#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kuj s LEU 545 N 0.00 4.41 0.31 2.45 2.96 -1.26 -5.05 118.68 122.51 3kuj s LEU 545 Ca 0.00 2.04 0.10 0.00 -0.22 0.00 0.00 54.13 56.05 3kuj s LEU 545 Cb 0.00 -3.59 -0.05 0.00 0.50 0.00 0.00 46.19 43.05 3kuj s LEU 545 CO 0.00 -0.37 -0.04 0.42 -1.32 0.00 0.00 176.35 175.03 3kuj s THR 546 N 0.55 2.76 0.24 3.68 -4.23 -1.26 -5.04 115.64 112.34 3kuj s THR 546 Ca 0.55 -2.07 -0.07 0.00 -1.18 0.00 0.00 61.69 58.92 3kuj s THR 546 Cb -0.29 -2.69 0.22 0.00 1.34 0.00 0.00 72.50 71.07 3kuj s THR 546 CO 0.32 -0.28 1.90 0.00 -0.54 0.00 0.00 174.62 176.01 3kuj h ALA 547 N 1.94 1.16 -0.59 3.99 0.00 -1.99 -1.58 119.26 122.19 3kuj h ALA 547 Ca -0.42 -0.05 0.03 0.00 0.00 0.00 0.00 54.91 54.47 3kuj h ALA 547 Cb 1.25 -0.33 -0.04 0.00 0.00 0.00 0.00 17.79 18.67 3kuj h ALA 547 CO 0.64 0.48 0.36 1.03 0.00 0.00 0.00 179.25 181.76 3kuj h SER 548 N 1.17 0.57 -0.49 0.00 0.87 -1.98 0.18 113.55 113.87 3kuj h SER 548 Ca 0.34 0.01 -0.01 0.00 -1.23 0.00 0.00 61.79 60.90 3kuj h SER 548 Cb -0.06 -0.11 -0.02 0.00 -0.44 0.00 0.00 62.40 61.76 3kuj h SER 548 CO -0.10 0.40 0.25 0.24 -0.53 0.00 0.00 176.83 177.09 3kuj h MET 549 N 0.70 0.70 -0.31 2.24 2.07 -1.85 -2.01 114.93 116.47 3kuj h MET 549 Ca 0.24 -0.09 -0.04 0.00 -2.07 0.00 0.00 59.70 57.74 3kuj h MET 549 Cb 0.04 -0.13 -0.01 0.00 -1.87 0.00 0.00 31.60 29.63 3kuj h MET 549 CO -0.11 0.57 0.03 -0.07 1.07 0.00 0.00 176.91 178.40 3kuj h LEU 550 N 0.65 0.51 -1.66 1.22 3.38 -0.87 -2.67 115.31 115.86 3kuj h LEU 550 Ca 0.17 -0.28 -0.04 0.00 0.09 0.00 0.00 57.88 57.82 3kuj h LEU 550 Cb 0.09 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 40.70 3kuj h LEU 550 CO -0.02 0.66 -0.17 0.00 0.09 0.00 0.00 178.44 179.00 3kuj h ALA 551 N 0.86 1.23 -0.01 1.53 0.00 -0.54 -1.94 119.26 120.39 3kuj h ALA 551 Ca 0.09 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.85 3kuj h ALA 551 Cb 0.39 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.15 3kuj h ALA 551 CO 0.01 0.21 -0.33 0.43 0.00 0.00 0.00 179.25 179.58 3kuj n SER 552 N -3.62 1.07 -4.82 0.00 7.64 -0.77 -4.89 113.62 108.23 3kuj n SER 552 Ca -0.01 -0.88 -0.35 0.00 1.01 0.00 0.00 58.87 58.64 3kuj n SER 552 Cb 0.30 0.20 -0.06 0.00 -1.01 0.00 0.00 64.21 63.64 3kuj n SER 552 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3kuj s ALA 553 N -2.57 3.28 0.26 -0.43 0.00 -0.73 -5.01 121.76 116.56 3kuj s ALA 553 Ca 0.22 0.24 -0.30 0.00 0.00 0.00 0.00 51.96 52.12 3kuj s ALA 553 Cb 0.19 -2.94 -0.13 0.00 0.00 0.00 0.00 23.12 20.24 3kuj s ALA 553 CO 0.55 0.26 1.37 -2.30 0.00 0.00 0.00 175.76 175.65 3kuj n PRO 554 N 0.17 2.04 -0.30 0.00 -0.02 -1.26 -4.85 135.00 130.78 3kuj n PRO 554 Ca 0.02 0.72 0.25 0.00 -2.02 0.00 0.00 63.50 62.47 3kuj n PRO 554 Cb 0.52 -2.36 0.57 0.00 -0.02 0.00 0.00 33.50 32.21 3kuj n PRO 554 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 3kuj h PRO 555 N 3.80 0.28 0.00 0.52 0.11 -1.94 -0.24 132.00 134.53 3kuj h PRO 555 Ca -0.45 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.64 3kuj h PRO 555 Cb 1.28 -0.06 0.00 0.00 0.11 0.00 0.00 31.00 32.32 3kuj h PRO 555 CO 0.72 0.19 0.00 0.00 -0.21 0.00 0.00 178.00 178.70 3kuj n GLN 556 N -4.51 0.09 -0.00 1.05 10.64 -1.26 -2.28 117.38 121.12 3kuj n GLN 556 Ca 0.24 0.33 0.09 0.00 -1.83 0.00 0.00 57.00 55.83 3kuj n GLN 556 Cb 0.93 -1.67 -0.11 0.00 -0.86 0.00 0.00 30.24 28.53 3kuj n GLN 556 CO 0.00 0.00 0.00 0.39 -1.83 0.00 0.00 177.06 175.62 3kuj n GLU 557 N -1.84 0.60 -0.05 2.61 4.71 -0.10 -4.73 120.64 121.84 3kuj n GLU 557 Ca 0.03 -0.00 -0.10 0.00 -0.01 0.00 0.00 57.16 57.07 3kuj n GLU 557 Cb 0.20 -1.42 -0.04 0.00 -1.01 0.00 0.00 31.44 29.17 3kuj n GLU 557 CO 0.00 0.00 0.00 1.96 0.09 0.00 0.00 177.13 179.18 3kuj h GLN 558 N 0.00 0.28 -0.77 3.49 4.20 -1.44 -0.66 115.11 120.21 3kuj h GLN 558 Ca 0.00 -0.04 -0.03 0.00 0.06 0.00 0.00 58.65 58.64 3kuj h GLN 558 Cb 0.47 -0.05 -0.04 0.00 0.30 0.00 0.00 27.48 28.16 3kuj h GLN 558 CO 0.00 0.29 0.36 0.87 -0.67 0.00 0.00 178.83 179.68 3kuj h LYS 559 N 0.20 1.12 -0.54 1.46 1.79 -1.85 -1.65 116.57 117.10 3kuj h LYS 559 Ca 0.07 -0.17 -0.03 0.00 -2.18 0.00 0.00 60.65 58.34 3kuj h LYS 559 Cb 0.10 -0.20 -0.02 0.00 -1.58 0.00 0.00 32.23 30.52 3kuj h LYS 559 CO -0.01 0.88 0.23 0.37 -1.08 0.00 0.00 179.45 179.84 3kuj h GLN 560 N 1.09 0.80 -0.58 3.15 5.75 -1.79 0.17 115.11 123.70 3kuj h GLN 560 Ca 0.26 -0.13 0.02 0.00 -0.15 0.00 0.00 58.65 58.65 3kuj h GLN 560 Cb 0.13 -0.13 -0.03 0.00 1.07 0.00 0.00 27.48 28.52 3kuj h GLN 560 CO -0.03 0.68 0.37 0.52 -2.65 0.00 0.00 178.83 177.72 3kuj h MET 561 N 0.73 0.72 -0.32 1.69 2.86 -0.76 -0.28 114.93 119.57 3kuj h MET 561 Ca 0.18 -0.04 -0.06 0.00 -2.06 0.00 0.00 59.70 57.72 3kuj h MET 561 Cb 0.17 -0.16 -0.01 0.00 0.06 0.00 0.00 31.60 31.65 3kuj h MET 561 CO -0.02 0.48 -0.03 -0.07 1.06 0.00 0.00 176.91 178.33 3kuj h LEU 562 N 0.74 0.59 -0.97 1.22 3.38 -1.10 -3.13 115.31 116.04 3kuj h LEU 562 Ca 0.22 -0.33 0.06 0.00 0.09 0.00 0.00 57.88 57.93 3kuj h LEU 562 Cb -0.03 -0.16 -0.07 0.00 0.09 0.00 0.00 40.66 40.49 3kuj h LEU 562 CO -0.07 0.78 0.62 1.23 0.09 0.00 0.00 178.44 181.08 3kuj h GLY 563 N 0.38 1.47 1.90 0.83 0.00 -0.36 -0.10 103.07 107.20 3kuj h GLY 563 Ca 0.09 -0.46 -0.04 0.00 0.00 0.00 0.00 47.33 46.93 3kuj h GLY 563 CO 0.02 0.33 -0.12 0.83 0.00 0.00 0.00 176.54 177.60 3kuj h GLU 564 N 1.13 0.13 0.08 4.80 5.08 -1.00 0.46 114.58 125.26 3kuj h GLU 564 Ca 0.42 -0.02 -0.32 0.00 -1.00 0.00 0.00 59.36 58.44 3kuj h GLU 564 Cb 0.16 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.36 3kuj h GLU 564 CO -0.17 0.26 -1.72 0.00 -1.00 0.00 0.00 179.01 176.38 3kuj h ARG 565 N 0.12 0.17 -0.09 2.33 2.47 -1.35 -3.38 114.38 114.67 3kuj h ARG 565 Ca 0.03 -0.30 -0.20 0.00 -1.26 0.00 0.00 59.98 58.25 3kuj h ARG 565 Cb 0.29 0.11 0.00 0.00 -1.65 0.00 0.00 29.97 28.73 3kuj h ARG 565 CO 0.02 0.96 -0.77 -0.07 0.56 0.00 0.00 179.97 180.66 3kuj h LEU 566 N 0.05 0.61 -0.32 3.04 3.38 -0.87 -3.38 115.31 117.81 3kuj h LEU 566 Ca -0.31 -0.41 0.06 0.00 0.09 0.00 0.00 57.88 57.32 3kuj h LEU 566 Cb 2.02 -0.18 -0.06 0.00 0.09 0.00 0.00 40.66 42.53 3kuj h LEU 566 CO 0.11 1.17 -0.04 0.15 0.09 0.00 0.00 178.44 179.92 3kuj h PHE 567 N 0.34 -0.10 -0.28 1.13 3.57 -1.07 -1.39 116.94 119.13 3kuj h PHE 567 Ca -0.04 0.03 -0.02 0.00 3.53 0.00 0.00 57.97 61.46 3kuj h PHE 567 Cb 1.37 0.09 -0.02 0.00 2.79 0.00 0.00 35.95 40.18 3kuj h PHE 567 CO 0.06 -0.10 0.08 -1.00 -2.23 0.00 0.00 178.31 175.12 3kuj h PRO 568 N 0.04 0.40 -0.25 6.41 0.13 -1.78 0.25 132.00 137.21 3kuj h PRO 568 Ca 0.16 -0.05 -0.06 0.00 -0.87 0.00 0.00 66.00 65.18 3kuj h PRO 568 Cb 0.23 -0.08 -0.01 0.00 0.13 0.00 0.00 31.00 31.27 3kuj h PRO 568 CO -0.30 0.36 -0.07 -0.07 -0.23 0.00 0.00 178.00 177.69 3kuj h LEU 569 N 0.40 0.49 -0.52 1.56 3.38 -1.55 -1.78 115.31 117.28 3kuj h LEU 569 Ca 0.10 -0.38 -0.14 0.00 0.09 0.00 0.00 57.88 57.55 3kuj h LEU 569 Cb 0.13 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 40.74 3kuj h LEU 569 CO -0.01 0.75 -0.29 0.40 0.09 0.00 0.00 178.44 179.39 3kuj h ILE 570 N 0.22 1.27 -0.42 1.22 2.04 -0.79 -2.70 117.51 118.35 3kuj h ILE 570 Ca 0.06 -1.45 -0.01 0.00 1.00 0.00 0.00 64.86 64.47 3kuj h ILE 570 Cb 0.55 1.26 -0.02 0.00 -0.74 0.00 0.00 36.82 37.86 3kuj h ILE 570 CO 0.03 0.49 0.24 -0.61 0.00 0.00 0.00 178.15 178.29 3kuj h GLN 571 N 0.76 0.56 -0.83 2.37 4.15 -0.49 0.29 115.11 121.91 3kuj h GLN 571 Ca 0.09 -0.05 -0.01 0.00 0.77 0.00 0.00 58.65 59.45 3kuj h GLN 571 Cb 0.85 -0.12 -0.04 0.00 0.21 0.00 0.00 27.48 28.38 3kuj h GLN 571 CO 0.07 0.41 0.48 0.00 -1.93 0.00 0.00 178.83 177.86 3kuj h ALA 572 N 1.69 1.27 -0.02 3.38 0.00 -0.99 -2.14 119.26 122.45 3kuj h ALA 572 Ca 0.15 -0.11 -0.25 0.00 0.00 0.00 0.00 54.91 54.70 3kuj h ALA 572 Cb 0.00 -0.34 0.01 0.00 0.00 0.00 0.00 17.79 17.47 3kuj h ALA 572 CO -0.03 0.60 -0.97 0.52 0.00 0.00 0.00 179.25 179.38 3kuj h MET 573 N 1.16 0.62 -2.16 0.00 2.86 -1.24 -3.42 114.93 112.75 3kuj h MET 573 Ca 0.30 -0.64 -0.50 0.00 -2.06 0.00 0.00 59.70 56.79 3kuj h MET 573 Cb -0.01 0.17 -0.34 0.00 0.06 0.00 0.00 31.60 31.48 3kuj h MET 573 CO -0.05 1.24 -0.86 -1.01 1.06 0.00 0.00 176.91 177.29 3kuj s HIS 574 N -3.38 0.49 0.53 -0.22 3.76 0.01 -5.02 115.29 111.47 3kuj s HIS 574 Ca -0.09 -1.80 0.21 0.00 -0.15 0.00 0.00 55.06 53.23 3kuj s HIS 574 Cb 0.08 -0.68 1.36 0.00 1.11 0.00 0.00 32.58 34.44 3kuj s HIS 574 CO 0.90 -0.91 2.09 -1.35 -0.85 0.00 0.00 174.74 174.63 3kuj h PRO 575 N 5.93 0.00 0.05 8.40 0.11 -1.64 -1.56 132.00 143.29 3kuj h PRO 575 Ca 0.18 0.00 -0.36 0.00 0.11 0.00 0.00 66.00 65.93 3kuj h PRO 575 Cb 0.96 0.00 -0.05 0.00 0.11 0.00 0.00 31.00 32.03 3kuj h PRO 575 CO 0.28 0.00 -2.18 -2.37 -0.21 0.00 0.00 178.00 173.53 3kuj n THR 576 N -4.42 1.61 1.74 -1.15 5.66 -1.26 -4.45 114.28 112.01 3kuj n THR 576 Ca 0.02 -0.67 0.15 0.00 -3.05 0.00 0.00 64.05 60.50 3kuj n THR 576 Cb 0.30 -1.37 0.83 0.00 -1.55 0.00 0.00 70.33 68.54 3kuj n THR 576 CO 0.00 0.00 0.00 0.18 -3.05 0.00 0.00 175.07 172.20 3kuj n LEU 577 N -3.25 0.15 -0.22 1.09 4.77 -1.18 -4.35 117.00 114.01 3kuj n LEU 577 Ca -0.35 0.05 0.02 0.00 -0.03 0.00 0.00 56.01 55.69 3kuj n LEU 577 Cb 1.04 -0.10 0.13 0.00 -2.33 0.00 0.00 43.42 42.17 3kuj n LEU 577 CO 0.37 0.03 0.99 0.00 -1.33 0.00 0.00 177.39 177.45 3kuj h ALA 578 N 3.82 0.86 -0.39 -1.18 0.00 -1.50 0.33 119.26 121.21 3kuj h ALA 578 Ca 0.00 0.10 -0.02 0.00 0.00 0.00 0.00 54.91 54.99 3kuj h ALA 578 Cb 0.15 0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.01 3kuj h ALA 578 CO 0.00 -0.21 0.18 0.78 0.00 0.00 0.00 179.25 180.00 3kuj h GLY 579 N 0.40 0.61 0.86 0.00 0.00 -1.88 0.92 103.07 103.99 3kuj h GLY 579 Ca 0.34 -0.31 -0.06 0.00 0.00 0.00 0.00 47.33 47.31 3kuj h GLY 579 CO -0.35 0.29 -0.06 1.70 0.00 0.00 0.00 176.54 178.12 3kuj h LYS 580 N 0.49 0.51 -0.54 4.80 1.63 -1.67 -1.47 116.57 120.33 3kuj h LYS 580 Ca 0.13 -0.19 -0.04 0.00 -0.85 0.00 0.00 60.65 59.70 3kuj h LYS 580 Cb 0.13 -0.03 -0.02 0.00 -0.60 0.00 0.00 32.23 31.71 3kuj h LYS 580 CO -0.02 0.72 0.17 0.82 -3.45 0.00 0.00 179.45 177.70 3kuj h ILE 581 N 0.27 1.23 -0.45 2.00 2.04 -0.85 -1.04 117.51 120.72 3kuj h ILE 581 Ca 0.07 -0.78 0.01 0.00 1.00 0.00 0.00 64.86 65.16 3kuj h ILE 581 Cb 0.53 0.73 -0.03 0.00 -0.74 0.00 0.00 36.82 37.31 3kuj h ILE 581 CO 0.03 0.29 0.28 0.74 0.00 0.00 0.00 178.15 179.49 3kuj h THR 582 N 0.74 1.09 -0.79 -0.27 2.02 -0.77 0.00 112.91 114.93 3kuj h THR 582 Ca 0.17 -0.20 0.07 0.00 0.77 0.00 0.00 66.41 67.23 3kuj h THR 582 Cb 0.27 0.46 -0.06 0.00 -1.74 0.00 0.00 68.15 67.08 3kuj h THR 582 CO -0.01 0.10 0.46 1.23 0.37 0.00 0.00 175.52 177.68 3kuj h GLY 583 N 0.57 1.19 0.94 2.16 0.00 -0.89 -0.55 103.07 106.49 3kuj h GLY 583 Ca 0.17 -0.32 -0.05 0.00 0.00 0.00 0.00 47.33 47.13 3kuj h GLY 583 CO -0.05 0.18 0.06 -0.33 0.00 0.00 0.00 176.54 176.39 3kuj h MET 584 N 0.81 0.67 0.00 4.80 2.07 -0.66 -2.88 114.93 119.75 3kuj h MET 584 Ca 0.36 -0.18 -0.06 0.00 -2.07 0.00 0.00 59.70 57.75 3kuj h MET 584 Cb 0.25 -0.08 -0.01 0.00 -1.87 0.00 0.00 31.60 29.90 3kuj h MET 584 CO -0.21 0.72 -0.29 -0.07 1.07 0.00 0.00 176.91 178.14 3kuj h LEU 585 N 0.52 0.00 0.00 1.22 4.07 -0.58 -2.80 115.31 117.75 3kuj h LEU 585 Ca 0.12 0.00 0.00 0.00 0.08 0.00 0.00 57.88 58.08 3kuj h LEU 585 Cb 0.38 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.12 3kuj h LEU 585 CO 0.01 0.29 0.00 0.18 -1.08 0.00 0.00 178.44 177.84 3kuj n LEU 586 N -4.12 0.00 0.05 1.67 4.77 -0.25 -1.14 117.00 117.98 3kuj n LEU 586 Ca -0.02 0.42 0.13 0.00 -0.03 0.00 0.00 56.01 56.51 3kuj n LEU 586 Cb 0.34 -0.42 0.52 0.00 -2.33 0.00 0.00 43.42 41.53 3kuj n LEU 586 CO 0.37 -0.24 0.92 -0.62 -1.33 0.00 0.00 177.39 176.49 3kuj n GLU 587 N -1.42 0.12 -1.89 3.23 1.02 -1.06 -4.81 120.64 115.83 3kuj n GLU 587 Ca 0.04 0.11 -0.34 0.00 -0.02 0.00 0.00 57.16 56.95 3kuj n GLU 587 Cb 0.13 -1.64 0.04 0.00 -0.02 0.00 0.00 31.44 29.95 3kuj n GLU 587 CO 0.00 0.00 0.00 0.42 1.18 0.00 0.00 177.13 178.73 3kuj s ILE 588 N -3.05 3.09 0.79 -3.67 1.01 -0.29 -5.00 121.20 114.08 3kuj s ILE 588 Ca 0.12 0.57 -0.12 0.00 0.00 0.00 0.00 60.65 61.22 3kuj s ILE 588 Cb 0.16 -3.12 0.07 0.00 0.01 0.00 0.00 42.46 39.57 3kuj s ILE 588 CO 0.55 -0.25 1.12 1.51 0.00 0.00 0.00 174.94 177.87 3kuj s ASP 589 N -2.23 4.15 0.30 3.58 3.84 -1.26 -4.78 116.67 120.27 3kuj s ASP 589 Ca 0.70 2.00 0.05 0.00 -0.00 0.00 0.00 52.55 55.30 3kuj s ASP 589 Cb -0.23 -2.55 0.47 0.00 -1.38 0.00 0.00 42.92 39.23 3kuj s ASP 589 CO 0.37 -2.28 1.73 0.78 -0.00 0.00 0.00 175.17 175.78 3kuj h ASN 590 N -1.05 0.37 -0.26 2.11 2.35 -1.94 -1.30 115.58 115.85 3kuj h ASN 590 Ca -0.44 -0.13 -0.01 0.00 -0.55 0.00 0.00 56.30 55.17 3kuj h ASN 590 Cb 1.25 -0.10 -0.01 0.00 0.05 0.00 0.00 38.32 39.51 3kuj h ASN 590 CO 0.49 0.66 0.14 -1.28 -1.65 0.00 0.00 177.43 175.79 3kuj h SER 591 N 0.32 0.33 -0.38 5.81 0.87 -2.00 -0.90 113.55 117.60 3kuj h SER 591 Ca 0.04 -0.09 -0.10 0.00 -1.23 0.00 0.00 61.79 60.41 3kuj h SER 591 Cb 0.69 -0.08 -0.02 0.00 -0.44 0.00 0.00 62.40 62.55 3kuj h SER 591 CO 0.05 0.32 -0.13 -0.08 -0.53 0.00 0.00 176.83 176.46 3kuj h GLU 592 N 0.30 0.84 -0.71 2.24 4.57 -1.87 -1.60 114.58 118.35 3kuj h GLU 592 Ca 0.09 -0.30 -0.01 0.00 -1.18 0.00 0.00 59.36 57.96 3kuj h GLU 592 Cb 0.07 -0.06 -0.03 0.00 -0.16 0.00 0.00 28.75 28.57 3kuj h GLU 592 CO -0.01 0.93 0.40 -0.07 -1.18 0.00 0.00 179.01 179.07 3kuj h LEU 593 N 0.75 0.89 -0.62 1.64 3.38 -0.99 0.79 115.31 121.14 3kuj h LEU 593 Ca 0.12 -0.09 -0.03 0.00 0.09 0.00 0.00 57.88 57.96 3kuj h LEU 593 Cb 0.64 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 41.14 3kuj h LEU 593 CO 0.04 0.72 0.26 0.25 0.09 0.00 0.00 178.44 179.80 3kuj h LEU 594 N 0.98 0.86 -0.78 1.67 5.85 -0.99 -1.00 115.31 121.89 3kuj h LEU 594 Ca 0.25 -0.17 0.04 0.00 0.84 0.00 0.00 57.88 58.84 3kuj h LEU 594 Cb 0.03 -0.22 -0.05 0.00 0.37 0.00 0.00 40.66 40.78 3kuj h LEU 594 CO -0.04 0.79 0.49 -0.74 -0.34 0.00 0.00 178.44 178.60 3kuj h HIS 595 N 0.87 0.92 -0.64 1.25 2.76 -0.84 -2.30 115.15 117.17 3kuj h HIS 595 Ca 0.21 0.03 -0.02 0.00 -2.20 0.00 0.00 60.37 58.39 3kuj h HIS 595 Cb 0.19 -0.30 -0.03 0.00 1.55 0.00 0.00 27.41 28.82 3kuj h HIS 595 CO 0.01 0.51 0.32 0.52 -1.30 0.00 0.00 177.93 178.00 3kuj h MET 596 N 0.95 0.90 -0.47 5.26 2.86 -0.39 -0.24 114.93 123.80 3kuj h MET 596 Ca 0.32 -0.11 -0.02 0.00 -2.06 0.00 0.00 59.70 57.83 3kuj h MET 596 Cb 0.05 -0.17 -0.02 0.00 0.06 0.00 0.00 31.60 31.51 3kuj h MET 596 CO -0.13 0.68 0.20 -0.07 1.06 0.00 0.00 176.91 178.66 3kuj h LEU 597 N 0.90 0.59 0.00 1.22 3.38 -0.67 -3.05 115.31 117.68 3kuj h LEU 597 Ca 0.22 -0.06 0.00 0.00 0.09 0.00 0.00 57.88 58.14 3kuj h LEU 597 Cb 0.07 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 40.67 3kuj h LEU 597 CO -0.03 0.53 -0.67 -0.62 0.09 0.00 0.00 178.44 177.74 3kuj n GLU 598 N -4.37 0.26 -3.82 1.13 1.02 -0.74 -4.75 120.64 109.37 3kuj n GLU 598 Ca 0.04 0.06 -0.30 0.00 -0.02 0.00 0.00 57.16 56.94 3kuj n GLU 598 Cb 0.14 -1.65 -0.14 0.00 -0.02 0.00 0.00 31.44 29.76 3kuj n GLU 598 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 3kuj s SER 599 N -4.06 4.12 0.30 1.62 0.15 -0.18 -5.01 113.70 110.63 3kuj s SER 599 Ca 0.06 -2.27 0.04 0.00 0.70 0.00 0.00 55.95 54.48 3kuj s SER 599 Cb 0.14 -1.20 0.65 0.00 -1.71 0.00 0.00 66.02 63.90 3kuj s SER 599 CO 0.73 -0.33 1.82 -0.65 1.20 0.00 0.00 173.24 176.01 3kuj h PRO 600 N 7.31 0.86 -0.56 5.44 0.11 -1.86 -0.58 132.00 142.72 3kuj h PRO 600 Ca -0.07 -0.05 -0.05 0.00 0.11 0.00 0.00 66.00 65.94 3kuj h PRO 600 Cb 0.97 -0.19 -0.03 0.00 0.11 0.00 0.00 31.00 31.86 3kuj h PRO 600 CO 0.52 0.57 0.15 0.93 -0.21 0.00 0.00 178.00 179.95 3kuj h GLU 601 N 0.88 0.86 -0.28 1.05 3.07 -1.95 -0.47 114.58 117.75 3kuj h GLU 601 Ca 0.52 -0.17 -0.06 0.00 -0.50 0.00 0.00 59.36 59.15 3kuj h GLU 601 Cb 0.66 -0.13 -0.01 0.00 -0.84 0.00 0.00 28.75 28.43 3kuj h GLU 601 CO -0.30 0.76 -0.06 0.77 -1.40 0.00 0.00 179.01 178.79 3kuj h SER 602 N 0.83 0.53 -0.39 1.42 0.02 -1.47 -1.76 113.55 112.73 3kuj h SER 602 Ca 0.18 -0.36 0.00 0.00 -0.84 0.00 0.00 61.79 60.77 3kuj h SER 602 Cb 0.29 -0.15 -0.02 0.00 0.14 0.00 0.00 62.40 62.66 3kuj h SER 602 CO -0.00 0.77 0.25 0.25 -1.14 0.00 0.00 176.83 176.95 3kuj h LEU 603 N 0.29 0.46 -0.90 5.07 5.85 -1.05 -2.67 115.31 122.36 3kuj h LEU 603 Ca 0.07 -0.04 -0.03 0.00 0.84 0.00 0.00 57.88 58.73 3kuj h LEU 603 Cb 0.53 -0.12 -0.04 0.00 0.37 0.00 0.00 40.66 41.41 3kuj h LEU 603 CO 0.03 0.36 0.42 -0.09 -0.34 0.00 0.00 178.44 178.81 3kuj h ARG 604 N 0.52 1.21 -0.81 1.25 2.43 -0.97 -0.21 114.38 117.80 3kuj h ARG 604 Ca 0.14 -0.17 -0.01 0.00 -0.81 0.00 0.00 59.98 59.13 3kuj h ARG 604 Cb -0.03 -0.22 -0.04 0.00 -0.42 0.00 0.00 29.97 29.26 3kuj h ARG 604 CO -0.03 0.92 0.47 1.03 -1.51 0.00 0.00 179.97 180.85 3kuj h SER 605 N 1.20 0.99 -0.24 -3.80 0.87 -1.16 0.16 113.55 111.57 3kuj h SER 605 Ca 0.29 -0.08 -0.15 0.00 -1.23 0.00 0.00 61.79 60.63 3kuj h SER 605 Cb 0.10 -0.25 0.00 0.00 -0.44 0.00 0.00 62.40 61.81 3kuj h SER 605 CO -0.04 0.78 -0.43 0.11 -0.53 0.00 0.00 176.83 176.72 3kuj h LYS 606 N 1.12 0.72 -0.38 2.24 1.79 -1.10 -2.24 116.57 118.71 3kuj h LYS 606 Ca 0.29 -0.45 0.02 0.00 -2.18 0.00 0.00 60.65 58.32 3kuj h LYS 606 Cb -0.02 0.05 -0.03 0.00 -1.58 0.00 0.00 32.23 30.66 3kuj h LYS 606 CO -0.05 1.07 0.23 0.28 -1.08 0.00 0.00 179.45 179.90 3kuj h VAL 607 N 0.45 1.04 -0.92 0.50 2.07 -0.84 -1.03 116.25 117.51 3kuj h VAL 607 Ca 0.01 -0.16 -0.02 0.00 0.82 0.00 0.00 66.70 67.36 3kuj h VAL 607 Cb 1.03 0.54 -0.04 0.00 -1.52 0.00 0.00 31.29 31.30 3kuj h VAL 607 CO 0.10 0.08 0.51 0.44 0.02 0.00 0.00 177.57 178.72 3kuj h ASP 608 N 0.46 1.14 -0.32 0.57 3.32 -0.60 0.34 116.42 121.32 3kuj h ASP 608 Ca 0.15 -0.09 -0.05 0.00 0.02 0.00 0.00 57.03 57.06 3kuj h ASP 608 Cb 0.01 -0.29 -0.01 0.00 0.22 0.00 0.00 39.33 39.26 3kuj h ASP 608 CO -0.07 0.90 0.02 -0.08 -1.72 0.00 0.00 179.24 178.29 3kuj h GLU 609 N 1.28 0.55 -0.65 3.56 4.57 -1.19 -0.88 114.58 121.82 3kuj h GLU 609 Ca 0.32 -0.17 -0.01 0.00 -1.18 0.00 0.00 59.36 58.33 3kuj h GLU 609 Cb 0.01 -0.05 -0.03 0.00 -0.16 0.00 0.00 28.75 28.51 3kuj h GLU 609 CO -0.05 0.67 0.37 0.00 -1.18 0.00 0.00 179.01 178.82 3kuj h ALA 610 N 0.86 0.84 -0.42 2.92 0.00 -0.84 -1.88 119.26 120.73 3kuj h ALA 610 Ca 0.09 -0.10 -0.05 0.00 0.00 0.00 0.00 54.91 54.85 3kuj h ALA 610 Cb 0.41 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.92 3kuj h ALA 610 CO 0.01 0.34 0.07 0.28 0.00 0.00 0.00 179.25 179.95 3kuj h VAL 611 N 0.89 1.24 -0.59 0.00 2.07 -0.88 0.77 116.25 119.76 3kuj h VAL 611 Ca 0.23 -0.88 0.04 0.00 0.82 0.00 0.00 66.70 66.90 3kuj h VAL 611 Cb 0.02 1.00 -0.04 0.00 -1.52 0.00 0.00 31.29 30.75 3kuj h VAL 611 CO -0.04 0.31 0.34 0.00 0.02 0.00 0.00 177.57 178.20 3kuj h ALA 612 N 0.93 0.76 -0.14 1.67 0.00 -1.00 0.47 119.26 121.95 3kuj h ALA 612 Ca 0.13 -0.00 -0.05 0.00 0.00 0.00 0.00 54.91 54.98 3kuj h ALA 612 Cb 0.38 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 18.02 3kuj h ALA 612 CO 0.01 0.05 -0.11 0.28 0.00 0.00 0.00 179.25 179.48 3kuj h VAL 613 N 0.66 1.34 -0.47 0.00 2.07 -1.21 -2.39 116.25 116.26 3kuj h VAL 613 Ca 0.25 -1.23 0.00 0.00 0.82 0.00 0.00 66.70 66.54 3kuj h VAL 613 Cb 0.07 1.84 -0.02 0.00 -1.52 0.00 0.00 31.29 31.66 3kuj h VAL 613 CO -0.13 0.36 0.30 0.25 0.02 0.00 0.00 177.57 178.37 3kuj h LEU 614 N -0.04 0.55 -0.77 2.57 5.85 -0.67 -0.50 115.31 122.31 3kuj h LEU 614 Ca 0.03 -0.03 -0.12 0.00 0.84 0.00 0.00 57.88 58.60 3kuj h LEU 614 Cb 0.62 -0.14 -0.01 0.00 0.37 0.00 0.00 40.66 41.50 3kuj h LEU 614 CO 0.03 0.42 -0.31 1.56 -0.34 0.00 0.00 178.44 179.80 3kuj h GLN 615 N 0.63 0.58 -0.70 1.25 4.20 -0.94 0.66 115.11 120.80 3kuj h GLN 615 Ca 0.17 -0.26 -0.05 0.00 0.06 0.00 0.00 58.65 58.58 3kuj h GLN 615 Cb -0.04 -0.02 -0.03 0.00 0.30 0.00 0.00 27.48 27.69 3kuj h GLN 615 CO -0.03 0.83 0.25 0.00 -0.67 0.00 0.00 178.83 179.20 3kuj h ALA 616 N 1.16 0.91 -0.31 3.87 0.00 -1.23 -1.24 119.26 122.42 3kuj h ALA 616 Ca 0.06 -0.20 -0.01 0.00 0.00 0.00 0.00 54.91 54.76 3kuj h ALA 616 Cb 0.78 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 3kuj h ALA 616 CO 0.06 0.56 0.14 1.25 0.00 0.00 0.00 179.25 181.27 3kuj h HIS 617 N 1.01 0.46 -0.75 0.00 -0.00 -0.47 -1.90 115.15 113.50 3kuj h HIS 617 Ca 0.23 -0.03 0.00 0.00 -0.00 0.00 0.00 60.37 60.58 3kuj h HIS 617 Cb 0.25 -0.14 -0.04 0.00 -0.00 0.00 0.00 27.41 27.49 3kuj h HIS 617 CO 0.02 0.41 0.47 1.96 -0.00 0.00 0.00 177.93 180.79 3kuj h GLN 618 N 0.37 1.00 -0.38 5.26 4.20 -0.76 -2.97 115.11 121.83 3kuj h GLN 618 Ca 0.11 -0.08 -0.03 0.00 0.06 0.00 0.00 58.65 58.71 3kuj h GLN 618 Cb 0.13 -0.22 -0.02 0.00 0.30 0.00 0.00 27.48 27.68 3kuj h GLN 618 CO -0.01 0.69 0.12 0.00 -0.67 0.00 0.00 178.83 178.96 3kuj h ALA 619 N 1.25 0.50 -0.01 3.87 0.00 -1.08 -3.51 119.26 120.29 3kuj h ALA 619 Ca 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 54.91 55.02 3kuj h ALA 619 Cb -0.07 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 17.57 3kuj h ALA 619 CO -0.05 0.14 0.00 0.36 0.00 0.00 0.00 179.25 179.70