#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxx n GLU 462 N 0.00 -0.46 -3.69 4.33 0.28 -1.26 -4.97 120.64 114.87 3kxx n GLU 462 Ca 0.00 0.06 -0.14 0.00 -0.16 0.00 0.00 57.16 56.92 3kxx n GLU 462 Cb 0.00 -2.83 -0.08 0.00 1.43 0.00 0.00 31.44 29.96 3kxx n GLU 462 CO 0.00 0.00 0.00 1.52 -0.16 0.00 0.00 177.13 178.49 3kxx s TYR 463 N -3.84 -0.30 0.19 -1.84 -0.85 -1.26 -5.14 117.35 104.31 3kxx s TYR 463 Ca 0.32 0.43 -0.32 0.00 -0.52 0.00 0.00 57.07 56.98 3kxx s TYR 463 Cb -0.18 0.19 -0.11 0.00 0.38 0.00 0.00 41.96 42.24 3kxx s TYR 463 CO 0.98 -0.47 1.70 -1.21 -1.52 0.00 0.00 175.55 175.03 3kxx s GLU 464 N -1.55 4.15 -0.29 -3.49 0.41 -1.26 -4.97 118.70 111.69 3kxx s GLU 464 Ca -0.11 2.55 -0.14 0.00 -0.41 0.00 0.00 54.97 56.86 3kxx s GLU 464 Cb -0.03 -3.16 -0.03 0.00 -1.78 0.00 0.00 34.13 29.13 3kxx s GLU 464 CO 0.04 -0.73 0.32 -1.17 -0.49 0.00 0.00 175.26 173.23 3kxx s LEU 465 N 1.37 4.16 1.06 1.80 2.96 -1.26 -5.07 118.68 123.70 3kxx s LEU 465 Ca 0.74 0.04 -0.19 0.00 -0.22 0.00 0.00 54.13 54.51 3kxx s LEU 465 Cb -0.48 -2.31 0.03 0.00 0.50 0.00 0.00 46.19 43.93 3kxx s LEU 465 CO 0.32 -0.19 -0.18 -2.65 -1.32 0.00 0.00 176.35 172.33 3kxx n PRO 466 N 5.27 -1.00 -3.93 0.98 -0.02 -1.26 -4.92 135.00 130.11 3kxx n PRO 466 Ca -0.10 -0.27 -0.35 0.00 -2.02 0.00 0.00 63.50 60.75 3kxx n PRO 466 Cb 0.51 -1.59 -0.14 0.00 -0.02 0.00 0.00 33.50 32.25 3kxx n PRO 466 CO 0.00 0.00 0.00 -2.00 1.98 0.00 0.00 175.50 175.48 3kxx s GLU 467 N -3.19 3.03 -0.55 -0.52 2.56 -1.26 -4.86 118.70 113.90 3kxx s GLU 467 Ca 0.52 -0.86 -0.03 0.00 0.00 0.00 0.00 54.97 54.61 3kxx s GLU 467 Cb -0.11 -3.01 0.14 0.00 2.00 0.00 0.00 34.13 33.15 3kxx s GLU 467 CO 0.67 -0.34 0.36 0.34 -0.56 0.00 0.00 175.26 175.73 3kxx s ASP 468 N 1.39 5.28 0.56 -1.70 -1.08 -1.26 -4.94 116.67 114.91 3kxx s ASP 468 Ca 0.02 -2.53 0.28 0.00 -0.52 0.00 0.00 52.55 49.80 3kxx s ASP 468 Cb -0.16 -1.86 1.48 0.00 -1.46 0.00 0.00 42.92 40.93 3kxx s ASP 468 CO -0.04 -0.45 1.97 -0.65 0.52 0.00 0.00 175.17 176.52 3kxx h PRO 469 N 7.45 0.00 -0.56 4.34 0.11 -1.97 0.10 132.00 141.47 3kxx h PRO 469 Ca -0.06 0.00 -0.05 0.00 0.11 0.00 0.00 66.00 66.00 3kxx h PRO 469 Cb 0.99 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.08 3kxx h PRO 469 CO 0.72 0.00 0.15 0.00 -0.21 0.00 0.00 178.00 178.66 3kxx h ARG 470 N 0.00 0.89 0.00 1.05 2.47 -2.03 -3.32 114.38 113.44 3kxx h ARG 470 Ca 0.23 -0.20 0.00 0.00 -1.26 0.00 0.00 59.98 58.74 3kxx h ARG 470 Cb 1.05 -0.12 0.00 0.00 -1.65 0.00 0.00 29.97 29.25 3kxx h ARG 470 CO -0.00 0.82 -0.56 0.91 0.56 0.00 0.00 179.97 181.69 3kxx n TRP 471 N -4.41 0.00 -1.92 3.04 7.02 -0.83 -5.00 117.44 115.33 3kxx n TRP 471 Ca 0.03 0.00 -0.42 0.00 -1.02 0.00 0.00 57.50 56.08 3kxx n TRP 471 Cb 0.22 -0.02 -0.03 0.00 -2.42 0.00 0.00 31.31 29.06 3kxx n TRP 471 CO 0.00 0.00 0.00 -2.00 -2.02 0.00 0.00 177.69 173.67 3kxx s GLU 472 N -2.03 4.20 -0.08 -0.99 2.56 0.30 -1.14 118.70 121.52 3kxx s GLU 472 Ca 0.03 2.36 0.05 0.00 0.00 0.00 0.00 54.97 57.41 3kxx s GLU 472 Cb 0.08 -3.38 -0.00 0.00 2.00 0.00 0.00 34.13 32.82 3kxx s GLU 472 CO 0.43 -0.68 -0.24 -1.17 -0.56 0.00 0.00 175.26 173.04 3kxx s LEU 473 N 1.92 2.07 -0.07 2.70 2.96 -0.58 -4.90 118.68 122.77 3kxx s LEU 473 Ca 0.72 -0.53 -0.37 0.00 -0.22 0.00 0.00 54.13 53.73 3kxx s LEU 473 Cb -0.42 -1.37 -0.15 0.00 0.50 0.00 0.00 46.19 44.74 3kxx s LEU 473 CO 0.32 0.19 1.60 -2.65 -1.32 0.00 0.00 176.35 174.49 3kxx n PRO 474 N 3.29 1.41 0.27 0.98 -0.02 -1.26 -4.61 135.00 135.06 3kxx n PRO 474 Ca -0.18 0.51 0.14 0.00 -2.02 0.00 0.00 63.50 61.95 3kxx n PRO 474 Cb 0.53 -2.21 0.75 0.00 -0.02 0.00 0.00 33.50 32.54 3kxx n PRO 474 CO 0.00 0.00 0.00 -0.09 1.98 0.00 0.00 175.50 177.39 3kxx h ARG 475 N 6.41 0.00 -0.53 -0.52 2.43 -1.95 0.49 114.38 120.71 3kxx h ARG 475 Ca -0.47 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 58.70 3kxx h ARG 475 Cb 1.31 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.86 3kxx h ARG 475 CO 0.89 0.00 0.00 -0.40 -1.51 0.00 0.00 179.97 178.95 3kxx n ASP 476 N -2.65 2.85 -0.70 -3.80 5.68 -1.26 -3.64 116.55 113.04 3kxx n ASP 476 Ca -0.02 -2.00 0.07 0.00 -0.50 0.00 0.00 54.79 52.34 3kxx n ASP 476 Cb 0.27 -0.35 0.14 0.00 -1.14 0.00 0.00 41.12 40.03 3kxx n ASP 476 CO 0.00 0.00 0.00 0.54 -1.33 0.00 0.00 177.20 176.41 3kxx n ARG 477 N 1.06 2.11 -4.06 0.11 5.12 0.17 -4.90 116.66 116.27 3kxx n ARG 477 Ca 0.18 -1.85 -0.33 0.00 -1.93 0.00 0.00 57.85 53.92 3kxx n ARG 477 Cb 0.45 -1.30 -0.15 0.00 -1.16 0.00 0.00 32.46 30.29 3kxx n ARG 477 CO 0.00 0.00 0.00 -1.17 -1.93 0.00 0.00 177.63 174.53 3kxx s LEU 478 N -1.05 3.03 -0.54 0.55 2.96 -1.24 -0.54 118.68 121.85 3kxx s LEU 478 Ca 0.24 -1.09 -0.16 0.00 -0.22 0.00 0.00 54.13 52.89 3kxx s LEU 478 Cb 0.14 -1.55 0.12 0.00 0.50 0.00 0.00 46.19 45.40 3kxx s LEU 478 CO 0.18 -0.13 0.52 -0.69 -1.32 0.00 0.00 176.35 174.92 3kxx s VAL 479 N 1.20 5.16 0.42 1.68 1.01 -0.26 -4.96 120.40 124.65 3kxx s VAL 479 Ca -0.03 -1.40 -0.26 0.00 0.00 0.00 0.00 61.98 60.29 3kxx s VAL 479 Cb -0.17 -4.35 -0.09 0.00 0.00 0.00 0.00 36.38 31.77 3kxx s VAL 479 CO -0.07 -0.89 1.35 -0.76 0.00 0.00 0.00 175.10 174.73 3kxx s LEU 480 N 1.75 4.18 0.00 3.92 1.43 -1.26 -1.87 118.68 126.83 3kxx s LEU 480 Ca 0.04 2.76 0.00 0.00 -1.03 0.00 0.00 54.13 55.91 3kxx s LEU 480 Cb -0.29 -3.90 0.00 0.00 0.03 0.00 0.00 46.19 42.03 3kxx s LEU 480 CO 0.04 -0.96 0.00 0.61 0.23 0.00 0.00 176.35 176.26 3kxx n GLY 481 N 0.63 5.08 3.84 -3.19 0.00 0.11 -4.92 105.19 106.74 3kxx n GLY 481 Ca 0.04 -1.83 -0.31 0.00 0.00 0.00 0.00 46.02 43.92 3kxx n GLY 481 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kxx s LYS 482 N 2.02 3.24 0.50 1.61 -2.85 -1.26 -4.62 119.74 118.39 3kxx s LYS 482 Ca 0.00 0.88 -0.20 0.00 -1.00 0.00 0.00 55.97 55.65 3kxx s LYS 482 Cb 0.00 -2.03 -0.08 0.00 -2.06 0.00 0.00 37.83 33.66 3kxx s LYS 482 CO 0.00 -0.85 1.05 -1.25 0.10 0.00 0.00 175.35 174.40 3kxx s PRO 483 N -5.06 3.69 0.00 1.78 0.04 -1.26 -0.30 135.00 133.90 3kxx s PRO 483 Ca 0.57 1.37 0.10 0.00 0.04 0.00 0.00 61.00 63.09 3kxx s PRO 483 Cb -0.13 -2.08 0.09 0.00 0.04 0.00 0.00 34.50 32.43 3kxx s PRO 483 CO 0.54 -0.52 0.85 1.28 0.04 0.00 0.00 177.00 179.18 3kxx n LEU 484 N -1.12 1.92 0.00 -3.56 4.77 0.19 -4.74 117.00 114.46 3kxx n LEU 484 Ca 0.09 -1.05 0.00 0.00 -0.03 0.00 0.00 56.01 55.02 3kxx n LEU 484 Cb 0.52 -0.01 0.00 0.00 -2.33 0.00 0.00 43.42 41.60 3kxx n LEU 484 CO 0.41 0.38 0.00 0.61 -1.33 0.00 0.00 177.39 177.45 3kxx n GLY 485 N 0.58 3.19 2.93 -0.72 0.00 -1.05 -4.96 105.19 105.16 3kxx n GLY 485 Ca 0.06 -0.96 -0.14 0.00 0.00 0.00 0.00 46.02 44.98 3kxx n GLY 485 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3kxx s GLU 486 N -2.09 0.26 0.14 1.61 2.02 -1.26 -2.28 118.70 117.09 3kxx s GLU 486 Ca 0.00 -0.18 -0.05 0.00 0.02 0.00 0.00 54.97 54.76 3kxx s GLU 486 Cb 0.00 -0.21 -0.02 0.00 0.10 0.00 0.00 34.13 33.99 3kxx s GLU 486 CO 0.00 0.05 0.17 0.20 0.02 0.00 0.00 175.26 175.71 3kxx s GLY 487 N -0.26 0.67 0.35 -1.39 0.00 0.20 -5.01 107.32 101.87 3kxx s GLY 487 Ca -0.01 -1.13 0.26 0.00 0.00 0.00 0.00 44.72 43.84 3kxx s GLY 487 CO -0.00 -1.07 1.78 0.00 0.00 0.00 0.00 173.10 173.80 3kxx h ALA 488 N 2.71 1.00 0.00 3.20 0.00 -2.02 -2.51 119.26 121.64 3kxx h ALA 488 Ca -0.33 0.00 -0.13 0.00 0.00 0.00 0.00 54.91 54.45 3kxx h ALA 488 Cb 1.21 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.98 3kxx h ALA 488 CO 0.54 0.00 -1.68 1.19 0.00 0.00 0.00 179.25 179.30 3kxx n PHE 489 N -2.41 0.54 -2.59 0.00 3.72 -1.26 -4.86 117.46 110.60 3kxx n PHE 489 Ca 0.00 0.17 0.00 0.00 -0.05 0.00 0.00 57.45 57.58 3kxx n PHE 489 Cb 0.16 -0.89 0.00 0.00 -0.94 0.00 0.00 39.48 37.81 3kxx n PHE 489 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 3kxx n GLY 490 N 1.38 -1.30 2.93 1.37 0.00 -0.95 -4.76 105.19 103.86 3kxx n GLY 490 Ca -0.11 -0.92 -0.18 0.00 0.00 0.00 0.00 46.02 44.82 3kxx n GLY 490 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 3kxx s GLN 491 N -0.69 0.58 -0.14 1.61 0.74 0.20 -0.63 119.66 121.33 3kxx s GLN 491 Ca 0.00 -0.14 -0.00 0.00 0.05 0.00 0.00 55.36 55.26 3kxx s GLN 491 Cb 0.00 -0.59 -0.01 0.00 1.10 0.00 0.00 33.01 33.51 3kxx s GLN 491 CO 0.00 0.03 -0.13 0.08 -0.55 0.00 0.00 175.29 174.72 3kxx s VAL 492 N 0.34 3.01 0.06 1.34 1.01 -0.97 -0.73 120.40 124.47 3kxx s VAL 492 Ca -0.04 -0.67 0.06 0.00 0.00 0.00 0.00 61.98 61.33 3kxx s VAL 492 Cb -0.08 -2.27 -0.03 0.00 0.00 0.00 0.00 36.38 34.01 3kxx s VAL 492 CO -0.00 0.52 -0.16 0.68 0.00 0.00 0.00 175.10 176.14 3kxx s VAL 493 N 0.47 1.25 0.60 2.92 -7.23 -0.43 0.57 120.40 118.55 3kxx s VAL 493 Ca -0.09 -1.22 -0.13 0.00 -1.81 0.00 0.00 61.98 58.72 3kxx s VAL 493 Cb -0.16 -1.16 -0.04 0.00 0.56 0.00 0.00 36.38 35.58 3kxx s VAL 493 CO 0.05 -0.08 1.03 -0.22 -0.31 0.00 0.00 175.10 175.56 3kxx s LEU 494 N -1.50 3.33 0.00 1.32 2.96 0.59 -0.47 118.68 124.91 3kxx s LEU 494 Ca 0.01 1.52 -0.08 0.00 -0.22 0.00 0.00 54.13 55.36 3kxx s LEU 494 Cb -0.09 -4.49 0.03 0.00 0.50 0.00 0.00 46.19 42.14 3kxx s LEU 494 CO 0.02 -0.91 0.39 0.00 -1.32 0.00 0.00 176.35 174.53 3kxx n ALA 495 N -2.47 -1.05 -3.72 5.97 0.00 -0.40 0.05 120.51 118.90 3kxx n ALA 495 Ca 0.07 -0.32 -0.18 0.00 0.00 0.00 0.00 53.44 53.01 3kxx n ALA 495 Cb 0.54 0.14 -0.17 0.00 0.00 0.00 0.00 19.45 19.96 3kxx n ALA 495 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 3kxx s GLU 496 N -2.01 0.03 -0.18 0.00 2.02 -0.78 -1.24 118.70 116.54 3kxx s GLU 496 Ca 0.09 0.24 -0.10 0.00 0.02 0.00 0.00 54.97 55.22 3kxx s GLU 496 Cb -0.01 -0.42 -0.05 0.00 0.10 0.00 0.00 34.13 33.75 3kxx s GLU 496 CO 0.01 -0.23 0.15 0.00 0.02 0.00 0.00 175.26 175.21 3kxx s ALA 497 N 1.53 3.71 -0.22 5.21 0.00 -0.46 -1.10 121.76 130.43 3kxx s ALA 497 Ca -0.03 -0.65 -0.16 0.00 0.00 0.00 0.00 51.96 51.12 3kxx s ALA 497 Cb -0.13 -2.16 -0.04 0.00 0.00 0.00 0.00 23.12 20.79 3kxx s ALA 497 CO -0.03 0.24 0.41 0.42 0.00 0.00 0.00 175.76 176.80 3kxx s ILE 498 N 0.11 5.18 -0.55 0.00 1.09 0.30 -1.97 121.20 125.36 3kxx s ILE 498 Ca 0.10 0.70 -0.01 0.00 -1.10 0.00 0.00 60.65 60.35 3kxx s ILE 498 Cb -0.11 -3.74 0.00 0.00 -1.06 0.00 0.00 42.46 37.55 3kxx s ILE 498 CO -0.00 0.22 0.10 0.61 -0.10 0.00 0.00 174.94 175.77 3kxx n GLY 499 N 4.11 0.19 0.29 6.18 0.00 -0.66 -4.90 105.19 110.39 3kxx n GLY 499 Ca -0.08 -0.54 0.11 0.00 0.00 0.00 0.00 46.02 45.52 3kxx n GLY 499 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 3kxx h LEU 500 N -0.23 0.00 -8.90 0.99 3.38 -1.76 -3.37 115.31 105.41 3kxx h LEU 500 Ca -0.17 0.00 -0.62 0.00 0.09 0.00 0.00 57.88 57.18 3kxx h LEU 500 Cb 1.12 0.00 -0.13 0.00 0.09 0.00 0.00 40.66 41.74 3kxx h LEU 500 CO 0.19 0.00 0.03 -0.62 0.09 0.00 0.00 178.44 178.13 3kxx s ASP 501 N -6.71 6.43 0.36 -0.43 -1.08 -1.26 -4.96 116.67 109.02 3kxx s ASP 501 Ca -0.05 0.38 0.14 0.00 -0.52 0.00 0.00 52.55 52.49 3kxx s ASP 501 Cb 0.17 -2.29 0.69 0.00 -1.46 0.00 0.00 42.92 40.03 3kxx s ASP 501 CO 0.65 -0.39 1.79 0.11 0.52 0.00 0.00 175.17 177.85 3kxx h LYS 502 N 8.17 0.00 0.00 4.34 1.79 -2.00 -2.60 116.57 126.27 3kxx h LYS 502 Ca -0.28 0.00 -0.02 0.00 -2.18 0.00 0.00 60.65 58.17 3kxx h LYS 502 Cb 1.13 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 31.78 3kxx h LYS 502 CO 0.75 0.40 -0.08 0.22 -1.08 0.00 0.00 179.45 179.67 3kxx h ASP 503 N 0.00 0.00 -1.70 0.86 3.58 -1.93 -3.36 116.42 113.87 3kxx h ASP 503 Ca -0.00 0.00 -0.36 0.00 0.42 0.00 0.00 57.03 57.08 3kxx h ASP 503 Cb 0.74 0.00 -0.27 0.00 1.72 0.00 0.00 39.33 41.52 3kxx h ASP 503 CO 0.05 0.08 -0.72 -1.59 -2.88 0.00 0.00 179.24 174.18 3kxx s LYS 504 N -3.89 0.94 0.00 0.28 -2.85 -1.00 -5.00 119.74 108.23 3kxx s LYS 504 Ca -0.01 -1.46 0.05 0.00 -1.00 0.00 0.00 55.97 53.55 3kxx s LYS 504 Cb 0.11 -0.71 0.31 0.00 -2.06 0.00 0.00 37.83 35.49 3kxx s LYS 504 CO 0.55 -1.33 0.81 -2.30 0.10 0.00 0.00 175.35 173.19 3kxx n PRO 505 N 3.11 0.16 -0.20 1.78 -0.02 -1.10 -1.79 135.00 136.94 3kxx n PRO 505 Ca 0.22 0.03 0.09 0.00 -2.02 0.00 0.00 63.50 61.81 3kxx n PRO 505 Cb 0.51 -1.50 0.19 0.00 -0.02 0.00 0.00 33.50 32.69 3kxx n PRO 505 CO 0.00 0.00 0.00 0.09 1.98 0.00 0.00 175.50 177.57 3kxx n ASN 506 N -1.03 3.18 -4.75 2.55 3.02 -1.26 -3.29 115.26 113.68 3kxx n ASN 506 Ca 0.04 -1.92 -0.37 0.00 -0.03 0.00 0.00 54.58 52.29 3kxx n ASN 506 Cb 0.02 -0.26 -0.06 0.00 -0.61 0.00 0.00 39.78 38.87 3kxx n ASN 506 CO 0.00 0.00 0.00 -0.60 -2.62 0.00 0.00 177.26 174.04 3kxx s ARG 507 N -1.14 4.21 0.04 3.52 6.06 -0.74 -4.88 118.95 126.01 3kxx s ARG 507 Ca 0.32 0.26 -0.08 0.00 -2.50 0.00 0.00 55.73 53.73 3kxx s ARG 507 Cb 0.18 -3.39 -0.05 0.00 0.06 0.00 0.00 34.95 31.75 3kxx s ARG 507 CO 0.24 0.30 0.33 0.08 -2.50 0.00 0.00 175.30 173.75 3kxx s VAL 508 N 0.23 5.21 -0.04 7.11 1.01 -1.26 -1.65 120.40 131.00 3kxx s VAL 508 Ca 0.21 0.31 0.03 0.00 0.00 0.00 0.00 61.98 62.52 3kxx s VAL 508 Cb -0.14 -3.60 0.01 0.00 0.00 0.00 0.00 36.38 32.64 3kxx s VAL 508 CO 0.07 0.34 -0.11 -0.89 0.00 0.00 0.00 175.10 174.51 3kxx s THR 509 N -1.34 1.00 -0.25 3.92 2.01 -0.83 -4.99 115.64 115.17 3kxx s THR 509 Ca 0.30 -0.45 -0.27 0.00 0.31 0.00 0.00 61.69 61.57 3kxx s THR 509 Cb -0.14 -0.90 0.01 0.00 0.01 0.00 0.00 72.50 71.48 3kxx s THR 509 CO 0.17 0.31 0.97 -0.75 -0.69 0.00 0.00 174.62 174.63 3kxx s LYS 510 N 0.35 4.20 0.30 4.92 2.20 -1.26 -1.36 119.74 129.09 3kxx s LYS 510 Ca -0.07 1.17 0.03 0.00 -0.36 0.00 0.00 55.97 56.74 3kxx s LYS 510 Cb -0.12 -3.65 -0.06 0.00 -1.51 0.00 0.00 37.83 32.49 3kxx s LYS 510 CO 0.02 -0.62 0.05 0.14 -0.36 0.00 0.00 175.35 174.58 3kxx s VAL 511 N 3.12 1.05 -0.14 4.02 -7.23 -0.37 -4.18 120.40 116.66 3kxx s VAL 511 Ca 0.41 -2.01 -0.00 0.00 -1.81 0.00 0.00 61.98 58.56 3kxx s VAL 511 Cb -0.15 -2.69 -0.01 0.00 0.56 0.00 0.00 36.38 34.09 3kxx s VAL 511 CO 0.08 -0.06 -0.13 0.00 -0.31 0.00 0.00 175.10 174.68 3kxx s ALA 512 N -3.40 2.61 -0.17 1.32 0.00 -0.87 -1.27 121.76 119.96 3kxx s ALA 512 Ca 0.35 -0.94 -0.06 0.00 0.00 0.00 0.00 51.96 51.32 3kxx s ALA 512 Cb 0.08 -1.25 -0.03 0.00 0.00 0.00 0.00 23.12 21.92 3kxx s ALA 512 CO 0.14 0.14 0.01 0.08 0.00 0.00 0.00 175.76 176.14 3kxx s VAL 513 N 0.52 4.32 -0.25 0.00 1.01 0.38 -1.52 120.40 124.86 3kxx s VAL 513 Ca -0.09 -0.20 -0.10 0.00 0.00 0.00 0.00 61.98 61.60 3kxx s VAL 513 Cb -0.16 -2.93 -0.04 0.00 0.00 0.00 0.00 36.38 33.25 3kxx s VAL 513 CO 0.04 0.47 0.14 -0.54 0.00 0.00 0.00 175.10 175.21 3kxx s LYS 514 N 0.44 3.92 0.23 2.72 1.02 0.06 -1.32 119.74 126.82 3kxx s LYS 514 Ca -0.00 -0.34 -0.01 0.00 0.02 0.00 0.00 55.97 55.64 3kxx s LYS 514 Cb -0.13 -3.50 -0.03 0.00 -0.52 0.00 0.00 37.83 33.64 3kxx s LYS 514 CO 0.02 -0.06 0.19 0.00 -0.92 0.00 0.00 175.35 174.57 3kxx s MET 515 N 1.37 1.33 0.43 1.68 0.23 0.09 -1.82 119.30 122.62 3kxx s MET 515 Ca 0.07 -1.67 0.03 0.00 -1.03 0.00 0.00 55.69 53.09 3kxx s MET 515 Cb -0.15 0.30 0.00 0.00 -1.53 0.00 0.00 34.83 33.45 3kxx s MET 515 CO 0.06 -0.46 0.62 -0.51 -2.03 0.00 0.00 175.02 172.70 3kxx s LEU 516 N -3.19 3.69 0.40 0.18 1.43 -1.26 0.60 118.68 120.53 3kxx s LEU 516 Ca 0.38 0.02 0.05 0.00 -1.03 0.00 0.00 54.13 53.55 3kxx s LEU 516 Cb 0.05 -2.94 -0.00 0.00 0.03 0.00 0.00 46.19 43.34 3kxx s LEU 516 CO 0.15 -0.70 0.57 -0.54 0.23 0.00 0.00 176.35 176.05 3kxx s LYS 517 N -4.45 3.00 0.54 1.70 1.02 -1.26 -4.68 119.74 115.61 3kxx s LYS 517 Ca 0.49 -0.89 0.36 0.00 0.02 0.00 0.00 55.97 55.96 3kxx s LYS 517 Cb -0.10 -2.71 1.84 0.00 -0.52 0.00 0.00 37.83 36.34 3kxx s LYS 517 CO 0.35 -0.15 2.10 0.66 -0.92 0.00 0.00 175.35 177.40 3kxx h SER 518 N 0.65 0.00 -0.70 2.83 4.64 -2.03 -0.22 113.55 118.72 3kxx h SER 518 Ca -0.45 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.87 3kxx h SER 518 Cb 1.26 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.35 3kxx h SER 518 CO 0.53 0.00 0.00 -0.90 -0.87 0.00 0.00 176.83 175.59 3kxx n ASP 519 N -2.86 4.27 -4.71 4.97 5.68 -1.26 -5.00 116.55 117.65 3kxx n ASP 519 Ca -0.01 -2.17 -0.34 0.00 -0.50 0.00 0.00 54.79 51.76 3kxx n ASP 519 Cb 0.13 -0.52 0.11 0.00 -1.14 0.00 0.00 41.12 39.69 3kxx n ASP 519 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 3kxx s ALA 520 N -1.31 2.01 0.51 2.12 0.00 -0.10 -5.04 121.76 119.95 3kxx s ALA 520 Ca 0.50 0.96 0.06 0.00 0.00 0.00 0.00 51.96 53.48 3kxx s ALA 520 Cb 0.28 -3.51 0.02 0.00 0.00 0.00 0.00 23.12 19.91 3kxx s ALA 520 CO 0.30 -2.07 0.36 0.95 0.00 0.00 0.00 175.76 175.30 3kxx s THR 521 N -1.91 1.83 0.17 0.00 -4.23 -1.26 -5.00 115.64 105.24 3kxx s THR 521 Ca 0.76 -1.52 -0.14 0.00 -1.18 0.00 0.00 61.69 59.61 3kxx s THR 521 Cb -0.31 -2.35 0.06 0.00 1.34 0.00 0.00 72.50 71.24 3kxx s THR 521 CO 0.47 0.00 1.77 -0.33 -0.54 0.00 0.00 174.62 175.99 3kxx h GLU 522 N 0.88 0.38 -0.45 3.99 5.08 -2.00 -2.39 114.58 120.06 3kxx h GLU 522 Ca -0.38 -0.02 0.04 0.00 -1.00 0.00 0.00 59.36 58.00 3kxx h GLU 522 Cb 1.29 -0.09 -0.04 0.00 0.50 0.00 0.00 28.75 30.42 3kxx h GLU 522 CO 0.59 0.25 0.21 -0.22 -1.00 0.00 0.00 179.01 178.85 3kxx h LYS 523 N 0.39 0.41 -0.77 2.33 1.63 -1.99 -1.47 116.57 117.11 3kxx h LYS 523 Ca 0.20 -0.02 0.14 0.00 -0.85 0.00 0.00 60.65 60.12 3kxx h LYS 523 Cb 0.16 -0.09 -0.05 0.00 -0.60 0.00 0.00 32.23 31.64 3kxx h LYS 523 CO -0.18 0.27 0.51 -0.44 -3.45 0.00 0.00 179.45 176.17 3kxx h ASP 524 N 0.43 0.44 -0.07 4.20 5.19 -1.74 -0.13 116.42 124.73 3kxx h ASP 524 Ca 0.20 0.02 -0.22 0.00 -0.62 0.00 0.00 57.03 56.41 3kxx h ASP 524 Cb 0.13 -0.06 0.01 0.00 0.18 0.00 0.00 39.33 39.59 3kxx h ASP 524 CO -0.16 0.23 -0.82 0.25 -3.12 0.00 0.00 179.24 175.63 3kxx h LEU 525 N 0.47 0.85 -1.00 1.55 5.85 -0.95 -2.67 115.31 119.39 3kxx h LEU 525 Ca 0.38 -0.69 -0.06 0.00 0.84 0.00 0.00 57.88 58.35 3kxx h LEU 525 Cb 0.80 -0.25 -0.02 0.00 0.37 0.00 0.00 40.66 41.55 3kxx h LEU 525 CO -0.13 1.41 0.01 0.77 -0.34 0.00 0.00 178.44 180.16 3kxx h SER 526 N 0.36 0.69 0.02 1.25 4.64 -0.59 -1.50 113.55 118.42 3kxx h SER 526 Ca -0.08 -0.15 -0.00 0.00 -0.47 0.00 0.00 61.79 61.08 3kxx h SER 526 Cb 1.47 -0.18 0.00 0.00 -0.31 0.00 0.00 62.40 63.37 3kxx h SER 526 CO 0.16 0.75 -0.01 0.44 -0.87 0.00 0.00 176.83 177.31 3kxx h ASP 527 N 0.69 -0.02 -0.53 4.97 5.19 -1.10 0.39 116.42 126.01 3kxx h ASP 527 Ca 0.14 -0.23 0.02 0.00 -0.62 0.00 0.00 57.03 56.35 3kxx h ASP 527 Cb 0.41 0.00 -0.03 0.00 0.18 0.00 0.00 39.33 39.89 3kxx h ASP 527 CO 0.01 0.22 0.35 0.25 -3.12 0.00 0.00 179.24 176.95 3kxx h LEU 528 N -0.26 0.55 -0.06 1.55 5.85 -1.28 0.12 115.31 121.79 3kxx h LEU 528 Ca -0.00 -0.01 -0.25 0.00 0.84 0.00 0.00 57.88 58.46 3kxx h LEU 528 Cb 0.25 -0.13 0.00 0.00 0.37 0.00 0.00 40.66 41.15 3kxx h LEU 528 CO 0.00 0.38 -1.06 0.40 -0.34 0.00 0.00 178.44 177.82 3kxx h ILE 529 N 0.64 1.44 -0.56 4.05 2.04 -1.06 -3.02 117.51 121.05 3kxx h ILE 529 Ca 0.21 -2.69 -0.11 0.00 1.00 0.00 0.00 64.86 63.27 3kxx h ILE 529 Cb 0.05 2.63 -0.02 0.00 -0.74 0.00 0.00 36.82 38.74 3kxx h ILE 529 CO -0.05 0.79 -0.09 -1.28 0.00 0.00 0.00 178.15 177.52 3kxx h SER 530 N 0.16 1.04 0.07 1.72 0.87 0.61 -2.28 113.55 115.76 3kxx h SER 530 Ca -0.10 -0.34 -0.06 0.00 -1.23 0.00 0.00 61.79 60.06 3kxx h SER 530 Cb 1.73 -0.28 -0.01 0.00 -0.44 0.00 0.00 62.40 63.40 3kxx h SER 530 CO 0.18 1.14 -0.19 -0.08 -0.53 0.00 0.00 176.83 177.35 3kxx h GLU 531 N 0.93 0.23 0.27 2.24 4.81 -0.83 -0.73 114.58 121.50 3kxx h GLU 531 Ca 0.15 -0.06 -0.01 0.00 -0.13 0.00 0.00 59.36 59.30 3kxx h GLU 531 Cb 0.66 -0.03 0.00 0.00 0.63 0.00 0.00 28.75 30.02 3kxx h GLU 531 CO 0.05 0.42 -0.13 1.98 -0.73 0.00 0.00 179.01 180.59 3kxx h MET 532 N 0.21 -0.35 -0.33 1.92 4.05 -1.33 -2.38 114.93 116.72 3kxx h MET 532 Ca 0.04 0.02 -0.04 0.00 -0.28 0.00 0.00 59.70 59.44 3kxx h MET 532 Cb 0.46 0.08 -0.02 0.00 -0.80 0.00 0.00 31.60 31.32 3kxx h MET 532 CO 0.03 0.00 0.02 0.93 0.23 0.00 0.00 176.91 178.12 3kxx h GLU 533 N -0.84 0.50 -0.42 0.39 4.39 -1.38 -2.60 114.58 114.63 3kxx h GLU 533 Ca -0.04 -0.10 -0.12 0.00 0.34 0.00 0.00 59.36 59.45 3kxx h GLU 533 Cb 0.51 -0.08 -0.01 0.00 -0.10 0.00 0.00 28.75 29.07 3kxx h GLU 533 CO 0.06 0.52 -0.21 1.98 -1.16 0.00 0.00 179.01 180.20 3kxx h MET 534 N 0.48 0.84 0.00 2.33 4.05 -1.16 -2.75 114.93 118.72 3kxx h MET 534 Ca 0.11 -0.34 0.00 0.00 -0.28 0.00 0.00 59.70 59.19 3kxx h MET 534 Cb 0.29 -0.04 0.00 0.00 -0.80 0.00 0.00 31.60 31.05 3kxx h MET 534 CO 0.01 0.97 0.00 -1.33 0.23 0.00 0.00 176.91 176.79 3kxx n MET 535 N -4.11 0.15 0.13 0.39 2.81 -0.90 -2.28 117.12 113.30 3kxx n MET 535 Ca 0.00 0.30 -0.22 0.00 -1.81 0.00 0.00 57.70 55.98 3kxx n MET 535 Cb 0.44 -1.74 -0.15 0.00 -0.71 0.00 0.00 33.22 31.06 3kxx n MET 535 CO 0.00 0.00 0.00 0.87 1.51 0.00 0.00 175.97 178.35 3kxx h LYS 536 N 0.00 0.47 0.06 0.03 1.57 -1.32 -3.27 116.57 114.12 3kxx h LYS 536 Ca 0.00 -0.78 -0.00 0.00 -1.87 0.00 0.00 60.65 58.00 3kxx h LYS 536 Cb 0.42 0.29 0.00 0.00 0.08 0.00 0.00 32.23 33.02 3kxx h LYS 536 CO 0.00 1.37 -0.03 0.52 -0.57 0.00 0.00 179.45 180.74 3kxx h MET 537 N 0.14 -0.08 -1.03 3.15 2.86 -1.49 -3.25 114.93 115.23 3kxx h MET 537 Ca -0.21 0.01 0.28 0.00 -2.06 0.00 0.00 59.70 57.72 3kxx h MET 537 Cb 2.08 0.02 -0.06 0.00 0.06 0.00 0.00 31.60 33.70 3kxx h MET 537 CO 0.25 0.48 0.71 0.82 1.06 0.00 0.00 176.91 180.24 3kxx h ILE 538 N -0.72 0.51 0.00 -1.22 2.04 -1.61 -3.47 117.51 113.04 3kxx h ILE 538 Ca -0.01 -0.06 0.00 0.00 1.00 0.00 0.00 64.86 65.80 3kxx h ILE 538 Cb 0.60 0.33 0.00 0.00 -0.74 0.00 0.00 36.82 37.01 3kxx h ILE 538 CO 0.01 0.03 0.00 0.61 0.00 0.00 0.00 178.15 178.80 3kxx n GLY 539 N -1.64 -1.04 3.26 5.37 0.00 -1.23 -4.91 105.19 105.00 3kxx n GLY 539 Ca 0.23 -1.49 -0.28 0.00 0.00 0.00 0.00 46.02 44.48 3kxx n GLY 539 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kxx s LYS 540 N 0.00 1.81 -0.06 1.61 -2.85 -1.26 -4.81 119.74 114.18 3kxx s LYS 540 Ca 0.00 -0.84 -0.15 0.00 -1.00 0.00 0.00 55.97 53.98 3kxx s LYS 540 Cb 0.00 -1.78 0.03 0.00 -2.06 0.00 0.00 37.83 34.02 3kxx s LYS 540 CO 0.00 0.48 0.34 -1.58 0.10 0.00 0.00 175.35 174.70 3kxx s HIS 541 N -0.57 -0.27 -0.91 1.78 2.46 -1.26 -5.03 115.29 111.48 3kxx s HIS 541 Ca 0.09 0.54 0.03 0.00 0.47 0.00 0.00 55.06 56.19 3kxx s HIS 541 Cb -0.09 0.12 0.15 0.00 -0.13 0.00 0.00 32.58 32.64 3kxx s HIS 541 CO -0.00 -0.33 1.09 0.36 -2.47 0.00 0.00 174.74 173.38 3kxx n LYS 542 N 1.80 0.02 -0.67 2.88 2.85 -1.26 -2.06 118.16 121.71 3kxx n LYS 542 Ca -0.19 0.51 0.03 0.00 -1.05 0.00 0.00 58.31 57.61 3kxx n LYS 542 Cb 0.57 -1.55 0.21 0.00 -0.65 0.00 0.00 35.03 33.60 3kxx n LYS 542 CO 0.00 0.00 0.00 0.09 -0.05 0.00 0.00 177.40 177.44 3kxx n ASN 543 N -1.59 1.94 -3.72 -5.58 4.13 -1.26 -4.77 115.26 104.42 3kxx n ASN 543 Ca -0.00 -3.88 -0.14 0.00 1.68 0.00 0.00 54.58 52.24 3kxx n ASN 543 Cb 0.01 -0.56 -0.09 0.00 -1.54 0.00 0.00 39.78 37.60 3kxx n ASN 543 CO 0.00 0.00 0.00 0.27 0.28 0.00 0.00 177.26 177.81 3kxx s ILE 544 N -3.26 0.03 -0.46 2.41 -4.36 -0.88 -0.72 121.20 113.96 3kxx s ILE 544 Ca 0.40 -0.21 -0.27 0.00 -0.26 0.00 0.00 60.65 60.31 3kxx s ILE 544 Cb 0.38 -0.66 -0.02 0.00 1.25 0.00 0.00 42.46 43.41 3kxx s ILE 544 CO -0.05 -0.12 1.87 -0.63 0.24 0.00 0.00 174.94 176.25 3kxx s ILE 545 N -0.64 3.39 0.31 8.37 -1.09 -0.23 -4.58 121.20 126.73 3kxx s ILE 545 Ca -0.07 0.33 -0.27 0.00 -2.23 0.00 0.00 60.65 58.41 3kxx s ILE 545 Cb -0.04 -3.72 -0.10 0.00 -1.58 0.00 0.00 42.46 37.03 3kxx s ILE 545 CO 0.03 -0.58 0.97 0.20 -1.23 0.00 0.00 174.94 174.33 3kxx s ASN 546 N 7.39 7.31 0.02 3.58 0.01 -1.26 -4.81 114.94 127.19 3kxx s ASN 546 Ca 0.76 1.92 -0.30 0.00 -0.71 0.00 0.00 52.86 54.52 3kxx s ASN 546 Cb -0.18 -2.59 -0.05 0.00 0.41 0.00 0.00 41.25 38.85 3kxx s ASN 546 CO 0.28 -0.09 1.14 -0.22 -1.51 0.00 0.00 177.10 176.70 3kxx s LEU 547 N -1.93 4.35 -0.09 0.60 2.96 -1.26 -1.94 118.68 121.37 3kxx s LEU 547 Ca 0.49 1.89 0.18 0.00 -0.22 0.00 0.00 54.13 56.47 3kxx s LEU 547 Cb -0.21 -3.57 -0.27 0.00 0.50 0.00 0.00 46.19 42.63 3kxx s LEU 547 CO 0.27 -0.44 0.27 0.18 -1.32 0.00 0.00 176.35 175.31 3kxx n LEU 548 N 4.15 0.00 0.00 -0.68 4.77 0.14 -4.96 117.00 120.41 3kxx n LEU 548 Ca 0.09 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.07 3kxx n LEU 548 Cb 0.47 0.20 0.00 0.00 -2.33 0.00 0.00 43.42 41.76 3kxx n LEU 548 CO 0.55 0.20 0.00 0.61 -1.33 0.00 0.00 177.39 177.42 3kxx n GLY 549 N 1.60 -0.75 3.53 -0.72 0.00 -1.04 -4.99 105.19 102.82 3kxx n GLY 549 Ca -0.15 -1.28 -0.10 0.00 0.00 0.00 0.00 46.02 44.49 3kxx n GLY 549 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kxx s ALA 550 N -2.00 -1.11 -0.33 4.61 0.00 -0.29 0.04 121.76 122.69 3kxx s ALA 550 Ca 0.00 -0.07 0.04 0.00 0.00 0.00 0.00 51.96 51.93 3kxx s ALA 550 Cb 0.00 0.85 0.09 0.00 0.00 0.00 0.00 23.12 24.06 3kxx s ALA 550 CO 0.00 -0.81 0.03 0.00 0.00 0.00 0.00 175.76 174.98 3kxx n THR 552 N 4.30 1.17 -2.52 0.00 -2.24 -1.26 -1.57 114.28 112.15 3kxx n THR 552 Ca 0.01 -0.43 -0.38 0.00 -2.27 0.00 0.00 64.05 60.99 3kxx n THR 552 Cb 0.42 -1.30 -0.04 0.00 -2.10 0.00 0.00 70.33 67.31 3kxx n THR 552 CO 0.00 0.00 0.00 -1.10 -0.57 0.00 0.00 175.07 173.40 3kxx s GLN 553 N -2.41 4.36 -0.52 -0.78 -1.52 -1.26 -4.48 119.66 113.05 3kxx s GLN 553 Ca -0.28 1.62 -0.29 0.00 -1.95 0.00 0.00 55.36 54.46 3kxx s GLN 553 Cb 0.08 -2.81 0.04 0.00 -0.22 0.00 0.00 33.01 30.11 3kxx s GLN 553 CO 0.46 0.01 0.65 -0.25 -0.25 0.00 0.00 175.29 175.91 3kxx n ASP 554 N 0.45 -5.66 0.00 5.90 8.00 -1.26 -4.87 116.55 119.11 3kxx n ASP 554 Ca 0.02 -0.24 0.00 0.00 0.71 0.00 0.00 54.79 55.28 3kxx n ASP 554 Cb 0.48 -2.07 0.00 0.00 -0.02 0.00 0.00 41.12 39.50 3kxx n ASP 554 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3kxx n GLY 555 N -0.49 0.94 3.76 0.44 0.00 -1.26 -5.10 105.19 103.48 3kxx n GLY 555 Ca -0.11 -2.00 -0.37 0.00 0.00 0.00 0.00 46.02 43.55 3kxx n GLY 555 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3kxx s PRO 556 N -1.30 3.35 -0.09 1.61 0.04 -1.26 -4.93 135.00 132.42 3kxx s PRO 556 Ca 0.00 1.84 -0.30 0.00 0.04 0.00 0.00 61.00 62.58 3kxx s PRO 556 Cb 0.00 -2.17 -0.03 0.00 0.04 0.00 0.00 34.50 32.34 3kxx s PRO 556 CO 0.00 -0.90 1.21 -1.17 0.04 0.00 0.00 177.00 176.18 3kxx s LEU 557 N -3.55 4.24 -0.20 -3.56 2.96 -1.26 -4.68 118.68 112.64 3kxx s LEU 557 Ca 0.71 1.76 0.01 0.00 -0.22 0.00 0.00 54.13 56.39 3kxx s LEU 557 Cb -0.30 -3.55 0.03 0.00 0.50 0.00 0.00 46.19 42.87 3kxx s LEU 557 CO 0.35 -0.63 -0.15 -0.31 -1.32 0.00 0.00 176.35 174.28 3kxx s TYR 558 N 2.61 2.75 -0.37 5.38 4.12 -0.61 -4.52 117.35 126.70 3kxx s TYR 558 Ca 0.55 -1.74 -0.13 0.00 0.02 0.00 0.00 57.07 55.77 3kxx s TYR 558 Cb -0.23 -1.83 0.01 0.00 -1.52 0.00 0.00 41.96 38.39 3kxx s TYR 558 CO 0.19 -0.80 0.24 0.08 0.02 0.00 0.00 175.55 175.29 3kxx s VAL 559 N 1.29 5.00 -0.29 0.71 1.01 -0.75 -0.90 120.40 126.47 3kxx s VAL 559 Ca 0.01 -0.58 -0.17 0.00 0.00 0.00 0.00 61.98 61.23 3kxx s VAL 559 Cb -0.15 -3.70 -0.03 0.00 0.00 0.00 0.00 36.38 32.50 3kxx s VAL 559 CO -0.10 -0.17 0.46 -0.63 0.00 0.00 0.00 175.10 174.66 3kxx s ILE 560 N 1.65 5.10 0.33 2.22 1.01 0.11 -0.76 121.20 130.86 3kxx s ILE 560 Ca 0.04 0.63 0.03 0.00 0.00 0.00 0.00 60.65 61.36 3kxx s ILE 560 Cb -0.18 -3.81 -0.05 0.00 0.01 0.00 0.00 42.46 38.42 3kxx s ILE 560 CO 0.09 0.04 0.08 0.68 0.00 0.00 0.00 174.94 175.83 3kxx s VAL 561 N 2.23 0.97 0.70 2.92 -7.23 -0.58 -0.69 120.40 118.73 3kxx s VAL 561 Ca 0.18 -2.00 -0.16 0.00 -1.81 0.00 0.00 61.98 58.19 3kxx s VAL 561 Cb -0.16 -2.67 0.02 0.00 0.56 0.00 0.00 36.38 34.13 3kxx s VAL 561 CO 0.10 0.00 1.23 -0.62 -0.31 0.00 0.00 175.10 175.50 3kxx n GLU 562 N -0.70 0.78 -3.60 4.82 1.02 -0.82 -2.05 120.64 120.08 3kxx n GLU 562 Ca -0.03 0.33 -0.37 0.00 -0.02 0.00 0.00 57.16 57.07 3kxx n GLU 562 Cb 0.66 -2.46 -0.09 0.00 -0.02 0.00 0.00 31.44 29.52 3kxx n GLU 562 CO 0.00 0.00 0.00 -0.47 1.18 0.00 0.00 177.13 177.84 3kxx s TYR 563 N -1.64 3.32 -0.45 -0.32 5.04 -1.26 -4.39 117.35 117.64 3kxx s TYR 563 Ca 0.79 0.29 -0.12 0.00 -2.44 0.00 0.00 57.07 55.59 3kxx s TYR 563 Cb -0.35 -2.33 0.08 0.00 0.35 0.00 0.00 41.96 39.70 3kxx s TYR 563 CO 0.44 0.02 0.33 0.00 -1.34 0.00 0.00 175.55 175.01 3kxx s ALA 564 N 1.19 3.43 -1.44 3.97 0.00 -1.26 -4.83 121.76 122.82 3kxx s ALA 564 Ca 0.10 -2.14 0.16 0.00 0.00 0.00 0.00 51.96 50.08 3kxx s ALA 564 Cb -0.14 -2.87 0.83 0.00 0.00 0.00 0.00 23.12 20.94 3kxx s ALA 564 CO 0.06 -1.69 1.47 -1.13 0.00 0.00 0.00 175.76 174.47 3kxx n SER 565 N 5.06 0.00 -0.64 0.00 3.41 -1.24 -3.34 113.62 116.88 3kxx n SER 565 Ca -0.11 0.04 0.06 0.00 -0.26 0.00 0.00 58.87 58.59 3kxx n SER 565 Cb 0.43 -0.28 0.20 0.00 -0.26 0.00 0.00 64.21 64.30 3kxx n SER 565 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 3kxx n LYS 566 N -1.28 1.89 0.00 4.33 5.02 0.57 -4.86 118.16 123.83 3kxx n LYS 566 Ca 0.08 -2.93 0.00 0.00 -2.02 0.00 0.00 58.31 53.44 3kxx n LYS 566 Cb 0.13 -1.69 0.00 0.00 -0.02 0.00 0.00 35.03 33.45 3kxx n LYS 566 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3kxx n GLY 567 N -1.07 -0.44 3.90 0.72 0.00 -1.21 -4.52 105.19 102.58 3kxx n GLY 567 Ca 0.22 -1.01 -0.28 0.00 0.00 0.00 0.00 46.02 44.95 3kxx n GLY 567 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kxx s ASN 568 N -4.00 5.45 0.27 1.61 2.20 -1.26 -0.32 114.94 118.89 3kxx s ASN 568 Ca 0.00 0.85 -0.03 0.00 -0.94 0.00 0.00 52.86 52.74 3kxx s ASN 568 Cb 0.00 -1.73 0.34 0.00 -2.00 0.00 0.00 41.25 37.86 3kxx s ASN 568 CO 0.00 -1.23 1.83 0.25 -2.94 0.00 0.00 177.10 175.01 3kxx h LEU 569 N -0.41 0.88 0.43 3.54 5.85 0.17 0.99 115.31 126.77 3kxx h LEU 569 Ca -0.45 -0.13 -0.01 0.00 0.84 0.00 0.00 57.88 58.12 3kxx h LEU 569 Cb 1.26 -0.23 -0.01 0.00 0.37 0.00 0.00 40.66 42.05 3kxx h LEU 569 CO 0.62 0.81 -0.31 -0.09 -0.34 0.00 0.00 178.44 179.13 3kxx h ARG 570 N 0.94 -0.70 0.11 1.25 2.43 -1.83 0.06 114.38 116.64 3kxx h ARG 570 Ca 0.22 0.05 -0.01 0.00 -0.81 0.00 0.00 59.98 59.43 3kxx h ARG 570 Cb 0.22 0.16 0.00 0.00 -0.42 0.00 0.00 29.97 29.93 3kxx h ARG 570 CO -0.02 -0.47 -0.05 0.93 -1.51 0.00 0.00 179.97 178.86 3kxx h GLU 571 N -0.73 -0.14 -0.80 0.20 5.08 -1.88 -1.87 114.58 114.45 3kxx h GLU 571 Ca -0.04 0.01 0.19 0.00 -1.00 0.00 0.00 59.36 58.52 3kxx h GLU 571 Cb 0.62 0.03 -0.12 0.00 0.50 0.00 0.00 28.75 29.78 3kxx h GLU 571 CO 0.01 -0.00 0.20 -0.92 -1.00 0.00 0.00 179.01 177.30 3kxx h TYR 572 N -0.24 0.31 -0.17 4.33 3.20 -0.66 -1.21 116.97 122.52 3kxx h TYR 572 Ca -0.01 0.05 -0.10 0.00 3.14 0.00 0.00 58.73 61.80 3kxx h TYR 572 Cb 0.20 -0.01 -0.00 0.00 1.54 0.00 0.00 36.73 38.46 3kxx h TYR 572 CO -0.04 -0.13 -0.29 -0.07 -1.64 0.00 0.00 178.16 175.99 3kxx h LEU 573 N 0.25 0.55 -1.76 2.82 3.38 -0.75 -3.19 115.31 116.61 3kxx h LEU 573 Ca 0.47 -0.53 -0.01 0.00 0.09 0.00 0.00 57.88 57.90 3kxx h LEU 573 Cb 0.87 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 41.46 3kxx h LEU 573 CO -0.57 0.98 -0.05 1.56 0.09 0.00 0.00 178.44 180.44 3kxx h GLN 574 N 0.14 0.00 0.01 1.13 4.20 -0.87 -2.96 115.11 116.76 3kxx h GLN 574 Ca 0.01 0.00 -0.22 0.00 0.06 0.00 0.00 58.65 58.50 3kxx h GLN 574 Cb 0.87 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.65 3kxx h GLN 574 CO 0.07 0.05 -0.95 0.00 -0.67 0.00 0.00 178.83 177.33 3kxx h ALA 575 N 1.95 0.39 -1.67 3.87 0.00 -1.23 -3.46 119.26 119.11 3kxx h ALA 575 Ca -0.00 -0.73 -0.45 0.00 0.00 0.00 0.00 54.91 53.73 3kxx h ALA 575 Cb 0.43 -0.04 0.06 0.00 0.00 0.00 0.00 17.79 18.24 3kxx h ALA 575 CO 0.01 0.87 0.03 1.03 0.00 0.00 0.00 179.25 181.19 3kxx s ARG 576 N -3.19 2.21 0.00 0.00 0.52 -1.12 -5.08 118.95 112.29 3kxx s ARG 576 Ca -0.05 -0.88 -0.19 0.00 -0.52 0.00 0.00 55.73 54.09 3kxx s ARG 576 Cb 0.09 -2.41 -0.06 0.00 0.52 0.00 0.00 34.95 33.09 3kxx s ARG 576 CO 0.85 -1.01 0.54 -2.00 0.02 0.00 0.00 175.30 173.70 3kxx s GLU 577 N -4.93 4.23 0.78 3.54 2.12 -1.26 -4.96 118.70 118.22 3kxx s GLU 577 Ca 0.61 0.65 -0.15 0.00 0.36 0.00 0.00 54.97 56.44 3kxx s GLU 577 Cb -0.08 -3.31 0.03 0.00 0.26 0.00 0.00 34.13 31.03 3kxx s GLU 577 CO 0.41 0.47 0.89 -2.30 -0.54 0.00 0.00 175.26 174.19 3kxx n PRO 578 N 2.42 0.25 0.11 4.30 -0.02 -1.26 -1.65 135.00 139.14 3kxx n PRO 578 Ca -0.09 0.14 0.03 0.00 -2.02 0.00 0.00 63.50 61.57 3kxx n PRO 578 Cb 0.51 -2.17 0.42 0.00 -0.02 0.00 0.00 33.50 32.24 3kxx n PRO 578 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 3kxx h PRO 579 N -0.68 0.28 -6.19 0.52 0.11 -1.90 -3.42 132.00 120.72 3kxx h PRO 579 Ca -0.46 -0.05 -0.64 0.00 0.11 0.00 0.00 66.00 64.96 3kxx h PRO 579 Cb 1.32 -0.05 0.12 0.00 0.11 0.00 0.00 31.00 32.50 3kxx h PRO 579 CO 0.44 0.34 -0.36 0.41 -0.21 0.00 0.00 178.00 178.62 3kxx n GLY 580 N -1.05 -1.38 0.21 -0.55 0.00 -1.26 -4.89 105.19 96.27 3kxx n GLY 580 Ca -0.00 0.26 -0.03 0.00 0.00 0.00 0.00 46.02 46.24 3kxx n GLY 580 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 3kxx h LEU 581 N 1.18 0.37 -2.01 0.99 5.85 -2.00 -3.18 115.31 116.51 3kxx h LEU 581 Ca -0.34 -0.15 0.15 0.00 0.84 0.00 0.00 57.88 58.38 3kxx h LEU 581 Cb 1.41 -0.10 -0.02 0.00 0.37 0.00 0.00 40.66 42.31 3kxx h LEU 581 CO 0.56 0.71 0.38 1.05 -0.34 0.00 0.00 178.44 180.81 3kxx h GLU 582 N 0.30 0.00 0.00 1.25 9.09 -1.97 -1.59 114.58 121.66 3kxx h GLU 582 Ca 0.03 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.44 3kxx h GLU 582 Cb 0.79 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.89 3kxx h GLU 582 CO 0.06 0.00 0.00 0.66 0.05 0.00 0.00 179.01 179.78 3kxx n TYR 583 N -4.29 0.00 0.20 2.06 4.02 -1.20 -1.74 117.16 116.21 3kxx n TYR 583 Ca 0.09 0.00 0.12 0.00 -0.01 0.00 0.00 57.90 58.10 3kxx n TYR 583 Cb 0.60 -0.17 0.13 0.00 -0.02 0.00 0.00 39.34 39.88 3kxx n TYR 583 CO 0.00 0.00 0.00 0.66 -1.01 0.00 0.00 176.86 176.51 3kxx h SER 584 N 0.00 0.00 0.91 7.72 4.64 -1.53 -3.24 113.55 122.05 3kxx h SER 584 Ca 0.00 -0.00 -0.09 0.00 -0.47 0.00 0.00 61.79 61.23 3kxx h SER 584 Cb 0.05 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.13 3kxx h SER 584 CO 0.00 0.00 -0.41 1.88 -0.87 0.00 0.00 176.83 177.43 3kxx h TYR 585 N 0.00 0.00 -3.99 4.77 0.05 -1.54 -3.45 116.97 112.80 3kxx h TYR 585 Ca 0.00 0.00 -0.54 0.00 0.05 0.00 0.00 58.73 58.24 3kxx h TYR 585 Cb 0.99 0.00 0.11 0.00 1.01 0.00 0.00 36.73 38.84 3kxx h TYR 585 CO 0.00 0.41 0.65 -0.80 -1.05 0.00 0.00 178.16 177.37 3kxx s ASN 586 N -6.46 5.91 0.20 3.88 0.01 -1.22 -4.92 114.94 112.33 3kxx s ASN 586 Ca 0.00 2.78 -0.13 0.00 -0.71 0.00 0.00 52.86 54.81 3kxx s ASN 586 Cb 0.11 -2.64 0.22 0.00 0.41 0.00 0.00 41.25 39.34 3kxx s ASN 586 CO 0.70 -1.14 1.67 -0.65 -1.51 0.00 0.00 177.10 176.17 3kxx h PRO 587 N 2.26 0.08 -4.77 -0.60 0.11 -1.91 -3.32 132.00 123.85 3kxx h PRO 587 Ca -0.50 -0.00 -0.70 0.00 0.11 0.00 0.00 66.00 64.90 3kxx h PRO 587 Cb 1.27 -0.02 -0.19 0.00 0.11 0.00 0.00 31.00 32.16 3kxx h PRO 587 CO 0.61 0.05 0.39 -1.54 -0.21 0.00 0.00 178.00 177.30 3kxx s SER 588 N -5.24 6.40 -0.03 -2.05 1.04 -1.26 -5.02 113.70 107.54 3kxx s SER 588 Ca -0.14 -1.73 0.06 0.00 0.48 0.00 0.00 55.95 54.62 3kxx s SER 588 Cb 0.17 -2.33 -0.01 0.00 0.10 0.00 0.00 66.02 63.94 3kxx s SER 588 CO 0.73 -1.07 -0.23 -2.28 0.98 0.00 0.00 173.24 171.37 3kxx s HIS 589 N 2.52 2.11 -0.49 5.02 2.46 -1.25 -5.04 115.29 120.61 3kxx s HIS 589 Ca 0.20 -0.51 0.03 0.00 0.47 0.00 0.00 55.06 55.26 3kxx s HIS 589 Cb -0.15 -1.38 0.16 0.00 -0.13 0.00 0.00 32.58 31.08 3kxx s HIS 589 CO -0.00 -0.11 0.35 1.21 -2.47 0.00 0.00 174.74 173.71 3kxx s ASN 590 N -0.32 3.02 0.41 9.88 2.47 -1.26 -4.98 114.94 124.16 3kxx s ASN 590 Ca 0.03 -3.11 0.10 0.00 0.42 0.00 0.00 52.86 50.30 3kxx s ASN 590 Cb -0.11 -0.91 0.90 0.00 -1.45 0.00 0.00 41.25 39.69 3kxx s ASN 590 CO 0.01 -0.18 2.00 1.55 -3.72 0.00 0.00 177.10 176.76 3kxx h PRO 591 N 5.95 0.53 0.00 0.43 0.13 -1.98 -1.55 132.00 135.51 3kxx h PRO 591 Ca 0.15 -0.03 -0.06 0.00 -0.87 0.00 0.00 66.00 65.19 3kxx h PRO 591 Cb 0.88 -0.12 -0.01 0.00 0.13 0.00 0.00 31.00 31.88 3kxx h PRO 591 CO 0.49 0.35 -0.28 0.93 -0.23 0.00 0.00 178.00 179.25 3kxx h GLU 592 N 0.54 0.00 -2.20 0.86 5.08 -2.04 -3.27 114.58 113.54 3kxx h GLU 592 Ca 0.25 0.00 -0.57 0.00 -1.00 0.00 0.00 59.36 58.04 3kxx h GLU 592 Cb 0.29 0.00 -0.42 0.00 0.50 0.00 0.00 28.75 29.12 3kxx h GLU 592 CO -0.07 0.28 -0.76 -1.91 -1.00 0.00 0.00 179.01 175.55 3kxx n GLU 593 N -3.77 2.80 -4.05 2.33 4.07 -0.59 -5.03 120.64 116.39 3kxx n GLU 593 Ca -0.01 -4.56 -0.23 0.00 -0.06 0.00 0.00 57.16 52.29 3kxx n GLU 593 Cb 0.38 -2.13 -0.17 0.00 -0.06 0.00 0.00 31.44 29.46 3kxx n GLU 593 CO 0.00 0.00 0.00 -1.14 -0.06 0.00 0.00 177.13 175.93 3kxx s GLN 594 N -3.28 1.11 0.63 5.31 0.74 -1.16 -4.18 119.66 118.83 3kxx s GLN 594 Ca 0.47 -0.14 -0.18 0.00 0.05 0.00 0.00 55.36 55.56 3kxx s GLN 594 Cb 0.30 -1.18 -0.02 0.00 1.10 0.00 0.00 33.01 33.21 3kxx s GLN 594 CO -0.13 -0.18 1.19 1.28 -0.55 0.00 0.00 175.29 176.91 3kxx n LEU 595 N 4.56 5.31 -4.50 3.68 4.77 -0.66 -4.94 117.00 125.21 3kxx n LEU 595 Ca -0.16 0.83 -0.24 0.00 -0.03 0.00 0.00 56.01 56.41 3kxx n LEU 595 Cb 0.51 -1.51 -0.11 0.00 -2.33 0.00 0.00 43.42 39.98 3kxx n LEU 595 CO 0.18 -1.25 -0.29 -0.94 -1.33 0.00 0.00 177.39 173.76 3kxx s SER 596 N -1.32 2.93 0.21 -1.43 1.04 -1.26 -3.19 113.70 110.68 3kxx s SER 596 Ca 0.80 -1.35 -0.09 0.00 0.48 0.00 0.00 55.95 55.79 3kxx s SER 596 Cb -0.39 -0.20 0.30 0.00 0.10 0.00 0.00 66.02 65.83 3kxx s SER 596 CO 0.43 -0.51 1.72 0.28 0.98 0.00 0.00 173.24 176.13 3kxx h SER 597 N 2.02 0.10 -0.61 7.02 0.02 -1.96 -1.39 113.55 118.76 3kxx h SER 597 Ca -0.42 0.10 0.06 0.00 -0.84 0.00 0.00 61.79 60.69 3kxx h SER 597 Cb 1.24 0.12 -0.05 0.00 0.14 0.00 0.00 62.40 63.84 3kxx h SER 597 CO 0.73 0.06 0.32 0.50 -1.14 0.00 0.00 176.83 177.30 3kxx h LYS 598 N 0.32 0.58 -0.08 3.45 3.64 -1.96 -1.59 116.57 120.93 3kxx h LYS 598 Ca 0.32 -0.03 0.02 0.00 -1.27 0.00 0.00 60.65 59.69 3kxx h LYS 598 Cb 0.45 -0.13 -0.02 0.00 -0.41 0.00 0.00 32.23 32.12 3kxx h LYS 598 CO -0.37 0.38 -0.05 -0.44 -2.27 0.00 0.00 179.45 176.70 3kxx h ASP 599 N 0.59 -0.15 0.06 4.20 3.32 -1.67 0.11 116.42 122.88 3kxx h ASP 599 Ca 0.27 0.04 -0.00 0.00 0.02 0.00 0.00 57.03 57.36 3kxx h ASP 599 Cb 0.19 0.08 0.00 0.00 0.22 0.00 0.00 39.33 39.82 3kxx h ASP 599 CO -0.18 -0.07 -0.03 -0.07 -1.72 0.00 0.00 179.24 177.17 3kxx h LEU 600 N -0.05 -0.06 -0.62 1.55 3.38 -1.17 -1.90 115.31 116.44 3kxx h LEU 600 Ca 0.05 -0.02 0.06 0.00 0.09 0.00 0.00 57.88 58.05 3kxx h LEU 600 Cb 0.12 0.02 -0.05 0.00 0.09 0.00 0.00 40.66 40.83 3kxx h LEU 600 CO -0.11 -0.02 0.33 0.58 0.09 0.00 0.00 178.44 179.32 3kxx h VAL 601 N -0.10 0.96 -0.79 1.22 2.07 -1.16 -2.14 116.25 116.30 3kxx h VAL 601 Ca -0.01 -0.21 0.03 0.00 0.82 0.00 0.00 66.70 67.33 3kxx h VAL 601 Cb 0.09 0.28 -0.05 0.00 -1.52 0.00 0.00 31.29 30.09 3kxx h VAL 601 CO 0.01 0.11 0.51 -1.28 0.02 0.00 0.00 177.57 176.95 3kxx h SER 602 N 0.62 0.85 -0.22 0.57 0.87 -0.59 -1.36 113.55 114.30 3kxx h SER 602 Ca 0.28 -0.01 0.03 0.00 -1.23 0.00 0.00 61.79 60.86 3kxx h SER 602 Cb 0.18 -0.19 -0.03 0.00 -0.44 0.00 0.00 62.40 61.91 3kxx h SER 602 CO -0.18 0.59 0.02 0.00 -0.53 0.00 0.00 176.83 176.73 3kxx h ALA 604 N 1.18 1.17 0.22 0.00 0.00 -1.16 -1.42 119.26 119.26 3kxx h ALA 604 Ca 0.10 -0.08 -0.01 0.00 0.00 0.00 0.00 54.91 54.92 3kxx h ALA 604 Cb 0.12 -0.37 0.00 0.00 0.00 0.00 0.00 17.79 17.54 3kxx h ALA 604 CO -0.16 0.60 -0.11 -0.92 0.00 0.00 0.00 179.25 178.66 3kxx h TYR 605 N 1.26 -0.27 -0.78 0.00 3.20 -0.63 -0.63 116.97 119.11 3kxx h TYR 605 Ca 0.34 -0.01 0.05 0.00 3.14 0.00 0.00 58.73 62.25 3kxx h TYR 605 Cb -0.11 0.09 -0.05 0.00 1.54 0.00 0.00 36.73 38.20 3kxx h TYR 605 CO -0.00 -0.16 0.48 1.96 -1.64 0.00 0.00 178.16 178.80 3kxx h GLN 606 N -0.31 0.88 -0.44 1.82 4.20 -0.78 0.49 115.11 120.96 3kxx h GLN 606 Ca -0.03 -0.05 -0.08 0.00 0.06 0.00 0.00 58.65 58.55 3kxx h GLN 606 Cb 0.24 -0.20 -0.02 0.00 0.30 0.00 0.00 27.48 27.81 3kxx h GLN 606 CO 0.05 0.58 -0.04 0.28 -0.67 0.00 0.00 178.83 179.04 3kxx h VAL 607 N 0.91 1.27 -0.16 -0.54 2.07 -1.16 -0.64 116.25 117.99 3kxx h VAL 607 Ca 0.33 -1.10 -0.00 0.00 0.82 0.00 0.00 66.70 66.75 3kxx h VAL 607 Cb 0.11 1.09 -0.01 0.00 -1.52 0.00 0.00 31.29 30.96 3kxx h VAL 607 CO -0.15 0.38 0.10 0.00 0.02 0.00 0.00 177.57 177.91 3kxx h ALA 608 N 0.89 0.21 -0.65 1.67 0.00 -0.45 0.13 119.26 121.05 3kxx h ALA 608 Ca 0.12 -0.04 0.10 0.00 0.00 0.00 0.00 54.91 55.09 3kxx h ALA 608 Cb 0.55 -0.07 -0.04 0.00 0.00 0.00 0.00 17.79 18.23 3kxx h ALA 608 CO 0.03 -0.27 0.43 -0.09 0.00 0.00 0.00 179.25 179.35 3kxx h ARG 609 N 0.18 0.48 -0.15 0.00 2.43 0.13 0.14 114.38 117.58 3kxx h ARG 609 Ca 0.06 -0.03 -0.09 0.00 -0.81 0.00 0.00 59.98 59.11 3kxx h ARG 609 Cb 0.04 -0.11 -0.00 0.00 -0.42 0.00 0.00 29.97 29.48 3kxx h ARG 609 CO -0.01 0.31 -0.24 0.78 -1.51 0.00 0.00 179.97 179.31 3kxx h GLY 610 N 0.49 0.47 1.97 2.80 0.00 0.12 -3.06 103.07 105.86 3kxx h GLY 610 Ca 0.30 -0.53 -0.08 0.00 0.00 0.00 0.00 47.33 47.03 3kxx h GLY 610 CO -0.09 0.47 -0.35 -0.33 0.00 0.00 0.00 176.54 176.24 3kxx h MET 611 N 0.05 0.03 -0.47 4.80 2.86 0.05 -2.10 114.93 120.15 3kxx h MET 611 Ca 0.01 -0.01 -0.02 0.00 -2.06 0.00 0.00 59.70 57.62 3kxx h MET 611 Cb 0.81 -0.00 -0.02 0.00 0.06 0.00 0.00 31.60 32.45 3kxx h MET 611 CO 0.05 0.38 0.19 1.49 1.06 0.00 0.00 176.91 180.09 3kxx h GLU 612 N 0.03 0.67 0.21 1.72 4.81 -0.72 -1.80 114.58 119.50 3kxx h GLU 612 Ca 0.00 -0.09 -0.01 0.00 -0.13 0.00 0.00 59.36 59.13 3kxx h GLU 612 Cb 0.64 -0.12 0.00 0.00 0.63 0.00 0.00 28.75 29.90 3kxx h GLU 612 CO 0.05 0.55 -0.10 -0.92 -0.73 0.00 0.00 179.01 177.86 3kxx h TYR 613 N 0.66 -0.26 -0.87 0.92 3.20 -1.29 -2.60 116.97 116.73 3kxx h TYR 613 Ca 0.16 -0.01 0.18 0.00 3.14 0.00 0.00 58.73 62.21 3kxx h TYR 613 Cb 0.13 0.09 -0.11 0.00 1.54 0.00 0.00 36.73 38.38 3kxx h TYR 613 CO 0.01 0.10 0.42 -0.07 -1.64 0.00 0.00 178.16 176.98 3kxx h LEU 614 N -0.67 0.44 -0.36 2.82 3.38 -1.24 -1.34 115.31 118.35 3kxx h LEU 614 Ca -0.03 0.12 -0.01 0.00 0.09 0.00 0.00 57.88 58.05 3kxx h LEU 614 Cb 0.47 0.07 -0.02 0.00 0.09 0.00 0.00 40.66 41.27 3kxx h LEU 614 CO 0.05 0.12 0.17 0.00 0.09 0.00 0.00 178.44 178.87 3kxx h ALA 615 N 1.63 0.46 -0.32 1.53 0.00 -1.30 -0.36 119.26 120.90 3kxx h ALA 615 Ca 0.51 -0.10 0.02 0.00 0.00 0.00 0.00 54.91 55.33 3kxx h ALA 615 Cb 0.85 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.48 3kxx h ALA 615 CO -0.44 0.02 0.21 0.66 0.00 0.00 0.00 179.25 179.71 3kxx h SER 616 N 0.44 0.32 -0.10 0.00 4.64 -0.87 0.36 113.55 118.34 3kxx h SER 616 Ca 0.12 -0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.44 3kxx h SER 616 Cb 0.12 -0.08 0.00 0.00 -0.31 0.00 0.00 62.40 62.13 3kxx h SER 616 CO -0.02 0.23 0.00 0.29 -0.87 0.00 0.00 176.83 176.46 3kxx n LYS 617 N -4.49 1.25 -3.83 4.77 4.76 -0.75 -4.88 118.16 115.00 3kxx n LYS 617 Ca 0.02 -0.38 -0.28 0.00 -2.87 0.00 0.00 58.31 54.80 3kxx n LYS 617 Cb 0.11 -1.11 0.04 0.00 -1.84 0.00 0.00 35.03 32.23 3kxx n LYS 617 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 3kxx n LYS 618 N -0.21 -5.93 -5.03 1.97 5.02 0.13 -4.84 118.16 109.27 3kxx n LYS 618 Ca 0.05 0.65 -0.32 0.00 -2.02 0.00 0.00 58.31 56.66 3kxx n LYS 618 Cb 0.10 -5.53 -0.14 0.00 -0.02 0.00 0.00 35.03 29.43 3kxx n LYS 618 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3kxx s ILE 620 N -0.70 3.07 -1.00 0.00 1.01 -0.17 -4.04 121.20 119.38 3kxx s ILE 620 Ca 0.11 -0.65 -0.11 0.00 0.00 0.00 0.00 60.65 60.00 3kxx s ILE 620 Cb -0.10 -2.30 0.25 0.00 0.01 0.00 0.00 42.46 40.32 3kxx s ILE 620 CO 0.00 0.51 0.97 -2.28 0.00 0.00 0.00 174.94 174.14 3kxx s HIS 621 N 0.51 4.07 -1.50 3.97 5.65 -1.26 -1.46 115.29 125.27 3kxx s HIS 621 Ca -0.08 -2.41 0.00 0.00 0.25 0.00 0.00 55.06 52.82 3kxx s HIS 621 Cb -0.16 -3.83 0.00 0.00 -1.18 0.00 0.00 32.58 27.41 3kxx s HIS 621 CO 0.04 -0.97 0.44 0.54 -0.65 0.00 0.00 174.74 174.14 3kxx n ARG 622 N 3.22 0.00 -3.28 2.88 1.74 -1.26 -3.33 116.66 116.63 3kxx n ARG 622 Ca 0.20 0.04 -0.25 0.00 -0.77 0.00 0.00 57.85 57.06 3kxx n ARG 622 Cb 0.42 -1.51 -0.08 0.00 -1.02 0.00 0.00 32.46 30.27 3kxx n ARG 622 CO 0.00 0.00 0.00 -3.47 -1.52 0.00 0.00 177.63 172.64 3kxx n ASP 623 N -0.94 -0.34 -4.53 0.55 4.64 -1.26 -4.93 116.55 109.73 3kxx n ASP 623 Ca 0.00 -2.53 -0.41 0.00 -1.38 0.00 0.00 54.79 50.47 3kxx n ASP 623 Cb 0.01 -0.49 -0.09 0.00 -1.04 0.00 0.00 41.12 39.51 3kxx n ASP 623 CO 0.00 0.00 0.00 -0.22 -0.82 0.00 0.00 177.20 176.16 3kxx s LEU 624 N -0.44 4.51 0.21 -2.67 2.96 -1.21 -4.85 118.68 117.19 3kxx s LEU 624 Ca 0.34 -0.29 -0.15 0.00 -0.22 0.00 0.00 54.13 53.81 3kxx s LEU 624 Cb 0.10 -2.38 0.01 0.00 0.50 0.00 0.00 46.19 44.42 3kxx s LEU 624 CO -0.16 -0.40 0.49 0.00 -1.32 0.00 0.00 176.35 174.96 3kxx s ALA 625 N 2.09 -0.60 0.50 5.97 0.00 -1.26 -4.66 121.76 123.79 3kxx s ALA 625 Ca 0.13 -0.54 0.20 0.00 0.00 0.00 0.00 51.96 51.74 3kxx s ALA 625 Cb -0.16 0.92 1.25 0.00 0.00 0.00 0.00 23.12 25.12 3kxx s ALA 625 CO 0.12 -0.82 2.02 0.00 0.00 0.00 0.00 175.76 177.08 3kxx h ALA 626 N 2.25 2.24 -0.84 0.00 0.00 -1.94 -1.14 119.26 119.83 3kxx h ALA 626 Ca -0.27 -0.01 0.01 0.00 0.00 0.00 0.00 54.91 54.64 3kxx h ALA 626 Cb 1.25 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.99 3kxx h ALA 626 CO 0.37 -0.36 0.55 0.00 0.00 0.00 0.00 179.25 179.82 3kxx h ARG 627 N 0.14 1.09 -1.08 0.00 3.08 -1.96 -2.64 114.38 113.02 3kxx h ARG 627 Ca 0.21 -0.07 -0.29 0.00 0.07 0.00 0.00 59.98 59.91 3kxx h ARG 627 Cb 0.66 -0.25 -0.16 0.00 0.08 0.00 0.00 29.97 30.30 3kxx h ARG 627 CO -0.03 0.72 0.37 0.09 -1.07 0.00 0.00 179.97 180.05 3kxx n ASN 628 N -4.51 3.92 -3.87 7.04 3.02 -0.43 -4.75 115.26 115.68 3kxx n ASN 628 Ca 0.09 -2.90 -0.27 0.00 -0.03 0.00 0.00 54.58 51.47 3kxx n ASN 628 Cb 0.02 -0.74 -0.17 0.00 -0.61 0.00 0.00 39.78 38.29 3kxx n ASN 628 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 3kxx s VAL 629 N -1.88 0.96 0.19 2.41 1.01 -1.00 -0.22 120.40 121.87 3kxx s VAL 629 Ca 0.31 -0.44 0.04 0.00 0.00 0.00 0.00 61.98 61.89 3kxx s VAL 629 Cb 0.26 -1.11 -0.03 0.00 0.00 0.00 0.00 36.38 35.49 3kxx s VAL 629 CO 0.05 0.19 0.31 -0.76 0.00 0.00 0.00 175.10 174.88 3kxx s LEU 630 N 1.71 4.30 -0.15 3.92 1.43 -0.42 0.52 118.68 129.99 3kxx s LEU 630 Ca 0.02 0.11 0.02 0.00 -1.03 0.00 0.00 54.13 53.25 3kxx s LEU 630 Cb -0.14 -2.86 0.01 0.00 0.03 0.00 0.00 46.19 43.23 3kxx s LEU 630 CO -0.08 -0.00 -0.20 -0.69 0.23 0.00 0.00 176.35 175.61 3kxx s VAL 631 N -1.85 1.98 0.90 -1.59 1.01 0.57 -1.96 120.40 119.46 3kxx s VAL 631 Ca 0.34 -0.92 -0.14 0.00 0.00 0.00 0.00 61.98 61.27 3kxx s VAL 631 Cb -0.10 -1.77 0.14 0.00 0.00 0.00 0.00 36.38 34.65 3kxx s VAL 631 CO 0.28 0.53 1.20 0.42 0.00 0.00 0.00 175.10 177.54 3kxx s THR 632 N 0.99 1.97 0.63 3.92 -4.23 -1.03 -0.32 115.64 117.58 3kxx s THR 632 Ca -0.03 0.00 0.38 0.00 -1.18 0.00 0.00 61.69 60.85 3kxx s THR 632 Cb -0.15 -2.89 0.40 0.00 1.34 0.00 0.00 72.50 71.21 3kxx s THR 632 CO -0.05 0.00 2.31 -0.08 -0.54 0.00 0.00 174.62 176.26 3kxx h GLU 633 N -1.44 0.00 -0.62 3.99 4.57 -1.89 0.39 114.58 119.58 3kxx h GLU 633 Ca -0.47 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 57.71 3kxx h GLU 633 Cb 1.30 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.89 3kxx h GLU 633 CO 0.56 0.00 0.00 -0.25 -1.18 0.00 0.00 179.01 178.14 3kxx n ASP 634 N -3.42 3.78 -3.62 1.04 8.00 -1.26 -4.92 116.55 116.14 3kxx n ASP 634 Ca -0.03 -2.33 -0.25 0.00 0.71 0.00 0.00 54.79 52.89 3kxx n ASP 634 Cb 0.09 -0.50 0.07 0.00 -0.02 0.00 0.00 41.12 40.76 3kxx n ASP 634 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 3kxx n ASN 635 N 0.85 -6.09 -4.82 -2.24 3.02 0.13 -4.99 115.26 101.11 3kxx n ASN 635 Ca 0.20 -0.57 -0.37 0.00 -0.03 0.00 0.00 54.58 53.82 3kxx n ASN 635 Cb 0.71 -4.81 -0.07 0.00 -0.61 0.00 0.00 39.78 35.00 3kxx n ASN 635 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 3kxx s VAL 636 N -3.30 5.41 0.02 2.41 1.01 -1.26 -4.85 120.40 119.83 3kxx s VAL 636 Ca 0.59 0.31 -0.30 0.00 0.00 0.00 0.00 61.98 62.58 3kxx s VAL 636 Cb -0.27 -3.47 -0.04 0.00 0.00 0.00 0.00 36.38 32.60 3kxx s VAL 636 CO 0.72 0.55 0.96 -0.04 0.00 0.00 0.00 175.10 177.29 3kxx s MET 637 N -0.53 4.58 -0.12 2.72 -1.94 -1.26 -2.46 119.30 120.28 3kxx s MET 637 Ca 0.14 1.39 -0.04 0.00 -1.71 0.00 0.00 55.69 55.48 3kxx s MET 637 Cb -0.12 -3.44 0.05 0.00 2.01 0.00 0.00 34.83 33.32 3kxx s MET 637 CO 0.03 0.01 0.07 0.15 -0.01 0.00 0.00 175.02 175.27 3kxx s LYS 638 N 0.81 0.11 0.18 2.03 1.02 -0.83 -4.17 119.74 118.88 3kxx s LYS 638 Ca 0.50 0.06 -0.30 0.00 0.02 0.00 0.00 55.97 56.24 3kxx s LYS 638 Cb -0.21 -1.35 -0.09 0.00 -0.52 0.00 0.00 37.83 35.66 3kxx s LYS 638 CO 0.28 -0.53 1.35 0.42 -0.92 0.00 0.00 175.35 175.95 3kxx s ILE 639 N 2.11 3.19 0.00 2.17 1.01 0.10 -1.31 121.20 128.48 3kxx s ILE 639 Ca 0.03 0.94 0.00 0.00 0.00 0.00 0.00 60.65 61.62 3kxx s ILE 639 Cb -0.14 -3.60 0.00 0.00 0.01 0.00 0.00 42.46 38.73 3kxx s ILE 639 CO -0.07 0.12 0.00 0.00 0.00 0.00 0.00 174.94 174.99 3kxx n ALA 640 N 3.04 0.00 -3.19 9.38 0.00 0.70 -1.07 120.51 129.37 3kxx n ALA 640 Ca 0.08 0.00 -0.14 0.00 0.00 0.00 0.00 53.44 53.38 3kxx n ALA 640 Cb 0.42 0.00 0.07 0.00 0.00 0.00 0.00 19.45 19.95 3kxx n ALA 640 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 3kxx n ASP 641 N -2.80 -2.16 -4.85 0.00 8.00 -1.26 -4.72 116.55 108.76 3kxx n ASP 641 Ca 0.00 -0.52 -0.30 0.00 0.71 0.00 0.00 54.79 54.67 3kxx n ASP 641 Cb 0.00 -4.38 0.05 0.00 -0.02 0.00 0.00 41.12 36.77 3kxx n ASP 641 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 3kxx s PHE 642 N -3.30 3.26 0.00 1.24 0.40 -1.26 -4.68 117.98 113.64 3kxx s PHE 642 Ca 0.01 1.19 0.00 0.00 -0.60 0.00 0.00 56.93 57.53 3kxx s PHE 642 Cb -0.00 -2.97 0.00 0.00 0.51 0.00 0.00 43.02 40.56 3kxx s PHE 642 CO 0.61 -1.19 0.00 0.41 0.70 0.00 0.00 175.22 175.75 3kxx n GLY 643 N -2.60 2.53 0.44 4.36 0.00 -1.26 -4.56 105.19 104.10 3kxx n GLY 643 Ca 0.07 -0.30 0.11 0.00 0.00 0.00 0.00 46.02 45.90 3kxx n GLY 643 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3kxx n LEU 644 N 0.00 1.91 -4.77 0.99 4.32 -1.26 -4.61 117.00 113.59 3kxx n LEU 644 Ca 0.00 -0.73 -0.37 0.00 -0.02 0.00 0.00 56.01 54.89 3kxx n LEU 644 Cb 0.00 -0.00 0.00 0.00 -1.62 0.00 0.00 43.42 41.80 3kxx n LEU 644 CO 0.00 0.36 0.85 0.00 -1.22 0.00 0.00 177.39 177.39 3kxx s ALA 645 N -2.54 2.92 0.12 -1.18 0.00 -1.26 -4.42 121.76 115.40 3kxx s ALA 645 Ca 0.17 1.00 0.04 0.00 0.00 0.00 0.00 51.96 53.17 3kxx s ALA 645 Cb 0.18 -3.42 -0.04 0.00 0.00 0.00 0.00 23.12 19.84 3kxx s ALA 645 CO 0.61 -0.80 -0.09 1.03 0.00 0.00 0.00 175.76 176.50 3kxx s ARG 646 N -2.78 0.94 0.14 0.00 1.81 -0.53 -4.95 118.95 113.57 3kxx s ARG 646 Ca 0.66 -1.32 -0.19 0.00 -1.72 0.00 0.00 55.73 53.15 3kxx s ARG 646 Cb -0.30 -0.51 -0.07 0.00 -0.45 0.00 0.00 34.95 33.61 3kxx s ARG 646 CO 0.37 0.06 0.64 0.34 -0.68 0.00 0.00 175.30 176.02 3kxx s ASP 647 N -2.88 7.07 0.00 0.23 2.15 -1.26 -1.00 116.67 120.97 3kxx s ASP 647 Ca 0.12 1.33 0.14 0.00 0.43 0.00 0.00 52.55 54.57 3kxx s ASP 647 Cb 0.01 -2.38 -0.15 0.00 -0.30 0.00 0.00 42.92 40.10 3kxx s ASP 647 CO -0.01 0.17 0.63 -0.38 -0.17 0.00 0.00 175.17 175.41 3kxx n ILE 648 N 1.26 0.00 -1.69 4.11 5.41 0.12 -4.94 119.36 123.63 3kxx n ILE 648 Ca -0.07 -0.16 -0.60 0.00 1.00 0.00 0.00 62.75 62.92 3kxx n ILE 648 Cb 0.51 1.01 -0.08 0.00 -0.71 0.00 0.00 39.64 40.36 3kxx n ILE 648 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 176.55 177.96 3kxx n HIS 649 N -1.30 1.76 -1.08 1.39 8.25 -1.25 -0.17 115.22 122.83 3kxx n HIS 649 Ca 0.03 0.79 -0.03 0.00 -0.26 0.00 0.00 57.72 58.25 3kxx n HIS 649 Cb 0.23 -2.34 -0.01 0.00 1.12 0.00 0.00 29.99 28.99 3kxx n HIS 649 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 3kxx n HIS 650 N 4.23 0.00 -4.07 4.41 8.25 -1.26 -5.02 115.22 121.76 3kxx n HIS 650 Ca 0.26 0.00 -0.08 0.00 -0.26 0.00 0.00 57.72 57.65 3kxx n HIS 650 Cb 0.07 -0.88 -0.10 0.00 1.12 0.00 0.00 29.99 30.20 3kxx n HIS 650 CO 0.00 0.00 0.00 0.42 0.64 0.00 0.00 176.34 177.40 3kxx s ILE 651 N -2.00 0.21 -0.09 1.59 1.01 0.77 -5.06 121.20 117.63 3kxx s ILE 651 Ca 0.00 -1.59 0.07 0.00 0.00 0.00 0.00 60.65 59.13 3kxx s ILE 651 Cb 0.00 -1.22 -0.24 0.00 0.01 0.00 0.00 42.46 41.02 3kxx s ILE 651 CO 0.00 -0.87 0.48 0.47 0.00 0.00 0.00 174.94 175.02 3kxx n ASP 652 N 0.47 1.18 -3.47 3.58 8.00 -1.26 -4.92 116.55 120.13 3kxx n ASP 652 Ca -0.16 0.29 -0.13 0.00 0.71 0.00 0.00 54.79 55.50 3kxx n ASP 652 Cb 0.60 -0.19 -0.03 0.00 -0.02 0.00 0.00 41.12 41.48 3kxx n ASP 652 CO 0.00 0.00 0.00 -0.72 -0.39 0.00 0.00 177.20 176.09 3kxx s TYR 653 N -2.57 -0.53 -0.18 1.24 1.13 -1.26 -4.90 117.35 110.29 3kxx s TYR 653 Ca -0.11 0.52 -0.09 0.00 -1.41 0.00 0.00 57.07 55.98 3kxx s TYR 653 Cb 0.07 0.51 -0.05 0.00 -1.10 0.00 0.00 41.96 41.40 3kxx s TYR 653 CO 0.80 -0.71 0.13 -0.47 -2.51 0.00 0.00 175.55 172.79 3kxx s TYR 654 N -2.85 3.46 -0.19 -3.49 6.14 -0.24 -4.89 117.35 115.29 3kxx s TYR 654 Ca -0.01 0.38 -0.20 0.00 0.64 0.00 0.00 57.07 57.88 3kxx s TYR 654 Cb -0.01 -2.10 -0.03 0.00 0.42 0.00 0.00 41.96 40.25 3kxx s TYR 654 CO -0.06 0.41 0.57 0.21 0.64 0.00 0.00 175.55 177.32 3kxx s LYS 655 N -0.03 4.21 0.44 4.97 2.47 -1.26 -0.86 119.74 129.68 3kxx s LYS 655 Ca 0.10 0.51 0.01 0.00 -1.56 0.00 0.00 55.97 55.03 3kxx s LYS 655 Cb -0.11 -3.56 -0.00 0.00 -1.46 0.00 0.00 37.83 32.69 3kxx s LYS 655 CO -0.00 -0.17 0.66 -1.59 0.16 0.00 0.00 175.35 174.41 3kxx s LYS 656 N 1.69 3.07 1.14 4.03 -2.85 -0.56 -5.02 119.74 121.25 3kxx s LYS 656 Ca 0.26 -0.52 -0.19 0.00 -1.00 0.00 0.00 55.97 54.52 3kxx s LYS 656 Cb -0.16 -2.57 0.28 0.00 -2.06 0.00 0.00 37.83 33.32 3kxx s LYS 656 CO 0.10 -0.25 1.12 0.25 0.10 0.00 0.00 175.35 176.67 3kxx n THR 657 N -2.05 0.00 -0.06 3.79 -2.24 -1.26 -4.88 114.28 107.57 3kxx n THR 657 Ca 0.01 -0.58 -0.10 0.00 -2.27 0.00 0.00 64.05 61.11 3kxx n THR 657 Cb 0.58 -1.30 -0.03 0.00 -2.10 0.00 0.00 70.33 67.48 3kxx n THR 657 CO 0.00 0.00 0.00 0.74 -0.57 0.00 0.00 175.07 175.24 3kxx h THR 658 N -2.48 1.07 -3.56 4.28 2.02 -2.00 -3.39 112.91 108.85 3kxx h THR 658 Ca -0.41 -0.14 -0.61 0.00 0.77 0.00 0.00 66.41 66.03 3kxx h THR 658 Cb 1.21 0.73 -0.39 0.00 -1.74 0.00 0.00 68.15 67.96 3kxx h THR 658 CO 0.27 0.07 -0.77 0.20 0.37 0.00 0.00 175.52 175.65 3kxx s ASN 659 N -5.43 3.89 0.74 4.18 0.01 -1.26 -5.06 114.94 112.01 3kxx s ASN 659 Ca -0.13 -1.29 -0.06 0.00 -0.71 0.00 0.00 52.86 50.67 3kxx s ASN 659 Cb 0.09 -1.14 0.10 0.00 0.41 0.00 0.00 41.25 40.71 3kxx s ASN 659 CO 0.70 -0.27 1.04 -0.83 -1.51 0.00 0.00 177.10 176.23 3kxx s GLY 660 N 1.41 1.74 -0.66 0.66 0.00 -1.26 -5.00 107.32 104.21 3kxx s GLY 660 Ca -0.02 -1.24 -0.00 0.00 0.00 0.00 0.00 44.72 43.45 3kxx s GLY 660 CO -0.09 -0.74 1.84 0.54 0.00 0.00 0.00 173.10 174.66 3kxx n ARG 661 N -3.00 2.90 -5.10 2.90 1.74 -1.26 -4.96 116.66 109.88 3kxx n ARG 661 Ca 0.11 -3.60 -0.29 0.00 -0.77 0.00 0.00 57.85 53.30 3kxx n ARG 661 Cb 0.60 -2.28 -0.16 0.00 -1.02 0.00 0.00 32.46 29.60 3kxx n ARG 661 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 3kxx s LEU 662 N -3.85 2.01 0.02 0.55 1.43 -1.26 -5.09 118.68 112.49 3kxx s LEU 662 Ca 0.57 -0.44 -0.36 0.00 -1.03 0.00 0.00 54.13 52.87 3kxx s LEU 662 Cb 0.46 -1.20 -0.15 0.00 0.03 0.00 0.00 46.19 45.33 3kxx s LEU 662 CO -0.16 0.22 1.53 -2.65 0.23 0.00 0.00 176.35 175.52 3kxx n PRO 663 N 2.92 1.49 0.19 1.29 -0.02 -1.26 -4.87 135.00 134.74 3kxx n PRO 663 Ca -0.17 0.54 0.04 0.00 -2.02 0.00 0.00 63.50 61.88 3kxx n PRO 663 Cb 0.52 -2.24 0.39 0.00 -0.02 0.00 0.00 33.50 32.15 3kxx n PRO 663 CO 0.00 0.00 0.00 -0.39 1.98 0.00 0.00 175.50 177.09 3kxx h VAL 664 N 3.96 1.19 0.00 -1.45 -1.51 -1.98 -2.59 116.25 113.86 3kxx h VAL 664 Ca -0.47 -1.19 0.00 0.00 -1.23 0.00 0.00 66.70 63.81 3kxx h VAL 664 Cb 1.31 1.65 0.00 0.00 -2.13 0.00 0.00 31.29 32.12 3kxx h VAL 664 CO 0.85 0.34 0.00 0.29 -1.23 0.00 0.00 177.57 177.82 3kxx n LYS 665 N -4.05 0.82 0.00 5.19 5.02 -1.26 -2.72 118.16 121.16 3kxx n LYS 665 Ca -0.02 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.27 3kxx n LYS 665 Cb 0.39 -1.35 0.00 0.00 -0.02 0.00 0.00 35.03 34.05 3kxx n LYS 665 CO 0.00 0.00 0.00 0.91 -0.52 0.00 0.00 177.40 177.79 3kxx n TRP 666 N -0.85 0.00 -3.02 2.13 8.01 -0.99 -4.94 117.44 117.77 3kxx n TRP 666 Ca 0.14 0.00 -0.33 0.00 -1.31 0.00 0.00 57.50 56.00 3kxx n TRP 666 Cb 0.06 0.00 -0.06 0.00 -2.01 0.00 0.00 31.31 29.30 3kxx n TRP 666 CO 0.00 0.00 0.00 -1.64 -1.01 0.00 0.00 177.69 175.04 3kxx s MET 667 N -0.33 4.13 0.44 -0.99 -1.94 -1.10 -4.10 119.30 115.41 3kxx s MET 667 Ca 0.00 0.87 -0.09 0.00 -1.71 0.00 0.00 55.69 54.76 3kxx s MET 667 Cb 0.00 -2.43 -0.05 0.00 2.01 0.00 0.00 34.83 34.36 3kxx s MET 667 CO 0.00 0.13 0.78 0.00 -0.01 0.00 0.00 175.02 175.93 3kxx s ALA 668 N -1.97 3.36 0.23 3.03 0.00 -1.26 -4.86 121.76 120.28 3kxx s ALA 668 Ca 0.55 -0.29 -0.07 0.00 0.00 0.00 0.00 51.96 52.15 3kxx s ALA 668 Cb -0.11 -2.68 0.36 0.00 0.00 0.00 0.00 23.12 20.69 3kxx s ALA 668 CO 0.17 -0.14 1.74 -1.35 0.00 0.00 0.00 175.76 176.18 3kxx h PRO 669 N 0.88 0.41 -0.14 0.00 0.11 -1.95 0.14 132.00 131.46 3kxx h PRO 669 Ca -0.47 -0.02 -0.13 0.00 0.11 0.00 0.00 66.00 65.49 3kxx h PRO 669 Cb 1.19 -0.09 -0.01 0.00 0.11 0.00 0.00 31.00 32.20 3kxx h PRO 669 CO 0.63 0.27 -0.48 1.05 -0.21 0.00 0.00 178.00 179.27 3kxx h GLU 670 N 0.43 0.35 0.13 1.05 9.09 -1.89 -0.78 114.58 122.96 3kxx h GLU 670 Ca 0.36 -0.20 -0.27 0.00 0.05 0.00 0.00 59.36 59.30 3kxx h GLU 670 Cb 0.49 0.01 0.03 0.00 -1.65 0.00 0.00 28.75 27.63 3kxx h GLU 670 CO -0.35 0.76 -1.13 0.00 0.05 0.00 0.00 179.01 178.34 3kxx h ALA 671 N 1.21 -0.04 -0.02 1.06 0.00 -1.21 0.23 119.26 120.50 3kxx h ALA 671 Ca 0.02 -0.75 -0.13 0.00 0.00 0.00 0.00 54.91 54.05 3kxx h ALA 671 Cb 0.95 0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.84 3kxx h ALA 671 CO 0.08 0.59 -0.58 1.25 0.00 0.00 0.00 179.25 180.59 3kxx h LEU 672 N 0.10 0.08 0.00 0.00 5.85 -0.73 -1.84 115.31 118.77 3kxx h LEU 672 Ca -0.18 -0.04 -0.10 0.00 0.84 0.00 0.00 57.88 58.39 3kxx h LEU 672 Cb 1.84 -0.02 -0.02 0.00 0.37 0.00 0.00 40.66 42.82 3kxx h LEU 672 CO 0.22 0.65 -1.68 0.49 -0.34 0.00 0.00 178.44 177.77 3kxx n PHE 673 N -3.86 0.00 -0.04 1.25 0.99 -0.30 -4.68 117.46 110.82 3kxx n PHE 673 Ca -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.43 3kxx n PHE 673 Cb 0.59 -0.43 0.00 0.00 -1.00 0.00 0.00 39.48 38.64 3kxx n PHE 673 CO 0.00 0.00 0.00 -0.25 -0.00 0.00 0.00 176.76 176.51 3kxx n ASP 674 N -2.18 1.58 -2.90 4.37 8.00 0.78 -5.00 116.55 121.21 3kxx n ASP 674 Ca -0.10 -1.62 -0.22 0.00 0.71 0.00 0.00 54.79 53.56 3kxx n ASP 674 Cb 0.60 0.00 0.02 0.00 -0.02 0.00 0.00 41.12 41.71 3kxx n ASP 674 CO 0.00 0.00 0.00 0.54 -0.39 0.00 0.00 177.20 177.35 3kxx n ARG 675 N -0.31 -3.94 -4.48 -1.24 1.74 -0.69 -4.89 116.66 102.85 3kxx n ARG 675 Ca 0.00 0.87 -0.34 0.00 -0.77 0.00 0.00 57.85 57.61 3kxx n ARG 675 Cb 0.17 -5.66 -0.14 0.00 -1.02 0.00 0.00 32.46 25.81 3kxx n ARG 675 CO 0.00 0.00 0.00 0.42 -1.52 0.00 0.00 177.63 176.53 3kxx s ILE 676 N -3.10 3.16 -0.07 0.55 1.01 -1.06 -1.49 121.20 120.21 3kxx s ILE 676 Ca 0.23 -0.61 0.05 0.00 0.00 0.00 0.00 60.65 60.33 3kxx s ILE 676 Cb -0.11 -2.36 -0.01 0.00 0.01 0.00 0.00 42.46 39.99 3kxx s ILE 676 CO 0.29 0.50 -0.22 -0.31 0.00 0.00 0.00 174.94 175.19 3kxx s TYR 677 N 0.69 2.52 0.19 3.97 2.02 -0.03 -2.68 117.35 124.03 3kxx s TYR 677 Ca -0.05 -0.66 -0.10 0.00 -0.37 0.00 0.00 57.07 55.89 3kxx s TYR 677 Cb -0.15 -1.63 -0.01 0.00 -0.40 0.00 0.00 41.96 39.77 3kxx s TYR 677 CO 0.02 -0.17 0.34 0.99 -1.57 0.00 0.00 175.55 175.16 3kxx s THR 678 N -0.16 0.04 0.66 -0.71 2.01 -1.26 -1.08 115.64 115.14 3kxx s THR 678 Ca -0.03 -1.39 0.34 0.00 0.31 0.00 0.00 61.69 60.92 3kxx s THR 678 Cb -0.14 -1.96 0.35 0.00 0.01 0.00 0.00 72.50 70.76 3kxx s THR 678 CO 0.04 -0.18 2.07 0.45 -0.69 0.00 0.00 174.62 176.30 3kxx h HIS 679 N 2.45 0.00 0.00 4.92 3.86 -1.93 0.64 115.15 125.09 3kxx h HIS 679 Ca -0.30 0.00 -0.06 0.00 -1.16 0.00 0.00 60.37 58.84 3kxx h HIS 679 Cb 1.24 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.70 3kxx h HIS 679 CO 0.39 0.00 -0.31 1.96 0.86 0.00 0.00 177.93 180.83 3kxx h GLN 680 N 0.00 0.00 -0.04 2.45 1.08 -1.93 -2.84 115.11 113.83 3kxx h GLN 680 Ca 0.02 0.00 -0.19 0.00 -1.45 0.00 0.00 58.65 57.03 3kxx h GLN 680 Cb 0.48 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 27.90 3kxx h GLN 680 CO -0.00 0.31 -0.79 0.77 -0.95 0.00 0.00 178.83 178.17 3kxx h SER 681 N 0.00 0.37 0.37 1.46 0.02 -0.07 -2.84 113.55 112.86 3kxx h SER 681 Ca -0.00 -0.26 -0.09 0.00 -0.84 0.00 0.00 61.79 60.59 3kxx h SER 681 Cb 1.07 -0.11 -0.01 0.00 0.14 0.00 0.00 62.40 63.49 3kxx h SER 681 CO 0.04 1.02 -0.41 0.44 -1.14 0.00 0.00 176.83 176.77 3kxx h ASP 682 N 0.19 0.07 -0.46 3.07 3.45 -1.36 -2.81 116.42 118.57 3kxx h ASP 682 Ca -0.04 -0.03 -0.03 0.00 0.43 0.00 0.00 57.03 57.36 3kxx h ASP 682 Cb 1.37 -0.02 -0.02 0.00 -0.56 0.00 0.00 39.33 40.10 3kxx h ASP 682 CO 0.13 0.48 0.16 0.58 -1.57 0.00 0.00 179.24 179.02 3kxx h VAL 683 N 0.06 1.22 -0.73 -1.35 2.07 -1.28 -0.67 116.25 115.56 3kxx h VAL 683 Ca 0.00 -0.69 0.06 0.00 0.82 0.00 0.00 66.70 66.89 3kxx h VAL 683 Cb 0.76 0.81 -0.06 0.00 -1.52 0.00 0.00 31.29 31.28 3kxx h VAL 683 CO 0.06 0.25 0.43 -0.25 0.02 0.00 0.00 177.57 178.08 3kxx h TRP 684 N 0.60 0.78 -0.50 1.57 2.91 -1.28 -0.41 115.95 119.62 3kxx h TRP 684 Ca 0.15 0.03 0.00 0.00 1.13 0.00 0.00 58.89 60.20 3kxx h TRP 684 Cb 0.23 -0.24 -0.02 0.00 -0.51 0.00 0.00 29.16 28.61 3kxx h TRP 684 CO 0.01 0.38 0.32 0.77 -1.03 0.00 0.00 178.44 178.89 3kxx h SER 685 N 0.78 0.58 -0.95 2.65 0.02 -1.21 -1.83 113.55 113.60 3kxx h SER 685 Ca 0.33 -0.03 0.11 0.00 -0.84 0.00 0.00 61.79 61.37 3kxx h SER 685 Cb 0.19 -0.15 -0.08 0.00 0.14 0.00 0.00 62.40 62.50 3kxx h SER 685 CO -0.18 0.43 0.58 0.15 -1.14 0.00 0.00 176.83 176.67 3kxx h PHE 686 N 0.68 1.05 -0.98 3.45 3.57 0.39 0.10 116.94 125.20 3kxx h PHE 686 Ca 0.18 0.03 0.02 0.00 3.53 0.00 0.00 57.97 61.74 3kxx h PHE 686 Cb -0.06 -0.33 -0.05 0.00 2.79 0.00 0.00 35.95 38.30 3kxx h PHE 686 CO -0.04 0.41 0.64 0.78 -2.23 0.00 0.00 178.31 177.88 3kxx h GLY 687 N 0.92 1.39 1.69 2.40 0.00 -0.30 -0.01 103.07 109.18 3kxx h GLY 687 Ca 0.47 -0.50 -0.15 0.00 0.00 0.00 0.00 47.33 47.15 3kxx h GLY 687 CO -0.27 0.47 -0.60 -2.08 0.00 0.00 0.00 176.54 174.06 3kxx h VAL 688 N 1.28 1.37 -0.68 4.60 2.07 -0.59 -2.95 116.25 121.35 3kxx h VAL 688 Ca 0.37 -1.95 -0.05 0.00 0.82 0.00 0.00 66.70 65.89 3kxx h VAL 688 Cb -0.09 1.96 -0.03 0.00 -1.52 0.00 0.00 31.29 31.62 3kxx h VAL 688 CO -0.10 0.58 0.25 0.25 0.02 0.00 0.00 177.57 178.58 3kxx h LEU 689 N 0.23 0.97 -0.66 2.57 6.46 0.09 -2.40 115.31 122.57 3kxx h LEU 689 Ca -0.01 -0.19 0.08 0.00 -0.12 0.00 0.00 57.88 57.65 3kxx h LEU 689 Cb 1.12 -0.25 -0.06 0.00 -0.73 0.00 0.00 40.66 40.73 3kxx h LEU 689 CO 0.10 0.89 0.32 -0.07 -0.62 0.00 0.00 178.44 179.06 3kxx h LEU 690 N 0.98 0.43 -0.64 2.25 3.38 -0.87 -0.25 115.31 120.59 3kxx h LEU 690 Ca 0.23 0.05 0.08 0.00 0.09 0.00 0.00 57.88 58.32 3kxx h LEU 690 Cb 0.24 -0.02 -0.06 0.00 0.09 0.00 0.00 40.66 40.91 3kxx h LEU 690 CO -0.01 0.26 0.32 -0.25 0.09 0.00 0.00 178.44 178.84 3kxx h TRP 691 N 0.57 0.57 -0.01 1.13 7.01 -1.30 -1.04 115.95 122.88 3kxx h TRP 691 Ca 0.32 0.03 -0.00 0.00 2.11 0.00 0.00 58.89 61.34 3kxx h TRP 691 Cb 0.30 -0.16 -0.00 0.00 -2.10 0.00 0.00 29.16 27.20 3kxx h TRP 691 CO -0.11 0.23 0.00 0.93 -2.79 0.00 0.00 178.44 176.70 3kxx h GLU 692 N 0.57 0.01 -0.80 2.65 5.08 -0.78 -2.14 114.58 119.17 3kxx h GLU 692 Ca 0.31 -0.00 0.08 0.00 -1.00 0.00 0.00 59.36 58.74 3kxx h GLU 692 Cb 0.28 -0.00 -0.05 0.00 0.50 0.00 0.00 28.75 29.48 3kxx h GLU 692 CO -0.23 0.04 0.52 0.82 -1.00 0.00 0.00 179.01 179.16 3kxx h ILE 693 N -0.02 0.99 -0.45 3.13 2.04 -0.45 0.25 117.51 123.00 3kxx h ILE 693 Ca 0.00 -0.27 0.00 0.00 1.00 0.00 0.00 64.86 65.59 3kxx h ILE 693 Cb 0.03 0.12 0.00 0.00 -0.74 0.00 0.00 36.82 36.24 3kxx h ILE 693 CO -0.00 0.15 0.00 0.49 0.00 0.00 0.00 178.15 178.79 3kxx n PHE 694 N -4.50 0.59 -0.10 1.37 3.01 -0.45 -3.13 117.46 114.25 3kxx n PHE 694 Ca 0.13 -0.30 0.00 0.00 1.01 0.00 0.00 57.45 58.29 3kxx n PHE 694 Cb 0.27 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 39.74 3kxx n PHE 694 CO 0.00 0.00 0.00 0.25 1.01 0.00 0.00 176.76 178.02 3kxx n THR 695 N 0.86 0.00 -3.55 4.37 -2.24 -0.42 -4.63 114.28 108.67 3kxx n THR 695 Ca 0.16 -0.43 -0.20 0.00 -2.27 0.00 0.00 64.05 61.31 3kxx n THR 695 Cb 0.40 1.10 0.06 0.00 -2.10 0.00 0.00 70.33 69.78 3kxx n THR 695 CO 0.00 0.00 0.00 0.18 -0.57 0.00 0.00 175.07 174.68 3kxx n LEU 696 N -0.26 -3.78 0.00 3.22 4.32 0.74 -3.44 117.00 117.79 3kxx n LEU 696 Ca 0.00 -0.77 0.00 0.00 -0.02 0.00 0.00 56.01 55.22 3kxx n LEU 696 Cb 0.02 -2.86 0.00 0.00 -1.62 0.00 0.00 43.42 38.97 3kxx n LEU 696 CO 0.00 0.35 0.00 0.61 -1.22 0.00 0.00 177.39 177.13 3kxx n GLY 697 N -1.41 1.09 3.68 -0.72 0.00 -0.77 -3.52 105.19 103.55 3kxx n GLY 697 Ca -0.23 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.47 3kxx n GLY 697 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3kxx s GLY 698 N -2.00 1.76 -0.26 -0.02 0.00 -1.22 -5.00 107.32 100.57 3kxx s GLY 698 Ca 0.00 0.62 -0.10 0.00 0.00 0.00 0.00 44.72 45.24 3kxx s GLY 698 CO 0.00 1.03 0.14 -0.56 0.00 0.00 0.00 173.10 173.72 3kxx s SER 699 N -2.62 5.74 0.42 1.64 0.01 -1.26 -4.75 113.70 112.88 3kxx s SER 699 Ca 0.67 -0.05 -0.21 0.00 1.31 0.00 0.00 55.95 57.67 3kxx s SER 699 Cb -0.23 -2.05 -0.15 0.00 0.21 0.00 0.00 66.02 63.80 3kxx s SER 699 CO 0.57 -0.02 0.17 -2.65 0.41 0.00 0.00 173.24 171.71 3kxx n PRO 700 N 4.87 0.12 -3.63 12.44 -0.02 -1.26 -3.55 135.00 143.97 3kxx n PRO 700 Ca -0.15 0.04 -0.32 0.00 -2.02 0.00 0.00 63.50 61.06 3kxx n PRO 700 Cb 0.52 -1.12 0.02 0.00 -0.02 0.00 0.00 33.50 32.90 3kxx n PRO 700 CO 0.00 0.00 0.00 0.66 1.98 0.00 0.00 175.50 178.14 3kxx n TYR 701 N -1.07 -2.32 -1.68 6.00 4.02 -1.26 -4.81 117.16 116.04 3kxx n TYR 701 Ca 0.11 0.96 -0.45 0.00 -0.01 0.00 0.00 57.90 58.52 3kxx n TYR 701 Cb 0.41 -2.19 -0.03 0.00 -0.02 0.00 0.00 39.34 37.50 3kxx n TYR 701 CO 0.00 0.00 0.00 -2.30 -1.01 0.00 0.00 176.86 173.55 3kxx n PRO 702 N -1.38 2.24 0.00 -0.72 -0.02 -1.23 -3.01 135.00 130.87 3kxx n PRO 702 Ca -0.20 0.80 0.00 0.00 -2.02 0.00 0.00 63.50 62.08 3kxx n PRO 702 Cb 0.68 -2.54 0.00 0.00 -0.02 0.00 0.00 33.50 31.62 3kxx n PRO 702 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kxx n GLY 703 N 2.89 2.26 3.69 -1.23 0.00 -1.26 -4.97 105.19 106.56 3kxx n GLY 703 Ca 0.14 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.76 3kxx n GLY 703 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3kxx s VAL 704 N -0.63 4.99 0.58 1.61 -7.23 -1.17 -5.05 120.40 113.50 3kxx s VAL 704 Ca 0.00 1.44 -0.16 0.00 -1.81 0.00 0.00 61.98 61.45 3kxx s VAL 704 Cb 0.00 -4.05 -0.04 0.00 0.56 0.00 0.00 36.38 32.85 3kxx s VAL 704 CO 0.00 0.16 1.05 -2.16 -0.31 0.00 0.00 175.10 173.84 3kxx s PRO 705 N 1.43 3.41 0.29 4.82 0.04 -1.26 -4.90 135.00 138.82 3kxx s PRO 705 Ca 0.36 1.19 0.03 0.00 0.04 0.00 0.00 61.00 62.61 3kxx s PRO 705 Cb -0.17 -2.05 0.61 0.00 0.04 0.00 0.00 34.50 32.94 3kxx s PRO 705 CO 0.15 -0.74 1.81 0.28 0.04 0.00 0.00 177.00 178.53 3kxx h VAL 706 N 0.55 0.82 -0.71 -0.36 2.07 -1.97 -1.76 116.25 114.89 3kxx h VAL 706 Ca -0.47 -0.30 0.05 0.00 0.82 0.00 0.00 66.70 66.80 3kxx h VAL 706 Cb 1.22 -0.12 -0.04 0.00 -1.52 0.00 0.00 31.29 30.82 3kxx h VAL 706 CO 0.58 0.16 0.47 -0.33 0.02 0.00 0.00 177.57 178.46 3kxx h GLU 707 N 0.87 0.76 0.00 1.57 3.07 -2.04 -2.35 114.58 116.46 3kxx h GLU 707 Ca 0.52 -0.05 0.00 0.00 -0.50 0.00 0.00 59.36 59.34 3kxx h GLU 707 Cb 0.65 -0.17 0.00 0.00 -0.84 0.00 0.00 28.75 28.39 3kxx h GLU 707 CO -0.32 0.50 -0.52 0.39 -1.40 0.00 0.00 179.01 177.67 3kxx n GLU 708 N -4.47 0.06 -0.09 2.33 -0.58 -0.70 -4.16 120.64 113.02 3kxx n GLU 708 Ca 0.10 0.01 -0.12 0.00 -0.42 0.00 0.00 57.16 56.73 3kxx n GLU 708 Cb 0.18 -1.53 0.00 0.00 -0.57 0.00 0.00 31.44 29.52 3kxx n GLU 708 CO 0.00 0.00 0.00 1.25 -0.48 0.00 0.00 177.13 177.90 3kxx h LEU 709 N 0.00 0.91 -0.69 -4.62 5.85 -0.98 -3.11 115.31 112.67 3kxx h LEU 709 Ca 0.00 -0.43 0.15 0.00 0.84 0.00 0.00 57.88 58.44 3kxx h LEU 709 Cb 0.55 -0.26 -0.11 0.00 0.37 0.00 0.00 40.66 41.21 3kxx h LEU 709 CO 0.00 1.21 0.08 -0.26 -0.34 0.00 0.00 178.44 179.13 3kxx h PHE 710 N 0.68 0.09 0.43 1.25 0.05 -1.72 -0.65 116.94 117.08 3kxx h PHE 710 Ca 0.05 0.05 -0.02 0.00 3.82 0.00 0.00 57.97 61.86 3kxx h PHE 710 Cb 1.00 0.07 0.00 0.00 2.00 0.00 0.00 35.95 39.02 3kxx h PHE 710 CO 0.06 -0.14 -0.21 -0.22 -0.18 0.00 0.00 178.31 177.62 3kxx h LYS 711 N 0.18 -0.55 -0.83 1.51 3.64 -1.81 -3.13 116.57 115.57 3kxx h LYS 711 Ca 0.38 0.04 0.21 0.00 -1.27 0.00 0.00 60.65 60.00 3kxx h LYS 711 Cb 0.63 0.13 -0.13 0.00 -0.41 0.00 0.00 32.23 32.45 3kxx h LYS 711 CO -0.54 -0.25 0.20 -0.07 -2.27 0.00 0.00 179.45 176.52 3kxx h LEU 712 N -0.97 -0.03 -0.88 5.20 3.38 -1.41 -0.18 115.31 120.42 3kxx h LEU 712 Ca -0.06 0.18 0.06 0.00 0.09 0.00 0.00 57.88 58.16 3kxx h LEU 712 Cb 0.56 0.25 -0.06 0.00 0.09 0.00 0.00 40.66 41.50 3kxx h LEU 712 CO 0.10 -0.12 0.55 -0.07 0.09 0.00 0.00 178.44 178.98 3kxx h LEU 713 N 0.22 0.86 -1.44 1.67 3.38 -1.15 0.09 115.31 118.93 3kxx h LEU 713 Ca 0.50 0.02 -0.05 0.00 0.09 0.00 0.00 57.88 58.44 3kxx h LEU 713 Cb 0.95 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 41.53 3kxx h LEU 713 CO -0.62 0.54 -0.17 0.11 0.09 0.00 0.00 178.44 178.40 3kxx h LYS 714 N 0.99 0.15 -0.00 1.13 1.57 -0.98 -1.23 116.57 118.19 3kxx h LYS 714 Ca 0.39 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 59.13 3kxx h LYS 714 Cb 0.19 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.48 3kxx h LYS 714 CO -0.18 0.33 -0.03 0.39 -0.57 0.00 0.00 179.45 179.39 3kxx n GLU 715 N -4.27 0.74 -0.39 3.15 1.02 -0.49 -4.88 120.64 115.52 3kxx n GLU 715 Ca -0.01 -0.11 0.00 0.00 -0.02 0.00 0.00 57.16 57.02 3kxx n GLU 715 Cb 0.28 -1.50 0.00 0.00 -0.02 0.00 0.00 31.44 30.20 3kxx n GLU 715 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3kxx n GLY 716 N 1.19 0.77 3.75 0.62 0.00 -0.46 -5.04 105.19 106.02 3kxx n GLY 716 Ca 0.18 -0.30 -0.38 0.00 0.00 0.00 0.00 46.02 45.51 3kxx n GLY 716 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 3kxx s HIS 717 N -2.00 2.39 0.09 1.61 5.04 -0.10 -4.99 115.29 117.33 3kxx s HIS 717 Ca 0.00 1.38 -0.10 0.00 -1.54 0.00 0.00 55.06 54.80 3kxx s HIS 717 Cb 0.00 -3.76 0.01 0.00 0.04 0.00 0.00 32.58 28.87 3kxx s HIS 717 CO 0.00 -2.71 0.23 1.03 -2.34 0.00 0.00 174.74 170.95 3kxx s ARG 718 N -2.82 0.87 0.61 2.88 1.81 -1.26 -4.67 118.95 116.37 3kxx s ARG 718 Ca 0.69 -0.88 -0.15 0.00 -1.72 0.00 0.00 55.73 53.67 3kxx s ARG 718 Cb -0.39 0.36 -0.03 0.00 -0.45 0.00 0.00 34.95 34.44 3kxx s ARG 718 CO 0.47 -0.29 1.07 -1.64 -0.68 0.00 0.00 175.30 174.23 3kxx s MET 719 N -3.72 3.19 0.40 3.54 -1.94 -1.26 -5.04 119.30 114.47 3kxx s MET 719 Ca 0.04 1.21 -0.05 0.00 -1.71 0.00 0.00 55.69 55.17 3kxx s MET 719 Cb 0.04 -2.01 -0.05 0.00 2.01 0.00 0.00 34.83 34.82 3kxx s MET 719 CO -0.10 -0.91 0.69 -0.51 -0.01 0.00 0.00 175.02 174.17 3kxx s ASP 720 N -2.86 6.37 0.07 3.03 1.01 -1.26 -5.00 116.67 118.03 3kxx s ASP 720 Ca 0.64 0.85 -0.31 0.00 0.71 0.00 0.00 52.55 54.44 3kxx s ASP 720 Cb -0.16 -2.21 -0.10 0.00 1.01 0.00 0.00 42.92 41.46 3kxx s ASP 720 CO 0.39 -0.41 1.91 1.17 0.21 0.00 0.00 175.17 178.45 3kxx n LYS 721 N -1.67 2.81 -1.81 8.23 4.81 -1.26 -4.95 118.16 124.32 3kxx n LYS 721 Ca -0.00 1.03 -0.36 0.00 -0.87 0.00 0.00 58.31 58.11 3kxx n LYS 721 Cb 0.55 -2.95 0.06 0.00 0.02 0.00 0.00 35.03 32.70 3kxx n LYS 721 CO 0.00 0.00 0.00 -2.14 1.17 0.00 0.00 177.40 176.43 3kxx s PRO 722 N 3.68 2.68 0.62 1.64 0.02 -1.26 -4.97 135.00 137.41 3kxx s PRO 722 Ca 0.86 1.85 -0.18 0.00 0.02 0.00 0.00 61.00 63.55 3kxx s PRO 722 Cb -0.47 -1.89 -0.02 0.00 0.02 0.00 0.00 34.50 32.14 3kxx s PRO 722 CO 0.40 -1.44 1.19 -1.12 -0.33 0.00 0.00 177.00 175.71 3kxx s SER 723 N -1.69 5.07 -1.25 2.53 0.01 -1.26 -2.77 113.70 114.34 3kxx s SER 723 Ca 0.77 2.33 -0.01 0.00 1.31 0.00 0.00 55.95 60.36 3kxx s SER 723 Cb -0.31 -2.59 0.00 0.00 0.21 0.00 0.00 66.02 63.33 3kxx s SER 723 CO 0.38 -1.67 0.13 0.59 0.41 0.00 0.00 173.24 173.07 3kxx n ASN 724 N -1.82 -4.67 -4.05 2.44 3.02 -1.26 -4.86 115.26 104.06 3kxx n ASN 724 Ca 0.13 -0.07 -0.28 0.00 -0.03 0.00 0.00 54.58 54.33 3kxx n ASN 724 Cb 0.50 -3.73 -0.17 0.00 -0.61 0.00 0.00 39.78 35.77 3kxx n ASN 724 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3kxx s THR 726 N 1.02 3.07 0.40 0.00 -4.23 -1.26 -4.88 115.64 109.76 3kxx s THR 726 Ca -0.06 0.91 0.13 0.00 -1.18 0.00 0.00 61.69 61.49 3kxx s THR 726 Cb -0.15 -3.51 0.34 0.00 1.34 0.00 0.00 72.50 70.52 3kxx s THR 726 CO -0.02 0.09 1.91 0.78 -0.54 0.00 0.00 174.62 176.84 3kxx h ASN 727 N 2.66 0.48 -0.47 3.99 2.35 -1.99 -0.93 115.58 121.68 3kxx h ASN 727 Ca -0.49 0.03 0.09 0.00 -0.55 0.00 0.00 56.30 55.38 3kxx h ASN 727 Cb 1.24 -0.07 -0.07 0.00 0.05 0.00 0.00 38.32 39.46 3kxx h ASN 727 CO 0.63 0.25 0.02 -0.08 -1.65 0.00 0.00 177.43 176.59 3kxx h GLU 728 N 0.51 0.13 0.00 0.81 4.57 -2.01 -1.04 114.58 117.56 3kxx h GLU 728 Ca 0.39 -0.01 -0.12 0.00 -1.18 0.00 0.00 59.36 58.45 3kxx h GLU 728 Cb 0.79 -0.03 -0.02 0.00 -0.16 0.00 0.00 28.75 29.33 3kxx h GLU 728 CO -0.15 0.08 -0.56 -0.07 -1.18 0.00 0.00 179.01 177.14 3kxx h LEU 729 N 0.13 0.00 -0.50 1.64 3.38 -1.57 -3.24 115.31 115.15 3kxx h LEU 729 Ca 0.23 0.00 -0.17 0.00 0.09 0.00 0.00 57.88 58.04 3kxx h LEU 729 Cb 0.34 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.08 3kxx h LEU 729 CO -0.37 0.56 -0.66 0.22 0.09 0.00 0.00 178.44 178.27 3kxx h TYR 730 N 0.00 0.48 -0.34 1.13 3.20 -0.79 -2.85 116.97 117.80 3kxx h TYR 730 Ca -0.01 -0.20 -0.05 0.00 3.14 0.00 0.00 58.73 61.61 3kxx h TYR 730 Cb 1.23 -0.08 -0.02 0.00 1.54 0.00 0.00 36.73 39.40 3kxx h TYR 730 CO 0.00 0.92 -0.01 0.52 -1.64 0.00 0.00 178.16 177.95 3kxx h MET 731 N 0.26 0.53 -0.31 1.82 2.86 -1.24 -1.16 114.93 117.69 3kxx h MET 731 Ca -0.02 -0.12 -0.08 0.00 -2.06 0.00 0.00 59.70 57.42 3kxx h MET 731 Cb 1.21 -0.07 -0.02 0.00 0.06 0.00 0.00 31.60 32.78 3kxx h MET 731 CO 0.11 0.57 -0.15 1.98 1.06 0.00 0.00 176.91 180.48 3kxx h MET 732 N 0.51 0.55 -0.17 1.72 1.85 -1.55 0.54 114.93 118.37 3kxx h MET 732 Ca 0.11 -0.17 -0.03 0.00 -0.61 0.00 0.00 59.70 59.00 3kxx h MET 732 Cb 0.35 -0.05 -0.01 0.00 0.43 0.00 0.00 31.60 32.32 3kxx h MET 732 CO 0.01 0.68 0.01 0.52 -0.40 0.00 0.00 176.91 177.73 3kxx h MET 733 N 0.50 0.30 0.00 0.39 2.07 -1.03 -1.17 114.93 115.99 3kxx h MET 733 Ca 0.09 -0.09 -0.07 0.00 -2.07 0.00 0.00 59.70 57.56 3kxx h MET 733 Cb 0.55 -0.03 -0.01 0.00 -1.87 0.00 0.00 31.60 30.24 3kxx h MET 733 CO 0.03 0.50 -0.33 0.00 1.07 0.00 0.00 176.91 178.19 3kxx h ARG 734 N 0.06 0.00 -0.53 1.72 2.47 -1.08 -1.94 114.38 115.09 3kxx h ARG 734 Ca 0.05 0.00 -0.11 0.00 -1.26 0.00 0.00 59.98 58.66 3kxx h ARG 734 Cb 0.36 0.00 -0.02 0.00 -1.65 0.00 0.00 29.97 28.66 3kxx h ARG 734 CO 0.01 0.33 -0.09 -0.44 0.56 0.00 0.00 179.97 180.34 3kxx h ASP 735 N 0.00 0.97 0.64 7.04 5.19 -0.45 -2.63 116.42 127.18 3kxx h ASP 735 Ca -0.00 -0.31 -0.13 0.00 -0.62 0.00 0.00 57.03 55.97 3kxx h ASP 735 Cb 0.62 -0.26 -0.02 0.00 0.18 0.00 0.00 39.33 39.85 3kxx h ASP 735 CO 0.04 1.08 -0.63 0.00 -3.12 0.00 0.00 179.24 176.61 3kxx n TRP 737 N -3.77 1.77 -2.30 0.00 8.01 -0.77 -4.20 117.44 116.18 3kxx n TRP 737 Ca -0.01 -1.58 -0.41 0.00 -1.31 0.00 0.00 57.50 54.18 3kxx n TRP 737 Cb 0.63 -0.79 -0.03 0.00 -2.01 0.00 0.00 31.31 29.11 3kxx n TRP 737 CO 0.00 0.00 0.00 -1.58 -1.01 0.00 0.00 177.69 175.10 3kxx s HIS 738 N -1.97 3.34 0.20 -5.99 2.46 -1.17 -4.91 115.29 107.25 3kxx s HIS 738 Ca 0.34 1.36 -0.18 0.00 0.47 0.00 0.00 55.06 57.06 3kxx s HIS 738 Cb 0.28 -3.51 0.17 0.00 -0.13 0.00 0.00 32.58 29.39 3kxx s HIS 738 CO 0.04 -1.47 1.60 0.00 -2.47 0.00 0.00 174.74 172.44 3kxx h ALA 739 N 5.03 0.15 -2.24 1.58 0.00 -1.92 -3.38 119.26 118.49 3kxx h ALA 739 Ca -0.45 0.20 -0.58 0.00 0.00 0.00 0.00 54.91 54.08 3kxx h ALA 739 Cb 1.21 0.65 -0.06 0.00 0.00 0.00 0.00 17.79 19.59 3kxx h ALA 739 CO 0.74 -0.57 0.57 0.08 0.00 0.00 0.00 179.25 180.08 3kxx s VAL 740 N -6.11 4.79 0.36 0.00 1.01 -1.26 -4.86 120.40 114.33 3kxx s VAL 740 Ca -0.14 1.83 0.04 0.00 0.00 0.00 0.00 61.98 63.71 3kxx s VAL 740 Cb 0.17 -4.22 0.28 0.00 0.00 0.00 0.00 36.38 32.61 3kxx s VAL 740 CO 0.71 -0.06 1.97 1.55 0.00 0.00 0.00 175.10 179.27 3kxx h PRO 741 N 7.39 0.78 0.00 2.72 0.13 -1.95 -1.36 132.00 139.70 3kxx h PRO 741 Ca -0.25 -0.05 -0.05 0.00 -0.87 0.00 0.00 66.00 64.78 3kxx h PRO 741 Cb 1.10 -0.18 -0.01 0.00 0.13 0.00 0.00 31.00 32.05 3kxx h PRO 741 CO 0.89 0.51 -0.22 0.66 -0.23 0.00 0.00 178.00 179.61 3kxx h SER 742 N 0.80 0.00 0.59 1.44 4.64 -1.94 -2.58 113.55 116.50 3kxx h SER 742 Ca 0.29 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.61 3kxx h SER 742 Cb 0.14 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.23 3kxx h SER 742 CO -0.09 0.22 -0.01 0.00 -0.87 0.00 0.00 176.83 176.08 3kxx n GLN 743 N -3.35 0.41 -2.98 4.77 1.13 -0.52 -4.82 117.38 112.02 3kxx n GLN 743 Ca 0.00 -0.02 -0.31 0.00 -1.94 0.00 0.00 57.00 54.73 3kxx n GLN 743 Cb 0.45 -1.50 -0.04 0.00 0.11 0.00 0.00 30.24 29.25 3kxx n GLN 743 CO 0.00 0.00 0.00 1.03 -1.44 0.00 0.00 177.06 176.65 3kxx s ARG 744 N -2.60 3.88 1.16 -1.09 0.52 -0.98 -4.94 118.95 114.90 3kxx s ARG 744 Ca 0.27 0.56 -0.13 0.00 -0.52 0.00 0.00 55.73 55.91 3kxx s ARG 744 Cb 0.20 -2.41 0.28 0.00 0.52 0.00 0.00 34.95 33.54 3kxx s ARG 744 CO 0.47 0.05 1.00 -2.30 0.02 0.00 0.00 175.30 174.54 3kxx n PRO 745 N -0.89 -2.32 -4.33 3.54 -0.02 -1.26 -5.03 135.00 124.69 3kxx n PRO 745 Ca 0.03 -0.64 -0.31 0.00 -2.02 0.00 0.00 63.50 60.56 3kxx n PRO 745 Cb 0.54 -2.17 -0.10 0.00 -0.02 0.00 0.00 33.50 31.74 3kxx n PRO 745 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 3kxx s THR 746 N -2.42 3.43 0.60 3.45 -4.23 -1.26 -4.95 115.64 110.27 3kxx s THR 746 Ca 0.68 -1.10 0.28 0.00 -1.18 0.00 0.00 61.69 60.37 3kxx s THR 746 Cb -0.25 -2.56 0.37 0.00 1.34 0.00 0.00 72.50 71.39 3kxx s THR 746 CO 0.65 0.21 1.82 -0.26 -0.54 0.00 0.00 174.62 176.50 3kxx h PHE 747 N 3.94 0.00 -0.11 3.99 0.04 -1.94 0.39 116.94 123.25 3kxx h PHE 747 Ca -0.48 0.00 -0.02 0.00 2.80 0.00 0.00 57.97 60.26 3kxx h PHE 747 Cb 1.17 0.00 -0.00 0.00 2.20 0.00 0.00 35.95 39.31 3kxx h PHE 747 CO 0.59 0.00 -0.03 -0.22 -0.60 0.00 0.00 178.31 178.05 3kxx h LYS 748 N 0.00 0.21 -0.30 1.51 3.64 -1.93 -2.19 116.57 117.52 3kxx h LYS 748 Ca 0.21 -0.08 -0.11 0.00 -1.27 0.00 0.00 60.65 59.41 3kxx h LYS 748 Cb 1.31 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 33.11 3kxx h LYS 748 CO -0.00 0.52 -0.23 1.96 -2.27 0.00 0.00 179.45 179.43 3kxx h GLN 749 N -0.11 0.69 -0.64 1.90 4.20 -0.78 -3.03 115.11 117.33 3kxx h GLN 749 Ca 0.03 -0.34 0.08 0.00 0.06 0.00 0.00 58.65 58.48 3kxx h GLN 749 Cb 0.44 -0.00 -0.07 0.00 0.30 0.00 0.00 27.48 28.16 3kxx h GLN 749 CO 0.01 0.94 0.30 -0.07 -0.67 0.00 0.00 178.83 179.34 3kxx h LEU 750 N 0.44 0.37 -1.30 1.46 3.38 -0.73 0.13 115.31 119.06 3kxx h LEU 750 Ca 0.06 0.06 -0.02 0.00 0.09 0.00 0.00 57.88 58.07 3kxx h LEU 750 Cb 0.78 -0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.50 3kxx h LEU 750 CO 0.06 0.22 0.24 0.58 0.09 0.00 0.00 178.44 179.64 3kxx h VAL 751 N 0.53 1.17 0.16 1.22 2.07 -1.38 0.30 116.25 120.32 3kxx h VAL 751 Ca 0.31 -0.50 -0.01 0.00 0.82 0.00 0.00 66.70 67.33 3kxx h VAL 751 Cb 0.32 0.52 0.00 0.00 -1.52 0.00 0.00 31.29 30.61 3kxx h VAL 751 CO -0.26 0.20 -0.08 -0.33 0.02 0.00 0.00 177.57 177.13 3kxx h GLU 752 N 0.72 -0.21 -0.14 1.57 5.08 -0.93 -0.50 114.58 120.18 3kxx h GLU 752 Ca 0.18 0.01 -0.00 0.00 -1.00 0.00 0.00 59.36 58.55 3kxx h GLU 752 Cb 0.08 0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.37 3kxx h GLU 752 CO -0.02 0.16 0.07 -0.44 -1.00 0.00 0.00 179.01 177.77 3kxx h ASP 753 N -0.63 0.18 -0.01 1.42 3.32 -0.56 -1.73 116.42 118.40 3kxx h ASP 753 Ca -0.02 -0.10 -0.01 0.00 0.02 0.00 0.00 57.03 56.92 3kxx h ASP 753 Cb 0.47 -0.05 -0.00 0.00 0.22 0.00 0.00 39.33 39.97 3kxx h ASP 753 CO 0.04 0.23 -0.01 -0.07 -1.72 0.00 0.00 179.24 177.71 3kxx h LEU 754 N 0.11 0.06 -0.45 1.55 3.38 -0.46 -0.17 115.31 119.34 3kxx h LEU 754 Ca 0.05 -0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.93 3kxx h LEU 754 Cb 0.10 -0.02 -0.02 0.00 0.09 0.00 0.00 40.66 40.82 3kxx h LEU 754 CO -0.01 0.08 -0.03 -0.78 0.09 0.00 0.00 178.44 177.79 3kxx h ASP 755 N 0.07 0.81 0.06 -0.43 3.58 -0.56 -1.40 116.42 118.55 3kxx h ASP 755 Ca 0.02 -0.32 -0.11 0.00 0.42 0.00 0.00 57.03 57.04 3kxx h ASP 755 Cb 0.06 -0.22 -0.01 0.00 1.72 0.00 0.00 39.33 40.88 3kxx h ASP 755 CO 0.00 0.94 -0.34 -0.09 -2.88 0.00 0.00 179.24 176.87 3kxx h ARG 756 N 0.66 0.39 -0.16 0.28 2.43 -0.31 -1.80 114.38 115.87 3kxx h ARG 756 Ca 0.12 -0.17 -0.11 0.00 -0.81 0.00 0.00 59.98 59.01 3kxx h ARG 756 Cb 0.54 -0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 30.07 3kxx h ARG 756 CO 0.03 0.69 -0.40 0.82 -1.51 0.00 0.00 179.97 179.59 3kxx h ILE 757 N 0.34 1.31 -0.36 1.20 2.04 -0.84 -1.83 117.51 119.37 3kxx h ILE 757 Ca 0.04 -1.53 -0.17 0.00 1.00 0.00 0.00 64.86 64.20 3kxx h ILE 757 Cb 0.76 1.63 -0.00 0.00 -0.74 0.00 0.00 36.82 38.47 3kxx h ILE 757 CO 0.06 0.47 -0.43 0.58 0.00 0.00 0.00 178.15 178.82 3kxx h VAL 758 N 0.29 1.27 -0.75 1.67 2.07 -0.92 -0.28 116.25 119.61 3kxx h VAL 758 Ca 0.03 -1.61 -0.02 0.00 0.82 0.00 0.00 66.70 65.92 3kxx h VAL 758 Cb 0.84 1.45 -0.04 0.00 -1.52 0.00 0.00 31.29 32.02 3kxx h VAL 758 CO 0.07 0.54 0.39 0.00 0.02 0.00 0.00 177.57 178.58 3kxx h ALA 759 N 0.74 1.27 -0.00 1.67 0.00 -1.02 -0.41 119.26 121.52 3kxx h ALA 759 Ca 0.05 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 54.82 3kxx h ALA 759 Cb 1.03 -0.30 0.00 0.00 0.00 0.00 0.00 17.79 18.52 3kxx h ALA 759 CO 0.10 0.58 -0.02 -0.07 0.00 0.00 0.00 179.25 179.84 3kxx h LEU 760 N 1.06 0.02 -1.86 0.00 3.38 -1.19 -2.36 115.31 114.35 3kxx h LEU 760 Ca 0.26 -0.77 0.09 0.00 0.09 0.00 0.00 57.88 57.56 3kxx h LEU 760 Cb 0.06 -0.01 -0.02 0.00 0.09 0.00 0.00 40.66 40.78 3kxx h LEU 760 CO -0.04 0.78 0.30 0.74 0.09 0.00 0.00 178.44 180.31 3kxx h THR 761 N -0.74 0.86 -0.05 0.22 2.02 -0.95 0.14 112.91 114.40 3kxx h THR 761 Ca -0.00 -0.05 -0.17 0.00 0.77 0.00 0.00 66.41 66.95 3kxx h THR 761 Cb 0.78 0.69 -0.01 0.00 -1.74 0.00 0.00 68.15 67.88 3kxx h THR 761 CO 0.00 0.03 -0.72 -1.28 0.37 0.00 0.00 175.52 173.92 3kxx h SER 762 N 0.16 0.35 -2.14 4.18 0.87 -1.04 -3.36 113.55 112.57 3kxx h SER 762 Ca 0.20 -0.23 -0.58 0.00 -1.23 0.00 0.00 61.79 59.95 3kxx h SER 762 Cb 0.58 -0.10 -0.41 0.00 -0.44 0.00 0.00 62.40 62.03 3kxx h SER 762 CO -0.03 0.96 -0.78 0.59 -0.53 0.00 0.00 176.83 177.04 3kxx n ASN 763 N -3.81 2.64 -4.37 6.23 3.02 0.37 -5.01 115.26 114.34 3kxx n ASN 763 Ca -0.03 -3.23 -0.40 0.00 -0.03 0.00 0.00 54.58 50.88 3kxx n ASN 763 Cb 0.70 -0.65 -0.01 0.00 -0.61 0.00 0.00 39.78 39.21 3kxx n ASN 763 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3kxx n GLN 764 N 0.85 2.78 -0.16 3.52 6.02 -0.56 -4.78 117.38 125.06 3kxx n GLN 764 Ca 0.27 -2.94 0.00 0.00 -0.01 0.00 0.00 57.00 54.32 3kxx n GLN 764 Cb 0.46 -3.47 0.00 0.00 1.02 0.00 0.00 30.24 28.25 3kxx n GLN 764 CO 0.00 0.00 0.00 -0.85 -1.01 0.00 0.00 177.06 175.20