#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxx n SER 461 N 0.00 -2.97 -1.88 4.52 7.64 -1.26 -4.01 113.62 115.66 3kxx n SER 461 Ca 0.00 -0.41 -0.11 0.00 1.01 0.00 0.00 58.87 59.36 3kxx n SER 461 Cb 0.00 -0.93 0.03 0.00 -1.01 0.00 0.00 64.21 62.30 3kxx n SER 461 CO 0.00 0.00 0.00 1.21 -3.01 0.00 0.00 175.04 173.24 3kxx n GLU 462 N -3.22 -3.44 -3.82 1.43 4.07 -1.26 -5.04 120.64 109.37 3kxx n GLU 462 Ca 0.06 0.41 -0.12 0.00 -0.06 0.00 0.00 57.16 57.45 3kxx n GLU 462 Cb 0.51 -4.20 -0.09 0.00 -0.06 0.00 0.00 31.44 27.60 3kxx n GLU 462 CO 0.00 0.00 0.00 -0.47 -0.06 0.00 0.00 177.13 176.60 3kxx s TYR 463 N -3.06 -0.08 0.39 4.31 5.04 -1.26 -5.16 117.35 117.54 3kxx s TYR 463 Ca 0.24 0.10 -0.23 0.00 -2.44 0.00 0.00 57.07 54.74 3kxx s TYR 463 Cb -0.11 0.03 -0.10 0.00 0.35 0.00 0.00 41.96 42.13 3kxx s TYR 463 CO 0.30 -0.32 0.98 -1.83 -1.34 0.00 0.00 175.55 173.34 3kxx s GLU 464 N -1.23 4.29 -0.23 4.97 -1.05 -1.26 -5.05 118.70 119.14 3kxx s GLU 464 Ca -0.13 1.30 -0.13 0.00 -0.15 0.00 0.00 54.97 55.86 3kxx s GLU 464 Cb -0.06 -2.45 -0.05 0.00 -0.44 0.00 0.00 34.13 31.13 3kxx s GLU 464 CO 0.03 0.01 0.25 -0.51 0.95 0.00 0.00 175.26 175.98 3kxx s LEU 465 N -2.72 4.11 0.60 1.83 1.43 -1.26 -5.07 118.68 117.60 3kxx s LEU 465 Ca 0.58 0.24 -0.20 0.00 -1.03 0.00 0.00 54.13 53.72 3kxx s LEU 465 Cb -0.16 -2.26 -0.03 0.00 0.03 0.00 0.00 46.19 43.78 3kxx s LEU 465 CO 0.20 -0.01 1.30 -2.84 0.23 0.00 0.00 176.35 175.24 3kxx s PRO 466 N 1.27 2.86 -0.05 1.29 0.02 -1.26 -4.76 135.00 134.37 3kxx s PRO 466 Ca 0.12 2.07 -0.23 0.00 0.02 0.00 0.00 61.00 62.98 3kxx s PRO 466 Cb -0.14 -2.02 -0.04 0.00 0.02 0.00 0.00 34.50 32.32 3kxx s PRO 466 CO 0.06 -1.36 0.70 -2.00 -0.33 0.00 0.00 177.00 174.08 3kxx s GLU 467 N -3.19 4.44 -0.43 5.54 2.12 -1.26 -4.90 118.70 121.03 3kxx s GLU 467 Ca 0.77 0.90 0.01 0.00 0.36 0.00 0.00 54.97 57.01 3kxx s GLU 467 Cb -0.37 -3.43 0.12 0.00 0.26 0.00 0.00 34.13 30.70 3kxx s GLU 467 CO 0.41 0.11 0.18 0.34 -0.54 0.00 0.00 175.26 175.76 3kxx s ASP 468 N 0.64 4.88 0.45 -1.70 -1.08 -1.26 -4.97 116.67 113.62 3kxx s ASP 468 Ca 0.37 -2.37 0.23 0.00 -0.52 0.00 0.00 52.55 50.26 3kxx s ASP 468 Cb -0.18 -1.72 1.23 0.00 -1.46 0.00 0.00 42.92 40.79 3kxx s ASP 468 CO 0.19 -0.40 1.82 -0.65 0.52 0.00 0.00 175.17 176.65 3kxx h PRO 469 N 7.45 0.27 -0.56 4.34 0.11 -1.96 0.42 132.00 142.08 3kxx h PRO 469 Ca -0.07 -0.02 -0.01 0.00 0.11 0.00 0.00 66.00 66.01 3kxx h PRO 469 Cb 0.99 -0.06 -0.03 0.00 0.11 0.00 0.00 31.00 32.02 3kxx h PRO 469 CO 0.63 0.18 0.31 -0.09 -0.21 0.00 0.00 178.00 178.81 3kxx h ARG 470 N 0.28 0.76 0.00 1.05 9.65 -2.03 -3.27 114.38 120.82 3kxx h ARG 470 Ca 0.53 -0.07 0.00 0.00 -1.10 0.00 0.00 59.98 59.33 3kxx h ARG 470 Cb 1.55 -0.16 0.00 0.00 -1.39 0.00 0.00 29.97 29.98 3kxx h ARG 470 CO -0.17 0.56 -0.21 0.91 2.80 0.00 0.00 179.97 183.85 3kxx n TRP 471 N -4.40 0.00 -1.98 2.20 7.02 -0.49 -5.01 117.44 114.78 3kxx n TRP 471 Ca 0.05 0.00 -0.42 0.00 -1.02 0.00 0.00 57.50 56.11 3kxx n TRP 471 Cb 0.09 -0.01 -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 -2.00 -2.02 0.00 0.00 177.69 173.67 3kxx s GLU 472 N -1.31 4.25 -0.05 -0.99 2.56 0.14 -0.61 118.70 122.68 3kxx s GLU 472 Ca 0.01 2.32 0.03 0.00 0.00 0.00 0.00 54.97 57.33 3kxx s GLU 472 Cb 0.02 -3.12 0.01 0.00 2.00 0.00 0.00 34.13 33.03 3kxx s GLU 472 CO 0.09 -0.49 -0.13 -1.17 -0.56 0.00 0.00 175.26 173.01 3kxx s LEU 473 N 0.14 1.75 -0.12 2.70 2.96 -0.63 -4.86 118.68 120.63 3kxx s LEU 473 Ca 0.63 -0.29 -0.36 0.00 -0.22 0.00 0.00 54.13 53.90 3kxx s LEU 473 Cb -0.42 -0.80 -0.13 0.00 0.50 0.00 0.00 46.19 45.34 3kxx s LEU 473 CO 0.39 0.07 1.82 -2.65 -1.32 0.00 0.00 176.35 174.67 3kxx n PRO 474 N 3.50 1.90 0.14 0.98 -0.02 -1.26 -4.60 135.00 135.64 3kxx n PRO 474 Ca -0.20 0.70 0.19 0.00 -2.02 0.00 0.00 63.50 62.16 3kxx n PRO 474 Cb 0.53 -2.49 0.74 0.00 -0.02 0.00 0.00 33.50 32.26 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 8.45 0.00 -0.00 -0.52 2.43 -1.96 0.61 114.38 123.40 3kxx h ARG 475 Ca -0.48 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 58.69 3kxx h ARG 475 Cb 1.28 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.83 3kxx h ARG 475 CO 0.95 0.00 -0.02 -0.40 -1.51 0.00 0.00 179.97 178.99 3kxx n ASP 476 N -3.51 0.09 -0.55 -3.80 5.68 -1.26 -2.94 116.55 110.26 3kxx n ASP 476 Ca 0.06 -0.41 0.12 0.00 -0.50 0.00 0.00 54.79 54.06 3kxx n ASP 476 Cb 0.60 -0.19 0.13 0.00 -1.14 0.00 0.00 41.12 40.52 3kxx n ASP 476 CO 0.00 0.00 0.00 0.54 -1.33 0.00 0.00 177.20 176.41 3kxx n ARG 477 N -1.16 1.42 -3.82 0.11 5.12 0.21 -4.85 116.66 113.70 3kxx n ARG 477 Ca 0.16 -1.10 -0.36 0.00 -1.93 0.00 0.00 57.85 54.62 3kxx n ARG 477 Cb 0.22 -1.48 -0.13 0.00 -1.16 0.00 0.00 32.46 29.91 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 -2.34 3.60 -0.48 0.55 2.96 -1.15 -0.97 118.68 120.85 3kxx s LEU 478 Ca 0.23 -0.69 -0.12 0.00 -0.22 0.00 0.00 54.13 53.33 3kxx s LEU 478 Cb 0.19 -1.82 0.11 0.00 0.50 0.00 0.00 46.19 45.17 3kxx s LEU 478 CO 0.49 -0.15 0.38 -0.69 -1.32 0.00 0.00 176.35 175.05 3kxx s VAL 479 N 1.46 4.62 0.62 1.68 1.01 -0.59 -4.98 120.40 124.23 3kxx s VAL 479 Ca 0.02 -1.54 -0.18 0.00 0.00 0.00 0.00 61.98 60.28 3kxx s VAL 479 Cb -0.17 -3.94 -0.02 0.00 0.00 0.00 0.00 36.38 32.25 3kxx s VAL 479 CO 0.00 -0.72 1.22 -0.76 0.00 0.00 0.00 175.10 174.84 3kxx s LEU 480 N 1.48 3.59 0.00 3.92 1.43 -1.26 -2.02 118.68 125.81 3kxx s LEU 480 Ca 0.04 2.41 0.00 0.00 -1.03 0.00 0.00 54.13 55.56 3kxx s LEU 480 Cb -0.26 -4.60 0.00 0.00 0.03 0.00 0.00 46.19 41.36 3kxx s LEU 480 CO 0.02 -1.76 0.00 0.61 0.23 0.00 0.00 176.35 175.44 3kxx n GLY 481 N 0.53 5.37 3.77 -3.19 0.00 0.17 -4.91 105.19 106.92 3kxx n GLY 481 Ca 0.14 -1.31 -0.39 0.00 0.00 0.00 0.00 46.02 44.46 3kxx n GLY 481 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kxx s LYS 482 N 2.65 4.35 0.10 1.61 -2.85 -1.25 -4.57 119.74 119.78 3kxx s LYS 482 Ca 0.00 1.82 -0.31 0.00 -1.00 0.00 0.00 55.97 56.48 3kxx s LYS 482 Cb 0.00 -2.91 -0.07 0.00 -2.06 0.00 0.00 37.83 32.78 3kxx s LYS 482 CO 0.00 -0.06 1.38 -1.25 0.10 0.00 0.00 175.35 175.52 3kxx s PRO 483 N -1.92 4.32 -0.09 1.78 0.04 -1.26 -0.93 135.00 136.94 3kxx s PRO 483 Ca 0.51 2.04 -0.11 0.00 0.04 0.00 0.00 61.00 63.48 3kxx s PRO 483 Cb -0.31 -3.30 -0.28 0.00 0.04 0.00 0.00 34.50 30.66 3kxx s PRO 483 CO 0.40 -0.44 0.51 -0.07 0.04 0.00 0.00 177.00 177.44 3kxx h LEU 484 N 6.99 0.47 -7.95 -3.56 3.38 -0.81 -3.46 115.31 110.36 3kxx h LEU 484 Ca -0.42 -0.91 -0.10 0.00 0.09 0.00 0.00 57.88 56.55 3kxx h LEU 484 Cb 1.21 -0.15 -0.14 0.00 0.09 0.00 0.00 40.66 41.67 3kxx h LEU 484 CO 0.86 1.77 -0.40 -0.83 0.09 0.00 0.00 178.44 179.93 3kxx s GLY 485 N -5.24 0.28 -0.19 0.83 0.00 -0.43 -4.99 107.32 97.58 3kxx s GLY 485 Ca -0.20 -0.79 -0.14 0.00 0.00 0.00 0.00 44.72 43.59 3kxx s GLY 485 CO 0.79 -0.89 0.48 1.85 0.00 0.00 0.00 173.10 175.33 3kxx s GLU 486 N -3.90 0.52 0.00 2.90 2.12 -1.26 -0.68 118.70 118.40 3kxx s GLU 486 Ca 0.09 0.76 0.00 0.00 0.36 0.00 0.00 54.97 56.18 3kxx s GLU 486 Cb 0.05 0.17 0.00 0.00 0.26 0.00 0.00 34.13 34.61 3kxx s GLU 486 CO -0.07 -0.10 0.00 0.41 -0.54 0.00 0.00 175.26 174.95 3kxx n GLY 487 N 3.40 3.40 0.07 -1.50 0.00 -0.07 -5.00 105.19 105.49 3kxx n GLY 487 Ca -0.17 -0.56 -0.13 0.00 0.00 0.00 0.00 46.02 45.16 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 1.95 -0.03 -0.37 4.61 0.00 -2.03 -3.29 119.26 120.09 3kxx h ALA 488 Ca 0.00 -0.28 0.07 0.00 0.00 0.00 0.00 54.91 54.70 3kxx h ALA 488 Cb 0.00 0.01 -0.07 0.00 0.00 0.00 0.00 17.79 17.73 3kxx h ALA 488 CO 0.00 -0.23 -0.09 0.35 0.00 0.00 0.00 179.25 179.29 3kxx h PHE 489 N -0.62 -0.18 0.00 0.00 3.57 -1.97 -3.49 116.94 114.25 3kxx h PHE 489 Ca -0.00 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.53 3kxx h PHE 489 Cb 0.58 0.14 0.00 0.00 2.79 0.00 0.00 35.95 39.46 3kxx h PHE 489 CO 0.12 -0.15 0.00 0.41 -2.23 0.00 0.00 178.31 176.46 3kxx n GLY 490 N -1.29 -0.58 3.11 2.40 0.00 -1.24 -4.72 105.19 102.87 3kxx n GLY 490 Ca 0.02 -0.70 -0.23 0.00 0.00 0.00 0.00 46.02 45.11 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 -1.09 1.20 -0.21 1.61 -2.07 -0.88 -0.89 119.66 117.33 3kxx s GLN 491 Ca 0.00 -0.51 -0.05 0.00 -1.82 0.00 0.00 55.36 52.98 3kxx s GLN 491 Cb 0.00 -1.15 -0.02 0.00 -1.09 0.00 0.00 33.01 30.75 3kxx s GLN 491 CO 0.00 0.30 -0.01 0.08 -1.32 0.00 0.00 175.29 174.34 3kxx s VAL 492 N -0.29 3.80 0.02 3.63 1.01 0.15 -2.36 120.40 126.35 3kxx s VAL 492 Ca 0.05 -0.36 0.06 0.00 0.00 0.00 0.00 61.98 61.72 3kxx s VAL 492 Cb -0.06 -2.72 -0.03 0.00 0.00 0.00 0.00 36.38 33.57 3kxx s VAL 492 CO -0.00 0.42 -0.15 0.68 0.00 0.00 0.00 175.10 176.05 3kxx s VAL 493 N 1.15 3.02 0.33 2.92 -7.23 -0.26 -0.09 120.40 120.24 3kxx s VAL 493 Ca 0.03 -1.01 -0.27 0.00 -1.81 0.00 0.00 61.98 58.92 3kxx s VAL 493 Cb -0.14 -2.26 -0.09 0.00 0.56 0.00 0.00 36.38 34.44 3kxx s VAL 493 CO 0.01 0.40 1.02 -0.22 -0.31 0.00 0.00 175.10 176.00 3kxx s LEU 494 N -1.30 4.35 0.00 1.32 2.96 -0.11 -0.78 118.68 125.12 3kxx s LEU 494 Ca 0.15 2.03 -0.14 0.00 -0.22 0.00 0.00 54.13 55.95 3kxx s LEU 494 Cb -0.11 -3.94 0.06 0.00 0.50 0.00 0.00 46.19 42.70 3kxx s LEU 494 CO 0.05 -0.22 0.77 0.00 -1.32 0.00 0.00 176.35 175.63 3kxx n ALA 495 N 0.59 -1.70 -3.65 5.97 0.00 -0.56 0.44 120.51 121.61 3kxx n ALA 495 Ca 0.02 -1.29 -0.23 0.00 0.00 0.00 0.00 53.44 51.94 3kxx n ALA 495 Cb 0.48 1.03 -0.17 0.00 0.00 0.00 0.00 19.45 20.79 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 -2.13 1.16 -0.06 0.00 2.02 -0.86 0.18 118.70 119.01 3kxx s GLU 496 Ca 0.17 -0.19 -0.03 0.00 0.02 0.00 0.00 54.97 54.93 3kxx s GLU 496 Cb -0.05 -1.14 -0.04 0.00 0.10 0.00 0.00 34.13 33.00 3kxx s GLU 496 CO 0.12 -0.11 0.10 0.00 0.02 0.00 0.00 175.26 175.39 3kxx s ALA 497 N 1.11 3.67 -0.31 5.21 0.00 -0.14 -1.54 121.76 129.76 3kxx s ALA 497 Ca -0.07 -0.76 -0.07 0.00 0.00 0.00 0.00 51.96 51.06 3kxx s ALA 497 Cb -0.14 -1.73 0.02 0.00 0.00 0.00 0.00 23.12 21.27 3kxx s ALA 497 CO -0.01 0.65 0.08 0.42 0.00 0.00 0.00 175.76 176.91 3kxx s ILE 498 N -1.09 3.88 -0.13 0.00 1.01 -0.14 -1.07 121.20 123.66 3kxx s ILE 498 Ca 0.19 -0.84 -0.00 0.00 0.00 0.00 0.00 60.65 60.00 3kxx s ILE 498 Cb -0.12 -3.06 0.00 0.00 0.01 0.00 0.00 42.46 39.29 3kxx s ILE 498 CO 0.09 0.00 0.11 0.61 0.00 0.00 0.00 174.94 175.75 3kxx n GLY 499 N 4.85 0.50 0.31 6.18 0.00 -1.07 -4.88 105.19 111.08 3kxx n GLY 499 Ca -0.14 -0.47 0.00 0.00 0.00 0.00 0.00 46.02 45.41 3kxx n GLY 499 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 3kxx h LEU 500 N -0.23 0.69 -9.17 0.99 3.38 -1.80 -3.40 115.31 105.78 3kxx h LEU 500 Ca -0.06 -0.07 -0.61 0.00 0.09 0.00 0.00 57.88 57.23 3kxx h LEU 500 Cb 1.04 -0.18 -0.14 0.00 0.09 0.00 0.00 40.66 41.47 3kxx h LEU 500 CO 0.06 0.59 -0.51 -0.62 0.09 0.00 0.00 178.44 178.05 3kxx s ASP 501 N -6.56 6.08 0.35 -0.43 2.15 -1.26 -5.00 116.67 112.01 3kxx s ASP 501 Ca -0.09 0.16 0.10 0.00 0.43 0.00 0.00 52.55 53.15 3kxx s ASP 501 Cb 0.17 -2.08 0.86 0.00 -0.30 0.00 0.00 42.92 41.58 3kxx s ASP 501 CO 0.77 0.13 1.83 0.11 -0.17 0.00 0.00 175.17 177.84 3kxx h LYS 502 N 7.00 0.62 -0.49 4.34 1.57 -2.02 -1.75 116.57 125.84 3kxx h LYS 502 Ca -0.39 -0.04 -0.09 0.00 -1.87 0.00 0.00 60.65 58.25 3kxx h LYS 502 Cb 1.16 -0.14 -0.02 0.00 0.08 0.00 0.00 32.23 33.31 3kxx h LYS 502 CO 0.71 0.41 -0.06 0.22 -0.57 0.00 0.00 179.45 180.17 3kxx h ASP 503 N 0.64 0.91 -3.78 0.86 1.82 -1.94 -3.36 116.42 111.57 3kxx h ASP 503 Ca 0.51 -0.34 -0.74 0.00 -0.39 0.00 0.00 57.03 56.08 3kxx h ASP 503 Cb 0.94 -0.25 -0.32 0.00 0.68 0.00 0.00 39.33 40.39 3kxx h ASP 503 CO -0.27 1.03 -0.05 -0.54 -1.61 0.00 0.00 179.24 177.80 3kxx s LYS 504 N -4.90 3.28 0.25 0.28 1.02 -0.66 -4.87 119.74 114.13 3kxx s LYS 504 Ca -0.12 -2.81 0.25 0.00 0.02 0.00 0.00 55.97 53.31 3kxx s LYS 504 Cb 0.12 -4.10 0.52 0.00 -0.52 0.00 0.00 37.83 33.84 3kxx s LYS 504 CO 0.84 -1.24 1.57 -1.00 -0.92 0.00 0.00 175.35 174.60 3kxx h PRO 505 N 6.92 0.00 -0.51 -1.68 0.13 -1.72 -3.27 132.00 131.87 3kxx h PRO 505 Ca 0.09 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.22 3kxx h PRO 505 Cb 0.93 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.06 3kxx h PRO 505 CO 0.80 0.00 0.00 0.09 -0.23 0.00 0.00 178.00 178.66 3kxx n ASN 506 N -2.49 3.38 -4.65 1.44 3.02 -1.26 -3.82 115.26 110.88 3kxx n ASN 506 Ca 0.04 -1.98 -0.37 0.00 -0.03 0.00 0.00 54.58 52.24 3kxx n ASN 506 Cb 0.47 -0.34 -0.10 0.00 -0.61 0.00 0.00 39.78 39.20 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 -1.03 4.05 0.03 3.52 6.06 -1.23 -4.96 118.95 125.40 3kxx s ARG 507 Ca 0.35 -0.27 -0.20 0.00 -2.50 0.00 0.00 55.73 53.11 3kxx s ARG 507 Cb 0.19 -3.56 -0.06 0.00 0.06 0.00 0.00 34.95 31.58 3kxx s ARG 507 CO 0.24 0.03 0.58 0.08 -2.50 0.00 0.00 175.30 173.73 3kxx s VAL 508 N 1.16 4.83 -0.13 7.11 1.01 -1.26 -2.59 120.40 130.52 3kxx s VAL 508 Ca 0.07 1.22 0.01 0.00 0.00 0.00 0.00 61.98 63.28 3kxx s VAL 508 Cb -0.14 -3.91 0.02 0.00 0.00 0.00 0.00 36.38 32.35 3kxx s VAL 508 CO 0.05 0.49 -0.13 -0.89 0.00 0.00 0.00 175.10 174.63 3kxx s THR 509 N -0.65 1.40 -0.09 3.92 2.01 -0.23 -4.96 115.64 117.03 3kxx s THR 509 Ca 0.30 -0.54 -0.30 0.00 0.31 0.00 0.00 61.69 61.46 3kxx s THR 509 Cb -0.19 -1.33 -0.04 0.00 0.01 0.00 0.00 72.50 70.96 3kxx s THR 509 CO 0.18 0.43 1.41 -0.75 -0.69 0.00 0.00 174.62 175.20 3kxx s LYS 510 N 1.40 4.23 0.30 4.92 2.20 -1.26 -0.97 119.74 130.56 3kxx s LYS 510 Ca 0.02 1.89 0.03 0.00 -0.36 0.00 0.00 55.97 57.54 3kxx s LYS 510 Cb -0.13 -3.78 -0.01 0.00 -1.51 0.00 0.00 37.83 32.39 3kxx s LYS 510 CO -0.07 -0.71 0.09 1.33 -0.36 0.00 0.00 175.35 175.63 3kxx n VAL 511 N 5.22 0.00 -4.82 4.02 0.24 0.13 -4.40 118.33 118.72 3kxx n VAL 511 Ca 0.15 -1.71 -0.29 0.00 -2.04 0.00 0.00 64.34 60.45 3kxx n VAL 511 Cb 0.44 0.58 -0.17 0.00 -1.47 0.00 0.00 33.84 33.22 3kxx n VAL 511 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3kxx s ALA 512 N -2.77 1.75 -0.12 2.33 0.00 -0.70 -1.50 121.76 120.75 3kxx s ALA 512 Ca 0.13 -0.73 -0.03 0.00 0.00 0.00 0.00 51.96 51.33 3kxx s ALA 512 Cb 0.01 -0.73 -0.03 0.00 0.00 0.00 0.00 23.12 22.36 3kxx s ALA 512 CO 0.09 0.14 -0.01 0.08 0.00 0.00 0.00 175.76 176.06 3kxx s VAL 513 N 0.60 4.17 -0.22 0.00 1.01 0.04 -1.18 120.40 124.81 3kxx s VAL 513 Ca -0.15 -0.28 -0.05 0.00 0.00 0.00 0.00 61.98 61.50 3kxx s VAL 513 Cb -0.17 -2.79 -0.02 0.00 0.00 0.00 0.00 36.38 33.40 3kxx s VAL 513 CO 0.05 0.55 0.01 -0.54 0.00 0.00 0.00 175.10 175.16 3kxx s LYS 514 N -0.28 3.56 0.22 2.72 1.02 0.14 -1.10 119.74 126.02 3kxx s LYS 514 Ca 0.06 -0.54 -0.00 0.00 0.02 0.00 0.00 55.97 55.51 3kxx s LYS 514 Cb -0.12 -3.12 -0.04 0.00 -0.52 0.00 0.00 37.83 34.02 3kxx s LYS 514 CO 0.02 -0.09 0.13 0.00 -0.92 0.00 0.00 175.35 174.49 3kxx s MET 515 N 1.28 1.27 0.88 1.68 0.23 -1.00 -1.83 119.30 121.82 3kxx s MET 515 Ca 0.04 -1.68 -0.11 0.00 -1.03 0.00 0.00 55.69 52.91 3kxx s MET 515 Cb -0.15 0.15 0.18 0.00 -1.53 0.00 0.00 34.83 33.48 3kxx s MET 515 CO 0.01 -0.38 1.22 -0.51 -2.03 0.00 0.00 175.02 173.33 3kxx s LEU 516 N -3.20 2.81 0.42 0.18 1.43 -1.26 -2.06 118.68 116.98 3kxx s LEU 516 Ca 0.39 0.02 0.08 0.00 -1.03 0.00 0.00 54.13 53.59 3kxx s LEU 516 Cb 0.07 -2.15 -0.03 0.00 0.03 0.00 0.00 46.19 44.12 3kxx s LEU 516 CO 0.13 -2.46 0.34 -0.54 0.23 0.00 0.00 176.35 174.04 3kxx s LYS 517 N -5.64 2.47 0.28 1.70 1.02 -1.26 -4.52 119.74 113.79 3kxx s LYS 517 Ca 0.72 -1.61 0.02 0.00 0.02 0.00 0.00 55.97 55.13 3kxx s LYS 517 Cb -0.04 -2.29 0.65 0.00 -0.52 0.00 0.00 37.83 35.62 3kxx s LYS 517 CO 0.50 -0.18 1.75 0.77 -0.92 0.00 0.00 175.35 177.27 3kxx h SER 518 N 1.11 0.58 -2.32 2.83 0.02 -2.02 -2.98 113.55 110.77 3kxx h SER 518 Ca -0.42 0.11 -0.64 0.00 -0.84 0.00 0.00 61.79 60.00 3kxx h SER 518 Cb 1.26 0.02 -0.39 0.00 0.14 0.00 0.00 62.40 63.43 3kxx h SER 518 CO 0.60 0.19 -0.32 -0.90 -1.14 0.00 0.00 176.83 175.27 3kxx n ASP 519 N -4.87 4.46 -4.92 3.07 3.85 -1.26 -5.06 116.55 111.82 3kxx n ASP 519 Ca 0.20 -3.49 -0.27 0.00 -0.71 0.00 0.00 54.79 50.52 3kxx n ASP 519 Cb 0.53 -0.77 -0.02 0.00 -1.35 0.00 0.00 41.12 39.51 3kxx n ASP 519 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.20 176.19 3kxx s ALA 520 N -2.77 3.63 0.35 2.12 0.00 -1.13 -5.10 121.76 118.86 3kxx s ALA 520 Ca 0.40 -0.66 0.04 0.00 0.00 0.00 0.00 51.96 51.75 3kxx s ALA 520 Cb 0.16 -2.27 -0.01 0.00 0.00 0.00 0.00 23.12 21.00 3kxx s ALA 520 CO -0.02 0.12 0.51 0.95 0.00 0.00 0.00 175.76 177.33 3kxx s THR 521 N -2.21 4.24 0.34 0.00 -4.23 -1.26 -4.97 115.64 107.55 3kxx s THR 521 Ca 0.43 -0.84 0.02 0.00 -1.18 0.00 0.00 61.69 60.12 3kxx s THR 521 Cb -0.10 -3.50 0.27 0.00 1.34 0.00 0.00 72.50 70.50 3kxx s THR 521 CO 0.33 -0.24 1.98 -0.33 -0.54 0.00 0.00 174.62 175.82 3kxx h GLU 522 N 0.79 0.89 -0.08 3.99 5.08 -2.00 -0.61 114.58 122.65 3kxx h GLU 522 Ca -0.47 -0.05 -0.11 0.00 -1.00 0.00 0.00 59.36 57.73 3kxx h GLU 522 Cb 1.25 -0.20 -0.01 0.00 0.50 0.00 0.00 28.75 30.29 3kxx h GLU 522 CO 0.55 0.59 -0.44 -0.22 -1.00 0.00 0.00 179.01 178.49 3kxx h LYS 523 N 0.92 0.18 -0.39 2.33 3.64 -1.98 -0.99 116.57 120.27 3kxx h LYS 523 Ca 0.28 -0.09 -0.03 0.00 -1.27 0.00 0.00 60.65 59.54 3kxx h LYS 523 Cb -0.00 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 31.80 3kxx h LYS 523 CO -0.07 0.59 0.10 -0.44 -2.27 0.00 0.00 179.45 177.36 3kxx h ASP 524 N 0.15 0.52 -0.06 4.20 3.32 -1.46 0.16 116.42 123.25 3kxx h ASP 524 Ca 0.01 -0.07 -0.24 0.00 0.02 0.00 0.00 57.03 56.75 3kxx h ASP 524 Cb 0.84 -0.13 0.02 0.00 0.22 0.00 0.00 39.33 40.28 3kxx h ASP 524 CO 0.07 0.52 -0.90 0.25 -1.72 0.00 0.00 179.24 177.45 3kxx h LEU 525 N 0.56 0.90 -0.43 1.55 5.85 -1.02 -2.76 115.31 119.96 3kxx h LEU 525 Ca 0.13 -0.69 -0.02 0.00 0.84 0.00 0.00 57.88 58.14 3kxx h LEU 525 Cb 0.21 -0.27 -0.02 0.00 0.37 0.00 0.00 40.66 40.94 3kxx h LEU 525 CO -0.00 1.47 0.20 0.77 -0.34 0.00 0.00 178.44 180.53 3kxx h SER 526 N 0.42 0.57 -0.11 1.25 4.64 -0.50 0.21 113.55 120.03 3kxx h SER 526 Ca -0.10 -0.14 -0.01 0.00 -0.47 0.00 0.00 61.79 61.08 3kxx h SER 526 Cb 1.55 -0.15 -0.01 0.00 -0.31 0.00 0.00 62.40 63.49 3kxx h SER 526 CO 0.18 0.55 0.06 0.44 -0.87 0.00 0.00 176.83 177.19 3kxx h ASP 527 N 0.56 0.17 -0.00 4.97 5.19 -0.75 0.34 116.42 126.90 3kxx h ASP 527 Ca 0.15 -0.01 -0.05 0.00 -0.62 0.00 0.00 57.03 56.49 3kxx h ASP 527 Cb 0.14 -0.04 0.00 0.00 0.18 0.00 0.00 39.33 39.61 3kxx h ASP 527 CO -0.02 0.16 -0.21 0.25 -3.12 0.00 0.00 179.24 176.31 3kxx h LEU 528 N 0.20 0.19 -1.41 1.55 5.85 -1.08 -1.19 115.31 119.42 3kxx h LEU 528 Ca 0.05 -0.77 -0.01 0.00 0.84 0.00 0.00 57.88 57.99 3kxx h LEU 528 Cb 0.04 -0.06 -0.02 0.00 0.37 0.00 0.00 40.66 40.99 3kxx h LEU 528 CO -0.01 0.94 0.25 0.40 -0.34 0.00 0.00 178.44 179.68 3kxx h ILE 529 N -0.54 1.15 -0.10 4.05 5.03 -0.56 -2.51 117.51 124.03 3kxx h ILE 529 Ca -0.03 -0.40 -0.03 0.00 -0.12 0.00 0.00 64.86 64.29 3kxx h ILE 529 Cb 0.97 0.53 -0.00 0.00 -3.03 0.00 0.00 36.82 35.28 3kxx h ILE 529 CO 0.04 0.17 -0.06 -1.28 -0.68 0.00 0.00 178.15 176.34 3kxx h SER 530 N 0.65 0.22 -0.82 1.72 0.87 -0.33 -2.47 113.55 113.40 3kxx h SER 530 Ca 0.17 -0.43 0.07 0.00 -1.23 0.00 0.00 61.79 60.37 3kxx h SER 530 Cb 0.04 -0.06 -0.05 0.00 -0.44 0.00 0.00 62.40 61.88 3kxx h SER 530 CO -0.03 0.61 0.53 -0.08 -0.53 0.00 0.00 176.83 177.33 3kxx h GLU 531 N -0.17 0.83 0.29 2.24 4.81 -0.96 0.17 114.58 121.80 3kxx h GLU 531 Ca 0.02 -0.05 -0.01 0.00 -0.13 0.00 0.00 59.36 59.19 3kxx h GLU 531 Cb 0.53 -0.19 0.00 0.00 0.63 0.00 0.00 28.75 29.72 3kxx h GLU 531 CO 0.02 0.55 -0.14 1.98 -0.73 0.00 0.00 179.01 180.69 3kxx h MET 532 N 0.86 -0.38 -0.34 1.92 4.05 -1.36 -1.70 114.93 117.99 3kxx h MET 532 Ca 0.36 0.03 -0.05 0.00 -0.28 0.00 0.00 59.70 59.76 3kxx h MET 532 Cb 0.28 0.09 -0.02 0.00 -0.80 0.00 0.00 31.60 31.15 3kxx h MET 532 CO -0.13 -0.08 0.00 0.93 0.23 0.00 0.00 176.91 177.86 3kxx h GLU 533 N -0.68 0.52 -0.32 0.39 4.39 -1.10 -2.64 114.58 115.13 3kxx h GLU 533 Ca -0.04 -0.11 -0.04 0.00 0.34 0.00 0.00 59.36 59.51 3kxx h GLU 533 Cb 0.47 -0.08 -0.01 0.00 -0.10 0.00 0.00 28.75 29.04 3kxx h GLU 533 CO 0.07 0.55 0.06 1.98 -1.16 0.00 0.00 179.01 180.51 3kxx h MET 534 N 0.50 0.53 0.00 2.33 4.05 -0.61 -2.55 114.93 119.17 3kxx h MET 534 Ca 0.11 -0.13 0.00 0.00 -0.28 0.00 0.00 59.70 59.39 3kxx h MET 534 Cb 0.32 -0.06 0.00 0.00 -0.80 0.00 0.00 31.60 31.06 3kxx h MET 534 CO 0.01 0.60 0.00 -1.33 0.23 0.00 0.00 176.91 176.42 3kxx n MET 535 N -4.62 0.12 0.07 0.39 2.81 -0.65 -1.89 117.12 113.35 3kxx n MET 535 Ca -0.02 0.46 -0.21 0.00 -1.81 0.00 0.00 57.70 56.12 3kxx n MET 535 Cb 0.21 -1.77 -0.15 0.00 -0.71 0.00 0.00 33.22 30.79 3kxx n MET 535 CO 0.00 0.00 0.00 0.87 1.51 0.00 0.00 175.97 178.35 3kxx h LYS 536 N 0.00 0.36 0.02 0.03 1.57 -1.25 -3.26 116.57 114.04 3kxx h LYS 536 Ca 0.00 -0.62 -0.00 0.00 -1.87 0.00 0.00 60.65 58.16 3kxx h LYS 536 Cb 0.19 0.23 0.00 0.00 0.08 0.00 0.00 32.23 32.74 3kxx h LYS 536 CO 0.00 1.30 -0.01 0.52 -0.57 0.00 0.00 179.45 180.69 3kxx h MET 537 N -0.23 -0.02 -1.00 3.15 2.86 -1.32 -3.15 114.93 115.22 3kxx h MET 537 Ca -0.19 0.00 0.28 0.00 -2.06 0.00 0.00 59.70 57.73 3kxx h MET 537 Cb 1.80 0.01 -0.13 0.00 0.06 0.00 0.00 31.60 33.33 3kxx h MET 537 CO 0.18 0.31 0.57 0.82 1.06 0.00 0.00 176.91 179.85 3kxx h ILE 538 N -0.36 0.43 0.00 -1.22 2.04 -1.52 -3.48 117.51 113.41 3kxx h ILE 538 Ca -0.00 -0.16 0.00 0.00 1.00 0.00 0.00 64.86 65.70 3kxx h ILE 538 Cb 0.34 -0.07 0.00 0.00 -0.74 0.00 0.00 36.82 36.35 3kxx h ILE 538 CO 0.00 0.08 0.00 0.61 0.00 0.00 0.00 178.15 178.85 3kxx n GLY 539 N -1.30 -1.20 3.11 5.37 0.00 -1.19 -4.93 105.19 105.04 3kxx n GLY 539 Ca 0.29 -1.80 -0.30 0.00 0.00 0.00 0.00 46.02 44.21 3kxx n GLY 539 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kxx s LYS 540 N 0.00 2.53 0.04 1.61 -2.85 -1.26 -4.82 119.74 114.99 3kxx s LYS 540 Ca 0.00 -0.68 0.00 0.00 -1.00 0.00 0.00 55.97 54.30 3kxx s LYS 540 Cb 0.00 -2.08 -0.03 0.00 -2.06 0.00 0.00 37.83 33.67 3kxx s LYS 540 CO 0.00 -0.02 -0.04 -1.58 0.10 0.00 0.00 175.35 173.81 3kxx s HIS 541 N 0.86 0.46 0.44 1.78 2.46 -1.26 -5.06 115.29 114.97 3kxx s HIS 541 Ca -0.08 -0.66 0.22 0.00 0.47 0.00 0.00 55.06 55.01 3kxx s HIS 541 Cb -0.15 -0.31 1.30 0.00 -0.13 0.00 0.00 32.58 33.29 3kxx s HIS 541 CO -0.00 -0.20 2.05 -0.22 -2.47 0.00 0.00 174.74 173.90 3kxx h LYS 542 N 4.19 0.00 -0.89 2.88 3.64 -1.99 -3.04 116.57 121.36 3kxx h LYS 542 Ca -0.34 0.00 -0.60 0.00 -1.27 0.00 0.00 60.65 58.45 3kxx h LYS 542 Cb 1.19 0.00 -0.32 0.00 -0.41 0.00 0.00 32.23 32.70 3kxx h LYS 542 CO 0.48 0.14 0.34 0.09 -2.27 0.00 0.00 179.45 178.22 3kxx n ASN 543 N -3.92 6.30 -3.75 4.20 4.13 -1.26 -4.79 115.26 116.16 3kxx n ASN 543 Ca -0.02 -3.77 -0.13 0.00 1.68 0.00 0.00 54.58 52.34 3kxx n ASN 543 Cb 0.23 -0.77 -0.08 0.00 -1.54 0.00 0.00 39.78 37.62 3kxx n ASN 543 CO 0.00 0.00 0.00 0.27 0.28 0.00 0.00 177.26 177.81 3kxx s ILE 544 N -4.54 0.06 -0.85 2.41 -4.36 -1.15 -1.85 121.20 110.93 3kxx s ILE 544 Ca 0.59 -0.53 -0.25 0.00 -0.26 0.00 0.00 60.65 60.20 3kxx s ILE 544 Cb 0.47 -0.75 0.03 0.00 1.25 0.00 0.00 42.46 43.47 3kxx s ILE 544 CO 0.01 -0.29 1.41 -0.63 0.24 0.00 0.00 174.94 175.68 3kxx s ILE 545 N -1.77 3.76 0.56 8.37 -1.09 0.22 -4.76 121.20 126.49 3kxx s ILE 545 Ca -0.10 -0.09 -0.20 0.00 -2.23 0.00 0.00 60.65 58.03 3kxx s ILE 545 Cb -0.03 -4.87 -0.04 0.00 -1.58 0.00 0.00 42.46 35.93 3kxx s ILE 545 CO 0.02 -1.79 1.25 0.20 -1.23 0.00 0.00 174.94 173.39 3kxx s ASN 546 N 4.69 5.30 0.12 3.58 -0.87 -1.26 -4.71 114.94 121.78 3kxx s ASN 546 Ca 0.43 2.51 -0.29 0.00 -1.57 0.00 0.00 52.86 53.94 3kxx s ASN 546 Cb -0.05 -2.61 -0.06 0.00 -0.02 0.00 0.00 41.25 38.50 3kxx s ASN 546 CO 0.05 -1.53 0.92 -0.22 -2.57 0.00 0.00 177.10 173.75 3kxx s LEU 547 N -3.79 4.52 -0.00 0.60 2.96 -1.26 -1.99 118.68 119.72 3kxx s LEU 547 Ca 0.74 1.76 0.09 0.00 -0.22 0.00 0.00 54.13 56.50 3kxx s LEU 547 Cb -0.34 -3.52 -0.11 0.00 0.50 0.00 0.00 46.19 42.72 3kxx s LEU 547 CO 0.38 -0.01 0.31 0.18 -1.32 0.00 0.00 176.35 175.89 3kxx n LEU 548 N 2.56 0.26 0.00 -0.68 4.77 0.69 -4.95 117.00 119.65 3kxx n LEU 548 Ca 0.01 -0.31 0.00 0.00 -0.03 0.00 0.00 56.01 55.67 3kxx n LEU 548 Cb 0.49 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.58 3kxx n LEU 548 CO 0.50 0.06 0.00 0.61 -1.33 0.00 0.00 177.39 177.24 3kxx n GLY 549 N 1.50 0.53 3.44 -0.72 0.00 -1.11 -4.99 105.19 103.84 3kxx n GLY 549 Ca 0.00 -1.46 -0.14 0.00 0.00 0.00 0.00 46.02 44.42 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 -1.77 -1.58 -0.32 4.61 0.00 0.22 -0.57 121.76 122.34 3kxx s ALA 550 Ca 0.00 0.75 0.01 0.00 0.00 0.00 0.00 51.96 52.72 3kxx s ALA 550 Cb 0.00 0.52 0.08 0.00 0.00 0.00 0.00 23.12 23.72 3kxx s ALA 550 CO 0.00 -0.60 0.02 0.00 0.00 0.00 0.00 175.76 175.18 3kxx n THR 552 N 4.46 0.00 -0.14 0.00 -2.24 -1.26 -1.52 114.28 113.58 3kxx n THR 552 Ca -0.07 0.00 -0.05 0.00 -2.27 0.00 0.00 64.05 61.66 3kxx n THR 552 Cb 0.42 -0.59 0.01 0.00 -2.10 0.00 0.00 70.33 68.08 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 -0.14 -4.14 -0.78 1.08 -1.90 -3.42 115.11 105.80 3kxx h GLN 553 Ca 0.00 0.01 -0.38 0.00 -1.45 0.00 0.00 58.65 56.83 3kxx h GLN 553 Cb 0.89 0.03 -0.32 0.00 -0.05 0.00 0.00 27.48 28.03 3kxx h GLN 553 CO 0.00 -0.09 -0.77 0.34 -0.95 0.00 0.00 178.83 177.36 3kxx s ASP 554 N -5.13 0.82 0.00 1.46 -1.08 -1.26 -5.00 116.67 106.48 3kxx s ASP 554 Ca -0.14 -0.12 0.00 0.00 -0.52 0.00 0.00 52.55 51.77 3kxx s ASP 554 Cb 0.15 -0.31 0.00 0.00 -1.46 0.00 0.00 42.92 41.30 3kxx s ASP 554 CO 0.70 -0.01 0.00 0.61 0.52 0.00 0.00 175.17 176.99 3kxx n GLY 555 N 3.66 -1.80 3.77 2.66 0.00 -1.26 -4.97 105.19 107.25 3kxx n GLY 555 Ca -0.22 -1.86 -0.37 0.00 0.00 0.00 0.00 46.02 43.57 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 3.70 -0.14 1.61 0.04 -1.26 -4.94 135.00 134.01 3kxx s PRO 556 Ca 0.00 1.79 -0.29 0.00 0.04 0.00 0.00 61.00 62.53 3kxx s PRO 556 Cb 0.00 -2.38 -0.02 0.00 0.04 0.00 0.00 34.50 32.14 3kxx s PRO 556 CO 0.00 -0.60 1.33 -1.17 0.04 0.00 0.00 177.00 176.60 3kxx s LEU 557 N -3.09 4.21 -0.17 -3.56 2.96 -1.26 -4.69 118.68 113.08 3kxx s LEU 557 Ca 0.64 1.81 0.01 0.00 -0.22 0.00 0.00 54.13 56.37 3kxx s LEU 557 Cb -0.29 -3.54 0.01 0.00 0.50 0.00 0.00 46.19 42.87 3kxx s LEU 557 CO 0.35 -0.78 -0.18 -0.31 -1.32 0.00 0.00 176.35 174.11 3kxx s TYR 558 N 3.51 2.78 -0.36 5.38 4.12 -0.57 -4.47 117.35 127.73 3kxx s TYR 558 Ca 0.58 -1.39 -0.08 0.00 0.02 0.00 0.00 57.07 56.20 3kxx s TYR 558 Cb -0.24 -1.92 0.04 0.00 -1.52 0.00 0.00 41.96 38.33 3kxx s TYR 558 CO 0.18 -0.68 0.16 0.08 0.02 0.00 0.00 175.55 175.32 3kxx s VAL 559 N 1.13 4.08 -0.22 0.71 1.01 -0.76 -1.30 120.40 125.05 3kxx s VAL 559 Ca 0.01 -1.12 -0.19 0.00 0.00 0.00 0.00 61.98 60.68 3kxx s VAL 559 Cb -0.14 -3.34 -0.03 0.00 0.00 0.00 0.00 36.38 32.87 3kxx s VAL 559 CO -0.07 -0.26 0.57 -0.63 0.00 0.00 0.00 175.10 174.71 3kxx s ILE 560 N 1.45 5.05 0.31 2.22 1.01 0.26 -0.69 121.20 130.82 3kxx s ILE 560 Ca 0.00 1.04 0.03 0.00 0.00 0.00 0.00 60.65 61.73 3kxx s ILE 560 Cb -0.20 -3.89 -0.04 0.00 0.01 0.00 0.00 42.46 38.34 3kxx s ILE 560 CO 0.04 0.12 0.12 0.68 0.00 0.00 0.00 174.94 175.90 3kxx s VAL 561 N 1.95 0.56 0.55 2.92 -7.23 -0.33 -0.22 120.40 118.61 3kxx s VAL 561 Ca 0.25 -2.00 -0.22 0.00 -1.81 0.00 0.00 61.98 58.21 3kxx s VAL 561 Cb -0.16 -2.56 -0.05 0.00 0.56 0.00 0.00 36.38 34.17 3kxx s VAL 561 CO 0.10 0.00 1.37 -1.61 -0.31 0.00 0.00 175.10 174.65 3kxx s GLU 562 N -3.87 3.11 -0.14 4.82 2.02 -0.84 -1.72 118.70 122.07 3kxx s GLU 562 Ca 0.34 2.26 -0.13 0.00 0.02 0.00 0.00 54.97 57.47 3kxx s GLU 562 Cb 0.06 -2.25 -0.05 0.00 0.10 0.00 0.00 34.13 31.99 3kxx s GLU 562 CO 0.16 -1.22 0.28 -0.47 0.02 0.00 0.00 175.26 174.02 3kxx s TYR 563 N -1.29 3.51 -0.34 1.61 5.04 -1.26 -4.51 117.35 120.10 3kxx s TYR 563 Ca 0.72 0.62 -0.05 0.00 -2.44 0.00 0.00 57.07 55.92 3kxx s TYR 563 Cb -0.41 -2.28 0.05 0.00 0.35 0.00 0.00 41.96 39.68 3kxx s TYR 563 CO 0.49 0.35 0.09 0.00 -1.34 0.00 0.00 175.55 175.14 3kxx s ALA 564 N 0.10 3.00 -2.00 3.97 0.00 -1.26 -4.85 121.76 120.72 3kxx s ALA 564 Ca 0.17 -1.85 0.22 0.00 0.00 0.00 0.00 51.96 50.49 3kxx s ALA 564 Cb -0.13 -2.21 1.31 0.00 0.00 0.00 0.00 23.12 22.09 3kxx s ALA 564 CO 0.05 -1.38 1.70 -1.13 0.00 0.00 0.00 175.76 174.99 3kxx n SER 565 N 4.74 0.00 -0.05 0.00 3.41 -1.25 -3.42 113.62 117.06 3kxx n SER 565 Ca -0.11 -0.77 0.04 0.00 -0.26 0.00 0.00 58.87 57.77 3kxx n SER 565 Cb 0.44 0.00 0.06 0.00 -0.26 0.00 0.00 64.21 64.45 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 -0.97 2.28 0.00 4.33 5.02 -0.41 -4.87 118.16 123.54 3kxx n LYS 566 Ca 0.16 -1.97 0.00 0.00 -2.02 0.00 0.00 58.31 54.49 3kxx n LYS 566 Cb 0.08 -1.22 0.00 0.00 -0.02 0.00 0.00 35.03 33.87 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 -0.88 -0.40 3.93 0.72 0.00 -1.22 -4.44 105.19 102.90 3kxx n GLY 567 Ca 0.07 -1.08 -0.25 0.00 0.00 0.00 0.00 46.02 44.76 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 6.19 0.36 1.61 2.20 -1.26 -1.01 114.94 119.03 3kxx s ASN 568 Ca 0.00 0.62 0.06 0.00 -0.94 0.00 0.00 52.86 52.60 3kxx s ASN 568 Cb 0.00 -2.03 0.75 0.00 -2.00 0.00 0.00 41.25 37.97 3kxx s ASN 568 CO 0.00 -0.48 1.94 0.25 -2.94 0.00 0.00 177.10 175.87 3kxx h LEU 569 N 0.47 0.66 0.48 3.54 5.85 0.35 0.41 115.31 127.07 3kxx h LEU 569 Ca -0.48 0.01 -0.02 0.00 0.84 0.00 0.00 57.88 58.23 3kxx h LEU 569 Cb 1.22 -0.13 0.00 0.00 0.37 0.00 0.00 40.66 42.12 3kxx h LEU 569 CO 0.61 0.42 -0.23 -0.09 -0.34 0.00 0.00 178.44 178.80 3kxx h ARG 570 N 0.75 -0.62 0.65 1.25 2.43 -1.81 -1.65 114.38 115.39 3kxx h ARG 570 Ca 0.34 0.04 -0.03 0.00 -0.81 0.00 0.00 59.98 59.52 3kxx h ARG 570 Cb 0.34 0.14 0.01 0.00 -0.42 0.00 0.00 29.97 30.04 3kxx h ARG 570 CO -0.12 -0.40 -0.31 0.93 -1.51 0.00 0.00 179.97 178.55 3kxx h GLU 571 N -0.66 -0.85 -0.91 0.20 5.08 -1.79 -2.23 114.58 113.42 3kxx h GLU 571 Ca -0.07 0.06 0.19 0.00 -1.00 0.00 0.00 59.36 58.54 3kxx h GLU 571 Cb 0.50 0.19 -0.17 0.00 0.50 0.00 0.00 28.75 29.77 3kxx h GLU 571 CO 0.11 -0.55 -0.19 -0.92 -1.00 0.00 0.00 179.01 176.46 3kxx h TYR 572 N -0.91 -0.41 -0.15 4.33 3.20 -0.93 -0.85 116.97 121.25 3kxx h TYR 572 Ca -0.09 0.08 -0.03 0.00 3.14 0.00 0.00 58.73 61.83 3kxx h TYR 572 Cb 0.68 0.32 -0.01 0.00 1.54 0.00 0.00 36.73 39.27 3kxx h TYR 572 CO -0.02 -0.39 -0.01 -0.07 -1.64 0.00 0.00 178.16 176.03 3kxx h LEU 573 N 0.01 0.27 -2.06 2.82 3.38 -1.16 -3.09 115.31 115.48 3kxx h LEU 573 Ca 0.45 -0.32 -0.01 0.00 0.09 0.00 0.00 57.88 58.09 3kxx h LEU 573 Cb 0.73 -0.07 -0.00 0.00 0.09 0.00 0.00 40.66 41.40 3kxx h LEU 573 CO -0.92 0.53 -0.06 1.56 0.09 0.00 0.00 178.44 179.64 3kxx h GLN 574 N 0.01 0.00 0.02 1.13 4.20 -0.61 -2.82 115.11 117.03 3kxx h GLN 574 Ca 0.04 0.00 -0.20 0.00 0.06 0.00 0.00 58.65 58.55 3kxx h GLN 574 Cb 0.39 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.16 3kxx h GLN 574 CO 0.01 0.06 -0.92 0.00 -0.67 0.00 0.00 178.83 177.30 3kxx h ALA 575 N 1.94 0.47 -2.22 3.87 0.00 -1.13 -3.46 119.26 118.73 3kxx h ALA 575 Ca -0.00 -0.76 -0.47 0.00 0.00 0.00 0.00 54.91 53.67 3kxx h ALA 575 Cb 0.30 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.01 3kxx h ALA 575 CO 0.01 0.97 -0.26 1.03 0.00 0.00 0.00 179.25 181.00 3kxx s ARG 576 N -3.08 3.47 0.13 0.00 0.52 -1.07 -5.08 118.95 113.84 3kxx s ARG 576 Ca -0.02 -0.46 -0.30 0.00 -0.52 0.00 0.00 55.73 54.43 3kxx s ARG 576 Cb 0.10 -2.73 -0.06 0.00 0.52 0.00 0.00 34.95 32.78 3kxx s ARG 576 CO 0.83 0.23 1.05 -2.00 0.02 0.00 0.00 175.30 175.42 3kxx s GLU 577 N -4.22 4.62 0.84 3.54 2.12 -1.26 -4.93 118.70 119.40 3kxx s GLU 577 Ca 0.38 1.60 -0.14 0.00 0.36 0.00 0.00 54.97 57.18 3kxx s GLU 577 Cb -0.09 -3.33 0.04 0.00 0.26 0.00 0.00 34.13 31.00 3kxx s GLU 577 CO 0.34 0.09 0.74 -2.30 -0.54 0.00 0.00 175.26 173.59 3kxx n PRO 578 N 2.78 0.01 0.18 4.30 -0.02 -1.26 -1.83 135.00 139.15 3kxx n PRO 578 Ca 0.03 0.06 0.05 0.00 -2.02 0.00 0.00 63.50 61.63 3kxx n PRO 578 Cb 0.48 -2.07 0.50 0.00 -0.02 0.00 0.00 33.50 32.39 3kxx n PRO 578 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 3kxx h PRO 579 N -1.04 0.13 -6.16 0.52 0.11 -1.92 -3.41 132.00 120.22 3kxx h PRO 579 Ca -0.45 -0.02 -0.63 0.00 0.11 0.00 0.00 66.00 65.01 3kxx h PRO 579 Cb 1.31 -0.02 0.13 0.00 0.11 0.00 0.00 31.00 32.52 3kxx h PRO 579 CO 0.41 0.20 -0.48 0.41 -0.21 0.00 0.00 178.00 178.33 3kxx n GLY 580 N -1.18 -1.65 0.20 -0.55 0.00 -1.26 -4.88 105.19 95.87 3kxx n GLY 580 Ca -0.01 0.19 0.08 0.00 0.00 0.00 0.00 46.02 46.28 3kxx n GLY 580 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 3kxx h LEU 581 N 0.97 0.00 -2.01 0.99 6.46 -2.00 -3.23 115.31 116.49 3kxx h LEU 581 Ca -0.35 0.00 0.07 0.00 -0.12 0.00 0.00 57.88 57.48 3kxx h LEU 581 Cb 1.42 0.00 -0.01 0.00 -0.73 0.00 0.00 40.66 41.34 3kxx h LEU 581 CO 0.54 0.26 0.16 1.05 -0.62 0.00 0.00 178.44 179.83 3kxx h GLU 582 N 0.00 0.00 0.00 1.25 4.11 -1.97 -1.90 114.58 116.07 3kxx h GLU 582 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.43 3kxx h GLU 582 Cb 1.02 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.27 3kxx h GLU 582 CO 0.03 0.00 0.00 0.66 0.07 0.00 0.00 179.01 179.77 3kxx n TYR 583 N -4.46 0.23 1.12 2.06 4.02 -1.22 -2.36 117.16 116.55 3kxx n TYR 583 Ca 0.02 0.09 0.10 0.00 -0.01 0.00 0.00 57.90 58.11 3kxx n TYR 583 Cb 0.31 -0.65 0.56 0.00 -0.02 0.00 0.00 39.34 39.54 3kxx n TYR 583 CO 0.00 0.00 0.00 -1.13 -1.01 0.00 0.00 176.86 174.72 3kxx n SER 584 N -1.71 0.00 -0.06 7.72 3.41 -0.71 -2.63 113.62 119.63 3kxx n SER 584 Ca 0.02 -0.36 -0.13 0.00 -0.26 0.00 0.00 58.87 58.15 3kxx n SER 584 Cb 0.15 -0.13 -0.14 0.00 -0.26 0.00 0.00 64.21 63.83 3kxx n SER 584 CO 0.00 0.00 0.00 -1.22 -0.16 0.00 0.00 175.04 173.66 3kxx n TYR 585 N -1.13 0.52 -1.51 7.33 4.01 -1.00 -4.97 117.16 120.42 3kxx n TYR 585 Ca 0.13 0.16 -0.41 0.00 -0.16 0.00 0.00 57.90 57.61 3kxx n TYR 585 Cb 0.11 -1.09 0.01 0.00 -0.31 0.00 0.00 39.34 38.06 3kxx n TYR 585 CO 0.00 0.00 0.00 0.09 -0.46 0.00 0.00 176.86 176.49 3kxx n ASN 586 N -3.07 -0.07 -0.15 7.72 3.02 -1.08 -4.87 115.26 116.76 3kxx n ASN 586 Ca -0.30 0.95 -0.03 0.00 -0.03 0.00 0.00 54.58 55.16 3kxx n ASN 586 Cb 1.08 -1.21 0.05 0.00 -0.61 0.00 0.00 39.78 39.08 3kxx n ASN 586 CO 0.00 0.00 0.00 -0.65 -2.62 0.00 0.00 177.26 173.99 3kxx h PRO 587 N 1.02 0.10 -5.32 3.52 0.11 -1.93 -3.37 132.00 126.13 3kxx h PRO 587 Ca -0.42 -0.01 -0.61 0.00 0.11 0.00 0.00 66.00 65.08 3kxx h PRO 587 Cb 1.38 -0.02 -0.12 0.00 0.11 0.00 0.00 31.00 32.34 3kxx h PRO 587 CO 0.53 0.07 -0.30 -1.54 -0.21 0.00 0.00 178.00 176.55 3kxx s SER 588 N -5.25 6.34 -0.14 -2.05 1.04 -1.26 -5.06 113.70 107.31 3kxx s SER 588 Ca -0.13 0.39 -0.11 0.00 0.48 0.00 0.00 55.95 56.57 3kxx s SER 588 Cb 0.15 -2.19 0.04 0.00 0.10 0.00 0.00 66.02 64.13 3kxx s SER 588 CO 0.72 -0.03 0.37 -2.28 0.98 0.00 0.00 173.24 173.00 3kxx s HIS 589 N 1.20 -0.45 -0.73 5.02 2.46 -1.26 -5.02 115.29 116.52 3kxx s HIS 589 Ca 0.15 1.05 0.04 0.00 0.47 0.00 0.00 55.06 56.77 3kxx s HIS 589 Cb -0.14 0.16 0.23 0.00 -0.13 0.00 0.00 32.58 32.70 3kxx s HIS 589 CO 0.07 -0.23 0.75 -1.71 -2.47 0.00 0.00 174.74 171.14 3kxx n ASN 590 N 3.31 3.86 0.21 9.88 2.85 -1.26 -4.91 115.26 129.19 3kxx n ASN 590 Ca -0.16 -3.35 0.12 0.00 -0.11 0.00 0.00 54.58 51.08 3kxx n ASN 590 Cb 0.57 -0.79 0.66 0.00 1.24 0.00 0.00 39.78 41.45 3kxx n ASN 590 CO 0.00 0.00 0.00 1.55 -2.11 0.00 0.00 177.26 176.70 3kxx h PRO 591 N 4.81 0.00 0.00 1.20 0.13 -1.98 0.23 132.00 136.39 3kxx h PRO 591 Ca 0.18 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.31 3kxx h PRO 591 Cb 0.70 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.83 3kxx h PRO 591 CO 0.85 0.00 -1.42 0.39 -0.23 0.00 0.00 178.00 177.60 3kxx n GLU 592 N -2.41 0.52 -2.86 0.86 1.02 -1.26 -4.45 120.64 112.06 3kxx n GLU 592 Ca -0.02 -0.05 -0.21 0.00 -0.02 0.00 0.00 57.16 56.87 3kxx n GLU 592 Cb 0.16 -1.63 -0.02 0.00 -0.02 0.00 0.00 31.44 29.93 3kxx n GLU 592 CO 0.00 0.00 0.00 -1.91 1.18 0.00 0.00 177.13 176.40 3kxx n GLU 593 N -2.28 2.21 -5.03 3.49 4.07 0.05 -5.05 120.64 118.10 3kxx n GLU 593 Ca -0.01 -4.04 -0.29 0.00 -0.06 0.00 0.00 57.16 52.76 3kxx n GLU 593 Cb 0.52 -1.89 -0.17 0.00 -0.06 0.00 0.00 31.44 29.84 3kxx n GLU 593 CO 0.00 0.00 0.00 -1.14 -0.06 0.00 0.00 177.13 175.93 3kxx s GLN 594 N -3.12 2.38 0.91 5.31 0.74 -1.09 -4.41 119.66 120.39 3kxx s GLN 594 Ca 0.42 -0.74 -0.12 0.00 0.05 0.00 0.00 55.36 54.97 3kxx s GLN 594 Cb 0.36 -1.93 0.09 0.00 1.10 0.00 0.00 33.01 32.63 3kxx s GLN 594 CO -0.10 0.22 0.84 1.28 -0.55 0.00 0.00 175.29 176.98 3kxx n LEU 595 N 3.34 1.98 -4.25 3.68 4.77 -0.76 -4.97 117.00 120.78 3kxx n LEU 595 Ca -0.19 0.41 -0.14 0.00 -0.03 0.00 0.00 56.01 56.06 3kxx n LEU 595 Cb 0.52 -1.37 -0.10 0.00 -2.33 0.00 0.00 43.42 40.15 3kxx n LEU 595 CO 0.26 -2.72 -0.25 -0.94 -1.33 0.00 0.00 177.39 172.41 3kxx s SER 596 N -2.29 0.65 0.24 -1.43 1.04 -1.26 -3.90 113.70 106.75 3kxx s SER 596 Ca 0.64 -1.38 -0.05 0.00 0.48 0.00 0.00 55.95 55.64 3kxx s SER 596 Cb -0.24 0.27 0.37 0.00 0.10 0.00 0.00 66.02 66.53 3kxx s SER 596 CO 0.61 -0.78 1.80 0.28 0.98 0.00 0.00 173.24 176.12 3kxx h SER 597 N 2.52 0.59 0.28 7.02 0.02 -1.96 -0.50 113.55 121.52 3kxx h SER 597 Ca -0.37 0.05 -0.07 0.00 -0.84 0.00 0.00 61.79 60.57 3kxx h SER 597 Cb 1.25 -0.06 -0.01 0.00 0.14 0.00 0.00 62.40 63.72 3kxx h SER 597 CO 0.57 0.34 -0.31 0.50 -1.14 0.00 0.00 176.83 176.79 3kxx h LYS 598 N 0.71 0.04 -0.09 3.45 3.64 -1.96 -1.99 116.57 120.38 3kxx h LYS 598 Ca 0.38 -0.01 -0.02 0.00 -1.27 0.00 0.00 60.65 59.73 3kxx h LYS 598 Cb 0.37 -0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 32.18 3kxx h LYS 598 CO -0.26 0.34 -0.02 -0.44 -2.27 0.00 0.00 179.45 176.80 3kxx h ASP 599 N 0.03 0.17 -0.06 4.20 3.32 -1.51 -1.82 116.42 120.75 3kxx h ASP 599 Ca 0.00 -0.38 -0.01 0.00 0.02 0.00 0.00 57.03 56.67 3kxx h ASP 599 Cb 0.56 -0.05 -0.00 0.00 0.22 0.00 0.00 39.33 40.06 3kxx h ASP 599 CO 0.04 0.51 0.01 -0.07 -1.72 0.00 0.00 179.24 178.01 3kxx h LEU 600 N -0.17 0.10 -0.68 1.55 3.38 -1.29 -2.44 115.31 115.75 3kxx h LEU 600 Ca 0.02 -0.26 0.06 0.00 0.09 0.00 0.00 57.88 57.79 3kxx h LEU 600 Cb 0.44 -0.03 -0.06 0.00 0.09 0.00 0.00 40.66 41.10 3kxx h LEU 600 CO 0.01 0.33 0.38 0.58 0.09 0.00 0.00 178.44 179.83 3kxx h VAL 601 N -0.14 0.96 -0.88 1.22 2.07 -1.43 -1.78 116.25 116.26 3kxx h VAL 601 Ca 0.02 -0.24 -0.00 0.00 0.82 0.00 0.00 66.70 67.30 3kxx h VAL 601 Cb 0.28 0.20 -0.04 0.00 -1.52 0.00 0.00 31.29 30.21 3kxx h VAL 601 CO 0.00 0.13 0.53 -1.28 0.02 0.00 0.00 177.57 176.97 3kxx h SER 602 N 0.70 1.06 -0.12 0.57 0.87 -1.28 -0.72 113.55 114.62 3kxx h SER 602 Ca 0.31 -0.07 0.01 0.00 -1.23 0.00 0.00 61.79 60.82 3kxx h SER 602 Cb 0.20 -0.27 -0.02 0.00 -0.44 0.00 0.00 62.40 61.88 3kxx h SER 602 CO -0.19 0.81 0.02 0.00 -0.53 0.00 0.00 176.83 176.95 3kxx h ALA 604 N 1.09 0.91 0.14 0.00 0.00 -0.94 -1.93 119.26 118.53 3kxx h ALA 604 Ca 0.05 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 3kxx h ALA 604 Cb 0.05 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 17.66 3kxx h ALA 604 CO -0.07 0.13 -0.07 -0.92 0.00 0.00 0.00 179.25 178.32 3kxx h TYR 605 N 0.77 -0.18 -0.31 0.00 3.20 -0.78 -1.96 116.97 117.71 3kxx h TYR 605 Ca 0.29 -0.00 0.06 0.00 3.14 0.00 0.00 58.73 62.21 3kxx h TYR 605 Cb 0.10 0.06 -0.05 0.00 1.54 0.00 0.00 36.73 38.38 3kxx h TYR 605 CO -0.06 -0.09 -0.03 1.96 -1.64 0.00 0.00 178.16 178.30 3kxx h GLN 606 N -0.22 0.05 -0.15 1.82 4.20 -0.89 0.52 115.11 120.44 3kxx h GLN 606 Ca -0.02 -0.00 0.02 0.00 0.06 0.00 0.00 58.65 58.71 3kxx h GLN 606 Cb 0.17 -0.01 -0.02 0.00 0.30 0.00 0.00 27.48 27.91 3kxx h GLN 606 CO 0.03 0.04 0.02 0.28 -0.67 0.00 0.00 178.83 178.53 3kxx h VAL 607 N 0.06 0.92 -0.78 -0.54 2.07 -1.32 0.13 116.25 116.78 3kxx h VAL 607 Ca 0.15 -0.03 0.01 0.00 0.82 0.00 0.00 66.70 67.65 3kxx h VAL 607 Cb 0.22 0.83 -0.04 0.00 -1.52 0.00 0.00 31.29 30.78 3kxx h VAL 607 CO -0.28 0.01 0.52 0.00 0.02 0.00 0.00 177.57 177.84 3kxx h ALA 608 N 1.12 1.45 -0.66 1.67 0.00 -0.88 0.32 119.26 122.27 3kxx h ALA 608 Ca 0.07 -0.05 -0.04 0.00 0.00 0.00 0.00 54.91 54.88 3kxx h ALA 608 Cb 0.07 -0.31 -0.03 0.00 0.00 0.00 0.00 17.79 17.52 3kxx h ALA 608 CO -0.10 0.51 0.24 -0.09 0.00 0.00 0.00 179.25 179.81 3kxx h ARG 609 N 1.05 0.99 -0.11 0.00 9.65 0.85 -0.62 114.38 126.20 3kxx h ARG 609 Ca 0.29 -0.18 -0.22 0.00 -1.10 0.00 0.00 59.98 58.76 3kxx h ARG 609 Cb -0.11 -0.16 0.01 0.00 -1.39 0.00 0.00 29.97 28.31 3kxx h ARG 609 CO -0.06 0.83 -0.82 0.78 2.80 0.00 0.00 179.97 183.50 3kxx h GLY 610 N 1.05 0.75 1.39 2.80 0.00 0.13 -3.09 103.07 106.10 3kxx h GLY 610 Ca 0.22 -1.10 -0.10 0.00 0.00 0.00 0.00 47.33 46.35 3kxx h GLY 610 CO -0.01 0.98 -0.16 -0.33 0.00 0.00 0.00 176.54 177.02 3kxx h MET 611 N 0.45 0.71 -0.72 4.80 2.86 -0.23 -2.78 114.93 120.02 3kxx h MET 611 Ca -0.06 -0.25 0.03 0.00 -2.06 0.00 0.00 59.70 57.36 3kxx h MET 611 Cb 1.44 -0.05 -0.05 0.00 0.06 0.00 0.00 31.60 33.00 3kxx h MET 611 CO 0.16 0.83 0.45 1.49 1.06 0.00 0.00 176.91 180.90 3kxx h GLU 612 N 0.64 0.85 0.12 1.72 4.81 -1.13 -2.01 114.58 119.58 3kxx h GLU 612 Ca 0.10 -0.05 0.01 0.00 -0.13 0.00 0.00 59.36 59.30 3kxx h GLU 612 Cb 0.63 -0.19 -0.03 0.00 0.63 0.00 0.00 28.75 29.79 3kxx h GLU 612 CO 0.04 0.56 -0.22 -0.92 -0.73 0.00 0.00 179.01 177.74 3kxx h TYR 613 N 0.87 -0.58 -0.55 0.92 3.20 -1.41 -1.53 116.97 117.88 3kxx h TYR 613 Ca 0.29 0.01 0.11 0.00 3.14 0.00 0.00 58.73 62.28 3kxx h TYR 613 Cb 0.03 0.24 -0.09 0.00 1.54 0.00 0.00 36.73 38.45 3kxx h TYR 613 CO -0.04 -0.32 0.03 -0.07 -1.64 0.00 0.00 178.16 176.12 3kxx h LEU 614 N -0.42 -0.19 -0.98 2.82 3.38 -1.27 -0.47 115.31 118.18 3kxx h LEU 614 Ca 0.03 0.13 0.06 0.00 0.09 0.00 0.00 57.88 58.18 3kxx h LEU 614 Cb 0.43 0.22 -0.07 0.00 0.09 0.00 0.00 40.66 41.33 3kxx h LEU 614 CO -0.12 -0.07 0.63 0.00 0.09 0.00 0.00 178.44 178.98 3kxx h ALA 615 N 1.48 1.35 0.00 1.53 0.00 -0.96 0.16 119.26 122.82 3kxx h ALA 615 Ca 0.28 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 55.14 3kxx h ALA 615 Cb 0.43 -0.30 -0.00 0.00 0.00 0.00 0.00 17.79 17.92 3kxx h ALA 615 CO -0.44 0.43 -0.12 0.66 0.00 0.00 0.00 179.25 179.78 3kxx h SER 616 N 1.16 0.00 -0.18 0.00 4.64 -0.09 -0.24 113.55 118.84 3kxx h SER 616 Ca 0.42 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.74 3kxx h SER 616 Cb 0.15 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.24 3kxx h SER 616 CO -0.17 0.12 0.00 0.29 -0.87 0.00 0.00 176.83 176.20 3kxx n LYS 617 N -3.51 1.91 -3.42 4.77 4.76 0.47 -4.94 118.16 118.20 3kxx n LYS 617 Ca -0.01 -1.36 -0.19 0.00 -2.87 0.00 0.00 58.31 53.88 3kxx n LYS 617 Cb 0.26 -1.43 0.08 0.00 -1.84 0.00 0.00 35.03 32.10 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 0.60 -6.76 -4.93 1.97 4.01 -0.10 -4.88 118.16 108.06 3kxx n LYS 618 Ca 0.17 0.78 -0.29 0.00 -0.51 0.00 0.00 58.31 58.46 3kxx n LYS 618 Cb 0.40 -5.64 -0.15 0.00 -0.51 0.00 0.00 35.03 29.13 3kxx n LYS 618 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29 3kxx s ILE 620 N -0.74 2.65 -1.16 0.00 1.01 -0.20 -4.06 121.20 118.70 3kxx s ILE 620 Ca 0.10 -0.92 -0.14 0.00 0.00 0.00 0.00 60.65 59.68 3kxx s ILE 620 Cb -0.10 -2.25 0.17 0.00 0.01 0.00 0.00 42.46 40.29 3kxx s ILE 620 CO 0.01 0.35 1.37 -2.28 0.00 0.00 0.00 174.94 174.39 3kxx s HIS 621 N 1.33 3.46 -1.78 3.97 5.65 -1.26 -1.66 115.29 125.00 3kxx s HIS 621 Ca 0.02 -2.02 0.00 0.00 0.25 0.00 0.00 55.06 53.31 3kxx s HIS 621 Cb -0.15 -4.29 0.00 0.00 -1.18 0.00 0.00 32.58 26.95 3kxx s HIS 621 CO -0.07 -1.40 0.20 0.54 -0.65 0.00 0.00 174.74 173.36 3kxx n ARG 622 N 5.72 0.00 -3.12 2.88 1.74 -1.26 -2.99 116.66 119.62 3kxx n ARG 622 Ca 0.34 0.00 -0.17 0.00 -0.77 0.00 0.00 57.85 57.25 3kxx n ARG 622 Cb 0.44 -1.23 -0.02 0.00 -1.02 0.00 0.00 32.46 30.63 3kxx n ARG 622 CO 0.00 0.00 0.00 -3.47 -1.52 0.00 0.00 177.63 172.64 3kxx n ASP 623 N -0.67 0.24 -4.57 0.55 2.03 -1.26 -4.97 116.55 107.90 3kxx n ASP 623 Ca 0.00 -3.06 -0.43 0.00 0.52 0.00 0.00 54.79 51.82 3kxx n ASP 623 Cb 0.00 -0.24 -0.04 0.00 -0.72 0.00 0.00 41.12 40.12 3kxx n ASP 623 CO 0.00 0.00 0.00 -0.22 -1.92 0.00 0.00 177.20 175.06 3kxx s LEU 624 N -2.19 4.00 0.08 -2.67 2.96 -1.16 -4.84 118.68 114.86 3kxx s LEU 624 Ca 0.37 0.15 -0.08 0.00 -0.22 0.00 0.00 54.13 54.34 3kxx s LEU 624 Cb 0.31 -3.20 -0.00 0.00 0.50 0.00 0.00 46.19 43.80 3kxx s LEU 624 CO -0.08 -1.04 0.17 0.00 -1.32 0.00 0.00 176.35 174.07 3kxx s ALA 625 N 3.74 -0.17 0.42 5.97 0.00 -1.26 -4.58 121.76 125.88 3kxx s ALA 625 Ca 0.37 -0.64 0.15 0.00 0.00 0.00 0.00 51.96 51.85 3kxx s ALA 625 Cb -0.10 0.44 1.03 0.00 0.00 0.00 0.00 23.12 24.49 3kxx s ALA 625 CO 0.26 -0.48 1.91 0.00 0.00 0.00 0.00 175.76 177.45 3kxx h ALA 626 N 2.88 2.09 0.00 0.00 0.00 -1.93 0.20 119.26 122.49 3kxx h ALA 626 Ca -0.34 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.58 3kxx h ALA 626 Cb 1.19 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.92 3kxx h ALA 626 CO 0.56 -0.31 0.00 0.07 0.00 0.00 0.00 179.25 179.57 3kxx h ARG 627 N 0.44 0.00 -0.59 0.00 0.11 -1.95 -2.66 114.38 109.74 3kxx h ARG 627 Ca 0.39 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.47 3kxx h ARG 627 Cb 0.87 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.95 3kxx h ARG 627 CO -0.13 0.00 0.00 0.09 0.10 0.00 0.00 179.97 180.03 3kxx n ASN 628 N -2.74 5.59 -4.24 0.08 3.02 0.69 -4.78 115.26 112.87 3kxx n ASN 628 Ca 0.01 -2.86 -0.32 0.00 -0.03 0.00 0.00 54.58 51.38 3kxx n ASN 628 Cb 0.26 -0.67 -0.16 0.00 -0.61 0.00 0.00 39.78 38.60 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 -2.63 2.26 -0.00 2.41 1.01 -1.01 -0.67 120.40 121.77 3kxx s VAL 629 Ca 0.54 -0.94 0.00 0.00 0.00 0.00 0.00 61.98 61.59 3kxx s VAL 629 Cb 0.40 -1.89 -0.04 0.00 0.00 0.00 0.00 36.38 34.86 3kxx s VAL 629 CO 0.17 0.55 0.04 -0.76 0.00 0.00 0.00 175.10 175.11 3kxx s LEU 630 N 0.42 3.72 -0.22 3.92 1.43 0.22 0.68 118.68 128.85 3kxx s LEU 630 Ca -0.16 0.08 -0.06 0.00 -1.03 0.00 0.00 54.13 52.96 3kxx s LEU 630 Cb -0.17 -2.16 -0.02 0.00 0.03 0.00 0.00 46.19 43.87 3kxx s LEU 630 CO 0.07 0.28 0.02 -0.69 0.23 0.00 0.00 176.35 176.25 3kxx s VAL 631 N -1.15 4.00 0.83 -1.59 1.01 -0.18 -1.04 120.40 122.29 3kxx s VAL 631 Ca 0.21 -0.29 -0.12 0.00 0.00 0.00 0.00 61.98 61.79 3kxx s VAL 631 Cb -0.12 -2.83 0.12 0.00 0.00 0.00 0.00 36.38 33.55 3kxx s VAL 631 CO 0.12 0.40 1.18 0.42 0.00 0.00 0.00 175.10 177.23 3kxx s THR 632 N 1.20 2.06 0.31 3.92 -4.23 -1.02 -1.29 115.64 116.59 3kxx s THR 632 Ca 0.03 -0.09 0.06 0.00 -1.18 0.00 0.00 61.69 60.52 3kxx s THR 632 Cb -0.15 -2.97 0.30 0.00 1.34 0.00 0.00 72.50 71.02 3kxx s THR 632 CO 0.02 0.00 1.81 -0.08 -0.54 0.00 0.00 174.62 175.82 3kxx h GLU 633 N -1.12 0.77 -0.30 3.99 4.57 -1.89 0.28 114.58 120.89 3kxx h GLU 633 Ca -0.45 -0.05 0.00 0.00 -1.18 0.00 0.00 59.36 57.69 3kxx h GLU 633 Cb 1.29 -0.17 0.00 0.00 -0.16 0.00 0.00 28.75 29.71 3kxx h GLU 633 CO 0.55 0.51 0.00 -0.25 -1.18 0.00 0.00 179.01 178.64 3kxx n ASP 634 N -4.68 0.76 -3.59 1.04 8.00 -1.26 -4.88 116.55 111.94 3kxx n ASP 634 Ca 0.21 -2.03 -0.23 0.00 0.71 0.00 0.00 54.79 53.46 3kxx n ASP 634 Cb 0.51 -0.17 0.08 0.00 -0.02 0.00 0.00 41.12 41.51 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 -0.16 -4.85 -4.60 -2.24 3.02 1.00 -4.99 115.26 102.45 3kxx n ASN 635 Ca 0.03 -0.60 -0.35 0.00 -0.03 0.00 0.00 54.58 53.63 3kxx n ASN 635 Cb 0.15 -4.91 -0.10 0.00 -0.61 0.00 0.00 39.78 34.30 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 -3.35 4.77 0.16 2.41 1.01 -1.26 -4.83 120.40 119.32 3kxx s VAL 636 Ca 0.41 -0.03 -0.30 0.00 0.00 0.00 0.00 61.98 62.05 3kxx s VAL 636 Cb -0.19 -3.17 -0.08 0.00 0.00 0.00 0.00 36.38 32.94 3kxx s VAL 636 CO 0.74 0.42 1.29 -0.04 0.00 0.00 0.00 175.10 177.51 3kxx s MET 637 N 0.69 4.40 -0.14 2.72 -1.94 -1.26 -2.44 119.30 121.34 3kxx s MET 637 Ca 0.04 1.99 -0.04 0.00 -1.71 0.00 0.00 55.69 55.97 3kxx s MET 637 Cb -0.13 -3.23 0.06 0.00 2.01 0.00 0.00 34.83 33.54 3kxx s MET 637 CO 0.02 -0.25 0.15 0.15 -0.01 0.00 0.00 175.02 175.08 3kxx s LYS 638 N 0.22 0.07 0.35 2.03 1.02 -0.21 -4.30 119.74 118.92 3kxx s LYS 638 Ca 0.57 0.29 -0.28 0.00 0.02 0.00 0.00 55.97 56.57 3kxx s LYS 638 Cb -0.35 -0.95 -0.10 0.00 -0.52 0.00 0.00 37.83 35.91 3kxx s LYS 638 CO 0.35 -0.50 1.33 0.42 -0.92 0.00 0.00 175.35 176.03 3kxx s ILE 639 N 2.25 2.62 0.31 2.17 1.01 -0.77 -0.61 121.20 128.18 3kxx s ILE 639 Ca 0.04 0.61 0.05 0.00 0.00 0.00 0.00 60.65 61.35 3kxx s ILE 639 Cb -0.14 -3.38 -0.03 0.00 0.01 0.00 0.00 42.46 38.91 3kxx s ILE 639 CO -0.08 0.14 0.23 0.00 0.00 0.00 0.00 174.94 175.23 3kxx s ALA 640 N -1.16 1.83 -0.73 9.38 0.00 0.15 -0.61 121.76 130.61 3kxx s ALA 640 Ca 0.51 -1.92 -0.03 0.00 0.00 0.00 0.00 51.96 50.52 3kxx s ALA 640 Cb -0.40 1.38 -0.04 0.00 0.00 0.00 0.00 23.12 24.07 3kxx s ALA 640 CO 0.53 -0.61 0.66 -0.25 0.00 0.00 0.00 175.76 176.09 3kxx n ASP 641 N -1.25 -5.95 -1.72 0.00 8.00 -1.26 -4.81 116.55 109.56 3kxx n ASP 641 Ca 0.05 -0.38 -0.14 0.00 0.71 0.00 0.00 54.79 55.03 3kxx n ASP 641 Cb 0.63 -4.24 0.09 0.00 -0.02 0.00 0.00 41.12 37.58 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 -2.40 1.68 0.15 1.24 3.01 -1.26 -4.41 117.46 115.47 3kxx n PHE 642 Ca -0.04 -1.40 -0.00 0.00 1.01 0.00 0.00 57.45 57.02 3kxx n PHE 642 Cb 0.56 -0.70 0.22 0.00 -0.01 0.00 0.00 39.48 39.54 3kxx n PHE 642 CO 0.00 0.00 0.00 0.78 1.01 0.00 0.00 176.76 178.55 3kxx h GLY 643 N 2.39 0.00 -1.86 1.37 0.00 -1.88 -3.09 103.07 100.01 3kxx h GLY 643 Ca 0.34 -0.01 0.00 0.00 0.00 0.00 0.00 47.33 47.67 3kxx h GLY 643 CO 0.65 0.01 0.00 1.04 0.00 0.00 0.00 176.54 178.24 3kxx n LEU 644 N -3.88 2.95 -4.75 3.11 4.32 -1.26 -4.41 117.00 113.07 3kxx n LEU 644 Ca -0.01 -1.09 -0.37 0.00 -0.02 0.00 0.00 56.01 54.52 3kxx n LEU 644 Cb 0.56 -0.04 0.04 0.00 -1.62 0.00 0.00 43.42 42.36 3kxx n LEU 644 CO 0.41 0.52 0.89 0.00 -1.22 0.00 0.00 177.39 178.00 3kxx s ALA 645 N -1.78 2.63 0.12 -1.18 0.00 -1.17 -4.50 121.76 115.87 3kxx s ALA 645 Ca 0.28 1.13 0.06 0.00 0.00 0.00 0.00 51.96 53.43 3kxx s ALA 645 Cb 0.19 -3.50 -0.04 0.00 0.00 0.00 0.00 23.12 19.78 3kxx s ALA 645 CO 0.28 -1.25 -0.14 1.03 0.00 0.00 0.00 175.76 175.68 3kxx s ARG 646 N -3.16 1.00 0.07 0.00 1.81 -0.66 -4.94 118.95 113.07 3kxx s ARG 646 Ca 0.75 -1.22 -0.11 0.00 -1.72 0.00 0.00 55.73 53.43 3kxx s ARG 646 Cb -0.34 -0.87 -0.06 0.00 -0.45 0.00 0.00 34.95 33.23 3kxx s ARG 646 CO 0.38 0.17 0.42 0.34 -0.68 0.00 0.00 175.30 175.93 3kxx s ASP 647 N -2.42 6.69 -0.16 0.23 -1.08 -1.26 -1.04 116.67 117.62 3kxx s ASP 647 Ca 0.08 0.85 0.23 0.00 -0.52 0.00 0.00 52.55 53.18 3kxx s ASP 647 Cb -0.05 -2.20 0.47 0.00 -1.46 0.00 0.00 42.92 39.68 3kxx s ASP 647 CO 0.03 0.19 1.14 -0.38 0.52 0.00 0.00 175.17 176.67 3kxx n ILE 648 N 1.03 0.91 -0.28 4.11 5.41 -0.42 -4.90 119.36 125.23 3kxx n ILE 648 Ca -0.09 -2.29 -0.05 0.00 1.00 0.00 0.00 62.75 61.32 3kxx n ILE 648 Cb 0.52 0.98 0.06 0.00 -0.71 0.00 0.00 39.64 40.49 3kxx n ILE 648 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 176.55 177.00 3kxx h HIS 649 N 1.91 1.11 -0.48 1.39 3.86 -1.90 -3.12 115.15 117.92 3kxx h HIS 649 Ca -0.14 -0.05 -0.35 0.00 -1.16 0.00 0.00 60.37 58.67 3kxx h HIS 649 Cb 1.51 -0.35 -0.29 0.00 1.06 0.00 0.00 27.41 29.34 3kxx h HIS 649 CO 0.41 0.81 -0.74 0.72 0.86 0.00 0.00 177.93 180.00 3kxx n HIS 650 N -4.38 1.75 -4.18 2.45 8.25 -1.26 -5.03 115.22 112.83 3kxx n HIS 650 Ca 0.07 -1.95 -0.11 0.00 -0.26 0.00 0.00 57.72 55.47 3kxx n HIS 650 Cb 0.13 -0.30 -0.10 0.00 1.12 0.00 0.00 29.99 30.84 3kxx n HIS 650 CO 0.00 0.00 0.00 0.42 0.64 0.00 0.00 176.34 177.40 3kxx s ILE 651 N -4.03 0.20 -0.10 1.59 1.01 -1.18 -5.06 121.20 113.64 3kxx s ILE 651 Ca 0.45 -1.94 0.20 0.00 0.00 0.00 0.00 60.65 59.36 3kxx s ILE 651 Cb 0.39 -2.13 -0.29 0.00 0.01 0.00 0.00 42.46 40.44 3kxx s ILE 651 CO -0.00 -0.40 0.29 0.47 0.00 0.00 0.00 174.94 175.30 3kxx n ASP 652 N -0.15 0.17 -3.54 3.58 9.92 -1.26 -4.93 116.55 120.33 3kxx n ASP 652 Ca -0.05 0.00 -0.07 0.00 -0.53 0.00 0.00 54.79 54.15 3kxx n ASP 652 Cb 0.64 1.54 -0.02 0.00 -0.64 0.00 0.00 41.12 42.64 3kxx n ASP 652 CO 0.00 0.00 0.00 -0.72 0.13 0.00 0.00 177.20 176.61 3kxx s TYR 653 N -3.04 -0.26 -0.18 1.24 -0.85 -1.26 -4.95 117.35 108.04 3kxx s TYR 653 Ca -0.09 0.15 -0.06 0.00 -0.52 0.00 0.00 57.07 56.55 3kxx s TYR 653 Cb 0.10 0.53 -0.04 0.00 0.38 0.00 0.00 41.96 42.94 3kxx s TYR 653 CO 0.85 -0.43 0.04 -0.47 -1.52 0.00 0.00 175.55 174.02 3kxx s TYR 654 N -2.87 3.17 -0.34 -3.49 6.14 -0.62 -4.92 117.35 114.43 3kxx s TYR 654 Ca 0.07 -0.08 -0.21 0.00 0.64 0.00 0.00 57.07 57.49 3kxx s TYR 654 Cb -0.01 -2.07 -0.00 0.00 0.42 0.00 0.00 41.96 40.30 3kxx s TYR 654 CO -0.07 0.05 0.66 0.21 0.64 0.00 0.00 175.55 177.03 3kxx s LYS 655 N 0.51 3.77 0.49 4.97 2.20 -1.26 -0.01 119.74 130.40 3kxx s LYS 655 Ca 0.01 0.19 -0.20 0.00 -0.36 0.00 0.00 55.97 55.61 3kxx s LYS 655 Cb -0.13 -3.78 -0.08 0.00 -1.51 0.00 0.00 37.83 32.33 3kxx s LYS 655 CO 0.01 -0.70 1.05 0.21 -0.36 0.00 0.00 175.35 175.57 3kxx s LYS 656 N 2.74 3.77 0.89 4.03 2.20 -0.39 -5.00 119.74 127.98 3kxx s LYS 656 Ca 0.26 1.41 -0.11 0.00 -0.36 0.00 0.00 55.97 57.16 3kxx s LYS 656 Cb -0.14 -2.12 0.12 0.00 -1.51 0.00 0.00 37.83 34.18 3kxx s LYS 656 CO 0.14 -0.46 1.10 -0.08 -0.36 0.00 0.00 175.35 175.69 3kxx s THR 657 N -1.93 2.68 0.16 3.43 -1.32 -1.26 -4.81 115.64 112.59 3kxx s THR 657 Ca 0.67 0.22 -0.27 0.00 -1.21 0.00 0.00 61.69 61.10 3kxx s THR 657 Cb -0.18 -2.57 -0.00 0.00 -1.51 0.00 0.00 72.50 68.24 3kxx s THR 657 CO 0.21 -0.29 1.56 0.71 -2.21 0.00 0.00 174.62 174.61 3kxx h THR 658 N -1.59 0.06 -3.78 5.08 1.35 -1.98 -3.32 112.91 108.73 3kxx h THR 658 Ca -0.47 0.00 -0.67 0.00 -0.55 0.00 0.00 66.41 64.71 3kxx h THR 658 Cb 1.27 0.06 -0.36 0.00 -1.73 0.00 0.00 68.15 67.39 3kxx h THR 658 CO 0.50 0.00 -0.74 0.20 -0.25 0.00 0.00 175.52 175.24 3kxx s ASN 659 N -5.15 4.69 0.17 5.36 0.01 -1.26 -5.01 114.94 113.74 3kxx s ASN 659 Ca -0.14 -1.53 -0.01 0.00 -0.71 0.00 0.00 52.86 50.47 3kxx s ASN 659 Cb 0.12 -1.63 -0.04 0.00 0.41 0.00 0.00 41.25 40.10 3kxx s ASN 659 CO 0.65 -0.27 0.35 -0.83 -1.51 0.00 0.00 177.10 175.50 3kxx s GLY 660 N 1.17 1.93 -1.21 0.66 0.00 -1.25 -5.02 107.32 103.59 3kxx s GLY 660 Ca -0.03 -0.80 -0.10 0.00 0.00 0.00 0.00 44.72 43.79 3kxx s GLY 660 CO -0.04 -0.75 1.60 -0.96 0.00 0.00 0.00 173.10 172.94 3kxx n ARG 661 N -0.37 3.65 -3.81 2.90 1.85 -1.26 -4.93 116.66 114.68 3kxx n ARG 661 Ca -0.04 -3.87 -0.13 0.00 -1.00 0.00 0.00 57.85 52.81 3kxx n ARG 661 Cb 0.53 -2.87 -0.13 0.00 -1.05 0.00 0.00 32.46 28.94 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 -0.04 1.35 -0.16 2.89 1.43 -1.26 -5.11 118.68 117.78 3kxx s LEU 662 Ca 0.39 0.31 -0.37 0.00 -1.03 0.00 0.00 54.13 53.42 3kxx s LEU 662 Cb 0.03 0.51 -0.14 0.00 0.03 0.00 0.00 46.19 46.62 3kxx s LEU 662 CO 0.01 -0.06 1.78 -2.65 0.23 0.00 0.00 176.35 175.66 3kxx n PRO 663 N 3.12 1.64 0.26 1.29 -0.02 -1.26 -4.83 135.00 135.20 3kxx n PRO 663 Ca -0.14 0.60 0.14 0.00 -2.02 0.00 0.00 63.50 62.09 3kxx n PRO 663 Cb 0.58 -2.36 0.68 0.00 -0.02 0.00 0.00 33.50 32.38 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 5.17 0.32 0.00 -1.45 -1.51 -1.96 -2.68 116.25 114.15 3kxx h VAL 664 Ca -0.47 -0.66 0.00 0.00 -1.23 0.00 0.00 66.70 64.34 3kxx h VAL 664 Cb 1.30 1.49 0.00 0.00 -2.13 0.00 0.00 31.29 31.95 3kxx h VAL 664 CO 0.94 0.10 0.00 0.11 -1.23 0.00 0.00 177.57 177.49 3kxx h LYS 665 N 0.00 0.00 -0.01 5.19 1.57 -1.97 -3.11 116.57 118.24 3kxx h LYS 665 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3kxx h LYS 665 Cb 0.49 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.80 3kxx h LYS 665 CO 0.01 0.00 -0.27 0.91 -0.57 0.00 0.00 179.45 179.54 3kxx n TRP 666 N -2.68 0.00 -2.70 -1.35 8.01 -1.04 -4.96 117.44 112.72 3kxx n TRP 666 Ca 0.04 0.00 -0.40 0.00 -1.31 0.00 0.00 57.50 55.83 3kxx n TRP 666 Cb 0.41 0.00 -0.06 0.00 -2.01 0.00 0.00 31.31 29.66 3kxx n TRP 666 CO 0.00 0.00 0.00 1.41 -1.01 0.00 0.00 177.69 178.09 3kxx s MET 667 N -1.66 4.81 0.61 -0.99 1.75 -1.04 -3.98 119.30 118.80 3kxx s MET 667 Ca 0.12 1.55 -0.15 0.00 -1.25 0.00 0.00 55.69 55.95 3kxx s MET 667 Cb 0.11 -3.27 -0.03 0.00 2.84 0.00 0.00 34.83 34.49 3kxx s MET 667 CO 0.34 0.45 1.07 0.00 -0.65 0.00 0.00 175.02 176.22 3kxx s ALA 668 N -1.11 2.68 0.20 4.11 0.00 -1.26 -4.87 121.76 121.50 3kxx s ALA 668 Ca 0.42 0.42 -0.08 0.00 0.00 0.00 0.00 51.96 52.71 3kxx s ALA 668 Cb -0.27 -3.25 0.13 0.00 0.00 0.00 0.00 23.12 19.73 3kxx s ALA 668 CO 0.34 -0.93 1.74 -1.00 0.00 0.00 0.00 175.76 175.90 3kxx h PRO 669 N 0.30 1.14 -0.10 0.00 0.13 -1.95 0.16 132.00 131.68 3kxx h PRO 669 Ca -0.47 -0.25 -0.21 0.00 -0.87 0.00 0.00 66.00 64.21 3kxx h PRO 669 Cb 1.23 -0.16 0.00 0.00 0.13 0.00 0.00 31.00 32.19 3kxx h PRO 669 CO 0.57 0.97 -0.77 1.05 -0.23 0.00 0.00 178.00 179.59 3kxx h GLU 670 N 1.09 0.58 -0.13 0.86 9.09 -1.88 -1.57 114.58 122.62 3kxx h GLU 670 Ca 0.24 -0.49 -0.17 0.00 0.05 0.00 0.00 59.36 58.99 3kxx h GLU 670 Cb 0.31 0.10 -0.01 0.00 -1.65 0.00 0.00 28.75 27.51 3kxx h GLU 670 CO -0.01 1.11 -0.64 0.00 0.05 0.00 0.00 179.01 179.52 3kxx h ALA 671 N 0.75 0.65 0.15 1.06 0.00 -1.41 0.84 119.26 121.30 3kxx h ALA 671 Ca -0.05 -0.56 -0.01 0.00 0.00 0.00 0.00 54.91 54.30 3kxx h ALA 671 Cb 1.38 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 19.10 3kxx h ALA 671 CO 0.14 0.72 -0.07 1.25 0.00 0.00 0.00 179.25 181.29 3kxx h LEU 672 N 0.34 -0.18 -0.85 0.00 5.85 -0.63 -2.32 115.31 117.54 3kxx h LEU 672 Ca -0.01 0.01 -0.12 0.00 0.84 0.00 0.00 57.88 58.59 3kxx h LEU 672 Cb 1.20 0.05 -0.01 0.00 0.37 0.00 0.00 40.66 42.26 3kxx h LEU 672 CO 0.11 -0.05 -0.54 -0.26 -0.34 0.00 0.00 178.44 177.36 3kxx h PHE 673 N -0.35 0.12 -0.20 1.25 -1.00 -1.41 -3.32 116.94 112.02 3kxx h PHE 673 Ca -0.02 -0.04 0.00 0.00 2.81 0.00 0.00 57.97 60.72 3kxx h PHE 673 Cb 0.16 -0.02 0.00 0.00 3.61 0.00 0.00 35.95 39.70 3kxx h PHE 673 CO 0.08 0.62 0.00 -0.25 -1.61 0.00 0.00 178.31 177.15 3kxx n ASP 674 N -3.91 2.50 -3.74 2.17 8.00 0.27 -5.00 116.55 116.84 3kxx n ASP 674 Ca -0.02 -1.76 -0.25 0.00 0.71 0.00 0.00 54.79 53.47 3kxx n ASP 674 Cb 0.56 -0.13 0.05 0.00 -0.02 0.00 0.00 41.12 41.58 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 0.59 -6.09 -4.00 -1.24 1.74 -0.87 -4.91 116.66 101.87 3kxx n ARG 675 Ca 0.10 0.68 -0.28 0.00 -0.77 0.00 0.00 57.85 57.58 3kxx n ARG 675 Cb 0.37 -5.55 -0.17 0.00 -1.02 0.00 0.00 32.46 26.09 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 -3.40 1.30 0.09 0.55 1.01 -1.19 -1.26 121.20 118.31 3kxx s ILE 676 Ca 0.42 -0.47 0.06 0.00 0.00 0.00 0.00 60.65 60.66 3kxx s ILE 676 Cb -0.20 -1.26 -0.04 0.00 0.01 0.00 0.00 42.46 40.97 3kxx s ILE 676 CO 0.79 0.41 -0.05 -0.31 0.00 0.00 0.00 174.94 175.79 3kxx s TYR 677 N 1.54 2.88 0.09 3.97 1.51 0.98 -2.51 117.35 125.82 3kxx s TYR 677 Ca 0.04 -0.08 -0.26 0.00 -1.01 0.00 0.00 57.07 55.75 3kxx s TYR 677 Cb -0.13 -1.50 0.08 0.00 -0.11 0.00 0.00 41.96 40.30 3kxx s TYR 677 CO -0.09 0.45 0.95 -0.08 -1.11 0.00 0.00 175.55 175.68 3kxx s THR 678 N -1.26 0.00 0.65 -0.71 -1.32 -1.26 -1.59 115.64 110.15 3kxx s THR 678 Ca 0.24 -0.43 0.32 0.00 -1.21 0.00 0.00 61.69 60.61 3kxx s THR 678 Cb -0.11 -1.67 0.34 0.00 -1.51 0.00 0.00 72.50 69.54 3kxx s THR 678 CO 0.16 0.00 2.02 0.45 -2.21 0.00 0.00 174.62 175.03 3kxx h HIS 679 N 2.00 0.00 0.02 9.09 3.86 -1.95 0.13 115.15 128.30 3kxx h HIS 679 Ca -0.24 0.00 -0.23 0.00 -1.16 0.00 0.00 60.37 58.75 3kxx h HIS 679 Cb 1.23 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 29.70 3kxx h HIS 679 CO 0.34 0.00 -0.97 1.96 0.86 0.00 0.00 177.93 180.12 3kxx h GLN 680 N 0.00 0.33 0.00 2.45 1.08 -1.94 -2.13 115.11 114.90 3kxx h GLN 680 Ca 0.03 -0.38 -0.04 0.00 -1.45 0.00 0.00 58.65 56.80 3kxx h GLN 680 Cb 0.57 0.12 -0.01 0.00 -0.05 0.00 0.00 27.48 28.12 3kxx h GLN 680 CO -0.00 1.08 -0.18 0.66 -0.95 0.00 0.00 178.83 179.44 3kxx h SER 681 N 0.17 0.00 -0.19 1.46 4.64 -1.11 -2.26 113.55 116.26 3kxx h SER 681 Ca -0.08 0.00 -0.17 0.00 -0.47 0.00 0.00 61.79 61.08 3kxx h SER 681 Cb 1.62 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.71 3kxx h SER 681 CO 0.16 0.18 -0.53 0.44 -0.87 0.00 0.00 176.83 176.21 3kxx h ASP 682 N 0.00 0.79 -1.00 4.97 3.45 -1.28 -3.08 116.42 120.27 3kxx h ASP 682 Ca -0.00 -0.58 0.07 0.00 0.43 0.00 0.00 57.03 56.94 3kxx h ASP 682 Cb 0.58 -0.23 -0.07 0.00 -0.56 0.00 0.00 39.33 39.06 3kxx h ASP 682 CO 0.02 1.23 0.65 0.58 -1.57 0.00 0.00 179.24 180.16 3kxx h VAL 683 N 0.39 1.09 -0.34 -1.35 2.07 -0.83 -0.99 116.25 116.28 3kxx h VAL 683 Ca -0.01 -0.40 0.02 0.00 0.82 0.00 0.00 66.70 67.13 3kxx h VAL 683 Cb 1.15 -0.19 -0.03 0.00 -1.52 0.00 0.00 31.29 30.70 3kxx h VAL 683 CO 0.11 0.21 0.17 -0.25 0.02 0.00 0.00 177.57 177.84 3kxx h TRP 684 N 1.17 0.32 -0.43 1.57 2.91 -1.40 -1.63 115.95 118.46 3kxx h TRP 684 Ca 0.43 0.01 0.05 0.00 1.13 0.00 0.00 58.89 60.52 3kxx h TRP 684 Cb 0.17 -0.09 -0.05 0.00 -0.51 0.00 0.00 29.16 28.68 3kxx h TRP 684 CO -0.00 0.17 0.16 0.77 -1.03 0.00 0.00 178.44 178.51 3kxx h SER 685 N 0.36 0.17 -1.00 2.65 0.02 -1.22 0.59 113.55 115.11 3kxx h SER 685 Ca 0.14 0.05 0.21 0.00 -0.84 0.00 0.00 61.79 61.35 3kxx h SER 685 Cb 0.05 0.03 -0.11 0.00 0.14 0.00 0.00 62.40 62.51 3kxx h SER 685 CO -0.10 0.13 0.61 0.15 -1.14 0.00 0.00 176.83 176.48 3kxx h PHE 686 N 0.33 1.04 0.01 3.45 3.57 -0.33 0.11 116.94 125.12 3kxx h PHE 686 Ca 0.20 0.03 0.01 0.00 3.53 0.00 0.00 57.97 61.74 3kxx h PHE 686 Cb 0.18 -0.31 -0.01 0.00 2.79 0.00 0.00 35.95 38.61 3kxx h PHE 686 CO -0.15 0.16 -0.04 0.78 -2.23 0.00 0.00 178.31 176.84 3kxx h GLY 687 N 0.69 -0.05 1.99 2.40 0.00 -0.05 0.11 103.07 108.16 3kxx h GLY 687 Ca 0.61 0.04 -0.03 0.00 0.00 0.00 0.00 47.33 47.95 3kxx h GLY 687 CO -0.42 -0.04 -0.13 -2.08 0.00 0.00 0.00 176.54 173.87 3kxx h VAL 688 N -0.07 1.10 -0.30 4.60 2.07 -0.65 -1.90 116.25 121.10 3kxx h VAL 688 Ca 0.01 -0.45 -0.03 0.00 0.82 0.00 0.00 66.70 67.05 3kxx h VAL 688 Cb 0.08 1.23 -0.01 0.00 -1.52 0.00 0.00 31.29 31.08 3kxx h VAL 688 CO -0.03 0.13 0.07 0.25 0.02 0.00 0.00 177.57 178.01 3kxx h LEU 689 N 0.01 0.46 -0.48 2.57 6.46 0.27 -1.66 115.31 122.94 3kxx h LEU 689 Ca 0.00 -0.24 0.07 0.00 -0.12 0.00 0.00 57.88 57.60 3kxx h LEU 689 Cb 0.23 -0.12 -0.06 0.00 -0.73 0.00 0.00 40.66 39.98 3kxx h LEU 689 CO 0.02 0.58 0.13 -0.07 -0.62 0.00 0.00 178.44 178.47 3kxx h LEU 690 N 0.32 0.08 -0.55 2.25 3.38 -0.25 0.68 115.31 121.21 3kxx h LEU 690 Ca 0.09 0.07 0.07 0.00 0.09 0.00 0.00 57.88 58.21 3kxx h LEU 690 Cb 0.30 0.08 -0.06 0.00 0.09 0.00 0.00 40.66 41.07 3kxx h LEU 690 CO 0.00 0.07 0.23 -0.25 0.09 0.00 0.00 178.44 178.58 3kxx h TRP 691 N 0.28 0.40 -0.20 1.13 7.01 -1.19 -0.04 115.95 123.33 3kxx h TRP 691 Ca 0.23 0.03 0.02 0.00 2.11 0.00 0.00 58.89 61.28 3kxx h TRP 691 Cb 0.28 -0.10 -0.02 0.00 -2.10 0.00 0.00 29.16 27.22 3kxx h TRP 691 CO -0.19 0.14 0.07 0.93 -2.79 0.00 0.00 178.44 176.60 3kxx h GLU 692 N 0.43 0.16 -0.72 2.65 5.08 -0.19 -2.79 114.58 119.20 3kxx h GLU 692 Ca 0.26 -0.01 0.03 0.00 -1.00 0.00 0.00 59.36 58.65 3kxx h GLU 692 Cb 0.27 -0.04 -0.05 0.00 0.50 0.00 0.00 28.75 29.44 3kxx h GLU 692 CO -0.24 0.11 0.45 0.82 -1.00 0.00 0.00 179.01 179.15 3kxx h ILE 693 N 0.17 1.10 -0.34 3.13 2.04 0.16 -0.54 117.51 123.23 3kxx h ILE 693 Ca 0.09 -0.30 -0.09 0.00 1.00 0.00 0.00 64.86 65.56 3kxx h ILE 693 Cb 0.05 0.13 -0.05 0.00 -0.74 0.00 0.00 36.82 36.22 3kxx h ILE 693 CO -0.09 0.16 0.11 0.49 0.00 0.00 0.00 178.15 178.82 3kxx n PHE 694 N -4.65 1.15 -0.38 1.37 3.01 -0.13 -2.45 117.46 115.37 3kxx n PHE 694 Ca 0.08 -0.62 0.00 0.00 1.01 0.00 0.00 57.45 57.92 3kxx n PHE 694 Cb 0.09 -0.40 0.00 0.00 -0.01 0.00 0.00 39.48 39.16 3kxx n PHE 694 CO 0.00 0.00 0.00 0.25 1.01 0.00 0.00 176.76 178.02 3kxx n THR 695 N 0.09 0.00 -3.40 4.37 -2.24 -0.77 -4.64 114.28 107.71 3kxx n THR 695 Ca 0.18 -0.11 -0.18 0.00 -2.27 0.00 0.00 64.05 61.67 3kxx n THR 695 Cb 0.82 1.38 0.07 0.00 -2.10 0.00 0.00 70.33 70.50 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 -0.12 -4.64 0.00 3.22 4.77 -0.28 -3.63 117.00 116.32 3kxx n LEU 696 Ca 0.00 -0.74 0.00 0.00 -0.03 0.00 0.00 56.01 55.24 3kxx n LEU 696 Cb 0.10 -3.03 0.00 0.00 -2.33 0.00 0.00 43.42 38.16 3kxx n LEU 696 CO 0.00 0.25 0.00 0.61 -1.33 0.00 0.00 177.39 176.92 3kxx n GLY 697 N -1.30 0.86 3.70 -0.72 0.00 -0.96 -3.96 105.19 102.81 3kxx n GLY 697 Ca -0.15 -0.33 -0.30 0.00 0.00 0.00 0.00 46.02 45.24 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 -2.30 1.64 -0.24 -0.02 0.00 -1.24 -5.01 107.32 100.15 3kxx s GLY 698 Ca 0.00 0.17 -0.08 0.00 0.00 0.00 0.00 44.72 44.81 3kxx s GLY 698 CO 0.00 0.63 0.10 -0.56 0.00 0.00 0.00 173.10 173.27 3kxx s SER 699 N -3.16 5.51 0.23 1.64 0.01 -1.26 -4.78 113.70 111.89 3kxx s SER 699 Ca 0.64 -0.08 -0.30 0.00 1.31 0.00 0.00 55.95 57.52 3kxx s SER 699 Cb -0.19 -1.99 -0.15 0.00 0.21 0.00 0.00 66.02 63.90 3kxx s SER 699 CO 0.58 0.01 1.06 -2.65 0.41 0.00 0.00 173.24 172.65 3kxx n PRO 700 N 4.62 1.20 -3.67 12.44 -0.02 -1.26 -3.09 135.00 145.21 3kxx n PRO 700 Ca -0.16 0.42 -0.25 0.00 -2.02 0.00 0.00 63.50 61.50 3kxx n PRO 700 Cb 0.52 -1.83 0.01 0.00 -0.02 0.00 0.00 33.50 32.18 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 0.82 -2.10 -1.70 6.00 4.02 -1.26 -4.82 117.16 118.12 3kxx n TYR 701 Ca 0.13 0.70 -0.42 0.00 -0.01 0.00 0.00 57.90 58.30 3kxx n TYR 701 Cb 0.28 -3.16 -0.03 0.00 -0.02 0.00 0.00 39.34 36.41 3kxx n TYR 701 CO 0.00 0.00 0.00 -0.35 -1.01 0.00 0.00 176.86 175.50 3kxx n PRO 702 N -3.13 2.77 -0.03 -0.72 -0.04 -1.18 -2.01 135.00 130.66 3kxx n PRO 702 Ca -0.18 1.01 0.00 0.00 -0.04 0.00 0.00 63.50 64.28 3kxx n PRO 702 Cb 0.62 -2.88 0.00 0.00 -0.04 0.00 0.00 33.50 31.19 3kxx n PRO 702 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3kxx n GLY 703 N 4.14 1.59 3.50 0.55 0.00 -1.26 -5.02 105.19 108.70 3kxx n GLY 703 Ca 0.17 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.79 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 -2.58 5.22 0.43 1.61 1.01 -0.85 -5.07 120.40 120.16 3kxx s VAL 704 Ca 0.00 -0.35 -0.23 0.00 0.00 0.00 0.00 61.98 61.40 3kxx s VAL 704 Cb 0.00 -3.74 -0.08 0.00 0.00 0.00 0.00 36.38 32.56 3kxx s VAL 704 CO 0.00 -0.08 1.10 -2.16 0.00 0.00 0.00 175.10 173.96 3kxx s PRO 705 N 1.70 3.95 0.24 2.72 0.04 -1.26 -4.83 135.00 137.55 3kxx s PRO 705 Ca 0.06 1.61 -0.16 0.00 0.04 0.00 0.00 61.00 62.54 3kxx s PRO 705 Cb -0.18 -2.43 0.27 0.00 0.04 0.00 0.00 34.50 32.20 3kxx s PRO 705 CO 0.10 -0.35 1.56 0.28 0.04 0.00 0.00 177.00 178.63 3kxx h VAL 706 N 1.98 0.02 -0.66 -0.36 2.07 -1.97 0.12 116.25 117.45 3kxx h VAL 706 Ca -0.49 0.00 0.11 0.00 0.82 0.00 0.00 66.70 67.14 3kxx h VAL 706 Cb 1.23 0.02 -0.08 0.00 -1.52 0.00 0.00 31.29 30.94 3kxx h VAL 706 CO 0.61 0.00 0.26 -0.33 0.02 0.00 0.00 177.57 178.13 3kxx h GLU 707 N -0.01 0.42 -0.08 1.57 3.07 -2.03 -1.40 114.58 116.12 3kxx h GLU 707 Ca 0.36 -0.03 -0.06 0.00 -0.50 0.00 0.00 59.36 59.14 3kxx h GLU 707 Cb 0.62 -0.10 -0.01 0.00 -0.84 0.00 0.00 28.75 28.42 3kxx h GLU 707 CO -0.97 0.28 -0.23 1.49 -1.40 0.00 0.00 179.01 178.18 3kxx h GLU 708 N 0.44 0.14 -0.48 2.33 4.57 -1.37 -3.20 114.58 117.00 3kxx h GLU 708 Ca 0.34 -0.04 -0.08 0.00 -1.18 0.00 0.00 59.36 58.40 3kxx h GLU 708 Cb 0.44 -0.02 -0.02 0.00 -0.16 0.00 0.00 28.75 28.99 3kxx h GLU 708 CO -0.33 0.37 -0.01 1.25 -1.18 0.00 0.00 179.01 179.11 3kxx h LEU 709 N 0.13 0.85 -0.91 1.64 5.85 -0.46 -3.03 115.31 119.38 3kxx h LEU 709 Ca 0.02 -0.31 0.23 0.00 0.84 0.00 0.00 57.88 58.66 3kxx h LEU 709 Cb 0.48 -0.23 -0.17 0.00 0.37 0.00 0.00 40.66 41.12 3kxx h LEU 709 CO 0.03 0.96 -0.01 -0.26 -0.34 0.00 0.00 178.44 178.82 3kxx h PHE 710 N 0.72 -0.10 -0.06 1.25 0.05 -1.52 0.11 116.94 117.38 3kxx h PHE 710 Ca 0.14 0.07 -0.14 0.00 3.82 0.00 0.00 57.97 61.85 3kxx h PHE 710 Cb 0.53 0.19 0.01 0.00 2.00 0.00 0.00 35.95 38.68 3kxx h PHE 710 CO 0.04 -0.37 -0.51 -0.22 -0.18 0.00 0.00 178.31 177.07 3kxx h LYS 711 N 0.04 0.46 -0.87 1.51 3.64 -1.73 -3.28 116.57 116.34 3kxx h LYS 711 Ca 0.52 -0.41 0.04 0.00 -1.27 0.00 0.00 60.65 59.54 3kxx h LYS 711 Cb 1.00 0.10 -0.05 0.00 -0.41 0.00 0.00 32.23 32.86 3kxx h LYS 711 CO -0.85 1.05 0.57 -0.07 -2.27 0.00 0.00 179.45 177.88 3kxx h LEU 712 N 0.01 0.93 -1.43 5.20 3.38 -1.01 -2.11 115.31 120.27 3kxx h LEU 712 Ca -0.05 -0.01 0.03 0.00 0.09 0.00 0.00 57.88 57.95 3kxx h LEU 712 Cb 1.18 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 41.68 3kxx h LEU 712 CO 0.10 0.63 0.42 -0.07 0.09 0.00 0.00 178.44 179.61 3kxx h LEU 713 N 1.07 0.64 -0.44 1.67 3.38 -0.92 -0.15 115.31 120.57 3kxx h LEU 713 Ca 0.35 -0.01 -0.18 0.00 0.09 0.00 0.00 57.88 58.14 3kxx h LEU 713 Cb 0.06 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.65 3kxx h LEU 713 CO -0.11 0.44 -0.74 0.11 0.09 0.00 0.00 178.44 178.23 3kxx h LYS 714 N 0.74 0.31 0.00 1.13 1.57 -1.46 -2.66 116.57 116.20 3kxx h LYS 714 Ca 0.25 -0.26 -0.01 0.00 -1.87 0.00 0.00 60.65 58.76 3kxx h LYS 714 Cb 0.08 0.06 -0.00 0.00 0.08 0.00 0.00 32.23 32.44 3kxx h LYS 714 CO -0.07 0.91 -0.06 0.93 -0.57 0.00 0.00 179.45 180.59 3kxx h GLU 715 N 0.21 0.00 0.00 3.15 4.39 -0.91 -3.45 114.58 117.96 3kxx h GLU 715 Ca -0.03 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.67 3kxx h GLU 715 Cb 1.31 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.96 3kxx h GLU 715 CO 0.12 0.06 0.00 0.41 -1.16 0.00 0.00 179.01 178.44 3kxx n GLY 716 N -1.30 1.45 3.71 -3.84 0.00 -0.85 -5.09 105.19 99.28 3kxx n GLY 716 Ca -0.03 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.59 3kxx n GLY 716 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89 3kxx n HIS 717 N -0.82 2.22 -3.75 1.61 -0.00 -0.16 -5.01 115.22 109.33 3kxx n HIS 717 Ca 0.00 0.48 -0.13 0.00 -0.00 0.00 0.00 57.72 58.07 3kxx n HIS 717 Cb 0.00 -2.39 -0.09 0.00 -0.00 0.00 0.00 29.99 27.51 3kxx n HIS 717 CO 0.00 0.00 0.00 1.03 -0.00 0.00 0.00 176.34 177.37 3kxx s ARG 718 N -2.33 0.58 0.65 1.57 1.81 -1.26 -4.72 118.95 115.25 3kxx s ARG 718 Ca 0.62 0.13 -0.18 0.00 -1.72 0.00 0.00 55.73 54.58 3kxx s ARG 718 Cb -0.49 0.27 -0.01 0.00 -0.45 0.00 0.00 34.95 34.27 3kxx s ARG 718 CO 0.57 -0.13 1.25 -1.64 -0.68 0.00 0.00 175.30 174.66 3kxx s MET 719 N -0.66 2.61 0.56 3.54 -1.94 -1.26 -5.01 119.30 117.13 3kxx s MET 719 Ca -0.08 1.92 -0.07 0.00 -1.71 0.00 0.00 55.69 55.75 3kxx s MET 719 Cb -0.04 -1.87 -0.02 0.00 2.01 0.00 0.00 34.83 34.91 3kxx s MET 719 CO 0.03 -1.52 0.89 -0.51 -0.01 0.00 0.00 175.02 173.90 3kxx s ASP 720 N -1.60 5.96 0.06 3.03 1.01 -1.26 -4.99 116.67 118.88 3kxx s ASP 720 Ca 0.79 0.95 -0.30 0.00 0.71 0.00 0.00 52.55 54.69 3kxx s ASP 720 Cb -0.33 -2.07 -0.09 0.00 1.01 0.00 0.00 42.92 41.44 3kxx s ASP 720 CO 0.39 -0.85 1.83 -0.75 0.21 0.00 0.00 175.17 175.99 3kxx s LYS 721 N -4.95 4.15 0.60 8.23 2.20 -1.26 -4.96 119.74 123.76 3kxx s LYS 721 Ca 0.52 2.50 -0.20 0.00 -0.36 0.00 0.00 55.97 58.43 3kxx s LYS 721 Cb -0.11 -3.88 -0.03 0.00 -1.51 0.00 0.00 37.83 32.31 3kxx s LYS 721 CO 0.47 -0.87 1.32 -2.14 -0.36 0.00 0.00 175.35 173.77 3kxx s PRO 722 N 3.60 2.82 0.44 4.03 0.02 -1.26 -4.94 135.00 139.70 3kxx s PRO 722 Ca 0.82 2.13 -0.25 0.00 0.02 0.00 0.00 61.00 63.71 3kxx s PRO 722 Cb -0.42 -2.02 -0.08 0.00 0.02 0.00 0.00 34.50 32.00 3kxx s PRO 722 CO 0.37 -1.41 1.34 -1.12 -0.33 0.00 0.00 177.00 175.85 3kxx s SER 723 N -1.22 6.05 -0.85 2.53 0.01 -1.26 -3.00 113.70 115.96 3kxx s SER 723 Ca 0.78 2.74 -0.01 0.00 1.31 0.00 0.00 55.95 60.76 3kxx s SER 723 Cb -0.38 -2.64 -0.01 0.00 0.21 0.00 0.00 66.02 63.19 3kxx s SER 723 CO 0.43 -1.04 0.72 -3.20 0.41 0.00 0.00 173.24 170.55 3kxx n ASN 724 N -0.13 -2.77 -3.71 2.44 5.15 -1.26 -4.87 115.26 110.11 3kxx n ASN 724 Ca 0.05 -0.47 -0.15 0.00 -0.60 0.00 0.00 54.58 53.41 3kxx n ASN 724 Cb 0.43 -3.89 -0.15 0.00 -0.53 0.00 0.00 39.78 35.65 3kxx n ASN 724 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 3kxx s THR 726 N 1.71 2.21 0.42 0.00 -4.23 -1.26 -4.88 115.64 109.62 3kxx s THR 726 Ca -0.03 0.18 0.10 0.00 -1.18 0.00 0.00 61.69 60.76 3kxx s THR 726 Cb -0.12 -3.10 0.29 0.00 1.34 0.00 0.00 72.50 70.92 3kxx s THR 726 CO -0.06 0.01 2.03 0.78 -0.54 0.00 0.00 174.62 176.84 3kxx h ASN 727 N 2.04 0.41 -0.08 3.99 2.35 -1.99 -2.40 115.58 119.89 3kxx h ASN 727 Ca -0.51 -0.00 -0.00 0.00 -0.55 0.00 0.00 56.30 55.24 3kxx h ASN 727 Cb 1.27 -0.09 -0.00 0.00 0.05 0.00 0.00 38.32 39.55 3kxx h ASN 727 CO 0.60 0.28 0.05 -0.08 -1.65 0.00 0.00 177.43 176.62 3kxx h GLU 728 N 0.48 0.12 -0.79 0.81 4.81 -1.99 -0.51 114.58 117.50 3kxx h GLU 728 Ca 0.20 -0.01 -0.03 0.00 -0.13 0.00 0.00 59.36 59.38 3kxx h GLU 728 Cb 0.20 -0.02 -0.04 0.00 0.63 0.00 0.00 28.75 29.52 3kxx h GLU 728 CO -0.05 0.17 0.37 -0.07 -0.73 0.00 0.00 179.01 178.70 3kxx h LEU 729 N 0.04 1.04 -0.74 1.64 3.38 -1.84 -2.32 115.31 116.50 3kxx h LEU 729 Ca 0.03 -0.13 -0.03 0.00 0.09 0.00 0.00 57.88 57.84 3kxx h LEU 729 Cb 0.09 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 40.54 3kxx h LEU 729 CO -0.00 0.88 0.35 0.22 0.09 0.00 0.00 178.44 179.97 3kxx h TYR 730 N 1.13 1.08 -0.08 1.13 3.20 -1.22 -1.97 116.97 120.24 3kxx h TYR 730 Ca 0.27 -0.06 -0.01 0.00 3.14 0.00 0.00 58.73 62.08 3kxx h TYR 730 Cb 0.13 -0.33 -0.00 0.00 1.54 0.00 0.00 36.73 38.06 3kxx h TYR 730 CO 0.01 0.80 0.02 0.52 -1.64 0.00 0.00 178.16 177.88 3kxx h MET 731 N 1.05 0.11 -0.23 1.82 2.86 -0.57 -0.47 114.93 119.49 3kxx h MET 731 Ca 0.25 -0.01 -0.11 0.00 -2.06 0.00 0.00 59.70 57.78 3kxx h MET 731 Cb 0.14 -0.02 -0.00 0.00 0.06 0.00 0.00 31.60 31.77 3kxx h MET 731 CO -0.03 0.10 -0.28 1.98 1.06 0.00 0.00 176.91 179.74 3kxx h MET 732 N 0.11 0.60 -0.26 1.72 1.85 -0.91 -2.07 114.93 115.98 3kxx h MET 732 Ca 0.03 -0.34 0.02 0.00 -0.61 0.00 0.00 59.70 58.80 3kxx h MET 732 Cb 0.05 0.02 -0.02 0.00 0.43 0.00 0.00 31.60 32.07 3kxx h MET 732 CO -0.00 0.94 0.12 0.52 -0.40 0.00 0.00 176.91 178.08 3kxx h MET 733 N 0.30 0.25 -0.23 0.39 2.07 -0.51 -0.78 114.93 116.42 3kxx h MET 733 Ca 0.03 -0.01 0.02 0.00 -2.07 0.00 0.00 59.70 57.66 3kxx h MET 733 Cb 0.85 -0.06 -0.01 0.00 -1.87 0.00 0.00 31.60 30.51 3kxx h MET 733 CO 0.07 0.16 0.15 0.00 1.07 0.00 0.00 176.91 178.36 3kxx h ARG 734 N 0.25 0.24 -0.21 1.72 2.47 -1.11 -1.61 114.38 116.13 3kxx h ARG 734 Ca 0.11 -0.01 -0.04 0.00 -1.26 0.00 0.00 59.98 58.78 3kxx h ARG 734 Cb 0.05 -0.05 -0.01 0.00 -1.65 0.00 0.00 29.97 28.31 3kxx h ARG 734 CO -0.09 0.16 -0.02 -0.44 0.56 0.00 0.00 179.97 180.14 3kxx h ASP 735 N 0.25 0.39 0.04 7.04 3.32 -0.44 -2.69 116.42 124.34 3kxx h ASP 735 Ca 0.09 -0.33 -0.02 0.00 0.02 0.00 0.00 57.03 56.79 3kxx h ASP 735 Cb 0.06 -0.11 -0.00 0.00 0.22 0.00 0.00 39.33 39.50 3kxx h ASP 735 CO -0.02 0.63 -0.06 0.00 -1.72 0.00 0.00 179.24 178.07 3kxx n TRP 737 N -4.43 1.53 -2.18 0.00 8.01 -0.68 -4.14 117.44 115.55 3kxx n TRP 737 Ca -0.02 -1.05 -0.40 0.00 -1.31 0.00 0.00 57.50 54.72 3kxx n TRP 737 Cb 0.16 -0.56 -0.02 0.00 -2.01 0.00 0.00 31.31 28.88 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 -1.78 3.10 0.13 -5.99 2.46 -0.70 -4.92 115.29 107.58 3kxx s HIS 738 Ca 0.30 1.47 -0.25 0.00 0.47 0.00 0.00 55.06 57.05 3kxx s HIS 738 Cb 0.25 -3.59 -0.03 0.00 -0.13 0.00 0.00 32.58 29.08 3kxx s HIS 738 CO 0.06 -1.62 1.63 0.00 -2.47 0.00 0.00 174.74 172.34 3kxx h ALA 739 N 3.27 -0.32 -2.12 1.58 0.00 -1.92 -3.39 119.26 116.35 3kxx h ALA 739 Ca -0.49 0.01 -0.57 0.00 0.00 0.00 0.00 54.91 53.86 3kxx h ALA 739 Cb 1.23 0.50 -0.05 0.00 0.00 0.00 0.00 17.79 19.47 3kxx h ALA 739 CO 0.65 -0.76 0.75 0.08 0.00 0.00 0.00 179.25 179.97 3kxx s VAL 740 N -6.05 4.69 0.26 0.00 1.01 -1.26 -4.85 120.40 114.20 3kxx s VAL 740 Ca -0.15 2.02 -0.01 0.00 0.00 0.00 0.00 61.98 63.84 3kxx s VAL 740 Cb 0.10 -4.30 0.24 0.00 0.00 0.00 0.00 36.38 32.42 3kxx s VAL 740 CO 0.66 -0.14 1.74 -0.65 0.00 0.00 0.00 175.10 176.71 3kxx h PRO 741 N 7.39 0.51 0.00 2.72 0.11 -1.96 0.40 132.00 141.16 3kxx h PRO 741 Ca -0.22 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.86 3kxx h PRO 741 Cb 1.08 -0.11 0.00 0.00 0.11 0.00 0.00 31.00 32.08 3kxx h PRO 741 CO 0.95 0.33 0.00 -1.13 -0.21 0.00 0.00 178.00 177.95 3kxx n SER 742 N -4.95 0.00 -1.44 -2.05 3.41 -1.26 -2.26 113.62 105.07 3kxx n SER 742 Ca 0.17 0.35 0.11 0.00 -0.26 0.00 0.00 58.87 59.24 3kxx n SER 742 Cb 0.47 -0.43 0.34 0.00 -0.26 0.00 0.00 64.21 64.33 3kxx n SER 742 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3kxx n GLN 743 N -1.43 3.02 -3.97 4.33 1.13 0.13 -4.92 117.38 115.67 3kxx n GLN 743 Ca 0.05 -2.75 -0.32 0.00 -1.94 0.00 0.00 57.00 52.05 3kxx n GLN 743 Cb 0.16 -1.67 -0.05 0.00 0.11 0.00 0.00 30.24 28.79 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 -1.23 3.27 0.47 -1.09 0.52 -0.96 -4.88 118.95 115.05 3kxx s ARG 744 Ca 0.50 -0.47 -0.24 0.00 -0.52 0.00 0.00 55.73 55.00 3kxx s ARG 744 Cb 0.28 -2.96 -0.07 0.00 0.52 0.00 0.00 34.95 32.72 3kxx s ARG 744 CO 0.31 0.62 1.37 -1.25 0.02 0.00 0.00 175.30 176.37 3kxx s PRO 745 N -2.23 3.56 0.50 3.54 0.04 -1.26 -5.00 135.00 134.15 3kxx s PRO 745 Ca 0.30 2.27 -0.17 0.00 0.04 0.00 0.00 61.00 63.44 3kxx s PRO 745 Cb -0.13 -2.53 -0.08 0.00 0.04 0.00 0.00 34.50 31.80 3kxx s PRO 745 CO 0.22 -0.86 0.97 0.95 0.04 0.00 0.00 177.00 178.32 3kxx s THR 746 N -1.27 4.51 0.64 1.26 -4.23 -1.26 -4.84 115.64 110.45 3kxx s THR 746 Ca 0.64 1.25 0.31 0.00 -1.18 0.00 0.00 61.69 62.71 3kxx s THR 746 Cb -0.41 -3.70 0.34 0.00 1.34 0.00 0.00 72.50 70.08 3kxx s THR 746 CO 0.51 -0.62 2.01 -0.26 -0.54 0.00 0.00 174.62 175.71 3kxx h PHE 747 N 1.10 0.00 -0.03 3.99 0.04 -1.94 0.22 116.94 120.32 3kxx h PHE 747 Ca -0.47 0.00 -0.16 0.00 2.80 0.00 0.00 57.97 60.14 3kxx h PHE 747 Cb 1.18 0.00 0.01 0.00 2.20 0.00 0.00 35.95 39.34 3kxx h PHE 747 CO 0.63 0.00 -0.60 -0.22 -0.60 0.00 0.00 178.31 177.53 3kxx h LYS 748 N 0.00 0.47 -0.31 1.51 3.64 -1.91 -2.65 116.57 117.31 3kxx h LYS 748 Ca 0.06 -0.46 -0.05 0.00 -1.27 0.00 0.00 60.65 58.93 3kxx h LYS 748 Cb 0.64 0.12 -0.01 0.00 -0.41 0.00 0.00 32.23 32.57 3kxx h LYS 748 CO -0.00 1.10 -0.02 1.96 -2.27 0.00 0.00 179.45 180.22 3kxx h GLN 749 N 0.00 0.56 -0.28 1.90 4.20 -1.03 -2.81 115.11 117.66 3kxx h GLN 749 Ca -0.07 -0.19 0.04 0.00 0.06 0.00 0.00 58.65 58.50 3kxx h GLN 749 Cb 1.28 -0.05 -0.04 0.00 0.30 0.00 0.00 27.48 28.98 3kxx h GLN 749 CO 0.12 0.71 0.05 -0.07 -0.67 0.00 0.00 178.83 178.97 3kxx h LEU 750 N 0.36 -0.00 -1.24 1.46 3.38 -1.05 -0.53 115.31 117.68 3kxx h LEU 750 Ca 0.09 0.05 0.09 0.00 0.09 0.00 0.00 57.88 58.20 3kxx h LEU 750 Cb 0.47 0.07 -0.06 0.00 0.09 0.00 0.00 40.66 41.22 3kxx h LEU 750 CO 0.02 0.03 0.56 0.58 0.09 0.00 0.00 178.44 179.72 3kxx h VAL 751 N 0.15 0.98 -0.34 1.22 2.07 -1.43 0.59 116.25 119.49 3kxx h VAL 751 Ca 0.13 -0.29 -0.04 0.00 0.82 0.00 0.00 66.70 67.32 3kxx h VAL 751 Cb 0.14 0.05 -0.01 0.00 -1.52 0.00 0.00 31.29 29.95 3kxx h VAL 751 CO -0.18 0.16 0.05 -0.33 0.02 0.00 0.00 177.57 177.28 3kxx h GLU 752 N 0.85 0.57 -0.04 1.57 5.08 -0.95 -0.59 114.58 121.06 3kxx h GLU 752 Ca 0.39 -0.16 -0.03 0.00 -1.00 0.00 0.00 59.36 58.56 3kxx h GLU 752 Cb 0.39 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.57 3kxx h GLU 752 CO -0.16 0.65 -0.10 -0.44 -1.00 0.00 0.00 179.01 177.97 3kxx h ASP 753 N 0.39 0.16 0.26 1.42 3.32 -0.42 -2.82 116.42 118.74 3kxx h ASP 753 Ca 0.10 -0.58 0.00 0.00 0.02 0.00 0.00 57.03 56.58 3kxx h ASP 753 Cb 0.37 -0.05 0.00 0.00 0.22 0.00 0.00 39.33 39.87 3kxx h ASP 753 CO 0.01 0.71 0.00 -0.07 -1.72 0.00 0.00 179.24 178.17 3kxx h LEU 754 N -0.38 0.00 0.13 1.55 3.38 0.12 -0.43 115.31 119.68 3kxx h LEU 754 Ca 0.00 0.00 -0.30 0.00 0.09 0.00 0.00 57.88 57.67 3kxx h LEU 754 Cb 0.68 0.00 0.03 0.00 0.09 0.00 0.00 40.66 41.46 3kxx h LEU 754 CO 0.02 0.00 -1.29 -0.78 0.09 0.00 0.00 178.44 176.48 3kxx h ASP 755 N 0.00 0.76 0.94 -0.43 3.58 -0.99 -2.74 116.42 117.54 3kxx h ASP 755 Ca 0.00 -0.74 -0.15 0.00 0.42 0.00 0.00 57.03 56.56 3kxx h ASP 755 Cb 0.13 -0.24 -0.02 0.00 1.72 0.00 0.00 39.33 40.92 3kxx h ASP 755 CO 0.00 1.56 -0.69 0.03 -2.88 0.00 0.00 179.24 177.25 3kxx h ARG 756 N 0.20 0.00 -0.28 0.28 3.08 -1.02 -2.75 114.38 113.89 3kxx h ARG 756 Ca -0.19 0.00 -0.08 0.00 0.07 0.00 0.00 59.98 59.79 3kxx h ARG 756 Cb 1.97 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 32.01 3kxx h ARG 756 CO 0.24 0.69 -0.12 0.82 -1.07 0.00 0.00 179.97 180.53 3kxx h ILE 757 N 0.00 1.29 -0.85 2.04 2.04 -1.18 -0.24 117.51 120.61 3kxx h ILE 757 Ca -0.01 -1.19 0.01 0.00 1.00 0.00 0.00 64.86 64.67 3kxx h ILE 757 Cb 1.35 1.48 -0.04 0.00 -0.74 0.00 0.00 36.82 38.87 3kxx h ILE 757 CO 0.09 0.38 0.57 0.58 0.00 0.00 0.00 178.15 179.76 3kxx h VAL 758 N 0.32 1.21 -0.35 1.67 2.07 -1.46 0.16 116.25 119.87 3kxx h VAL 758 Ca 0.07 -0.40 -0.03 0.00 0.82 0.00 0.00 66.70 67.16 3kxx h VAL 758 Cb 0.63 -0.04 -0.01 0.00 -1.52 0.00 0.00 31.29 30.34 3kxx h VAL 758 CO 0.04 0.21 0.12 0.00 0.02 0.00 0.00 177.57 177.96 3kxx h ALA 759 N 1.32 0.46 -0.18 1.67 0.00 -1.31 -1.74 119.26 119.48 3kxx h ALA 759 Ca 0.31 -0.15 -0.12 0.00 0.00 0.00 0.00 54.91 54.95 3kxx h ALA 759 Cb -0.13 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.52 3kxx h ALA 759 CO -0.07 0.09 -0.39 -0.07 0.00 0.00 0.00 179.25 178.80 3kxx h LEU 760 N 0.42 0.42 -1.25 0.00 3.38 -0.57 -2.60 115.31 115.11 3kxx h LEU 760 Ca 0.11 -0.18 -0.07 0.00 0.09 0.00 0.00 57.88 57.83 3kxx h LEU 760 Cb 0.23 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 40.86 3kxx h LEU 760 CO -0.01 0.78 -0.35 0.74 0.09 0.00 0.00 178.44 179.69 3kxx h THR 761 N 0.34 1.07 -0.53 0.22 2.02 -0.50 -2.73 112.91 112.80 3kxx h THR 761 Ca 0.03 -1.28 -0.01 0.00 0.77 0.00 0.00 66.41 65.92 3kxx h THR 761 Cb 0.84 1.73 -0.03 0.00 -1.74 0.00 0.00 68.15 68.95 3kxx h THR 761 CO 0.07 0.34 0.30 -1.28 0.37 0.00 0.00 175.52 175.32 3kxx h SER 762 N 0.00 0.64 0.16 4.18 0.87 -0.91 -0.03 113.55 118.45 3kxx h SER 762 Ca -0.00 -0.04 0.00 0.00 -1.23 0.00 0.00 61.79 60.52 3kxx h SER 762 Cb 0.70 -0.16 0.00 0.00 -0.44 0.00 0.00 62.40 62.50 3kxx h SER 762 CO 0.05 0.51 0.00 -3.20 -0.53 0.00 0.00 176.83 173.65 3kxx n ASN 763 N -4.41 0.00 0.00 6.23 5.15 -1.03 -5.13 115.26 116.07 3kxx n ASN 763 Ca 0.05 -0.39 0.00 0.00 -0.60 0.00 0.00 54.58 53.63 3kxx n ASN 763 Cb 0.09 -0.12 0.00 0.00 -0.53 0.00 0.00 39.78 39.22 3kxx n ASN 763 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66