#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxx n MET 457 N 0.00 4.89 -2.77 -1.40 2.81 -1.26 -5.00 117.12 114.38 3kxx n MET 457 Ca 0.00 -4.39 -0.20 0.00 -1.81 0.00 0.00 57.70 51.30 3kxx n MET 457 Cb 0.00 -2.54 0.03 0.00 -0.71 0.00 0.00 33.22 30.00 3kxx n MET 457 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 3kxx s ALA 458 N -3.06 4.13 -0.16 3.04 0.00 -1.26 -5.00 121.76 119.45 3kxx s ALA 458 Ca 0.38 -1.49 -0.33 0.00 0.00 0.00 0.00 51.96 50.53 3kxx s ALA 458 Cb 0.14 -1.90 -0.10 0.00 0.00 0.00 0.00 23.12 21.25 3kxx s ALA 458 CO -0.04 -0.63 2.02 0.41 0.00 0.00 0.00 175.76 177.53 3kxx n GLY 459 N -2.20 1.21 0.20 0.00 0.00 -1.26 -4.84 105.19 98.30 3kxx n GLY 459 Ca 0.09 0.86 0.09 0.00 0.00 0.00 0.00 46.02 47.05 3kxx n GLY 459 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 3kxx h VAL 460 N 6.15 0.52 -0.37 1.61 2.07 -1.93 -0.56 116.25 123.74 3kxx h VAL 460 Ca -0.43 -1.36 -0.16 0.00 0.82 0.00 0.00 66.70 65.58 3kxx h VAL 460 Cb 1.27 1.96 -0.01 0.00 -1.52 0.00 0.00 31.29 33.00 3kxx h VAL 460 CO 0.96 0.25 -0.39 0.77 0.02 0.00 0.00 177.57 179.18 3kxx h SER 461 N 0.00 0.99 0.72 0.57 4.64 -1.95 -3.21 113.55 115.31 3kxx h SER 461 Ca -0.00 -0.47 -0.08 0.00 -0.47 0.00 0.00 61.79 60.77 3kxx h SER 461 Cb 0.94 -0.28 -0.01 0.00 -0.31 0.00 0.00 62.40 62.74 3kxx h SER 461 CO 0.03 1.26 -1.34 -0.62 -0.87 0.00 0.00 176.83 175.29 3kxx n GLU 462 N -4.07 0.62 -1.60 4.77 -0.58 -1.21 -4.97 120.64 113.60 3kxx n GLU 462 Ca -0.03 0.12 -0.40 0.00 -0.42 0.00 0.00 57.16 56.43 3kxx n GLU 462 Cb 0.55 -1.77 0.02 0.00 -0.57 0.00 0.00 31.44 29.67 3kxx n GLU 462 CO 0.00 0.00 0.00 0.98 -0.48 0.00 0.00 177.13 177.63 3kxx n TYR 463 N -2.71 0.94 -3.90 -0.32 9.36 -0.22 -4.99 117.16 115.31 3kxx n TYR 463 Ca -0.06 0.52 -0.35 0.00 3.32 0.00 0.00 57.90 61.34 3kxx n TYR 463 Cb 0.69 -2.19 -0.14 0.00 -0.63 0.00 0.00 39.34 37.07 3kxx n TYR 463 CO 0.00 0.00 0.00 -1.21 0.22 0.00 0.00 176.86 175.87 3kxx s GLU 464 N -2.16 2.79 -0.13 2.98 2.02 -1.26 -4.98 118.70 117.95 3kxx s GLU 464 Ca 0.66 -1.02 -0.30 0.00 0.02 0.00 0.00 54.97 54.33 3kxx s GLU 464 Cb -0.52 -3.12 -0.08 0.00 0.10 0.00 0.00 34.13 30.52 3kxx s GLU 464 CO 0.55 -0.46 2.11 1.47 0.02 0.00 0.00 175.26 178.94 3kxx n LEU 465 N 4.70 3.49 -4.73 1.80 -0.00 -1.26 -4.95 117.00 116.04 3kxx n LEU 465 Ca -0.15 0.53 -0.35 0.00 -0.00 0.00 0.00 56.01 56.03 3kxx n LEU 465 Cb 0.46 -1.50 0.07 0.00 -0.00 0.00 0.00 43.42 42.45 3kxx n LEU 465 CO 0.28 -0.33 0.84 -2.84 -0.00 0.00 0.00 177.39 175.33 3kxx s PRO 466 N 5.50 2.49 -0.45 1.47 0.02 -1.26 -4.98 135.00 137.79 3kxx s PRO 466 Ca 0.97 1.86 -0.14 0.00 0.02 0.00 0.00 61.00 63.70 3kxx s PRO 466 Cb -0.45 -1.86 0.07 0.00 0.02 0.00 0.00 34.50 32.28 3kxx s PRO 466 CO 0.40 -1.59 0.35 -2.00 -0.33 0.00 0.00 177.00 173.84 3kxx s GLU 467 N -3.61 2.90 -0.38 5.54 -6.30 -1.26 -4.99 118.70 110.60 3kxx s GLU 467 Ca 0.77 -1.33 -0.07 0.00 -2.50 0.00 0.00 54.97 51.84 3kxx s GLU 467 Cb -0.32 -4.04 0.06 0.00 0.00 0.00 0.00 34.13 29.84 3kxx s GLU 467 CO 0.40 -0.98 0.18 0.34 0.02 0.00 0.00 175.26 175.22 3kxx s ASP 468 N 2.39 5.44 0.47 -1.70 2.15 -1.26 -4.97 116.67 119.19 3kxx s ASP 468 Ca 0.04 -1.40 0.20 0.00 0.43 0.00 0.00 52.55 51.82 3kxx s ASP 468 Cb -0.23 -1.91 1.16 0.00 -0.30 0.00 0.00 42.92 41.64 3kxx s ASP 468 CO 0.06 -0.44 2.00 1.55 -0.17 0.00 0.00 175.17 178.17 3kxx h PRO 469 N 8.28 0.00 -0.37 4.34 0.13 -1.96 -1.60 132.00 140.81 3kxx h PRO 469 Ca -0.22 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 64.87 3kxx h PRO 469 Cb 1.08 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.19 3kxx h PRO 469 CO 0.68 0.18 0.05 0.00 -0.23 0.00 0.00 178.00 178.68 3kxx h ARG 470 N 0.00 0.57 0.00 0.86 3.08 -2.03 -3.27 114.38 113.59 3kxx h ARG 470 Ca -0.00 -0.11 0.00 0.00 0.07 0.00 0.00 59.98 59.94 3kxx h ARG 470 Cb 0.39 -0.09 0.00 0.00 0.08 0.00 0.00 29.97 30.35 3kxx h ARG 470 CO 0.02 0.55 -1.04 0.91 -1.07 0.00 0.00 179.97 179.35 3kxx n TRP 471 N -4.30 0.00 -1.71 3.04 7.02 -1.18 -5.01 117.44 115.29 3kxx n TRP 471 Ca 0.02 0.00 -0.43 0.00 -1.02 0.00 0.00 57.50 56.07 3kxx n TRP 471 Cb 0.22 -0.13 -0.03 0.00 -2.42 0.00 0.00 31.31 28.95 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 -1.59 2.68 -4.95 -0.99 4.07 -0.61 -2.14 120.64 117.11 3kxx n GLU 472 Ca -0.00 0.97 -0.29 0.00 -0.06 0.00 0.00 57.16 57.77 3kxx n GLU 472 Cb 0.20 -2.80 -0.17 0.00 -0.06 0.00 0.00 31.44 28.62 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 0.98 1.91 -0.12 4.31 2.96 -1.10 -4.89 118.68 122.73 3kxx s LEU 473 Ca 0.75 -0.45 -0.37 0.00 -0.22 0.00 0.00 54.13 53.84 3kxx s LEU 473 Cb -0.53 -1.16 -0.15 0.00 0.50 0.00 0.00 46.19 44.86 3kxx s LEU 473 CO 0.35 0.11 1.70 -2.65 -1.32 0.00 0.00 176.35 174.54 3kxx n PRO 474 N 3.60 1.55 0.27 0.98 -0.02 -1.26 -4.59 135.00 135.52 3kxx n PRO 474 Ca -0.20 0.57 0.18 0.00 -2.02 0.00 0.00 63.50 62.02 3kxx n PRO 474 Cb 0.52 -2.30 0.92 0.00 -0.02 0.00 0.00 33.50 32.62 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 7.22 0.00 -0.15 -0.52 2.43 -1.96 0.11 114.38 121.52 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 1.30 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.85 3kxx h ARG 475 CO 0.92 0.00 0.00 -0.40 -1.51 0.00 0.00 179.97 178.98 3kxx n ASP 476 N -3.39 1.02 -0.60 -3.80 5.75 -1.26 -3.23 116.55 111.04 3kxx n ASP 476 Ca -0.00 -1.78 0.07 0.00 -0.01 0.00 0.00 54.79 53.07 3kxx n ASP 476 Cb 0.29 -0.10 0.08 0.00 -1.03 0.00 0.00 41.12 40.37 3kxx n ASP 476 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 3kxx n ARG 477 N -0.04 1.30 -4.31 0.11 5.12 0.40 -4.93 116.66 114.31 3kxx n ARG 477 Ca 0.11 -1.49 -0.34 0.00 -1.93 0.00 0.00 57.85 54.20 3kxx n ARG 477 Cb 0.20 -1.28 -0.14 0.00 -1.16 0.00 0.00 32.46 30.08 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 -1.11 2.83 -0.56 0.55 2.96 -1.20 -0.48 118.68 121.67 3kxx s LEU 478 Ca 0.19 -0.35 -0.07 0.00 -0.22 0.00 0.00 54.13 53.68 3kxx s LEU 478 Cb 0.12 -1.68 0.15 0.00 0.50 0.00 0.00 46.19 45.27 3kxx s LEU 478 CO 0.18 0.07 0.42 -0.69 -1.32 0.00 0.00 176.35 175.01 3kxx s VAL 479 N 0.90 4.13 0.45 1.68 1.01 0.15 -4.96 120.40 123.77 3kxx s VAL 479 Ca -0.02 -2.29 -0.25 0.00 0.00 0.00 0.00 61.98 59.42 3kxx s VAL 479 Cb -0.15 -3.70 -0.08 0.00 0.00 0.00 0.00 36.38 32.45 3kxx s VAL 479 CO 0.00 -0.83 1.43 0.18 0.00 0.00 0.00 175.10 175.87 3kxx n LEU 480 N 4.28 5.08 0.00 3.92 4.77 -1.26 -0.56 117.00 133.22 3kxx n LEU 480 Ca 0.01 1.12 0.00 0.00 -0.03 0.00 0.00 56.01 57.11 3kxx n LEU 480 Cb 0.41 -1.60 0.00 0.00 -2.33 0.00 0.00 43.42 39.90 3kxx n LEU 480 CO 0.37 -0.18 0.00 0.61 -1.33 0.00 0.00 177.39 176.86 3kxx n GLY 481 N 0.59 4.69 3.87 -0.72 0.00 0.25 -4.86 105.19 109.00 3kxx n GLY 481 Ca 0.05 -1.76 -0.31 0.00 0.00 0.00 0.00 46.02 44.00 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 3.06 3.73 0.23 1.61 -2.85 -1.25 -4.67 119.74 119.60 3kxx s LYS 482 Ca 0.00 0.68 -0.30 0.00 -1.00 0.00 0.00 55.97 55.36 3kxx s LYS 482 Cb 0.00 -2.19 -0.09 0.00 -2.06 0.00 0.00 37.83 33.49 3kxx s LYS 482 CO 0.00 -0.33 1.25 -1.25 0.10 0.00 0.00 175.35 175.12 3kxx s PRO 483 N -4.55 4.45 0.00 1.78 0.04 -1.26 -1.28 135.00 134.17 3kxx s PRO 483 Ca 0.54 2.01 0.23 0.00 0.04 0.00 0.00 61.00 63.82 3kxx s PRO 483 Cb -0.10 -3.18 0.15 0.00 0.04 0.00 0.00 34.50 31.41 3kxx s PRO 483 CO 0.42 -0.13 1.17 1.28 0.04 0.00 0.00 177.00 179.78 3kxx n LEU 484 N 2.01 0.78 0.00 -3.56 4.77 0.25 -4.84 117.00 116.41 3kxx n LEU 484 Ca 0.03 -0.26 0.00 0.00 -0.03 0.00 0.00 56.01 55.75 3kxx n LEU 484 Cb 0.43 -0.12 0.00 0.00 -2.33 0.00 0.00 43.42 41.40 3kxx n LEU 484 CO 0.57 0.19 0.00 0.61 -1.33 0.00 0.00 177.39 177.43 3kxx n GLY 485 N 1.49 3.43 2.91 -0.72 0.00 -1.13 -4.97 105.19 106.20 3kxx n GLY 485 Ca 0.05 -1.04 -0.30 0.00 0.00 0.00 0.00 46.02 44.73 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 -2.23 1.63 1.23 1.61 2.02 -1.26 -2.68 118.70 119.02 3kxx s GLU 486 Ca 0.00 -2.20 -0.18 0.00 0.02 0.00 0.00 54.97 52.60 3kxx s GLU 486 Cb 0.00 -3.02 0.30 0.00 0.10 0.00 0.00 34.13 31.51 3kxx s GLU 486 CO 0.00 -1.06 1.05 0.20 0.02 0.00 0.00 175.26 175.47 3kxx s GLY 487 N 0.28 1.53 0.25 -1.39 0.00 -1.14 -4.90 107.32 101.95 3kxx s GLY 487 Ca 0.15 -0.75 -0.03 0.00 0.00 0.00 0.00 44.72 44.09 3kxx s GLY 487 CO -0.04 0.12 1.84 0.00 0.00 0.00 0.00 173.10 175.02 3kxx h ALA 488 N -2.73 1.27 -3.23 3.20 0.00 -2.04 -3.39 119.26 112.33 3kxx h ALA 488 Ca -0.48 0.01 -0.56 0.00 0.00 0.00 0.00 54.91 53.87 3kxx h ALA 488 Cb 1.32 -0.20 -0.37 0.00 0.00 0.00 0.00 17.79 18.53 3kxx h ALA 488 CO 0.38 0.23 -0.81 -0.59 0.00 0.00 0.00 179.25 178.46 3kxx s PHE 489 N -6.03 1.83 0.03 0.00 -0.12 -1.26 -5.07 117.98 107.37 3kxx s PHE 489 Ca -0.12 -1.06 0.00 0.00 -0.05 0.00 0.00 56.93 55.69 3kxx s PHE 489 Cb 0.20 -1.40 0.00 0.00 -0.63 0.00 0.00 43.02 41.19 3kxx s PHE 489 CO 0.79 -0.61 0.00 0.41 -0.05 0.00 0.00 175.22 175.76 3kxx n GLY 490 N 4.85 -1.97 3.59 1.99 0.00 -1.26 -4.97 105.19 107.42 3kxx n GLY 490 Ca -0.14 -1.37 -0.09 0.00 0.00 0.00 0.00 46.02 44.42 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 -0.52 1.47 -0.07 1.61 -2.07 -0.12 -2.89 119.66 117.07 3kxx s GLN 491 Ca 0.00 -0.95 0.04 0.00 -1.82 0.00 0.00 55.36 52.63 3kxx s GLN 491 Cb 0.00 0.53 0.00 0.00 -1.09 0.00 0.00 33.01 32.45 3kxx s GLN 491 CO 0.00 -0.63 -0.20 0.08 -1.32 0.00 0.00 175.29 173.22 3kxx s VAL 492 N -3.90 1.68 0.05 3.63 1.01 -1.09 -0.32 120.40 121.46 3kxx s VAL 492 Ca 0.12 -0.82 0.05 0.00 0.00 0.00 0.00 61.98 61.33 3kxx s VAL 492 Cb -0.02 -1.46 -0.02 0.00 0.00 0.00 0.00 36.38 34.88 3kxx s VAL 492 CO 0.01 0.48 -0.15 0.68 0.00 0.00 0.00 175.10 176.11 3kxx s VAL 493 N 0.25 1.18 0.52 2.92 -7.23 -0.28 -0.58 120.40 117.19 3kxx s VAL 493 Ca -0.11 -1.09 -0.20 0.00 -1.81 0.00 0.00 61.98 58.77 3kxx s VAL 493 Cb -0.15 -1.08 -0.07 0.00 0.56 0.00 0.00 36.38 35.64 3kxx s VAL 493 CO 0.05 -0.02 1.09 -0.22 -0.31 0.00 0.00 175.10 175.69 3kxx s LEU 494 N -1.28 3.77 0.18 1.32 2.96 -0.41 -0.74 118.68 124.48 3kxx s LEU 494 Ca 0.02 2.06 -0.23 0.00 -0.22 0.00 0.00 54.13 55.75 3kxx s LEU 494 Cb -0.08 -4.57 0.06 0.00 0.50 0.00 0.00 46.19 42.09 3kxx s LEU 494 CO 0.02 -1.05 0.73 0.00 -1.32 0.00 0.00 176.35 174.73 3kxx s ALA 495 N -1.89 -1.51 -0.14 5.97 0.00 0.09 0.85 121.76 125.13 3kxx s ALA 495 Ca 0.70 0.24 -0.03 0.00 0.00 0.00 0.00 51.96 52.88 3kxx s ALA 495 Cb -0.20 0.78 -0.03 0.00 0.00 0.00 0.00 23.12 23.66 3kxx s ALA 495 CO 0.25 -0.89 -0.05 -1.21 0.00 0.00 0.00 175.76 173.85 3kxx s GLU 496 N -3.65 3.50 -0.22 0.00 0.41 0.27 -0.35 118.70 118.65 3kxx s GLU 496 Ca 0.07 -0.54 -0.03 0.00 -0.41 0.00 0.00 54.97 54.05 3kxx s GLU 496 Cb -0.03 -2.83 0.00 0.00 -1.78 0.00 0.00 34.13 29.50 3kxx s GLU 496 CO -0.04 0.30 -0.06 0.00 -0.49 0.00 0.00 175.26 174.98 3kxx s ALA 497 N 0.18 2.75 -0.34 5.21 0.00 -0.65 0.31 121.76 129.22 3kxx s ALA 497 Ca -0.03 -1.24 -0.10 0.00 0.00 0.00 0.00 51.96 50.59 3kxx s ALA 497 Cb -0.14 -1.66 0.01 0.00 0.00 0.00 0.00 23.12 21.33 3kxx s ALA 497 CO 0.03 -0.51 0.17 0.42 0.00 0.00 0.00 175.76 175.87 3kxx s ILE 498 N 1.43 4.55 0.00 0.00 1.09 0.37 -1.23 121.20 127.41 3kxx s ILE 498 Ca 0.05 -0.64 0.00 0.00 -1.10 0.00 0.00 60.65 58.96 3kxx s ILE 498 Cb -0.15 -3.42 0.00 0.00 -1.06 0.00 0.00 42.46 37.83 3kxx s ILE 498 CO -0.04 -0.07 0.00 0.61 -0.10 0.00 0.00 174.94 175.34 3kxx n GLY 499 N 4.98 1.20 0.29 6.18 0.00 -1.20 -4.76 105.19 111.88 3kxx n GLY 499 Ca -0.13 0.00 0.05 0.00 0.00 0.00 0.00 46.02 45.94 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 0.00 0.31 -8.77 0.99 3.38 -1.81 -3.37 115.31 106.04 3kxx h LEU 500 Ca 0.00 -0.01 -0.66 0.00 0.09 0.00 0.00 57.88 57.30 3kxx h LEU 500 Cb 0.00 -0.08 -0.17 0.00 0.09 0.00 0.00 40.66 40.51 3kxx h LEU 500 CO 0.00 0.24 -0.26 -0.62 0.09 0.00 0.00 178.44 177.89 3kxx s ASP 501 N -6.82 6.20 0.49 -0.43 -1.08 -1.26 -4.95 116.67 108.82 3kxx s ASP 501 Ca -0.07 -0.14 0.16 0.00 -0.52 0.00 0.00 52.55 51.99 3kxx s ASP 501 Cb 0.17 -2.20 1.19 0.00 -1.46 0.00 0.00 42.92 40.62 3kxx s ASP 501 CO 0.71 -0.33 2.08 0.11 0.52 0.00 0.00 175.17 178.26 3kxx h LYS 502 N 8.42 0.15 0.17 4.34 1.79 -2.01 -2.86 116.57 126.57 3kxx h LYS 502 Ca -0.30 -0.01 -0.01 0.00 -2.18 0.00 0.00 60.65 58.15 3kxx h LYS 502 Cb 1.14 -0.03 0.00 0.00 -1.58 0.00 0.00 32.23 31.76 3kxx h LYS 502 CO 0.69 0.10 -0.08 -0.44 -1.08 0.00 0.00 179.45 178.64 3kxx h ASP 503 N 0.16 -0.20 -4.13 0.86 3.32 -1.93 -3.39 116.42 111.10 3kxx h ASP 503 Ca 0.12 -0.31 -0.70 0.00 0.02 0.00 0.00 57.03 56.16 3kxx h ASP 503 Cb 0.29 0.05 -0.35 0.00 0.22 0.00 0.00 39.33 39.54 3kxx h ASP 503 CO -0.02 0.26 -0.34 -1.59 -1.72 0.00 0.00 179.24 175.83 3kxx s LYS 504 N -4.16 2.63 0.00 3.56 -2.85 -1.08 -4.93 119.74 112.90 3kxx s LYS 504 Ca -0.14 -2.60 0.18 0.00 -1.00 0.00 0.00 55.97 52.41 3kxx s LYS 504 Cb 0.01 -3.75 0.90 0.00 -2.06 0.00 0.00 37.83 32.94 3kxx s LYS 504 CO 0.56 -1.18 1.56 -2.30 0.10 0.00 0.00 175.35 174.09 3kxx n PRO 505 N 3.38 0.22 -0.63 1.78 -0.02 -1.22 -3.47 135.00 135.04 3kxx n PRO 505 Ca 0.09 0.12 0.09 0.00 -2.02 0.00 0.00 63.50 61.78 3kxx n PRO 505 Cb 0.38 -1.50 0.35 0.00 -0.02 0.00 0.00 33.50 32.71 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 -1.32 4.71 -4.39 2.55 3.02 -1.26 -3.80 115.26 114.78 3kxx n ASN 506 Ca 0.08 -2.49 -0.33 0.00 -0.03 0.00 0.00 54.58 51.81 3kxx n ASN 506 Cb 0.16 -0.58 -0.14 0.00 -0.61 0.00 0.00 39.78 38.60 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 -1.95 2.95 0.23 3.52 3.52 -1.23 -5.01 118.95 120.99 3kxx s ARG 507 Ca 0.49 -0.73 -0.12 0.00 -0.13 0.00 0.00 55.73 55.25 3kxx s ARG 507 Cb 0.33 -2.47 -0.08 0.00 -1.56 0.00 0.00 34.95 31.17 3kxx s ARG 507 CO 0.22 0.38 0.59 0.08 -0.81 0.00 0.00 175.30 175.76 3kxx s VAL 508 N -0.10 4.86 -0.15 7.11 1.01 -1.26 -3.26 120.40 128.62 3kxx s VAL 508 Ca -0.02 0.65 -0.03 0.00 0.00 0.00 0.00 61.98 62.57 3kxx s VAL 508 Cb -0.14 -3.64 0.05 0.00 0.00 0.00 0.00 36.38 32.65 3kxx s VAL 508 CO 0.04 -0.03 0.05 -0.89 0.00 0.00 0.00 175.10 174.27 3kxx s THR 509 N -1.78 0.20 0.10 3.92 2.01 -0.36 -4.94 115.64 114.79 3kxx s THR 509 Ca 0.47 -0.20 -0.31 0.00 0.31 0.00 0.00 61.69 61.96 3kxx s THR 509 Cb -0.12 -0.68 -0.10 0.00 0.01 0.00 0.00 72.50 71.61 3kxx s THR 509 CO 0.20 -0.12 1.79 -0.75 -0.69 0.00 0.00 174.62 175.05 3kxx s LYS 510 N 2.02 4.15 0.32 4.92 2.20 -1.26 -1.64 119.74 130.44 3kxx s LYS 510 Ca 0.02 2.53 0.04 0.00 -0.36 0.00 0.00 55.97 58.19 3kxx s LYS 510 Cb -0.15 -3.62 -0.04 0.00 -1.51 0.00 0.00 37.83 32.51 3kxx s LYS 510 CO -0.07 -0.82 0.17 0.14 -0.36 0.00 0.00 175.35 174.40 3kxx s VAL 511 N 2.80 0.33 -0.22 4.02 -7.23 0.53 -4.66 120.40 115.97 3kxx s VAL 511 Ca 0.79 -2.00 0.01 0.00 -1.81 0.00 0.00 61.98 58.97 3kxx s VAL 511 Cb -0.44 -2.50 0.03 0.00 0.56 0.00 0.00 36.38 34.03 3kxx s VAL 511 CO 0.35 0.00 -0.14 0.00 -0.31 0.00 0.00 175.10 175.00 3kxx s ALA 512 N -3.56 2.49 -0.25 1.32 0.00 -0.72 -0.73 121.76 120.31 3kxx s ALA 512 Ca 0.35 -1.44 -0.17 0.00 0.00 0.00 0.00 51.96 50.70 3kxx s ALA 512 Cb 0.05 -1.42 -0.03 0.00 0.00 0.00 0.00 23.12 21.71 3kxx s ALA 512 CO 0.18 -0.71 0.46 0.08 0.00 0.00 0.00 175.76 175.76 3kxx s VAL 513 N 1.24 5.12 -0.24 0.00 1.01 0.08 -0.80 120.40 126.82 3kxx s VAL 513 Ca -0.00 0.78 -0.10 0.00 0.00 0.00 0.00 61.98 62.65 3kxx s VAL 513 Cb -0.16 -3.78 -0.05 0.00 0.00 0.00 0.00 36.38 32.39 3kxx s VAL 513 CO -0.09 0.14 0.14 -0.75 0.00 0.00 0.00 175.10 174.55 3kxx s LYS 514 N 1.99 4.03 0.00 2.72 2.20 -0.18 -1.13 119.74 129.37 3kxx s LYS 514 Ca 0.19 -0.29 0.00 0.00 -0.36 0.00 0.00 55.97 55.51 3kxx s LYS 514 Cb -0.15 -3.50 0.00 0.00 -1.51 0.00 0.00 37.83 32.67 3kxx s LYS 514 CO 0.09 0.06 0.00 0.00 -0.36 0.00 0.00 175.35 175.14 3kxx n MET 515 N 4.26 0.15 -4.23 4.03 0.00 0.57 -1.51 117.12 120.40 3kxx n MET 515 Ca -0.15 0.00 -0.26 0.00 0.00 0.00 0.00 57.70 57.29 3kxx n MET 515 Cb 0.52 0.00 -0.07 0.00 0.00 0.00 0.00 33.22 33.67 3kxx n MET 515 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 175.97 175.46 3kxx s LEU 516 N 0.00 2.96 0.46 3.17 1.43 -1.26 -0.94 118.68 124.50 3kxx s LEU 516 Ca 0.00 -1.20 0.08 0.00 -1.03 0.00 0.00 54.13 51.99 3kxx s LEU 516 Cb 0.00 -1.27 0.02 0.00 0.03 0.00 0.00 46.19 44.98 3kxx s LEU 516 CO 0.00 -0.62 0.58 -0.54 0.23 0.00 0.00 176.35 175.99 3kxx s LYS 517 N -3.92 2.61 0.55 1.70 1.02 -1.26 -4.63 119.74 115.82 3kxx s LYS 517 Ca 0.36 -1.44 0.35 0.00 0.02 0.00 0.00 55.97 55.25 3kxx s LYS 517 Cb 0.04 -2.62 1.49 0.00 -0.52 0.00 0.00 37.83 36.22 3kxx s LYS 517 CO 0.20 -0.42 2.02 0.66 -0.92 0.00 0.00 175.35 176.89 3kxx h SER 518 N 0.61 0.00 -0.56 2.83 4.64 -2.01 -1.82 113.55 117.23 3kxx h SER 518 Ca -0.38 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.94 3kxx h SER 518 Cb 1.28 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.37 3kxx h SER 518 CO 0.47 0.00 0.00 -0.90 -0.87 0.00 0.00 176.83 175.53 3kxx n ASP 519 N -3.04 5.50 -4.57 4.97 5.68 -1.26 -5.00 116.55 118.83 3kxx n ASP 519 Ca 0.00 -2.86 -0.33 0.00 -0.50 0.00 0.00 54.79 51.10 3kxx n ASP 519 Cb 0.27 -0.67 0.13 0.00 -1.14 0.00 0.00 41.12 39.70 3kxx n ASP 519 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 3kxx n ALA 520 N 0.64 -1.17 -2.42 2.12 0.00 -0.69 -5.03 120.51 113.96 3kxx n ALA 520 Ca 0.27 -0.45 -0.27 0.00 0.00 0.00 0.00 53.44 52.98 3kxx n ALA 520 Cb 1.14 -2.05 -0.12 0.00 0.00 0.00 0.00 19.45 18.42 3kxx n ALA 520 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 177.50 177.42 3kxx s THR 521 N -2.29 2.27 0.32 0.00 -1.32 -1.26 -5.02 115.64 108.34 3kxx s THR 521 Ca 0.66 -1.91 0.08 0.00 -1.21 0.00 0.00 61.69 59.30 3kxx s THR 521 Cb -0.26 -2.04 0.37 0.00 -1.51 0.00 0.00 72.50 69.05 3kxx s THR 521 CO 0.58 -0.05 1.60 -0.33 -2.21 0.00 0.00 174.62 174.21 3kxx h GLU 522 N 3.47 0.07 -0.74 7.08 5.08 -2.01 0.25 114.58 127.79 3kxx h GLU 522 Ca -0.48 -0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 57.85 3kxx h GLU 522 Cb 1.19 -0.02 -0.03 0.00 0.50 0.00 0.00 28.75 30.39 3kxx h GLU 522 CO 0.45 0.05 0.35 -0.22 -1.00 0.00 0.00 179.01 178.63 3kxx h LYS 523 N 0.07 1.07 -0.55 2.33 1.63 -1.99 -2.55 116.57 116.57 3kxx h LYS 523 Ca 0.66 -0.16 0.02 0.00 -0.85 0.00 0.00 60.65 60.33 3kxx h LYS 523 Cb 1.51 -0.19 -0.03 0.00 -0.60 0.00 0.00 32.23 32.91 3kxx h LYS 523 CO -0.80 0.84 0.34 -0.44 -3.45 0.00 0.00 179.45 175.93 3kxx h ASP 524 N 1.04 0.56 -0.73 4.20 3.32 -0.91 0.63 116.42 124.53 3kxx h ASP 524 Ca 0.25 -0.00 -0.06 0.00 0.02 0.00 0.00 57.03 57.24 3kxx h ASP 524 Cb 0.12 -0.12 -0.03 0.00 0.22 0.00 0.00 39.33 39.52 3kxx h ASP 524 CO -0.03 0.39 0.21 0.25 -1.72 0.00 0.00 179.24 178.34 3kxx h LEU 525 N 0.68 1.07 -0.48 1.55 5.85 -1.35 0.90 115.31 123.53 3kxx h LEU 525 Ca 0.22 -0.22 -0.10 0.00 0.84 0.00 0.00 57.88 58.63 3kxx h LEU 525 Cb 0.00 -0.28 -0.02 0.00 0.37 0.00 0.00 40.66 40.73 3kxx h LEU 525 CO -0.09 1.01 -0.07 0.77 -0.34 0.00 0.00 178.44 179.72 3kxx h SER 526 N 1.09 0.90 -0.16 1.25 4.64 -1.06 -0.24 113.55 119.97 3kxx h SER 526 Ca 0.23 -0.34 -0.03 0.00 -0.47 0.00 0.00 61.79 61.18 3kxx h SER 526 Cb 0.33 -0.24 -0.01 0.00 -0.31 0.00 0.00 62.40 62.16 3kxx h SER 526 CO -0.00 1.03 0.02 0.44 -0.87 0.00 0.00 176.83 177.44 3kxx h ASP 527 N 0.75 0.35 -0.06 4.97 5.19 -0.47 0.96 116.42 128.11 3kxx h ASP 527 Ca 0.13 -0.05 -0.23 0.00 -0.62 0.00 0.00 57.03 56.26 3kxx h ASP 527 Cb 0.61 -0.09 0.01 0.00 0.18 0.00 0.00 39.33 40.04 3kxx h ASP 527 CO 0.04 0.40 -0.84 0.25 -3.12 0.00 0.00 179.24 175.97 3kxx h LEU 528 N 0.38 0.89 -0.14 1.55 5.85 -0.44 -2.51 115.31 120.89 3kxx h LEU 528 Ca 0.09 -0.61 -0.14 0.00 0.84 0.00 0.00 57.88 58.06 3kxx h LEU 528 Cb 0.22 -0.26 0.00 0.00 0.37 0.00 0.00 40.66 40.99 3kxx h LEU 528 CO 0.00 1.41 -0.44 0.40 -0.34 0.00 0.00 178.44 179.47 3kxx h ILE 529 N 0.48 1.35 -0.48 4.05 2.04 -0.35 -2.69 117.51 121.91 3kxx h ILE 529 Ca -0.07 -1.73 0.11 0.00 1.00 0.00 0.00 64.86 64.17 3kxx h ILE 529 Cb 1.47 2.06 -0.02 0.00 -0.74 0.00 0.00 36.82 39.59 3kxx h ILE 529 CO 0.17 0.52 0.33 -1.28 0.00 0.00 0.00 178.15 177.89 3kxx h SER 530 N 0.17 0.16 0.01 1.72 0.87 0.90 -0.88 113.55 116.50 3kxx h SER 530 Ca -0.02 0.00 -0.00 0.00 -1.23 0.00 0.00 61.79 60.55 3kxx h SER 530 Cb 1.07 -0.03 0.00 0.00 -0.44 0.00 0.00 62.40 63.00 3kxx h SER 530 CO 0.09 0.10 -0.00 -0.08 -0.53 0.00 0.00 176.83 176.41 3kxx h GLU 531 N 0.18 -0.01 -0.65 2.24 4.81 -1.34 -1.60 114.58 118.20 3kxx h GLU 531 Ca 0.22 0.00 0.09 0.00 -0.13 0.00 0.00 59.36 59.54 3kxx h GLU 531 Cb 0.65 0.00 -0.07 0.00 0.63 0.00 0.00 28.75 29.97 3kxx h GLU 531 CO -0.04 0.70 0.29 1.98 -0.73 0.00 0.00 179.01 181.22 3kxx h MET 532 N -0.74 0.50 -0.29 1.92 4.05 -1.05 -0.92 114.93 118.40 3kxx h MET 532 Ca -0.00 -0.03 -0.06 0.00 -0.28 0.00 0.00 59.70 59.32 3kxx h MET 532 Cb 0.72 -0.11 -0.01 0.00 -0.80 0.00 0.00 31.60 31.40 3kxx h MET 532 CO 0.00 0.33 -0.07 0.93 0.23 0.00 0.00 176.91 178.33 3kxx h GLU 533 N 0.51 0.56 -0.44 0.39 4.39 -1.26 -2.99 114.58 115.75 3kxx h GLU 533 Ca 0.32 -0.22 0.03 0.00 0.34 0.00 0.00 59.36 59.83 3kxx h GLU 533 Cb 0.34 -0.03 -0.03 0.00 -0.10 0.00 0.00 28.75 28.93 3kxx h GLU 533 CO -0.27 0.76 0.24 1.98 -1.16 0.00 0.00 179.01 180.56 3kxx h MET 534 N 0.32 0.47 -0.43 2.33 4.05 -0.73 -2.51 114.93 118.44 3kxx h MET 534 Ca 0.07 -0.03 -0.02 0.00 -0.28 0.00 0.00 59.70 59.44 3kxx h MET 534 Cb 0.55 -0.11 -0.02 0.00 -0.80 0.00 0.00 31.60 31.23 3kxx h MET 534 CO 0.03 0.31 0.17 0.52 0.23 0.00 0.00 176.91 178.17 3kxx h MET 535 N 0.49 0.61 0.00 0.39 2.86 -1.20 -1.22 114.93 116.85 3kxx h MET 535 Ca 0.18 -0.08 0.00 0.00 -2.06 0.00 0.00 59.70 57.75 3kxx h MET 535 Cb 0.06 -0.11 0.00 0.00 0.06 0.00 0.00 31.60 31.60 3kxx h MET 535 CO -0.11 0.50 0.00 1.63 1.06 0.00 0.00 176.91 179.99 3kxx n LYS 536 N -4.37 0.09 -0.12 1.72 5.02 -0.95 -2.79 118.16 116.76 3kxx n LYS 536 Ca 0.03 0.41 -0.23 0.00 -2.02 0.00 0.00 58.31 56.51 3kxx n LYS 536 Cb 0.15 -1.70 -0.10 0.00 -0.02 0.00 0.00 35.03 33.36 3kxx n LYS 536 CO 0.00 0.00 0.00 -0.12 -0.52 0.00 0.00 177.40 176.76 3kxx n MET 537 N -1.88 0.56 -0.35 1.97 1.56 -0.56 -4.48 117.12 113.94 3kxx n MET 537 Ca 0.02 0.20 0.17 0.00 -0.27 0.00 0.00 57.70 57.81 3kxx n MET 537 Cb 0.14 -1.43 0.37 0.00 2.15 0.00 0.00 33.22 34.46 3kxx n MET 537 CO 0.00 0.00 0.00 0.82 -0.73 0.00 0.00 175.97 176.06 3kxx h ILE 538 N -0.54 0.57 0.00 1.12 2.04 -1.17 -3.47 117.51 116.05 3kxx h ILE 538 Ca -0.59 -0.21 0.00 0.00 1.00 0.00 0.00 64.86 65.05 3kxx h ILE 538 Cb 1.66 -0.10 0.00 0.00 -0.74 0.00 0.00 36.82 37.64 3kxx h ILE 538 CO -0.27 0.11 0.00 0.61 0.00 0.00 0.00 178.15 178.61 3kxx n GLY 539 N -1.31 0.45 3.40 5.37 0.00 -1.12 -4.97 105.19 107.01 3kxx n GLY 539 Ca 0.26 -1.69 -0.27 0.00 0.00 0.00 0.00 46.02 44.32 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 1.46 -0.29 1.61 -0.14 -1.26 -4.80 119.74 116.31 3kxx s LYS 540 Ca 0.00 -1.46 -0.20 0.00 -1.36 0.00 0.00 55.97 52.94 3kxx s LYS 540 Cb 0.00 -1.80 0.17 0.00 -1.68 0.00 0.00 37.83 34.52 3kxx s LYS 540 CO 0.00 0.40 1.19 -1.58 -0.76 0.00 0.00 175.35 174.60 3kxx s HIS 541 N -1.54 -0.27 0.62 3.18 2.46 -1.26 -5.03 115.29 113.44 3kxx s HIS 541 Ca 0.18 0.60 0.32 0.00 0.47 0.00 0.00 55.06 56.63 3kxx s HIS 541 Cb -0.08 0.31 1.81 0.00 -0.13 0.00 0.00 32.58 34.48 3kxx s HIS 541 CO 0.08 -0.13 2.13 -0.22 -2.47 0.00 0.00 174.74 174.13 3kxx h LYS 542 N 4.61 0.00 -0.72 2.88 3.64 -2.00 -1.25 116.57 123.72 3kxx h LYS 542 Ca -0.27 0.00 -0.32 0.00 -1.27 0.00 0.00 60.65 58.79 3kxx h LYS 542 Cb 1.18 0.00 -0.19 0.00 -0.41 0.00 0.00 32.23 32.81 3kxx h LYS 542 CO 0.18 0.00 0.33 0.09 -2.27 0.00 0.00 179.45 177.78 3kxx n ASN 543 N -3.51 3.75 -3.75 4.20 4.13 -1.26 -4.77 115.26 114.05 3kxx n ASN 543 Ca -0.00 -3.51 -0.12 0.00 1.68 0.00 0.00 54.58 52.63 3kxx n ASN 543 Cb 0.28 -0.75 -0.12 0.00 -1.54 0.00 0.00 39.78 37.65 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 -3.18 -0.02 -0.14 2.41 1.01 -0.47 -2.56 121.20 118.26 3kxx s ILE 544 Ca 0.53 0.07 -0.29 0.00 0.00 0.00 0.00 60.65 60.95 3kxx s ILE 544 Cb 0.44 -0.41 -0.05 0.00 0.01 0.00 0.00 42.46 42.46 3kxx s ILE 544 CO 0.09 0.03 1.83 -0.63 0.00 0.00 0.00 174.94 176.26 3kxx s ILE 545 N 0.72 3.38 0.17 2.92 1.01 -0.87 -4.56 121.20 123.97 3kxx s ILE 545 Ca -0.05 0.43 -0.16 0.00 0.00 0.00 0.00 60.65 60.87 3kxx s ILE 545 Cb -0.06 -3.37 -0.07 0.00 0.01 0.00 0.00 42.46 38.97 3kxx s ILE 545 CO -0.05 -0.14 0.60 0.20 0.00 0.00 0.00 174.94 175.56 3kxx s ASN 546 N 5.02 6.89 0.10 3.58 0.02 -1.26 -4.84 114.94 124.44 3kxx s ASN 546 Ca 0.82 1.17 -0.30 0.00 -1.02 0.00 0.00 52.86 53.53 3kxx s ASN 546 Cb -0.32 -2.32 -0.06 0.00 0.02 0.00 0.00 41.25 38.57 3kxx s ASN 546 CO 0.33 0.08 1.09 -0.22 0.02 0.00 0.00 177.10 178.41 3kxx s LEU 547 N -1.97 4.43 -0.02 0.60 2.96 -1.26 -2.24 118.68 121.18 3kxx s LEU 547 Ca 0.39 1.95 0.15 0.00 -0.22 0.00 0.00 54.13 56.40 3kxx s LEU 547 Cb -0.15 -3.59 -0.23 0.00 0.50 0.00 0.00 46.19 42.72 3kxx s LEU 547 CO 0.20 -0.29 0.36 0.18 -1.32 0.00 0.00 176.35 175.47 3kxx n LEU 548 N 3.23 0.07 0.00 -0.68 4.77 -0.71 -4.97 117.00 118.71 3kxx n LEU 548 Ca 0.05 -0.05 0.00 0.00 -0.03 0.00 0.00 56.01 55.98 3kxx n LEU 548 Cb 0.47 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.56 3kxx n LEU 548 CO 0.54 0.02 0.00 0.61 -1.33 0.00 0.00 177.39 177.22 3kxx n GLY 549 N 1.62 -0.56 3.61 -0.72 0.00 -1.14 -5.03 105.19 102.97 3kxx n GLY 549 Ca -0.02 -1.24 -0.12 0.00 0.00 0.00 0.00 46.02 44.64 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 -1.89 -0.32 4.61 0.00 -0.91 -0.91 121.76 120.34 3kxx s ALA 550 Ca 0.00 1.77 -0.11 0.00 0.00 0.00 0.00 51.96 53.62 3kxx s ALA 550 Cb 0.00 -1.01 -0.02 0.00 0.00 0.00 0.00 23.12 22.09 3kxx s ALA 550 CO 0.00 -0.30 0.19 0.00 0.00 0.00 0.00 175.76 175.65 3kxx n THR 552 N 5.04 0.17 -4.63 0.00 -2.24 -1.26 -1.22 114.28 110.13 3kxx n THR 552 Ca -0.13 -0.44 -0.33 0.00 -2.27 0.00 0.00 64.05 60.87 3kxx n THR 552 Cb 0.50 1.14 -0.13 0.00 -2.10 0.00 0.00 70.33 69.73 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 -0.17 3.35 -1.18 -0.78 -1.52 -1.26 -4.76 119.66 113.33 3kxx s GLN 553 Ca 0.00 -0.61 -0.31 0.00 -1.95 0.00 0.00 55.36 52.49 3kxx s GLN 553 Cb 0.00 -2.71 0.03 0.00 -0.22 0.00 0.00 33.01 30.11 3kxx s GLN 553 CO 0.00 0.31 0.71 -0.25 -0.25 0.00 0.00 175.29 175.81 3kxx n ASP 554 N 3.28 -4.45 0.00 5.90 8.00 -1.26 -4.91 116.55 123.11 3kxx n ASP 554 Ca -0.18 -1.23 0.00 0.00 0.71 0.00 0.00 54.79 54.09 3kxx n ASP 554 Cb 0.53 -2.05 0.00 0.00 -0.02 0.00 0.00 41.12 39.58 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 -1.99 0.60 3.76 0.44 0.00 -1.26 -5.13 105.19 101.61 3kxx n GLY 555 Ca -0.11 -1.08 -0.41 0.00 0.00 0.00 0.00 46.02 44.41 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 -2.00 4.14 0.03 1.61 0.04 -1.26 -4.89 135.00 132.68 3kxx s PRO 556 Ca 0.00 2.53 -0.30 0.00 0.04 0.00 0.00 61.00 63.27 3kxx s PRO 556 Cb 0.00 -3.02 -0.08 0.00 0.04 0.00 0.00 34.50 31.44 3kxx s PRO 556 CO 0.00 -0.56 1.74 -1.17 0.04 0.00 0.00 177.00 177.05 3kxx s LEU 557 N -1.01 4.37 -0.16 -3.56 2.96 -1.26 -4.81 118.68 115.20 3kxx s LEU 557 Ca 0.59 2.49 -0.00 0.00 -0.22 0.00 0.00 54.13 56.99 3kxx s LEU 557 Cb -0.46 -3.55 -0.00 0.00 0.50 0.00 0.00 46.19 42.68 3kxx s LEU 557 CO 0.52 -0.95 -0.14 -0.31 -1.32 0.00 0.00 176.35 174.15 3kxx s TYR 558 N 3.45 2.81 -0.52 5.38 2.02 -0.36 -4.53 117.35 125.59 3kxx s TYR 558 Ca 0.78 -1.07 -0.03 0.00 -0.37 0.00 0.00 57.07 56.38 3kxx s TYR 558 Cb -0.39 -1.92 0.14 0.00 -0.40 0.00 0.00 41.96 39.39 3kxx s TYR 558 CO 0.34 -0.50 0.32 0.08 -1.57 0.00 0.00 175.55 174.22 3kxx s VAL 559 N 0.93 3.48 -0.08 0.71 1.01 -0.57 -0.99 120.40 124.90 3kxx s VAL 559 Ca -0.03 -2.55 -0.30 0.00 0.00 0.00 0.00 61.98 59.11 3kxx s VAL 559 Cb -0.15 -3.33 -0.03 0.00 0.00 0.00 0.00 36.38 32.88 3kxx s VAL 559 CO -0.02 -0.79 1.21 -0.63 0.00 0.00 0.00 175.10 174.88 3kxx s ILE 560 N 0.50 4.26 0.40 2.22 1.01 -0.09 -1.01 121.20 128.49 3kxx s ILE 560 Ca 0.13 1.57 0.05 0.00 0.00 0.00 0.00 60.65 62.40 3kxx s ILE 560 Cb -0.22 -4.01 -0.02 0.00 0.01 0.00 0.00 42.46 38.22 3kxx s ILE 560 CO -0.04 -0.03 0.19 1.33 0.00 0.00 0.00 174.94 176.39 3kxx n VAL 561 N 4.78 0.00 -1.69 2.92 0.24 0.02 -1.74 118.33 122.86 3kxx n VAL 561 Ca 0.12 -2.46 -0.34 0.00 -2.04 0.00 0.00 64.34 59.62 3kxx n VAL 561 Cb 0.46 0.97 0.06 0.00 -1.47 0.00 0.00 33.84 33.86 3kxx n VAL 561 CO 0.00 0.00 0.00 -0.70 -2.14 0.00 0.00 176.83 173.99 3kxx s GLU 562 N -3.55 2.60 -0.16 7.34 2.12 -0.95 -1.76 118.70 124.34 3kxx s GLU 562 Ca 0.26 1.57 -0.08 0.00 0.36 0.00 0.00 54.97 57.09 3kxx s GLU 562 Cb 0.01 -1.91 -0.04 0.00 0.26 0.00 0.00 34.13 32.45 3kxx s GLU 562 CO 0.19 -1.44 0.11 -0.47 -0.54 0.00 0.00 175.26 173.11 3kxx s TYR 563 N -2.12 3.43 -0.49 5.30 5.04 -1.26 -4.43 117.35 122.83 3kxx s TYR 563 Ca 0.71 0.35 0.03 0.00 -2.44 0.00 0.00 57.07 55.72 3kxx s TYR 563 Cb -0.25 -2.04 0.13 0.00 0.35 0.00 0.00 41.96 40.15 3kxx s TYR 563 CO 0.41 0.44 0.24 0.00 -1.34 0.00 0.00 175.55 175.31 3kxx s ALA 564 N -0.24 2.96 -1.16 3.97 0.00 -1.26 -4.78 121.76 121.25 3kxx s ALA 564 Ca 0.10 -3.04 0.02 0.00 0.00 0.00 0.00 51.96 49.04 3kxx s ALA 564 Cb -0.12 -2.07 0.10 0.00 0.00 0.00 0.00 23.12 21.03 3kxx s ALA 564 CO 0.01 -2.02 1.00 -1.13 0.00 0.00 0.00 175.76 173.62 3kxx n SER 565 N 3.29 0.00 -0.04 0.00 3.41 -1.25 -1.95 113.62 117.09 3kxx n SER 565 Ca 0.06 0.41 -0.05 0.00 -0.26 0.00 0.00 58.87 59.03 3kxx n SER 565 Cb 0.33 -0.42 -0.14 0.00 -0.26 0.00 0.00 64.21 63.73 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 -1.42 0.65 0.00 4.33 4.76 -0.78 -4.93 118.16 120.78 3kxx n LYS 566 Ca 0.01 0.11 0.00 0.00 -2.87 0.00 0.00 58.31 55.56 3kxx n LYS 566 Cb 0.02 -1.67 0.00 0.00 -1.84 0.00 0.00 35.03 31.54 3kxx n LYS 566 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 3kxx n GLY 567 N 1.55 -1.79 3.66 0.72 0.00 -0.82 -4.67 105.19 103.83 3kxx n GLY 567 Ca -0.20 -1.88 -0.29 0.00 0.00 0.00 0.00 46.02 43.66 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 2.36 0.16 1.61 2.20 -1.26 0.79 114.94 116.80 3kxx s ASN 568 Ca 0.00 1.14 -0.03 0.00 -0.94 0.00 0.00 52.86 53.03 3kxx s ASN 568 Cb 0.00 -1.79 0.00 0.00 -2.00 0.00 0.00 41.25 37.46 3kxx s ASN 568 CO 0.00 -3.29 1.39 0.25 -2.94 0.00 0.00 177.10 172.51 3kxx h LEU 569 N -2.00 0.55 -0.59 3.54 5.85 0.22 -2.80 115.31 120.08 3kxx h LEU 569 Ca -0.55 -0.38 -0.05 0.00 0.84 0.00 0.00 57.88 57.74 3kxx h LEU 569 Cb 1.33 -0.16 -0.02 0.00 0.37 0.00 0.00 40.66 42.18 3kxx h LEU 569 CO 0.57 1.13 0.17 -0.09 -0.34 0.00 0.00 178.44 179.88 3kxx h ARG 570 N 0.30 0.92 0.00 1.25 2.43 -1.70 -2.39 114.38 115.19 3kxx h ARG 570 Ca -0.04 -0.20 -0.06 0.00 -0.81 0.00 0.00 59.98 58.86 3kxx h ARG 570 Cb 1.37 -0.13 -0.01 0.00 -0.42 0.00 0.00 29.97 30.78 3kxx h ARG 570 CO 0.14 0.83 -0.28 0.93 -1.51 0.00 0.00 179.97 180.08 3kxx h GLU 571 N 0.83 0.00 -0.28 0.20 5.08 -1.87 -3.05 114.58 115.49 3kxx h GLU 571 Ca 0.19 0.00 -0.17 0.00 -1.00 0.00 0.00 59.36 58.38 3kxx h GLU 571 Cb 0.30 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.55 3kxx h GLU 571 CO -0.00 0.28 -0.49 -0.92 -1.00 0.00 0.00 179.01 176.87 3kxx h TYR 572 N 0.00 0.96 0.07 4.33 3.20 -1.25 -3.28 116.97 121.00 3kxx h TYR 572 Ca -0.00 -0.32 -0.28 0.00 3.14 0.00 0.00 58.73 61.27 3kxx h TYR 572 Cb 1.14 -0.19 0.02 0.00 1.54 0.00 0.00 36.73 39.25 3kxx h TYR 572 CO 0.00 1.11 -1.14 -0.07 -1.64 0.00 0.00 178.16 176.42 3kxx h LEU 573 N 0.61 0.78 -0.37 2.82 3.38 -1.49 -3.20 115.31 117.84 3kxx h LEU 573 Ca 0.03 -0.69 0.00 0.00 0.09 0.00 0.00 57.88 57.31 3kxx h LEU 573 Cb 1.07 -0.24 0.00 0.00 0.09 0.00 0.00 40.66 41.58 3kxx h LEU 573 CO 0.11 1.50 0.00 0.00 0.09 0.00 0.00 178.44 180.13 3kxx n GLN 574 N -3.78 0.38 0.00 1.13 6.02 -1.15 -4.94 117.38 115.04 3kxx n GLN 574 Ca -0.11 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.88 3kxx n GLN 574 Cb 0.94 -1.07 0.00 0.00 1.02 0.00 0.00 30.24 31.13 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 -0.20 0.83 0.00 -1.58 0.00 -1.21 -5.07 120.51 113.27 3kxx n ALA 575 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3kxx n ALA 575 Cb 0.04 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.49 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 -0.60 0.00 0.00 0.00 4.77 -1.26 -5.13 117.00 114.77 3kxx n LEU 595 Ca 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.98 3kxx n LEU 595 Cb 0.00 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.09 3kxx n LEU 595 CO 0.00 0.00 0.00 -1.54 -1.33 0.00 0.00 177.39 174.52 3kxx n SER 596 N 0.00 0.00 0.02 -1.43 3.41 -1.26 -5.00 113.62 109.36 3kxx n SER 596 Ca 0.00 -0.63 0.11 0.00 -0.26 0.00 0.00 58.87 58.09 3kxx n SER 596 Cb 0.00 0.00 0.02 0.00 -0.26 0.00 0.00 64.21 63.97 3kxx n SER 596 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 3kxx n SER 597 N -1.89 0.63 -0.03 4.04 7.64 -1.26 -4.18 113.62 118.57 3kxx n SER 597 Ca 0.00 -0.31 -0.15 0.00 1.01 0.00 0.00 58.87 59.41 3kxx n SER 597 Cb 0.00 0.81 -0.09 0.00 -1.01 0.00 0.00 64.21 63.92 3kxx n SER 597 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 3kxx h LYS 598 N 0.00 0.38 -0.59 1.43 1.63 -1.94 -3.15 116.57 114.33 3kxx h LYS 598 Ca 0.00 -0.30 -0.01 0.00 -0.85 0.00 0.00 60.65 59.48 3kxx h LYS 598 Cb 0.68 0.06 -0.03 0.00 -0.60 0.00 0.00 32.23 32.34 3kxx h LYS 598 CO 0.00 0.94 0.31 0.38 -3.45 0.00 0.00 179.45 177.62 3kxx h ASP 599 N -0.08 0.73 -0.77 4.20 3.04 -1.97 0.30 116.42 121.87 3kxx h ASP 599 Ca -0.02 -0.06 0.04 0.00 -3.24 0.00 0.00 57.03 53.75 3kxx h ASP 599 Cb 0.99 -0.19 -0.05 0.00 -1.04 0.00 0.00 39.33 39.04 3kxx h ASP 599 CO 0.07 0.60 0.47 -0.07 -2.04 0.00 0.00 179.24 178.28 3kxx h LEU 600 N 0.82 0.76 -0.25 0.15 3.38 -1.72 0.89 115.31 119.34 3kxx h LEU 600 Ca 0.21 0.01 -0.10 0.00 0.09 0.00 0.00 57.88 58.08 3kxx h LEU 600 Cb 0.05 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.63 3kxx h LEU 600 CO -0.03 0.51 -0.49 0.58 0.09 0.00 0.00 178.44 179.10 3kxx h VAL 601 N 0.90 0.90 -0.14 1.22 2.07 -1.33 -3.06 116.25 116.81 3kxx h VAL 601 Ca 0.32 -2.10 -0.20 0.00 0.82 0.00 0.00 66.70 65.55 3kxx h VAL 601 Cb 0.08 2.32 0.00 0.00 -1.52 0.00 0.00 31.29 32.17 3kxx h VAL 601 CO -0.14 0.48 -0.72 -1.28 0.02 0.00 0.00 177.57 175.94 3kxx h SER 602 N 0.00 0.75 0.19 0.57 0.87 0.15 -2.65 113.55 113.43 3kxx h SER 602 Ca -0.00 -0.47 -0.01 0.00 -1.23 0.00 0.00 61.79 60.08 3kxx h SER 602 Cb 1.28 -0.22 0.00 0.00 -0.44 0.00 0.00 62.40 63.02 3kxx h SER 602 CO 0.06 1.24 -0.10 0.00 -0.53 0.00 0.00 176.83 177.51 3kxx h ALA 604 N 0.55 1.15 -0.24 0.00 0.00 -1.55 0.18 119.26 119.34 3kxx h ALA 604 Ca -0.02 0.09 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 3kxx h ALA 604 Cb 0.21 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 3kxx h ALA 604 CO 0.04 -0.11 0.11 -0.92 0.00 0.00 0.00 179.25 178.36 3kxx h TYR 605 N 0.57 0.36 -0.67 0.00 3.20 -1.01 0.28 116.97 119.69 3kxx h TYR 605 Ca 0.42 -0.02 -0.01 0.00 3.14 0.00 0.00 58.73 62.26 3kxx h TYR 605 Cb 0.58 -0.11 -0.03 0.00 1.54 0.00 0.00 36.73 38.71 3kxx h TYR 605 CO -0.12 0.36 0.38 1.96 -1.64 0.00 0.00 178.16 179.10 3kxx h GLN 606 N 0.25 0.93 -0.02 1.82 4.20 0.40 0.68 115.11 123.37 3kxx h GLN 606 Ca 0.08 -0.10 -0.11 0.00 0.06 0.00 0.00 58.65 58.58 3kxx h GLN 606 Cb 0.14 -0.19 -0.01 0.00 0.30 0.00 0.00 27.48 27.72 3kxx h GLN 606 CO -0.01 0.69 -0.51 0.28 -0.67 0.00 0.00 178.83 178.61 3kxx h VAL 607 N 0.92 1.37 -0.04 -0.54 2.07 -0.50 -2.07 116.25 117.46 3kxx h VAL 607 Ca 0.24 -1.77 -0.13 0.00 0.82 0.00 0.00 66.70 65.86 3kxx h VAL 607 Cb 0.02 1.93 0.01 0.00 -1.52 0.00 0.00 31.29 31.73 3kxx h VAL 607 CO -0.04 0.51 -0.47 0.00 0.02 0.00 0.00 177.57 177.59 3kxx h ALA 608 N 1.44 0.11 -0.41 1.67 0.00 0.36 -1.98 119.26 120.44 3kxx h ALA 608 Ca -0.00 -0.51 -0.01 0.00 0.00 0.00 0.00 54.91 54.39 3kxx h ALA 608 Cb 0.92 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.71 3kxx h ALA 608 CO 0.07 0.28 0.22 -0.09 0.00 0.00 0.00 179.25 179.74 3kxx h ARG 609 N -0.12 0.56 -0.14 0.00 2.43 0.42 -0.96 114.38 116.57 3kxx h ARG 609 Ca -0.05 -0.05 -0.10 0.00 -0.81 0.00 0.00 59.98 58.97 3kxx h ARG 609 Cb 1.16 -0.12 0.00 0.00 -0.42 0.00 0.00 29.97 30.59 3kxx h ARG 609 CO 0.09 0.42 -0.31 0.78 -1.51 0.00 0.00 179.97 179.44 3kxx h GLY 610 N 0.65 0.51 1.85 2.80 0.00 -1.35 -3.13 103.07 104.40 3kxx h GLY 610 Ca 0.15 -0.61 -0.04 0.00 0.00 0.00 0.00 47.33 46.83 3kxx h GLY 610 CO -0.02 0.55 -0.10 -0.33 0.00 0.00 0.00 176.54 176.64 3kxx h MET 611 N 0.07 0.19 0.00 4.80 2.86 -0.95 -1.61 114.93 120.28 3kxx h MET 611 Ca 0.00 -0.03 -0.02 0.00 -2.06 0.00 0.00 59.70 57.59 3kxx h MET 611 Cb 0.91 -0.03 -0.00 0.00 0.06 0.00 0.00 31.60 32.54 3kxx h MET 611 CO 0.07 0.29 -0.08 1.49 1.06 0.00 0.00 176.91 179.74 3kxx h GLU 612 N 0.18 0.00 -0.12 1.72 4.81 -1.13 -1.30 114.58 118.75 3kxx h GLU 612 Ca 0.04 0.00 -0.11 0.00 -0.13 0.00 0.00 59.36 59.16 3kxx h GLU 612 Cb 0.29 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.67 3kxx h GLU 612 CO 0.02 0.08 -0.37 -0.92 -0.73 0.00 0.00 179.01 177.09 3kxx h TYR 613 N 0.00 0.59 -0.71 0.92 3.20 -1.28 -2.96 116.97 116.74 3kxx h TYR 613 Ca -0.00 -0.24 -0.06 0.00 3.14 0.00 0.00 58.73 61.57 3kxx h TYR 613 Cb 0.15 -0.10 -0.03 0.00 1.54 0.00 0.00 36.73 38.29 3kxx h TYR 613 CO 0.00 0.98 0.20 -0.07 -1.64 0.00 0.00 178.16 177.63 3kxx h LEU 614 N 0.04 1.05 -0.12 2.82 4.07 -1.35 -1.63 115.31 120.19 3kxx h LEU 614 Ca -0.01 -0.22 0.04 0.00 0.08 0.00 0.00 57.88 57.77 3kxx h LEU 614 Cb 0.99 -0.28 -0.06 0.00 1.08 0.00 0.00 40.66 42.39 3kxx h LEU 614 CO 0.08 0.99 -0.38 0.00 -1.08 0.00 0.00 178.44 178.05 3kxx h ALA 615 N 1.10 -0.52 0.00 1.53 0.00 -1.25 0.17 119.26 120.29 3kxx h ALA 615 Ca 0.23 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 55.12 3kxx h ALA 615 Cb 0.33 0.72 -0.00 0.00 0.00 0.00 0.00 17.79 18.84 3kxx h ALA 615 CO -0.00 -0.88 -0.08 0.66 0.00 0.00 0.00 179.25 178.95 3kxx h SER 616 N -0.46 0.00 0.00 0.00 4.64 -1.35 -0.34 113.55 116.03 3kxx h SER 616 Ca 0.08 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.40 3kxx h SER 616 Cb 0.60 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.69 3kxx h SER 616 CO -0.38 0.08 0.00 0.29 -0.87 0.00 0.00 176.83 175.95 3kxx n LYS 617 N -4.29 0.94 -1.42 4.77 4.76 0.45 -4.87 118.16 118.50 3kxx n LYS 617 Ca -0.03 0.00 -0.11 0.00 -2.87 0.00 0.00 58.31 55.31 3kxx n LYS 617 Cb 0.16 -1.49 -0.04 0.00 -1.84 0.00 0.00 35.03 31.82 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 -0.99 -0.75 -4.13 1.97 4.76 -0.14 -4.94 118.16 113.94 3kxx n LYS 618 Ca 0.22 0.83 -0.36 0.00 -2.87 0.00 0.00 58.31 56.14 3kxx n LYS 618 Cb 0.10 -4.80 -0.08 0.00 -1.84 0.00 0.00 35.03 28.41 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 -0.69 3.14 -1.33 0.00 1.01 -0.83 -4.12 121.20 118.38 3kxx s ILE 620 Ca 0.12 -1.09 -0.13 0.00 0.00 0.00 0.00 60.65 59.54 3kxx s ILE 620 Cb -0.12 -2.68 0.11 0.00 0.01 0.00 0.00 42.46 39.78 3kxx s ILE 620 CO 0.02 0.06 1.90 1.57 0.00 0.00 0.00 174.94 178.50 3kxx n HIS 621 N 4.70 3.80 -0.14 3.97 -0.00 -1.26 -2.52 115.22 123.75 3kxx n HIS 621 Ca -0.15 -2.95 0.26 0.00 0.46 0.00 0.00 57.72 55.33 3kxx n HIS 621 Cb 0.46 -2.33 0.46 0.00 -0.12 0.00 0.00 29.99 28.46 3kxx n HIS 621 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 3kxx h ARG 622 N 6.40 0.00 -3.71 1.57 3.08 -1.95 -3.20 114.38 116.57 3kxx h ARG 622 Ca 0.45 0.00 -0.63 0.00 0.07 0.00 0.00 59.98 59.87 3kxx h ARG 622 Cb 0.72 0.00 -0.40 0.00 0.08 0.00 0.00 29.97 30.36 3kxx h ARG 622 CO 1.62 0.00 -0.69 0.34 -1.07 0.00 0.00 179.97 180.17 3kxx s ASP 623 N -3.65 4.29 -0.14 7.04 2.15 -1.26 -4.93 116.67 120.17 3kxx s ASP 623 Ca -0.03 -2.54 -0.01 0.00 0.43 0.00 0.00 52.55 50.41 3kxx s ASP 623 Cb 0.13 -1.44 -0.01 0.00 -0.30 0.00 0.00 42.92 41.30 3kxx s ASP 623 CO 0.45 -0.30 -0.12 -0.22 -0.17 0.00 0.00 175.17 174.81 3kxx s LEU 624 N 0.39 2.76 0.13 -1.34 2.96 -1.21 -4.92 118.68 117.44 3kxx s LEU 624 Ca 0.15 -0.32 -0.25 0.00 -0.22 0.00 0.00 54.13 53.48 3kxx s LEU 624 Cb -0.23 -1.63 0.08 0.00 0.50 0.00 0.00 46.19 44.91 3kxx s LEU 624 CO -0.05 0.16 1.04 0.00 -1.32 0.00 0.00 176.35 176.18 3kxx s ALA 625 N 0.41 -1.75 0.59 5.97 0.00 -1.26 -4.79 121.76 120.92 3kxx s ALA 625 Ca -0.10 0.10 0.29 0.00 0.00 0.00 0.00 51.96 52.26 3kxx s ALA 625 Cb -0.16 0.63 1.80 0.00 0.00 0.00 0.00 23.12 25.39 3kxx s ALA 625 CO 0.05 -1.05 2.24 0.00 0.00 0.00 0.00 175.76 177.00 3kxx h ALA 626 N 2.00 1.56 0.00 0.00 0.00 -1.93 -1.23 119.26 119.65 3kxx h ALA 626 Ca -0.26 -0.00 -0.13 0.00 0.00 0.00 0.00 54.91 54.52 3kxx h ALA 626 Cb 1.22 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.99 3kxx h ALA 626 CO 0.29 -0.02 -0.63 0.07 0.00 0.00 0.00 179.25 178.96 3kxx h ARG 627 N 0.00 0.00 -0.65 0.00 0.11 -1.95 -1.30 114.38 110.59 3kxx h ARG 627 Ca 0.01 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.09 3kxx h ARG 627 Cb 0.04 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.12 3kxx h ARG 627 CO -0.00 0.63 0.00 0.09 0.10 0.00 0.00 179.97 180.79 3kxx n ASN 628 N -3.32 4.38 -3.90 0.08 3.02 -0.47 -4.73 115.26 110.32 3kxx n ASN 628 Ca 0.01 -2.57 -0.30 0.00 -0.03 0.00 0.00 54.58 51.69 3kxx n ASN 628 Cb 0.76 -0.59 -0.15 0.00 -0.61 0.00 0.00 39.78 39.18 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 -2.12 1.52 0.65 2.41 1.01 -1.18 -1.22 120.40 121.46 3kxx s VAL 629 Ca 0.42 -1.54 -0.08 0.00 0.00 0.00 0.00 61.98 60.78 3kxx s VAL 629 Cb 0.30 -1.97 0.02 0.00 0.00 0.00 0.00 36.38 34.73 3kxx s VAL 629 CO 0.16 -0.39 0.99 -0.76 0.00 0.00 0.00 175.10 175.10 3kxx s LEU 630 N 1.34 3.06 -0.05 3.92 1.43 0.20 0.13 118.68 128.70 3kxx s LEU 630 Ca 0.03 0.88 0.04 0.00 -1.03 0.00 0.00 54.13 54.05 3kxx s LEU 630 Cb -0.18 -3.67 -0.00 0.00 0.03 0.00 0.00 46.19 42.36 3kxx s LEU 630 CO -0.12 -1.22 -0.18 -0.69 0.23 0.00 0.00 176.35 174.36 3kxx s VAL 631 N -3.17 1.54 0.69 -1.59 1.01 0.24 -0.87 120.40 118.25 3kxx s VAL 631 Ca 0.56 -0.77 -0.06 0.00 0.00 0.00 0.00 61.98 61.72 3kxx s VAL 631 Cb -0.11 -1.33 0.06 0.00 0.00 0.00 0.00 36.38 35.00 3kxx s VAL 631 CO 0.48 0.44 0.99 0.42 0.00 0.00 0.00 175.10 177.43 3kxx s THR 632 N 0.13 2.32 0.52 3.92 -4.23 -0.42 -1.86 115.64 116.02 3kxx s THR 632 Ca -0.07 -0.32 0.24 0.00 -1.18 0.00 0.00 61.69 60.35 3kxx s THR 632 Cb -0.13 -2.99 0.39 0.00 1.34 0.00 0.00 72.50 71.10 3kxx s THR 632 CO 0.03 0.00 1.99 -0.08 -0.54 0.00 0.00 174.62 176.02 3kxx h GLU 633 N -0.52 0.06 -0.80 3.99 4.57 -1.91 0.99 114.58 120.95 3kxx h GLU 633 Ca -0.44 -0.00 -0.13 0.00 -1.18 0.00 0.00 59.36 57.60 3kxx h GLU 633 Cb 1.31 -0.01 -0.08 0.00 -0.16 0.00 0.00 28.75 29.81 3kxx h GLU 633 CO 0.59 0.04 0.17 -0.25 -1.18 0.00 0.00 179.01 178.37 3kxx n ASP 634 N -4.39 4.18 -3.75 1.04 8.00 -1.26 -4.91 116.55 115.45 3kxx n ASP 634 Ca 0.10 -2.86 -0.26 0.00 0.71 0.00 0.00 54.79 52.48 3kxx n ASP 634 Cb 0.59 -0.68 0.05 0.00 -0.02 0.00 0.00 41.12 41.05 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 0.05 -4.35 -4.85 -2.24 3.02 0.34 -4.99 115.26 102.23 3kxx n ASN 635 Ca 0.29 -0.71 -0.36 0.00 -0.03 0.00 0.00 54.58 53.77 3kxx n ASN 635 Cb 1.10 -4.34 -0.06 0.00 -0.61 0.00 0.00 39.78 35.87 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 -3.38 5.32 -0.21 2.41 1.01 -1.25 -4.83 120.40 119.47 3kxx s VAL 636 Ca 0.47 0.11 -0.25 0.00 0.00 0.00 0.00 61.98 62.31 3kxx s VAL 636 Cb -0.22 -3.32 -0.01 0.00 0.00 0.00 0.00 36.38 32.82 3kxx s VAL 636 CO 0.79 0.59 0.82 -0.04 0.00 0.00 0.00 175.10 177.26 3kxx s MET 637 N -1.09 4.24 -0.13 2.72 1.00 -1.26 -1.30 119.30 123.47 3kxx s MET 637 Ca 0.16 0.95 0.01 0.00 0.00 0.00 0.00 55.69 56.81 3kxx s MET 637 Cb -0.12 -3.61 0.02 0.00 0.00 0.00 0.00 34.83 31.12 3kxx s MET 637 CO 0.05 -0.41 -0.14 0.15 0.00 0.00 0.00 175.02 174.67 3kxx s LYS 638 N 2.46 2.21 0.11 2.03 -0.14 -0.05 -4.10 119.74 122.26 3kxx s LYS 638 Ca 0.36 -0.54 -0.23 0.00 -1.36 0.00 0.00 55.97 54.20 3kxx s LYS 638 Cb -0.16 -1.98 -0.07 0.00 -1.68 0.00 0.00 37.83 33.94 3kxx s LYS 638 CO 0.10 -0.17 0.71 0.42 -0.76 0.00 0.00 175.35 175.64 3kxx s ILE 639 N 1.32 4.56 0.00 2.17 1.01 -1.06 0.61 121.20 129.81 3kxx s ILE 639 Ca 0.01 1.54 0.00 0.00 0.00 0.00 0.00 60.65 62.20 3kxx s ILE 639 Cb -0.14 -4.06 0.00 0.00 0.01 0.00 0.00 42.46 38.27 3kxx s ILE 639 CO -0.07 0.50 0.00 0.00 0.00 0.00 0.00 174.94 175.37 3kxx n ALA 640 N 1.90 0.00 -3.28 9.38 0.00 -0.36 -2.05 120.51 126.10 3kxx n ALA 640 Ca -0.06 0.00 -0.15 0.00 0.00 0.00 0.00 53.44 53.23 3kxx n ALA 640 Cb 0.50 0.00 0.01 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 -0.35 -6.69 -1.97 0.00 8.00 -1.26 -4.89 116.55 109.39 3kxx n ASP 641 Ca 0.00 -0.17 -0.01 0.00 0.71 0.00 0.00 54.79 55.32 3kxx n ASP 641 Cb 0.00 -3.78 0.34 0.00 -0.02 0.00 0.00 41.12 37.67 3kxx n ASP 641 CO 0.00 0.00 0.00 0.49 -0.39 0.00 0.00 177.20 177.30 3kxx n PHE 642 N -1.37 2.32 0.09 1.24 3.72 -1.26 -4.53 117.46 117.67 3kxx n PHE 642 Ca -0.07 -1.00 -0.00 0.00 -0.05 0.00 0.00 57.45 56.32 3kxx n PHE 642 Cb 0.57 -0.62 0.29 0.00 -0.94 0.00 0.00 39.48 38.78 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 3.27 0.31 -1.82 1.37 0.00 -1.88 -2.97 103.07 101.35 3kxx h GLY 643 Ca 0.16 -0.24 0.00 0.00 0.00 0.00 0.00 47.33 47.25 3kxx h GLY 643 CO 0.65 0.22 0.00 1.04 0.00 0.00 0.00 176.54 178.45 3kxx n LEU 644 N -4.15 2.90 -4.77 3.11 4.77 -1.26 -4.55 117.00 113.04 3kxx n LEU 644 Ca -0.01 -1.08 -0.41 0.00 -0.03 0.00 0.00 56.01 54.49 3kxx n LEU 644 Cb 0.37 -0.04 -0.01 0.00 -2.33 0.00 0.00 43.42 41.42 3kxx n LEU 644 CO 0.40 0.51 1.06 0.00 -1.33 0.00 0.00 177.39 178.04 3kxx s ALA 645 N -1.76 3.54 -0.02 -1.18 0.00 -1.12 -4.55 121.76 116.66 3kxx s ALA 645 Ca 0.27 1.43 0.03 0.00 0.00 0.00 0.00 51.96 53.69 3kxx s ALA 645 Cb 0.19 -3.55 -0.00 0.00 0.00 0.00 0.00 23.12 19.76 3kxx s ALA 645 CO 0.28 -0.86 -0.12 1.03 0.00 0.00 0.00 175.76 176.09 3kxx s ARG 646 N -1.91 1.16 -0.02 0.00 1.81 -1.05 -4.97 118.95 113.97 3kxx s ARG 646 Ca 0.51 -0.42 -0.21 0.00 -1.72 0.00 0.00 55.73 53.89 3kxx s ARG 646 Cb -0.43 -1.07 -0.05 0.00 -0.45 0.00 0.00 34.95 32.95 3kxx s ARG 646 CO 0.58 0.19 0.61 0.34 -0.68 0.00 0.00 175.30 176.34 3kxx s ASP 647 N 0.01 6.96 -0.45 0.23 2.15 -1.26 -1.96 116.67 122.35 3kxx s ASP 647 Ca -0.01 1.15 0.09 0.00 0.43 0.00 0.00 52.55 54.21 3kxx s ASP 647 Cb -0.08 -2.37 0.33 0.00 -0.30 0.00 0.00 42.92 40.50 3kxx s ASP 647 CO 0.01 0.05 0.78 2.30 -0.17 0.00 0.00 175.17 178.14 3kxx n ILE 648 N 2.98 0.95 -0.06 4.11 -5.35 -0.68 -4.93 119.36 116.38 3kxx n ILE 648 Ca -0.06 -4.89 -0.14 0.00 -0.27 0.00 0.00 62.75 57.39 3kxx n ILE 648 Cb 0.51 -0.85 -0.06 0.00 -1.74 0.00 0.00 39.64 37.50 3kxx n ILE 648 CO 0.00 0.00 0.00 -0.74 -1.76 0.00 0.00 176.55 174.05 3kxx h HIS 649 N 3.13 0.68 0.09 4.28 2.76 -1.93 -3.36 115.15 120.80 3kxx h HIS 649 Ca 0.11 -0.24 -0.37 0.00 -2.20 0.00 0.00 60.37 57.67 3kxx h HIS 649 Cb 0.80 -0.13 -0.03 0.00 1.55 0.00 0.00 27.41 29.60 3kxx h HIS 649 CO 0.59 0.96 -2.12 1.58 -1.30 0.00 0.00 177.93 177.64 3kxx n HIS 650 N -4.33 0.93 -3.55 5.26 -0.00 -1.26 -4.91 115.22 107.37 3kxx n HIS 650 Ca -0.06 0.20 -0.37 0.00 -0.00 0.00 0.00 57.72 57.49 3kxx n HIS 650 Cb 0.49 -1.12 -0.06 0.00 -0.00 0.00 0.00 29.99 29.30 3kxx n HIS 650 CO 0.00 0.00 0.00 -1.50 -0.00 0.00 0.00 176.34 174.84 3kxx s ILE 651 N -2.55 5.07 0.16 3.57 2.07 -1.26 -5.00 121.20 123.26 3kxx s ILE 651 Ca -0.25 0.66 -0.01 0.00 -1.41 0.00 0.00 60.65 59.64 3kxx s ILE 651 Cb 0.07 -3.67 -0.15 0.00 0.13 0.00 0.00 42.46 38.84 3kxx s ILE 651 CO 0.73 0.46 1.36 0.44 -1.91 0.00 0.00 174.94 176.02 3kxx h ASP 652 N 4.31 0.40 -4.29 4.50 3.32 -1.91 -3.42 116.42 119.33 3kxx h ASP 652 Ca -0.51 -0.31 -0.52 0.00 0.02 0.00 0.00 57.03 55.71 3kxx h ASP 652 Cb 1.21 -0.12 -0.28 0.00 0.22 0.00 0.00 39.33 40.35 3kxx h ASP 652 CO 0.63 1.09 -0.82 -0.72 -1.72 0.00 0.00 179.24 177.70 3kxx s TYR 653 N -3.32 1.48 -0.18 4.55 1.13 -1.26 -4.76 117.35 115.00 3kxx s TYR 653 Ca -0.04 -0.30 -0.17 0.00 -1.41 0.00 0.00 57.07 55.15 3kxx s TYR 653 Cb 0.10 -0.94 -0.04 0.00 -1.10 0.00 0.00 41.96 39.98 3kxx s TYR 653 CO 0.84 -0.00 0.43 -0.47 -2.51 0.00 0.00 175.55 173.84 3kxx s TYR 654 N -0.49 3.42 0.45 -3.49 6.14 -0.88 -4.93 117.35 117.57 3kxx s TYR 654 Ca 0.06 0.72 -0.24 0.00 0.64 0.00 0.00 57.07 58.24 3kxx s TYR 654 Cb -0.07 -2.55 -0.08 0.00 0.42 0.00 0.00 41.96 39.69 3kxx s TYR 654 CO -0.00 0.04 1.33 -1.59 0.64 0.00 0.00 175.55 175.97 3kxx s LYS 655 N 1.12 3.69 -0.05 4.97 -2.85 -1.26 -3.20 119.74 122.15 3kxx s LYS 655 Ca 0.22 2.19 0.05 0.00 -1.00 0.00 0.00 55.97 57.43 3kxx s LYS 655 Cb -0.15 -2.58 -0.02 0.00 -2.06 0.00 0.00 37.83 33.03 3kxx s LYS 655 CO 0.08 -0.74 -0.21 0.21 0.10 0.00 0.00 175.35 174.80 3kxx s LYS 656 N -2.50 2.53 0.50 1.78 2.20 -1.18 -4.98 119.74 118.09 3kxx s LYS 656 Ca 0.62 -0.83 -0.20 0.00 -0.36 0.00 0.00 55.97 55.21 3kxx s LYS 656 Cb -0.39 -2.25 -0.08 0.00 -1.51 0.00 0.00 37.83 33.61 3kxx s LYS 656 CO 0.49 0.47 1.05 -0.08 -0.36 0.00 0.00 175.35 176.92 3kxx s THR 657 N -0.37 3.70 0.36 3.43 -1.32 -1.26 -4.91 115.64 115.27 3kxx s THR 657 Ca 0.03 1.03 -0.27 0.00 -1.21 0.00 0.00 61.69 61.28 3kxx s THR 657 Cb -0.12 -3.42 -0.12 0.00 -1.51 0.00 0.00 72.50 67.33 3kxx s THR 657 CO 0.02 -0.25 1.19 1.07 -2.21 0.00 0.00 174.62 174.43 3kxx n THR 658 N -1.11 2.18 -4.07 5.08 5.66 -1.26 -2.77 114.28 117.99 3kxx n THR 658 Ca 0.10 -0.50 -0.39 0.00 -3.05 0.00 0.00 64.05 60.21 3kxx n THR 658 Cb 0.52 -1.40 -0.01 0.00 -1.55 0.00 0.00 70.33 67.90 3kxx n THR 658 CO 0.00 0.00 0.00 -0.46 -3.05 0.00 0.00 175.07 171.56 3kxx n ASN 659 N 0.69 -2.51 -4.12 1.09 0.23 -1.26 -4.89 115.26 104.49 3kxx n ASN 659 Ca 0.07 -1.16 -0.29 0.00 -0.53 0.00 0.00 54.58 52.67 3kxx n ASN 659 Cb 0.37 -1.40 0.26 0.00 -2.08 0.00 0.00 39.78 36.92 3kxx n ASN 659 CO 0.00 0.00 0.00 -0.83 -0.93 0.00 0.00 177.26 175.50 3kxx s GLY 660 N -3.83 1.50 -1.15 4.83 0.00 -1.11 -4.93 107.32 102.62 3kxx s GLY 660 Ca 0.33 -0.48 -0.09 0.00 0.00 0.00 0.00 44.72 44.48 3kxx s GLY 660 CO 0.87 0.35 1.34 -0.96 0.00 0.00 0.00 173.10 174.70 3kxx n ARG 661 N -5.06 3.68 -3.75 2.90 1.85 -1.26 -4.95 116.66 110.06 3kxx n ARG 661 Ca 0.07 -4.23 -0.12 0.00 -1.00 0.00 0.00 57.85 52.56 3kxx n ARG 661 Cb 0.57 -2.71 -0.12 0.00 -1.05 0.00 0.00 32.46 29.16 3kxx n ARG 661 CO 0.00 0.00 0.00 -0.51 -0.01 0.00 0.00 177.63 177.11 3kxx s LEU 662 N -0.72 0.64 -0.24 2.89 1.43 -1.26 -5.11 118.68 116.30 3kxx s LEU 662 Ca 0.35 0.59 -0.36 0.00 -1.03 0.00 0.00 54.13 53.68 3kxx s LEU 662 Cb -0.04 0.94 -0.13 0.00 0.03 0.00 0.00 46.19 47.00 3kxx s LEU 662 CO -0.02 -0.13 1.95 -2.65 0.23 0.00 0.00 176.35 175.73 3kxx n PRO 663 N 3.49 1.46 -0.32 1.29 -0.02 -1.26 -4.87 135.00 134.78 3kxx n PRO 663 Ca -0.18 0.50 -0.03 0.00 -2.02 0.00 0.00 63.50 61.77 3kxx n PRO 663 Cb 0.56 -2.41 0.11 0.00 -0.02 0.00 0.00 33.50 31.74 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 5.96 1.25 0.00 -1.45 -1.51 -1.97 -2.42 116.25 116.11 3kxx h VAL 664 Ca -0.41 -0.61 0.00 0.00 -1.23 0.00 0.00 66.70 64.46 3kxx h VAL 664 Cb 1.30 0.03 0.00 0.00 -2.13 0.00 0.00 31.29 30.50 3kxx h VAL 664 CO 0.98 0.28 0.00 0.29 -1.23 0.00 0.00 177.57 177.89 3kxx n LYS 665 N -4.34 0.17 0.00 5.19 5.02 -1.26 -1.00 118.16 121.94 3kxx n LYS 665 Ca 0.10 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.39 3kxx n LYS 665 Cb 0.09 -1.35 0.00 0.00 -0.02 0.00 0.00 35.03 33.75 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 -2.91 2.13 8.01 -0.93 -4.98 117.44 117.90 3kxx n TRP 666 Ca 0.03 0.00 -0.35 0.00 -1.31 0.00 0.00 57.50 55.86 3kxx n TRP 666 Cb 0.01 0.00 -0.06 0.00 -2.01 0.00 0.00 31.31 29.25 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 -0.50 4.36 0.18 -0.99 -1.94 -0.17 -3.91 119.30 116.33 3kxx s MET 667 Ca 0.00 1.09 -0.24 0.00 -1.71 0.00 0.00 55.69 54.83 3kxx s MET 667 Cb 0.00 -2.65 -0.08 0.00 2.01 0.00 0.00 34.83 34.11 3kxx s MET 667 CO 0.00 0.23 0.77 0.00 -0.01 0.00 0.00 175.02 176.01 3kxx s ALA 668 N -1.75 3.44 0.55 3.03 0.00 -1.26 -4.87 121.76 120.89 3kxx s ALA 668 Ca 0.51 0.33 0.39 0.00 0.00 0.00 0.00 51.96 53.19 3kxx s ALA 668 Cb -0.15 -2.94 1.58 0.00 0.00 0.00 0.00 23.12 21.61 3kxx s ALA 668 CO 0.20 0.30 1.77 -1.35 0.00 0.00 0.00 175.76 176.68 3kxx h PRO 669 N 4.13 0.00 -0.23 0.00 0.11 -1.95 0.29 132.00 134.35 3kxx h PRO 669 Ca -0.47 0.00 -0.06 0.00 0.11 0.00 0.00 66.00 65.58 3kxx h PRO 669 Cb 1.20 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.31 3kxx h PRO 669 CO 0.66 0.00 -0.09 1.05 -0.21 0.00 0.00 178.00 179.41 3kxx h GLU 670 N 0.00 0.47 0.00 1.05 4.11 -1.92 0.48 114.58 118.77 3kxx h GLU 670 Ca 0.62 -0.20 -0.05 0.00 0.07 0.00 0.00 59.36 59.80 3kxx h GLU 670 Cb 2.49 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 31.71 3kxx h GLU 670 CO -0.01 0.73 -0.49 0.00 0.07 0.00 0.00 179.01 179.31 3kxx h ALA 671 N 0.73 0.77 0.22 1.06 0.00 -0.64 0.21 119.26 121.61 3kxx h ALA 671 Ca 0.05 -0.22 -0.32 0.00 0.00 0.00 0.00 54.91 54.42 3kxx h ALA 671 Cb 0.57 0.01 0.03 0.00 0.00 0.00 0.00 17.79 18.40 3kxx h ALA 671 CO 0.03 0.27 -1.45 1.25 0.00 0.00 0.00 179.25 179.35 3kxx h LEU 672 N 0.00 0.72 0.00 0.00 5.85 -0.47 -2.85 115.31 118.56 3kxx h LEU 672 Ca -0.02 -0.80 -0.22 0.00 0.84 0.00 0.00 57.88 57.68 3kxx h LEU 672 Cb 1.17 -0.24 -0.04 0.00 0.37 0.00 0.00 40.66 41.92 3kxx h LEU 672 CO 0.02 1.63 -1.90 0.49 -0.34 0.00 0.00 178.44 178.35 3kxx n PHE 673 N -3.66 0.00 0.58 1.25 3.72 0.15 -4.61 117.46 114.89 3kxx n PHE 673 Ca -0.16 0.00 0.06 0.00 -0.05 0.00 0.00 57.45 57.31 3kxx n PHE 673 Cb 1.08 -0.63 -0.00 0.00 -0.94 0.00 0.00 39.48 38.99 3kxx n PHE 673 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 176.76 176.46 3kxx n ASP 674 N -2.45 1.42 -2.90 4.37 8.00 0.65 -4.99 116.55 120.64 3kxx n ASP 674 Ca -0.20 -1.21 -0.21 0.00 0.71 0.00 0.00 54.79 53.88 3kxx n ASP 674 Cb 0.89 0.47 0.04 0.00 -0.02 0.00 0.00 41.12 42.50 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 -0.19 -5.23 -3.79 -1.24 1.74 -0.62 -4.89 116.66 102.44 3kxx n ARG 675 Ca 0.05 0.81 -0.37 0.00 -0.77 0.00 0.00 57.85 57.58 3kxx n ARG 675 Cb 0.27 -5.53 -0.13 0.00 -1.02 0.00 0.00 32.46 26.06 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 -3.17 3.95 -0.16 0.55 1.01 -0.95 -3.13 121.20 119.30 3kxx s ILE 676 Ca 0.35 -0.51 -0.03 0.00 0.00 0.00 0.00 60.65 60.46 3kxx s ILE 676 Cb -0.15 -2.94 -0.02 0.00 0.01 0.00 0.00 42.46 39.35 3kxx s ILE 676 CO 0.43 0.21 -0.07 -0.31 0.00 0.00 0.00 174.94 175.21 3kxx s TYR 677 N 1.53 2.94 0.25 3.97 1.51 -1.20 -2.91 117.35 123.44 3kxx s TYR 677 Ca 0.04 -0.53 -0.15 0.00 -1.01 0.00 0.00 57.07 55.42 3kxx s TYR 677 Cb -0.16 -1.96 0.01 0.00 -0.11 0.00 0.00 41.96 39.74 3kxx s TYR 677 CO 0.02 -0.20 0.54 0.95 -1.11 0.00 0.00 175.55 175.75 3kxx s THR 678 N 0.60 0.00 0.48 -0.71 -4.23 -1.26 -2.08 115.64 108.44 3kxx s THR 678 Ca -0.04 -1.24 0.32 0.00 -1.18 0.00 0.00 61.69 59.55 3kxx s THR 678 Cb -0.15 -2.07 0.32 0.00 1.34 0.00 0.00 72.50 71.94 3kxx s THR 678 CO 0.03 -0.02 1.97 0.45 -0.54 0.00 0.00 174.62 176.50 3kxx h HIS 679 N 2.19 0.00 -0.27 3.99 3.86 -1.93 0.12 115.15 123.11 3kxx h HIS 679 Ca -0.25 0.00 -0.16 0.00 -1.16 0.00 0.00 60.37 58.80 3kxx h HIS 679 Cb 1.25 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.71 3kxx h HIS 679 CO 0.40 0.00 -0.47 1.96 0.86 0.00 0.00 177.93 180.68 3kxx h GLN 680 N 0.00 0.71 -0.35 2.45 4.20 -1.94 -2.94 115.11 117.24 3kxx h GLN 680 Ca 0.00 -0.41 -0.10 0.00 0.06 0.00 0.00 58.65 58.20 3kxx h GLN 680 Cb 0.34 0.03 -0.02 0.00 0.30 0.00 0.00 27.48 28.14 3kxx h GLN 680 CO 0.00 1.03 -0.18 0.66 -0.67 0.00 0.00 178.83 179.67 3kxx h SER 681 N 0.57 0.65 -0.36 1.46 4.64 -1.11 -2.47 113.55 116.93 3kxx h SER 681 Ca 0.03 -0.21 -0.00 0.00 -0.47 0.00 0.00 61.79 61.14 3kxx h SER 681 Cb 1.03 -0.18 -0.02 0.00 -0.31 0.00 0.00 62.40 62.93 3kxx h SER 681 CO 0.10 0.84 0.23 0.44 -0.87 0.00 0.00 176.83 177.57 3kxx h ASP 682 N 0.59 0.43 -0.55 4.97 3.32 -1.45 -1.15 116.42 122.58 3kxx h ASP 682 Ca 0.09 -0.02 0.00 0.00 0.02 0.00 0.00 57.03 57.13 3kxx h ASP 682 Cb 0.64 -0.11 -0.03 0.00 0.22 0.00 0.00 39.33 40.05 3kxx h ASP 682 CO 0.05 0.33 0.36 0.58 -1.72 0.00 0.00 179.24 178.83 3kxx h VAL 683 N 0.51 1.15 0.08 -1.35 2.07 -1.31 0.26 116.25 117.65 3kxx h VAL 683 Ca 0.13 -0.28 0.02 0.00 0.82 0.00 0.00 66.70 67.40 3kxx h VAL 683 Cb -0.03 0.35 -0.03 0.00 -1.52 0.00 0.00 31.29 30.07 3kxx h VAL 683 CO -0.03 0.14 -0.21 -0.25 0.02 0.00 0.00 177.57 177.25 3kxx h TRP 684 N 0.74 -0.54 -0.46 1.57 2.91 -1.18 0.11 115.95 119.09 3kxx h TRP 684 Ca 0.20 0.01 0.07 0.00 1.13 0.00 0.00 58.89 60.30 3kxx h TRP 684 Cb -0.07 0.23 -0.06 0.00 -0.51 0.00 0.00 29.16 28.75 3kxx h TRP 684 CO -0.03 -0.30 0.12 0.77 -1.03 0.00 0.00 178.44 177.97 3kxx h SER 685 N -0.37 0.07 -0.91 2.65 0.02 -1.04 0.31 113.55 114.28 3kxx h SER 685 Ca 0.04 0.07 0.15 0.00 -0.84 0.00 0.00 61.79 61.21 3kxx h SER 685 Cb 0.41 0.08 -0.07 0.00 0.14 0.00 0.00 62.40 62.96 3kxx h SER 685 CO -0.14 0.07 0.58 0.15 -1.14 0.00 0.00 176.83 176.35 3kxx h PHE 686 N 0.27 0.84 0.02 3.45 3.57 0.45 -0.74 116.94 124.80 3kxx h PHE 686 Ca 0.23 0.02 -0.00 0.00 3.53 0.00 0.00 57.97 61.75 3kxx h PHE 686 Cb 0.27 -0.26 -0.00 0.00 2.79 0.00 0.00 35.95 38.75 3kxx h PHE 686 CO -0.19 0.30 -0.01 0.78 -2.23 0.00 0.00 178.31 176.95 3kxx h GLY 687 N 0.70 -0.03 1.29 2.40 0.00 0.13 -1.18 103.07 106.38 3kxx h GLY 687 Ca 0.46 0.01 0.00 0.00 0.00 0.00 0.00 47.33 47.81 3kxx h GLY 687 CO -0.22 -0.01 0.44 -2.08 0.00 0.00 0.00 176.54 174.67 3kxx h VAL 688 N -0.03 1.19 -0.46 4.60 2.07 -0.75 -1.68 116.25 121.19 3kxx h VAL 688 Ca -0.00 -0.40 0.05 0.00 0.82 0.00 0.00 66.70 67.17 3kxx h VAL 688 Cb 0.03 0.18 -0.04 0.00 -1.52 0.00 0.00 31.29 29.93 3kxx h VAL 688 CO 0.00 0.20 0.21 0.25 0.02 0.00 0.00 177.57 178.24 3kxx h LEU 689 N 0.97 0.28 -1.17 2.57 5.85 -0.62 -0.52 115.31 122.66 3kxx h LEU 689 Ca 0.26 0.04 0.01 0.00 0.84 0.00 0.00 57.88 59.02 3kxx h LEU 689 Cb -0.07 -0.01 -0.04 0.00 0.37 0.00 0.00 40.66 40.91 3kxx h LEU 689 CO -0.05 0.20 0.54 -0.07 -0.34 0.00 0.00 178.44 178.71 3kxx h LEU 690 N 0.42 0.96 -1.12 2.25 3.38 -0.35 -0.60 115.31 120.24 3kxx h LEU 690 Ca 0.21 -0.03 0.00 0.00 0.09 0.00 0.00 57.88 58.15 3kxx h LEU 690 Cb 0.15 -0.24 -0.04 0.00 0.09 0.00 0.00 40.66 40.62 3kxx h LEU 690 CO -0.17 0.70 0.54 -0.25 0.09 0.00 0.00 178.44 179.35 3kxx h TRP 691 N 1.13 1.09 -0.26 1.13 7.01 -0.42 -1.75 115.95 123.88 3kxx h TRP 691 Ca 0.30 0.01 -0.12 0.00 2.11 0.00 0.00 58.89 61.19 3kxx h TRP 691 Cb -0.11 -0.36 -0.00 0.00 -2.10 0.00 0.00 29.16 26.58 3kxx h TRP 691 CO 0.00 0.70 -0.33 0.93 -2.79 0.00 0.00 178.44 176.96 3kxx h GLU 692 N 1.16 0.67 -0.55 2.65 5.08 0.09 -2.89 114.58 120.80 3kxx h GLU 692 Ca 0.31 -0.38 -0.02 0.00 -1.00 0.00 0.00 59.36 58.27 3kxx h GLU 692 Cb -0.10 0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.15 3kxx h GLU 692 CO -0.06 1.00 0.26 0.82 -1.00 0.00 0.00 179.01 180.02 3kxx h ILE 693 N 0.40 1.19 -0.39 3.13 2.04 -0.74 0.52 117.51 123.65 3kxx h ILE 693 Ca 0.03 -0.53 0.00 0.00 1.00 0.00 0.00 64.86 65.36 3kxx h ILE 693 Cb 0.91 0.49 0.00 0.00 -0.74 0.00 0.00 36.82 37.48 3kxx h ILE 693 CO 0.08 0.22 0.00 0.49 0.00 0.00 0.00 178.15 178.94 3kxx n PHE 694 N -4.36 0.64 -0.37 1.37 3.72 -0.70 -3.33 117.46 114.43 3kxx n PHE 694 Ca 0.05 -0.29 0.00 0.00 -0.05 0.00 0.00 57.45 57.16 3kxx n PHE 694 Cb 0.13 -0.05 0.00 0.00 -0.94 0.00 0.00 39.48 38.62 3kxx n PHE 694 CO 0.00 0.00 0.00 0.25 -0.05 0.00 0.00 176.76 176.96 3kxx n THR 695 N 0.64 0.00 -3.09 4.37 -2.24 -0.76 -4.79 114.28 108.40 3kxx n THR 695 Ca 0.14 -0.31 -0.13 0.00 -2.27 0.00 0.00 64.05 61.47 3kxx n THR 695 Cb 0.41 1.37 0.07 0.00 -2.10 0.00 0.00 70.33 70.08 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 -0.00 -3.53 -1.70 3.22 4.77 -0.34 -3.97 117.00 115.44 3kxx n LEU 696 Ca 0.00 -0.47 -0.04 0.00 -0.03 0.00 0.00 56.01 55.47 3kxx n LEU 696 Cb 0.09 -2.49 0.02 0.00 -2.33 0.00 0.00 43.42 38.71 3kxx n LEU 696 CO 0.00 0.30 0.02 0.61 -1.33 0.00 0.00 177.39 176.99 3kxx n GLY 697 N -1.12 0.26 3.91 -0.72 0.00 0.03 -4.21 105.19 103.34 3kxx n GLY 697 Ca -0.21 -0.27 -0.31 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 -3.31 2.21 -0.17 -0.02 0.00 -1.25 -4.98 107.32 99.80 3kxx s GLY 698 Ca 0.02 -0.72 -0.29 0.00 0.00 0.00 0.00 44.72 43.73 3kxx s GLY 698 CO 0.19 -0.68 1.36 -0.56 0.00 0.00 0.00 173.10 173.42 3kxx s SER 699 N -2.48 6.82 0.63 1.64 0.01 -1.26 -4.73 113.70 114.33 3kxx s SER 699 Ca 0.38 1.72 -0.17 0.00 1.31 0.00 0.00 55.95 59.18 3kxx s SER 699 Cb -0.13 -2.54 -0.05 0.00 0.21 0.00 0.00 66.02 63.51 3kxx s SER 699 CO 0.27 -0.87 0.71 -2.65 0.41 0.00 0.00 173.24 171.11 3kxx n PRO 700 N 6.87 0.58 -3.73 12.44 -0.02 -1.26 -3.55 135.00 146.33 3kxx n PRO 700 Ca 0.15 0.24 -0.25 0.00 -2.02 0.00 0.00 63.50 61.61 3kxx n PRO 700 Cb 0.45 -1.94 0.01 0.00 -0.02 0.00 0.00 33.50 32.00 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 -1.96 -2.06 -1.68 6.00 4.02 -1.26 -4.83 117.16 115.39 3kxx n TYR 701 Ca 0.12 0.73 -0.43 0.00 -0.01 0.00 0.00 57.90 58.31 3kxx n TYR 701 Cb 0.48 -3.00 -0.01 0.00 -0.02 0.00 0.00 39.34 36.79 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 -2.99 2.07 -0.33 -0.72 -0.02 -1.23 -2.75 135.00 129.02 3kxx n PRO 702 Ca -0.23 0.73 0.00 0.00 -2.02 0.00 0.00 63.50 61.98 3kxx n PRO 702 Cb 0.64 -2.33 0.00 0.00 -0.02 0.00 0.00 33.50 31.80 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 1.28 0.58 3.65 -1.23 0.00 -1.26 -4.96 105.19 103.25 3kxx n GLY 703 Ca 0.07 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.71 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 -1.73 5.23 0.55 1.61 -7.23 -1.11 -5.06 120.40 112.66 3kxx s VAL 704 Ca 0.00 0.56 -0.21 0.00 -1.81 0.00 0.00 61.98 60.52 3kxx s VAL 704 Cb 0.00 -3.67 -0.04 0.00 0.56 0.00 0.00 36.38 33.23 3kxx s VAL 704 CO 0.00 0.25 1.32 -2.84 -0.31 0.00 0.00 175.10 173.53 3kxx s PRO 705 N 1.41 3.11 0.21 4.82 0.02 -1.26 -4.85 135.00 138.46 3kxx s PRO 705 Ca 0.16 2.14 -0.09 0.00 0.02 0.00 0.00 61.00 63.23 3kxx s PRO 705 Cb -0.15 -2.19 0.20 0.00 0.02 0.00 0.00 34.50 32.38 3kxx s PRO 705 CO 0.08 -1.19 1.86 0.28 -0.33 0.00 0.00 177.00 177.70 3kxx h VAL 706 N 1.33 1.13 0.00 3.83 2.07 -1.97 -1.31 116.25 121.33 3kxx h VAL 706 Ca -0.51 -0.33 -0.03 0.00 0.82 0.00 0.00 66.70 66.65 3kxx h VAL 706 Cb 1.30 0.09 -0.00 0.00 -1.52 0.00 0.00 31.29 31.16 3kxx h VAL 706 CO 0.57 0.17 -0.16 1.05 0.02 0.00 0.00 177.57 179.22 3kxx h GLU 707 N 0.96 0.00 0.00 1.57 9.09 -2.03 -2.68 114.58 121.49 3kxx h GLU 707 Ca 0.30 0.00 -0.10 0.00 0.05 0.00 0.00 59.36 59.61 3kxx h GLU 707 Cb -0.02 0.00 -0.02 0.00 -1.65 0.00 0.00 28.75 27.07 3kxx h GLU 707 CO -0.10 0.16 -1.01 0.93 0.05 0.00 0.00 179.01 179.04 3kxx h GLU 708 N 0.00 0.00 0.00 1.06 5.08 -1.73 -3.31 114.58 115.68 3kxx h GLU 708 Ca -0.00 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.33 3kxx h GLU 708 Cb 0.50 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.75 3kxx h GLU 708 CO 0.02 0.23 -0.14 1.25 -1.00 0.00 0.00 179.01 179.37 3kxx h LEU 709 N 0.00 0.00 -0.67 1.33 5.85 -0.90 -2.90 115.31 118.02 3kxx h LEU 709 Ca -0.08 0.00 0.04 0.00 0.84 0.00 0.00 57.88 58.69 3kxx h LEU 709 Cb 1.35 0.00 -0.05 0.00 0.37 0.00 0.00 40.66 42.33 3kxx h LEU 709 CO 0.03 0.14 0.40 -0.26 -0.34 0.00 0.00 178.44 178.41 3kxx h PHE 710 N 0.00 0.73 -0.01 1.25 0.04 -1.64 -1.59 116.94 115.72 3kxx h PHE 710 Ca -0.00 0.02 -0.03 0.00 2.80 0.00 0.00 57.97 60.76 3kxx h PHE 710 Cb 0.37 -0.23 0.00 0.00 2.20 0.00 0.00 35.95 38.29 3kxx h PHE 710 CO 0.00 0.39 -0.10 -0.22 -0.60 0.00 0.00 178.31 177.78 3kxx h LYS 711 N 0.76 0.09 -0.58 1.51 3.64 -1.74 -3.06 116.57 117.18 3kxx h LYS 711 Ca 0.28 -0.08 0.11 0.00 -1.27 0.00 0.00 60.65 59.70 3kxx h LYS 711 Cb 0.09 0.02 -0.09 0.00 -0.41 0.00 0.00 32.23 31.85 3kxx h LYS 711 CO -0.14 0.78 0.09 -0.07 -2.27 0.00 0.00 179.45 177.84 3kxx h LEU 712 N -0.58 -0.07 -1.30 5.20 3.38 -1.47 0.11 115.31 120.57 3kxx h LEU 712 Ca -0.01 0.12 0.03 0.00 0.09 0.00 0.00 57.88 58.11 3kxx h LEU 712 Cb 0.81 0.18 -0.04 0.00 0.09 0.00 0.00 40.66 41.69 3kxx h LEU 712 CO 0.02 -0.02 0.49 -0.07 0.09 0.00 0.00 178.44 178.94 3kxx h LEU 713 N 0.21 0.79 0.00 1.67 3.38 -1.38 0.38 115.31 120.36 3kxx h LEU 713 Ca 0.31 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.26 3kxx h LEU 713 Cb 0.46 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 41.03 3kxx h LEU 713 CO -0.42 0.55 0.00 0.29 0.09 0.00 0.00 178.44 178.95 3kxx n LYS 714 N -4.45 0.00 -1.21 1.13 4.76 0.32 -2.01 118.16 116.70 3kxx n LYS 714 Ca 0.09 0.34 -0.11 0.00 -2.87 0.00 0.00 58.31 55.77 3kxx n LYS 714 Cb 0.10 -1.50 0.13 0.00 -1.84 0.00 0.00 35.03 31.93 3kxx n LYS 714 CO 0.00 0.00 0.00 0.39 -1.37 0.00 0.00 177.40 176.42 3kxx n GLU 715 N -1.50 2.44 -3.45 1.97 1.02 0.13 -4.96 120.64 116.29 3kxx n GLU 715 Ca 0.02 -3.57 -0.25 0.00 -0.02 0.00 0.00 57.16 53.34 3kxx n GLU 715 Cb 0.11 -1.96 0.01 0.00 -0.02 0.00 0.00 31.44 29.58 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 -0.97 -0.50 3.71 0.62 0.00 -0.85 -4.94 105.19 102.27 3kxx n GLY 716 Ca 0.36 0.13 -0.41 0.00 0.00 0.00 0.00 46.02 46.09 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 -3.08 3.59 0.11 1.61 5.04 -0.99 -5.03 115.29 116.55 3kxx s HIS 717 Ca 0.46 1.42 0.06 0.00 -1.54 0.00 0.00 55.06 55.47 3kxx s HIS 717 Cb -0.23 -2.95 -0.04 0.00 0.04 0.00 0.00 32.58 29.40 3kxx s HIS 717 CO 0.56 0.01 -0.16 1.03 -2.34 0.00 0.00 174.74 173.85 3kxx s ARG 718 N 1.04 1.02 1.12 2.88 3.00 -1.26 -4.66 118.95 122.08 3kxx s ARG 718 Ca 0.43 -1.17 -0.12 0.00 0.00 0.00 0.00 55.73 54.88 3kxx s ARG 718 Cb -0.19 -1.04 0.26 0.00 0.00 0.00 0.00 34.95 33.98 3kxx s ARG 718 CO 0.21 0.22 1.05 -1.64 0.00 0.00 0.00 175.30 175.14 3kxx s MET 719 N -2.27 -0.59 0.27 3.54 -1.94 -1.26 -5.02 119.30 112.04 3kxx s MET 719 Ca 0.06 1.03 -0.05 0.00 -1.71 0.00 0.00 55.69 55.02 3kxx s MET 719 Cb -0.07 -1.58 -0.05 0.00 2.01 0.00 0.00 34.83 35.13 3kxx s MET 719 CO 0.03 -3.56 0.54 -0.51 -0.01 0.00 0.00 175.02 171.52 3kxx s ASP 720 N -2.49 6.46 0.23 3.03 1.01 -1.26 -5.04 116.67 118.61 3kxx s ASP 720 Ca 0.68 0.72 -0.31 0.00 0.71 0.00 0.00 52.55 54.35 3kxx s ASP 720 Cb -0.25 -2.14 -0.11 0.00 1.01 0.00 0.00 42.92 41.43 3kxx s ASP 720 CO 0.63 -0.17 1.61 -0.75 0.21 0.00 0.00 175.17 176.70 3kxx s LYS 721 N -3.42 4.16 0.14 8.23 2.20 -1.26 -4.96 119.74 124.84 3kxx s LYS 721 Ca 0.44 2.50 -0.30 0.00 -0.36 0.00 0.00 55.97 58.25 3kxx s LYS 721 Cb -0.11 -3.08 -0.07 0.00 -1.51 0.00 0.00 37.83 33.06 3kxx s LYS 721 CO 0.29 -0.63 1.09 -1.25 -0.36 0.00 0.00 175.35 174.48 3kxx s PRO 722 N 0.41 4.58 0.79 4.03 0.04 -1.26 -5.00 135.00 138.59 3kxx s PRO 722 Ca 0.68 1.68 -0.15 0.00 0.04 0.00 0.00 61.00 63.25 3kxx s PRO 722 Cb -0.47 -3.31 0.01 0.00 0.04 0.00 0.00 34.50 30.77 3kxx s PRO 722 CO 0.39 0.03 0.67 -1.13 0.04 0.00 0.00 177.00 177.00 3kxx n SER 723 N 2.74 -0.82 -3.36 6.66 3.41 -1.26 -2.89 113.62 118.10 3kxx n SER 723 Ca 0.04 0.54 -0.23 0.00 -0.26 0.00 0.00 58.87 58.95 3kxx n SER 723 Cb 0.47 -1.29 0.06 0.00 -0.26 0.00 0.00 64.21 63.19 3kxx n SER 723 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 3kxx n ASN 724 N -1.22 -6.30 -3.81 4.04 4.13 -1.26 -4.95 115.26 105.89 3kxx n ASN 724 Ca 0.10 -0.43 -0.21 0.00 1.68 0.00 0.00 54.58 55.72 3kxx n ASN 724 Cb 0.51 -5.01 -0.17 0.00 -1.54 0.00 0.00 39.78 33.57 3kxx n ASN 724 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 3kxx n THR 726 N 4.71 1.27 0.05 0.00 -2.24 -1.26 -4.86 114.28 111.95 3kxx n THR 726 Ca -0.15 -0.37 -0.07 0.00 -2.27 0.00 0.00 64.05 61.19 3kxx n THR 726 Cb 0.50 -0.64 0.09 0.00 -2.10 0.00 0.00 70.33 68.18 3kxx n THR 726 CO 0.00 0.00 0.00 0.78 -0.57 0.00 0.00 175.07 175.28 3kxx h ASN 727 N -0.60 0.43 -0.72 3.42 2.35 -1.99 -3.00 115.58 115.46 3kxx h ASN 727 Ca -0.45 -0.24 -0.05 0.00 -0.55 0.00 0.00 56.30 55.01 3kxx h ASN 727 Cb 1.34 -0.12 -0.03 0.00 0.05 0.00 0.00 38.32 39.55 3kxx h ASN 727 CO 0.40 0.93 0.27 1.05 -1.65 0.00 0.00 177.43 178.43 3kxx h GLU 728 N 0.29 1.09 -0.34 0.81 4.11 -1.99 0.35 114.58 118.89 3kxx h GLU 728 Ca -0.00 -0.21 -0.01 0.00 0.07 0.00 0.00 59.36 59.21 3kxx h GLU 728 Cb 1.12 -0.17 -0.02 0.00 0.50 0.00 0.00 28.75 30.18 3kxx h GLU 728 CO 0.10 0.90 0.18 -0.07 0.07 0.00 0.00 179.01 180.20 3kxx h LEU 729 N 1.04 0.43 -0.68 3.06 3.38 -1.92 -0.73 115.31 119.90 3kxx h LEU 729 Ca 0.24 -0.10 -0.01 0.00 0.09 0.00 0.00 57.88 58.10 3kxx h LEU 729 Cb 0.23 -0.11 -0.03 0.00 0.09 0.00 0.00 40.66 40.84 3kxx h LEU 729 CO -0.02 0.41 0.37 0.22 0.09 0.00 0.00 178.44 179.51 3kxx h TYR 730 N 0.43 0.94 -0.37 1.13 3.20 -1.34 -1.05 116.97 119.90 3kxx h TYR 730 Ca 0.12 -0.02 0.01 0.00 3.14 0.00 0.00 58.73 61.98 3kxx h TYR 730 Cb 0.08 -0.30 -0.02 0.00 1.54 0.00 0.00 36.73 38.03 3kxx h TYR 730 CO -0.02 0.67 0.25 0.52 -1.64 0.00 0.00 178.16 177.93 3kxx h MET 731 N 0.93 0.46 -0.45 1.82 2.86 -0.53 -0.63 114.93 119.40 3kxx h MET 731 Ca 0.24 -0.03 -0.08 0.00 -2.06 0.00 0.00 59.70 57.77 3kxx h MET 731 Cb 0.04 -0.10 -0.02 0.00 0.06 0.00 0.00 31.60 31.58 3kxx h MET 731 CO -0.04 0.31 -0.04 1.98 1.06 0.00 0.00 176.91 180.18 3kxx h MET 732 N 0.48 0.82 -0.67 1.72 1.85 0.08 -0.69 114.93 118.51 3kxx h MET 732 Ca 0.14 -0.28 -0.01 0.00 -0.61 0.00 0.00 59.70 58.94 3kxx h MET 732 Cb -0.01 -0.06 -0.03 0.00 0.43 0.00 0.00 31.60 31.92 3kxx h MET 732 CO -0.03 0.90 0.36 0.52 -0.40 0.00 0.00 176.91 178.26 3kxx h MET 733 N 0.66 0.93 -0.34 0.39 2.07 -0.13 -1.55 114.93 116.95 3kxx h MET 733 Ca 0.12 -0.10 -0.12 0.00 -2.07 0.00 0.00 59.70 57.53 3kxx h MET 733 Cb 0.56 -0.19 -0.01 0.00 -1.87 0.00 0.00 31.60 30.09 3kxx h MET 733 CO 0.03 0.68 -0.28 0.00 1.07 0.00 0.00 176.91 178.42 3kxx h ARG 734 N 0.93 0.71 -0.14 1.72 2.47 -0.74 -2.18 114.38 117.17 3kxx h ARG 734 Ca 0.24 -0.31 0.01 0.00 -1.26 0.00 0.00 59.98 58.66 3kxx h ARG 734 Cb 0.03 -0.02 -0.02 0.00 -1.65 0.00 0.00 29.97 28.31 3kxx h ARG 734 CO -0.04 0.91 0.04 -0.44 0.56 0.00 0.00 179.97 181.00 3kxx h ASP 735 N 0.61 0.04 -0.76 7.04 3.32 -0.16 -2.53 116.42 123.98 3kxx h ASP 735 Ca 0.08 0.02 -0.05 0.00 0.02 0.00 0.00 57.03 57.09 3kxx h ASP 735 Cb 0.79 0.01 -0.03 0.00 0.22 0.00 0.00 39.33 40.32 3kxx h ASP 735 CO 0.06 0.04 0.28 0.00 -1.72 0.00 0.00 179.24 177.91 3kxx n TRP 737 N -4.29 0.20 -2.01 0.00 8.01 -0.83 -4.09 117.44 114.43 3kxx n TRP 737 Ca 0.06 -0.13 -0.41 0.00 -1.31 0.00 0.00 57.50 55.72 3kxx n TRP 737 Cb 0.20 -0.16 -0.01 0.00 -2.01 0.00 0.00 31.31 29.33 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 -1.06 2.87 0.11 -5.99 2.46 -0.89 -4.93 115.29 107.85 3kxx s HIS 738 Ca 0.05 1.34 -0.31 0.00 0.47 0.00 0.00 55.06 56.61 3kxx s HIS 738 Cb 0.04 -3.78 -0.12 0.00 -0.13 0.00 0.00 32.58 28.59 3kxx s HIS 738 CO 0.01 -2.24 1.51 0.00 -2.47 0.00 0.00 174.74 171.55 3kxx h ALA 739 N 3.13 -0.87 -2.50 1.58 0.00 -1.90 -3.40 119.26 115.30 3kxx h ALA 739 Ca -0.50 -0.06 -0.53 0.00 0.00 0.00 0.00 54.91 53.82 3kxx h ALA 739 Cb 1.23 0.97 0.01 0.00 0.00 0.00 0.00 17.79 20.01 3kxx h ALA 739 CO 0.64 -1.05 0.62 0.08 0.00 0.00 0.00 179.25 179.54 3kxx s VAL 740 N -5.50 3.81 0.14 0.00 1.01 -1.26 -4.94 120.40 113.66 3kxx s VAL 740 Ca -0.14 1.30 -0.13 0.00 0.00 0.00 0.00 61.98 63.01 3kxx s VAL 740 Cb 0.07 -3.83 0.01 0.00 0.00 0.00 0.00 36.38 32.62 3kxx s VAL 740 CO 0.56 0.10 1.59 1.55 0.00 0.00 0.00 175.10 178.90 3kxx h PRO 741 N 6.83 0.85 0.00 2.72 0.13 -1.97 -2.89 132.00 137.68 3kxx h PRO 741 Ca -0.42 -0.28 -0.00 0.00 -0.87 0.00 0.00 66.00 64.43 3kxx h PRO 741 Cb 1.21 -0.07 -0.00 0.00 0.13 0.00 0.00 31.00 32.27 3kxx h PRO 741 CO 0.83 0.91 -0.01 0.77 -0.23 0.00 0.00 178.00 180.27 3kxx h SER 742 N 0.70 0.00 1.45 1.44 0.02 -1.95 -2.02 113.55 113.19 3kxx h SER 742 Ca 0.13 0.00 -0.03 0.00 -0.84 0.00 0.00 61.79 61.05 3kxx h SER 742 Cb 0.54 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.07 3kxx h SER 742 CO 0.03 0.01 -0.56 1.56 -1.14 0.00 0.00 176.83 176.73 3kxx h GLN 743 N 0.00 0.00 -6.94 3.45 1.08 -1.90 -3.47 115.11 107.34 3kxx h GLN 743 Ca -0.00 0.00 -0.53 0.00 -1.45 0.00 0.00 58.65 56.67 3kxx h GLN 743 Cb 0.22 0.00 0.08 0.00 -0.05 0.00 0.00 27.48 27.74 3kxx h GLN 743 CO 0.00 0.10 0.64 1.03 -0.95 0.00 0.00 178.83 179.65 3kxx s ARG 744 N -3.20 4.04 0.10 1.46 0.52 -0.76 -4.95 118.95 116.15 3kxx s ARG 744 Ca 0.03 2.22 -0.31 0.00 -0.52 0.00 0.00 55.73 57.15 3kxx s ARG 744 Cb 0.07 -2.83 -0.08 0.00 0.52 0.00 0.00 34.95 32.63 3kxx s ARG 744 CO 0.74 -0.46 1.45 -1.25 0.02 0.00 0.00 175.30 175.79 3kxx s PRO 745 N -2.16 4.28 1.04 3.54 0.04 -1.26 -5.00 135.00 135.49 3kxx s PRO 745 Ca 0.55 2.13 -0.12 0.00 0.04 0.00 0.00 61.00 63.61 3kxx s PRO 745 Cb -0.40 -3.32 0.21 0.00 0.04 0.00 0.00 34.50 31.04 3kxx s PRO 745 CO 0.52 -0.52 1.08 0.95 0.04 0.00 0.00 177.00 179.07 3kxx s THR 746 N 1.46 2.11 0.35 1.26 -4.23 -1.26 -4.75 115.64 110.57 3kxx s THR 746 Ca 0.66 0.04 0.10 0.00 -1.18 0.00 0.00 61.69 61.31 3kxx s THR 746 Cb -0.37 -2.12 0.08 0.00 1.34 0.00 0.00 72.50 71.42 3kxx s THR 746 CO 0.30 -0.05 1.79 -0.26 -0.54 0.00 0.00 174.62 175.86 3kxx h PHE 747 N -2.23 0.11 -0.41 3.99 0.04 -1.94 -1.43 116.94 115.07 3kxx h PHE 747 Ca -0.53 -0.02 0.02 0.00 2.80 0.00 0.00 57.97 60.24 3kxx h PHE 747 Cb 1.30 -0.03 -0.03 0.00 2.20 0.00 0.00 35.95 39.40 3kxx h PHE 747 CO 0.38 0.45 0.23 -0.22 -0.60 0.00 0.00 178.31 178.56 3kxx h LYS 748 N 0.08 0.46 -0.28 1.51 3.64 -1.92 -1.15 116.57 118.91 3kxx h LYS 748 Ca 0.01 -0.03 -0.14 0.00 -1.27 0.00 0.00 60.65 59.22 3kxx h LYS 748 Cb 0.70 -0.10 -0.00 0.00 -0.41 0.00 0.00 32.23 32.41 3kxx h LYS 748 CO 0.05 0.30 -0.38 1.96 -2.27 0.00 0.00 179.45 179.12 3kxx h GLN 749 N 0.47 0.74 -0.61 1.90 4.20 -1.87 -2.79 115.11 117.16 3kxx h GLN 749 Ca 0.17 -0.43 0.13 0.00 0.06 0.00 0.00 58.65 58.58 3kxx h GLN 749 Cb 0.03 0.03 -0.03 0.00 0.30 0.00 0.00 27.48 27.81 3kxx h GLN 749 CO -0.09 1.06 0.42 -0.07 -0.67 0.00 0.00 178.83 179.48 3kxx h LEU 750 N 0.49 0.23 -0.06 1.46 3.38 -0.88 -0.56 115.31 119.37 3kxx h LEU 750 Ca 0.03 0.01 -0.16 0.00 0.09 0.00 0.00 57.88 57.85 3kxx h LEU 750 Cb 0.97 -0.04 0.01 0.00 0.09 0.00 0.00 40.66 41.69 3kxx h LEU 750 CO 0.09 0.12 -0.60 0.58 0.09 0.00 0.00 178.44 178.72 3kxx h VAL 751 N 0.25 1.37 0.13 1.22 2.07 -1.08 -2.77 116.25 117.44 3kxx h VAL 751 Ca 0.29 -1.96 -0.01 0.00 0.82 0.00 0.00 66.70 65.85 3kxx h VAL 751 Cb 0.81 2.34 0.00 0.00 -1.52 0.00 0.00 31.29 32.92 3kxx h VAL 751 CO -0.06 0.59 -0.06 -0.33 0.02 0.00 0.00 177.57 177.72 3kxx h GLU 752 N 0.09 -0.17 -0.81 1.57 5.08 -0.88 0.78 114.58 120.23 3kxx h GLU 752 Ca -0.06 0.01 0.20 0.00 -1.00 0.00 0.00 59.36 58.51 3kxx h GLU 752 Cb 1.27 0.04 -0.14 0.00 0.50 0.00 0.00 28.75 30.42 3kxx h GLU 752 CO 0.12 -0.12 0.11 -0.44 -1.00 0.00 0.00 179.01 177.68 3kxx h ASP 753 N -0.18 -0.19 -0.38 1.42 3.32 -1.38 0.24 116.42 119.27 3kxx h ASP 753 Ca -0.02 0.19 -0.09 0.00 0.02 0.00 0.00 57.03 57.14 3kxx h ASP 753 Cb 0.14 0.31 -0.01 0.00 0.22 0.00 0.00 39.33 39.98 3kxx h ASP 753 CO 0.03 -0.16 -0.11 0.25 -1.72 0.00 0.00 179.24 177.53 3kxx h LEU 754 N 0.16 0.75 -1.47 1.55 5.85 -1.45 -0.20 115.31 120.48 3kxx h LEU 754 Ca 0.47 -0.37 0.11 0.00 0.84 0.00 0.00 57.88 58.92 3kxx h LEU 754 Cb 0.88 -0.20 -0.05 0.00 0.37 0.00 0.00 40.66 41.66 3kxx h LEU 754 CO -0.66 0.95 0.48 -0.78 -0.34 0.00 0.00 178.44 178.09 3kxx h ASP 755 N 0.54 0.52 -0.06 1.25 3.58 0.37 0.88 116.42 123.51 3kxx h ASP 755 Ca 0.09 0.02 -0.21 0.00 0.42 0.00 0.00 57.03 57.35 3kxx h ASP 755 Cb 0.63 -0.09 0.01 0.00 1.72 0.00 0.00 39.33 41.60 3kxx h ASP 755 CO 0.04 0.31 -0.77 -0.09 -2.88 0.00 0.00 179.24 175.84 3kxx h ARG 756 N 0.58 0.63 -0.40 0.28 2.43 -0.59 -2.99 114.38 114.33 3kxx h ARG 756 Ca 0.34 -0.60 -0.07 0.00 -0.81 0.00 0.00 59.98 58.84 3kxx h ARG 756 Cb 0.54 0.15 -0.02 0.00 -0.42 0.00 0.00 29.97 30.22 3kxx h ARG 756 CO -0.12 1.21 -0.05 0.82 -1.51 0.00 0.00 179.97 180.32 3kxx h ILE 757 N 0.27 1.23 0.00 1.20 2.04 0.78 -0.62 117.51 122.42 3kxx h ILE 757 Ca -0.08 -0.99 0.00 0.00 1.00 0.00 0.00 64.86 64.79 3kxx h ILE 757 Cb 1.43 0.99 0.00 0.00 -0.74 0.00 0.00 36.82 38.50 3kxx h ILE 757 CO 0.16 0.34 0.00 0.58 0.00 0.00 0.00 178.15 179.23 3kxx h VAL 758 N 0.62 0.00 0.00 1.67 2.07 0.70 -0.74 116.25 120.57 3kxx h VAL 758 Ca 0.12 -0.27 0.00 0.00 0.82 0.00 0.00 66.70 67.37 3kxx h VAL 758 Cb 0.46 1.12 0.00 0.00 -1.52 0.00 0.00 31.29 31.35 3kxx h VAL 758 CO 0.02 0.00 -0.98 0.00 0.02 0.00 0.00 177.57 176.63 3kxx n ALA 759 N -1.95 2.79 0.03 1.67 0.00 -0.29 -3.45 120.51 119.31 3kxx n ALA 759 Ca 0.00 -0.28 -0.01 0.00 0.00 0.00 0.00 53.44 53.15 3kxx n ALA 759 Cb 0.21 -1.08 -0.01 0.00 0.00 0.00 0.00 19.45 18.57 3kxx n ALA 759 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 3kxx h LEU 760 N 0.00 -0.07 0.00 0.00 6.46 -0.55 -3.14 115.31 118.01 3kxx h LEU 760 Ca 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 57.88 57.76 3kxx h LEU 760 Cb 0.89 0.02 0.00 0.00 -0.73 0.00 0.00 40.66 40.84 3kxx h LEU 760 CO 0.00 -0.00 0.00 0.41 -0.62 0.00 0.00 178.44 178.23 3kxx n THR 761 N -2.50 0.91 0.78 1.05 -1.04 -1.17 -5.12 114.28 107.20 3kxx n THR 761 Ca -0.01 0.23 0.06 0.00 -2.04 0.00 0.00 64.05 62.29 3kxx n THR 761 Cb 0.03 -1.12 0.37 0.00 -1.82 0.00 0.00 70.33 67.80 3kxx n THR 761 CO 0.00 0.00 0.00 -0.24 -0.64 0.00 0.00 175.07 174.19