#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxx n GLY 459 N 0.00 1.30 3.40 0.00 0.00 -1.26 -4.90 105.19 103.73 3kxx n GLY 459 Ca 0.00 -1.91 -0.44 0.00 0.00 0.00 0.00 46.02 43.67 3kxx n GLY 459 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kxx s VAL 460 N -2.43 5.16 -0.69 1.61 1.01 -1.26 -4.92 120.40 118.88 3kxx s VAL 460 Ca 0.00 -0.93 0.00 0.00 0.00 0.00 0.00 61.98 61.05 3kxx s VAL 460 Cb 0.00 -4.16 0.00 0.00 0.00 0.00 0.00 36.38 32.23 3kxx s VAL 460 CO 0.00 -0.62 0.87 -1.20 0.00 0.00 0.00 175.10 174.15 3kxx n SER 461 N 5.41 0.01 0.05 3.32 7.64 -1.26 -0.29 113.62 128.51 3kxx n SER 461 Ca -0.11 0.36 -0.05 0.00 1.01 0.00 0.00 58.87 60.08 3kxx n SER 461 Cb 0.44 -0.36 -0.09 0.00 -1.01 0.00 0.00 64.21 63.18 3kxx n SER 461 CO 0.00 0.00 0.00 -0.33 -3.01 0.00 0.00 175.04 171.70 3kxx h GLU 462 N 0.00 0.00 -2.81 1.43 5.08 -1.98 -3.40 114.58 112.90 3kxx h GLU 462 Ca 0.00 0.00 -0.61 0.00 -1.00 0.00 0.00 59.36 57.75 3kxx h GLU 462 Cb 0.30 0.00 -0.40 0.00 0.50 0.00 0.00 28.75 29.15 3kxx h GLU 462 CO 0.00 0.71 -0.77 0.71 -1.00 0.00 0.00 179.01 178.66 3kxx s TYR 463 N -2.75 2.16 -0.30 4.33 2.02 0.61 -5.05 117.35 118.36 3kxx s TYR 463 Ca -0.00 -2.66 -0.10 0.00 -0.37 0.00 0.00 57.07 53.93 3kxx s TYR 463 Cb 0.09 -1.81 0.17 0.00 -0.40 0.00 0.00 41.96 40.01 3kxx s TYR 463 CO 0.81 -0.72 0.85 -2.00 -1.57 0.00 0.00 175.55 172.91 3kxx s GLU 464 N -0.28 0.39 -0.33 -0.62 -6.30 -1.25 -4.62 118.70 105.68 3kxx s GLU 464 Ca 0.25 0.85 0.05 0.00 -2.50 0.00 0.00 54.97 53.62 3kxx s GLU 464 Cb -0.09 0.50 0.18 0.00 0.00 0.00 0.00 34.13 34.71 3kxx s GLU 464 CO -0.11 -0.26 0.52 -0.51 0.02 0.00 0.00 175.26 174.91 3kxx s LEU 465 N 2.74 -1.16 -0.04 2.70 1.43 -1.26 -5.03 118.68 118.07 3kxx s LEU 465 Ca 0.03 -0.48 -0.03 0.00 -1.03 0.00 0.00 54.13 52.62 3kxx s LEU 465 Cb -0.10 1.55 -0.04 0.00 0.03 0.00 0.00 46.19 47.63 3kxx s LEU 465 CO -0.17 -0.27 0.11 -2.16 0.23 0.00 0.00 176.35 174.09 3kxx s PRO 466 N 2.29 3.24 -0.24 1.29 0.04 -1.26 -5.10 135.00 135.25 3kxx s PRO 466 Ca 0.12 -0.35 -0.04 0.00 0.04 0.00 0.00 61.00 60.77 3kxx s PRO 466 Cb -0.10 -2.99 -0.00 0.00 0.04 0.00 0.00 34.50 31.45 3kxx s PRO 466 CO -0.19 0.69 -0.01 -2.00 0.04 0.00 0.00 177.00 175.53 3kxx s GLU 467 N -1.54 3.25 -0.25 4.56 2.12 -1.26 -4.80 118.70 120.79 3kxx s GLU 467 Ca 0.21 -0.72 0.00 0.00 0.36 0.00 0.00 54.97 54.83 3kxx s GLU 467 Cb -0.12 -3.11 0.04 0.00 0.26 0.00 0.00 34.13 31.20 3kxx s GLU 467 CO 0.12 -0.28 -0.10 0.34 -0.54 0.00 0.00 175.26 174.80 3kxx s ASP 468 N 1.47 4.20 0.30 -1.70 -1.08 -1.26 -5.00 116.67 113.60 3kxx s ASP 468 Ca 0.04 -1.06 -0.00 0.00 -0.52 0.00 0.00 52.55 51.01 3kxx s ASP 468 Cb -0.15 -1.60 0.46 0.00 -1.46 0.00 0.00 42.92 40.17 3kxx s ASP 468 CO -0.02 -0.14 1.86 -0.65 0.52 0.00 0.00 175.17 176.75 3kxx h PRO 469 N 7.91 0.81 -0.57 4.34 0.11 -1.98 -0.21 132.00 142.41 3kxx h PRO 469 Ca -0.29 -0.14 0.09 0.00 0.11 0.00 0.00 66.00 65.77 3kxx h PRO 469 Cb 1.09 -0.13 -0.03 0.00 0.11 0.00 0.00 31.00 32.03 3kxx h PRO 469 CO 0.54 0.69 0.38 0.00 -0.21 0.00 0.00 178.00 179.41 3kxx h ARG 470 N 0.79 0.38 0.00 1.05 3.08 -2.03 -3.26 114.38 114.38 3kxx h ARG 470 Ca 0.18 -0.02 0.00 0.00 0.07 0.00 0.00 59.98 60.21 3kxx h ARG 470 Cb 0.22 -0.08 0.00 0.00 0.08 0.00 0.00 29.97 30.19 3kxx h ARG 470 CO -0.01 0.25 -0.93 0.91 -1.07 0.00 0.00 179.97 179.12 3kxx n TRP 471 N -4.47 0.00 -1.49 3.04 7.02 -1.18 -5.00 117.44 115.35 3kxx n TRP 471 Ca 0.09 0.00 -0.47 0.00 -1.02 0.00 0.00 57.50 56.10 3kxx n TRP 471 Cb 0.36 0.00 -0.06 0.00 -2.42 0.00 0.00 31.31 29.19 3kxx n TRP 471 CO 0.00 0.00 0.00 -1.91 -2.02 0.00 0.00 177.69 173.76 3kxx n GLU 472 N -1.46 1.23 -4.05 -0.99 4.07 -0.10 -2.88 120.64 116.47 3kxx n GLU 472 Ca 0.00 0.30 -0.35 0.00 -0.06 0.00 0.00 57.16 57.05 3kxx n GLU 472 Cb 0.00 -2.71 -0.09 0.00 -0.06 0.00 0.00 31.44 28.59 3kxx n GLU 472 CO 0.00 0.00 0.00 -1.17 -0.06 0.00 0.00 177.13 175.90 3kxx s LEU 473 N 8.17 3.92 0.04 4.31 2.96 -1.03 -4.94 118.68 132.10 3kxx s LEU 473 Ca 1.08 0.20 -0.33 0.00 -0.22 0.00 0.00 54.13 54.85 3kxx s LEU 473 Cb -0.68 -1.96 -0.12 0.00 0.50 0.00 0.00 46.19 43.93 3kxx s LEU 473 CO 0.43 0.28 1.81 -0.81 -1.32 0.00 0.00 176.35 176.74 3kxx n PRO 474 N 2.84 2.39 0.31 0.98 -0.04 -1.26 -4.56 135.00 135.66 3kxx n PRO 474 Ca -0.18 0.87 0.17 0.00 -0.04 0.00 0.00 63.50 64.32 3kxx n PRO 474 Cb 0.53 -2.72 0.88 0.00 -0.04 0.00 0.00 33.50 32.15 3kxx n PRO 474 CO 0.00 0.00 0.00 -0.09 -0.04 0.00 0.00 175.50 175.37 3kxx h ARG 475 N 8.38 0.00 0.00 0.54 2.43 -1.96 0.12 114.38 123.90 3kxx h ARG 475 Ca -0.47 0.00 -0.03 0.00 -0.81 0.00 0.00 59.98 58.67 3kxx h ARG 475 Cb 1.25 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 30.80 3kxx h ARG 475 CO 0.93 0.00 -0.33 0.38 -1.51 0.00 0.00 179.97 179.44 3kxx h ASP 476 N 0.00 0.00 -0.46 -3.80 3.04 -2.02 -3.27 116.42 109.90 3kxx h ASP 476 Ca 0.02 0.00 -0.25 0.00 -3.24 0.00 0.00 57.03 53.56 3kxx h ASP 476 Cb 0.59 0.00 -0.14 0.00 -1.04 0.00 0.00 39.33 38.74 3kxx h ASP 476 CO -0.00 0.11 0.32 0.54 -2.04 0.00 0.00 179.24 178.17 3kxx n ARG 477 N -3.04 1.60 -3.68 4.15 5.12 0.43 -4.76 116.66 116.49 3kxx n ARG 477 Ca 0.02 -1.41 -0.22 0.00 -1.93 0.00 0.00 57.85 54.31 3kxx n ARG 477 Cb 0.58 -1.55 -0.18 0.00 -1.16 0.00 0.00 32.46 30.15 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 -1.56 0.32 -0.47 0.55 2.96 -1.24 -1.91 118.68 117.34 3kxx s LEU 478 Ca 0.27 -0.15 -0.13 0.00 -0.22 0.00 0.00 54.13 53.89 3kxx s LEU 478 Cb 0.22 -0.24 0.09 0.00 0.50 0.00 0.00 46.19 46.76 3kxx s LEU 478 CO 0.04 -0.27 0.37 -0.69 -1.32 0.00 0.00 176.35 174.49 3kxx s VAL 479 N 2.11 4.89 0.34 1.68 1.01 0.42 -4.93 120.40 125.92 3kxx s VAL 479 Ca 0.04 -1.28 -0.28 0.00 0.00 0.00 0.00 61.98 60.46 3kxx s VAL 479 Cb -0.13 -3.99 -0.09 0.00 0.00 0.00 0.00 36.38 32.16 3kxx s VAL 479 CO -0.05 -0.63 1.18 -0.76 0.00 0.00 0.00 175.10 174.85 3kxx s LEU 480 N 1.56 4.38 0.00 3.92 1.43 -1.26 -0.20 118.68 128.51 3kxx s LEU 480 Ca 0.04 2.41 0.00 0.00 -1.03 0.00 0.00 54.13 55.55 3kxx s LEU 480 Cb -0.25 -3.78 0.00 0.00 0.03 0.00 0.00 46.19 42.19 3kxx s LEU 480 CO 0.04 -0.45 0.00 0.61 0.23 0.00 0.00 176.35 176.78 3kxx n GLY 481 N 0.86 5.21 3.83 -3.19 0.00 0.16 -4.91 105.19 107.15 3kxx n GLY 481 Ca 0.01 -1.59 -0.34 0.00 0.00 0.00 0.00 46.02 44.10 3kxx n GLY 481 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kxx s LYS 482 N 4.45 4.18 0.28 1.61 1.02 -1.22 -4.68 119.74 125.39 3kxx s LYS 482 Ca 0.00 0.86 -0.30 0.00 0.02 0.00 0.00 55.97 56.56 3kxx s LYS 482 Cb 0.00 -2.62 -0.11 0.00 -0.52 0.00 0.00 37.83 34.58 3kxx s LYS 482 CO 0.00 0.24 1.54 -2.14 -0.92 0.00 0.00 175.35 174.07 3kxx s PRO 483 N -2.51 4.17 -0.19 -1.68 0.02 -1.26 -0.97 135.00 132.58 3kxx s PRO 483 Ca 0.50 2.48 -0.21 0.00 0.02 0.00 0.00 61.00 63.80 3kxx s PRO 483 Cb -0.13 -3.05 -0.21 0.00 0.02 0.00 0.00 34.50 31.13 3kxx s PRO 483 CO 0.19 -0.55 0.31 -0.07 -0.33 0.00 0.00 177.00 176.55 3kxx h LEU 484 N 4.82 0.06 -8.25 -5.54 3.38 -0.65 -3.45 115.31 105.68 3kxx h LEU 484 Ca -0.47 -0.62 -0.08 0.00 0.09 0.00 0.00 57.88 56.80 3kxx h LEU 484 Cb 1.22 -0.02 -0.08 0.00 0.09 0.00 0.00 40.66 41.88 3kxx h LEU 484 CO 0.78 1.47 -0.06 -0.83 0.09 0.00 0.00 178.44 179.89 3kxx s GLY 485 N -4.84 0.64 0.06 0.83 0.00 -1.02 -5.04 107.32 97.95 3kxx s GLY 485 Ca -0.27 -0.94 -0.07 0.00 0.00 0.00 0.00 44.72 43.44 3kxx s GLY 485 CO 0.63 -0.62 0.14 1.85 0.00 0.00 0.00 173.10 175.10 3kxx s GLU 486 N -3.65 0.72 0.00 2.90 2.12 -1.26 -2.58 118.70 116.94 3kxx s GLU 486 Ca 0.22 -0.87 0.00 0.00 0.36 0.00 0.00 54.97 54.69 3kxx s GLU 486 Cb -0.02 0.28 0.00 0.00 0.26 0.00 0.00 34.13 34.66 3kxx s GLU 486 CO 0.11 -0.20 0.00 0.41 -0.54 0.00 0.00 175.26 175.04 3kxx n GLY 487 N 0.34 2.79 0.41 -1.50 0.00 -1.20 -5.05 105.19 100.98 3kxx n GLY 487 Ca -0.17 -1.14 -0.10 0.00 0.00 0.00 0.00 46.02 44.62 3kxx n GLY 487 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kxx h ALA 488 N 1.72 -0.43 -3.14 4.61 0.00 -2.05 -3.39 119.26 116.57 3kxx h ALA 488 Ca 0.00 0.10 -0.35 0.00 0.00 0.00 0.00 54.91 54.65 3kxx h ALA 488 Cb 0.00 1.06 -0.38 0.00 0.00 0.00 0.00 17.79 18.47 3kxx h ALA 488 CO 0.00 -0.89 -0.70 -0.06 0.00 0.00 0.00 179.25 177.61 3kxx s PHE 489 N -5.76 -0.03 0.00 0.00 2.99 -1.26 -5.10 117.98 108.83 3kxx s PHE 489 Ca -0.14 0.29 0.00 0.00 0.00 0.00 0.00 56.93 57.09 3kxx s PHE 489 Cb 0.12 -0.43 0.00 0.00 0.00 0.00 0.00 43.02 42.71 3kxx s PHE 489 CO 0.65 -0.29 0.00 0.41 -0.00 0.00 0.00 175.22 175.99 3kxx n GLY 490 N 5.31 2.53 2.99 4.36 0.00 -1.26 -4.98 105.19 114.13 3kxx n GLY 490 Ca -0.04 -1.80 -0.10 0.00 0.00 0.00 0.00 46.02 44.08 3kxx n GLY 490 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 3kxx s GLN 491 N -3.68 0.30 -0.21 1.61 -2.07 0.55 -3.23 119.66 112.93 3kxx s GLN 491 Ca 0.00 -0.46 -0.03 0.00 -1.82 0.00 0.00 55.36 53.05 3kxx s GLN 491 Cb 0.00 0.11 -0.01 0.00 -1.09 0.00 0.00 33.01 32.02 3kxx s GLN 491 CO 0.00 -0.05 -0.05 0.08 -1.32 0.00 0.00 175.29 173.94 3kxx s VAL 492 N -1.19 3.32 -0.04 3.63 1.01 -1.07 -1.39 120.40 124.68 3kxx s VAL 492 Ca -0.13 -0.51 0.06 0.00 0.00 0.00 0.00 61.98 61.39 3kxx s VAL 492 Cb -0.08 -2.50 -0.02 0.00 0.00 0.00 0.00 36.38 33.78 3kxx s VAL 492 CO -0.00 0.44 -0.21 0.68 0.00 0.00 0.00 175.10 176.01 3kxx s VAL 493 N 1.36 2.52 0.06 2.92 -7.23 -0.85 0.11 120.40 119.29 3kxx s VAL 493 Ca 0.04 -0.93 -0.31 0.00 -1.81 0.00 0.00 61.98 58.98 3kxx s VAL 493 Cb -0.14 -1.93 -0.06 0.00 0.56 0.00 0.00 36.38 34.80 3kxx s VAL 493 CO -0.03 0.58 1.28 -0.22 -0.31 0.00 0.00 175.10 176.41 3kxx s LEU 494 N -0.63 4.36 0.00 1.32 2.96 -0.14 -1.91 118.68 124.64 3kxx s LEU 494 Ca 0.10 2.10 0.02 0.00 -0.22 0.00 0.00 54.13 56.13 3kxx s LEU 494 Cb -0.11 -3.58 -0.01 0.00 0.50 0.00 0.00 46.19 43.00 3kxx s LEU 494 CO -0.00 -0.56 0.06 0.00 -1.32 0.00 0.00 176.35 174.52 3kxx n ALA 495 N 4.22 0.16 -3.74 5.97 0.00 -0.63 0.40 120.51 126.89 3kxx n ALA 495 Ca 0.10 -0.48 -0.16 0.00 0.00 0.00 0.00 53.44 52.90 3kxx n ALA 495 Cb 0.45 0.37 -0.16 0.00 0.00 0.00 0.00 19.45 20.10 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 -2.34 0.02 -0.25 0.00 2.02 0.72 -1.60 118.70 117.27 3kxx s GLU 496 Ca 0.08 0.20 -0.16 0.00 0.02 0.00 0.00 54.97 55.12 3kxx s GLU 496 Cb 0.00 -0.35 -0.03 0.00 0.10 0.00 0.00 34.13 33.85 3kxx s GLU 496 CO 0.06 -0.20 0.42 0.00 0.02 0.00 0.00 175.26 175.56 3kxx s ALA 497 N 1.29 3.57 0.09 5.21 0.00 -0.49 -0.43 121.76 131.00 3kxx s ALA 497 Ca -0.06 -0.69 -0.17 0.00 0.00 0.00 0.00 51.96 51.03 3kxx s ALA 497 Cb -0.13 -2.74 -0.07 0.00 0.00 0.00 0.00 23.12 20.18 3kxx s ALA 497 CO -0.03 -0.60 1.49 0.82 0.00 0.00 0.00 175.76 177.44 3kxx h ILE 498 N 5.31 1.28 -2.01 0.00 2.04 -1.64 -1.29 117.51 121.20 3kxx h ILE 498 Ca -0.32 -1.09 -0.54 0.00 1.00 0.00 0.00 64.86 63.91 3kxx h ILE 498 Cb 1.16 1.41 -0.39 0.00 -0.74 0.00 0.00 36.82 38.26 3kxx h ILE 498 CO 0.68 0.35 -1.11 0.61 0.00 0.00 0.00 178.15 178.68 3kxx n GLY 499 N -0.17 3.19 0.25 5.37 0.00 -1.26 -3.02 105.19 109.55 3kxx n GLY 499 Ca -0.03 -1.67 -0.07 0.00 0.00 0.00 0.00 46.02 44.25 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 3.70 0.68 -9.58 0.99 3.38 -1.77 -3.43 115.31 109.28 3kxx h LEU 500 Ca 0.08 -0.27 -0.55 0.00 0.09 0.00 0.00 57.88 57.23 3kxx h LEU 500 Cb 0.89 -0.19 -0.04 0.00 0.09 0.00 0.00 40.66 41.41 3kxx h LEU 500 CO 0.49 0.94 0.10 -0.62 0.09 0.00 0.00 178.44 179.44 3kxx s ASP 501 N -6.81 7.16 0.25 -0.43 -1.08 -1.26 -4.97 116.67 109.53 3kxx s ASP 501 Ca -0.08 1.38 0.06 0.00 -0.52 0.00 0.00 52.55 53.39 3kxx s ASP 501 Cb 0.13 -2.43 0.27 0.00 -1.46 0.00 0.00 42.92 39.43 3kxx s ASP 501 CO 0.83 0.09 1.57 0.11 0.52 0.00 0.00 175.17 178.29 3kxx h LYS 502 N 5.35 0.17 0.00 4.34 1.79 -2.01 -3.06 116.57 123.15 3kxx h LYS 502 Ca -0.45 -0.12 0.00 0.00 -2.18 0.00 0.00 60.65 57.90 3kxx h LYS 502 Cb 1.20 0.02 0.00 0.00 -1.58 0.00 0.00 32.23 31.87 3kxx h LYS 502 CO 0.69 0.73 -0.33 0.38 -1.08 0.00 0.00 179.45 179.84 3kxx h ASP 503 N 0.13 0.00 -2.27 0.86 3.04 -1.97 -3.38 116.42 112.83 3kxx h ASP 503 Ca -0.01 -0.01 -0.59 0.00 -3.24 0.00 0.00 57.03 53.18 3kxx h ASP 503 Cb 1.11 0.00 -0.40 0.00 -1.04 0.00 0.00 39.33 39.00 3kxx h ASP 503 CO 0.09 0.01 -0.86 0.29 -2.04 0.00 0.00 179.24 176.72 3kxx n LYS 504 N -2.84 1.29 0.00 4.15 4.76 -1.16 -4.93 118.16 119.43 3kxx n LYS 504 Ca 0.03 -3.80 0.09 0.00 -2.87 0.00 0.00 58.31 51.76 3kxx n LYS 504 Cb 0.52 -1.74 0.48 0.00 -1.84 0.00 0.00 35.03 32.45 3kxx n LYS 504 CO 0.00 0.00 0.00 -0.35 -1.37 0.00 0.00 177.40 175.68 3kxx n PRO 505 N 1.58 0.34 -0.37 1.97 -0.04 -1.18 -2.59 135.00 134.71 3kxx n PRO 505 Ca 0.25 0.09 0.08 0.00 -0.04 0.00 0.00 63.50 63.88 3kxx n PRO 505 Cb 0.46 -1.50 0.23 0.00 -0.04 0.00 0.00 33.50 32.65 3kxx n PRO 505 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 3kxx n ASN 506 N -1.21 3.62 -4.31 3.54 3.02 -1.26 -4.09 115.26 114.56 3kxx n ASN 506 Ca 0.10 -2.77 -0.36 0.00 -0.03 0.00 0.00 54.58 51.51 3kxx n ASN 506 Cb 0.12 -0.46 -0.13 0.00 -0.61 0.00 0.00 39.78 38.70 3kxx n ASN 506 CO 0.00 0.00 0.00 -0.13 -2.62 0.00 0.00 177.26 174.51 3kxx s ARG 507 N -2.39 3.11 0.23 3.52 1.81 -1.07 -5.04 118.95 119.14 3kxx s ARG 507 Ca 0.37 -0.83 -0.21 0.00 -1.72 0.00 0.00 55.73 53.34 3kxx s ARG 507 Cb 0.29 -3.23 -0.08 0.00 -0.45 0.00 0.00 34.95 31.47 3kxx s ARG 507 CO 0.10 -0.38 0.77 0.08 -0.68 0.00 0.00 175.30 175.19 3kxx s VAL 508 N 1.47 4.49 -0.02 3.52 1.01 -1.23 -4.15 120.40 125.48 3kxx s VAL 508 Ca 0.03 1.41 0.01 0.00 0.00 0.00 0.00 61.98 63.43 3kxx s VAL 508 Cb -0.16 -3.91 0.01 0.00 0.00 0.00 0.00 36.38 32.32 3kxx s VAL 508 CO 0.00 0.22 -0.03 0.42 0.00 0.00 0.00 175.10 175.71 3kxx s THR 509 N -1.51 0.34 0.16 3.92 -4.23 -0.48 -4.96 115.64 108.88 3kxx s THR 509 Ca 0.44 -0.11 -0.31 0.00 -1.18 0.00 0.00 61.69 60.53 3kxx s THR 509 Cb -0.18 -0.34 -0.08 0.00 1.34 0.00 0.00 72.50 73.24 3kxx s THR 509 CO 0.22 0.14 1.37 -0.54 -0.54 0.00 0.00 174.62 175.27 3kxx s LYS 510 N 0.37 4.34 0.18 3.99 1.02 -1.26 -1.40 119.74 126.97 3kxx s LYS 510 Ca -0.04 2.10 -0.01 0.00 0.02 0.00 0.00 55.97 58.03 3kxx s LYS 510 Cb -0.07 -3.21 -0.04 0.00 -0.52 0.00 0.00 37.83 33.98 3kxx s LYS 510 CO -0.00 -0.38 0.11 0.14 -0.92 0.00 0.00 175.35 174.30 3kxx s VAL 511 N 0.67 0.04 -0.15 3.17 -7.23 -0.63 -4.33 120.40 111.94 3kxx s VAL 511 Ca 0.62 -1.94 -0.00 0.00 -1.81 0.00 0.00 61.98 58.84 3kxx s VAL 511 Cb -0.37 -2.31 -0.00 0.00 0.56 0.00 0.00 36.38 34.25 3kxx s VAL 511 CO 0.34 -0.17 -0.14 0.00 -0.31 0.00 0.00 175.10 174.81 3kxx s ALA 512 N -4.11 2.53 -0.27 1.32 0.00 -0.36 -1.61 121.76 119.26 3kxx s ALA 512 Ca 0.33 -1.02 -0.06 0.00 0.00 0.00 0.00 51.96 51.20 3kxx s ALA 512 Cb 0.07 -1.24 -0.00 0.00 0.00 0.00 0.00 23.12 21.94 3kxx s ALA 512 CO 0.08 -0.00 0.05 0.08 0.00 0.00 0.00 175.76 175.97 3kxx s VAL 513 N 0.77 3.91 -0.13 0.00 1.01 -0.80 -0.10 120.40 125.06 3kxx s VAL 513 Ca -0.06 -0.53 -0.20 0.00 0.00 0.00 0.00 61.98 61.19 3kxx s VAL 513 Cb -0.15 -2.93 -0.04 0.00 0.00 0.00 0.00 36.38 33.26 3kxx s VAL 513 CO 0.01 0.21 0.55 -0.54 0.00 0.00 0.00 175.10 175.33 3kxx s LYS 514 N 1.52 4.32 0.26 2.72 1.02 -0.74 -2.01 119.74 126.83 3kxx s LYS 514 Ca 0.04 0.55 -0.02 0.00 0.02 0.00 0.00 55.97 56.56 3kxx s LYS 514 Cb -0.16 -3.48 -0.02 0.00 -0.52 0.00 0.00 37.83 33.65 3kxx s LYS 514 CO 0.01 0.03 0.29 0.00 -0.92 0.00 0.00 175.35 174.77 3kxx s MET 515 N 1.00 1.51 0.63 1.68 0.23 -0.49 -2.02 119.30 121.85 3kxx s MET 515 Ca 0.28 -1.66 0.02 0.00 -1.03 0.00 0.00 55.69 53.30 3kxx s MET 515 Cb -0.16 0.35 0.09 0.00 -1.53 0.00 0.00 34.83 33.58 3kxx s MET 515 CO 0.12 -0.56 0.88 -0.51 -2.03 0.00 0.00 175.02 172.91 3kxx s LEU 516 N -3.19 3.11 0.57 0.18 1.43 -1.26 -0.33 118.68 119.20 3kxx s LEU 516 Ca 0.35 -0.33 0.07 0.00 -1.03 0.00 0.00 54.13 53.19 3kxx s LEU 516 Cb 0.03 -2.23 0.07 0.00 0.03 0.00 0.00 46.19 44.09 3kxx s LEU 516 CO 0.16 -1.52 0.61 -0.54 0.23 0.00 0.00 176.35 175.29 3kxx s LYS 517 N -4.92 2.24 0.29 1.70 1.02 -1.26 -4.62 119.74 114.18 3kxx s LYS 517 Ca 0.62 -1.88 0.10 0.00 0.02 0.00 0.00 55.97 54.83 3kxx s LYS 517 Cb -0.07 -2.35 0.41 0.00 -0.52 0.00 0.00 37.83 35.30 3kxx s LYS 517 CO 0.41 -0.80 1.65 1.03 -0.92 0.00 0.00 175.35 176.73 3kxx h SER 518 N 0.42 0.06 -2.45 2.83 0.87 -2.03 -3.26 113.55 109.98 3kxx h SER 518 Ca -0.32 -0.03 -0.73 0.00 -1.23 0.00 0.00 61.79 59.48 3kxx h SER 518 Cb 1.30 -0.02 -0.33 0.00 -0.44 0.00 0.00 62.40 62.91 3kxx h SER 518 CO 0.49 0.60 0.31 -0.90 -0.53 0.00 0.00 176.83 176.80 3kxx n ASP 519 N -3.89 5.80 -4.94 6.23 5.75 -1.26 -5.03 116.55 119.22 3kxx n ASP 519 Ca -0.02 -3.56 -0.22 0.00 -0.01 0.00 0.00 54.79 50.99 3kxx n ASP 519 Cb 0.57 -0.98 -0.03 0.00 -1.03 0.00 0.00 41.12 39.64 3kxx n ASP 519 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 3kxx s ALA 520 N -3.32 3.87 0.33 2.12 0.00 -1.23 -5.04 121.76 118.49 3kxx s ALA 520 Ca 0.39 -1.22 0.08 0.00 0.00 0.00 0.00 51.96 51.20 3kxx s ALA 520 Cb 0.15 -1.66 -0.03 0.00 0.00 0.00 0.00 23.12 21.58 3kxx s ALA 520 CO -0.03 0.31 0.24 0.95 0.00 0.00 0.00 175.76 177.22 3kxx s THR 521 N -1.95 3.47 0.48 0.00 -4.23 -1.26 -5.02 115.64 107.13 3kxx s THR 521 Ca 0.34 -1.48 0.13 0.00 -1.18 0.00 0.00 61.69 59.50 3kxx s THR 521 Cb -0.09 -3.14 0.27 0.00 1.34 0.00 0.00 72.50 70.88 3kxx s THR 521 CO 0.28 -0.20 2.11 -0.33 -0.54 0.00 0.00 174.62 175.95 3kxx h GLU 522 N 1.37 0.21 -0.80 3.99 5.08 -2.00 -2.08 114.58 120.35 3kxx h GLU 522 Ca -0.45 -0.01 -0.03 0.00 -1.00 0.00 0.00 59.36 57.87 3kxx h GLU 522 Cb 1.25 -0.05 -0.04 0.00 0.50 0.00 0.00 28.75 30.42 3kxx h GLU 522 CO 0.60 0.14 0.38 -0.22 -1.00 0.00 0.00 179.01 178.90 3kxx h LYS 523 N 0.22 1.15 -0.12 2.33 1.63 -1.99 -2.14 116.57 117.64 3kxx h LYS 523 Ca 0.06 -0.17 -0.02 0.00 -0.85 0.00 0.00 60.65 59.67 3kxx h LYS 523 Cb -0.02 -0.21 -0.00 0.00 -0.60 0.00 0.00 32.23 31.40 3kxx h LYS 523 CO -0.01 0.89 -0.00 -0.44 -3.45 0.00 0.00 179.45 176.43 3kxx h ASP 524 N 1.14 0.22 -0.42 4.20 3.32 -1.78 -0.70 116.42 122.40 3kxx h ASP 524 Ca 0.27 -0.32 0.07 0.00 0.02 0.00 0.00 57.03 57.07 3kxx h ASP 524 Cb 0.12 -0.06 -0.02 0.00 0.22 0.00 0.00 39.33 39.59 3kxx h ASP 524 CO -0.03 0.48 0.28 0.25 -1.72 0.00 0.00 179.24 178.50 3kxx h LEU 525 N -0.05 0.24 -0.06 1.55 5.85 -1.43 0.22 115.31 121.63 3kxx h LEU 525 Ca 0.03 0.00 -0.25 0.00 0.84 0.00 0.00 57.88 58.51 3kxx h LEU 525 Cb 0.37 -0.05 0.01 0.00 0.37 0.00 0.00 40.66 41.36 3kxx h LEU 525 CO 0.01 0.16 -1.06 0.77 -0.34 0.00 0.00 178.44 177.97 3kxx h SER 526 N 0.28 0.54 -0.42 1.25 4.64 -1.10 -2.36 113.55 116.36 3kxx h SER 526 Ca 0.19 -0.47 -0.06 0.00 -0.47 0.00 0.00 61.79 60.98 3kxx h SER 526 Cb 0.38 -0.17 -0.02 0.00 -0.31 0.00 0.00 62.40 62.29 3kxx h SER 526 CO -0.04 1.30 0.05 0.44 -0.87 0.00 0.00 176.83 177.71 3kxx h ASP 527 N 0.19 0.69 -0.57 4.97 3.32 0.57 0.81 116.42 126.40 3kxx h ASP 527 Ca -0.11 -0.28 -0.05 0.00 0.02 0.00 0.00 57.03 56.62 3kxx h ASP 527 Cb 1.73 -0.18 -0.03 0.00 0.22 0.00 0.00 39.33 41.06 3kxx h ASP 527 CO 0.18 0.79 0.17 0.25 -1.72 0.00 0.00 179.24 178.92 3kxx h LEU 528 N 0.56 0.87 -0.02 1.55 5.85 -0.72 0.02 115.31 123.42 3kxx h LEU 528 Ca 0.13 -0.15 -0.01 0.00 0.84 0.00 0.00 57.88 58.68 3kxx h LEU 528 Cb 0.41 -0.23 0.00 0.00 0.37 0.00 0.00 40.66 41.22 3kxx h LEU 528 CO 0.01 0.82 -0.04 0.40 -0.34 0.00 0.00 178.44 179.29 3kxx h ILE 529 N 0.90 1.45 -0.63 4.05 2.04 -1.14 -1.75 117.51 122.43 3kxx h ILE 529 Ca 0.20 -1.40 0.17 0.00 1.00 0.00 0.00 64.86 64.82 3kxx h ILE 529 Cb 0.28 2.35 -0.03 0.00 -0.74 0.00 0.00 36.82 38.68 3kxx h ILE 529 CO -0.01 0.37 0.45 -1.28 0.00 0.00 0.00 178.15 177.69 3kxx h SER 530 N -0.49 0.08 0.08 1.72 0.87 0.87 -0.51 113.55 116.16 3kxx h SER 530 Ca 0.00 0.01 -0.14 0.00 -1.23 0.00 0.00 61.79 60.43 3kxx h SER 530 Cb 0.63 -0.01 0.01 0.00 -0.44 0.00 0.00 62.40 62.60 3kxx h SER 530 CO 0.01 0.04 -0.58 -0.08 -0.53 0.00 0.00 176.83 175.69 3kxx h GLU 531 N 0.09 0.25 -0.54 2.24 4.81 -0.90 -1.57 114.58 118.96 3kxx h GLU 531 Ca 0.30 -0.38 0.07 0.00 -0.13 0.00 0.00 59.36 59.23 3kxx h GLU 531 Cb 1.09 0.13 -0.06 0.00 0.63 0.00 0.00 28.75 30.54 3kxx h GLU 531 CO -0.03 1.14 0.21 1.98 -0.73 0.00 0.00 179.01 181.58 3kxx h MET 532 N -0.44 0.39 -0.33 1.92 4.05 -0.31 -0.32 114.93 119.87 3kxx h MET 532 Ca -0.09 -0.02 -0.16 0.00 -0.28 0.00 0.00 59.70 59.14 3kxx h MET 532 Cb 1.41 -0.09 -0.00 0.00 -0.80 0.00 0.00 31.60 32.12 3kxx h MET 532 CO 0.11 0.26 -0.41 0.93 0.23 0.00 0.00 176.91 178.03 3kxx h GLU 533 N 0.40 0.87 -1.00 0.39 4.39 -1.23 -3.08 114.58 115.31 3kxx h GLU 533 Ca 0.26 -0.49 0.02 0.00 0.34 0.00 0.00 59.36 59.49 3kxx h GLU 533 Cb 0.28 0.03 -0.05 0.00 -0.10 0.00 0.00 28.75 28.90 3kxx h GLU 533 CO -0.25 1.13 0.66 1.98 -1.16 0.00 0.00 179.01 181.37 3kxx h MET 534 N 0.66 1.29 -0.09 2.33 4.05 -0.61 -2.47 114.93 120.09 3kxx h MET 534 Ca 0.04 -0.08 0.00 0.00 -0.28 0.00 0.00 59.70 59.39 3kxx h MET 534 Cb 1.01 -0.29 -0.00 0.00 -0.80 0.00 0.00 31.60 31.51 3kxx h MET 534 CO 0.10 0.85 0.06 0.52 0.23 0.00 0.00 176.91 178.67 3kxx h MET 535 N 1.32 0.12 -0.48 0.39 2.86 -1.03 -0.61 114.93 117.49 3kxx h MET 535 Ca 0.38 -0.01 0.08 0.00 -2.06 0.00 0.00 59.70 58.09 3kxx h MET 535 Cb -0.09 -0.03 -0.03 0.00 0.06 0.00 0.00 31.60 31.51 3kxx h MET 535 CO -0.10 0.09 0.33 0.87 1.06 0.00 0.00 176.91 179.16 3kxx h LYS 536 N 0.11 0.32 0.09 1.72 1.57 -1.38 -2.09 116.57 116.92 3kxx h LYS 536 Ca 0.03 -0.02 -0.00 0.00 -1.87 0.00 0.00 60.65 58.79 3kxx h LYS 536 Cb -0.00 -0.07 0.00 0.00 0.08 0.00 0.00 32.23 32.24 3kxx h LYS 536 CO -0.01 0.21 -0.04 1.98 -0.57 0.00 0.00 179.45 181.02 3kxx h MET 537 N 0.33 -0.12 -0.54 3.15 4.05 -1.01 -3.34 114.93 117.45 3kxx h MET 537 Ca 0.22 0.01 0.10 0.00 -0.28 0.00 0.00 59.70 59.75 3kxx h MET 537 Cb 0.44 0.03 -0.11 0.00 -0.80 0.00 0.00 31.60 31.16 3kxx h MET 537 CO -0.05 0.32 -0.28 0.82 0.23 0.00 0.00 176.91 177.95 3kxx h ILE 538 N -0.95 0.25 0.00 1.77 2.04 -0.89 -3.48 117.51 116.25 3kxx h ILE 538 Ca -0.01 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.85 3kxx h ILE 538 Cb 0.50 0.25 0.00 0.00 -0.74 0.00 0.00 36.82 36.83 3kxx h ILE 538 CO 0.02 0.00 0.00 0.61 0.00 0.00 0.00 178.15 178.78 3kxx n GLY 539 N -1.43 -0.02 3.51 5.37 0.00 -0.81 -4.96 105.19 106.85 3kxx n GLY 539 Ca 0.04 -1.94 -0.31 0.00 0.00 0.00 0.00 46.02 43.81 3kxx n GLY 539 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kxx s LYS 540 N 0.00 2.26 -0.29 1.61 1.02 -1.26 -4.78 119.74 118.30 3kxx s LYS 540 Ca 0.00 -0.88 -0.18 0.00 0.02 0.00 0.00 55.97 54.93 3kxx s LYS 540 Cb 0.00 -2.31 0.14 0.00 -0.52 0.00 0.00 37.83 35.13 3kxx s LYS 540 CO 0.00 0.56 0.96 -1.58 -0.92 0.00 0.00 175.35 174.37 3kxx s HIS 541 N -0.96 -0.60 0.45 3.18 2.46 -1.26 -5.04 115.29 113.51 3kxx s HIS 541 Ca 0.16 1.23 0.27 0.00 0.47 0.00 0.00 55.06 57.19 3kxx s HIS 541 Cb -0.11 0.37 1.31 0.00 -0.13 0.00 0.00 32.58 34.03 3kxx s HIS 541 CO 0.06 -0.29 1.73 -0.22 -2.47 0.00 0.00 174.74 173.55 3kxx h LYS 542 N 5.78 0.20 -0.97 2.88 1.63 -1.99 0.13 116.57 124.23 3kxx h LYS 542 Ca -0.28 -0.01 -0.60 0.00 -0.85 0.00 0.00 60.65 58.91 3kxx h LYS 542 Cb 1.19 -0.05 -0.30 0.00 -0.60 0.00 0.00 32.23 32.48 3kxx h LYS 542 CO 0.18 0.13 0.72 0.09 -3.45 0.00 0.00 179.45 177.12 3kxx n ASN 543 N -4.52 5.94 -3.71 4.20 4.13 -1.26 -4.79 115.26 115.25 3kxx n ASN 543 Ca 0.29 -3.72 -0.12 0.00 1.68 0.00 0.00 54.58 52.71 3kxx n ASN 543 Cb 1.15 -0.90 -0.10 0.00 -1.54 0.00 0.00 39.78 38.39 3kxx n ASN 543 CO 0.00 0.00 0.00 -0.63 0.28 0.00 0.00 177.26 176.91 3kxx s ILE 544 N -4.18 -0.01 0.10 2.41 1.01 0.03 -3.06 121.20 117.50 3kxx s ILE 544 Ca 0.61 0.03 -0.31 0.00 0.00 0.00 0.00 60.65 60.98 3kxx s ILE 544 Cb 0.49 -0.64 -0.10 0.00 0.01 0.00 0.00 42.46 42.22 3kxx s ILE 544 CO 0.04 0.01 1.86 -0.63 0.00 0.00 0.00 174.94 176.22 3kxx s ILE 545 N 0.65 2.69 -0.12 2.92 -1.09 -0.50 -4.53 121.20 121.23 3kxx s ILE 545 Ca -0.03 0.06 -0.07 0.00 -2.23 0.00 0.00 60.65 58.37 3kxx s ILE 545 Cb -0.05 -3.04 -0.04 0.00 -1.58 0.00 0.00 42.46 37.75 3kxx s ILE 545 CO -0.04 -0.00 0.15 0.20 -1.23 0.00 0.00 174.94 174.01 3kxx s ASN 546 N 3.21 6.40 -0.08 3.58 -0.87 -1.26 -4.95 114.94 120.97 3kxx s ASN 546 Ca 0.83 0.48 -0.30 0.00 -1.57 0.00 0.00 52.86 52.30 3kxx s ASN 546 Cb -0.45 -2.07 -0.03 0.00 -0.02 0.00 0.00 41.25 38.68 3kxx s ASN 546 CO 0.38 0.41 1.30 -0.22 -2.57 0.00 0.00 177.10 176.39 3kxx s LEU 547 N -1.03 4.26 -0.13 0.60 2.96 -1.26 -2.95 118.68 121.12 3kxx s LEU 547 Ca 0.15 1.87 0.02 0.00 -0.22 0.00 0.00 54.13 55.94 3kxx s LEU 547 Cb -0.12 -3.55 -0.24 0.00 0.50 0.00 0.00 46.19 42.78 3kxx s LEU 547 CO 0.04 -0.70 0.30 0.18 -1.32 0.00 0.00 176.35 174.86 3kxx n LEU 548 N 5.86 2.05 0.00 -0.68 4.77 -0.33 -4.99 117.00 123.67 3kxx n LEU 548 Ca 0.13 0.18 0.02 0.00 -0.03 0.00 0.00 56.01 56.31 3kxx n LEU 548 Cb 0.45 -0.63 0.01 0.00 -2.33 0.00 0.00 43.42 40.91 3kxx n LEU 548 CO 0.57 0.73 0.67 0.61 -1.33 0.00 0.00 177.39 178.64 3kxx n GLY 549 N 1.92 0.32 3.62 -0.72 0.00 -1.08 -5.03 105.19 104.23 3kxx n GLY 549 Ca -0.31 -0.95 -0.09 0.00 0.00 0.00 0.00 46.02 44.67 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 -1.60 -1.98 -0.20 4.61 0.00 -1.14 -0.76 121.76 120.70 3kxx s ALA 550 Ca 0.18 1.78 -0.07 0.00 0.00 0.00 0.00 51.96 53.86 3kxx s ALA 550 Cb -0.00 -1.26 -0.04 0.00 0.00 0.00 0.00 23.12 21.82 3kxx s ALA 550 CO -0.01 -0.25 0.06 0.00 0.00 0.00 0.00 175.76 175.57 3kxx n THR 552 N 3.97 0.00 -0.09 0.00 -2.24 -1.26 -1.17 114.28 113.50 3kxx n THR 552 Ca -0.16 0.00 -0.07 0.00 -2.27 0.00 0.00 64.05 61.55 3kxx n THR 552 Cb 0.52 -0.73 -0.05 0.00 -2.10 0.00 0.00 70.33 67.97 3kxx n THR 552 CO 0.00 0.00 0.00 1.56 -0.57 0.00 0.00 175.07 176.06 3kxx h GLN 553 N 0.00 -0.18 -5.25 -0.78 1.08 -1.93 -3.42 115.11 104.64 3kxx h GLN 553 Ca 0.00 0.01 -0.67 0.00 -1.45 0.00 0.00 58.65 56.54 3kxx h GLN 553 Cb 0.35 0.04 -0.31 0.00 -0.05 0.00 0.00 27.48 27.51 3kxx h GLN 553 CO 0.00 -0.12 -0.83 -0.51 -0.95 0.00 0.00 178.83 176.42 3kxx s ASP 554 N -3.95 3.43 0.00 1.46 1.01 -1.26 -5.04 116.67 112.32 3kxx s ASP 554 Ca -0.07 -0.51 0.00 0.00 0.71 0.00 0.00 52.55 52.68 3kxx s ASP 554 Cb 0.04 -1.50 0.00 0.00 1.01 0.00 0.00 42.92 42.47 3kxx s ASP 554 CO 0.31 0.11 0.00 0.61 0.21 0.00 0.00 175.17 176.42 3kxx n GLY 555 N 3.86 -1.79 3.75 0.21 0.00 -1.26 -4.99 105.19 104.97 3kxx n GLY 555 Ca -0.19 -1.78 -0.35 0.00 0.00 0.00 0.00 46.02 43.70 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 0.00 2.70 0.01 1.61 0.04 -1.26 -4.94 135.00 133.16 3kxx s PRO 556 Ca 0.00 1.71 -0.30 0.00 0.04 0.00 0.00 61.00 62.45 3kxx s PRO 556 Cb 0.00 -1.91 -0.03 0.00 0.04 0.00 0.00 34.50 32.60 3kxx s PRO 556 CO 0.00 -1.39 0.99 -1.17 0.04 0.00 0.00 177.00 175.47 3kxx s LEU 557 N -4.54 4.38 -0.17 -3.56 2.96 -1.26 -4.70 118.68 111.79 3kxx s LEU 557 Ca 0.74 1.68 0.00 0.00 -0.22 0.00 0.00 54.13 56.34 3kxx s LEU 557 Cb -0.28 -3.57 0.03 0.00 0.50 0.00 0.00 46.19 42.87 3kxx s LEU 557 CO 0.38 -0.26 -0.12 -0.31 -1.32 0.00 0.00 176.35 174.72 3kxx s TYR 558 N 0.96 2.23 -0.57 5.38 2.02 -0.31 -4.53 117.35 122.52 3kxx s TYR 558 Ca 0.52 -1.35 -0.11 0.00 -0.37 0.00 0.00 57.07 55.76 3kxx s TYR 558 Cb -0.21 -1.59 0.15 0.00 -0.40 0.00 0.00 41.96 39.90 3kxx s TYR 558 CO 0.28 -0.69 0.47 0.08 -1.57 0.00 0.00 175.55 174.12 3kxx s VAL 559 N 1.46 4.62 -0.21 0.71 1.01 -0.85 -1.02 120.40 126.12 3kxx s VAL 559 Ca 0.02 -2.00 -0.29 0.00 0.00 0.00 0.00 61.98 59.71 3kxx s VAL 559 Cb -0.14 -3.98 0.00 0.00 0.00 0.00 0.00 36.38 32.26 3kxx s VAL 559 CO -0.10 -0.86 1.13 -0.63 0.00 0.00 0.00 175.10 174.65 3kxx s ILE 560 N 1.01 4.52 0.47 2.22 1.01 0.06 -1.79 121.20 128.69 3kxx s ILE 560 Ca 0.09 1.83 0.01 0.00 0.00 0.00 0.00 60.65 62.58 3kxx s ILE 560 Cb -0.23 -4.19 -0.00 0.00 0.01 0.00 0.00 42.46 38.04 3kxx s ILE 560 CO -0.02 -0.17 0.04 1.33 0.00 0.00 0.00 174.94 176.11 3kxx n VAL 561 N 5.37 0.00 -2.82 2.92 0.24 0.86 -1.18 118.33 123.72 3kxx n VAL 561 Ca 0.13 -2.31 -0.36 0.00 -2.04 0.00 0.00 64.34 59.75 3kxx n VAL 561 Cb 0.46 0.56 -0.06 0.00 -1.47 0.00 0.00 33.84 33.32 3kxx n VAL 561 CO 0.00 0.00 0.00 -1.83 -2.14 0.00 0.00 176.83 172.86 3kxx s GLU 562 N -3.70 4.51 0.06 7.34 -1.05 -1.15 -1.23 118.70 123.48 3kxx s GLU 562 Ca 0.05 1.26 -0.30 0.00 -0.15 0.00 0.00 54.97 55.83 3kxx s GLU 562 Cb 0.00 -2.74 -0.05 0.00 -0.44 0.00 0.00 34.13 30.90 3kxx s GLU 562 CO 0.04 0.26 1.16 -0.47 0.95 0.00 0.00 175.26 177.19 3kxx s TYR 563 N -1.67 3.48 -0.58 4.83 5.04 -1.26 -4.50 117.35 122.70 3kxx s TYR 563 Ca 0.51 1.39 -0.03 0.00 -2.44 0.00 0.00 57.07 56.50 3kxx s TYR 563 Cb -0.17 -3.36 0.15 0.00 0.35 0.00 0.00 41.96 38.92 3kxx s TYR 563 CO 0.22 -1.03 0.38 0.00 -1.34 0.00 0.00 175.55 173.79 3kxx s ALA 564 N 0.94 3.48 -2.00 3.97 0.00 -1.26 -4.81 121.76 122.09 3kxx s ALA 564 Ca 0.57 -3.11 0.00 0.00 0.00 0.00 0.00 51.96 49.43 3kxx s ALA 564 Cb -0.28 -2.59 0.03 0.00 0.00 0.00 0.00 23.12 20.27 3kxx s ALA 564 CO 0.29 -2.04 0.31 -1.13 0.00 0.00 0.00 175.76 173.20 3kxx n SER 565 N 3.71 0.00 -1.60 0.00 3.41 -1.24 -2.94 113.62 114.96 3kxx n SER 565 Ca 0.06 -0.53 0.03 0.00 -0.26 0.00 0.00 58.87 58.16 3kxx n SER 565 Cb 0.38 0.00 0.05 0.00 -0.26 0.00 0.00 64.21 64.39 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 -0.53 0.66 0.00 4.33 5.02 -0.27 -4.86 118.16 122.52 3kxx n LYS 566 Ca 0.00 -2.53 0.00 0.00 -2.02 0.00 0.00 58.31 53.77 3kxx n LYS 566 Cb 0.00 -0.60 0.00 0.00 -0.02 0.00 0.00 35.03 34.42 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 0.03 0.75 3.92 0.72 0.00 -1.15 -4.32 105.19 105.14 3kxx n GLY 567 Ca 0.10 -0.83 -0.29 0.00 0.00 0.00 0.00 46.02 45.00 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 3.85 0.26 1.61 2.20 -1.26 -1.14 114.94 116.46 3kxx s ASN 568 Ca 0.00 0.42 0.06 0.00 -0.94 0.00 0.00 52.86 52.41 3kxx s ASN 568 Cb 0.00 -0.70 0.33 0.00 -2.00 0.00 0.00 41.25 38.88 3kxx s ASN 568 CO 0.00 -2.28 1.61 0.25 -2.94 0.00 0.00 177.10 173.75 3kxx h LEU 569 N -1.26 0.21 -0.50 3.54 5.85 0.15 -2.19 115.31 121.10 3kxx h LEU 569 Ca -0.44 -0.11 -0.02 0.00 0.84 0.00 0.00 57.88 58.14 3kxx h LEU 569 Cb 1.28 -0.06 -0.02 0.00 0.37 0.00 0.00 40.66 42.23 3kxx h LEU 569 CO 0.50 0.72 0.22 -0.09 -0.34 0.00 0.00 178.44 179.45 3kxx h ARG 570 N 0.14 0.73 -0.18 1.25 2.43 -1.81 -1.54 114.38 115.41 3kxx h ARG 570 Ca -0.00 -0.12 -0.07 0.00 -0.81 0.00 0.00 59.98 58.98 3kxx h ARG 570 Cb 1.02 -0.13 -0.00 0.00 -0.42 0.00 0.00 29.97 30.44 3kxx h ARG 570 CO 0.08 0.63 -0.15 0.93 -1.51 0.00 0.00 179.97 179.95 3kxx h GLU 571 N 0.67 0.41 -0.86 0.20 5.08 -1.89 -2.51 114.58 115.69 3kxx h GLU 571 Ca 0.17 -0.21 0.19 0.00 -1.00 0.00 0.00 59.36 58.52 3kxx h GLU 571 Cb 0.15 0.00 -0.12 0.00 0.50 0.00 0.00 28.75 29.29 3kxx h GLU 571 CO -0.02 0.76 0.37 -0.92 -1.00 0.00 0.00 179.01 178.20 3kxx h TYR 572 N 0.07 0.62 0.08 4.33 3.20 -1.16 -2.10 116.97 122.00 3kxx h TYR 572 Ca 0.03 0.04 -0.28 0.00 3.14 0.00 0.00 58.73 61.66 3kxx h TYR 572 Cb 0.67 -0.14 0.02 0.00 1.54 0.00 0.00 36.73 38.83 3kxx h TYR 572 CO 0.08 -0.00 -1.17 -0.07 -1.64 0.00 0.00 178.16 175.35 3kxx h LEU 573 N 0.43 0.80 -0.64 2.82 3.38 -1.24 -3.24 115.31 117.62 3kxx h LEU 573 Ca 0.52 -0.72 0.00 0.00 0.09 0.00 0.00 57.88 57.77 3kxx h LEU 573 Cb 0.92 -0.25 0.00 0.00 0.09 0.00 0.00 40.66 41.41 3kxx h LEU 573 CO -0.49 1.52 0.00 0.00 0.09 0.00 0.00 178.44 179.57 3kxx n GLN 574 N -3.77 0.09 -0.12 1.13 6.02 -0.82 -4.88 117.38 115.03 3kxx n GLN 574 Ca -0.12 0.48 -0.26 0.00 -0.01 0.00 0.00 57.00 57.09 3kxx n GLN 574 Cb 0.95 -1.74 -0.11 0.00 1.02 0.00 0.00 30.24 30.36 3kxx n GLN 574 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 3kxx n ALA 575 N -1.66 1.14 0.00 -1.58 0.00 -1.01 -5.10 120.51 112.30 3kxx n ALA 575 Ca 0.01 -0.96 0.00 0.00 0.00 0.00 0.00 53.44 52.48 3kxx n ALA 575 Cb 0.09 -0.07 0.00 0.00 0.00 0.00 0.00 19.45 19.47 3kxx n ALA 575 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 3kxx n LEU 595 N -4.11 0.00 -5.01 0.00 4.77 -1.26 -5.14 117.00 106.25 3kxx n LEU 595 Ca -0.48 0.00 -0.18 0.00 -0.03 0.00 0.00 56.01 55.32 3kxx n LEU 595 Cb 0.87 0.00 0.02 0.00 -2.33 0.00 0.00 43.42 41.98 3kxx n LEU 595 CO 0.11 0.00 0.18 -0.94 -1.33 0.00 0.00 177.39 175.42 3kxx s SER 596 N 0.00 5.53 0.63 -1.43 1.04 -1.26 -4.96 113.70 113.26 3kxx s SER 596 Ca 0.00 -0.51 0.33 0.00 0.48 0.00 0.00 55.95 56.25 3kxx s SER 596 Cb 0.00 -0.47 1.82 0.00 0.10 0.00 0.00 66.02 67.47 3kxx s SER 596 CO 0.00 -0.87 2.09 0.77 0.98 0.00 0.00 173.24 176.21 3kxx h SER 597 N 0.56 0.00 -0.17 7.02 4.64 -1.99 -0.67 113.55 122.95 3kxx h SER 597 Ca -0.38 0.00 -0.02 0.00 -0.47 0.00 0.00 61.79 60.92 3kxx h SER 597 Cb 1.28 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.37 3kxx h SER 597 CO 0.45 0.00 0.01 0.50 -0.87 0.00 0.00 176.83 176.92 3kxx h LYS 598 N 0.00 0.29 -0.13 4.77 1.63 -1.84 -2.89 116.57 118.41 3kxx h LYS 598 Ca 0.05 -0.08 -0.00 0.00 -0.85 0.00 0.00 60.65 59.76 3kxx h LYS 598 Cb 0.48 -0.03 -0.01 0.00 -0.60 0.00 0.00 32.23 32.07 3kxx h LYS 598 CO -0.00 0.48 0.07 -0.44 -3.45 0.00 0.00 179.45 176.12 3kxx h ASP 599 N 0.05 0.15 -0.02 4.20 3.32 -1.49 -2.15 116.42 120.49 3kxx h ASP 599 Ca 0.05 -0.06 0.03 0.00 0.02 0.00 0.00 57.03 57.08 3kxx h ASP 599 Cb 0.34 -0.04 -0.05 0.00 0.22 0.00 0.00 39.33 39.80 3kxx h ASP 599 CO 0.01 0.17 -0.28 -0.07 -1.72 0.00 0.00 179.24 177.34 3kxx h LEU 600 N 0.13 -0.85 -1.59 1.55 3.38 -1.56 -0.22 115.31 116.16 3kxx h LEU 600 Ca 0.05 0.12 0.07 0.00 0.09 0.00 0.00 57.88 58.20 3kxx h LEU 600 Cb 0.04 0.35 -0.03 0.00 0.09 0.00 0.00 40.66 41.11 3kxx h LEU 600 CO -0.01 -0.35 0.37 0.58 0.09 0.00 0.00 178.44 179.13 3kxx h VAL 601 N -0.41 0.97 -0.50 1.22 2.07 -1.47 0.11 116.25 118.24 3kxx h VAL 601 Ca 0.07 -0.17 -0.07 0.00 0.82 0.00 0.00 66.70 67.35 3kxx h VAL 601 Cb 0.51 0.43 -0.02 0.00 -1.52 0.00 0.00 31.29 30.69 3kxx h VAL 601 CO -0.26 0.09 0.03 -1.28 0.02 0.00 0.00 177.57 176.17 3kxx h SER 602 N 0.50 0.78 -0.08 0.57 0.87 -0.48 -1.70 113.55 114.01 3kxx h SER 602 Ca 0.24 -0.18 -0.01 0.00 -1.23 0.00 0.00 61.79 60.61 3kxx h SER 602 Cb 0.32 -0.21 -0.00 0.00 -0.44 0.00 0.00 62.40 62.07 3kxx h SER 602 CO -0.07 0.83 0.00 0.00 -0.53 0.00 0.00 176.83 177.06 3kxx h ALA 604 N 0.73 0.96 0.10 0.00 0.00 -1.20 -0.54 119.26 119.31 3kxx h ALA 604 Ca 0.02 0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.94 3kxx h ALA 604 Cb 0.34 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 17.99 3kxx h ALA 604 CO 0.00 0.08 -0.05 -0.92 0.00 0.00 0.00 179.25 178.37 3kxx h TYR 605 N 0.73 -0.12 -0.47 0.00 3.20 -1.19 0.95 116.97 120.07 3kxx h TYR 605 Ca 0.32 -0.00 0.07 0.00 3.14 0.00 0.00 58.73 62.26 3kxx h TYR 605 Cb 0.21 0.04 -0.06 0.00 1.54 0.00 0.00 36.73 38.46 3kxx h TYR 605 CO -0.07 0.00 0.12 1.96 -1.64 0.00 0.00 178.16 178.53 3kxx h GLN 606 N -0.22 0.26 -0.03 1.82 4.20 -0.76 0.14 115.11 120.52 3kxx h GLN 606 Ca -0.01 -0.02 -0.05 0.00 0.06 0.00 0.00 58.65 58.63 3kxx h GLN 606 Cb 0.18 -0.06 -0.01 0.00 0.30 0.00 0.00 27.48 27.89 3kxx h GLN 606 CO 0.02 0.17 -0.22 0.28 -0.67 0.00 0.00 178.83 178.41 3kxx h VAL 607 N 0.27 1.18 0.16 -0.54 2.07 -0.95 -2.38 116.25 116.05 3kxx h VAL 607 Ca 0.23 -0.83 -0.01 0.00 0.82 0.00 0.00 66.70 66.91 3kxx h VAL 607 Cb 0.28 1.41 0.00 0.00 -1.52 0.00 0.00 31.29 31.45 3kxx h VAL 607 CO -0.27 0.24 -0.07 0.00 0.02 0.00 0.00 177.57 177.48 3kxx h ALA 608 N 1.73 -0.21 -0.32 1.67 0.00 0.17 -1.93 119.26 120.37 3kxx h ALA 608 Ca 0.01 -0.16 0.06 0.00 0.00 0.00 0.00 54.91 54.82 3kxx h ALA 608 Cb 0.42 0.08 -0.06 0.00 0.00 0.00 0.00 17.79 18.23 3kxx h ALA 608 CO 0.03 -0.47 -0.08 0.00 0.00 0.00 0.00 179.25 178.73 3kxx h ARG 609 N -0.50 -0.00 0.19 0.00 3.08 -0.66 0.28 114.38 116.77 3kxx h ARG 609 Ca -0.02 0.00 0.01 0.00 0.07 0.00 0.00 59.98 60.04 3kxx h ARG 609 Cb 0.39 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 30.40 3kxx h ARG 609 CO 0.04 -0.00 -0.38 0.78 -1.07 0.00 0.00 179.97 179.34 3kxx h GLY 610 N -0.00 -0.78 0.64 0.04 0.00 -1.40 -1.83 103.07 99.74 3kxx h GLY 610 Ca 0.15 0.45 0.11 0.00 0.00 0.00 0.00 47.33 48.04 3kxx h GLY 610 CO -0.33 -0.27 0.59 -0.33 0.00 0.00 0.00 176.54 176.20 3kxx h MET 611 N -0.65 0.86 -0.39 4.80 2.86 -0.95 0.22 114.93 121.69 3kxx h MET 611 Ca 0.01 -0.05 -0.00 0.00 -2.06 0.00 0.00 59.70 57.60 3kxx h MET 611 Cb 0.65 -0.19 -0.02 0.00 0.06 0.00 0.00 31.60 32.10 3kxx h MET 611 CO -0.18 0.57 0.23 1.49 1.06 0.00 0.00 176.91 180.08 3kxx h GLU 612 N 0.89 0.52 0.11 1.72 4.81 -0.26 -1.68 114.58 120.68 3kxx h GLU 612 Ca 0.44 -0.04 -0.01 0.00 -0.13 0.00 0.00 59.36 59.62 3kxx h GLU 612 Cb 0.46 -0.11 0.00 0.00 0.63 0.00 0.00 28.75 29.73 3kxx h GLU 612 CO -0.20 0.36 -0.05 -0.92 -0.73 0.00 0.00 179.01 177.47 3kxx h TYR 613 N 0.53 -0.14 -0.39 0.92 3.20 -0.16 -1.98 116.97 118.95 3kxx h TYR 613 Ca 0.14 -0.00 0.05 0.00 3.14 0.00 0.00 58.73 62.05 3kxx h TYR 613 Cb -0.02 0.05 -0.04 0.00 1.54 0.00 0.00 36.73 38.25 3kxx h TYR 613 CO 0.00 0.09 0.13 -0.07 -1.64 0.00 0.00 178.16 176.67 3kxx h LEU 614 N -0.35 0.14 -0.80 2.82 4.07 -1.26 -0.07 115.31 119.87 3kxx h LEU 614 Ca -0.02 0.05 0.16 0.00 0.08 0.00 0.00 57.88 58.15 3kxx h LEU 614 Cb 0.29 0.03 -0.10 0.00 1.08 0.00 0.00 40.66 41.96 3kxx h LEU 614 CO 0.03 0.12 0.33 0.00 -1.08 0.00 0.00 178.44 177.83 3kxx h ALA 615 N 1.26 1.17 -0.15 1.53 0.00 -1.17 0.49 119.26 122.38 3kxx h ALA 615 Ca 0.18 0.12 -0.10 0.00 0.00 0.00 0.00 54.91 55.11 3kxx h ALA 615 Cb 0.17 0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 3kxx h ALA 615 CO -0.19 -0.23 -0.36 0.66 0.00 0.00 0.00 179.25 179.14 3kxx h SER 616 N 0.45 0.33 -0.05 0.00 4.64 -0.42 -1.42 113.55 117.08 3kxx h SER 616 Ca 0.45 -0.13 0.00 0.00 -0.47 0.00 0.00 61.79 61.64 3kxx h SER 616 Cb 0.73 -0.09 0.00 0.00 -0.31 0.00 0.00 62.40 62.73 3kxx h SER 616 CO -0.43 0.67 0.00 0.29 -0.87 0.00 0.00 176.83 176.49 3kxx n LYS 617 N -4.06 1.15 -3.62 4.77 4.76 0.15 -4.90 118.16 116.41 3kxx n LYS 617 Ca -0.01 -0.23 -0.24 0.00 -2.87 0.00 0.00 58.31 54.96 3kxx n LYS 617 Cb 0.45 -1.22 0.07 0.00 -1.84 0.00 0.00 35.03 32.49 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 -0.47 -7.18 -4.50 1.97 4.76 0.22 -4.95 118.16 108.01 3kxx n LYS 618 Ca 0.10 0.78 -0.29 0.00 -2.87 0.00 0.00 58.31 56.04 3kxx n LYS 618 Cb 0.10 -5.78 -0.17 0.00 -1.84 0.00 0.00 35.03 27.34 3kxx n LYS 618 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3kxx s ILE 620 N 0.93 5.01 -0.99 0.00 -4.36 -0.46 -4.00 121.20 117.33 3kxx s ILE 620 Ca -0.08 0.06 -0.18 0.00 -0.26 0.00 0.00 60.65 60.19 3kxx s ILE 620 Cb -0.15 -3.34 0.13 0.00 1.25 0.00 0.00 42.46 40.35 3kxx s ILE 620 CO -0.01 0.34 1.22 -2.28 0.24 0.00 0.00 174.94 174.44 3kxx s HIS 621 N 1.27 3.11 -0.99 1.37 2.46 -1.26 -1.33 115.29 119.91 3kxx s HIS 621 Ca 0.06 -1.45 0.00 0.00 0.47 0.00 0.00 55.06 54.14 3kxx s HIS 621 Cb -0.14 -4.34 0.00 0.00 -0.13 0.00 0.00 32.58 27.97 3kxx s HIS 621 CO 0.05 -1.53 0.73 0.54 -2.47 0.00 0.00 174.74 172.07 3kxx n ARG 622 N 6.69 0.00 -3.41 2.88 1.74 -1.26 -3.65 116.66 119.65 3kxx n ARG 622 Ca 0.27 0.27 -0.27 0.00 -0.77 0.00 0.00 57.85 57.35 3kxx n ARG 622 Cb 0.48 -1.58 -0.10 0.00 -1.02 0.00 0.00 32.46 30.24 3kxx n ARG 622 CO 0.00 0.00 0.00 0.34 -1.52 0.00 0.00 177.63 176.45 3kxx s ASP 623 N -2.46 1.66 -0.24 0.55 2.15 -1.26 -4.98 116.67 112.09 3kxx s ASP 623 Ca 0.00 -2.98 -0.13 0.00 0.43 0.00 0.00 52.55 49.87 3kxx s ASP 623 Cb 0.00 -0.46 -0.05 0.00 -0.30 0.00 0.00 42.92 42.12 3kxx s ASP 623 CO 0.00 -0.18 0.26 -0.22 -0.17 0.00 0.00 175.17 174.86 3kxx s LEU 624 N 0.14 4.10 0.24 -1.34 2.96 -1.24 -4.93 118.68 118.62 3kxx s LEU 624 Ca 0.31 0.22 -0.17 0.00 -0.22 0.00 0.00 54.13 54.27 3kxx s LEU 624 Cb 0.01 -2.26 0.01 0.00 0.50 0.00 0.00 46.19 44.44 3kxx s LEU 624 CO -0.17 -0.03 0.57 0.00 -1.32 0.00 0.00 176.35 175.40 3kxx s ALA 625 N 1.41 -0.77 0.43 5.97 0.00 -1.26 -4.71 121.76 122.83 3kxx s ALA 625 Ca 0.12 -0.50 0.16 0.00 0.00 0.00 0.00 51.96 51.73 3kxx s ALA 625 Cb -0.15 0.94 1.02 0.00 0.00 0.00 0.00 23.12 24.93 3kxx s ALA 625 CO 0.07 -0.91 1.98 0.00 0.00 0.00 0.00 175.76 176.90 3kxx h ALA 626 N 2.15 1.58 0.00 0.00 0.00 -1.94 -2.08 119.26 118.96 3kxx h ALA 626 Ca -0.24 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.48 3kxx h ALA 626 Cb 1.25 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.01 3kxx h ALA 626 CO 0.32 0.26 0.00 0.07 0.00 0.00 0.00 179.25 179.89 3kxx h ARG 627 N 0.00 0.00 -0.63 0.00 0.11 -1.95 -1.70 114.38 110.22 3kxx h ARG 627 Ca -0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 3kxx h ARG 627 Cb 0.38 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.46 3kxx h ARG 627 CO 0.03 0.00 0.00 0.09 0.10 0.00 0.00 179.97 180.19 3kxx n ASN 628 N -3.02 3.94 -4.09 0.08 3.02 -0.79 -4.70 115.26 109.71 3kxx n ASN 628 Ca 0.03 -2.37 -0.32 0.00 -0.03 0.00 0.00 54.58 51.88 3kxx n ASN 628 Cb 0.43 -0.52 -0.15 0.00 -0.61 0.00 0.00 39.78 38.93 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 -1.82 2.21 0.47 2.41 1.01 -1.13 -1.81 120.40 121.74 3kxx s VAL 629 Ca 0.41 -1.45 -0.03 0.00 0.00 0.00 0.00 61.98 60.91 3kxx s VAL 629 Cb 0.27 -2.21 -0.02 0.00 0.00 0.00 0.00 36.38 34.42 3kxx s VAL 629 CO 0.19 0.11 0.75 -0.76 0.00 0.00 0.00 175.10 175.38 3kxx s LEU 630 N 1.16 3.62 -0.16 3.92 1.43 0.71 0.95 118.68 130.31 3kxx s LEU 630 Ca -0.05 0.68 0.00 0.00 -1.03 0.00 0.00 54.13 53.73 3kxx s LEU 630 Cb -0.18 -3.58 0.03 0.00 0.03 0.00 0.00 46.19 42.49 3kxx s LEU 630 CO -0.07 -0.65 -0.12 -0.69 0.23 0.00 0.00 176.35 175.06 3kxx s VAL 631 N -2.68 1.49 0.95 -1.59 1.01 -0.29 -1.74 120.40 117.55 3kxx s VAL 631 Ca 0.48 -0.70 -0.14 0.00 0.00 0.00 0.00 61.98 61.62 3kxx s VAL 631 Cb -0.10 -1.48 0.16 0.00 0.00 0.00 0.00 36.38 34.97 3kxx s VAL 631 CO 0.42 0.34 1.18 0.28 0.00 0.00 0.00 175.10 177.32 3kxx s THR 632 N 1.50 1.94 0.56 3.92 -1.32 -0.94 -1.11 115.64 120.19 3kxx s THR 632 Ca 0.03 0.00 0.31 0.00 -1.21 0.00 0.00 61.69 60.81 3kxx s THR 632 Cb -0.14 -2.81 0.35 0.00 -1.51 0.00 0.00 72.50 68.39 3kxx s THR 632 CO -0.09 0.00 2.23 -0.08 -2.21 0.00 0.00 174.62 174.46 3kxx h GLU 633 N -1.61 0.00 -0.74 7.08 4.57 -1.89 0.09 114.58 122.09 3kxx h GLU 633 Ca -0.48 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 57.70 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 0.53 0.03 0.00 -3.47 -1.18 0.00 0.00 179.01 174.92 3kxx n ASP 634 N -3.74 3.33 -2.06 1.04 2.03 -1.26 -4.88 116.55 111.02 3kxx n ASP 634 Ca -0.03 -2.43 -0.16 0.00 0.52 0.00 0.00 54.79 52.69 3kxx n ASP 634 Cb 0.12 -0.56 -0.03 0.00 -0.72 0.00 0.00 41.12 39.92 3kxx n ASP 634 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 3kxx n ASN 635 N 0.36 -4.54 -4.73 1.67 4.13 0.02 -4.94 115.26 107.24 3kxx n ASN 635 Ca 0.14 0.22 -0.38 0.00 1.68 0.00 0.00 54.58 56.24 3kxx n ASN 635 Cb 0.70 -3.93 -0.06 0.00 -1.54 0.00 0.00 39.78 34.96 3kxx n ASN 635 CO 0.00 0.00 0.00 -0.69 0.28 0.00 0.00 177.26 176.85 3kxx s VAL 636 N -2.62 5.19 0.13 2.41 1.01 -1.26 -4.83 120.40 120.42 3kxx s VAL 636 Ca 0.00 0.94 -0.30 0.00 0.00 0.00 0.00 61.98 62.62 3kxx s VAL 636 Cb 0.00 -3.81 -0.07 0.00 0.00 0.00 0.00 36.38 32.50 3kxx s VAL 636 CO 0.00 0.33 1.17 -0.04 0.00 0.00 0.00 175.10 176.57 3kxx s MET 637 N 0.57 4.49 -0.04 2.72 -1.94 -1.26 -2.21 119.30 121.64 3kxx s MET 637 Ca 0.26 1.79 0.01 0.00 -1.71 0.00 0.00 55.69 56.03 3kxx s MET 637 Cb -0.15 -3.30 0.02 0.00 2.01 0.00 0.00 34.83 33.42 3kxx s MET 637 CO 0.10 -0.12 -0.02 0.15 -0.01 0.00 0.00 175.02 175.13 3kxx s LYS 638 N 0.27 0.56 0.06 2.03 -0.14 -0.71 -4.29 119.74 117.53 3kxx s LYS 638 Ca 0.54 -0.00 -0.19 0.00 -1.36 0.00 0.00 55.97 54.96 3kxx s LYS 638 Cb -0.30 -0.69 -0.07 0.00 -1.68 0.00 0.00 37.83 35.09 3kxx s LYS 638 CO 0.33 -0.13 0.55 0.42 -0.76 0.00 0.00 175.35 175.76 3kxx s ILE 639 N 1.06 4.78 0.09 2.17 1.01 -1.17 -0.21 121.20 128.93 3kxx s ILE 639 Ca -0.09 1.17 0.02 0.00 0.00 0.00 0.00 60.65 61.75 3kxx s ILE 639 Cb -0.14 -3.87 -0.01 0.00 0.01 0.00 0.00 42.46 38.45 3kxx s ILE 639 CO -0.01 0.56 0.06 0.00 0.00 0.00 0.00 174.94 175.55 3kxx n ALA 640 N 1.75 0.17 -2.96 9.38 0.00 -0.75 -1.41 120.51 126.69 3kxx n ALA 640 Ca -0.11 -0.49 -0.10 0.00 0.00 0.00 0.00 53.44 52.74 3kxx n ALA 640 Cb 0.51 0.38 0.05 0.00 0.00 0.00 0.00 19.45 20.39 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 -2.52 -6.19 -1.07 0.00 10.43 -1.26 -4.86 116.55 111.08 3kxx n ASP 641 Ca 0.01 -0.49 0.07 0.00 2.57 0.00 0.00 54.79 56.95 3kxx n ASP 641 Cb 0.15 -4.57 0.23 0.00 1.84 0.00 0.00 41.12 38.77 3kxx n ASP 641 CO 0.00 0.00 0.00 0.49 -1.07 0.00 0.00 177.20 176.62 3kxx n PHE 642 N -2.70 0.89 0.35 1.24 3.72 -1.26 -4.17 117.46 115.54 3kxx n PHE 642 Ca -0.05 -0.37 0.14 0.00 -0.05 0.00 0.00 57.45 57.12 3kxx n PHE 642 Cb 0.58 -0.13 0.57 0.00 -0.94 0.00 0.00 39.48 39.56 3kxx n PHE 642 CO 0.00 0.00 0.00 0.78 -0.05 0.00 0.00 176.76 177.49 3kxx h GLY 643 N 4.75 0.00 0.16 1.37 0.00 -1.86 -2.84 103.07 104.65 3kxx h GLY 643 Ca 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 47.33 47.06 3kxx h GLY 643 CO 0.11 0.00 -2.17 1.04 0.00 0.00 0.00 176.54 175.52 3kxx n LEU 644 N -2.57 0.15 -4.60 3.11 4.77 -1.26 -4.62 117.00 111.97 3kxx n LEU 644 Ca 0.01 0.07 -0.35 0.00 -0.03 0.00 0.00 56.01 55.71 3kxx n LEU 644 Cb 0.26 0.34 0.10 0.00 -2.33 0.00 0.00 43.42 41.79 3kxx n LEU 644 CO 0.23 0.36 0.49 0.00 -1.33 0.00 0.00 177.39 177.14 3kxx n ALA 645 N -2.61 -0.55 -2.41 -1.18 0.00 -1.07 -4.52 120.51 108.17 3kxx n ALA 645 Ca -0.24 -0.27 -0.14 0.00 0.00 0.00 0.00 53.44 52.79 3kxx n ALA 645 Cb 1.01 -2.09 -0.11 0.00 0.00 0.00 0.00 19.45 18.26 3kxx n ALA 645 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 3kxx s ARG 646 N -3.52 0.86 -0.12 0.00 1.81 -0.44 -4.91 118.95 112.63 3kxx s ARG 646 Ca 0.71 -1.22 -0.13 0.00 -1.72 0.00 0.00 55.73 53.37 3kxx s ARG 646 Cb -0.32 -0.48 -0.05 0.00 -0.45 0.00 0.00 34.95 33.66 3kxx s ARG 646 CO 0.53 0.06 0.31 0.34 -0.68 0.00 0.00 175.30 175.86 3kxx s ASP 647 N -2.63 6.52 -0.45 0.23 -1.08 -1.26 -1.36 116.67 116.64 3kxx s ASP 647 Ca 0.08 0.61 0.07 0.00 -0.52 0.00 0.00 52.55 52.79 3kxx s ASP 647 Cb -0.01 -2.19 0.41 0.00 -1.46 0.00 0.00 42.92 39.67 3kxx s ASP 647 CO -0.01 0.18 1.06 2.30 0.52 0.00 0.00 175.17 179.22 3kxx n ILE 648 N 3.03 2.28 0.02 4.11 -5.35 -0.87 -4.89 119.36 117.69 3kxx n ILE 648 Ca -0.13 -4.83 -0.01 0.00 -0.27 0.00 0.00 62.75 57.50 3kxx n ILE 648 Cb 0.52 -1.06 -0.01 0.00 -1.74 0.00 0.00 39.64 37.35 3kxx n ILE 648 CO 0.00 0.00 0.00 0.45 -1.76 0.00 0.00 176.55 175.24 3kxx h HIS 649 N 2.70 -0.07 -0.44 4.28 3.86 -1.94 -3.38 115.15 120.15 3kxx h HIS 649 Ca 0.23 -0.00 -0.03 0.00 -1.16 0.00 0.00 60.37 59.40 3kxx h HIS 649 Cb 0.88 0.02 -0.02 0.00 1.06 0.00 0.00 27.41 29.36 3kxx h HIS 649 CO 0.78 -0.04 0.14 0.45 0.86 0.00 0.00 177.93 180.12 3kxx h HIS 650 N -0.25 0.71 -3.29 2.45 3.86 -1.98 -3.42 115.15 113.22 3kxx h HIS 650 Ca -0.01 -0.07 -0.65 0.00 -1.16 0.00 0.00 60.37 58.48 3kxx h HIS 650 Cb 0.06 -0.21 -0.12 0.00 1.06 0.00 0.00 27.41 28.20 3kxx h HIS 650 CO 0.04 0.64 -0.63 -1.50 0.86 0.00 0.00 177.93 177.34 3kxx s ILE 651 N -5.41 4.25 0.01 2.45 1.10 -1.26 -5.03 121.20 117.31 3kxx s ILE 651 Ca -0.13 -0.74 0.10 0.00 -0.51 0.00 0.00 60.65 59.37 3kxx s ILE 651 Cb 0.11 -2.98 -0.12 0.00 0.15 0.00 0.00 42.46 39.62 3kxx s ILE 651 CO 0.77 0.23 1.28 -0.78 -2.11 0.00 0.00 174.94 174.34 3kxx h ASP 652 N 3.79 0.00 -1.49 4.50 1.82 -1.83 -3.39 116.42 119.81 3kxx h ASP 652 Ca -0.48 0.00 -0.62 0.00 -0.39 0.00 0.00 57.03 55.54 3kxx h ASP 652 Cb 1.17 0.00 -0.13 0.00 0.68 0.00 0.00 39.33 41.05 3kxx h ASP 652 CO 0.61 0.82 -0.55 -0.72 -1.61 0.00 0.00 179.24 177.78 3kxx s TYR 653 N -2.80 2.08 -0.03 0.28 1.13 -1.26 -4.76 117.35 111.99 3kxx s TYR 653 Ca 0.02 -0.91 0.03 0.00 -1.41 0.00 0.00 57.07 54.80 3kxx s TYR 653 Cb 0.09 -1.57 0.00 0.00 -1.10 0.00 0.00 41.96 39.38 3kxx s TYR 653 CO 0.80 0.21 -0.11 -0.47 -2.51 0.00 0.00 175.55 173.46 3kxx s TYR 654 N -2.92 1.11 0.00 -3.49 6.14 -0.95 -4.94 117.35 112.31 3kxx s TYR 654 Ca 0.21 -0.29 0.00 0.00 0.64 0.00 0.00 57.07 57.63 3kxx s TYR 654 Cb 0.05 -0.78 0.00 0.00 0.42 0.00 0.00 41.96 41.65 3kxx s TYR 654 CO 0.11 -0.12 0.00 1.17 0.64 0.00 0.00 175.55 177.35 3kxx n LYS 655 N 3.27 3.99 -2.00 4.97 4.81 -1.26 -1.82 118.16 130.12 3kxx n LYS 655 Ca -0.18 0.00 -0.18 0.00 -0.87 0.00 0.00 58.31 57.08 3kxx n LYS 655 Cb 0.54 0.00 -0.04 0.00 0.02 0.00 0.00 35.03 35.55 3kxx n LYS 655 CO 0.00 0.00 0.00 1.63 1.17 0.00 0.00 177.40 180.20 3kxx n LYS 656 N 0.00 -1.34 -0.77 1.64 4.76 -1.26 -4.87 118.16 116.32 3kxx n LYS 656 Ca 0.00 0.97 -0.15 0.00 -2.87 0.00 0.00 58.31 56.26 3kxx n LYS 656 Cb 0.00 -5.35 0.06 0.00 -1.84 0.00 0.00 35.03 27.90 3kxx n LYS 656 CO 0.00 0.00 0.00 0.25 -1.37 0.00 0.00 177.40 176.28 3kxx n THR 657 N -3.40 2.48 -2.45 -0.18 -2.24 -1.26 -4.83 114.28 102.40 3kxx n THR 657 Ca -0.20 -1.35 -0.43 0.00 -2.27 0.00 0.00 64.05 59.80 3kxx n THR 657 Cb 0.63 -1.07 -0.02 0.00 -2.10 0.00 0.00 70.33 67.77 3kxx n THR 657 CO 0.00 0.00 0.00 0.28 -0.57 0.00 0.00 175.07 174.78 3kxx s THR 658 N -2.03 3.97 -1.32 4.28 -1.32 -1.26 -3.22 115.64 114.74 3kxx s THR 658 Ca 0.30 0.94 -0.07 0.00 -1.21 0.00 0.00 61.69 61.65 3kxx s THR 658 Cb 0.24 -4.42 0.01 0.00 -1.51 0.00 0.00 72.50 66.82 3kxx s THR 658 CO 0.02 -0.98 0.95 0.59 -2.21 0.00 0.00 174.62 172.99 3kxx n ASN 659 N 8.70 -6.02 -4.57 8.08 4.13 -1.26 -4.93 115.26 119.39 3kxx n ASN 659 Ca 0.14 -0.43 -0.36 0.00 1.68 0.00 0.00 54.58 55.61 3kxx n ASN 659 Cb 0.49 -4.70 0.08 0.00 -1.54 0.00 0.00 39.78 34.11 3kxx n ASN 659 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 3kxx n GLY 660 N -1.79 -0.79 2.86 7.41 0.00 -1.20 -4.89 105.19 106.79 3kxx n GLY 660 Ca -0.02 -0.37 -0.42 0.00 0.00 0.00 0.00 46.02 45.20 3kxx n GLY 660 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 3kxx n ARG 661 N -1.59 4.14 -3.67 1.61 1.85 -1.26 -4.91 116.66 112.84 3kxx n ARG 661 Ca 0.12 -3.95 -0.15 0.00 -1.00 0.00 0.00 57.85 52.87 3kxx n ARG 661 Cb 0.50 -2.72 -0.08 0.00 -1.05 0.00 0.00 32.46 29.11 3kxx n ARG 661 CO 0.00 0.00 0.00 -0.48 -0.01 0.00 0.00 177.63 177.14 3kxx s LEU 662 N -1.54 0.17 0.11 2.89 0.05 -1.26 -5.14 118.68 113.95 3kxx s LEU 662 Ca 0.38 0.50 -0.36 0.00 0.05 0.00 0.00 54.13 54.71 3kxx s LEU 662 Cb 0.09 1.80 -0.17 0.00 -2.05 0.00 0.00 46.19 45.87 3kxx s LEU 662 CO 0.02 -0.45 1.24 -0.81 -0.55 0.00 0.00 176.35 175.81 3kxx n PRO 663 N 1.48 1.02 0.11 1.48 -0.04 -1.26 -4.92 135.00 132.86 3kxx n PRO 663 Ca -0.19 0.37 -0.22 0.00 -0.04 0.00 0.00 63.50 63.42 3kxx n PRO 663 Cb 0.56 -1.93 -0.15 0.00 -0.04 0.00 0.00 33.50 31.94 3kxx n PRO 663 CO 0.00 0.00 0.00 -0.39 -0.04 0.00 0.00 175.50 175.07 3kxx h VAL 664 N 3.03 1.19 0.00 0.52 -1.51 -1.96 -3.19 116.25 114.32 3kxx h VAL 664 Ca -0.46 -2.71 0.00 0.00 -1.23 0.00 0.00 66.70 62.30 3kxx h VAL 664 Cb 1.35 2.90 0.00 0.00 -2.13 0.00 0.00 31.29 33.41 3kxx h VAL 664 CO 0.74 0.84 0.12 0.29 -1.23 0.00 0.00 177.57 178.32 3kxx n LYS 665 N -3.61 0.10 0.00 5.19 5.02 -1.26 -0.07 118.16 123.52 3kxx n LYS 665 Ca -0.18 0.57 0.05 0.00 -2.02 0.00 0.00 58.31 56.74 3kxx n LYS 665 Cb 1.08 -1.93 -0.05 0.00 -0.02 0.00 0.00 35.03 34.10 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 -2.03 0.00 -2.40 2.13 8.01 -1.24 -4.99 117.44 116.93 3kxx n TRP 666 Ca -0.01 0.00 -0.34 0.00 -1.31 0.00 0.00 57.50 55.84 3kxx n TRP 666 Cb 0.14 0.00 -0.02 0.00 -2.01 0.00 0.00 31.31 29.42 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 -1.97 3.61 0.17 -0.99 -1.94 0.90 -4.12 119.30 114.96 3kxx s MET 667 Ca 0.05 1.43 -0.06 0.00 -1.71 0.00 0.00 55.69 55.40 3kxx s MET 667 Cb 0.09 -2.06 -0.06 0.00 2.01 0.00 0.00 34.83 34.81 3kxx s MET 667 CO 0.43 -0.60 0.43 0.00 -0.01 0.00 0.00 175.02 175.27 3kxx s ALA 668 N -1.96 3.72 0.32 3.03 0.00 -1.26 -4.92 121.76 120.68 3kxx s ALA 668 Ca 0.69 -0.47 0.08 0.00 0.00 0.00 0.00 51.96 52.26 3kxx s ALA 668 Cb -0.19 -2.23 0.90 0.00 0.00 0.00 0.00 23.12 21.60 3kxx s ALA 668 CO 0.24 0.62 1.65 -1.35 0.00 0.00 0.00 175.76 176.91 3kxx h PRO 669 N 2.74 0.24 0.00 0.00 0.11 -1.95 0.60 132.00 133.73 3kxx h PRO 669 Ca -0.46 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.63 3kxx h PRO 669 Cb 1.17 -0.05 0.00 0.00 0.11 0.00 0.00 31.00 32.22 3kxx h PRO 669 CO 0.71 0.16 0.00 0.39 -0.21 0.00 0.00 178.00 179.05 3kxx n GLU 670 N -5.16 0.00 -0.26 1.05 4.71 -1.26 -0.11 120.64 119.60 3kxx n GLU 670 Ca 0.27 0.56 0.13 0.00 -0.01 0.00 0.00 57.16 58.11 3kxx n GLU 670 Cb 0.84 -1.50 0.41 0.00 -1.01 0.00 0.00 31.44 30.18 3kxx n GLU 670 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 3kxx h ALA 671 N -1.88 1.91 -0.41 0.62 0.00 -0.93 0.40 119.26 118.97 3kxx h ALA 671 Ca 0.00 0.02 -0.08 0.00 0.00 0.00 0.00 54.91 54.85 3kxx h ALA 671 Cb 0.00 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 3kxx h ALA 671 CO 0.00 -0.16 -0.06 1.25 0.00 0.00 0.00 179.25 180.28 3kxx h LEU 672 N 0.62 0.77 0.00 0.00 5.85 -0.75 -3.17 115.31 118.64 3kxx h LEU 672 Ca 0.45 -0.34 0.00 0.00 0.84 0.00 0.00 57.88 58.83 3kxx h LEU 672 Cb 0.82 -0.21 0.00 0.00 0.37 0.00 0.00 40.66 41.64 3kxx h LEU 672 CO -0.20 0.93 0.00 0.49 -0.34 0.00 0.00 178.44 179.32 3kxx n PHE 673 N -4.36 0.00 0.84 1.25 3.72 0.84 -4.67 117.46 115.08 3kxx n PHE 673 Ca -0.01 0.00 0.10 0.00 -0.05 0.00 0.00 57.45 57.49 3kxx n PHE 673 Cb 0.34 0.00 0.47 0.00 -0.94 0.00 0.00 39.48 39.34 3kxx n PHE 673 CO 0.00 0.00 0.00 -0.40 -0.05 0.00 0.00 176.76 176.31 3kxx n ASP 674 N -2.36 0.00 -2.40 4.37 3.85 0.58 -4.92 116.55 115.66 3kxx n ASP 674 Ca 0.00 0.17 -0.09 0.00 -0.71 0.00 0.00 54.79 54.15 3kxx n ASP 674 Cb 0.00 -0.36 0.05 0.00 -1.35 0.00 0.00 41.12 39.46 3kxx n ASP 674 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.20 176.73 3kxx n ARG 675 N -1.36 -3.09 -4.64 0.11 1.74 0.11 -4.92 116.66 104.61 3kxx n ARG 675 Ca 0.08 0.48 -0.25 0.00 -0.77 0.00 0.00 57.85 57.39 3kxx n ARG 675 Cb 0.18 -4.28 -0.16 0.00 -1.02 0.00 0.00 32.46 27.17 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 -3.21 1.19 -0.05 0.55 1.09 -1.19 -4.37 121.20 115.21 3kxx s ILE 676 Ca 0.07 -0.54 0.06 0.00 -1.10 0.00 0.00 60.65 59.14 3kxx s ILE 676 Cb -0.01 -1.07 -0.01 0.00 -1.06 0.00 0.00 42.46 40.31 3kxx s ILE 676 CO 0.41 0.36 -0.23 -0.31 -0.10 0.00 0.00 174.94 175.08 3kxx s TYR 677 N 0.45 2.21 0.27 3.97 1.51 -0.75 -1.44 117.35 123.57 3kxx s TYR 677 Ca -0.11 -0.64 -0.15 0.00 -1.01 0.00 0.00 57.07 55.16 3kxx s TYR 677 Cb -0.14 -1.46 0.01 0.00 -0.11 0.00 0.00 41.96 40.26 3kxx s TYR 677 CO 0.03 -0.19 0.58 0.95 -1.11 0.00 0.00 175.55 175.81 3kxx s THR 678 N -0.14 0.00 0.62 -0.71 -4.23 -1.26 -2.23 115.64 107.69 3kxx s THR 678 Ca -0.03 -1.25 0.32 0.00 -1.18 0.00 0.00 61.69 59.55 3kxx s THR 678 Cb -0.13 -2.21 0.36 0.00 1.34 0.00 0.00 72.50 71.87 3kxx s THR 678 CO 0.03 0.00 2.09 0.45 -0.54 0.00 0.00 174.62 176.65 3kxx h HIS 679 N 2.14 0.00 -0.18 3.99 3.86 -1.95 0.42 115.15 123.43 3kxx h HIS 679 Ca -0.24 0.00 -0.11 0.00 -1.16 0.00 0.00 60.37 58.86 3kxx h HIS 679 Cb 1.25 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.72 3kxx h HIS 679 CO 0.53 0.00 -0.33 1.96 0.86 0.00 0.00 177.93 180.96 3kxx h GLN 680 N 0.00 0.54 -0.05 2.45 4.20 -1.94 -3.01 115.11 117.29 3kxx h GLN 680 Ca 0.06 -0.34 -0.02 0.00 0.06 0.00 0.00 58.65 58.41 3kxx h GLN 680 Cb 0.50 0.04 -0.01 0.00 0.30 0.00 0.00 27.48 28.31 3kxx h GLN 680 CO -0.00 0.95 -0.07 0.66 -0.67 0.00 0.00 178.83 179.70 3kxx h SER 681 N 0.19 0.07 0.77 1.46 4.64 -1.26 -0.04 113.55 119.37 3kxx h SER 681 Ca 0.01 -0.01 -0.07 0.00 -0.47 0.00 0.00 61.79 61.25 3kxx h SER 681 Cb 0.92 -0.02 -0.01 0.00 -0.31 0.00 0.00 62.40 62.98 3kxx h SER 681 CO 0.07 0.15 -0.33 0.44 -0.87 0.00 0.00 176.83 176.30 3kxx h ASP 682 N 0.08 0.00 -0.64 4.97 3.32 -1.40 -2.76 116.42 119.98 3kxx h ASP 682 Ca 0.02 0.00 -0.04 0.00 0.02 0.00 0.00 57.03 57.02 3kxx h ASP 682 Cb 0.17 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 39.69 3kxx h ASP 682 CO 0.01 0.33 0.23 0.58 -1.72 0.00 0.00 179.24 178.66 3kxx h VAL 683 N 0.00 1.24 -0.33 -1.35 2.07 -0.87 -0.88 116.25 116.13 3kxx h VAL 683 Ca -0.00 -0.80 0.05 0.00 0.82 0.00 0.00 66.70 66.77 3kxx h VAL 683 Cb 0.80 0.56 -0.04 0.00 -1.52 0.00 0.00 31.29 31.08 3kxx h VAL 683 CO 0.04 0.31 0.08 -0.25 0.02 0.00 0.00 177.57 177.77 3kxx h TRP 684 N 0.91 0.13 -0.66 1.57 2.91 -1.41 0.41 115.95 119.81 3kxx h TRP 684 Ca 0.21 0.02 0.08 0.00 1.13 0.00 0.00 58.89 60.33 3kxx h TRP 684 Cb 0.25 -0.01 -0.06 0.00 -0.51 0.00 0.00 29.16 28.83 3kxx h TRP 684 CO 0.02 0.03 0.33 0.77 -1.03 0.00 0.00 178.44 178.56 3kxx h SER 685 N 0.20 0.44 -0.92 2.65 0.02 -1.39 0.21 113.55 114.76 3kxx h SER 685 Ca 0.16 0.05 0.04 0.00 -0.84 0.00 0.00 61.79 61.20 3kxx h SER 685 Cb 0.16 -0.03 -0.06 0.00 0.14 0.00 0.00 62.40 62.62 3kxx h SER 685 CO -0.20 0.27 0.60 0.15 -1.14 0.00 0.00 176.83 176.51 3kxx h PHE 686 N 0.58 1.12 -0.93 3.45 3.57 0.49 0.37 116.94 125.60 3kxx h PHE 686 Ca 0.32 0.03 0.04 0.00 3.53 0.00 0.00 57.97 61.88 3kxx h PHE 686 Cb 0.29 -0.37 -0.06 0.00 2.79 0.00 0.00 35.95 38.61 3kxx h PHE 686 CO -0.11 0.63 0.60 0.78 -2.23 0.00 0.00 178.31 177.98 3kxx h GLY 687 N 1.14 1.36 1.82 2.40 0.00 0.28 -0.34 103.07 109.74 3kxx h GLY 687 Ca 0.37 -0.45 -0.12 0.00 0.00 0.00 0.00 47.33 47.13 3kxx h GLY 687 CO -0.13 0.37 -0.50 -2.08 0.00 0.00 0.00 176.54 174.21 3kxx h VAL 688 N 1.15 1.35 -0.36 4.60 2.07 0.12 -3.01 116.25 122.17 3kxx h VAL 688 Ca 0.37 -1.73 -0.00 0.00 0.82 0.00 0.00 66.70 66.16 3kxx h VAL 688 Cb 0.03 1.85 -0.02 0.00 -1.52 0.00 0.00 31.29 31.63 3kxx h VAL 688 CO -0.13 0.51 0.22 0.25 0.02 0.00 0.00 177.57 178.44 3kxx h LEU 689 N 0.16 0.44 -0.97 2.57 5.85 0.67 -2.24 115.31 121.78 3kxx h LEU 689 Ca 0.01 -0.06 0.07 0.00 0.84 0.00 0.00 57.88 58.74 3kxx h LEU 689 Cb 0.94 -0.11 -0.07 0.00 0.37 0.00 0.00 40.66 41.79 3kxx h LEU 689 CO 0.07 0.36 0.62 -0.07 -0.34 0.00 0.00 178.44 179.09 3kxx h LEU 690 N 0.47 0.98 -0.80 2.25 4.07 -1.16 0.19 115.31 121.31 3kxx h LEU 690 Ca 0.13 0.02 0.04 0.00 0.08 0.00 0.00 57.88 58.15 3kxx h LEU 690 Cb 0.01 -0.19 -0.05 0.00 1.08 0.00 0.00 40.66 41.51 3kxx h LEU 690 CO -0.02 0.61 0.51 -0.25 -1.08 0.00 0.00 178.44 178.20 3kxx h TRP 691 N 1.11 0.95 -0.04 1.13 7.01 -1.33 -1.51 115.95 123.26 3kxx h TRP 691 Ca 0.43 0.03 -0.00 0.00 2.11 0.00 0.00 58.89 61.45 3kxx h TRP 691 Cb 0.21 -0.31 -0.00 0.00 -2.10 0.00 0.00 29.16 26.96 3kxx h TRP 691 CO -0.01 0.53 0.01 0.93 -2.79 0.00 0.00 178.44 177.11 3kxx h GLU 692 N 0.97 0.07 -0.88 2.65 5.08 -0.48 0.13 114.58 122.11 3kxx h GLU 692 Ca 0.33 -0.02 0.08 0.00 -1.00 0.00 0.00 59.36 58.75 3kxx h GLU 692 Cb 0.05 -0.01 -0.06 0.00 0.50 0.00 0.00 28.75 29.23 3kxx h GLU 692 CO -0.13 0.28 0.57 0.82 -1.00 0.00 0.00 179.01 179.56 3kxx h ILE 693 N -0.15 1.01 0.07 3.13 2.04 -0.72 0.14 117.51 123.02 3kxx h ILE 693 Ca 0.01 -0.32 -0.27 0.00 1.00 0.00 0.00 64.86 65.29 3kxx h ILE 693 Cb 0.24 -0.00 -0.02 0.00 -0.74 0.00 0.00 36.82 36.30 3kxx h ILE 693 CO 0.00 0.17 -1.31 -0.26 0.00 0.00 0.00 178.15 176.75 3kxx h PHE 694 N 0.93 0.26 0.00 1.37 0.04 -1.19 -3.19 116.94 115.17 3kxx h PHE 694 Ca 0.40 -0.19 0.00 0.00 2.80 0.00 0.00 57.97 60.97 3kxx h PHE 694 Cb 0.31 -0.01 0.00 0.00 2.20 0.00 0.00 35.95 38.45 3kxx h PHE 694 CO -0.00 1.19 0.00 0.25 -0.60 0.00 0.00 178.31 179.15 3kxx n THR 695 N -3.39 0.15 -3.38 -1.55 -2.24 0.43 -4.92 114.28 99.38 3kxx n THR 695 Ca -0.09 0.04 -0.19 0.00 -2.27 0.00 0.00 64.05 61.53 3kxx n THR 695 Cb 1.01 -0.60 0.06 0.00 -2.10 0.00 0.00 70.33 68.70 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 -1.32 -4.81 0.00 3.22 4.77 0.43 -3.32 117.00 115.97 3kxx n LEU 696 Ca 0.12 -0.78 0.00 0.00 -0.03 0.00 0.00 56.01 55.32 3kxx n LEU 696 Cb 0.23 -3.00 0.00 0.00 -2.33 0.00 0.00 43.42 38.31 3kxx n LEU 696 CO 0.21 0.22 0.00 0.61 -1.33 0.00 0.00 177.39 177.09 3kxx n GLY 697 N -1.34 0.71 3.77 -0.72 0.00 -0.95 -4.30 105.19 102.36 3kxx n GLY 697 Ca -0.10 -0.39 -0.32 0.00 0.00 0.00 0.00 46.02 45.22 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 -2.35 1.80 -0.27 -0.02 0.00 -1.21 -5.02 107.32 100.25 3kxx s GLY 698 Ca 0.00 0.32 -0.11 0.00 0.00 0.00 0.00 44.72 44.93 3kxx s GLY 698 CO 0.00 0.66 0.19 -0.56 0.00 0.00 0.00 173.10 173.40 3kxx s SER 699 N -3.22 6.05 0.29 1.64 0.01 -1.26 -4.78 113.70 112.43 3kxx s SER 699 Ca 0.62 0.03 -0.28 0.00 1.31 0.00 0.00 55.95 57.63 3kxx s SER 699 Cb -0.18 -2.12 -0.14 0.00 0.21 0.00 0.00 66.02 63.79 3kxx s SER 699 CO 0.52 -0.04 1.09 -2.65 0.41 0.00 0.00 173.24 172.57 3kxx n PRO 700 N 4.93 1.52 -3.42 12.44 -0.02 -1.26 -3.34 135.00 145.85 3kxx n PRO 700 Ca -0.14 0.53 -0.15 0.00 -2.02 0.00 0.00 63.50 61.73 3kxx n PRO 700 Cb 0.52 -1.96 0.00 0.00 -0.02 0.00 0.00 33.50 32.04 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 0.38 -2.56 -1.81 6.00 4.02 -1.26 -4.86 117.16 117.08 3kxx n TYR 701 Ca 0.09 1.01 -0.41 0.00 -0.01 0.00 0.00 57.90 58.58 3kxx n TYR 701 Cb 0.32 -3.32 -0.02 0.00 -0.02 0.00 0.00 39.34 36.31 3kxx n TYR 701 CO 0.00 0.00 0.00 -1.25 -1.01 0.00 0.00 176.86 174.60 3kxx s PRO 702 N -3.85 4.14 0.00 -0.72 0.04 -1.21 -2.37 135.00 131.03 3kxx s PRO 702 Ca 0.04 2.54 0.00 0.00 0.04 0.00 0.00 61.00 63.63 3kxx s PRO 702 Cb -0.01 -3.03 0.00 0.00 0.04 0.00 0.00 34.50 31.50 3kxx s PRO 702 CO 0.83 -0.60 0.00 0.41 0.04 0.00 0.00 177.00 177.68 3kxx n GLY 703 N 2.08 1.33 3.57 0.56 0.00 -1.26 -4.91 105.19 106.55 3kxx n GLY 703 Ca 0.08 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.67 3kxx n GLY 703 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kxx s VAL 704 N -1.00 4.24 0.55 1.61 1.01 -1.00 -5.02 120.40 120.79 3kxx s VAL 704 Ca 0.00 0.82 -0.20 0.00 0.00 0.00 0.00 61.98 62.60 3kxx s VAL 704 Cb 0.00 -4.60 -0.05 0.00 0.00 0.00 0.00 36.38 31.73 3kxx s VAL 704 CO 0.00 -1.11 1.19 -2.16 0.00 0.00 0.00 175.10 173.02 3kxx s PRO 705 N 4.37 3.22 0.20 2.72 0.04 -1.26 -4.82 135.00 139.47 3kxx s PRO 705 Ca 0.40 1.78 -0.10 0.00 0.04 0.00 0.00 61.00 63.12 3kxx s PRO 705 Cb -0.09 -2.04 0.23 0.00 0.04 0.00 0.00 34.50 32.64 3kxx s PRO 705 CO 0.26 -1.00 1.79 0.28 0.04 0.00 0.00 177.00 178.37 3kxx h VAL 706 N 1.16 0.92 -0.71 -0.36 2.07 -1.96 0.96 116.25 118.33 3kxx h VAL 706 Ca -0.50 -0.20 0.02 0.00 0.82 0.00 0.00 66.70 66.84 3kxx h VAL 706 Cb 1.28 0.29 -0.04 0.00 -1.52 0.00 0.00 31.29 31.31 3kxx h VAL 706 CO 0.57 0.10 0.47 -0.33 0.02 0.00 0.00 177.57 178.40 3kxx h GLU 707 N 0.57 0.90 0.00 1.57 3.07 -2.03 -2.63 114.58 116.03 3kxx h GLU 707 Ca 0.28 -0.05 -0.03 0.00 -0.50 0.00 0.00 59.36 59.06 3kxx h GLU 707 Cb 0.22 -0.20 -0.00 0.00 -0.84 0.00 0.00 28.75 27.93 3kxx h GLU 707 CO -0.21 0.60 -0.87 1.49 -1.40 0.00 0.00 179.01 178.62 3kxx h GLU 708 N 0.93 0.00 -0.06 2.33 4.81 -1.83 -3.34 114.58 117.42 3kxx h GLU 708 Ca 0.27 0.00 -0.12 0.00 -0.13 0.00 0.00 59.36 59.38 3kxx h GLU 708 Cb -0.05 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.32 3kxx h GLU 708 CO -0.07 0.06 -0.53 1.25 -0.73 0.00 0.00 179.01 179.00 3kxx h LEU 709 N 0.00 0.18 -0.75 1.64 6.46 -0.45 -3.27 115.31 119.13 3kxx h LEU 709 Ca -0.02 -0.09 0.17 0.00 -0.12 0.00 0.00 57.88 57.81 3kxx h LEU 709 Cb 1.10 -0.05 -0.12 0.00 -0.73 0.00 0.00 40.66 40.86 3kxx h LEU 709 CO 0.01 0.68 0.11 -0.26 -0.62 0.00 0.00 178.44 178.36 3kxx h PHE 710 N 0.13 0.15 -0.23 1.25 0.04 -1.66 -1.94 116.94 114.69 3kxx h PHE 710 Ca 0.00 0.05 -0.09 0.00 2.80 0.00 0.00 57.97 60.73 3kxx h PHE 710 Cb 0.97 0.05 -0.00 0.00 2.20 0.00 0.00 35.95 39.17 3kxx h PHE 710 CO 0.01 -0.16 -0.20 -0.22 -0.60 0.00 0.00 178.31 177.15 3kxx h LYS 711 N 0.19 0.54 -0.90 1.51 3.64 -1.81 -3.24 116.57 116.49 3kxx h LYS 711 Ca 0.42 -0.27 0.16 0.00 -1.27 0.00 0.00 60.65 59.68 3kxx h LYS 711 Cb 0.74 0.01 -0.07 0.00 -0.41 0.00 0.00 32.23 32.50 3kxx h LYS 711 CO -0.58 0.85 0.58 -0.07 -2.27 0.00 0.00 179.45 177.97 3kxx h LEU 712 N 0.23 0.62 -0.59 5.20 3.38 -1.46 -1.97 115.31 120.73 3kxx h LEU 712 Ca 0.04 0.05 -0.09 0.00 0.09 0.00 0.00 57.88 57.96 3kxx h LEU 712 Cb 0.74 -0.08 -0.02 0.00 0.09 0.00 0.00 40.66 41.40 3kxx h LEU 712 CO 0.05 0.30 0.01 -0.07 0.09 0.00 0.00 178.44 178.82 3kxx h LEU 713 N 0.65 1.01 0.00 1.67 3.38 -1.50 -1.90 115.31 118.62 3kxx h LEU 713 Ca 0.46 -0.30 0.00 0.00 0.09 0.00 0.00 57.88 58.13 3kxx h LEU 713 Cb 0.81 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 41.29 3kxx h LEU 713 CO -0.22 1.06 0.00 0.29 0.09 0.00 0.00 178.44 179.67 3kxx n LYS 714 N -4.22 0.33 0.00 1.13 5.02 -0.75 -1.61 118.16 118.05 3kxx n LYS 714 Ca 0.02 0.09 0.08 0.00 -2.02 0.00 0.00 58.31 56.48 3kxx n LYS 714 Cb 0.34 -1.50 0.03 0.00 -0.02 0.00 0.00 35.03 33.88 3kxx n LYS 714 CO 0.00 0.00 0.00 0.39 -0.52 0.00 0.00 177.40 177.27 3kxx n GLU 715 N -1.17 1.48 -1.30 1.97 1.02 -0.78 -4.98 120.64 116.87 3kxx n GLU 715 Ca 0.09 -1.14 0.00 0.00 -0.02 0.00 0.00 57.16 56.09 3kxx n GLU 715 Cb 0.09 -1.28 0.00 0.00 -0.02 0.00 0.00 31.44 30.23 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 1.01 0.87 3.68 0.62 0.00 -0.63 -5.04 105.19 105.68 3kxx n GLY 716 Ca 0.08 -0.62 -0.41 0.00 0.00 0.00 0.00 46.02 45.07 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 3.44 0.27 1.61 5.04 -0.83 -5.03 115.29 117.80 3kxx s HIS 717 Ca 0.00 1.30 0.11 0.00 -1.54 0.00 0.00 55.06 54.93 3kxx s HIS 717 Cb 0.00 -3.02 -0.05 0.00 0.04 0.00 0.00 32.58 29.55 3kxx s HIS 717 CO 0.00 -0.22 -0.14 1.03 -2.34 0.00 0.00 174.74 173.07 3kxx s ARG 718 N 2.04 1.87 1.45 2.88 3.00 -1.26 -4.67 118.95 124.27 3kxx s ARG 718 Ca 0.39 -1.65 -0.24 0.00 0.00 0.00 0.00 55.73 54.24 3kxx s ARG 718 Cb -0.17 -1.90 0.38 0.00 0.00 0.00 0.00 34.95 33.26 3kxx s ARG 718 CO 0.13 0.34 0.92 -1.64 0.00 0.00 0.00 175.30 175.06 3kxx s MET 719 N -3.53 -3.18 0.08 3.54 -1.94 -1.26 -5.04 119.30 107.97 3kxx s MET 719 Ca 0.30 0.06 0.02 0.00 -1.71 0.00 0.00 55.69 54.36 3kxx s MET 719 Cb -0.06 -1.35 -0.04 0.00 2.01 0.00 0.00 34.83 35.39 3kxx s MET 719 CO 0.16 -5.02 0.12 0.34 -0.01 0.00 0.00 175.02 170.61 3kxx s ASP 720 N -3.23 5.76 0.10 3.03 -1.08 -1.26 -5.08 116.67 114.91 3kxx s ASP 720 Ca 0.69 0.06 -0.31 0.00 -0.52 0.00 0.00 52.55 52.47 3kxx s ASP 720 Cb -0.12 -1.61 -0.08 0.00 -1.46 0.00 0.00 42.92 39.65 3kxx s ASP 720 CO 0.57 0.17 1.55 -0.75 0.52 0.00 0.00 175.17 177.23 3kxx s LYS 721 N -2.45 4.23 0.29 4.34 2.20 -1.26 -4.99 119.74 122.11 3kxx s LYS 721 Ca 0.31 2.25 -0.29 0.00 -0.36 0.00 0.00 55.97 57.88 3kxx s LYS 721 Cb -0.12 -3.41 -0.10 0.00 -1.51 0.00 0.00 37.83 32.69 3kxx s LYS 721 CO 0.24 -0.63 1.19 -2.14 -0.36 0.00 0.00 175.35 173.65 3kxx s PRO 722 N 1.92 4.52 0.86 4.03 0.02 -1.26 -5.00 135.00 140.08 3kxx s PRO 722 Ca 0.70 1.97 -0.12 0.00 0.02 0.00 0.00 61.00 63.57 3kxx s PRO 722 Cb -0.39 -3.15 0.11 0.00 0.02 0.00 0.00 34.50 31.09 3kxx s PRO 722 CO 0.31 0.03 1.18 -1.54 -0.33 0.00 0.00 177.00 176.65 3kxx s SER 723 N -0.63 3.28 -1.24 2.53 1.04 -1.26 -3.43 113.70 113.99 3kxx s SER 723 Ca 0.47 2.28 -0.00 0.00 0.48 0.00 0.00 55.95 59.17 3kxx s SER 723 Cb -0.35 -2.58 -0.00 0.00 0.10 0.00 0.00 66.02 63.19 3kxx s SER 723 CO 0.45 -2.87 0.86 0.59 0.98 0.00 0.00 173.24 173.25 3kxx n ASN 724 N -3.75 -1.84 -4.11 7.02 4.13 -1.26 -4.95 115.26 110.50 3kxx n ASN 724 Ca 0.13 -0.72 -0.09 0.00 1.68 0.00 0.00 54.58 55.58 3kxx n ASN 724 Cb 0.51 -4.64 -0.10 0.00 -1.54 0.00 0.00 39.78 34.02 3kxx n ASN 724 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 3kxx s THR 726 N -4.00 3.70 0.06 0.00 -4.23 -1.26 -5.03 115.64 104.88 3kxx s THR 726 Ca 0.18 -0.82 -0.13 0.00 -1.18 0.00 0.00 61.69 59.74 3kxx s THR 726 Cb 0.07 -3.31 -0.29 0.00 1.34 0.00 0.00 72.50 70.32 3kxx s THR 726 CO -0.02 -0.16 1.12 0.78 -0.54 0.00 0.00 174.62 175.80 3kxx h ASN 727 N 0.62 0.79 -0.85 3.99 2.35 -2.00 -2.47 115.58 118.01 3kxx h ASN 727 Ca -0.44 -0.75 -0.02 0.00 -0.55 0.00 0.00 56.30 54.54 3kxx h ASN 727 Cb 1.26 -0.25 -0.04 0.00 0.05 0.00 0.00 38.32 39.34 3kxx h ASN 727 CO 0.53 1.56 0.44 1.05 -1.65 0.00 0.00 177.43 179.35 3kxx h GLU 728 N 0.24 1.21 0.01 0.81 4.11 -1.98 0.33 114.58 119.31 3kxx h GLU 728 Ca -0.18 -0.16 -0.00 0.00 0.07 0.00 0.00 59.36 59.09 3kxx h GLU 728 Cb 1.92 -0.23 0.00 0.00 0.50 0.00 0.00 28.75 30.94 3kxx h GLU 728 CO 0.23 0.90 -0.01 -0.07 0.07 0.00 0.00 179.01 180.14 3kxx h LEU 729 N 1.20 -0.01 -1.68 3.06 3.38 -1.98 -1.57 115.31 117.70 3kxx h LEU 729 Ca 0.30 -0.41 0.04 0.00 0.09 0.00 0.00 57.88 57.90 3kxx h LEU 729 Cb 0.07 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.80 3kxx h LEU 729 CO -0.04 0.41 0.28 0.22 0.09 0.00 0.00 178.44 179.40 3kxx h TYR 730 N -0.44 0.40 -0.49 1.13 3.20 -1.20 -0.95 116.97 118.62 3kxx h TYR 730 Ca -0.00 0.01 -0.09 0.00 3.14 0.00 0.00 58.73 61.79 3kxx h TYR 730 Cb 0.43 -0.13 -0.02 0.00 1.54 0.00 0.00 36.73 38.55 3kxx h TYR 730 CO 0.07 0.23 -0.05 0.52 -1.64 0.00 0.00 178.16 177.29 3kxx h MET 731 N 0.41 0.89 -0.86 1.82 2.86 -0.13 -2.47 114.93 117.45 3kxx h MET 731 Ca 0.18 -0.31 0.08 0.00 -2.06 0.00 0.00 59.70 57.58 3kxx h MET 731 Cb 0.20 -0.07 -0.07 0.00 0.06 0.00 0.00 31.60 31.72 3kxx h MET 731 CO -0.04 0.95 0.52 1.98 1.06 0.00 0.00 176.91 181.38 3kxx h MET 732 N 0.75 0.90 -0.03 1.72 1.85 -0.15 0.23 114.93 120.19 3kxx h MET 732 Ca 0.13 -0.05 -0.00 0.00 -0.61 0.00 0.00 59.70 59.17 3kxx h MET 732 Cb 0.58 -0.20 -0.00 0.00 0.43 0.00 0.00 31.60 32.40 3kxx h MET 732 CO 0.03 0.59 0.01 0.52 -0.40 0.00 0.00 176.91 177.67 3kxx h MET 733 N 0.92 0.05 -0.79 0.39 2.07 -1.28 -0.89 114.93 115.40 3kxx h MET 733 Ca 0.39 -0.01 0.05 0.00 -2.07 0.00 0.00 59.70 58.06 3kxx h MET 733 Cb 0.25 -0.01 -0.05 0.00 -1.87 0.00 0.00 31.60 29.92 3kxx h MET 733 CO -0.20 0.19 0.52 0.00 1.07 0.00 0.00 176.91 178.49 3kxx h ARG 734 N -0.11 0.90 -0.42 1.72 2.47 -0.87 0.16 114.38 118.22 3kxx h ARG 734 Ca 0.01 -0.05 -0.07 0.00 -1.26 0.00 0.00 59.98 58.60 3kxx h ARG 734 Cb 0.16 -0.20 -0.02 0.00 -1.65 0.00 0.00 29.97 28.26 3kxx h ARG 734 CO -0.00 0.59 -0.05 -0.44 0.56 0.00 0.00 179.97 180.64 3kxx h ASP 735 N 0.92 0.68 0.61 7.04 3.32 -0.17 -2.16 116.42 126.66 3kxx h ASP 735 Ca 0.32 -0.17 -0.15 0.00 0.02 0.00 0.00 57.03 57.06 3kxx h ASP 735 Cb 0.12 -0.18 -0.02 0.00 0.22 0.00 0.00 39.33 39.47 3kxx h ASP 735 CO -0.10 0.78 -0.67 0.00 -1.72 0.00 0.00 179.24 177.53 3kxx n TRP 737 N -3.76 1.41 -2.13 0.00 8.01 0.39 -4.07 117.44 117.29 3kxx n TRP 737 Ca -0.01 -1.15 -0.36 0.00 -1.31 0.00 0.00 57.50 54.67 3kxx n TRP 737 Cb 0.66 -0.59 0.02 0.00 -2.01 0.00 0.00 31.31 29.39 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 -1.51 2.53 0.15 -5.99 2.46 -1.13 -4.93 115.29 106.86 3kxx s HIS 738 Ca 0.26 1.52 -0.15 0.00 0.47 0.00 0.00 55.06 57.17 3kxx s HIS 738 Cb 0.22 -3.41 0.02 0.00 -0.13 0.00 0.00 32.58 29.28 3kxx s HIS 738 CO 0.05 -1.93 1.70 0.00 -2.47 0.00 0.00 174.74 172.10 3kxx h ALA 739 N 1.12 0.59 -2.76 1.58 0.00 -1.92 -3.41 119.26 114.47 3kxx h ALA 739 Ca -0.50 -0.14 -0.58 0.00 0.00 0.00 0.00 54.91 53.69 3kxx h ALA 739 Cb 1.28 -0.18 -0.08 0.00 0.00 0.00 0.00 17.79 18.81 3kxx h ALA 739 CO 0.56 0.19 -0.00 0.08 0.00 0.00 0.00 179.25 180.08 3kxx s VAL 740 N -5.60 5.10 0.36 0.00 1.01 -1.26 -4.95 120.40 115.06 3kxx s VAL 740 Ca -0.13 1.16 0.08 0.00 0.00 0.00 0.00 61.98 63.09 3kxx s VAL 740 Cb 0.11 -3.92 0.14 0.00 0.00 0.00 0.00 36.38 32.71 3kxx s VAL 740 CO 0.76 0.24 1.86 1.55 0.00 0.00 0.00 175.10 179.52 3kxx h PRO 741 N 6.95 0.31 -0.42 2.72 0.13 -1.97 -2.95 132.00 136.76 3kxx h PRO 741 Ca -0.38 -0.08 -0.10 0.00 -0.87 0.00 0.00 66.00 64.57 3kxx h PRO 741 Cb 1.17 -0.04 -0.02 0.00 0.13 0.00 0.00 31.00 32.25 3kxx h PRO 741 CO 0.76 0.46 -0.14 0.77 -0.23 0.00 0.00 178.00 179.63 3kxx h SER 742 N 0.29 0.77 -0.01 1.44 0.02 -1.96 -2.58 113.55 111.51 3kxx h SER 742 Ca 0.06 -0.24 0.00 0.00 -0.84 0.00 0.00 61.79 60.76 3kxx h SER 742 Cb 0.45 -0.21 0.00 0.00 0.14 0.00 0.00 62.40 62.78 3kxx h SER 742 CO 0.03 0.92 0.00 0.00 -1.14 0.00 0.00 176.83 176.64 3kxx n GLN 743 N -4.15 1.03 -3.01 3.45 1.13 -1.12 -4.83 117.38 109.89 3kxx n GLN 743 Ca 0.01 -0.04 -0.40 0.00 -1.94 0.00 0.00 57.00 54.63 3kxx n GLN 743 Cb 0.38 -1.18 -0.05 0.00 0.11 0.00 0.00 30.24 29.50 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 -1.99 4.47 -0.20 -1.09 0.52 -0.98 -4.95 118.95 114.73 3kxx s ARG 744 Ca 0.17 1.02 -0.38 0.00 -0.52 0.00 0.00 55.73 56.03 3kxx s ARG 744 Cb 0.08 -3.37 -0.14 0.00 0.52 0.00 0.00 34.95 32.04 3kxx s ARG 744 CO 0.13 0.27 1.81 -2.30 0.02 0.00 0.00 175.30 175.23 3kxx n PRO 745 N 2.87 1.60 -1.68 3.54 -0.02 -1.26 -4.94 135.00 135.11 3kxx n PRO 745 Ca -0.03 0.59 -0.33 0.00 -2.02 0.00 0.00 63.50 61.71 3kxx n PRO 745 Cb 0.50 -2.34 0.06 0.00 -0.02 0.00 0.00 33.50 31.70 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 3.82 3.16 0.33 3.45 -4.23 -1.26 -4.82 115.64 116.10 3kxx s THR 746 Ca 0.96 0.53 0.02 0.00 -1.18 0.00 0.00 61.69 62.01 3kxx s THR 746 Cb -0.91 -3.04 0.27 0.00 1.34 0.00 0.00 72.50 70.16 3kxx s THR 746 CO 0.60 -0.35 1.98 -0.26 -0.54 0.00 0.00 174.62 176.05 3kxx h PHE 747 N -0.11 0.88 -0.38 3.99 0.04 -1.92 -0.41 116.94 119.04 3kxx h PHE 747 Ca -0.47 0.02 -0.01 0.00 2.80 0.00 0.00 57.97 60.32 3kxx h PHE 747 Cb 1.25 -0.30 -0.02 0.00 2.20 0.00 0.00 35.95 39.08 3kxx h PHE 747 CO 0.54 0.53 0.21 -0.22 -0.60 0.00 0.00 178.31 178.77 3kxx h LYS 748 N 0.93 0.54 -0.60 1.51 3.64 -1.93 0.12 116.57 120.78 3kxx h LYS 748 Ca 0.28 -0.06 -0.06 0.00 -1.27 0.00 0.00 60.65 59.54 3kxx h LYS 748 Cb -0.01 -0.10 -0.03 0.00 -0.41 0.00 0.00 32.23 31.68 3kxx h LYS 748 CO -0.07 0.44 0.15 1.96 -2.27 0.00 0.00 179.45 179.66 3kxx h GLN 749 N 0.49 0.92 0.76 1.90 4.20 -1.76 -3.03 115.11 118.59 3kxx h GLN 749 Ca 0.13 -0.20 -0.04 0.00 0.06 0.00 0.00 58.65 58.61 3kxx h GLN 749 Cb 0.06 -0.13 0.01 0.00 0.30 0.00 0.00 27.48 27.72 3kxx h GLN 749 CO -0.02 0.82 -0.36 -0.07 -0.67 0.00 0.00 178.83 178.53 3kxx h LEU 750 N 0.89 -0.86 -0.92 1.46 3.38 -0.54 -2.54 115.31 116.18 3kxx h LEU 750 Ca 0.19 0.01 0.26 0.00 0.09 0.00 0.00 57.88 58.43 3kxx h LEU 750 Cb 0.31 0.22 -0.15 0.00 0.09 0.00 0.00 40.66 41.13 3kxx h LEU 750 CO -0.00 -0.52 0.22 0.58 0.09 0.00 0.00 178.44 178.81 3kxx h VAL 751 N -1.19 0.22 -0.01 1.22 2.07 -0.97 0.62 116.25 118.21 3kxx h VAL 751 Ca -0.10 -0.05 -0.00 0.00 0.82 0.00 0.00 66.70 67.37 3kxx h VAL 751 Cb 0.80 0.06 -0.00 0.00 -1.52 0.00 0.00 31.29 30.63 3kxx h VAL 751 CO 0.17 0.03 0.00 -0.33 0.02 0.00 0.00 177.57 177.46 3kxx h GLU 752 N 0.14 0.01 0.19 1.57 5.08 -1.48 -2.29 114.58 117.80 3kxx h GLU 752 Ca 0.59 -0.00 0.01 0.00 -1.00 0.00 0.00 59.36 58.96 3kxx h GLU 752 Cb 1.25 -0.00 -0.04 0.00 0.50 0.00 0.00 28.75 30.46 3kxx h GLU 752 CO -0.73 0.19 -0.43 -0.44 -1.00 0.00 0.00 179.01 176.61 3kxx h ASP 753 N -0.17 -1.24 -0.85 1.42 3.32 -0.48 -1.81 116.42 116.61 3kxx h ASP 753 Ca 0.00 0.13 0.19 0.00 0.02 0.00 0.00 57.03 57.38 3kxx h ASP 753 Cb 0.19 0.45 -0.12 0.00 0.22 0.00 0.00 39.33 40.07 3kxx h ASP 753 CO -0.00 -0.51 0.36 -0.07 -1.72 0.00 0.00 179.24 177.29 3kxx h LEU 754 N -0.71 0.30 -0.89 1.55 -0.00 -1.25 0.14 115.31 114.45 3kxx h LEU 754 Ca 0.00 0.14 0.15 0.00 -0.00 0.00 0.00 57.88 58.18 3kxx h LEU 754 Cb 0.71 0.12 -0.10 0.00 -0.00 0.00 0.00 40.66 41.39 3kxx h LEU 754 CO -0.20 0.04 0.49 -0.78 -0.00 0.00 0.00 178.44 177.98 3kxx h ASP 755 N 0.42 0.62 0.08 -0.43 3.58 -0.73 0.30 116.42 120.25 3kxx h ASP 755 Ca 0.51 0.09 -0.00 0.00 0.42 0.00 0.00 57.03 58.04 3kxx h ASP 755 Cb 0.90 -0.02 0.00 0.00 1.72 0.00 0.00 39.33 41.94 3kxx h ASP 755 CO -0.49 0.26 -0.04 -0.09 -2.88 0.00 0.00 179.24 176.00 3kxx h ARG 756 N 0.69 -0.10 -0.51 0.28 2.43 -0.38 -2.70 114.38 114.09 3kxx h ARG 756 Ca 0.49 0.01 0.02 0.00 -0.81 0.00 0.00 59.98 59.69 3kxx h ARG 756 Cb 0.68 0.02 -0.03 0.00 -0.42 0.00 0.00 29.97 30.23 3kxx h ARG 756 CO -0.36 0.19 0.34 0.82 -1.51 0.00 0.00 179.97 179.45 3kxx h ILE 757 N -0.39 1.08 -0.50 1.20 5.03 -0.68 -2.23 117.51 121.02 3kxx h ILE 757 Ca -0.01 -0.21 -0.03 0.00 -0.12 0.00 0.00 64.86 64.49 3kxx h ILE 757 Cb 0.33 0.42 -0.02 0.00 -3.03 0.00 0.00 36.82 34.52 3kxx h ILE 757 CO 0.02 0.11 0.21 0.58 -0.68 0.00 0.00 178.15 178.39 3kxx h VAL 758 N 0.61 1.21 -0.19 1.67 2.07 -0.31 0.80 116.25 122.11 3kxx h VAL 758 Ca 0.20 -0.63 -0.05 0.00 0.82 0.00 0.00 66.70 67.04 3kxx h VAL 758 Cb 0.04 0.69 -0.01 0.00 -1.52 0.00 0.00 31.29 30.49 3kxx h VAL 758 CO -0.05 0.24 -0.13 0.00 0.02 0.00 0.00 177.57 177.65 3kxx h ALA 759 N 1.06 1.44 0.14 1.67 0.00 -1.08 -3.06 119.26 119.43 3kxx h ALA 759 Ca 0.17 -0.22 -0.34 0.00 0.00 0.00 0.00 54.91 54.52 3kxx h ALA 759 Cb 0.18 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 17.86 3kxx h ALA 759 CO -0.02 0.39 -1.74 1.25 0.00 0.00 0.00 179.25 179.13 3kxx h LEU 760 N 0.28 0.47 -9.21 0.00 5.85 -1.14 -3.45 115.31 108.12 3kxx h LEU 760 Ca 0.06 -0.76 -0.57 0.00 0.84 0.00 0.00 57.88 57.44 3kxx h LEU 760 Cb 0.40 -0.15 -0.06 0.00 0.37 0.00 0.00 40.66 41.22 3kxx h LEU 760 CO 0.02 1.65 0.44 -0.89 -0.34 0.00 0.00 178.44 179.33 3kxx s THR 761 N -2.59 4.85 0.00 1.05 2.01 0.28 -5.10 115.64 116.14 3kxx s THR 761 Ca -0.15 1.77 0.00 0.00 0.31 0.00 0.00 61.69 63.62 3kxx s THR 761 Cb 0.06 -4.19 0.00 0.00 0.01 0.00 0.00 72.50 68.38 3kxx s THR 761 CO 0.83 0.03 0.00 -1.54 -0.69 0.00 0.00 174.62 173.25