.32 -0.75 4.35 3.94 2zwaA1 LEU 338 HB2 0.03 0.06 0.14 -0.04 1.64 1.84 2zwaA1 LEU 338 HB3 -0.26 -0.07 -0.03 -0.04 1.64 1.24 2zwaA1 LEU 338 HG 0.18 0.19 0.06 -0.04 1.64 2.03 2zwaA1 LEU 338 HD13 0.27 -0.04 -0.10 -0.04 0.93 1.01 2zwaA1 LEU 338 HD23 0.21 -0.02 -0.00 -0.04 0.89 1.04 2zwaA1 PHE 339 H -0.05 0.61 -0.06 -0.55 8.34 8.29 2zwaA1 PHE 339 HA -0.58 0.02 0.36 -0.75 4.62 3.67 2zwaA1 PHE 339 HB2 -0.09 -0.08 0.04 -0.04 3.15 2.98 2zwaA1 PHE 339 HB3 -0.16 0.07 0.15 -0.04 3.06 3.08 2zwaA1 PHE 339 HD2 -0.51 0.03 -0.04 -0.04 7.28 6.73 2zwaA1 PHE 339 HE2 -0.77 0.02 -0.07 -0.04 7.38 6.52 2zwaA1 PHE 339 HZ -0.52 0.08 -0.07 -0.04 7.32 6.77 2zwaA1 CYS 340 H -0.41 0.60 -0.23 -0.55 8.50 7.91 2zwaA1 CYS 340 HA -0.94 0.02 0.26 -0.75 4.58 3.17 2zwaA1 CYS 340 HB2 -0.50 0.21 0.18 -0.04 2.97 2.82 2zwaA1 CYS 340 HB3 -0.28 -0.27 -0.04 -0.04 2.97 2.34 2zwaA1 HIS 341 H -0.43 0.57 -0.13 -0.55 8.41 7.88 2zwaA1 HIS 341 HA -0.19 -0.03 0.59 -0.75 4.63 4.25 2zwaA1 HIS 341 HB2 -0.20 0.10 0.04 -0.04 3.26 3.16 2zwaA1 HIS 341 HB3 -0.23 -0.11 0.10 -0.04 3.20 2.92 2zwaA1 HIS 341 HD2 -0.16 -0.08 -0.22 -0.04 6.97 6.46 2zwaA1 HIS 341 HE1 -0.14 0.32 -0.22 -0.04 7.75 7.66 2zwaA1 HIS 342 H -0.15 0.48 -0.50 -0.55 8.41 7.69 2zwaA1 HIS 342 HA -0.11 0.12 0.93 -0.75 4.63 4.82 2zwaA1 HIS 342 HB2 -0.12 0.11 0.12 -0.04 3.26 3.33 2zwaA1 HIS 342 HB3 -0.01 -0.05 0.23 -0.04 3.20 3.33 2zwaA1 HIS 342 HD2 0.11 0.23 0.15 -0.04 6.97 7.41 2zwaA1 HIS 342 HE1 0.04 -0.11 -0.06 -0.04 7.75 7.59 2zwaA1 TYR 343 H -0.13 0.36 -0.14 -0.55 8.29 7.82 2zwaA1 TYR 343 HA -0.11 0.21 0.90 -0.75 4.56 4.81 2zwaA1 TYR 343 HB2 -0.48 -0.03 0.09 -0.04 3.06 2.60 2zwaA1 TYR 343 HB3 -0.18 0.02 -0.07 -0.04 2.98 2.71 2zwaA1 TYR 343 HD2 -0.25 0.07 -0.21 -0.04 7.15 6.72 2zwaA1 TYR 343 HE2 0.29 -0.03 -0.07 -0.04 6.85 7.00 2zwaA1 VAL 344 H -0.07 0.73 0.29 -0.55 8.24 8.64 2zwaA1 VAL 344 HA -0.10 0.15 0.90 -0.75 4.13 4.32 2zwaA1 VAL 344 HB -0.09 -0.03 -0.14 -0.04 2.12 1.82 2zwaA1 VAL 344 HG13 -0.05 0.07 -0.13 -0.04 0.97 0.82 2zwaA1 VAL 344 HG23 -0.09 -0.01 -0.17 -0.04 0.95 0.64 2zwaA1 LEU 345 H -0.15 0.77 0.36 -0.55 8.37 8.81 2zwaA1 LEU 345 HA -0.02 0.21 0.89 -0.75 4.35 4.68 2zwaA1 LEU 345 HB2 -0.02 -0.04 0.01 -0.04 1.64 1.55 2zwaA1 LEU 345 HB3 -0.11 -0.00 0.15 -0.04 1.64 1.63 2zwaA1 LEU 345 HG 0.11 0.02 -0.27 -0.04 1.64 1.45 2zwaA1 LEU 345 HD13 0.00 0.01 -0.11 -0.04 0.93 0.80 2zwaA1 LEU 345 HD23 0.19 0.01 -0.06 -0.04 0.89 0.99 2zwaA1 CYS 346 H -0.03 0.68 0.24 -0.55 8.50 8.84 2zwaA1 CYS 346 HA -0.07 0.19 1.06 -0.75 4.58 5.00 2zwaA1 CYS 346 HB2 -0.10 -0.07 -0.13 -0.04 2.97 2.63 2zwaA1 CYS 346 HB3 -0.15 -0.04 0.10 -0.04 2.97 2.84 2zwaA1 HIS 347 H -0.01 0.75 0.33 -0.55 8.41 8.93 2zwaA1 HIS 347 HA -0.05 0.22 1.03 -0.75 4.63 5.07 2zwaA1 HIS 347 HB2 0.04 -0.04 -0.03 -0.04 3.26 3.20 2zwaA1 HIS 347 HB3 -0.02 0.04 0.23 -0.04 3.20 3.41 2zwaA1 HIS 347 HD2 0.15 0.14 -0.13 -0.04 6.97 7.09 2zwaA1 HIS 347 HE1 0.07 0.04 -0.10 -0.04 7.75 7.72 2zwaA1 ALA 348 H 0.04 0.71 0.40 -0.55 8.40 9.00 2zwaA1 ALA 348 HA 0.10 0.31 1.14 -0.75 4.34 5.14 2zwaA1 ALA 348 HB3 -0.33 -0.01 0.00 -0.04 1.41 1.03 2zwaA1 THR 349 H 0.32 0.67 0.39 -0.55 8.28 9.12 2zwaA1 THR 349 HA 0.22 0.00 0.96 -0.75 4.39 4.81 2zwaA1 THR 349 HB -0.11 0.00 0.08 -0.04 4.32 4.25 2zwaA1 THR 349 HG23 -0.71 -0.19 0.14 -0.04 1.22 0.42 2zwaA1 ASN 350 H 0.27 0.50 0.32 -0.55 8.53 9.07 2zwaA1 ASN 350 HA 0.17 0.05 1.04 -0.75 4.76 5.27 2zwaA1 ASN 350 HB2 -0.13 0.10 0.34 -0.04 2.88 3.15 2zwaA1 ASN 350 HB3 -0.53 0.05 0.11 -0.04 2.79 2.37 2zwaA1 ASN 350 HD21 0.03 0.41 -0.04 -0.04 7.03 7.40 2zwaA1 ASN 350 HD22 -0.19 0.38 0.11 -0.04 7.74 8.00 2zwaA1 TYR 351 H 0.03 0.13 0.01 -0.55 8.29 7.91 2zwaA1 TYR 351 HA 0.07 0.21 0.83 -0.75 4.56 4.92 2zwaA1 TYR 351 HB2 -0.03 -0.05 0.12 -0.04 3.06 3.06 2zwaA1 TYR 351 HB3 -0.00 0.07 0.04 -0.04 2.98 3.05 2zwaA1 TYR 351 HD2 -0.04 -0.13 -0.01 -0.04 7.15 6.93 2zwaA1 TYR 351 HE2 -0.10 0.08 -0.21 -0.04 6.85 6.58 2zwaA1 LYS 352 H -0.03 0.19 0.13 -0.55 8.42 8.15 2zwaA1 LYS 352 HA -1.20 0.13 0.28 -0.75 4.32 2.78 2zwaA1 LYS 352 HB2 -0.20 0.03 0.06 -0.04 1.87 1.72 2zwaA1 LYS 352 HB3 -0.05 0.00 0.08 -0.04 1.79 1.79 2zwaA1 LYS 352 HG2 -0.00 -0.05 0.06 -0.04 1.46 1.43 2zwaA1 LYS 352 HG3 -0.07 0.07 -0.30 -0.04 1.46 1.12 2zwaA1 LYS 352 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.61 2zwaA1 LYS 352 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 2zwaA1 LYS 352 HE2 0.06 -0.00 0.03 -0.04 2.99 3.03 2zwaA1 LYS 352 HE3 0.03 -0.00 0.00 -0.04 2.99 2.98 2zwaA1 GLU 353 H 0.03 0.01 -0.31 -0.55 8.60 7.79 2zwaA1 GLU 353 HA -0.07 0.06 0.27 -0.75 4.29 3.81 2zwaA1 GLU 353 HB2 0.32 -0.00 0.01 -0.04 2.09 2.38 2zwaA1 GLU 353 HB3 0.09 0.05 0.01 -0.04 1.99 2.11 2zwaA1 GLU 353 HG2 0.05 0.04 0.01 -0.04 2.34 2.40 2zwaA1 GLU 353 HG3 0.01 0.00 -0.00 -0.04 2.34 2.31 2zwaA1 PHE 354 H -0.42 0.18 -0.39 -0.55 8.34 7.16 2zwaA1 PHE 354 HA -0.23 0.10 0.51 -0.75 4.62 4.24 2zwaA1 PHE 354 HB2 -0.88 -0.03 -0.01 -0.04 3.15 2.19 2zwaA1 PHE 354 HB3 -0.85 -0.01 0.03 -0.04 3.06 2.18 2zwaA1 PHE 354 HD2 -0.51 -0.04 -0.22 -0.04 7.28 6.46 2zwaA1 PHE 354 HE2 -0.16 -0.00 -0.11 -0.04 7.38 7.07 2zwaA1 PHE 354 HZ -0.07 -0.03 -0.30 -0.04 7.32 6.87 2zwaA1 ALA 355 H -0.73 0.17 0.16 -0.55 8.40 7.46 2zwaA1 ALA 355 HA -0.42 0.14 0.71 -0.75 4.34 4.01 2zwaA1 ALA 355 HB3 -0.27 0.01 -0.02 -0.04 1.41 1.08 2zwaA1 PHE 356 H -0.23 0.19 0.04 -0.55 8.34 7.79 2zwaA1 PHE 356 HA -0.12 0.13 0.71 -0.75 4.62 4.58 2zwaA1 PHE 356 HB2 -0.04 -0.02 0.14 -0.04 3.15 3.18 2zwaA1 PHE 356 HB3 -0.03 0.01 -0.05 -0.04 3.06 2.95 2zwaA1 PHE 356 HD2 -0.00 0.01 -0.08 -0.04 7.28 7.16 2zwaA1 PHE 356 HE2 -0.47 -0.06 -0.29 -0.04 7.38 6.51 2zwaA1 PHE 356 HZ -0.15 0.02 -0.26 -0.04 7.32 6.88 2zwaA1 THR 357 H 0.07 0.22 -0.01 -0.55 8.28 8.01 2zwaA1 THR 357 HA -0.00 0.16 0.38 -0.75 4.39 4.17 2zwaA1 THR 357 HB 0.01 -0.11 0.11 -0.04 4.32 4.29 2zwaA1 THR 357 HG23 -0.09 0.07 -0.07 -0.04 1.22 1.09 2zwaA1 GLN 358 H -0.01 0.15 0.13 -0.55 8.47 8.20 2zwaA1 GLN 358 HA -0.02 0.10 0.31 -0.75 4.36 4.00 2zwaA1 GLN 358 HB2 -0.05 -0.04 0.12 -0.04 2.15 2.14 2zwaA1 GLN 358 HB3 -0.04 0.05 0.03 -0.04 2.02 2.03 2zwaA1 GLN 358 HG2 -0.02 0.03 0.05 -0.04 2.40 2.41 2zwaA1 GLN 358 HG3 -0.01 0.03 0.09 -0.04 2.39 2.46 2zwaA1 GLN 358 HE21 -0.02 0.03 0.04 -0.04 6.97 6.98 2zwaA1 GLN 358 HE22 -0.02 0.02 0.04 -0.04 7.69 7.68 2zwaA1 GLY 359 H -0.12 0.04 -0.19 -0.55 8.43 7.62 2zwaA1 GLY 359 HA2 -0.21 0.10 0.33 -0.51 4.01 3.72 2zwaA1 GLY 359 HA3 -0.40 -0.01 0.25 -0.51 4.01 3.35 2zwaA1 PHE 360 H -0.03 0.40 -0.42 -0.55 8.34 7.74 2zwaA1 PHE 360 HA -0.17 0.22 0.85 -0.75 4.62 4.76 2zwaA1 PHE 360 HB2 0.01 -0.06 -0.04 -0.04 3.15 3.03 2zwaA1 PHE 360 HB3 -0.01 -0.01 -0.01 -0.04 3.06 2.99 2zwaA1 PHE 360 HD2 -0.03 -0.05 -0.09 -0.04 7.28 7.08 2zwaA1 PHE 360 HE2 -0.01 0.00 -0.05 -0.04 7.38 7.29 2zwaA1 PHE 360 HZ 0.02 -0.01 -0.13 -0.04 7.32 7.16 2zwaA1 LEU 361 H -0.05 0.29 -0.12 -0.55 8.37 7.95 2zwaA1 LEU 361 HA -0.14 -0.04 0.30 -0.75 4.35 3.71 2zwaA1 LEU 361 HB2 0.02 0.10 -0.20 -0.04 1.64 1.52 2zwaA1 LEU 361 HB3 -0.03 0.02 -0.02 -0.04 1.64 1.57 2zwaA1 LEU 361 HG 0.00 0.06 -0.32 -0.04 1.64 1.34 2zwaA1 LEU 361 HD13 0.02 -0.00 0.01 -0.04 0.93 0.92 2zwaA1 LEU 361 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 2zwaA1 PHE 362 H -0.09 0.08 0.12 -0.55 8.34 7.89 2zwaA1 PHE 362 HA 0.01 0.17 0.90 -0.75 4.62 4.95 2zwaA1 PHE 362 HB2 -0.05 -0.05 -0.07 -0.04 3.15 2.94 2zwaA1 PHE 362 HB3 -0.01 0.04 -0.05 -0.04 3.06 3.01 2zwaA1 PHE 362 HD2 -0.01 -0.05 -0.25 -0.04 7.28 6.93 2zwaA1 PHE 362 HE2 0.05 0.02 -0.23 -0.04 7.38 7.17 2zwaA1 PHE 362 HZ 0.06 -0.03 -0.12 -0.04 7.32 7.19 2zwaA1 ASP 363 H 0.17 0.15 0.13 -0.55 8.40 8.30 2zwaA1 ASP 363 HA 0.06 0.07 0.59 -0.75 4.63 4.60 2zwaA1 ASP 363 HB2 0.06 0.06 0.09 -0.04 2.71 2.88 2zwaA1 ASP 363 HB3 0.08 -0.02 0.13 -0.04 2.70 2.85 2zwaA1 ARG 364 H 0.03 0.18 0.10 -0.55 8.46 8.21 2zwaA1 ARG 364 HA 0.01 0.26 0.83 -0.75 4.34 4.69 2zwaA1 ARG 364 HB2 0.02 0.13 -0.09 -0.04 1.90 1.92 2zwaA1 ARG 364 HB3 0.01 -0.01 0.09 -0.04 1.80 1.86 2zwaA1 ARG 364 HG2 -0.01 -0.06 0.04 -0.04 1.67 1.60 2zwaA1 ARG 364 HG3 -0.01 0.04 0.01 -0.04 1.67 1.67 2zwaA1 ARG 364 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 2zwaA1 ARG 364 HD3 -0.01 -0.08 -0.05 -0.04 3.22 3.04 2zwaA1 ILE 369 HA 0.00 -0.07 0.17 -0.75 4.18 3.54 2zwaA1 ILE 369 HB 0.01 -0.02 0.04 -0.04 1.89 1.87 2zwaA1 ILE 369 HG12 -0.00 0.02 0.00 -0.04 1.49 1.47 2zwaA1 ILE 369 HG13 -0.02 0.01 0.02 -0.04 1.21 1.18 2zwaA1 ILE 369 HG23 0.06 -0.03 -0.27 -0.04 0.93 0.65 2zwaA1 ILE 369 HD13 0.02 -0.00 -0.04 -0.04 0.88 0.81 2zwaA1 ASN 370 H 0.00 0.17 -0.01 -0.55 8.53 8.14 2zwaA1 ASN 370 HA -0.01 0.14 0.74 -0.75 4.76 4.89 2zwaA1 ASN 370 HB2 -0.00 -0.04 0.13 -0.04 2.88 2.92 2zwaA1 ASN 370 HB3 -0.01 0.03 0.02 -0.04 2.79 2.78 2zwaA1 ASN 370 HD21 -0.01 0.01 -0.10 -0.04 7.03 6.88 2zwaA1 ASN 370 HD22 -0.01 -0.04 -0.08 -0.04 7.74 7.58 2zwaA1 LEU 371 H 0.00 0.14 -0.06 -0.55 8.37 7.90 2zwaA1 LEU 371 HA 0.00 0.07 0.55 -0.75 4.35 4.21 2zwaA1 LEU 371 HB2 -0.01 -0.01 -0.03 -0.04 1.64 1.55 2zwaA1 LEU 371 HB3 -0.01 0.06 -0.10 -0.04 1.64 1.54 2zwaA1 LEU 371 HG 0.01 -0.03 -0.11 -0.04 1.64 1.47 2zwaA1 LEU 371 HD13 -0.03 0.01 -0.24 -0.04 0.93 0.63 2zwaA1 LEU 371 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.71 2zwaA1 THR 372 H -0.00 0.15 0.23 -0.55 8.28 8.11 2zwaA1 THR 372 HA -0.00 0.04 0.55 -0.75 4.39 4.22 2zwaA1 THR 372 HB 0.00 -0.01 0.12 -0.04 4.32 4.39 2zwaA1 THR 372 HG23 0.00 0.04 -0.09 -0.04 1.22 1.13 2zwaA1 VAL 373 H -0.01 0.10 0.20 -0.55 8.24 7.99 2zwaA1 VAL 373 HA -0.01 0.12 0.77 -0.75 4.13 4.26 2zwaA1 VAL 373 HB -0.01 -0.05 0.17 -0.04 2.12 2.19 2zwaA1 VAL 373 HG13 -0.01 0.06 -0.01 -0.04 0.97 0.98 2zwaA1 VAL 373 HG23 -0.02 -0.01 0.08 -0.04 0.95 0.97 2zwaA1 ASP 374 H 0.01 0.74 0.38 -0.55 8.40 8.98 2zwaA1 ASP 374 HA 0.02 -0.04 0.35 -0.75 4.63 4.21 2zwaA1 ASP 374 HB2 0.03 0.09 -0.01 -0.04 2.71 2.78 2zwaA1 ASP 374 HB3 0.05 0.14 0.12 -0.04 2.70 2.98 2zwaA1 GLU 375 H 0.02 0.05 0.21 -0.55 8.60 8.33 2zwaA1 GLU 375 HA -0.01 0.26 0.80 -0.75 4.29 4.58 2zwaA1 GLU 375 HB2 -0.00 -0.05 0.07 -0.04 2.09 2.07 2zwaA1 GLU 375 HB3 -0.02 0.01 0.12 -0.04 1.99 2.06 2zwaA1 GLU 375 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.29 2zwaA1 GLU 375 HG3 0.00 0.15 -0.06 -0.04 2.34 2.39 2zwaA1 ASP 376 H 0.03 -0.05 0.04 -0.55 8.40 7.87 2zwaA1 ASP 376 HA -0.18 0.28 0.87 -0.75 4.63 4.84 2zwaA1 ASP 376 HB2 0.11 -0.02 0.02 -0.04 2.71 2.77 2zwaA1 ASP 376 HB3 -0.35 0.03 0.06 -0.04 2.70 2.40 2zwaA1 TYR 377 H 0.09 0.08 -0.04 -0.55 8.29 7.88 2zwaA1 TYR 377 HA -0.01 0.28 0.94 -0.75 4.56 5.01 2zwaA1 TYR 377 HB2 -0.01 -0.08 -0.11 -0.04 3.06 2.82 2zwaA1 TYR 377 HB3 -0.01 0.09 -0.13 -0.04 2.98 2.88 2zwaA1 TYR 377 HD2 -0.01 -0.06 -0.38 -0.04 7.15 6.67 2zwaA1 TYR 377 HE2 0.00 0.00 -0.11 -0.04 6.85 6.71 2zwaA1 GLN 378 H 0.09 0.69 0.26 -0.55 8.47 8.96 2zwaA1 GLN 378 HA 0.03 0.18 0.85 -0.75 4.36 4.67 2zwaA1 GLN 378 HB2 0.01 -0.01 0.03 -0.04 2.15 2.14 2zwaA1 GLN 378 HB3 0.01 0.02 -0.20 -0.04 2.02 1.80 2zwaA1 GLN 378 HG2 0.01 0.11 -0.14 -0.04 2.40 2.34 2zwaA1 GLN 378 HG3 0.01 -0.03 -0.31 -0.04 2.39 2.02 2zwaA1 GLN 378 HE21 -0.01 -0.05 -0.04 -0.04 6.97 6.83 2zwaA1 GLN 378 HE22 -0.01 0.16 -0.15 -0.04 7.69 7.64 2zwaA1 LEU 379 H 0.01 0.22 0.17 -0.55 8.37 8.22 2zwaA1 LEU 379 HA -0.00 0.29 1.00 -0.75 4.35 4.88 2zwaA1 LEU 379 HB2 0.00 0.04 0.00 -0.04 1.64 1.65 2zwaA1 LEU 379 HB3 0.01 -0.09 0.13 -0.04 1.64 1.65 2zwaA1 LEU 379 HG -0.01 -0.02 -0.08 -0.04 1.64 1.49 2zwaA1 LEU 379 HD13 -0.03 0.03 -0.19 -0.04 0.93 0.71 2zwaA1 LEU 379 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.73 2zwaA1 LEU 380 H -0.02 0.85 0.44 -0.55 8.37 9.09 2zwaA1 LEU 380 HA -0.01 0.09 0.97 -0.75 4.35 4.64 2zwaA1 LEU 380 HB2 -0.01 0.05 0.04 -0.04 1.64 1.68 2zwaA1 LEU 380 HB3 -0.01 0.12 0.11 -0.04 1.64 1.82 2zwaA1 LEU 380 HG 0.01 -0.01 -0.19 -0.04 1.64 1.40 2zwaA1 LEU 380 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 2zwaA1 LEU 380 HD23 0.00 0.05 -0.06 -0.04 0.89 0.84 2zwaA1 GLU 381 H -0.04 0.06 0.17 -0.55 8.60 8.25 2zwaA1 GLU 381 HA -0.06 0.18 0.77 -0.75 4.29 4.43 2zwaA1 GLU 381 HB2 -0.09 -0.02 0.10 -0.04 2.09 2.04 2zwaA1 GLU 381 HB3 -0.14 0.03 0.05 -0.04 1.99 1.89 2zwaA1 GLU 381 HG2 -0.21 0.06 0.03 -0.04 2.34 2.18 2zwaA1 GLU 381 HG3 -0.10 -0.09 0.07 -0.04 2.34 2.17 2zwaA1 CYS 382 H -0.04 0.34 -0.23 -0.55 8.50 8.02 2zwaA1 CYS 382 HA -0.02 0.17 0.32 -0.75 4.58 4.29 2zwaA1 CYS 382 HB2 0.00 0.10 -0.24 -0.04 2.97 2.79 2zwaA1 CYS 382 HB3 0.06 -0.05 -0.28 -0.04 2.97 2.66 2zwaA1 GLU 383 H -0.04 0.14 0.06 -0.55 8.60 8.21 2zwaA1 GLU 383 HA -0.02 0.07 0.26 -0.75 4.29 3.85 2zwaA1 GLU 383 HB2 -0.03 -0.01 0.18 -0.04 2.09 2.19 2zwaA1 GLU 383 HB3 -0.02 0.02 0.04 -0.04 1.99 1.99 2zwaA1 GLU 383 HG2 -0.03 0.03 0.04 -0.04 2.34 2.33 2zwaA1 GLU 383 HG3 -0.04 -0.02 0.06 -0.04 2.34 2.31 2zwaA1 CYS 384 H -0.02 0.45 0.23 -0.55 8.50 8.61 2zwaA1 CYS 384 HA -0.04 0.16 0.64 -0.75 4.58 4.59 2zwaA1 CYS 384 HB2 -0.01 0.17 -0.04 -0.04 2.97 3.05 2zwaA1 CYS 384 HB3 -0.01 -0.05 0.29 -0.04 2.97 3.15 2zwaA1 PRO 385 HA -0.03 0.12 0.47 -0.51 4.44 4.49 2zwaA1 PRO 385 HB2 -0.02 0.04 0.21 -0.04 2.28 2.47 2zwaA1 PRO 385 HB3 -0.01 0.02 0.13 -0.04 2.02 2.11 2zwaA1 PRO 385 HG2 -0.03 0.06 0.01 -0.04 2.03 2.03 2zwaA1 PRO 385 HG3 -0.02 0.01 0.05 -0.04 2.03 2.04 2zwaA1 PRO 385 HD2 -0.03 0.22 0.02 -0.04 3.68 3.85 2zwaA1 PRO 385 HD3 -0.02 0.03 -0.09 -0.04 3.65 3.52 2zwaA1 ILE 386 H -0.09 0.56 -0.20 -0.55 8.25 7.98 2zwaA1 ILE 386 HA -0.11 0.08 0.38 -0.75 4.18 3.78 2zwaA1 ILE 386 HB -0.33 0.02 -0.04 -0.04 1.89 1.49 2zwaA1 ILE 386 HG12 -0.15 0.09 0.15 -0.04 1.49 1.53 2zwaA1 ILE 386 HG13 -0.21 -0.14 -0.13 -0.04 1.21 0.69 2zwaA1 ILE 386 HG23 -0.18 0.00 -0.13 -0.04 0.93 0.59 2zwaA1 ILE 386 HD13 -0.61 0.01 -0.16 -0.04 0.88 0.07 2zwaA1 ASN 387 H -0.07 0.09 -0.13 -0.55 8.53 7.88 2zwaA1 ASN 387 HA -0.03 0.03 0.27 -0.75 4.76 4.28 2zwaA1 ASN 387 HB2 -0.03 0.14 -0.26 -0.04 2.88 2.69 2zwaA1 ASN 387 HB3 -0.01 -0.04 0.10 -0.04 2.79 2.79 2zwaA1 ASN 387 HD21 -0.01 -0.05 -0.00 -0.04 7.03 6.93 2zwaA1 ASN 387 HD22 -0.01 -0.00 -0.03 -0.04 7.74 7.66 2zwaA1 ARG 388 H -0.09 0.08 -0.09 -0.55 8.46 7.80 2zwaA1 ARG 388 HA 0.01 0.23 0.55 -0.75 4.34 4.37 2zwaA1 ARG 388 HB2 0.06 -0.06 -0.02 -0.04 1.90 1.84 2zwaA1 ARG 388 HB3 -0.01 0.14 -0.15 -0.04 1.80 1.74 2zwaA1 ARG 388 HG2 -0.27 -0.15 -0.28 -0.04 1.67 0.93 2zwaA1 ARG 388 HG3 -0.09 -0.07 -0.26 -0.04 1.67 1.21 2zwaA1 ARG 388 HD2 -0.26 -0.08 -0.19 -0.04 3.22 2.65 2zwaA1 ARG 388 HD3 0.08 0.11 -0.18 -0.04 3.22 3.18 2zwaA1 LYS 389 H 0.08 0.47 0.33 -0.55 8.42 8.75 2zwaA1 LYS 389 HA -0.01 0.25 1.08 -0.75 4.32 4.89 2zwaA1 LYS 389 HB2 -0.18 0.01 0.21 -0.04 1.87 1.87 2zwaA1 LYS 389 HB3 0.00 -0.02 -0.25 -0.04 1.79 1.49 2zwaA1 LYS 389 HG2 0.11 0.13 0.01 -0.04 1.46 1.67 2zwaA1 LYS 389 HG3 0.34 -0.04 -0.12 -0.04 1.46 1.59 2zwaA1 LYS 389 HD2 0.27 0.04 -0.07 -0.04 1.69 1.90 2zwaA1 LYS 389 HD3 0.10 -0.02 -0.28 -0.04 1.68 1.43 2zwaA1 LYS 389 HE2 0.08 0.02 -0.13 -0.04 2.99 2.91 2zwaA1 LYS 389 HE3 0.20 0.00 -0.07 -0.04 2.99 3.08 2zwaA1 PHE 390 H -0.29 0.68 0.42 -0.55 8.34 8.60 2zwaA1 PHE 390 HA -0.07 0.15 0.49 -0.75 4.62 4.43 2zwaA1 PHE 390 HB2 -0.01 0.12 0.01 -0.04 3.15 3.22 2zwaA1 PHE 390 HB3 -0.05 -0.15 0.40 -0.04 3.06 3.22 2zwaA1 PHE 390 HD2 -0.04 0.06 0.05 -0.04 7.28 7.31 2zwaA1 PHE 390 HE2 -0.01 0.02 0.09 -0.04 7.38 7.44 2zwaA1 PHE 390 HZ 0.06 -0.10 0.09 -0.04 7.32 7.33 2zwaA1 GLY 391 H 0.18 0.02 -0.42 -0.55 8.43 7.66 2zwaA1 GLY 391 HA2 -0.05 0.08 0.68 -0.51 4.01 4.21 2zwaA1 GLY 391 HA3 -0.10 0.19 0.05 -0.51 4.01 3.63 2zwaA1 ASP 392 H -0.46 0.53 0.22 -0.55 8.40 8.15 2zwaA1 ASP 392 HA -0.28 0.14 0.54 -0.75 4.63 4.27 2zwaA1 ASP 392 HB2 -0.29 0.20 -0.21 -0.04 2.71 2.37 2zwaA1 ASP 392 HB3 0.02 -0.08 -0.11 -0.04 2.70 2.50 2zwaA1 VAL 393 H -0.02 0.32 0.27 -0.55 8.24 8.26 2zwaA1 VAL 393 HA 0.18 0.34 1.06 -0.75 4.13 4.96 2zwaA1 VAL 393 HB 0.12 -0.02 -0.34 -0.04 2.12 1.84 2zwaA1 VAL 393 HG13 0.09 -0.00 -0.12 -0.04 0.97 0.90 2zwaA1 VAL 393 HG23 0.18 -0.01 -0.32 -0.04 0.95 0.76 2zwaA1 ASP 394 H 0.20 0.49 0.33 -0.55 8.40 8.87 2zwaA1 ASP 394 HA 0.07 0.15 0.48 -0.75 4.63 4.58 2zwaA1 ASP 394 HB2 0.01 0.26 -0.03 -0.04 2.71 2.91 2zwaA1 ASP 394 HB3 -0.02 -0.05 -0.04 -0.04 2.70 2.55 2zwaA1 VAL 395 H 0.05 0.19 0.26 -0.55 8.24 8.19 2zwaA1 VAL 395 HA 0.06 0.27 0.91 -0.75 4.13 4.62 2zwaA1 VAL 395 HB 0.03 0.09 0.01 -0.04 2.12 2.21 2zwaA1 VAL 395 HG13 0.03 0.03 -0.08 -0.04 0.97 0.91 2zwaA1 VAL 395 HG23 0.04 -0.01 0.21 -0.04 0.95 1.15 2zwaA1 ALA 396 H 0.14 0.57 0.13 -0.55 8.40 8.69 2zwaA1 ALA 396 HA 0.06 0.11 0.93 -0.75 4.34 4.69 2zwaA1 ALA 396 HB3 0.18 0.05 -0.00 -0.04 1.41 1.59 2zwaA1 GLY 397 H 0.05 0.26 -0.06 -0.55 8.43 8.12 2zwaA1 GLY 397 HA2 0.03 0.05 0.37 -0.51 4.01 3.95 2zwaA1 GLY 397 HA3 0.05 0.17 1.00 -0.51 4.01 4.72 2zwaA1 ASN 398 H 0.03 0.20 0.15 -0.55 8.53 8.36 2zwaA1 ASN 398 HA 0.01 0.18 0.81 -0.75 4.76 5.00 2zwaA1 ASN 398 HB2 0.01 0.02 0.04 -0.04 2.88 2.90 2zwaA1 ASN 398 HB3 0.00 0.02 0.16 -0.04 2.79 2.93 2zwaA1 ASN 398 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 2zwaA1 ASN 398 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 2zwaA1 ASP 399 H 0.02 0.04 -0.36 -0.55 8.40 7.56 2zwaA1 ASP 399 HA -0.15 0.23 0.60 -0.75 4.63 4.56 2zwaA1 ASP 399 HB2 -0.45 0.05 -0.07 -0.04 2.71 2.20 2zwaA1 ASP 399 HB3 -0.06 0.02 -0.03 -0.04 2.70 2.59 2zwaA1 VAL 400 H -0.40 0.35 0.26 -0.55 8.24 7.89 2zwaA1 VAL 400 HA -0.07 0.21 0.98 -0.75 4.13 4.50 2zwaA1 VAL 400 HB -0.15 0.07 0.15 -0.04 2.12 2.15 2zwaA1 VAL 400 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.71 2zwaA1 VAL 400 HG23 -0.08 0.00 -0.26 -0.04 0.95 0.58 2zwaA1 PHE 401 H 0.18 0.63 0.31 -0.55 8.34 8.92 2zwaA1 PHE 401 HA 0.11 0.35 1.20 -0.75 4.62 5.53 2zwaA1 PHE 401 HB2 0.17 -0.04 0.05 -0.04 3.15 3.28 2zwaA1 PHE 401 HB3 0.19 0.02 -0.12 -0.04 3.06 3.11 2zwaA1 PHE 401 HD2 0.05 0.04 -0.18 -0.04 7.28 7.15 2zwaA1 PHE 401 HE2 0.06 0.03 -0.12 -0.04 7.38 7.31 2zwaA1 PHE 401 HZ 0.06 0.01 -0.08 -0.04 7.32 7.26 2zwaA1 TYR 402 H 0.28 0.72 0.32 -0.55 8.29 9.06 2zwaA1 TYR 402 HA 0.17 0.25 0.95 -0.75 4.56 5.18 2zwaA1 TYR 402 HB2 0.05 -0.06 -0.11 -0.04 3.06 2.89 2zwaA1 TYR 402 HB3 0.04 -0.05 0.08 -0.04 2.98 3.01 2zwaA1 TYR 402 HD2 0.02 -0.03 -0.40 -0.04 7.15 6.71 2zwaA1 TYR 402 HE2 0.01 0.15 -0.25 -0.04 6.85 6.72 2zwaA1 MET 403 H -0.32 0.63 0.33 -0.55 8.47 8.57 2zwaA1 MET 403 HA -0.08 0.34 1.08 -0.75 4.52 5.11 2zwaA1 MET 403 HB2 -0.87 -0.07 -0.23 -0.04 2.15 0.94 2zwaA1 MET 403 HB3 -1.29 -0.04 -0.04 -0.04 2.03 0.61 2zwaA1 MET 403 HG2 -0.19 0.12 -0.22 -0.04 2.63 2.29 2zwaA1 MET 403 HG3 -0.22 -0.07 -0.17 -0.04 2.56 2.05 2zwaA1 MET 403 HE3 -0.53 0.02 -0.08 -0.04 2.10 1.48 2zwaA1 GLY 404 H -0.05 0.44 0.01 -0.55 8.43 8.28 2zwaA1 GLY 404 HA2 -0.06 0.14 0.26 -0.51 4.01 3.84 2zwaA1 GLY 404 HA3 -0.09 0.03 0.38 -0.51 4.01 3.82 2zwaA1 GLY 405 H 0.18 0.58 0.50 -0.55 8.43 9.14 2zwaA1 GLY 405 HA2 0.17 0.05 0.18 -0.51 4.01 3.91 2zwaA1 GLY 405 HA3 0.21 0.04 0.60 -0.51 4.01 4.35 2zwaA1 SER 406 H 0.13 0.46 0.31 -0.55 8.46 8.81 2zwaA1 SER 406 HA 0.05 0.35 0.69 -0.75 4.49 4.82 2zwaA1 SER 406 HB2 -0.01 0.08 -0.51 -0.04 3.95 3.48 2zwaA1 SER 406 HB3 0.03 -0.03 -0.33 -0.04 3.93 3.55 2zwaA1 ASN 407 H 0.04 0.35 -0.07 -0.55 8.53 8.31 2zwaA1 ASN 407 HA 0.02 0.07 0.59 -0.75 4.76 4.68 2zwaA1 ASN 407 HB2 0.01 0.18 0.27 -0.04 2.88 3.31 2zwaA1 ASN 407 HB3 0.02 0.02 -0.13 -0.04 2.79 2.66 2zwaA1 ASN 407 HD21 0.02 -0.08 -0.06 -0.04 7.03 6.87 2zwaA1 ASN 407 HD22 0.01 0.16 -0.04 -0.04 7.74 7.83 2zwaA1 PRO 408 HA -0.04 0.10 0.06 -0.51 4.44 4.05 2zwaA1 PRO 408 HB2 -0.22 -0.01 0.00 -0.04 2.28 2.00 2zwaA1 PRO 408 HB3 -0.07 0.03 -0.01 -0.04 2.02 1.93 2zwaA1 PRO 408 HG2 -0.30 0.02 -0.06 -0.04 2.03 1.65 2zwaA1 PRO 408 HG3 -0.04 0.04 0.03 -0.04 2.03 2.01 2zwaA1 PRO 408 HD2 0.19 0.05 0.21 -0.04 3.68 4.10 2zwaA1 PRO 408 HD3 0.05 0.19 0.37 -0.04 3.65 4.23 2zwaA1 TYR 409 H 0.17 0.24 -0.04 -0.55 8.29 8.10 2zwaA1 TYR 409 HA -0.02 0.16 0.83 -0.75 4.56 4.78 2zwaA1 TYR 409 HB2 -0.02 0.04 0.01 -0.04 3.06 3.05 2zwaA1 TYR 409 HB3 -0.02 0.06 0.05 -0.04 2.98 3.02 2zwaA1 TYR 409 HD2 -0.02 0.01 0.00 -0.04 7.15 7.10 2zwaA1 TYR 409 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.78 2zwaA1 ARG 410 H 0.10 0.08 0.10 -0.55 8.46 8.18 2zwaA1 ARG 410 HA 0.03 0.29 0.39 -0.75 4.34 4.30 2zwaA1 ARG 410 HB2 -0.00 -0.06 -0.03 -0.04 1.90 1.77 2zwaA1 ARG 410 HB3 -0.03 0.04 -0.24 -0.04 1.80 1.53 2zwaA1 ARG 410 HG2 -0.01 0.05 -0.24 -0.04 1.67 1.43 2zwaA1 ARG 410 HG3 -0.01 -0.10 -0.07 -0.04 1.67 1.44 2zwaA1 ARG 410 HD2 -0.06 0.12 0.03 -0.04 3.22 3.27 2zwaA1 ARG 410 HD3 -0.08 0.14 -0.10 -0.04 3.22 3.14 2zwaA1 VAL 411 H 0.00 0.67 0.33 -0.55 8.24 8.70 2zwaA1 VAL 411 HA -0.04 0.14 0.85 -0.75 4.13 4.33 2zwaA1 VAL 411 HB -0.02 -0.19 0.14 -0.04 2.12 2.01 2zwaA1 VAL 411 HG13 0.02 0.05 -0.21 -0.04 0.97 0.80 2zwaA1 VAL 411 HG23 0.03 0.05 -0.23 -0.04 0.95 0.76 2zwaA1 ASN 412 H -0.09 0.16 0.16 -0.55 8.53 8.21 2zwaA1 ASN 412 HA -0.23 0.22 0.88 -0.75 4.76 4.87 2zwaA1 ASN 412 HB2 -0.44 0.09 0.01 -0.04 2.88 2.51 2zwaA1 ASN 412 HB3 -0.29 -0.05 -0.30 -0.04 2.79 2.11 2zwaA1 ASN 412 HD21 -0.18 -0.06 -0.07 -0.04 7.03 6.67 2zwaA1 ASN 412 HD22 -0.33 0.38 -0.06 -0.04 7.74 7.69 2zwaA1 GLU 413 H -0.04 0.01 -0.01 -0.55 8.60 8.01 2zwaA1 GLU 413 HA 0.00 0.10 0.40 -0.75 4.29 4.03 2zwaA1 GLU 413 HB2 0.01 0.03 0.00 -0.04 2.09 2.09 2zwaA1 GLU 413 HB3 0.01 0.07 -0.02 -0.04 1.99 2.02 2zwaA1 GLU 413 HG2 -0.00 0.06 0.02 -0.04 2.34 2.37 2zwaA1 GLU 413 HG3 -0.03 -0.18 0.06 -0.04 2.34 2.15 2zwaA1 ILE 414 H 0.01 0.18 0.23 -0.55 8.25 8.12 2zwaA1 ILE 414 HA 0.01 0.36 1.02 -0.75 4.18 4.82 2zwaA1 ILE 414 HB -0.11 -0.02 0.15 -0.04 1.89 1.87 2zwaA1 ILE 414 HG12 -0.23 0.01 -0.15 -0.04 1.49 1.07 2zwaA1 ILE 414 HG13 -0.05 0.03 -0.12 -0.04 1.21 1.04 2zwaA1 ILE 414 HG23 0.05 -0.02 -0.28 -0.04 0.93 0.64 2zwaA1 ILE 414 HD13 -1.27 -0.01 -0.12 -0.04 0.88 -0.56 2zwaA1 LEU 415 H 0.15 0.77 0.32 -0.55 8.37 9.07 2zwaA1 LEU 415 HA 0.06 0.19 0.97 -0.75 4.35 4.82 2zwaA1 LEU 415 HB2 0.08 -0.03 0.08 -0.04 1.64 1.73 2zwaA1 LEU 415 HB3 0.01 0.01 -0.13 -0.04 1.64 1.49 2zwaA1 LEU 415 HG 0.03 0.00 -0.22 -0.04 1.64 1.42 2zwaA1 LEU 415 HD13 -0.10 0.01 -0.12 -0.04 0.93 0.68 2zwaA1 LEU 415 HD23 0.00 0.00 -0.20 -0.04 0.89 0.65 2zwaA1 GLN 416 H 0.05 0.77 0.32 -0.55 8.47 9.07 2zwaA1 GLN 416 HA -0.18 0.28 1.09 -0.75 4.36 4.80 2zwaA1 GLN 416 HB2 0.15 -0.02 0.02 -0.04 2.15 2.25 2zwaA1 GLN 416 HB3 0.00 -0.04 0.11 -0.04 2.02 2.05 2zwaA1 GLN 416 HG2 -0.21 -0.01 -0.22 -0.04 2.40 1.92 2zwaA1 GLN 416 HG3 -0.77 0.06 0.05 -0.04 2.39 1.68 2zwaA1 GLN 416 HE21 0.07 -0.00 -0.06 -0.04 6.97 6.94 2zwaA1 GLN 416 HE22 -0.13 -0.03 -0.07 -0.04 7.69 7.42 2zwaA1 LEU 417 H -0.23 0.74 0.32 -0.55 8.37 8.65 2zwaA1 LEU 417 HA -0.10 0.38 1.06 -0.75 4.35 4.94 2zwaA1 LEU 417 HB2 -0.11 -0.10 -0.01 -0.04 1.64 1.38 2zwaA1 LEU 417 HB3 -0.12 0.03 -0.11 -0.04 1.64 1.40 2zwaA1 LEU 417 HG -0.00 0.02 -0.25 -0.04 1.64 1.36 2zwaA1 LEU 417 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.67 2zwaA1 LEU 417 HD23 -0.06 0.02 -0.35 -0.04 0.89 0.45 2zwaA1 SER 418 H -0.13 0.74 0.21 -0.55 8.46 8.74 2zwaA1 SER 418 HA -0.19 0.14 0.91 -0.75 4.49 4.60 2zwaA1 SER 418 HB2 -0.07 -0.08 0.11 -0.04 3.95 3.87 2zwaA1 SER 418 HB3 -0.13 0.02 -0.01 -0.04 3.93 3.77 2zwaA1 ILE 419 H -0.26 0.20 0.09 -0.55 8.25 7.73 2zwaA1 ILE 419 HA -0.35 0.13 0.70 -0.75 4.18 3.90 2zwaA1 ILE 419 HB -0.20 -0.02 0.05 -0.04 1.89 1.68 2zwaA1 ILE 419 HG12 -0.35 0.05 -0.19 -0.04 1.49 0.96 2zwaA1 ILE 419 HG13 -0.23 -0.05 -0.26 -0.04 1.21 0.62 2zwaA1 ILE 419 HG23 -0.42 0.01 -0.25 -0.04 0.93 0.22 2zwaA1 ILE 419 HD13 -0.27 0.00 -0.17 -0.04 0.88 0.40 2zwaA1 HIS 420 H -0.18 0.71 0.40 -0.55 8.41 8.79 2zwaA1 HIS 420 HA 0.06 0.15 0.83 -0.75 4.63 4.91 2zwaA1 HIS 420 HB2 -0.07 -0.07 0.08 -0.04 3.26 3.16 2zwaA1 HIS 420 HB3 0.06 -0.07 0.12 -0.04 3.20 3.26 2zwaA1 HIS 420 HD2 0.03 0.04 -0.07 -0.04 6.97 6.92 2zwaA1 HIS 420 HE1 -0.02 -0.03 -0.07 -0.04 7.75 7.58 2zwaA1 TYR 421 H 0.38 0.13 0.12 -0.55 8.29 8.37 2zwaA1 TYR 421 HA 0.11 0.09 0.22 -0.75 4.56 4.22 2zwaA1 TYR 421 HB2 0.05 0.04 0.06 -0.04 3.06 3.17 2zwaA1 TYR 421 HB3 0.06 -0.01 0.14 -0.04 2.98 3.13 2zwaA1 TYR 421 HD2 0.04 0.00 -0.06 -0.04 7.15 7.09 2zwaA1 TYR 421 HE2 0.01 0.01 -0.03 -0.04 6.85 6.79 2zwaA1 ASP 422 H -0.76 -0.08 -0.37 -0.55 8.40 6.64 2zwaA1 ASP 422 HA -0.39 0.18 0.60 -0.75 4.63 4.27 2zwaA1 ASP 422 HB2 -0.36 0.01 -0.01 -0.04 2.71 2.31 2zwaA1 ASP 422 HB3 -1.51 -0.03 -0.01 -0.04 2.70 1.11 2zwaA1 LYS 423 H -0.11 0.03 -0.01 -0.55 8.42 7.78 2zwaA1 LYS 423 HA -0.04 0.23 0.52 -0.75 4.32 4.28 2zwaA1 LYS 423 HB2 -0.03 0.05 0.13 -0.04 1.87 1.98 2zwaA1 LYS 423 HB3 -0.06 -0.00 -0.22 -0.04 1.79 1.47 2zwaA1 LYS 423 HG2 -0.03 -0.11 -0.13 -0.04 1.46 1.15 2zwaA1 LYS 423 HG3 0.06 0.01 -0.42 -0.04 1.46 1.07 2zwaA1 LYS 423 HD2 -0.01 0.08 -0.10 -0.04 1.69 1.62 2zwaA1 LYS 423 HD3 -0.02 -0.02 -0.08 -0.04 1.68 1.51 2zwaA1 LYS 423 HE2 -0.02 -0.04 -0.09 -0.04 2.99 2.80 2zwaA1 LYS 423 HE3 0.04 -0.02 -0.16 -0.04 2.99 2.81 2zwaA1 ILE 424 H -0.03 0.38 0.18 -0.55 8.25 8.23 2zwaA1 ILE 424 HA -0.13 0.14 1.13 -0.75 4.18 4.57 2zwaA1 ILE 424 HB -0.07 0.04 0.16 -0.04 1.89 1.97 2zwaA1 ILE 424 HG12 -0.26 -0.06 -0.09 -0.04 1.49 1.05 2zwaA1 ILE 424 HG13 -0.10 0.07 -0.39 -0.04 1.21 0.75 2zwaA1 ILE 424 HG23 -0.13 -0.02 -0.28 -0.04 0.93 0.47 2zwaA1 ILE 424 HD13 -0.33 -0.02 -0.15 -0.04 0.88 0.34 2zwaA1 ASP 425 H -0.10 0.62 0.30 -0.55 8.40 8.67 2zwaA1 ASP 425 HA 0.00 0.12 0.74 -0.75 4.63 4.73 2zwaA1 ASP 425 HB2 0.07 0.05 0.16 -0.04 2.71 2.95 2zwaA1 ASP 425 HB3 0.04 0.01 0.01 -0.04 2.70 2.71 2zwaA1 MET 426 H -0.01 0.23 0.20 -0.55 8.47 8.35 2zwaA1 MET 426 HA -0.04 0.45 1.00 -0.75 4.52 5.17 2zwaA1 MET 426 HB2 -0.03 -0.01 -0.16 -0.04 2.15 1.91 2zwaA1 MET 426 HB3 -0.05 0.03 -0.17 -0.04 2.03 1.80 2zwaA1 MET 426 HG2 -0.04 -0.01 -0.30 -0.04 2.63 2.24 2zwaA1 MET 426 HG3 -0.02 -0.01 -0.01 -0.04 2.56 2.47 2zwaA1 MET 426 HE3 -0.05 -0.03 -0.29 -0.04 2.10 1.69 2zwaA1 LYS 427 H -0.01 0.53 0.33 -0.55 8.42 8.72 2zwaA1 LYS 427 HA 0.01 0.12 0.80 -0.75 4.32 4.50 2zwaA1 LYS 427 HB2 0.03 0.05 0.09 -0.04 1.87 1.99 2zwaA1 LYS 427 HB3 0.01 -0.01 -0.13 -0.04 1.79 1.63 2zwaA1 LYS 427 HG2 0.01 0.00 0.10 -0.04 1.46 1.54 2zwaA1 LYS 427 HG3 0.05 0.07 -0.26 -0.04 1.46 1.28 2zwaA1 LYS 427 HD2 0.04 -0.01 -0.08 -0.04 1.69 1.61 2zwaA1 LYS 427 HD3 0.03 0.01 -0.06 -0.04 1.68 1.63 2zwaA1 LYS 427 HE2 0.01 -0.01 -0.14 -0.04 2.99 2.81 2zwaA1 LYS 427 HE3 -0.01 0.03 -0.16 -0.04 2.99 2.81 2zwaA1 ASN 428 H 0.02 0.12 0.15 -0.55 8.53 8.28 2zwaA1 ASN 428 HA 0.04 0.24 0.89 -0.75 4.76 5.18 2zwaA1 ASN 428 HB2 0.02 -0.04 0.12 -0.04 2.88 2.94 2zwaA1 ASN 428 HB3 0.03 0.04 -0.05 -0.04 2.79 2.76 2zwaA1 ASN 428 HD21 0.01 0.05 -0.07 -0.04 7.03 6.98 2zwaA1 ASN 428 HD22 0.01 -0.06 0.01 -0.04 7.74 7.66 2zwaA1 ILE 429 H 0.06 0.54 0.28 -0.55 8.25 8.57 2zwaA1 ILE 429 HA 0.09 0.11 0.84 -0.75 4.18 4.47 2zwaA1 ILE 429 HB 0.05 -0.03 0.11 -0.04 1.89 1.98 2zwaA1 ILE 429 HG12 0.17 0.04 -0.14 -0.04 1.49 1.52 2zwaA1 ILE 429 HG13 0.19 -0.02 -0.18 -0.04 1.21 1.17 2zwaA1 ILE 429 HG23 0.17 0.01 -0.18 -0.04 0.93 0.90 2zwaA1 ILE 429 HD13 0.43 -0.00 -0.10 -0.04 0.88 1.17 2zwaA1 GLU 430 H 0.07 0.15 0.11 -0.55 8.60 8.38 2zwaA1 GLU 430 HA 0.06 0.02 0.61 -0.75 4.29 4.23 2zwaA1 GLU 430 HB2 0.05 -0.01 0.11 -0.04 2.09 2.20 2zwaA1 GLU 430 HB3 0.05 0.09 -0.01 -0.04 1.99 2.08 2zwaA1 GLU 430 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.32 2zwaA1 GLU 430 HG3 0.04 0.01 0.02 -0.04 2.34 2.37 2zwaA1 VAL 431 H 0.10 0.10 0.21 -0.55 8.24 8.10 2zwaA1 VAL 431 HA 0.17 0.32 0.98 -0.75 4.13 4.84 2zwaA1 VAL 431 HB 0.33 -0.08 0.12 -0.04 2.12 2.45 2zwaA1 VAL 431 HG13 0.23 0.02 -0.07 -0.04 0.97 1.12 2zwaA1 VAL 431 HG23 0.19 0.00 -0.01 -0.04 0.95 1.09 2zwaA1 SER 432 H 0.11 0.59 0.35 -0.55 8.46 8.96 2zwaA1 SER 432 HA 0.07 0.15 0.57 -0.75 4.49 4.52 2zwaA1 SER 432 HB2 0.03 0.04 -0.04 -0.04 3.95 3.93 2zwaA1 SER 432 HB3 0.03 -0.08 0.09 -0.04 3.93 3.93 2zwaA1 SER 433 H 0.17 0.04 0.05 -0.55 8.46 8.16 2zwaA1 SER 433 HA 0.10 0.15 0.77 -0.75 4.49 4.76 2zwaA1 SER 433 HB2 0.21 -0.03 0.18 -0.04 3.95 4.27 2zwaA1 SER 433 HB3 0.16 -0.01 0.16 -0.04 3.93 4.20 2zwaA1 SER 434 H 0.09 0.08 0.19 -0.55 8.46 8.29 2zwaA1 SER 434 HA 0.06 0.14 0.53 -0.75 4.49 4.47 2zwaA1 SER 434 HB2 0.05 0.01 0.03 -0.04 3.95 4.00 2zwaA1 SER 434 HB3 0.05 0.03 0.11 -0.04 3.93 4.08 2zwaA1 GLU 435 H 0.15 0.02 0.01 -0.55 8.60 8.23 2zwaA1 GLU 435 HA 0.10 0.18 0.81 -0.75 4.29 4.63 2zwaA1 GLU 435 HB2 0.25 -0.04 0.09 -0.04 2.09 2.35 2zwaA1 GLU 435 HB3 0.44 0.03 -0.10 -0.04 1.99 2.31 2zwaA1 GLU 435 HG2 0.12 0.07 -0.03 -0.04 2.34 2.46 2zwaA1 GLU 435 HG3 0.11 -0.05 -0.06 -0.04 2.34 2.29 2zwaA1 VAL 436 H -0.09 0.25 0.12 -0.55 8.24 7.97 2zwaA1 VAL 436 HA -0.61 0.13 0.70 -0.75 4.13 3.59 2zwaA1 VAL 436 HB -0.58 0.09 0.01 -0.04 2.12 1.59 2zwaA1 VAL 436 HG13 0.07 -0.01 -0.33 -0.04 0.97 0.66 2zwaA1 VAL 436 HG23 -0.21 0.00 -0.15 -0.04 0.95 0.54 2zwaA1 PRO 437 HA -1.26 -0.01 0.45 -0.51 4.44 3.12 2zwaA1 PRO 437 HB2 -1.10 0.20 -0.14 -0.04 2.28 1.19 2zwaA1 PRO 437 HB3 -2.47 -0.02 -0.05 -0.04 2.02 -0.57 2zwaA1 PRO 437 HG2 -1.71 0.08 0.01 -0.04 2.03 0.38 2zwaA1 PRO 437 HG3 -3.08 0.01 -0.05 -0.04 2.03 -1.13 2zwaA1 PRO 437 HD2 -2.28 0.10 0.15 -0.04 3.68 1.61 2zwaA1 PRO 437 HD3 -2.58 0.06 -0.03 -0.04 3.65 1.06 2zwaA1 VAL 438 H -0.31 0.04 0.09 -0.55 8.24 7.51 2zwaA1 VAL 438 HA -0.25 0.03 0.38 -0.75 4.13 3.53 2zwaA1 VAL 438 HB -0.13 0.02 0.05 -0.04 2.12 2.02 2zwaA1 VAL 438 HG13 -0.09 -0.01 0.04 -0.04 0.97 0.88 2zwaA1 VAL 438 HG23 -0.12 0.02 -0.12 -0.04 0.95 0.69 2zwaA1 ALA 439 H -0.17 0.03 0.06 -0.55 8.40 7.77 2zwaA1 ALA 439 HA -0.20 0.11 -0.06 -0.75 4.34 3.44 2zwaA1 ALA 439 HB3 -0.09 -0.04 -0.29 -0.04 1.41 0.95 2zwaA1 ARG 440 H -0.15 0.51 0.32 -0.55 8.46 8.59 2zwaA1 ARG 440 HA -0.08 0.19 0.80 -0.75 4.34 4.50 2zwaA1 ARG 440 HB2 -0.06 -0.04 0.08 -0.04 1.90 1.84 2zwaA1 ARG 440 HB3 -0.15 0.09 -0.45 -0.04 1.80 1.24 2zwaA1 ARG 440 HG2 -0.40 -0.01 -0.02 -0.04 1.67 1.19 2zwaA1 ARG 440 HG3 -0.44 -0.11 -0.24 -0.04 1.67 0.85 2zwaA1 ARG 440 HD2 -0.38 -0.09 -0.12 -0.04 3.22 2.59 2zwaA1 ARG 440 HD3 -0.09 0.17 -0.02 -0.04 3.22 3.23 2zwaA1 MET 441 H -0.00 0.62 0.46 -0.55 8.47 9.00 2zwaA1 MET 441 HA 0.26 0.17 0.88 -0.75 4.52 5.07 2zwaA1 MET 441 HB2 0.10 0.04 0.27 -0.04 2.15 2.51 2zwaA1 MET 441 HB3 0.06 -0.02 -0.10 -0.04 2.03 1.92 2zwaA1 MET 441 HG2 -0.09 0.15 0.07 -0.04 2.63 2.72 2zwaA1 MET 441 HG3 -0.14 -0.04 -0.10 -0.04 2.56 2.25 2zwaA1 MET 441 HE3 -0.10 -0.01 -0.01 -0.04 2.10 1.94 2zwaA1 CYS 442 H 0.01 0.72 0.44 -0.55 8.50 9.13 2zwaA1 CYS 442 HA -0.01 0.12 0.51 -0.75 4.58 4.44 2zwaA1 CYS 442 HB2 0.03 0.15 0.11 -0.04 2.97 3.21 2zwaA1 CYS 442 HB3 0.16 -0.21 0.36 -0.04 2.97 3.24 2zwaA1 HIS 443 H -0.25 0.06 -0.26 -0.55 8.41 7.42 2zwaA1 HIS 443 HA 0.19 0.14 0.65 -0.75 4.63 4.86 2zwaA1 HIS 443 HB2 0.11 0.10 -0.07 -0.04 3.26 3.35 2zwaA1 HIS 443 HB3 0.06 0.09 -0.09 -0.04 3.20 3.22 2zwaA1 HIS 443 HD2 0.00 0.01 -0.47 -0.04 6.97 6.46 2zwaA1 HIS 443 HE1 -0.07 -0.08 0.21 -0.04 7.75 7.77 2zwaA1 THR 444 H 0.32 0.45 0.18 -0.55 8.28 8.68 2zwaA1 THR 444 HA -0.04 0.22 0.71 -0.75 4.39 4.52 2zwaA1 THR 444 HB 0.09 -0.03 -0.05 -0.04 4.32 4.29 2zwaA1 THR 444 HG23 -0.29 -0.00 -0.30 -0.04 1.22 0.58 2zwaA1 PHE 445 H 0.18 0.26 0.01 -0.55 8.34 8.24 2zwaA1 PHE 445 HA 0.16 0.30 0.76 -0.75 4.62 5.09 2zwaA1 PHE 445 HB2 0.17 0.01 -0.36 -0.04 3.15 2.93 2zwaA1 PHE 445 HB3 0.04 -0.05 -0.21 -0.04 3.06 2.79 2zwaA1 PHE 445 HD2 0.14 0.08 -0.20 -0.04 7.28 7.26 2zwaA1 PHE 445 HE2 0.15 -0.01 -0.29 -0.04 7.38 7.20 2zwaA1 PHE 445 HZ -0.28 -0.02 -0.20 -0.04 7.32 6.78 2zwaA1 THR 446 H -0.06 0.46 0.18 -0.55 8.28 8.31 2zwaA1 THR 446 HA -0.02 0.21 0.95 -0.75 4.39 4.78 2zwaA1 THR 446 HB 0.05 -0.04 -0.03 -0.04 4.32 4.26 2zwaA1 THR 446 HG23 0.03 0.06 -0.15 -0.04 1.22 1.11 2zwaA1 THR 447 H -0.04 0.13 0.19 -0.55 8.28 8.02 2zwaA1 THR 447 HA -0.10 0.19 0.65 -0.75 4.39 4.38 2zwaA1 THR 447 HB -0.00 -0.04 0.21 -0.04 4.32 4.45 2zwaA1 THR 447 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 2zwaA1 ILE 448 H -0.05 0.66 0.31 -0.55 8.25 8.62 2zwaA1 ILE 448 HA -0.00 0.20 0.75 -0.75 4.18 4.37 2zwaA1 ILE 448 HB 0.02 -0.09 0.14 -0.04 1.89 1.91 2zwaA1 ILE 448 HG12 -0.01 0.03 -0.30 -0.04 1.49 1.17 2zwaA1 ILE 448 HG13 -0.01 -0.06 -0.36 -0.04 1.21 0.73 2zwaA1 ILE 448 HG23 0.05 0.06 -0.24 -0.04 0.93 0.75 2zwaA1 ILE 448 HD13 0.07 0.00 -0.16 -0.04 0.88 0.75 2zwaA1 SER 449 H -0.01 0.22 0.16 -0.55 8.46 8.29 2zwaA1 SER 449 HA -0.02 0.08 0.34 -0.75 4.49 4.14 2zwaA1 SER 449 HB2 -0.03 0.04 -0.22 -0.04 3.95 3.69 2zwaA1 SER 449 HB3 -0.03 0.07 0.10 -0.04 3.93 4.03 2zwaA1 ARG 450 H -0.01 0.10 -0.01 -0.55 8.46 7.99 2zwaA1 ARG 450 HA -0.00 0.05 0.29 -0.75 4.34 3.92 2zwaA1 ARG 450 HB2 -0.01 0.13 -0.08 -0.04 1.90 1.90 2zwaA1 ARG 450 HB3 -0.00 0.04 0.19 -0.04 1.80 1.98 2zwaA1 ARG 450 HG2 -0.01 0.02 0.04 -0.04 1.67 1.68 2zwaA1 ARG 450 HG3 -0.01 -0.06 -0.12 -0.04 1.67 1.43 2zwaA1 ARG 450 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.19 2zwaA1 ARG 450 HD3 -0.00 0.02 0.02 -0.04 3.22 3.21 2zwaA1 ASN 451 H -0.01 0.08 -0.41 -0.55 8.53 7.64 2zwaA1 ASN 451 HA 0.00 0.01 0.26 -0.75 4.76 4.27 2zwaA1 ASN 451 HB2 0.01 0.22 -0.36 -0.04 2.88 2.70 2zwaA1 ASN 451 HB3 0.02 0.02 -0.01 -0.04 2.79 2.79 2zwaA1 ASN 451 HD21 0.02 0.03 -0.02 -0.04 7.03 7.02 2zwaA1 ASN 451 HD22 0.01 0.01 -0.18 -0.04 7.74 7.54 2zwaA1 ASN 452 H -0.03 0.36 -0.24 -0.55 8.53 8.07 2zwaA1 ASN 452 HA -0.04 0.19 0.94 -0.75 4.76 5.10 2zwaA1 ASN 452 HB2 -0.04 0.11 0.10 -0.04 2.88 3.00 2zwaA1 ASN 452 HB3 -0.06 -0.16 0.15 -0.04 2.79 2.68 2zwaA1 ASN 452 HD21 -0.02 -0.04 0.02 -0.04 7.03 6.96 2zwaA1 ASN 452 HD22 -0.02 -0.00 0.03 -0.04 7.74 7.70 2zwaA1 GLN 453 H -0.06 0.36 0.14 -0.55 8.47 8.37 2zwaA1 GLN 453 HA -0.15 0.22 1.02 -0.75 4.36 4.70 2zwaA1 GLN 453 HB2 -0.04 -0.08 -0.17 -0.04 2.15 1.82 2zwaA1 GLN 453 HB3 -0.06 0.02 -0.02 -0.04 2.02 1.92 2zwaA1 GLN 453 HG2 -0.12 0.02 -0.10 -0.04 2.40 2.16 2zwaA1 GLN 453 HG3 -0.07 -0.06 -0.42 -0.04 2.39 1.80 2zwaA1 GLN 453 HE21 -0.03 0.02 -0.08 -0.04 6.97 6.83 2zwaA1 GLN 453 HE22 -0.08 -0.04 -0.07 -0.04 7.69 7.46 2zwaA1 LEU 454 H -0.10 0.54 0.29 -0.55 8.37 8.56 2zwaA1 LEU 454 HA -0.23 0.22 0.80 -0.75 4.35 4.39 2zwaA1 LEU 454 HB2 -0.30 -0.02 0.01 -0.04 1.64 1.30 2zwaA1 LEU 454 HB3 -1.39 0.01 -0.19 -0.04 1.64 0.03 2zwaA1 LEU 454 HG -0.22 0.03 -0.61 -0.04 1.64 0.80 2zwaA1 LEU 454 HD13 -0.21 0.01 -0.21 -0.04 0.93 0.48 2zwaA1 LEU 454 HD23 -0.38 0.01 -0.31 -0.04 0.89 0.16 2zwaA1 LEU 455 H -0.11 0.74 0.24 -0.55 8.37 8.69 2zwaA1 LEU 455 HA 0.17 0.21 0.95 -0.75 4.35 4.93 2zwaA1 LEU 455 HB2 0.08 -0.05 -0.03 -0.04 1.64 1.59 2zwaA1 LEU 455 HB3 0.06 0.02 0.11 -0.04 1.64 1.79 2zwaA1 LEU 455 HG 0.10 0.01 -0.42 -0.04 1.64 1.28 2zwaA1 LEU 455 HD13 -0.02 0.04 -0.09 -0.04 0.93 0.82 2zwaA1 LEU 455 HD23 0.07 -0.02 -0.14 -0.04 0.89 0.76 2zwaA1 LEU 456 H 0.42 0.76 0.34 -0.55 8.37 9.35 2zwaA1 LEU 456 HA 0.49 0.36 0.97 -0.75 4.35 5.41 2zwaA1 LEU 456 HB2 0.71 -0.03 -0.05 -0.04 1.64 2.24 2zwaA1 LEU 456 HB3 0.55 -0.12 0.18 -0.04 1.64 2.21 2zwaA1 LEU 456 HG 0.18 0.03 -0.33 -0.04 1.64 1.47 2zwaA1 LEU 456 HD13 -0.01 0.06 -0.12 -0.04 0.93 0.83 2zwaA1 LEU 456 HD23 -0.35 -0.01 -0.12 -0.04 0.89 0.36 2zwaA1 ILE 457 H 0.31 0.52 0.18 -0.55 8.25 8.71 2zwaA1 ILE 457 HA 0.16 0.11 0.96 -0.75 4.18 4.65 2zwaA1 ILE 457 HB 0.31 -0.04 0.00 -0.04 1.89 2.12 2zwaA1 ILE 457 HG12 0.15 -0.02 -0.40 -0.04 1.49 1.18 2zwaA1 ILE 457 HG13 0.15 -0.01 -0.19 -0.04 1.21 1.11 2zwaA1 ILE 457 HG23 -0.09 0.00 -0.22 -0.04 0.93 0.59 2zwaA1 ILE 457 HD13 0.06 0.03 -0.15 -0.04 0.88 0.77 2zwaA1 GLY 458 H 0.10 0.12 -0.06 -0.55 8.43 8.05 2zwaA1 GLY 458 HA2 0.07 0.01 0.18 -0.51 4.01 3.77 2zwaA1 GLY 458 HA3 0.06 0.12 0.29 -0.51 4.01 3.97 2zwaA1 GLY 459 H 0.31 0.60 0.57 -0.55 8.43 9.37 2zwaA1 GLY 459 HA2 0.25 0.11 0.08 -0.51 4.01 3.94 2zwaA1 GLY 459 HA3 0.19 0.13 0.84 -0.51 4.01 4.66 2zwaA1 ARG 460 H -0.02 0.57 0.39 -0.55 8.46 8.84 2zwaA1 ARG 460 HA -0.10 0.15 0.68 -0.75 4.34 4.33 2zwaA1 ARG 460 HB2 -0.48 0.10 -0.28 -0.04 1.90 1.20 2zwaA1 ARG 460 HB3 -0.75 -0.08 -0.17 -0.04 1.80 0.76 2zwaA1 ARG 460 HG2 -0.50 -0.05 -0.05 -0.04 1.67 1.04 2zwaA1 ARG 460 HG3 -0.33 0.13 -0.19 -0.04 1.67 1.24 2zwaA1 ARG 460 HD2 -0.57 0.01 -0.59 -0.04 3.22 2.03 2zwaA1 ARG 460 HD3 -1.96 -0.03 -0.15 -0.04 3.22 1.04 2zwaA1 LYS 461 H -0.14 0.52 0.12 -0.55 8.42 8.37 2zwaA1 LYS 461 HA -0.10 0.14 0.77 -0.75 4.32 4.38 2zwaA1 LYS 461 HB2 -0.13 0.01 0.25 -0.04 1.87 1.96 2zwaA1 LYS 461 HB3 -0.09 -0.09 0.18 -0.04 1.79 1.76 2zwaA1 LYS 461 HG2 -0.09 0.20 0.08 -0.04 1.46 1.62 2zwaA1 LYS 461 HG3 -0.09 -0.00 -0.04 -0.04 1.46 1.29 2zwaA1 LYS 461 HD2 -0.08 -0.02 -0.00 -0.04 1.69 1.55 2zwaA1 LYS 461 HD3 -0.09 -0.00 0.03 -0.04 1.68 1.58 2zwaA1 LYS 461 HE2 -0.07 -0.05 0.04 -0.04 2.99 2.87 2zwaA1 LYS 461 HE3 -0.06 0.01 0.03 -0.04 2.99 2.93 2zwaA1 ALA 462 H -0.11 0.08 0.10 -0.55 8.40 7.92 2zwaA1 ALA 462 HA -0.08 0.16 0.61 -0.75 4.34 4.27 2zwaA1 ALA 462 HB3 0.07 0.02 0.10 -0.04 1.41 1.55 2zwaA1 PRO 463 HA -0.30 0.15 0.21 -0.51 4.44 3.98 2zwaA1 PRO 463 HB2 0.05 -0.02 -0.14 -0.04 2.28 2.13 2zwaA1 PRO 463 HB3 0.02 0.14 -0.17 -0.04 2.02 1.97 2zwaA1 PRO 463 HG2 -0.07 0.01 -0.25 -0.04 2.03 1.67 2zwaA1 PRO 463 HG3 -0.15 0.05 -0.10 -0.04 2.03 1.78 2zwaA1 PRO 463 HD2 0.03 0.13 0.10 -0.04 3.68 3.90 2zwaA1 PRO 463 HD3 -0.08 0.14 0.14 -0.04 3.65 3.82 2zwaA1 HIS 464 H 0.50 0.07 -0.38 -0.55 8.41 8.05 2zwaA1 HIS 464 HA 0.04 0.23 0.79 -0.75 4.63 4.93 2zwaA1 HIS 464 HB2 0.00 0.05 0.15 -0.04 3.26 3.43 2zwaA1 HIS 464 HB3 0.00 0.02 0.04 -0.04 3.20 3.22 2zwaA1 HIS 464 HD2 -0.01 0.04 -0.02 -0.04 6.97 6.94 2zwaA1 HIS 464 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.63 2zwaA1 GLN 465 H -0.15 0.51 -0.57 -0.55 8.47 7.72 2zwaA1 GLN 465 HA -0.15 0.23 0.79 -0.75 4.36 4.48 2zwaA1 GLN 465 HB2 -0.23 -0.07 0.14 -0.04 2.15 1.95 2zwaA1 GLN 465 HB3 -0.17 0.01 0.16 -0.04 2.02 1.97 2zwaA1 GLN 465 HG2 -0.39 0.13 -0.10 -0.04 2.40 2.00 2zwaA1 GLN 465 HG3 -1.09 -0.13 -0.42 -0.04 2.39 0.71 2zwaA1 GLN 465 HE21 -0.10 0.00 0.00 -0.04 6.97 6.83 2zwaA1 GLN 465 HE22 -0.21 0.07 -0.02 -0.04 7.69 7.49 2zwaA1 GLY 466 H 0.05 0.14 -0.27 -0.55 8.43 7.80 2zwaA1 GLY 466 HA2 0.08 0.12 0.61 -0.51 4.01 4.32 2zwaA1 GLY 466 HA3 0.24 0.02 0.22 -0.51 4.01 3.98 2zwaA1 LEU 467 H 0.11 0.72 0.31 -0.55 8.37 8.96 2zwaA1 LEU 467 HA 0.02 0.16 0.90 -0.75 4.35 4.68 2zwaA1 LEU 467 HB2 0.05 0.11 -0.26 -0.04 1.64 1.49 2zwaA1 LEU 467 HB3 0.04 -0.18 -0.01 -0.04 1.64 1.44 2zwaA1 LEU 467 HG -0.03 0.04 -0.28 -0.04 1.64 1.33 2zwaA1 LEU 467 HD13 -0.04 0.01 -0.33 -0.04 0.93 0.53 2zwaA1 LEU 467 HD23 -0.03 -0.00 -0.12 -0.04 0.89 0.69 2zwaA1 SER 468 H 0.02 0.11 0.16 -0.55 8.46 8.20 2zwaA1 SER 468 HA -0.02 0.23 0.90 -0.75 4.49 4.85 2zwaA1 SER 468 HB2 -0.05 0.17 -0.01 -0.04 3.95 4.02 2zwaA1 SER 468 HB3 -0.02 -0.02 -0.30 -0.04 3.93 3.55 2zwaA1 ASP 469 H 0.06 0.06 0.07 -0.55 8.40 8.04 2zwaA1 ASP 469 HA -0.01 0.07 0.57 -0.75 4.63 4.50 2zwaA1 ASP 469 HB2 0.09 0.07 -0.01 -0.04 2.71 2.82 2zwaA1 ASP 469 HB3 0.06 -0.01 0.05 -0.04 2.70 2.76 2zwaA1 ASN 470 H -0.07 0.19 0.16 -0.55 8.53 8.26 2zwaA1 ASN 470 HA 0.25 0.27 0.93 -0.75 4.76 5.45 2zwaA1 ASN 470 HB2 0.02 0.07 -0.00 -0.04 2.88 2.93 2zwaA1 ASN 470 HB3 0.09 0.11 0.12 -0.04 2.79 3.07 2zwaA1 ASN 470 HD21 -0.12 -0.10 -0.02 -0.04 7.03 6.74 2zwaA1 ASN 470 HD22 0.13 0.49 0.09 -0.04 7.74 8.42 2zwaA1 TRP 471 H 0.39 0.65 0.38 -0.55 7.97 8.85 2zwaA1 TRP 471 HA 0.15 0.10 1.05 -0.75 4.62 5.17 2zwaA1 TRP 471 HB2 0.20 0.00 -0.06 -0.04 3.23 3.33 2zwaA1 TRP 471 HB3 0.49 0.02 -0.08 -0.04 3.23 3.61 2zwaA1 TRP 471 HD1 -0.06 0.09 -0.51 -0.04 7.22 6.70 2zwaA1 TRP 471 HE1 -0.11 -0.02 -0.22 -0.04 10.20 9.81 2zwaA1 TRP 471 HE3 0.25 -0.01 -0.49 -0.04 7.59 7.30 2zwaA1 TRP 471 HZ2 -0.09 0.02 -0.19 -0.04 7.44 7.14 2zwaA1 TRP 471 HZ3 0.07 0.14 -0.45 -0.04 7.13 6.86 2zwaA1 TRP 471 HH2 -0.05 -0.00 -0.33 -0.04 7.19 6.77 2zwaA1 ILE 472 H 0.45 0.68 0.37 -0.55 8.25 9.20 2zwaA1 ILE 472 HA 0.30 0.31 1.05 -0.75 4.18 5.08 2zwaA1 ILE 472 HB 0.15 -0.00 0.10 -0.04 1.89 2.10 2zwaA1 ILE 472 HG12 0.12 0.01 -0.05 -0.04 1.49 1.52 2zwaA1 ILE 472 HG13 0.14 -0.04 -0.29 -0.04 1.21 0.98 2zwaA1 ILE 472 HG23 0.03 -0.02 -0.28 -0.04 0.93 0.62 2zwaA1 ILE 472 HD13 0.09 -0.00 -0.10 -0.04 0.88 0.83 2zwaA1 PHE 473 H 0.13 0.70 0.30 -0.55 8.34 8.92 2zwaA1 PHE 473 HA -0.44 0.25 1.02 -0.75 4.62 4.71 2zwaA1 PHE 473 HB2 -1.90 0.02 -0.07 -0.04 3.15 1.16 2zwaA1 PHE 473 HB3 -0.46 -0.05 0.07 -0.04 3.06 2.57 2zwaA1 PHE 473 HD2 -1.18 -0.06 -0.30 -0.04 7.28 5.70 2zwaA1 PHE 473 HE2 -0.45 0.03 -0.25 -0.04 7.38 6.67 2zwaA1 PHE 473 HZ -0.22 0.08 -0.12 -0.04 7.32 7.02 2zwaA1 ASP 474 H -0.69 0.70 0.22 -0.55 8.40 8.09 2zwaA1 ASP 474 HA -0.32 0.18 0.87 -0.75 4.63 4.60 2zwaA1 ASP 474 HB2 -0.19 0.07 0.04 -0.04 2.71 2.59 2zwaA1 ASP 474 HB3 -0.32 -0.10 0.21 -0.04 2.70 2.45 2zwaA1 MET 475 H -0.32 0.58 0.30 -0.55 8.47 8.49 2zwaA1 MET 475 HA -0.46 0.07 0.24 -0.75 4.52 3.61 2zwaA1 MET 475 HB2 -0.15 0.07 0.17 -0.04 2.15 2.20 2zwaA1 MET 475 HB3 -0.13 0.01 0.00 -0.04 2.03 1.87 2zwaA1 MET 475 HG2 -0.66 -0.02 -0.10 -0.04 2.63 1.80 2zwaA1 MET 475 HG3 -0.29 -0.04 -0.12 -0.04 2.56 2.07 2zwaA1 MET 475 HE3 0.09 0.04 0.09 -0.04 2.10 2.28 2zwaA1 LYS 476 H -0.18 0.11 -0.03 -0.55 8.42 7.77 2zwaA1 LYS 476 HA -0.07 0.12 0.35 -0.75 4.32 3.96 2zwaA1 LYS 476 HB2 -0.10 -0.07 0.11 -0.04 1.87 1.77 2zwaA1 LYS 476 HB3 -0.06 0.04 -0.01 -0.04 1.79 1.72 2zwaA1 LYS 476 HG2 -0.04 0.03 0.05 -0.04 1.46 1.47 2zwaA1 LYS 476 HG3 -0.06 -0.01 0.10 -0.04 1.46 1.45 2zwaA1 LYS 476 HD2 -0.06 -0.02 0.05 -0.04 1.69 1.62 2zwaA1 LYS 476 HD3 -0.04 0.00 0.02 -0.04 1.68 1.62 2zwaA1 LYS 476 HE2 -0.02 0.00 0.03 -0.04 2.99 2.96 2zwaA1 LYS 476 HE3 -0.03 0.03 0.05 -0.04 2.99 3.01 2zwaA1 THR 477 H -0.20 0.01 -0.17 -0.55 8.28 7.37 2zwaA1 THR 477 HA -0.07 0.20 0.64 -0.75 4.39 4.40 2zwaA1 THR 477 HB -0.07 0.04 0.06 -0.04 4.32 4.30 2zwaA1 THR 477 HG23 -0.07 -0.00 -0.04 -0.04 1.22 1.07 2zwaA1 ARG 478 H -0.35 0.25 -0.36 -0.55 8.46 7.44 2zwaA1 ARG 478 HA -0.64 0.08 0.27 -0.75 4.34 3.30 2zwaA1 ARG 478 HB2 -0.00 0.11 0.09 -0.04 1.90 2.06 2zwaA1 ARG 478 HB3 0.12 0.03 0.28 -0.04 1.80 2.19 2zwaA1 ARG 478 HG2 0.06 -0.01 0.03 -0.04 1.67 1.71 2zwaA1 ARG 478 HG3 -0.03 0.07 -0.21 -0.04 1.67 1.46 2zwaA1 ARG 478 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.19 2zwaA1 ARG 478 HD3 0.12 0.15 0.04 -0.04 3.22 3.49 2zwaA1 GLU 479 H -0.39 0.08 -0.14 -0.55 8.60 7.61 2zwaA1 GLU 479 HA 0.05 0.04 0.94 -0.75 4.29 4.56 2zwaA1 GLU 479 HB2 -0.09 -0.09 0.01 -0.04 2.09 1.88 2zwaA1 GLU 479 HB3 0.05 0.10 -0.07 -0.04 1.99 2.03 2zwaA1 GLU 479 HG2 0.03 0.00 -0.18 -0.04 2.34 2.16 2zwaA1 GLU 479 HG3 -0.04 0.18 -0.30 -0.04 2.34 2.14 2zwaA1 TRP 480 H 0.40 0.15 0.20 -0.55 7.97 8.17 2zwaA1 TRP 480 HA 0.30 0.23 0.96 -0.75 4.62 5.36 2zwaA1 TRP 480 HB2 0.18 0.12 0.20 -0.04 3.23 3.69 2zwaA1 TRP 480 HB3 0.41 -0.03 -0.09 -0.04 3.23 3.48 2zwaA1 TRP 480 HD1 0.05 -0.00 0.01 -0.04 7.22 7.24 2zwaA1 TRP 480 HE1 -0.17 0.05 -0.04 -0.04 10.20 10.00 2zwaA1 TRP 480 HE3 0.42 0.01 -0.27 -0.04 7.59 7.71 2zwaA1 TRP 480 HZ2 -0.37 0.08 -0.11 -0.04 7.44 7.01 2zwaA1 TRP 480 HZ3 0.33 -0.04 -0.28 -0.04 7.13 7.10 2zwaA1 TRP 480 HH2 -0.12 0.00 -0.17 -0.04 7.19 6.86 2zwaA1 SER 481 H 0.58 0.62 0.33 -0.55 8.46 9.44 2zwaA1 SER 481 HA 0.29 0.14 0.68 -0.75 4.49 4.84 2zwaA1 SER 481 HB2 0.06 0.06 0.02 -0.04 3.95 4.05 2zwaA1 SER 481 HB3 0.13 0.04 -0.05 -0.04 3.93 4.00 2zwaA1 MET 482 H -0.34 0.13 0.10 -0.55 8.47 7.81 2zwaA1 MET 482 HA -1.13 0.00 0.81 -0.75 4.52 3.44 2zwaA1 MET 482 HB2 -2.20 0.00 0.02 -0.04 2.15 -0.07 2zwaA1 MET 482 HB3 -0.66 0.00 0.10 -0.04 2.03 1.43 2zwaA1 MET 482 HG2 -0.56 0.00 -0.04 -0.04 2.63 1.99 2zwaA1 MET 482 HG3 -1.44 0.15 0.05 -0.04 2.56 1.28 2zwaA1 MET 482 HE3 -0.14 -0.02 -0.01 -0.04 2.10 1.89 2zwaA1 ILE 483 H -0.32 0.54 0.19 -0.55 8.25 8.11 2zwaA1 ILE 483 HA -0.09 0.20 0.82 -0.75 4.18 4.36 2zwaA1 ILE 483 HB 0.01 -0.11 0.13 -0.04 1.89 1.87 2zwaA1 ILE 483 HG12 -0.03 -0.04 -0.42 -0.04 1.49 0.96 2zwaA1 ILE 483 HG13 -0.04 0.23 -0.25 -0.04 1.21 1.11 2zwaA1 ILE 483 HG23 0.02 0.01 -0.20 -0.04 0.93 0.73 2zwaA1 ILE 483 HD13 -0.13 -0.01 -0.14 -0.04 0.88 0.55 2zwaA1 LYS 484 H 0.03 0.11 0.08 -0.55 8.42 8.08 2zwaA1 LYS 484 HA 0.01 0.05 0.49 -0.75 4.32 4.11 2zwaA1 LYS 484 HB2 0.09 0.05 0.11 -0.04 1.87 2.08 2zwaA1 LYS 484 HB3 0.20 -0.06 -0.00 -0.04 1.79 1.89 2zwaA1 LYS 484 HG2 0.22 0.20 -0.19 -0.04 1.46 1.65 2zwaA1 LYS 484 HG3 0.09 -0.04 0.06 -0.04 1.46 1.53 2zwaA1 LYS 484 HD2 0.26 -0.09 -0.06 -0.04 1.69 1.76 2zwaA1 LYS 484 HD3 0.19 -0.03 0.02 -0.04 1.68 1.83 2zwaA1 LYS 484 HE2 0.06 -0.06 0.06 -0.04 2.99 3.01 2zwaA1 LYS 484 HE3 0.07 0.05 0.09 -0.04 2.99 3.16 2zwaA1 SER 485 H 0.00 0.08 0.18 -0.55 8.46 8.17 2zwaA1 SER 485 HA -0.02 0.00 0.76 -0.75 4.49 4.48 2zwaA1 SER 485 HB2 -0.04 0.00 0.01 -0.04 3.95 3.87 2zwaA1 SER 485 HB3 -0.05 0.00 0.07 -0.04 3.93 3.90 2zwaA1 LEU 486 H -0.11 0.50 0.27 -0.55 8.37 8.48 2zwaA1 LEU 486 HA -0.41 0.03 0.58 -0.75 4.35 3.79 2zwaA1 LEU 486 HB2 -0.12 0.00 0.02 -0.04 1.64 1.50 2zwaA1 LEU 486 HB3 -0.19 -0.03 0.09 -0.04 1.64 1.47 2zwaA1 LEU 486 HG -0.20 -0.01 0.07 -0.04 1.64 1.45 2zwaA1 LEU 486 HD13 -0.17 0.02 0.03 -0.04 0.93 0.77 2zwaA1 LEU 486 HD23 -0.75 -0.01 -0.04 -0.04 0.89 0.04 2zwaA1 SER 487 H -0.11 0.12 0.14 -0.55 8.46 8.05 2zwaA1 SER 487 HA -0.14 0.14 0.60 -0.75 4.49 4.34 2zwaA1 SER 487 HB2 -0.12 -0.03 0.08 -0.04 3.95 3.84 2zwaA1 SER 487 HB3 -0.33 0.02 0.04 -0.04 3.93 3.62 2zwaA1 HIS 488 H 0.01 0.08 -0.14 -0.55 8.41 7.81 2zwaA1 HIS 488 HA -0.04 0.18 0.82 -0.75 4.63 4.83 2zwaA1 HIS 488 HB2 -0.08 -0.00 0.02 -0.04 3.26 3.16 2zwaA1 HIS 488 HB3 -0.04 -0.05 -0.00 -0.04 3.20 3.06 2zwaA1 HIS 488 HD2 -0.02 0.01 -0.24 -0.04 6.97 6.67 2zwaA1 HIS 488 HE1 -0.03 -0.00 -0.04 -0.04 7.75 7.64 2zwaA1 THR 489 H 0.03 0.10 0.00 -0.55 8.28 7.87 2zwaA1 THR 489 HA 0.01 0.15 0.19 -0.75 4.39 3.99 2zwaA1 THR 489 HB 0.09 -0.06 -0.38 -0.04 4.32 3.93 2zwaA1 THR 489 HG23 0.02 -0.00 -0.22 -0.04 1.22 0.97 2zwaA1 ARG 490 H 0.06 0.46 0.27 -0.55 8.46 8.71 2zwaA1 ARG 490 HA -0.04 0.35 0.80 -0.75 4.34 4.70 2zwaA1 ARG 490 HB2 -0.10 0.08 -0.35 -0.04 1.90 1.48 2zwaA1 ARG 490 HB3 -0.21 -0.10 0.02 -0.04 1.80 1.46 2zwaA1 ARG 490 HG2 -0.14 -0.13 -0.24 -0.04 1.67 1.11 2zwaA1 ARG 490 HG3 -0.08 0.10 -0.10 -0.04 1.67 1.54 2zwaA1 ARG 490 HD2 -0.44 -0.14 -0.17 -0.04 3.22 2.43 2zwaA1 ARG 490 HD3 -0.12 0.18 -0.19 -0.04 3.22 3.06 2zwaA1 PHE 491 H -0.17 0.45 0.33 -0.55 8.34 8.40 2zwaA1 PHE 491 HA 0.30 0.20 0.85 -0.75 4.62 5.22 2zwaA1 PHE 491 HB2 0.05 0.07 0.17 -0.04 3.15 3.40 2zwaA1 PHE 491 HB3 0.07 0.17 -0.24 -0.04 3.06 3.02 2zwaA1 PHE 491 HD2 0.00 -0.03 -0.09 -0.04 7.28 7.12 2zwaA1 PHE 491 HE2 -0.00 -0.00 0.01 -0.04 7.38 7.34 2zwaA1 PHE 491 HZ 0.02 0.06 0.05 -0.04 7.32 7.41 2zwaA1 ARG 492 H 0.19 0.69 0.43 -0.55 8.46 9.22 2zwaA1 ARG 492 HA -0.01 0.10 0.47 -0.75 4.34 4.15 2zwaA1 ARG 492 HB2 -0.06 0.08 0.08 -0.04 1.90 1.97 2zwaA1 ARG 492 HB3 -0.03 -0.16 0.38 -0.04 1.80 1.96 2zwaA1 ARG 492 HG2 0.03 0.03 0.20 -0.04 1.67 1.89 2zwaA1 ARG 492 HG3 0.28 0.02 0.08 -0.04 1.67 2.00 2zwaA1 ARG 492 HD2 0.18 0.03 0.04 -0.04 3.22 3.42 2zwaA1 ARG 492 HD3 0.05 -0.05 0.06 -0.04 3.22 3.25 2zwaA1 HIS 493 H 0.18 0.01 -0.45 -0.55 8.41 7.61 2zwaA1 HIS 493 HA -0.02 0.19 0.58 -0.75 4.63 4.63 2zwaA1 HIS 493 HB2 0.01 0.04 -0.17 -0.04 3.26 3.11 2zwaA1 HIS 493 HB3 -0.01 0.17 -0.21 -0.04 3.20 3.11 2zwaA1 HIS 493 HD2 0.05 0.01 -0.34 -0.04 6.97 6.65 2zwaA1 HIS 493 HE1 0.12 0.03 0.11 -0.04 7.75 7.97 2zwaA1 SER 494 H 0.09 0.54 0.30 -0.55 8.46 8.84 2zwaA1 SER 494 HA -0.07 0.19 0.88 -0.75 4.49 4.74 2zwaA1 SER 494 HB2 0.04 -0.08 0.04 -0.04 3.95 3.91 2zwaA1 SER 494 HB3 0.01 0.01 0.12 -0.04 3.93 4.03 2zwaA1 ALA 495 H 0.02 0.31 0.24 -0.55 8.40 8.43 2zwaA1 ALA 495 HA 0.09 0.37 0.91 -0.75 4.34 4.96 2zwaA1 ALA 495 HB3 0.12 -0.02 -0.10 -0.04 1.41 1.37 2zwaA1 CYS 496 H 0.06 0.51 0.29 -0.55 8.50 8.82 2zwaA1 CYS 496 HA 0.06 0.12 0.55 -0.75 4.58 4.56 2zwaA1 CYS 496 HB2 0.13 -0.01 0.14 -0.04 2.97 3.19 2zwaA1 CYS 496 HB3 0.12 0.17 -0.14 -0.04 2.97 3.08 2zwaA1 SER 497 H 0.05 0.15 0.21 -0.55 8.46 8.32 2zwaA1 SER 497 HA -0.02 0.14 0.76 -0.75 4.49 4.62 2zwaA1 SER 497 HB2 0.02 -0.00 0.19 -0.04 3.95 4.12 2zwaA1 SER 497 HB3 0.03 -0.03 0.16 -0.04 3.93 4.05 2zwaA1 LEU 498 H -0.11 0.66 0.30 -0.55 8.37 8.68 2zwaA1 LEU 498 HA -0.37 0.22 0.79 -0.75 4.35 4.24 2zwaA1 LEU 498 HB2 -0.29 -0.09 0.01 -0.04 1.64 1.22 2zwaA1 LEU 498 HB3 -0.52 -0.02 0.06 -0.04 1.64 1.12 2zwaA1 LEU 498 HG -0.33 0.04 -0.22 -0.04 1.64 1.08 2zwaA1 LEU 498 HD13 -0.92 -0.01 -0.23 -0.04 0.93 -0.28 2zwaA1 LEU 498 HD23 -0.86 0.02 -0.14 -0.04 0.89 -0.12 2zwaA1 PRO 499 HA 0.03 0.14 0.33 -0.51 4.44 4.43 2zwaA1 PRO 499 HB2 0.08 0.02 0.03 -0.04 2.28 2.37 2zwaA1 PRO 499 HB3 0.08 0.07 0.13 -0.04 2.02 2.26 2zwaA1 PRO 499 HG2 0.22 0.10 0.09 -0.04 2.03 2.40 2zwaA1 PRO 499 HG3 0.23 0.04 0.06 -0.04 2.03 2.31 2zwaA1 PRO 499 HD2 -0.08 0.07 0.15 -0.04 3.68 3.78 2zwaA1 PRO 499 HD3 -0.56 0.17 0.18 -0.04 3.65 3.39 2zwaA1 ASP 500 H 0.04 0.06 -0.26 -0.55 8.40 7.70 2zwaA1 ASP 500 HA 0.02 0.22 0.74 -0.75 4.63 4.86 2zwaA1 ASP 500 HB2 0.03 0.03 0.15 -0.04 2.71 2.87 2zwaA1 ASP 500 HB3 0.07 0.03 0.06 -0.04 2.70 2.82 2zwaA1 GLY 501 H -0.02 0.54 -0.32 -0.55 8.43 8.09 2zwaA1 GLY 501 HA2 -0.01 0.09 0.35 -0.51 4.01 3.92 2zwaA1 GLY 501 HA3 -0.02 0.04 0.59 -0.51 4.01 4.12 2zwaA1 ASN 502 H -0.05 -0.05 -0.27 -0.55 8.53 7.62 2zwaA1 ASN 502 HA -0.06 0.07 0.75 -0.75 4.76 4.77 2zwaA1 ASN 502 HB2 -0.07 -0.07 -0.01 -0.04 2.88 2.68 2zwaA1 ASN 502 HB3 -0.08 0.17 0.07 -0.04 2.79 2.91 2zwaA1 ASN 502 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.97 2zwaA1 ASN 502 HD22 0.06 0.02 -0.06 -0.04 7.74 7.72 2zwaA1 VAL 503 H 0.01 0.54 0.31 -0.55 8.24 8.55 2zwaA1 VAL 503 HA -0.01 0.25 1.07 -0.75 4.13 4.68 2zwaA1 VAL 503 HB 0.17 -0.07 0.09 -0.04 2.12 2.26 2zwaA1 VAL 503 HG13 0.09 0.02 -0.24 -0.04 0.97 0.80 2zwaA1 VAL 503 HG23 0.07 0.00 -0.19 -0.04 0.95 0.79 2zwaA1 LEU 504 H -0.03 0.60 0.28 -0.55 8.37 8.67 2zwaA1 LEU 504 HA -0.02 0.20 0.96 -0.75 4.35 4.74 2zwaA1 LEU 504 HB2 -0.14 -0.06 -0.01 -0.04 1.64 1.39 2zwaA1 LEU 504 HB3 -0.00 -0.04 0.03 -0.04 1.64 1.59 2zwaA1 LEU 504 HG -0.05 0.05 -0.25 -0.04 1.64 1.35 2zwaA1 LEU 504 HD13 -0.11 0.05 -0.09 -0.04 0.93 0.73 2zwaA1 LEU 504 HD23 -0.07 -0.01 -0.19 -0.04 0.89 0.57 2zwaA1 ILE 505 H 0.04 0.73 0.32 -0.55 8.25 8.79 2zwaA1 ILE 505 HA 0.11 0.31 0.99 -0.75 4.18 4.83 2zwaA1 ILE 505 HB 0.09 -0.10 0.04 -0.04 1.89 1.88 2zwaA1 ILE 505 HG12 0.17 0.04 -0.21 -0.04 1.49 1.45 2zwaA1 ILE 505 HG13 0.14 -0.10 -0.67 -0.04 1.21 0.54 2zwaA1 ILE 505 HG23 0.04 0.02 -0.26 -0.04 0.93 0.69 2zwaA1 ILE 505 HD13 0.24 -0.02 -0.20 -0.04 0.88 0.86 2zwaA1 LEU 506 H 0.11 0.75 0.29 -0.55 8.37 8.97 2zwaA1 LEU 506 HA 0.05 0.20 1.10 -0.75 4.35 4.95 2zwaA1 LEU 506 HB2 0.04 -0.04 -0.11 -0.04 1.64 1.49 2zwaA1 LEU 506 HB3 0.07 -0.05 0.11 -0.04 1.64 1.73 2zwaA1 LEU 506 HG 0.10 0.04 -0.28 -0.04 1.64 1.46 2zwaA1 LEU 506 HD13 0.21 0.05 0.05 -0.04 0.93 1.20 2zwaA1 LEU 506 HD23 0.11 -0.01 -0.08 -0.04 0.89 0.86 2zwaA1 GLY 507 H 0.06 0.54 0.26 -0.55 8.43 8.74 2zwaA1 GLY 507 HA2 0.04 -0.00 0.43 -0.51 4.01 3.96 2zwaA1 GLY 507 HA3 0.05 0.08 0.42 -0.51 4.01 4.05 2zwaA1 GLY 508 H 0.00 0.58 0.17 -0.55 8.43 8.63 2zwaA1 GLY 508 HA2 -0.04 0.05 0.04 -0.51 4.01 3.56 2zwaA1 GLY 508 HA3 0.01 0.10 0.58 -0.51 4.01 4.19 2zwaA1 VAL 509 H -0.39 0.57 0.26 -0.55 8.24 8.13 2zwaA1 VAL 509 HA -0.17 0.06 0.72 -0.75 4.13 3.99 2zwaA1 VAL 509 HB -1.57 -0.05 0.22 -0.04 2.12 0.67 2zwaA1 VAL 509 HG13 -0.16 0.01 -0.04 -0.04 0.97 0.74 2zwaA1 VAL 509 HG23 -0.29 -0.00 0.05 -0.04 0.95 0.66 2zwaA1 THR 510 H -0.08 0.32 0.14 -0.55 8.28 8.11 2zwaA1 THR 510 HA -0.04 0.13 0.61 -0.75 4.39 4.34 2zwaA1 THR 510 HB -0.08 0.05 -0.41 -0.04 4.32 3.83 2zwaA1 THR 510 HG23 -0.07 0.09 -0.39 -0.04 1.22 0.81 2zwaA1 GLU 511 H 0.02 0.17 0.12 -0.55 8.60 8.36 2zwaA1 GLU 511 HA -0.03 0.18 0.82 -0.75 4.29 4.51 2zwaA1 GLU 511 HB2 0.15 -0.03 0.07 -0.04 2.09 2.24 2zwaA1 GLU 511 HB3 0.06 0.01 0.15 -0.04 1.99 2.18 2zwaA1 GLU 511 HG2 0.03 -0.04 -0.03 -0.04 2.34 2.27 2zwaA1 GLU 511 HG3 0.05 0.00 0.02 -0.04 2.34 2.37 2zwaA1 GLY 512 H -0.17 0.02 -0.21 -0.55 8.43 7.52 2zwaA1 GLY 512 HA2 -1.27 0.09 0.41 -0.51 4.01 2.72 2zwaA1 GLY 512 HA3 -0.57 0.01 0.24 -0.51 4.01 3.17 2zwaA1 PRO 513 HA -0.07 0.08 0.38 -0.51 4.44 4.32 2zwaA1 PRO 513 HB2 -0.04 0.03 -0.08 -0.04 2.28 2.14 2zwaA1 PRO 513 HB3 -0.03 -0.00 0.13 -0.04 2.02 2.07 2zwaA1 PRO 513 HG2 -0.03 -0.00 0.05 -0.04 2.03 2.01 2zwaA1 PRO 513 HG3 -0.06 0.08 0.08 -0.04 2.03 2.08 2zwaA1 PRO 513 HD2 -0.16 0.07 0.11 -0.04 3.68 3.66 2zwaA1 PRO 513 HD3 -0.39 0.12 0.16 -0.04 3.65 3.49 2zwaA1 ALA 514 H 0.00 0.16 0.16 -0.55 8.40 8.18 2zwaA1 ALA 514 HA 0.04 0.07 0.43 -0.75 4.34 4.12 2zwaA1 ALA 514 HB3 0.15 0.01 0.07 -0.04 1.41 1.60 2zwaA1 MET 515 H -0.02 0.09 -0.17 -0.55 8.47 7.81 2zwaA1 MET 515 HA -0.01 0.31 0.85 -0.75 4.52 4.92 2zwaA1 MET 515 HB2 -0.15 0.02 -0.19 -0.04 2.15 1.79 2zwaA1 MET 515 HB3 -0.16 -0.09 -0.22 -0.04 2.03 1.52 2zwaA1 MET 515 HG2 -0.08 0.02 -0.20 -0.04 2.63 2.32 2zwaA1 MET 515 HG3 -0.08 0.06 -0.02 -0.04 2.56 2.47 2zwaA1 MET 515 HE3 -0.44 -0.01 -0.11 -0.04 2.10 1.49 2zwaA1 LEU 516 H 0.01 0.78 0.35 -0.55 8.37 8.96 2zwaA1 LEU 516 HA 0.05 0.23 1.11 -0.75 4.35 4.98 2zwaA1 LEU 516 HB2 0.09 -0.02 0.00 -0.04 1.64 1.67 2zwaA1 LEU 516 HB3 0.21 -0.03 -0.05 -0.04 1.64 1.73 2zwaA1 LEU 516 HG -0.02 0.06 -0.30 -0.04 1.64 1.35 2zwaA1 LEU 516 HD13 -0.13 -0.01 -0.11 -0.04 0.93 0.64 2zwaA1 LEU 516 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.75 2zwaA1 LEU 517 H 0.10 0.63 0.35 -0.55 8.37 8.91 2zwaA1 LEU 517 HA 0.04 0.25 0.96 -0.75 4.35 4.85 2zwaA1 LEU 517 HB2 0.01 0.02 -0.08 -0.04 1.64 1.56 2zwaA1 LEU 517 HB3 0.04 -0.01 0.09 -0.04 1.64 1.73 2zwaA1 LEU 517 HG -0.01 -0.06 -0.35 -0.04 1.64 1.17 2zwaA1 LEU 517 HD13 -0.10 0.03 -0.18 -0.04 0.93 0.64 2zwaA1 LEU 517 HD23 0.12 0.00 -0.13 -0.04 0.89 0.83 2zwaA1 TYR 518 H 0.13 0.77 0.27 -0.55 8.29 8.92 2zwaA1 TYR 518 HA -0.26 0.28 1.07 -0.75 4.56 4.90 2zwaA1 TYR 518 HB2 -0.02 0.02 -0.02 -0.04 3.06 3.00 2zwaA1 TYR 518 HB3 -0.05 -0.06 0.13 -0.04 2.98 2.96 2zwaA1 TYR 518 HD2 -0.95 -0.01 -0.21 -0.04 7.15 5.94 2zwaA1 TYR 518 HE2 -0.35 -0.01 -0.25 -0.04 6.85 6.21 2zwaA1 ASN 519 H -0.46 0.75 0.21 -0.55 8.53 8.48 2zwaA1 ASN 519 HA -0.25 0.05 0.80 -0.75 4.76 4.60 2zwaA1 ASN 519 HB2 -0.15 0.12 0.02 -0.04 2.88 2.82 2zwaA1 ASN 519 HB3 -0.27 -0.02 0.16 -0.04 2.79 2.62 2zwaA1 ASN 519 HD21 -0.06 0.03 -0.02 -0.04 7.03 6.94 2zwaA1 ASN 519 HD22 -0.06 0.10 -0.03 -0.04 7.74 7.70 2zwaA1 VAL 520 H -0.25 0.21 0.13 -0.55 8.24 7.78 2zwaA1 VAL 520 HA -0.43 0.10 0.21 -0.75 4.13 3.26 2zwaA1 VAL 520 HB -0.09 -0.01 0.12 -0.04 2.12 2.10 2zwaA1 VAL 520 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.80 2zwaA1 VAL 520 HG23 0.05 0.03 0.07 -0.04 0.95 1.05 2zwaA1 THR 521 H -0.14 0.06 -0.06 -0.55 8.28 7.58 2zwaA1 THR 521 HA -0.07 0.14 0.39 -0.75 4.39 4.10 2zwaA1 THR 521 HB -0.05 0.07 0.02 -0.04 4.32 4.31 2zwaA1 THR 521 HG23 -0.05 -0.00 0.02 -0.04 1.22 1.15 2zwaA1 GLU 522 H -0.16 -0.05 -0.28 -0.55 8.60 7.56 2zwaA1 GLU 522 HA -0.08 0.14 0.44 -0.75 4.29 4.04 2zwaA1 GLU 522 HB2 -0.14 -0.05 -0.03 -0.04 2.09 1.83 2zwaA1 GLU 522 HB3 -0.08 0.05 -0.01 -0.04 1.99 1.91 2zwaA1 GLU 522 HG2 -0.08 -0.10 -0.03 -0.04 2.34 2.08 2zwaA1 GLU 522 HG3 -0.06 0.04 -0.03 -0.04 2.34 2.24 2zwaA1 GLU 523 H -0.29 0.25 -0.38 -0.55 8.60 7.64 2zwaA1 GLU 523 HA -0.21 -0.01 0.26 -0.75 4.29 3.57 2zwaA1 GLU 523 HB2 -0.03 0.17 0.05 -0.04 2.09 2.23 2zwaA1 GLU 523 HB3 0.03 -0.12 0.14 -0.04 1.99 1.99 2zwaA1 GLU 523 HG2 -0.00 0.03 -0.03 -0.04 2.34 2.29 2zwaA1 GLU 523 HG3 -0.06 0.13 -0.42 -0.04 2.34 1.95 2zwaA1 ILE 524 H -0.48 0.27 0.07 -0.55 8.25 7.56 2zwaA1 ILE 524 HA -0.01 0.18 0.84 -0.75 4.18 4.43 2zwaA1 ILE 524 HB -0.14 -0.15 -0.07 -0.04 1.89 1.49 2zwaA1 ILE 524 HG12 -0.02 0.05 -0.10 -0.04 1.49 1.39 2zwaA1 ILE 524 HG13 -0.07 0.25 -0.67 -0.04 1.21 0.68 2zwaA1 ILE 524 HG23 -0.00 -0.01 -0.26 -0.04 0.93 0.62 2zwaA1 ILE 524 HD13 -0.04 -0.02 -0.07 -0.04 0.88 0.71 2zwaA1 PHE 525 H 0.22 0.20 0.15 -0.55 8.34 8.36 2zwaA1 PHE 525 HA 0.14 0.26 1.04 -0.75 4.62 5.31 2zwaA1 PHE 525 HB2 0.08 -0.01 0.11 -0.04 3.15 3.29 2zwaA1 PHE 525 HB3 0.08 0.01 -0.04 -0.04 3.06 3.06 2zwaA1 PHE 525 HD2 0.11 0.02 -0.12 -0.04 7.28 7.24 2zwaA1 PHE 525 HE2 -0.06 0.06 -0.23 -0.04 7.38 7.10 2zwaA1 PHE 525 HZ -0.31 0.02 -0.14 -0.04 7.32 6.84 2zwaA1 LYS 526 H 0.16 0.60 0.33 -0.55 8.42 8.97 2zwaA1 LYS 526 HA 0.08 0.16 0.94 -0.75 4.32 4.75 2zwaA1 LYS 526 HB2 0.04 0.00 -0.10 -0.04 1.87 1.77 2zwaA1 LYS 526 HB3 0.05 -0.05 0.06 -0.04 1.79 1.81 2zwaA1 LYS 526 HG2 0.04 0.01 -0.37 -0.04 1.46 1.09 2zwaA1 LYS 526 HG3 0.04 0.00 0.04 -0.04 1.46 1.49 2zwaA1 LYS 526 HD2 0.02 0.24 0.04 -0.04 1.69 1.96 2zwaA1 LYS 526 HD3 0.02 -0.06 0.01 -0.04 1.68 1.61 2zwaA1 LYS 526 HE2 0.02 -0.11 -0.07 -0.04 2.99 2.78 2zwaA1 LYS 526 HE3 0.04 -0.05 -0.09 -0.04 2.99 2.84 2zwaA1 ASP 527 H 0.05 0.18 0.16 -0.55 8.40 8.25 2zwaA1 ASP 527 HA 0.02 0.16 0.84 -0.75 4.63 4.90 2zwaA1 ASP 527 HB2 0.03 -0.01 0.17 -0.04 2.71 2.86 2zwaA1 ASP 527 HB3 0.02 0.03 0.26 -0.04 2.70 2.97 2zwaA1 VAL 528 H -0.01 0.45 0.15 -0.55 8.24 8.28 2zwaA1 VAL 528 HA -0.01 0.32 0.84 -0.75 4.13 4.52 2zwaA1 VAL 528 HB -0.00 -0.08 0.05 -0.04 2.12 2.04 2zwaA1 VAL 528 HG13 0.04 0.02 -0.28 -0.04 0.97 0.71 2zwaA1 VAL 528 HG23 -0.04 -0.02 -0.36 -0.04 0.95 0.49 2zwaA1 THR 529 H -0.04 0.04 -0.09 -0.55 8.28 7.64 2zwaA1 THR 529 HA -0.22 0.01 0.38 -0.75 4.39 3.81 2zwaA1 THR 529 HB -0.02 0.01 0.10 -0.04 4.32 4.37 2zwaA1 THR 529 HG23 0.02 0.06 -0.05 -0.04 1.22 1.22 2zwaA1 PRO 530 HA -0.08 0.16 0.45 -0.51 4.44 4.46 2zwaA1 PRO 530 HB2 -0.17 -0.10 -0.06 -0.04 2.28 1.91 2zwaA1 PRO 530 HB3 -0.08 0.03 -0.01 -0.04 2.02 1.92 2zwaA1 PRO 530 HG2 -1.00 -0.03 -0.07 -0.04 2.03 0.89 2zwaA1 PRO 530 HG3 -0.35 0.11 -0.04 -0.04 2.03 1.70 2zwaA1 PRO 530 HD2 -1.42 0.03 0.14 -0.04 3.68 2.39 2zwaA1 PRO 530 HD3 -0.53 0.14 0.15 -0.04 3.65 3.37 2zwaA1 LYS 531 H 0.03 0.17 0.11 -0.55 8.42 8.18 2zwaA1 LYS 531 HA 0.07 0.15 0.51 -0.75 4.32 4.30 2zwaA1 LYS 531 HB2 0.05 -0.02 0.23 -0.04 1.87 2.09 2zwaA1 LYS 531 HB3 0.05 -0.01 0.14 -0.04 1.79 1.93 2zwaA1 LYS 531 HG2 0.03 0.07 -0.02 -0.04 1.46 1.50 2zwaA1 LYS 531 HG3 0.02 0.02 0.08 -0.04 1.46 1.54 2zwaA1 LYS 531 HD2 0.03 -0.02 0.04 -0.04 1.69 1.69 2zwaA1 LYS 531 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 2zwaA1 LYS 531 HE2 0.02 0.03 -0.02 -0.04 2.99 2.97 2zwaA1 LYS 531 HE3 0.02 0.03 -0.03 -0.04 2.99 2.96 2zwaA1 ASP 532 H 0.22 0.68 -0.15 -0.55 8.40 8.59 2zwaA1 ASP 532 HA 0.15 0.14 0.74 -0.75 4.63 4.91 2zwaA1 ASP 532 HB2 0.24 0.04 -0.26 -0.04 2.71 2.68 2zwaA1 ASP 532 HB3 0.54 -0.00 -0.07 -0.04 2.70 3.13 2zwaA1 GLU 533 H 0.12 0.20 0.09 -0.55 8.60 8.47 2zwaA1 GLU 533 HA 0.09 0.13 0.30 -0.75 4.29 4.05 2zwaA1 GLU 533 HB2 0.07 -0.01 0.07 -0.04 2.09 2.19 2zwaA1 GLU 533 HB3 0.03 0.04 0.03 -0.04 1.99 2.05 2zwaA1 GLU 533 HG2 0.05 0.03 0.00 -0.04 2.34 2.38 2zwaA1 GLU 533 HG3 0.06 0.00 0.03 -0.04 2.34 2.39 2zwaA1 PHE 534 H 0.21 0.03 -0.40 -0.55 8.34 7.63 2zwaA1 PHE 534 HA -0.08 0.06 0.41 -0.75 4.62 4.26 2zwaA1 PHE 534 HB2 -0.11 -0.03 0.02 -0.04 3.15 2.99 2zwaA1 PHE 534 HB3 -0.40 -0.00 -0.05 -0.04 3.06 2.56 2zwaA1 PHE 534 HD2 -1.04 -0.01 -0.16 -0.04 7.28 6.02 2zwaA1 PHE 534 HE2 -0.11 -0.03 -0.07 -0.04 7.38 7.14 2zwaA1 PHE 534 HZ -0.04 0.12 -0.06 -0.04 7.32 7.31 2zwaA1 PHE 535 H 0.26 0.45 -0.33 -0.55 8.34 8.16 2zwaA1 PHE 535 HA 0.02 0.20 0.52 -0.75 4.62 4.61 2zwaA1 PHE 535 HB2 0.09 0.20 0.08 -0.04 3.15 3.48 2zwaA1 PHE 535 HB3 0.07 -0.08 0.14 -0.04 3.06 3.14 2zwaA1 PHE 535 HD2 0.15 0.04 -0.05 -0.04 7.28 7.38 2zwaA1 PHE 535 HE2 0.11 -0.02 -0.10 -0.04 7.38 7.33 2zwaA1 PHE 535 HZ -0.01 -0.01 -0.13 -0.04 7.32 7.14 2zwaA1 GLN 536 H -0.01 0.41 -0.49 -0.55 8.47 7.83 2zwaA1 GLN 536 HA 0.04 0.08 0.56 -0.75 4.36 4.29 2zwaA1 GLN 536 HB2 -0.04 0.13 0.10 -0.04 2.15 2.30 2zwaA1 GLN 536 HB3 -0.03 -0.04 0.03 -0.04 2.02 1.94 2zwaA1 GLN 536 HG2 0.02 -0.01 0.03 -0.04 2.40 2.40 2zwaA1 GLN 536 HG3 0.05 -0.03 -0.04 -0.04 2.39 2.32 2zwaA1 GLN 536 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 2zwaA1 GLN 536 HE22 0.03 0.00 -0.04 -0.04 7.69 7.64 2zwaA1 ASN 537 H -0.07 0.26 -0.17 -0.55 8.53 8.01 2zwaA1 ASN 537 HA 0.02 0.16 0.88 -0.75 4.76 5.06 2zwaA1 ASN 537 HB2 -0.16 0.03 0.03 -0.04 2.88 2.74 2zwaA1 ASN 537 HB3 0.08 -0.04 0.01 -0.04 2.79 2.80 2zwaA1 ASN 537 HD21 -0.20 0.00 -0.09 -0.04 7.03 6.70 2zwaA1 ASN 537 HD22 -0.37 0.04 -0.05 -0.04 7.74 7.32 2zwaA1 SER 538 H 0.06 0.13 0.13 -0.55 8.46 8.23 2zwaA1 SER 538 HA 0.07 0.02 0.43 -0.75 4.49 4.26 2zwaA1 SER 538 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 2zwaA1 SER 538 HB3 0.02 -0.06 0.13 -0.04 3.93 3.98 2zwaA1 LEU 539 H 0.04 0.11 0.27 -0.55 8.37 8.25 2zwaA1 LEU 539 HA -0.31 0.27 0.77 -0.75 4.35 4.32 2zwaA1 LEU 539 HB2 -0.04 0.06 0.08 -0.04 1.64 1.70 2zwaA1 LEU 539 HB3 0.04 -0.07 0.13 -0.04 1.64 1.70 2zwaA1 LEU 539 HG -0.08 -0.08 -0.11 -0.04 1.64 1.33 2zwaA1 LEU 539 HD13 -0.48 0.08 -0.10 -0.04 0.93 0.38 2zwaA1 LEU 539 HD23 0.22 0.05 -0.04 -0.04 0.89 1.08 2zwaA1 VAL 540 H -0.13 0.87 0.33 -0.55 8.24 8.76 2zwaA1 VAL 540 HA -0.03 0.13 0.78 -0.75 4.13 4.26 2zwaA1 VAL 540 HB 0.20 -0.10 0.02 -0.04 2.12 2.19 2zwaA1 VAL 540 HG13 0.08 -0.01 -0.07 -0.04 0.97 0.93 2zwaA1 VAL 540 HG23 0.02 0.04 -0.36 -0.04 0.95 0.61 2zwaA1 SER 541 H -0.08 0.76 0.39 -0.55 8.46 8.99 2zwaA1 SER 541 HA -0.14 0.18 0.40 -0.75 4.49 4.18 2zwaA1 SER 541 HB2 -0.97 0.01 0.05 -0.04 3.95 3.00 2zwaA1 SER 541 HB3 -0.43 -0.11 0.36 -0.04 3.93 3.70 2zwaA1 ALA 542 H -0.05 0.12 -0.15 -0.55 8.40 7.78 2zwaA1 ALA 542 HA -0.02 0.15 0.76 -0.75 4.34 4.49 2zwaA1 ALA 542 HB3 0.02 0.00 -0.13 -0.04 1.41 1.26 2zwaA1 GLY 543 H -0.00 0.51 0.20 -0.55 8.43 8.58 2zwaA1 GLY 543 HA2 -0.03 0.11 0.66 -0.51 4.01 4.24 2zwaA1 GLY 543 HA3 -0.02 -0.03 0.21 -0.51 4.01 3.66 2zwaA1 LEU 544 H 0.01 0.23 0.22 -0.55 8.37 8.28 2zwaA1 LEU 544 HA 0.11 0.35 0.82 -0.75 4.35 4.87 2zwaA1 LEU 544 HB2 0.09 0.06 -0.17 -0.04 1.64 1.58 2zwaA1 LEU 544 HB3 0.06 -0.02 -0.02 -0.04 1.64 1.62 2zwaA1 LEU 544 HG 0.17 -0.02 -0.49 -0.04 1.64 1.25 2zwaA1 LEU 544 HD13 0.27 0.03 -0.12 -0.04 0.93 1.07 2zwaA1 LEU 544 HD23 0.09 -0.03 -0.38 -0.04 0.89 0.53 2zwaA1 GLU 545 H 0.16 0.52 0.31 -0.55 8.60 9.04 2zwaA1 GLU 545 HA 0.16 0.14 0.64 -0.75 4.29 4.48 2zwaA1 GLU 545 HB2 0.06 0.26 0.04 -0.04 2.09 2.40 2zwaA1 GLU 545 HB3 -0.03 -0.08 -0.14 -0.04 1.99 1.70 2zwaA1 GLU 545 HG2 0.25 -0.16 -0.09 -0.04 2.34 2.30 2zwaA1 GLU 545 HG3 0.46 0.06 -0.23 -0.04 2.34 2.59 2zwaA1 PHE 546 H 0.27 0.27 0.24 -0.55 8.34 8.57 2zwaA1 PHE 546 HA 0.01 0.15 0.98 -0.75 4.62 5.00 2zwaA1 PHE 546 HB2 0.09 -0.02 -0.14 -0.04 3.15 3.04 2zwaA1 PHE 546 HB3 0.02 0.13 0.06 -0.04 3.06 3.23 2zwaA1 PHE 546 HD2 -0.10 -0.02 -0.29 -0.04 7.28 6.83 2zwaA1 PHE 546 HE2 -0.02 -0.02 -0.18 -0.04 7.38 7.12 2zwaA1 PHE 546 HZ 0.07 0.03 -0.13 -0.04 7.32 7.25 2zwaA1 ASP 547 H -0.99 0.90 0.34 -0.55 8.40 8.11 2zwaA1 ASP 547 HA -0.32 0.25 1.03 -0.75 4.63 4.84 2zwaA1 ASP 547 HB2 -1.90 0.05 0.01 -0.04 2.71 0.82 2zwaA1 ASP 547 HB3 -0.96 0.12 0.21 -0.04 2.70 2.03 2zwaA1 PRO 548 HA 0.20 0.08 0.48 -0.51 4.44 4.69 2zwaA1 PRO 548 HB2 0.02 0.05 0.03 -0.04 2.28 2.34 2zwaA1 PRO 548 HB3 0.09 0.03 0.12 -0.04 2.02 2.22 2zwaA1 PRO 548 HG2 0.04 0.08 0.10 -0.04 2.03 2.20 2zwaA1 PRO 548 HG3 0.13 0.07 0.04 -0.04 2.03 2.23 2zwaA1 PRO 548 HD2 -0.07 0.05 0.26 -0.04 3.68 3.88 2zwaA1 PRO 548 HD3 0.01 0.39 0.31 -0.04 3.65 4.32 2zwaA1 VAL 549 H -0.12 0.09 -0.13 -0.55 8.24 7.54 2zwaA1 VAL 549 HA -0.04 0.13 0.39 -0.75 4.13 3.85 2zwaA1 VAL 549 HB -0.12 -0.09 0.13 -0.04 2.12 1.99 2zwaA1 VAL 549 HG13 -0.05 0.02 -0.11 -0.04 0.97 0.79 2zwaA1 VAL 549 HG23 -0.04 0.01 0.05 -0.04 0.95 0.93 2zwaA1 SER 550 H -0.22 0.04 -0.05 -0.55 8.46 7.68 2zwaA1 SER 550 HA -0.09 0.17 0.66 -0.75 4.49 4.47 2zwaA1 SER 550 HB2 -0.11 0.03 0.10 -0.04 3.95 3.92 2zwaA1 SER 550 HB3 -0.13 -0.06 0.06 -0.04 3.93 3.77 2zwaA1 LYS 551 H -0.18 0.06 -0.61 -0.55 8.42 7.13 2zwaA1 LYS 551 HA -0.07 0.01 0.37 -0.75 4.32 3.87 2zwaA1 LYS 551 HB2 -0.02 0.11 0.04 -0.04 1.87 1.96 2zwaA1 LYS 551 HB3 0.08 -0.09 0.18 -0.04 1.79 1.92 2zwaA1 LYS 551 HG2 0.03 0.24 0.03 -0.04 1.46 1.72 2zwaA1 LYS 551 HG3 -0.03 0.07 -0.36 -0.04 1.46 1.10 2zwaA1 LYS 551 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2zwaA1 LYS 551 HD3 0.05 -0.08 0.05 -0.04 1.68 1.66 2zwaA1 LYS 551 HE2 0.02 0.06 0.07 -0.04 2.99 3.10 2zwaA1 LYS 551 HE3 0.00 0.03 0.04 -0.04 2.99 3.02 2zwaA1 GLN 552 H -0.79 0.35 0.16 -0.55 8.47 7.65 2zwaA1 GLN 552 HA -0.37 0.22 0.92 -0.75 4.36 4.37 2zwaA1 GLN 552 HB2 -0.29 -0.13 -0.12 -0.04 2.15 1.56 2zwaA1 GLN 552 HB3 -0.25 0.02 0.03 -0.04 2.02 1.79 2zwaA1 GLN 552 HG2 -0.11 0.03 -0.01 -0.04 2.40 2.27 2zwaA1 GLN 552 HG3 -0.14 0.28 -0.39 -0.04 2.39 2.09 2zwaA1 GLN 552 HE21 -0.03 -0.04 -0.06 -0.04 6.97 6.80 2zwaA1 GLN 552 HE22 -0.04 0.03 -0.05 -0.04 7.69 7.59 2zwaA1 GLY 553 H -0.85 0.69 0.42 -0.55 8.43 8.13 2zwaA1 GLY 553 HA2 -0.29 0.07 0.92 -0.51 4.01 4.20 2zwaA1 GLY 553 HA3 -0.70 0.04 0.48 -0.51 4.01 3.33 2zwaA1 ILE 554 H 0.09 0.55 0.34 -0.55 8.25 8.67 2zwaA1 ILE 554 HA 0.09 0.43 1.13 -0.75 4.18 5.08 2zwaA1 ILE 554 HB -0.13 -0.08 -0.06 -0.04 1.89 1.58 2zwaA1 ILE 554 HG12 -0.05 0.06 -0.18 -0.04 1.49 1.27 2zwaA1 ILE 554 HG13 -0.02 -0.10 -0.64 -0.04 1.21 0.42 2zwaA1 ILE 554 HG23 -0.12 -0.02 -0.33 -0.04 0.93 0.42 2zwaA1 ILE 554 HD13 -0.20 -0.01 -0.19 -0.04 0.88 0.43 2zwaA1 ILE 555 H 0.15 0.56 0.33 -0.55 8.25 8.74 2zwaA1 ILE 555 HA 0.11 0.35 0.87 -0.75 4.18 4.75 2zwaA1 ILE 555 HB 0.05 -0.11 0.16 -0.04 1.89 1.95 2zwaA1 ILE 555 HG12 0.13 0.05 -0.03 -0.04 1.49 1.60 2zwaA1 ILE 555 HG13 0.28 -0.07 -0.25 -0.04 1.21 1.13 2zwaA1 ILE 555 HG23 0.12 0.03 -0.13 -0.04 0.93 0.91 2zwaA1 ILE 555 HD13 0.15 -0.01 -0.10 -0.04 0.88 0.87 2zwaA1 LEU 556 H 0.01 0.65 0.14 -0.55 8.37 8.62 2zwaA1 LEU 556 HA -0.09 0.23 1.13 -0.75 4.35 4.86 2zwaA1 LEU 556 HB2 -0.13 -0.08 -0.24 -0.04 1.64 1.15 2zwaA1 LEU 556 HB3 -0.05 -0.11 0.04 -0.04 1.64 1.47 2zwaA1 LEU 556 HG -0.17 -0.05 -0.16 -0.04 1.64 1.22 2zwaA1 LEU 556 HD13 0.02 0.05 -0.24 -0.04 0.93 0.72 2zwaA1 LEU 556 HD23 -0.54 0.01 -0.06 -0.04 0.89 0.25 2zwaA1 GLY 557 H 0.06 0.48 0.24 -0.55 8.43 8.67 2zwaA1 GLY 557 HA2 0.15 0.20 0.46 -0.51 4.01 4.31 2zwaA1 GLY 557 HA3 0.11 0.05 0.66 -0.51 4.01 4.33 2zwaA1 GLY 558 H 0.11 0.65 0.41 -0.55 8.43 9.06 2zwaA1 GLY 558 HA2 -0.00 0.14 0.28 -0.51 4.01 3.92 2zwaA1 GLY 558 HA3 -0.05 0.09 0.77 -0.51 4.01 4.31 2zwaA1 GLY 559 H 0.15 0.63 0.36 -0.55 8.43 9.02 2zwaA1 GLY 559 HA2 0.05 0.18 1.04 -0.51 4.01 4.76 2zwaA1 GLY 559 HA3 0.28 -0.02 0.42 -0.51 4.01 4.19 2zwaA1 PHE 560 H 0.22 0.41 0.29 -0.55 8.34 8.71 2zwaA1 PHE 560 HA 0.05 0.45 0.98 -0.75 4.62 5.35 2zwaA1 PHE 560 HB2 0.05 -0.12 0.11 -0.04 3.15 3.16 2zwaA1 PHE 560 HB3 0.01 -0.05 0.16 -0.04 3.06 3.14 2zwaA1 PHE 560 HD2 -0.01 0.03 -0.23 -0.04 7.28 7.04 2zwaA1 PHE 560 HE2 -0.19 0.07 -0.17 -0.04 7.38 7.04 2zwaA1 PHE 560 HZ -0.38 -0.02 -0.08 -0.04 7.32 6.81 2zwaA1 MET 561 H 0.20 0.26 0.17 -0.55 8.47 8.56 2zwaA1 MET 561 HA 0.10 0.10 0.34 -0.75 4.52 4.31 2zwaA1 MET 561 HB2 0.07 0.01 0.16 -0.04 2.15 2.35 2zwaA1 MET 561 HB3 0.05 0.05 0.16 -0.04 2.03 2.25 2zwaA1 MET 561 HG2 0.01 -0.03 0.05 -0.04 2.63 2.62 2zwaA1 MET 561 HG3 0.05 0.05 -0.00 -0.04 2.56 2.62 2zwaA1 MET 561 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 2zwaA1 ASP 562 H 0.17 -0.02 -0.50 -0.55 8.40 7.50 2zwaA1 ASP 562 HA 0.06 0.23 0.63 -0.75 4.63 4.80 2zwaA1 ASP 562 HB2 0.03 0.09 0.09 -0.04 2.71 2.88 2zwaA1 ASP 562 HB3 0.04 0.02 0.04 -0.04 2.70 2.76 2zwaA1 GLN 563 H 0.17 0.43 -0.26 -0.55 8.47 8.27 2zwaA1 GLN 563 HA 0.16 0.01 0.25 -0.75 4.36 4.02 2zwaA1 GLN 563 HB2 0.26 0.20 -0.09 -0.04 2.15 2.48 2zwaA1 GLN 563 HB3 0.15 -0.11 0.14 -0.04 2.02 2.17 2zwaA1 GLN 563 HG2 0.15 -0.08 -0.02 -0.04 2.40 2.40 2zwaA1 GLN 563 HG3 0.14 0.14 -0.24 -0.04 2.39 2.39 2zwaA1 GLN 563 HE21 0.16 0.06 0.04 -0.04 6.97 7.19 2zwaA1 GLN 563 HE22 0.13 0.03 0.01 -0.04 7.69 7.81 2zwaA1 THR 564 H 0.28 -0.18 -0.35 -0.55 8.28 7.48 2zwaA1 THR 564 HA 0.68 0.19 0.79 -0.75 4.39 5.29 2zwaA1 THR 564 HB 0.15 -0.14 -0.05 -0.04 4.32 4.24 2zwaA1 THR 564 HG23 0.11 0.01 -0.11 -0.04 1.22 1.19 2zwaA1 THR 565 H 0.26 -0.07 0.07 -0.55 8.28 8.00 2zwaA1 THR 565 HA 0.26 0.16 0.48 -0.75 4.39 4.54 2zwaA1 THR 565 HB 0.38 -0.11 0.06 -0.04 4.32 4.61 2zwaA1 THR 565 HG23 0.20 0.03 -0.14 -0.04 1.22 1.26 2zwaA1 VAL 566 H 0.25 0.26 0.16 -0.55 8.24 8.36 2zwaA1 VAL 566 HA 0.19 0.18 0.88 -0.75 4.13 4.62 2zwaA1 VAL 566 HB 0.17 -0.05 0.02 -0.04 2.12 2.23 2zwaA1 VAL 566 HG13 0.20 0.07 -0.39 -0.04 0.97 0.81 2zwaA1 VAL 566 HG23 0.23 -0.01 -0.28 -0.04 0.95 0.85 2zwaA1 SER 567 H 0.10 0.71 0.14 -0.55 8.46 8.86 2zwaA1 SER 567 HA 0.32 -0.02 0.52 -0.75 4.49 4.56 2zwaA1 SER 567 HB2 0.35 0.01 0.02 -0.04 3.95 4.29 2zwaA1 SER 567 HB3 0.17 0.22 -0.06 -0.04 3.93 4.22 2zwaA1 ASP 568 H 0.22 0.12 0.11 -0.55 8.40 8.30 2zwaA1 ASP 568 HA 0.23 0.25 0.60 -0.75 4.63 4.96 2zwaA1 ASP 568 HB2 0.13 0.06 0.07 -0.04 2.71 2.93 2zwaA1 ASP 568 HB3 0.14 0.05 -0.02 -0.04 2.70 2.84 2zwaA1 LYS 569 H 0.22 0.11 -0.25 -0.55 8.42 7.95 2zwaA1 LYS 569 HA 0.24 0.38 1.06 -0.75 4.32 5.24 2zwaA1 LYS 569 HB2 0.02 -0.01 -0.03 -0.04 1.87 1.82 2zwaA1 LYS 569 HB3 -0.00 0.06 -0.07 -0.04 1.79 1.73 2zwaA1 LYS 569 HG2 0.22 -0.15 -0.08 -0.04 1.46 1.41 2zwaA1 LYS 569 HG3 0.13 0.00 -0.08 -0.04 1.46 1.47 2zwaA1 LYS 569 HD2 0.11 0.08 -0.26 -0.04 1.69 1.58 2zwaA1 LYS 569 HD3 0.16 0.01 -0.38 -0.04 1.68 1.42 2zwaA1 LYS 569 HE2 0.11 -0.00 -0.11 -0.04 2.99 2.95 2zwaA1 LYS 569 HE3 0.09 0.02 -0.13 -0.04 2.99 2.94 2zwaA1 ALA 570 H 0.13 0.68 0.34 -0.55 8.40 9.00 2zwaA1 ALA 570 HA -0.17 0.37 0.92 -0.75 4.34 4.70 2zwaA1 ALA 570 HB3 -0.49 -0.03 0.04 -0.04 1.41 0.89 2zwaA1 ILE 571 H -0.07 0.74 0.27 -0.55 8.25 8.65 2zwaA1 ILE 571 HA -0.04 0.21 1.10 -0.75 4.18 4.69 2zwaA1 ILE 571 HB -0.08 -0.03 0.15 -0.04 1.89 1.88 2zwaA1 ILE 571 HG12 -0.36 -0.00 -0.08 -0.04 1.49 1.00 2zwaA1 ILE 571 HG13 -0.34 -0.02 -0.31 -0.04 1.21 0.50 2zwaA1 ILE 571 HG23 0.02 -0.00 -0.15 -0.04 0.93 0.76 2zwaA1 ILE 571 HD13 -1.67 -0.00 -0.09 -0.04 0.88 -0.92 2zwaA1 ILE 572 H 0.04 0.68 0.38 -0.55 8.25 8.80 2zwaA1 ILE 572 HA 0.03 0.32 1.01 -0.75 4.18 4.78 2zwaA1 ILE 572 HB 0.03 -0.07 0.19 -0.04 1.89 1.99 2zwaA1 ILE 572 HG12 -0.01 0.02 -0.08 -0.04 1.49 1.39 2zwaA1 ILE 572 HG13 -0.03 0.02 -0.10 -0.04 1.21 1.07 2zwaA1 ILE 572 HG23 -0.04 0.01 -0.06 -0.04 0.93 0.80 2zwaA1 ILE 572 HD13 -0.01 -0.05 -0.27 -0.04 0.88 0.51 2zwaA1 PHE 573 H -0.20 0.61 0.40 -0.55 8.34 8.61 2zwaA1 PHE 573 HA 0.08 0.09 1.12 -0.75 4.62 5.15 2zwaA1 PHE 573 HB2 0.11 0.12 0.02 -0.04 3.15 3.37 2zwaA1 PHE 573 HB3 0.12 -0.05 -0.24 -0.04 3.06 2.84 2zwaA1 PHE 573 HD2 0.15 0.10 -0.33 -0.04 7.28 7.16 2zwaA1 PHE 573 HE2 0.17 0.02 -0.35 -0.04 7.38 7.17 2zwaA1 PHE 573 HZ 0.23 0.01 -0.21 -0.04 7.32 7.31 2zwaA1 LYS 574 H 0.28 0.57 0.38 -0.55 8.42 9.09 2zwaA1 LYS 574 HA 0.16 0.15 0.96 -0.75 4.32 4.83 2zwaA1 LYS 574 HB2 0.12 0.02 0.14 -0.04 1.87 2.11 2zwaA1 LYS 574 HB3 0.04 0.11 0.10 -0.04 1.79 2.00 2zwaA1 LYS 574 HG2 0.11 -0.01 -0.00 -0.04 1.46 1.52 2zwaA1 LYS 574 HG3 0.11 -0.03 -0.09 -0.04 1.46 1.41 2zwaA1 LYS 574 HD2 0.05 0.04 -0.02 -0.04 1.69 1.72 2zwaA1 LYS 574 HD3 0.04 0.01 -0.04 -0.04 1.68 1.65 2zwaA1 LYS 574 HE2 0.05 0.00 -0.09 -0.04 2.99 2.91 2zwaA1 LYS 574 HE3 0.05 -0.03 -0.07 -0.04 2.99 2.90 2zwaA1 TYR 575 H 0.39 0.26 0.12 -0.55 8.29 8.51 2zwaA1 TYR 575 HA 0.14 0.40 0.94 -0.75 4.56 5.29 2zwaA1 TYR 575 HB2 0.11 0.01 -0.16 -0.04 3.06 2.98 2zwaA1 TYR 575 HB3 0.03 -0.03 0.08 -0.04 2.98 3.02 2zwaA1 TYR 575 HD2 -0.08 0.05 -0.15 -0.04 7.15 6.93 2zwaA1 TYR 575 HE2 -0.06 -0.03 -0.13 -0.04 6.85 6.60 2zwaA1 ASP 576 H -0.09 0.80 0.26 -0.55 8.40 8.83 2zwaA1 ASP 576 HA -0.23 0.16 1.03 -0.75 4.63 4.84 2zwaA1 ASP 576 HB2 -0.05 0.08 0.03 -0.04 2.71 2.73 2zwaA1 ASP 576 HB3 -0.08 0.07 0.22 -0.04 2.70 2.87 2zwaA1 ALA 577 H -0.54 0.24 0.02 -0.55 8.40 7.58 2zwaA1 ALA 577 HA -0.60 0.09 0.25 -0.75 4.34 3.32 2zwaA1 ALA 577 HB3 -0.17 0.00 0.04 -0.04 1.41 1.25 2zwaA1 GLU 578 H -0.16 0.01 -0.44 -0.55 8.60 7.46 2zwaA1 GLU 578 HA -0.06 0.16 0.49 -0.75 4.29 4.12 2zwaA1 GLU 578 HB2 -0.06 -0.00 -0.03 -0.04 2.09 1.95 2zwaA1 GLU 578 HB3 -0.04 0.01 0.08 -0.04 1.99 2.00 2zwaA1 GLU 578 HG2 -0.07 -0.07 -0.05 -0.04 2.34 2.11 2zwaA1 GLU 578 HG3 -0.04 0.03 -0.02 -0.04 2.34 2.27 2zwaA1 ASN 579 H -0.11 0.48 -0.31 -0.55 8.53 8.04 2zwaA1 ASN 579 HA -0.03 0.10 0.89 -0.75 4.76 4.96 2zwaA1 ASN 579 HB2 -0.04 -0.02 -0.01 -0.04 2.88 2.78 2zwaA1 ASN 579 HB3 -0.04 0.10 -0.05 -0.04 2.79 2.76 2zwaA1 ASN 579 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 2zwaA1 ASN 579 HD22 -0.01 0.03 -0.03 -0.04 7.74 7.69 2zwaA1 ALA 580 H -0.02 0.16 0.08 -0.55 8.40 8.08 2zwaA1 ALA 580 HA -0.01 0.15 0.22 -0.75 4.34 3.95 2zwaA1 ALA 580 HB3 -0.01 0.01 0.04 -0.04 1.41 1.40 2zwaA1 THR 581 H -0.00 -0.07 -0.16 -0.55 8.28 7.49 2zwaA1 THR 581 HA 0.01 0.26 0.86 -0.75 4.39 4.76 2zwaA1 THR 581 HB 0.01 0.05 -0.03 -0.04 4.32 4.31 2zwaA1 THR 581 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.11 2zwaA1 GLU 582 H 0.00 -0.06 -0.21 -0.55 8.60 7.79 2zwaA1 GLU 582 HA 0.01 0.29 0.85 -0.75 4.29 4.69 2zwaA1 GLU 582 HB2 0.01 0.01 -0.15 -0.04 2.09 1.91 2zwaA1 GLU 582 HB3 0.01 -0.06 0.10 -0.04 1.99 1.99 2zwaA1 GLU 582 HG2 0.02 0.04 -0.07 -0.04 2.34 2.30 2zwaA1 GLU 582 HG3 0.01 0.07 0.02 -0.04 2.34 2.40 2zwaA1 PRO 583 HA -0.01 0.04 0.46 -0.51 4.44 4.41 2zwaA1 PRO 583 HB2 0.22 -0.14 -0.13 -0.04 2.28 2.19 2zwaA1 PRO 583 HB3 0.00 0.30 0.03 -0.04 2.02 2.32 2zwaA1 PRO 583 HG2 0.12 -0.02 -0.07 -0.04 2.03 2.01 2zwaA1 PRO 583 HG3 0.09 0.05 -0.12 -0.04 2.03 2.02 2zwaA1 PRO 583 HD2 0.03 0.19 -0.05 -0.04 3.68 3.80 2zwaA1 PRO 583 HD3 0.03 0.11 -0.61 -0.04 3.65 3.13 2zwaA1 ILE 584 H 0.05 0.20 -0.20 -0.55 8.25 7.76 2zwaA1 ILE 584 HA 0.21 0.36 1.07 -0.75 4.18 5.08 2zwaA1 ILE 584 HB -0.07 0.14 0.05 -0.04 1.89 1.97 2zwaA1 ILE 584 HG12 0.12 -0.10 -0.22 -0.04 1.49 1.24 2zwaA1 ILE 584 HG13 -0.06 0.01 -0.14 -0.04 1.21 0.97 2zwaA1 ILE 584 HG23 -0.08 -0.02 -0.20 -0.04 0.93 0.59 2zwaA1 ILE 584 HD13 0.21 0.01 -0.20 -0.04 0.88 0.86 2zwaA1 THR 585 H 0.19 0.50 0.30 -0.55 8.28 8.72 2zwaA1 THR 585 HA 0.08 0.13 0.85 -0.75 4.39 4.69 2zwaA1 THR 585 HB 0.08 0.06 -0.00 -0.04 4.32 4.41 2zwaA1 THR 585 HG23 0.05 0.01 -0.22 -0.04 1.22 1.03 2zwaA1 VAL 586 H 0.12 0.14 0.10 -0.55 8.24 8.06 2zwaA1 VAL 586 HA 0.21 0.16 0.77 -0.75 4.13 4.52 2zwaA1 VAL 586 HB 0.14 -0.01 0.08 -0.04 2.12 2.29 2zwaA1 VAL 586 HG13 0.09 0.01 -0.17 -0.04 0.97 0.86 2zwaA1 VAL 586 HG23 0.29 -0.01 -0.10 -0.04 0.95 1.09 2zwaA1 ILE 587 H 0.12 0.69 0.41 -0.55 8.25 8.93 2zwaA1 ILE 587 HA 0.06 0.13 0.75 -0.75 4.18 4.36 2zwaA1 ILE 587 HB 0.05 0.02 -0.00 -0.04 1.89 1.91 2zwaA1 ILE 587 HG12 0.05 0.00 -0.09 -0.04 1.49 1.41 2zwaA1 ILE 587 HG13 0.09 -0.05 -0.13 -0.04 1.21 1.08 2zwaA1 ILE 587 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.80 2zwaA1 ILE 587 HD13 0.00 0.00 -0.14 -0.04 0.88 0.70 2zwaA1 LYS 588 H 0.07 0.33 0.23 -0.55 8.42 8.49 2zwaA1 LYS 588 HA 0.04 0.11 0.74 -0.75 4.32 4.46 2zwaA1 LYS 588 HB2 0.03 0.07 -0.45 -0.04 1.87 1.48 2zwaA1 LYS 588 HB3 0.03 -0.08 -0.05 -0.04 1.79 1.65 2zwaA1 LYS 588 HG2 0.04 -0.01 -0.20 -0.04 1.46 1.25 2zwaA1 LYS 588 HG3 0.04 0.01 0.07 -0.04 1.46 1.53 2zwaA1 LYS 588 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 2zwaA1 LYS 588 HD3 0.03 -0.00 -0.05 -0.04 1.68 1.61 2zwaA1 LYS 588 HE2 0.02 -0.10 -0.07 -0.04 2.99 2.80 2zwaA1 LYS 588 HE3 0.03 -0.04 -0.07 -0.04 2.99 2.87 2zwaA1 LYS 589 H 0.04 0.24 0.18 -0.55 8.42 8.32 2zwaA1 LYS 589 HA 0.00 0.28 1.00 -0.75 4.32 4.85 2zwaA1 LYS 589 HB2 0.03 -0.02 0.10 -0.04 1.87 1.94 2zwaA1 LYS 589 HB3 0.00 0.04 -0.01 -0.04 1.79 1.78 2zwaA1 LYS 589 HG2 -0.09 0.05 -0.02 -0.04 1.46 1.36 2zwaA1 LYS 589 HG3 0.01 -0.07 -0.27 -0.04 1.46 1.09 2zwaA1 LYS 589 HD2 0.03 0.01 -0.05 -0.04 1.69 1.64 2zwaA1 LYS 589 HD3 -0.06 0.01 -0.06 -0.04 1.68 1.53 2zwaA1 LYS 589 HE2 -0.08 -0.01 -0.07 -0.04 2.99 2.79 2zwaA1 LYS 589 HE3 0.04 0.02 -0.09 -0.04 2.99 2.91 2zwaA1 LEU 590 H 0.06 0.79 0.36 -0.55 8.37 9.03 2zwaA1 LEU 590 HA 0.12 0.18 0.96 -0.75 4.35 4.86 2zwaA1 LEU 590 HB2 0.20 -0.07 0.10 -0.04 1.64 1.83 2zwaA1 LEU 590 HB3 0.29 0.04 0.01 -0.04 1.64 1.94 2zwaA1 LEU 590 HG 0.06 -0.06 -0.18 -0.04 1.64 1.42 2zwaA1 LEU 590 HD13 0.07 0.03 -0.07 -0.04 0.93 0.91 2zwaA1 LEU 590 HD23 0.08 0.06 -0.08 -0.04 0.89 0.91 2zwaA1 GLN 591 H 0.14 0.23 0.17 -0.55 8.47 8.47 2zwaA1 GLN 591 HA 0.24 0.34 1.06 -0.75 4.36 5.24 2zwaA1 GLN 591 HB2 0.10 -0.02 -0.15 -0.04 2.15 2.04 2zwaA1 GLN 591 HB3 0.07 -0.01 0.08 -0.04 2.02 2.12 2zwaA1 GLN 591 HG2 0.03 -0.02 -0.24 -0.04 2.40 2.13 2zwaA1 GLN 591 HG3 0.10 0.05 -0.07 -0.04 2.39 2.43 2zwaA1 GLN 591 HE21 0.05 -0.00 -0.06 -0.04 6.97 6.92 2zwaA1 GLN 591 HE22 0.06 -0.00 -0.08 -0.04 7.69 7.63 2zwaA1 HIS 592 H 0.09 0.67 0.25 -0.55 8.41 8.88 2zwaA1 HIS 592 HA -0.19 0.17 0.54 -0.75 4.63 4.39 2zwaA1 HIS 592 HB2 -0.76 0.13 -0.29 -0.04 3.26 2.30 2zwaA1 HIS 592 HB3 -1.83 -0.08 -0.13 -0.04 3.20 1.12 2zwaA1 HIS 592 HD2 -0.20 0.09 0.03 -0.04 6.97 6.84 2zwaA1 HIS 592 HE1 -0.08 0.03 -0.06 -0.04 7.75 7.60 2zwaA1 PRO 593 HA 0.00 0.10 0.49 -0.51 4.44 4.52 2zwaA1 PRO 593 HB2 -0.08 0.04 -0.04 -0.04 2.28 2.17 2zwaA1 PRO 593 HB3 -0.06 0.04 0.06 -0.04 2.02 2.02 2zwaA1 PRO 593 HG2 -0.26 0.08 0.05 -0.04 2.03 1.86 2zwaA1 PRO 593 HG3 -0.16 0.06 0.05 -0.04 2.03 1.94 2zwaA1 PRO 593 HD2 -1.38 0.12 0.18 -0.04 3.68 2.56 2zwaA1 PRO 593 HD3 -0.43 0.17 0.13 -0.04 3.65 3.48 2zwaA1 LEU 594 H 0.60 0.11 -0.31 -0.55 8.37 8.23 2zwaA1 LEU 594 HA 0.33 0.16 0.42 -0.75 4.35 4.51 2zwaA1 LEU 594 HB2 -0.02 -0.02 -0.12 -0.04 1.64 1.45 2zwaA1 LEU 594 HB3 0.15 0.09 -0.01 -0.04 1.64 1.83 2zwaA1 LEU 594 HG 0.29 -0.07 -0.08 -0.04 1.64 1.74 2zwaA1 LEU 594 HD13 0.05 0.01 -0.10 -0.04 0.93 0.85 2zwaA1 LEU 594 HD23 0.23 0.03 -0.15 -0.04 0.89 0.96 2zwaA1 PHE 595 H 0.13 0.35 -0.59 -0.55 8.34 7.69 2zwaA1 PHE 595 HA 0.09 0.16 0.63 -0.75 4.62 4.74 2zwaA1 PHE 595 HB2 0.13 0.25 -0.16 -0.04 3.15 3.32 2zwaA1 PHE 595 HB3 0.08 -0.05 -0.26 -0.04 3.06 2.80 2zwaA1 PHE 595 HD2 0.05 0.11 -0.34 -0.04 7.28 7.07 2zwaA1 PHE 595 HE2 -0.03 -0.02 -0.29 -0.04 7.38 7.00 2zwaA1 PHE 595 HZ -0.05 0.02 -0.22 -0.04 7.32 7.03 2zwaA1 GLN 596 H 0.25 0.33 -0.40 -0.55 8.47 8.12 2zwaA1 GLN 596 HA 0.21 0.45 0.54 -0.75 4.36 4.81 2zwaA1 GLN 596 HB2 0.14 -0.07 0.09 -0.04 2.15 2.27 2zwaA1 GLN 596 HB3 0.13 0.01 0.23 -0.04 2.02 2.34 2zwaA1 GLN 596 HG2 0.13 -0.08 -0.09 -0.04 2.40 2.33 2zwaA1 GLN 596 HG3 0.16 0.16 -0.41 -0.04 2.39 2.26 2zwaA1 GLN 596 HE21 0.11 -0.06 0.02 -0.04 6.97 7.00 2zwaA1 GLN 596 HE22 0.15 0.42 0.07 -0.04 7.69 8.29 2zwaA1 ARG 597 H 0.22 0.47 0.13 -0.55 8.46 8.73 2zwaA1 ARG 597 HA 0.31 0.34 1.03 -0.75 4.34 5.27 2zwaA1 ARG 597 HB2 0.19 -0.05 -0.09 -0.04 1.90 1.91 2zwaA1 ARG 597 HB3 0.37 0.04 -0.23 -0.04 1.80 1.94 2zwaA1 ARG 597 HG2 0.22 -0.08 -0.56 -0.04 1.67 1.21 2zwaA1 ARG 597 HG3 0.12 -0.08 -0.14 -0.04 1.67 1.53 2zwaA1 ARG 597 HD2 -0.00 -0.14 -0.21 -0.04 3.22 2.83 2zwaA1 ARG 597 HD3 -0.10 0.41 -0.11 -0.04 3.22 3.38 2zwaA1 TYR 598 H 0.39 0.78 0.38 -0.55 8.29 9.29 2zwaA1 TYR 598 HA 0.12 0.18 1.00 -0.75 4.56 5.11 2zwaA1 TYR 598 HB2 0.24 0.04 -0.03 -0.04 3.06 3.27 2zwaA1 TYR 598 HB3 0.30 -0.07 0.13 -0.04 2.98 3.29 2zwaA1 TYR 598 HD2 0.13 -0.05 -0.04 -0.04 7.15 7.15 2zwaA1 TYR 598 HE2 0.07 -0.09 -0.03 -0.04 6.85 6.75 2zwaA1 GLY 599 H -0.28 0.72 0.41 -0.55 8.43 8.74 2zwaA1 GLY 599 HA2 -0.17 0.06 0.45 -0.51 4.01 3.84 2zwaA1 GLY 599 HA3 -0.00 -0.10 0.68 -0.51 4.01 4.07 2zwaA1 SER 600 H 0.02 0.07 -0.20 -0.55 8.46 7.81 2zwaA1 SER 600 HA 0.20 0.15 0.42 -0.75 4.49 4.51 2zwaA1 SER 600 HB2 0.06 0.16 -0.11 -0.04 3.95 4.02 2zwaA1 SER 600 HB3 0.08 -0.03 -0.15 -0.04 3.93 3.79 2zwaA1 GLN 601 H 0.20 0.59 0.28 -0.55 8.47 8.99 2zwaA1 GLN 601 HA -0.06 0.13 0.67 -0.75 4.36 4.34 2zwaA1 GLN 601 HB2 0.12 -0.05 -0.05 -0.04 2.15 2.13 2zwaA1 GLN 601 HB3 -0.04 0.02 0.06 -0.04 2.02 2.02 2zwaA1 GLN 601 HG2 -0.79 -0.00 -0.38 -0.04 2.40 1.18 2zwaA1 GLN 601 HG3 -0.52 -0.06 -0.10 -0.04 2.39 1.68 2zwaA1 GLN 601 HE21 -0.20 -0.03 0.07 -0.04 6.97 6.76 2zwaA1 GLN 601 HE22 -0.44 0.05 0.01 -0.04 7.69 7.27 2zwaA1 ILE 602 H -0.02 0.20 0.20 -0.55 8.25 8.08 2zwaA1 ILE 602 HA -0.04 0.33 1.00 -0.75 4.18 4.72 2zwaA1 ILE 602 HB -0.15 0.06 -0.03 -0.04 1.89 1.73 2zwaA1 ILE 602 HG12 -0.04 -0.15 -0.09 -0.04 1.49 1.17 2zwaA1 ILE 602 HG13 -0.08 0.01 -0.43 -0.04 1.21 0.67 2zwaA1 ILE 602 HG23 -0.08 -0.02 -0.24 -0.04 0.93 0.55 2zwaA1 ILE 602 HD13 -0.09 0.01 -0.35 -0.04 0.88 0.42 2zwaA1 LYS 603 H -0.10 0.54 0.24 -0.55 8.42 8.55 2zwaA1 LYS 603 HA -0.01 0.09 0.61 -0.75 4.32 4.26 2zwaA1 LYS 603 HB2 0.01 -0.03 -0.32 -0.04 1.87 1.49 2zwaA1 LYS 603 HB3 -0.01 -0.00 -0.17 -0.04 1.79 1.57 2zwaA1 LYS 603 HG2 0.05 0.05 0.01 -0.04 1.46 1.53 2zwaA1 LYS 603 HG3 0.04 0.07 0.15 -0.04 1.46 1.68 2zwaA1 LYS 603 HD2 0.04 -0.05 -0.21 -0.04 1.69 1.43 2zwaA1 LYS 603 HD3 0.04 0.05 -0.14 -0.04 1.68 1.59 2zwaA1 LYS 603 HE2 0.05 0.06 -0.16 -0.04 2.99 2.90 2zwaA1 LYS 603 HE3 0.06 -0.14 -0.15 -0.04 2.99 2.71 2zwaA1 TYR 604 H 0.15 0.16 0.08 -0.55 8.29 8.12 2zwaA1 TYR 604 HA -0.06 0.06 0.69 -0.75 4.56 4.49 2zwaA1 TYR 604 HB2 -0.04 0.01 0.09 -0.04 3.06 3.07 2zwaA1 TYR 604 HB3 -0.05 0.03 -0.21 -0.04 2.98 2.71 2zwaA1 TYR 604 HD2 -0.06 0.11 -0.13 -0.04 7.15 7.03 2zwaA1 TYR 604 HE2 -0.12 0.02 -0.26 -0.04 6.85 6.45 2zwaA1 ILE 605 H -0.05 0.51 0.46 -0.55 8.25 8.63 2zwaA1 ILE 605 HA -0.07 0.13 0.58 -0.75 4.18 4.07 2zwaA1 ILE 605 HB -0.21 -0.04 0.04 -0.04 1.89 1.64 2zwaA1 ILE 605 HG12 -0.21 0.03 -0.07 -0.04 1.49 1.20 2zwaA1 ILE 605 HG13 -0.16 -0.00 0.04 -0.04 1.21 1.04 2zwaA1 ILE 605 HG23 -0.62 -0.00 -0.09 -0.04 0.93 0.18 2zwaA1 ILE 605 HD13 -0.43 -0.02 -0.17 -0.04 0.88 0.21 2zwaA1 THR 606 H 0.05 0.47 0.22 -0.55 8.28 8.46 2zwaA1 THR 606 HA 0.03 0.23 0.63 -0.75 4.39 4.53 2zwaA1 THR 606 HB 0.03 -0.03 -0.08 -0.04 4.32 4.21 2zwaA1 THR 606 HG23 0.04 -0.30 -0.10 -0.04 1.22 0.81 2zwaA1 PRO 607 HA -0.14 0.08 0.47 -0.51 4.44 4.34 2zwaA1 PRO 607 HB2 -0.04 0.06 -0.02 -0.04 2.28 2.24 2zwaA1 PRO 607 HB3 -0.12 -0.04 0.09 -0.04 2.02 1.92 2zwaA1 PRO 607 HG2 -0.04 0.09 0.06 -0.04 2.03 2.10 2zwaA1 PRO 607 HG3 -0.09 -0.01 0.07 -0.04 2.03 1.97 2zwaA1 PRO 607 HD2 0.00 0.12 0.18 -0.04 3.68 3.95 2zwaA1 PRO 607 HD3 -0.01 0.21 0.14 -0.04 3.65 3.95 2zwaA1 ARG 608 H 0.04 0.06 -0.50 -0.55 8.46 7.50 2zwaA1 ARG 608 HA 0.04 0.19 0.87 -0.75 4.34 4.69 2zwaA1 ARG 608 HB2 0.03 0.02 -0.02 -0.04 1.90 1.88 2zwaA1 ARG 608 HB3 0.02 -0.03 0.14 -0.04 1.80 1.89 2zwaA1 ARG 608 HG2 0.00 -0.03 -0.27 -0.04 1.67 1.33 2zwaA1 ARG 608 HG3 0.01 0.04 -0.05 -0.04 1.67 1.63 2zwaA1 ARG 608 HD2 0.01 0.03 0.02 -0.04 3.22 3.24 2zwaA1 ARG 608 HD3 -0.00 0.06 -0.04 -0.04 3.22 3.19 2zwaA1 LYS 609 H 0.08 0.50 -0.26 -0.55 8.42 8.19 2zwaA1 LYS 609 HA -0.01 0.25 0.78 -0.75 4.32 4.59 2zwaA1 LYS 609 HB2 0.02 -0.04 -0.30 -0.04 1.87 1.51 2zwaA1 LYS 609 HB3 -0.05 -0.09 0.06 -0.04 1.79 1.68 2zwaA1 LYS 609 HG2 -0.09 0.01 -0.24 -0.04 1.46 1.09 2zwaA1 LYS 609 HG3 -0.01 0.05 -0.13 -0.04 1.46 1.33 2zwaA1 LYS 609 HD2 0.10 0.00 -0.14 -0.04 1.69 1.61 2zwaA1 LYS 609 HD3 0.04 0.02 -0.15 -0.04 1.68 1.55 2zwaA1 LYS 609 HE2 0.07 0.02 -0.14 -0.04 2.99 2.90 2zwaA1 LYS 609 HE3 0.23 -0.07 -0.10 -0.04 2.99 3.01 2zwaA1 LEU 610 H -0.09 0.82 0.26 -0.55 8.37 8.82 2zwaA1 LEU 610 HA -0.24 0.09 0.91 -0.75 4.35 4.37 2zwaA1 LEU 610 HB2 -0.46 -0.02 -0.07 -0.04 1.64 1.05 2zwaA1 LEU 610 HB3 -0.21 0.00 0.09 -0.04 1.64 1.48 2zwaA1 LEU 610 HG -0.25 0.19 -0.36 -0.04 1.64 1.18 2zwaA1 LEU 610 HD13 -0.72 -0.02 -0.34 -0.04 0.93 -0.19 2zwaA1 LEU 610 HD23 -0.27 -0.01 -0.23 -0.04 0.89 0.34 2zwaA1 LEU 611 H -0.14 0.73 0.36 -0.55 8.37 8.77 2zwaA1 LEU 611 HA -0.09 0.19 0.84 -0.75 4.35 4.53 2zwaA1 LEU 611 HB2 -0.13 -0.03 0.03 -0.04 1.64 1.48 2zwaA1 LEU 611 HB3 -0.08 -0.01 0.13 -0.04 1.64 1.64 2zwaA1 LEU 611 HG -0.05 0.03 -0.33 -0.04 1.64 1.25 2zwaA1 LEU 611 HD13 -0.07 0.03 -0.11 -0.04 0.93 0.74 2zwaA1 LEU 611 HD23 -0.04 -0.01 -0.17 -0.04 0.89 0.63 2zwaA1 ILE 612 H -0.06 0.71 0.30 -0.55 8.25 8.65 2zwaA1 ILE 612 HA -0.05 0.14 0.91 -0.75 4.18 4.43 2zwaA1 ILE 612 HB -0.03 -0.05 0.01 -0.04 1.89 1.78 2zwaA1 ILE 612 HG12 -0.13 -0.00 -0.22 -0.04 1.49 1.10 2zwaA1 ILE 612 HG13 -0.11 -0.05 -0.58 -0.04 1.21 0.43 2zwaA1 ILE 612 HG23 -0.02 0.02 -0.21 -0.04 0.93 0.67 2zwaA1 ILE 612 HD13 -0.11 -0.01 -0.24 -0.04 0.88 0.48 2zwaA1 VAL 613 H 0.03 0.71 0.29 -0.55 8.24 8.72 2zwaA1 VAL 613 HA -0.07 0.24 1.24 -0.75 4.13 4.79 2zwaA1 VAL 613 HB 0.22 -0.01 0.05 -0.04 2.12 2.34 2zwaA1 VAL 613 HG13 -0.33 -0.02 -0.18 -0.04 0.97 0.40 2zwaA1 VAL 613 HG23 -0.00 -0.01 -0.27 -0.04 0.95 0.62 2zwaA1 GLY 614 H -0.16 0.68 0.31 -0.55 8.43 8.72 2zwaA1 GLY 614 HA2 -0.11 -0.03 0.41 -0.51 4.01 3.77 2zwaA1 GLY 614 HA3 -0.09 -0.08 0.21 -0.51 4.01 3.54 2zwaA1 GLY 615 H 0.28 0.41 0.28 -0.55 8.43 8.86 2zwaA1 GLY 615 HA2 0.26 0.03 0.34 -0.51 4.01 4.13 2zwaA1 GLY 615 HA3 0.21 0.04 0.38 -0.51 4.01 4.12 2zwaA1 THR 616 H 0.39 0.54 0.38 -0.55 8.28 9.05 2zwaA1 THR 616 HA 0.43 0.18 0.94 -0.75 4.39 5.19 2zwaA1 THR 616 HB 0.31 -0.00 0.12 -0.04 4.32 4.70 2zwaA1 THR 616 HG23 0.30 0.01 -0.08 -0.04 1.22 1.41 2zwaA1 SER 617 H -0.03 0.23 0.23 -0.55 8.46 8.33 2zwaA1 SER 617 HA -0.03 0.31 1.03 -0.75 4.49 5.04 2zwaA1 SER 617 HB2 -0.11 0.22 -0.07 -0.04 3.95 3.95 2zwaA1 SER 617 HB3 -0.52 0.12 0.09 -0.04 3.93 3.58 2zwaA1 PRO 618 HA -0.96 0.10 0.59 -0.51 4.44 3.66 2zwaA1 PRO 618 HB2 0.14 0.03 -0.02 -0.04 2.28 2.38 2zwaA1 PRO 618 HB3 -0.09 0.12 0.09 -0.04 2.02 2.10 2zwaA1 PRO 618 HG2 0.09 0.04 0.06 -0.04 2.03 2.17 2zwaA1 PRO 618 HG3 0.06 0.05 0.00 -0.04 2.03 2.11 2zwaA1 PRO 618 HD2 -0.04 0.10 0.21 -0.04 3.68 3.92 2zwaA1 PRO 618 HD3 -0.04 0.20 0.17 -0.04 3.65 3.94 2zwaA1 SER 619 H -0.14 0.11 -0.23 -0.55 8.46 7.65 2zwaA1 SER 619 HA 0.00 0.00 0.57 -0.75 4.49 4.31 2zwaA1 SER 619 HB2 -0.10 0.00 0.02 -0.04 3.95 3.83 2zwaA1 SER 619 HB3 -0.06 0.00 0.07 -0.04 3.93 3.90 2zwaA1 GLY 620 H -0.45 0.29 -0.18 -0.55 8.43 7.55 2zwaA1 GLY 620 HA2 -1.00 0.03 0.25 -0.51 4.01 2.79 2zwaA1 GLY 620 HA3 -0.43 0.13 0.49 -0.51 4.01 3.70 2zwaA1 LEU 621 H -0.36 0.14 0.11 -0.55 8.37 7.72 2zwaA1 LEU 621 HA -0.17 0.08 0.73 -0.75 4.35 4.24 2zwaA1 LEU 621 HB2 -0.09 -0.03 0.07 -0.04 1.64 1.55 2zwaA1 LEU 621 HB3 0.07 0.11 0.02 -0.04 1.64 1.79 2zwaA1 LEU 621 HG -0.21 -0.04 -0.03 -0.04 1.64 1.32 2zwaA1 LEU 621 HD13 -0.23 0.00 -0.04 -0.04 0.93 0.62 2zwaA1 LEU 621 HD23 0.13 0.02 -0.02 -0.04 0.89 0.98 2zwaA1 PHE 622 H 0.03 0.12 0.15 -0.55 8.34 8.09 2zwaA1 PHE 622 HA 0.02 0.11 0.62 -0.75 4.62 4.62 2zwaA1 PHE 622 HB2 0.12 -0.01 0.07 -0.04 3.15 3.29 2zwaA1 PHE 622 HB3 0.07 -0.05 -0.08 -0.04 3.06 2.97 2zwaA1 PHE 622 HD2 0.07 -0.05 -0.09 -0.04 7.28 7.17 2zwaA1 PHE 622 HE2 0.08 -0.06 -0.31 -0.04 7.38 7.05 2zwaA1 PHE 622 HZ 0.08 0.07 -0.33 -0.04 7.32 7.11 2zwaA1 ASP 623 H 0.16 0.02 0.08 -0.55 8.40 8.11 2zwaA1 ASP 623 HA 0.05 0.30 0.88 -0.75 4.63 5.10 2zwaA1 ASP 623 HB2 -0.32 -0.08 0.23 -0.04 2.71 2.49 2zwaA1 ASP 623 HB3 -0.03 0.15 -0.09 -0.04 2.70 2.69 2zwaA1 ARG 624 H -0.88 0.24 0.17 -0.55 8.46 7.43 2zwaA1 ARG 624 HA -0.44 0.10 0.45 -0.75 4.34 3.70 2zwaA1 ARG 624 HB2 -0.50 -0.03 0.14 -0.04 1.90 1.47 2zwaA1 ARG 624 HB3 -0.33 0.10 0.07 -0.04 1.80 1.60 2zwaA1 ARG 624 HG2 -0.68 0.07 0.04 -0.04 1.67 1.06 2zwaA1 ARG 624 HG3 -2.39 -0.04 0.08 -0.04 1.67 -0.72 2zwaA1 ARG 624 HD2 -0.59 0.00 0.00 -0.04 3.22 2.59 2zwaA1 ARG 624 HD3 -0.53 -0.01 0.04 -0.04 3.22 2.67 2zwaA1 THR 625 H -0.17 0.02 -0.27 -0.55 8.28 7.31 2zwaA1 THR 625 HA -0.08 0.17 0.56 -0.75 4.39 4.29 2zwaA1 THR 625 HB -0.05 0.06 0.06 -0.04 4.32 4.35 2zwaA1 THR 625 HG23 -0.11 -0.00 -0.02 -0.04 1.22 1.05 2zwaA1 ASN 626 H -0.00 -0.00 -0.16 -0.55 8.53 7.82 2zwaA1 ASN 626 HA 0.01 0.33 0.91 -0.75 4.76 5.25 2zwaA1 ASN 626 HB2 0.16 0.07 0.03 -0.04 2.88 3.10 2zwaA1 ASN 626 HB3 0.07 0.04 -0.21 -0.04 2.79 2.64 2zwaA1 ASN 626 HD21 0.06 0.06 -0.04 -0.04 7.03 7.06 2zwaA1 ASN 626 HD22 0.08 0.07 -0.09 -0.04 7.74 7.76 2zwaA1 SER 627 H 0.02 0.27 -0.01 -0.55 8.46 8.20 2zwaA1 SER 627 HA -0.23 0.07 0.51 -0.75 4.49 4.10 2zwaA1 SER 627 HB2 0.04 0.04 0.06 -0.04 3.95 4.05 2zwaA1 SER 627 HB3 0.01 -0.06 0.01 -0.04 3.93 3.84 2zwaA1 ILE 628 H -0.05 0.15 -0.27 -0.55 8.25 7.53 2zwaA1 ILE 628 HA -0.09 0.40 1.06 -0.75 4.18 4.80 2zwaA1 ILE 628 HB -0.04 0.13 0.10 -0.04 1.89 2.04 2zwaA1 ILE 628 HG12 -0.09 0.02 -0.02 -0.04 1.49 1.36 2zwaA1 ILE 628 HG13 -0.07 -0.17 -0.51 -0.04 1.21 0.42 2zwaA1 ILE 628 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.68 2zwaA1 ILE 628 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.66 2zwaA1 ILE 629 H -0.05 0.56 0.28 -0.55 8.25 8.49 2zwaA1 ILE 629 HA -0.02 0.08 1.01 -0.75 4.18 4.49 2zwaA1 ILE 629 HB -0.01 0.08 0.17 -0.04 1.89 2.08 2zwaA1 ILE 629 HG12 -0.02 0.08 -0.07 -0.04 1.49 1.43 2zwaA1 ILE 629 HG13 0.01 -0.06 -0.34 -0.04 1.21 0.78 2zwaA1 ILE 629 HG23 -0.02 -0.02 -0.21 -0.04 0.93 0.65 2zwaA1 ILE 629 HD13 0.08 -0.00 -0.18 -0.04 0.88 0.73 2zwaA1 SER 630 H -0.01 0.56 0.35 -0.55 8.46 8.80 2zwaA1 SER 630 HA -0.05 0.37 1.05 -0.75 4.49 5.10 2zwaA1 SER 630 HB2 -0.06 0.01 -0.10 -0.04 3.95 3.76 2zwaA1 SER 630 HB3 -0.04 -0.01 -0.26 -0.04 3.93 3.58 2zwaA1 LEU 631 H -0.06 0.62 0.29 -0.55 8.37 8.67 2zwaA1 LEU 631 HA 0.02 0.35 0.99 -0.75 4.35 4.95 2zwaA1 LEU 631 HB2 0.03 0.03 -0.17 -0.04 1.64 1.48 2zwaA1 LEU 631 HB3 -0.10 -0.02 0.02 -0.04 1.64 1.50 2zwaA1 LEU 631 HG -0.04 -0.11 -0.65 -0.04 1.64 0.81 2zwaA1 LEU 631 HD13 0.13 0.05 -0.21 -0.04 0.93 0.86 2zwaA1 LEU 631 HD23 -0.22 -0.00 -0.19 -0.04 0.89 0.43 2zwaA1 ASP 632 H 0.01 0.62 0.18 -0.55 8.40 8.66 2zwaA1 ASP 632 HA 0.01 0.34 0.80 -0.75 4.63 5.03 2zwaA1 ASP 632 HB2 0.02 0.08 0.11 -0.04 2.71 2.87 2zwaA1 ASP 632 HB3 0.02 -0.19 0.22 -0.04 2.70 2.71 2zwaA1 PRO 633 HA 0.01 0.11 0.23 -0.51 4.44 4.28 2zwaA1 PRO 633 HB2 0.00 0.07 -0.11 -0.04 2.28 2.20 2zwaA1 PRO 633 HB3 -0.03 0.03 -0.07 -0.04 2.02 1.90 2zwaA1 PRO 633 HG2 0.04 0.07 0.01 -0.04 2.03 2.10 2zwaA1 PRO 633 HG3 0.05 0.05 -0.08 -0.04 2.03 2.02 2zwaA1 PRO 633 HD2 0.03 0.08 0.04 -0.04 3.68 3.79 2zwaA1 PRO 633 HD3 -0.02 0.27 -0.09 -0.04 3.65 3.76 2zwaA1 LEU 634 H 0.01 0.06 -0.24 -0.55 8.37 7.66 2zwaA1 LEU 634 HA 0.01 0.17 0.50 -0.75 4.35 4.28 2zwaA1 LEU 634 HB2 0.00 0.02 0.06 -0.04 1.64 1.68 2zwaA1 LEU 634 HB3 0.01 -0.09 0.09 -0.04 1.64 1.61 2zwaA1 LEU 634 HG 0.00 -0.00 -0.02 -0.04 1.64 1.57 2zwaA1 LEU 634 HD13 0.01 0.01 -0.27 -0.04 0.93 0.64 2zwaA1 LEU 634 HD23 0.00 0.02 0.02 -0.04 0.89 0.89 2zwaA1 SER 635 H 0.02 0.00 -0.07 -0.55 8.46 7.86 2zwaA1 SER 635 HA 0.02 0.19 0.50 -0.75 4.49 4.44 2zwaA1 SER 635 HB2 0.02 0.04 0.09 -0.04 3.95 4.05 2zwaA1 SER 635 HB3 0.01 -0.03 0.04 -0.04 3.93 3.92 2zwaA1 GLU 636 H 0.03 0.25 -0.35 -0.55 8.60 7.98 2zwaA1 GLU 636 HA 0.05 0.04 0.23 -0.75 4.29 3.86 2zwaA1 GLU 636 HB2 0.04 0.16 -0.10 -0.04 2.09 2.15 2zwaA1 GLU 636 HB3 0.06 -0.07 0.12 -0.04 1.99 2.05 2zwaA1 GLU 636 HG2 0.05 0.04 -0.10 -0.04 2.34 2.28 2zwaA1 GLU 636 HG3 0.03 0.13 -0.47 -0.04 2.34 1.99 2zwaA1 THR 637 H 0.03 0.02 -0.05 -0.55 8.28 7.72 2zwaA1 THR 637 HA 0.02 0.24 0.89 -0.75 4.39 4.78 2zwaA1 THR 637 HB 0.01 0.02 0.02 -0.04 4.32 4.33 2zwaA1 THR 637 HG23 0.02 0.03 -0.12 -0.04 1.22 1.10 2zwaA1 LEU 638 H -0.00 0.23 0.19 -0.55 8.37 8.24 2zwaA1 LEU 638 HA -0.00 0.38 1.07 -0.75 4.35 5.05 2zwaA1 LEU 638 HB2 -0.08 -0.05 0.07 -0.04 1.64 1.55 2zwaA1 LEU 638 HB3 -0.09 0.02 -0.08 -0.04 1.64 1.46 2zwaA1 LEU 638 HG -0.07 0.01 -0.33 -0.04 1.64 1.21 2zwaA1 LEU 638 HD13 -0.71 -0.01 -0.12 -0.04 0.93 0.05 2zwaA1 LEU 638 HD23 0.10 0.02 -0.13 -0.04 0.89 0.84 2zwaA1 THR 639 H -0.01 0.53 0.34 -0.55 8.28 8.59 2zwaA1 THR 639 HA -0.01 0.24 0.95 -0.75 4.39 4.82 2zwaA1 THR 639 HB 0.01 0.12 0.05 -0.04 4.32 4.46 2zwaA1 THR 639 HG23 0.01 -0.04 -0.22 -0.04 1.22 0.93 2zwaA1 SER 640 H -0.01 0.67 0.23 -0.55 8.46 8.81 2zwaA1 SER 640 HA -0.01 0.17 0.95 -0.75 4.49 4.85 2zwaA1 SER 640 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.97 2zwaA1 SER 640 HB3 -0.01 0.01 0.04 -0.04 3.93 3.93 2zwaA1 ILE 641 H -0.02 0.69 0.24 -0.55 8.25 8.61 2zwaA1 ILE 641 HA 0.01 0.16 0.87 -0.75 4.18 4.46 2zwaA1 ILE 641 HB -0.01 0.02 0.00 -0.04 1.89 1.86 2zwaA1 ILE 641 HG12 0.03 0.03 -0.16 -0.04 1.49 1.34 2zwaA1 ILE 641 HG13 -0.01 -0.06 -0.39 -0.04 1.21 0.71 2zwaA1 ILE 641 HG23 0.01 0.03 -0.19 -0.04 0.93 0.74 2zwaA1 ILE 641 HD13 -0.02 -0.01 -0.25 -0.04 0.88 0.56 2zwaA1 PRO 642 HA -0.04 0.21 0.40 -0.51 4.44 4.50 2zwaA1 PRO 642 HB2 -0.04 -0.02 -0.14 -0.04 2.28 2.04 2zwaA1 PRO 642 HB3 -0.04 -0.00 0.03 -0.04 2.02 1.96 2zwaA1 PRO 642 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.03 2zwaA1 PRO 642 HG3 -0.02 0.03 0.05 -0.04 2.03 2.05 2zwaA1 PRO 642 HD2 -0.00 0.15 0.22 -0.04 3.68 4.00 2zwaA1 PRO 642 HD3 -0.01 0.14 -0.07 -0.04 3.65 3.67 2zwaA1 ILE 643 H -0.05 0.53 0.32 -0.55 8.25 8.49 2zwaA1 ILE 643 HA 0.03 0.13 0.85 -0.75 4.18 4.43 2zwaA1 ILE 643 HB 0.05 -0.09 0.22 -0.04 1.89 2.03 2zwaA1 ILE 643 HG12 0.06 0.01 -0.02 -0.04 1.49 1.50 2zwaA1 ILE 643 HG13 0.02 0.12 0.05 -0.04 1.21 1.37 2zwaA1 ILE 643 HG23 0.21 0.02 -0.14 -0.04 0.93 0.98 2zwaA1 ILE 643 HD13 0.18 -0.02 -0.04 -0.04 0.88 0.96 2zwaA1 SER 644 H 0.03 0.20 0.13 -0.55 8.46 8.28 2zwaA1 SER 644 HA 0.00 0.09 0.29 -0.75 4.49 4.12 2zwaA1 SER 644 HB2 0.02 -0.03 0.14 -0.04 3.95 4.04 2zwaA1 SER 644 HB3 0.02 0.18 0.16 -0.04 3.93 4.25 2zwaA1 ARG 645 H 0.00 0.18 0.19 -0.55 8.46 8.28 2zwaA1 ARG 645 HA 0.06 0.10 0.47 -0.75 4.34 4.21 2zwaA1 ARG 645 HB2 0.00 -0.05 0.16 -0.04 1.90 1.97 2zwaA1 ARG 645 HB3 -0.00 0.06 -0.03 -0.04 1.80 1.78 2zwaA1 ARG 645 HG2 -0.01 0.03 0.07 -0.04 1.67 1.72 2zwaA1 ARG 645 HG3 -0.04 0.00 0.12 -0.04 1.67 1.71 2zwaA1 ARG 645 HD2 -0.01 -0.02 0.05 -0.04 3.22 3.20 2zwaA1 ARG 645 HD3 -0.02 0.03 0.03 -0.04 3.22 3.22 2zwaA1 ARG 646 H 0.04 0.05 -0.24 -0.55 8.46 7.76 2zwaA1 ARG 646 HA 0.02 0.09 0.31 -0.75 4.34 4.01 2zwaA1 ARG 646 HB2 0.04 -0.06 0.09 -0.04 1.90 1.92 2zwaA1 ARG 646 HB3 0.08 0.07 -0.08 -0.04 1.80 1.83 2zwaA1 ARG 646 HG2 0.02 0.04 0.03 -0.04 1.67 1.71 2zwaA1 ARG 646 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 2zwaA1 ARG 646 HD2 0.04 -0.00 0.00 -0.04 3.22 3.21 2zwaA1 ARG 646 HD3 0.06 0.03 -0.03 -0.04 3.22 3.24 2zwaA1 ILE 647 H 0.11 0.06 -0.16 -0.55 8.25 7.71 2zwaA1 ILE 647 HA 0.29 0.08 0.42 -0.75 4.18 4.22 2zwaA1 ILE 647 HB 0.04 -0.01 0.02 -0.04 1.89 1.90 2zwaA1 ILE 647 HG12 0.15 0.11 -0.66 -0.04 1.49 1.04 2zwaA1 ILE 647 HG13 0.06 -0.01 -0.11 -0.04 1.21 1.11 2zwaA1 ILE 647 HG23 0.09 0.02 0.03 -0.04 0.93 1.02 2zwaA1 ILE 647 HD13 0.06 -0.01 -0.14 -0.04 0.88 0.74 2zwaA1 TRP 648 H 0.29 0.52 -0.21 -0.55 7.97 8.02 2zwaA1 TRP 648 HA 0.05 -0.01 0.39 -0.75 4.62 4.30 2zwaA1 TRP 648 HB2 0.02 -0.01 -0.02 -0.04 3.23 3.19 2zwaA1 TRP 648 HB3 -0.01 0.06 0.11 -0.04 3.23 3.35 2zwaA1 TRP 648 HD1 0.04 0.00 -0.14 -0.04 7.22 7.08 2zwaA1 TRP 648 HE1 0.16 -0.03 -0.17 -0.04 10.20 10.12 2zwaA1 TRP 648 HE3 0.05 0.01 -0.05 -0.04 7.59 7.56 2zwaA1 TRP 648 HZ2 0.11 0.03 0.02 -0.04 7.44 7.55 2zwaA1 TRP 648 HZ3 0.07 0.01 -0.16 -0.04 7.13 7.01 2zwaA1 TRP 648 HH2 0.11 0.13 0.05 -0.04 7.19 7.44 2zwaA1 GLU 649 H 0.12 0.52 -0.10 -0.55 8.60 8.60 2zwaA1 GLU 649 HA -0.13 0.09 0.48 -0.75 4.29 3.98 2zwaA1 GLU 649 HB2 -0.20 0.02 0.12 -0.04 2.09 1.99 2zwaA1 GLU 649 HB3 -0.69 -0.04 0.01 -0.04 1.99 1.23 2zwaA1 GLU 649 HG2 -0.54 -0.05 -0.01 -0.04 2.34 1.70 2zwaA1 GLU 649 HG3 0.00 0.09 0.09 -0.04 2.34 2.49 2zwaA1 ASP 650 H -0.01 0.50 -0.01 -0.55 8.40 8.33 2zwaA1 ASP 650 HA -0.13 0.12 0.38 -0.75 4.63 4.26 2zwaA1 ASP 650 HB2 -0.12 0.08 0.06 -0.04 2.71 2.69 2zwaA1 ASP 650 HB3 -0.30 -0.07 0.11 -0.04 2.70 2.40 2zwaA1 HIS 651 H 0.03 0.45 -0.18 -0.55 8.41 8.17 2zwaA1 HIS 651 HA -0.01 0.15 0.96 -0.75 4.63 4.99 2zwaA1 HIS 651 HB2 0.01 0.07 0.02 -0.04 3.26 3.32 2zwaA1 HIS 651 HB3 -0.00 -0.06 0.04 -0.04 3.20 3.13 2zwaA1 HIS 651 HD2 0.01 -0.04 -0.17 -0.04 6.97 6.72 2zwaA1 HIS 651 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 2zwaA1 SER 652 H 0.08 0.12 0.13 -0.55 8.46 8.24 2zwaA1 SER 652 HA -0.02 0.14 0.56 -0.75 4.49 4.42 2zwaA1 SER 652 HB2 0.00 -0.04 0.03 -0.04 3.95 3.90 2zwaA1 SER 652 HB3 0.01 0.01 0.11 -0.04 3.93 4.01 2zwaA1 LEU 653 H -0.06 0.36 0.26 -0.55 8.37 8.38 2zwaA1 LEU 653 HA -0.00 0.04 0.80 -0.75 4.35 4.43 2zwaA1 LEU 653 HB2 0.01 0.10 -0.06 -0.04 1.64 1.65 2zwaA1 LEU 653 HB3 -0.11 0.07 0.09 -0.04 1.64 1.65 2zwaA1 LEU 653 HG 0.01 -0.11 -0.17 -0.04 1.64 1.34 2zwaA1 LEU 653 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.81 2zwaA1 LEU 653 HD23 0.18 -0.00 -0.08 -0.04 0.89 0.94 2zwaA1 MET 654 H -0.01 0.18 -0.13 -0.55 8.47 7.96 2zwaA1 MET 654 HA 0.05 0.02 0.26 -0.75 4.52 4.10 2zwaA1 MET 654 HB2 0.04 0.25 -0.13 -0.04 2.15 2.27 2zwaA1 MET 654 HB3 0.03 -0.01 -0.28 -0.04 2.03 1.73 2zwaA1 MET 654 HG2 0.08 -0.03 -0.24 -0.04 2.63 2.39 2zwaA1 MET 654 HG3 0.09 -0.07 -0.28 -0.04 2.56 2.27 2zwaA1 MET 654 HE3 0.12 0.03 -0.13 -0.04 2.10 2.07 2zwaA1 LEU 655 H 0.05 0.19 -0.03 -0.55 8.37 8.03 2zwaA1 LEU 655 HA -0.19 0.21 0.40 -0.75 4.35 4.01 2zwaA1 LEU 655 HB2 -0.04 0.04 0.22 -0.04 1.64 1.81 2zwaA1 LEU 655 HB3 -0.50 0.04 0.13 -0.04 1.64 1.27 2zwaA1 LEU 655 HG -0.07 -0.10 -0.05 -0.04 1.64 1.37 2zwaA1 LEU 655 HD13 -0.13 0.02 -0.04 -0.04 0.93 0.74 2zwaA1 LEU 655 HD23 -0.41 0.03 -0.17 -0.04 0.89 0.31 2zwaA1 ALA 656 H 0.14 0.58 -0.13 -0.55 8.40 8.45 2zwaA1 ALA 656 HA 0.22 0.20 0.85 -0.75 4.34 4.86 2zwaA1 ALA 656 HB3 0.20 0.01 -0.02 -0.04 1.41 1.56 2zwaA1 GLY 657 H -0.30 0.28 0.24 -0.55 8.43 8.10 2zwaA1 GLY 657 HA2 -1.52 0.10 0.49 -0.51 4.01 2.57 2zwaA1 GLY 657 HA3 -1.49 -0.01 0.57 -0.51 4.01 2.57 2zwaA1 PHE 658 H -0.08 -0.00 -0.31 -0.55 8.34 7.39 2zwaA1 PHE 658 HA -0.07 0.14 0.43 -0.75 4.62 4.37 2zwaA1 PHE 658 HB2 -0.02 0.14 -0.10 -0.04 3.15 3.12 2zwaA1 PHE 658 HB3 -0.06 -0.01 -0.13 -0.04 3.06 2.83 2zwaA1 PHE 658 HD2 -0.04 -0.04 -0.41 -0.04 7.28 6.75 2zwaA1 PHE 658 HE2 -0.02 0.04 -0.13 -0.04 7.38 7.23 2zwaA1 PHE 658 HZ -0.03 0.28 -0.10 -0.04 7.32 7.43 2zwaA1 SER 659 H 0.20 0.76 0.31 -0.55 8.46 9.19 2zwaA1 SER 659 HA -0.15 0.17 0.84 -0.75 4.49 4.59 2zwaA1 SER 659 HB2 0.19 -0.03 -0.09 -0.04 3.95 3.97 2zwaA1 SER 659 HB3 0.05 0.03 0.03 -0.04 3.93 4.00 2zwaA1 LEU 660 H 0.03 0.21 0.19 -0.55 8.37 8.25 2zwaA1 LEU 660 HA 0.13 0.37 1.02 -0.75 4.35 5.12 2zwaA1 LEU 660 HB2 0.05 0.00 0.07 -0.04 1.64 1.72 2zwaA1 LEU 660 HB3 0.07 0.02 -0.08 -0.04 1.64 1.61 2zwaA1 LEU 660 HG 0.15 -0.05 -0.21 -0.04 1.64 1.48 2zwaA1 LEU 660 HD13 0.07 0.03 -0.37 -0.04 0.93 0.62 2zwaA1 LEU 660 HD23 0.23 0.04 -0.21 -0.04 0.89 0.90 2zwaA1 VAL 661 H 0.12 0.64 0.29 -0.55 8.24 8.74 2zwaA1 VAL 661 HA 0.07 0.16 0.78 -0.75 4.13 4.39 2zwaA1 VAL 661 HB 0.05 0.00 -0.12 -0.04 2.12 2.01 2zwaA1 VAL 661 HG13 0.09 -0.01 -0.30 -0.04 0.97 0.71 2zwaA1 VAL 661 HG23 0.08 -0.00 -0.08 -0.04 0.95 0.91 2zwaA1 SER 662 H 0.06 0.22 0.15 -0.55 8.46 8.35 2zwaA1 SER 662 HA 0.12 0.21 0.98 -0.75 4.49 5.05 2zwaA1 SER 662 HB2 0.06 0.19 0.03 -0.04 3.95 4.18 2zwaA1 SER 662 HB3 0.06 -0.01 0.03 -0.04 3.93 3.97 2zwaA1 THR 663 H 0.10 0.20 0.07 -0.55 8.28 8.10 2zwaA1 THR 663 HA 0.03 0.15 0.53 -0.75 4.39 4.34 2zwaA1 THR 663 HB 0.06 0.03 0.08 -0.04 4.32 4.45 2zwaA1 THR 663 HG23 0.03 0.01 0.06 -0.04 1.22 1.27 2zwaA1 THR 667 HA 0.02 0.17 0.43 -0.75 4.39 4.25 2zwaA1 THR 667 HB 0.08 -0.05 -0.17 -0.04 4.32 4.14 2zwaA1 THR 667 HG23 -0.08 -0.00 -0.20 -0.04 1.22 0.90 2zwaA1 ILE 668 H -0.06 0.41 0.28 -0.55 8.25 8.33 2zwaA1 ILE 668 HA 0.06 0.27 1.06 -0.75 4.18 4.80 2zwaA1 ILE 668 HB -0.03 -0.09 0.07 -0.04 1.89 1.79 2zwaA1 ILE 668 HG12 0.01 0.08 -0.22 -0.04 1.49 1.33 2zwaA1 ILE 668 HG13 -0.03 0.02 -0.35 -0.04 1.21 0.81 2zwaA1 ILE 668 HG23 0.03 -0.02 -0.26 -0.04 0.93 0.64 2zwaA1 ILE 668 HD13 -0.05 -0.02 -0.20 -0.04 0.88 0.57 2zwaA1 HIS 669 H 0.21 0.84 0.39 -0.55 8.41 9.30 2zwaA1 HIS 669 HA 0.01 0.20 1.09 -0.75 4.63 5.19 2zwaA1 HIS 669 HB2 0.02 -0.07 0.09 -0.04 3.26 3.27 2zwaA1 HIS 669 HB3 0.01 0.06 -0.02 -0.04 3.20 3.21 2zwaA1 HIS 669 HD2 0.01 0.04 -0.15 -0.04 6.97 6.84 2zwaA1 HIS 669 HE1 -0.00 0.12 -0.23 -0.04 7.75 7.59 2zwaA1 ILE 670 H 0.05 0.76 0.24 -0.55 8.25 8.75 2zwaA1 ILE 670 HA 0.14 0.28 0.97 -0.75 4.18 4.82 2zwaA1 ILE 670 HB -0.03 -0.13 0.13 -0.04 1.89 1.82 2zwaA1 ILE 670 HG12 0.03 0.04 -0.20 -0.04 1.49 1.32 2zwaA1 ILE 670 HG13 0.00 0.00 -0.39 -0.04 1.21 0.79 2zwaA1 ILE 670 HG23 -0.11 0.00 -0.16 -0.04 0.93 0.62 2zwaA1 ILE 670 HD13 -0.07 -0.02 -0.18 -0.04 0.88 0.57 2zwaA1 ILE 671 H 0.16 0.65 0.27 -0.55 8.25 8.77 2zwaA1 ILE 671 HA 0.04 0.19 1.04 -0.75 4.18 4.71 2zwaA1 ILE 671 HB -0.01 -0.00 0.05 -0.04 1.89 1.89 2zwaA1 ILE 671 HG12 0.13 0.06 -0.13 -0.04 1.49 1.51 2zwaA1 ILE 671 HG13 0.10 -0.02 -0.35 -0.04 1.21 0.91 2zwaA1 ILE 671 HG23 0.07 0.01 -0.31 -0.04 0.93 0.66 2zwaA1 ILE 671 HD13 0.08 -0.01 -0.20 -0.04 0.88 0.71 2zwaA1 GLY 672 H -0.01 0.18 0.21 -0.55 8.43 8.27 2zwaA1 GLY 672 HA2 -0.05 -0.03 0.48 -0.51 4.01 3.90 2zwaA1 GLY 672 HA3 -0.00 0.06 0.55 -0.51 4.01 4.11 2zwaA1 GLY 673 H -0.00 0.59 0.40 -0.55 8.43 8.87 2zwaA1 GLY 673 HA2 -0.07 -0.00 0.31 -0.51 4.01 3.75 2zwaA1 GLY 673 HA3 0.07 0.12 0.68 -0.51 4.01 4.36 2zwaA1 GLY 674 H 0.01 0.58 0.37 -0.55 8.43 8.85 2zwaA1 GLY 674 HA2 0.04 -0.01 0.29 -0.51 4.01 3.82 2zwaA1 GLY 674 HA3 0.03 0.16 0.75 -0.51 4.01 4.45 2zwaA1 ALA 675 H 0.05 0.62 0.33 -0.55 8.40 8.86 2zwaA1 ALA 675 HA 0.11 0.06 0.74 -0.75 4.34 4.49 2zwaA1 ALA 675 HB3 0.15 0.02 -0.21 -0.04 1.41 1.32 2zwaA1 THR 676 H 0.07 0.14 0.18 -0.55 8.28 8.11 2zwaA1 THR 676 HA 0.00 0.22 0.92 -0.75 4.39 4.78 2zwaA1 THR 676 HB -0.00 -0.07 0.19 -0.04 4.32 4.39 2zwaA1 THR 676 HG23 -0.07 -0.04 -0.12 -0.04 1.22 0.96 2zwaA1 CYS 677 H -0.04 0.93 0.19 -0.55 8.50 9.03 2zwaA1 CYS 677 HA 0.20 0.10 0.52 -0.75 4.58 4.65 2zwaA1 CYS 677 HB2 -0.17 0.11 0.01 -0.04 2.97 2.88 2zwaA1 CYS 677 HB3 -0.79 0.04 0.04 -0.04 2.97 2.22 2zwaA1 TYR 678 H 0.12 0.33 -0.09 -0.55 8.29 8.10 2zwaA1 TYR 678 HA -0.17 -0.05 0.22 -0.75 4.56 3.81 2zwaA1 TYR 678 HB2 0.22 -0.04 -0.18 -0.04 3.06 3.02 2zwaA1 TYR 678 HB3 -0.64 0.18 -0.02 -0.04 2.98 2.46 2zwaA1 TYR 678 HD2 -0.37 -0.01 -0.04 -0.04 7.15 6.69 2zwaA1 TYR 678 HE2 -0.44 0.10 -0.07 -0.04 6.85 6.41 2zwaA1 GLY 679 H -0.22 -0.01 -0.34 -0.55 8.43 7.31 2zwaA1 GLY 679 HA2 -0.20 -0.04 0.25 -0.51 4.01 3.51 2zwaA1 GLY 679 HA3 -0.33 0.13 0.47 -0.51 4.01 3.78 2zwaA1 PHE 680 H -0.37 0.47 -0.43 -0.55 8.34 7.46 2zwaA1 PHE 680 HA -1.11 0.19 0.80 -0.75 4.62 3.75 2zwaA1 PHE 680 HB2 -0.30 0.01 -0.01 -0.04 3.15 2.81 2zwaA1 PHE 680 HB3 -0.25 0.01 0.10 -0.04 3.06 2.88 2zwaA1 PHE 680 HD2 -0.63 0.00 -0.09 -0.04 7.28 6.53 2zwaA1 PHE 680 HE2 0.40 -0.03 -0.05 -0.04 7.38 7.65 2zwaA1 PHE 680 HZ 0.72 -0.05 -0.03 -0.04 7.32 7.92 2zwaA1 GLY 681 H -0.10 -0.12 -0.31 -0.55 8.43 7.36 2zwaA1 GLY 681 HA2 -0.01 0.02 0.25 -0.51 4.01 3.77 2zwaA1 GLY 681 HA3 0.01 0.33 0.85 -0.51 4.01 4.70 2zwaA1 SER 682 H -0.01 0.23 0.17 -0.55 8.46 8.30 2zwaA1 SER 682 HA -0.01 0.15 1.16 -0.75 4.49 5.04 2zwaA1 SER 682 HB2 -0.00 0.08 -0.09 -0.04 3.95 3.90 2zwaA1 SER 682 HB3 -0.01 -0.06 0.03 -0.04 3.93 3.85 2zwaA1 VAL 683 H 0.02 0.62 0.34 -0.55 8.24 8.67 2zwaA1 VAL 683 HA 0.00 0.21 0.91 -0.75 4.13 4.49 2zwaA1 VAL 683 HB 0.03 -0.10 -0.00 -0.04 2.12 2.00 2zwaA1 VAL 683 HG13 0.00 0.03 -0.29 -0.04 0.97 0.67 2zwaA1 VAL 683 HG23 -0.01 0.02 -0.25 -0.04 0.95 0.66 2zwaA1 THR 684 H 0.01 0.23 0.09 -0.55 8.28 8.06 2zwaA1 THR 684 HA 0.02 0.18 1.05 -0.75 4.39 4.89 2zwaA1 THR 684 HB 0.01 -0.03 0.04 -0.04 4.32 4.30 2zwaA1 THR 684 HG23 -0.00 0.07 -0.13 -0.04 1.22 1.11 2zwaA1 ASN 685 H 0.02 0.53 -0.08 -0.55 8.53 8.44 2zwaA1 ASN 685 HA 0.01 0.05 0.39 -0.75 4.76 4.46 2zwaA1 ASN 685 HB2 0.02 0.09 -0.09 -0.04 2.88 2.85 2zwaA1 ASN 685 HB3 0.02 0.22 -0.14 -0.04 2.79 2.84 2zwaA1 ASN 685 HD21 -0.06 -0.11 -0.19 -0.04 7.03 6.62 2zwaA1 ASN 685 HD22 0.02 0.49 -0.14 -0.04 7.74 8.06 2zwaA1 VAL 686 H 0.01 0.45 0.28 -0.55 8.24 8.44 2zwaA1 VAL 686 HA 0.00 0.06 0.29 -0.75 4.13 3.72 2zwaA1 VAL 686 HB 0.01 0.01 0.14 -0.04 2.12 2.23 2zwaA1 VAL 686 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.79 2zwaA1 VAL 686 HG23 0.05 0.03 0.12 -0.04 0.95 1.11 2zwaA1 GLY 687 H -0.01 0.01 -0.09 -0.55 8.43 7.79 2zwaA1 GLY 687 HA2 0.00 0.22 0.44 -0.51 4.01 4.16 2zwaA1 GLY 687 HA3 -0.00 0.16 0.90 -0.51 4.01 4.55 2zwaA1 LEU 688 H 0.00 0.61 0.36 -0.55 8.37 8.80 2zwaA1 LEU 688 HA -0.03 0.17 0.95 -0.75 4.35 4.69 2zwaA1 LEU 688 HB2 -0.04 -0.04 0.00 -0.04 1.64 1.52 2zwaA1 LEU 688 HB3 -0.03 0.03 0.05 -0.04 1.64 1.65 2zwaA1 LEU 688 HG -0.03 -0.14 -0.45 -0.04 1.64 0.98 2zwaA1 LEU 688 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 2zwaA1 LEU 688 HD23 -0.02 0.03 -0.09 -0.04 0.89 0.77 2zwaA1 LYS 689 H -0.05 0.61 0.31 -0.55 8.42 8.73 2zwaA1 LYS 689 HA -0.19 0.23 0.94 -0.75 4.32 4.55 2zwaA1 LYS 689 HB2 -0.15 0.05 -0.28 -0.04 1.87 1.45 2zwaA1 LYS 689 HB3 -0.08 -0.00 -0.15 -0.04 1.79 1.51 2zwaA1 LYS 689 HG2 -0.16 -0.05 -0.40 -0.04 1.46 0.81 2zwaA1 LYS 689 HG3 -0.64 0.00 -0.16 -0.04 1.46 0.62 2zwaA1 LYS 689 HD2 -0.03 0.10 -0.12 -0.04 1.69 1.60 2zwaA1 LYS 689 HD3 -0.03 -0.06 -0.12 -0.04 1.68 1.43 2zwaA1 LYS 689 HE2 -0.02 -0.06 -0.13 -0.04 2.99 2.74 2zwaA1 LYS 689 HE3 -0.02 -0.02 -0.15 -0.04 2.99 2.75 2zwaA1 LEU 690 H -0.12 0.71 0.32 -0.55 8.37 8.74 2zwaA1 LEU 690 HA -0.01 0.31 1.11 -0.75 4.35 5.01 2zwaA1 LEU 690 HB2 -0.03 -0.03 -0.03 -0.04 1.64 1.51 2zwaA1 LEU 690 HB3 -0.05 -0.02 0.18 -0.04 1.64 1.72 2zwaA1 LEU 690 HG 0.09 0.08 -0.40 -0.04 1.64 1.37 2zwaA1 LEU 690 HD13 0.04 0.00 -0.25 -0.04 0.93 0.67 2zwaA1 LEU 690 HD23 -0.18 -0.02 -0.13 -0.04 0.89 0.52 2zwaA1 ILE 691 H 0.04 0.52 0.28 -0.55 8.25 8.54 2zwaA1 ILE 691 HA 0.09 0.21 1.01 -0.75 4.18 4.73 2zwaA1 ILE 691 HB 0.03 0.01 0.09 -0.04 1.89 1.98 2zwaA1 ILE 691 HG12 0.02 0.01 -0.00 -0.04 1.49 1.48 2zwaA1 ILE 691 HG13 0.01 0.11 -0.29 -0.04 1.21 1.00 2zwaA1 ILE 691 HG23 -0.00 -0.00 -0.21 -0.04 0.93 0.67 2zwaA1 ILE 691 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.77 2zwaA1 ALA 692 H 0.07 0.12 0.16 -0.55 8.40 8.20 2zwaA1 ALA 692 HA -0.49 0.20 0.70 -0.75 4.34 4.01 2zwaA1 ALA 692 HB3 -0.14 0.01 0.08 -0.04 1.41 1.31 2zwaA1 ILE 693 H -0.29 0.79 0.18 -0.55 8.25 8.38 2zwaA1 ILE 693 HA -0.06 0.04 0.66 -0.75 4.18 4.06 2zwaA1 ILE 693 HB -0.11 0.09 0.04 -0.04 1.89 1.88 2zwaA1 ILE 693 HG12 -0.04 -0.02 -0.36 -0.04 1.49 1.03 2zwaA1 ILE 693 HG13 -0.10 -0.11 -0.99 -0.04 1.21 -0.03 2zwaA1 ILE 693 HG23 -0.04 0.02 -0.11 -0.04 0.93 0.76 2zwaA1 ILE 693 HD13 -0.02 0.06 -0.35 -0.04 0.88 0.52 2zwaA1 ALA 694 H -0.04 0.11 0.01 -0.55 8.40 7.92 2zwaA1 ALA 694 HA -0.05 0.13 0.17 -0.75 4.34 3.84 2zwaA1 ALA 694 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40