#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ktr s PRO 544 N 0.00 2.18 -0.04 -1.46 0.02 -1.26 -5.00 135.00 129.43 3ktr s PRO 544 Ca 0.00 1.29 -0.29 0.00 0.02 0.00 0.00 61.00 62.01 3ktr s PRO 544 Cb 0.00 -1.88 -0.02 0.00 0.02 0.00 0.00 34.50 32.62 3ktr s PRO 544 CO 0.00 -1.72 0.97 -1.17 -0.33 0.00 0.00 177.00 174.76 3ktr s LEU 545 N -5.79 4.32 0.25 -5.54 2.96 -1.26 -5.05 118.68 108.56 3ktr s LEU 545 Ca 0.64 1.58 0.12 0.00 -0.22 0.00 0.00 54.13 56.24 3ktr s LEU 545 Cb -0.19 -3.54 -0.05 0.00 0.50 0.00 0.00 46.19 42.92 3ktr s LEU 545 CO 0.53 -0.32 -0.20 0.28 -1.32 0.00 0.00 176.35 175.32 3ktr s THR 546 N 1.38 2.53 0.42 3.68 -1.32 -1.26 -5.04 115.64 116.04 3ktr s THR 546 Ca 0.50 -2.24 0.09 0.00 -1.21 0.00 0.00 61.69 58.82 3ktr s THR 546 Cb -0.20 -2.29 0.28 0.00 -1.51 0.00 0.00 72.50 68.77 3ktr s THR 546 CO 0.24 -0.31 2.05 0.00 -2.21 0.00 0.00 174.62 174.39 3ktr h ALA 547 N 2.54 1.77 -0.33 11.08 0.00 -1.99 -1.67 119.26 130.67 3ktr h ALA 547 Ca -0.42 -0.02 -0.15 0.00 0.00 0.00 0.00 54.91 54.32 3ktr h ALA 547 Cb 1.24 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.88 3ktr h ALA 547 CO 0.56 0.19 -0.38 0.77 0.00 0.00 0.00 179.25 180.39 3ktr h SER 548 N 0.50 0.84 -0.27 0.00 0.02 -1.99 -1.97 113.55 110.67 3ktr h SER 548 Ca 0.16 -0.37 0.05 0.00 -0.84 0.00 0.00 61.79 60.78 3ktr h SER 548 Cb 0.04 -0.23 -0.04 0.00 0.14 0.00 0.00 62.40 62.30 3ktr h SER 548 CO -0.04 1.12 0.00 0.24 -1.14 0.00 0.00 176.83 177.02 3ktr h MET 549 N 0.65 0.08 -0.45 3.45 2.07 -1.74 -2.77 114.93 116.23 3ktr h MET 549 Ca 0.06 -0.01 -0.04 0.00 -2.07 0.00 0.00 59.70 57.64 3ktr h MET 549 Cb 0.94 -0.02 -0.02 0.00 -1.87 0.00 0.00 31.60 30.63 3ktr h MET 549 CO 0.09 0.06 0.11 -0.07 1.07 0.00 0.00 176.91 178.16 3ktr h LEU 550 N 0.09 0.62 -2.28 1.22 3.38 -1.30 -2.26 115.31 114.78 3ktr h LEU 550 Ca 0.13 -0.10 -0.01 0.00 0.09 0.00 0.00 57.88 57.99 3ktr h LEU 550 Cb 0.17 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 40.76 3ktr h LEU 550 CO -0.22 0.62 -0.05 0.00 0.09 0.00 0.00 178.44 178.88 3ktr h ALA 551 N 1.47 1.39 0.00 1.53 0.00 -1.07 -1.87 119.26 120.71 3ktr h ALA 551 Ca 0.15 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.02 3ktr h ALA 551 Cb 0.25 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.03 3ktr h ALA 551 CO -0.00 0.06 0.00 0.43 0.00 0.00 0.00 179.25 179.74 3ktr n SER 552 N -3.70 0.00 -4.33 0.00 7.64 -0.85 -4.86 113.62 107.51 3ktr n SER 552 Ca -0.02 -0.18 -0.28 0.00 1.01 0.00 0.00 58.87 59.40 3ktr n SER 552 Cb 0.14 -0.22 -0.14 0.00 -1.01 0.00 0.00 64.21 62.99 3ktr n SER 552 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3ktr s ALA 553 N -2.44 2.13 0.42 -0.43 0.00 -0.70 -5.12 121.76 115.61 3ktr s ALA 553 Ca 0.23 -1.30 -0.24 0.00 0.00 0.00 0.00 51.96 50.66 3ktr s ALA 553 Cb 0.15 -0.38 -0.11 0.00 0.00 0.00 0.00 23.12 22.78 3ktr s ALA 553 CO 0.31 0.48 0.91 -2.30 0.00 0.00 0.00 175.76 175.16 3ktr n PRO 554 N 1.36 1.16 -0.32 0.00 -0.02 -1.26 -4.69 135.00 131.23 3ktr n PRO 554 Ca -0.18 0.42 0.15 0.00 -2.02 0.00 0.00 63.50 61.87 3ktr n PRO 554 Cb 0.53 -1.92 0.32 0.00 -0.02 0.00 0.00 33.50 32.41 3ktr n PRO 554 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 3ktr h PRO 555 N 1.37 0.10 -0.24 0.52 0.10 -1.99 0.36 132.00 132.23 3ktr h PRO 555 Ca -0.43 -0.01 -0.11 0.00 0.10 0.00 0.00 66.00 65.55 3ktr h PRO 555 Cb 1.35 -0.02 -0.01 0.00 0.10 0.00 0.00 31.00 32.42 3ktr h PRO 555 CO 0.56 0.07 -0.33 0.37 0.10 0.00 0.00 178.00 178.76 3ktr h GLN 556 N 0.10 0.49 -0.22 1.05 5.75 -2.01 -2.44 115.11 117.83 3ktr h GLN 556 Ca 0.60 -0.22 -0.17 0.00 -0.15 0.00 0.00 58.65 58.71 3ktr h GLN 556 Cb 1.27 -0.01 -0.00 0.00 1.07 0.00 0.00 27.48 29.80 3ktr h GLN 556 CO -0.77 0.76 -0.54 0.93 -2.65 0.00 0.00 178.83 176.56 3ktr h GLU 557 N 0.42 0.65 -0.85 1.69 5.08 -1.42 -2.73 114.58 117.43 3ktr h GLU 557 Ca 0.05 -0.41 0.07 0.00 -1.00 0.00 0.00 59.36 58.07 3ktr h GLU 557 Cb 0.78 0.04 -0.06 0.00 0.50 0.00 0.00 28.75 30.01 3ktr h GLU 557 CO 0.06 1.02 0.52 1.96 -1.00 0.00 0.00 179.01 181.58 3ktr h GLN 558 N 0.50 0.91 -0.57 2.33 4.20 -0.72 0.76 115.11 122.52 3ktr h GLN 558 Ca 0.01 -0.05 0.01 0.00 0.06 0.00 0.00 58.65 58.68 3ktr h GLN 558 Cb 1.10 -0.20 -0.03 0.00 0.30 0.00 0.00 27.48 28.65 3ktr h GLN 558 CO 0.11 0.60 0.38 0.87 -0.67 0.00 0.00 178.83 180.11 3ktr h LYS 559 N 0.93 0.74 -0.55 1.46 1.79 -1.20 0.02 116.57 119.76 3ktr h LYS 559 Ca 0.38 -0.04 -0.05 0.00 -2.18 0.00 0.00 60.65 58.76 3ktr h LYS 559 Cb 0.22 -0.17 -0.02 0.00 -1.58 0.00 0.00 32.23 30.68 3ktr h LYS 559 CO -0.19 0.49 0.16 0.37 -1.08 0.00 0.00 179.45 179.20 3ktr h GLN 560 N 0.76 0.86 -0.46 3.15 5.75 -1.07 0.64 115.11 124.75 3ktr h GLN 560 Ca 0.21 -0.19 -0.02 0.00 -0.15 0.00 0.00 58.65 58.51 3ktr h GLN 560 Cb -0.07 -0.12 -0.02 0.00 1.07 0.00 0.00 27.48 28.34 3ktr h GLN 560 CO -0.06 0.79 0.22 0.52 -2.65 0.00 0.00 178.83 177.66 3ktr h MET 561 N 0.77 0.66 -0.49 1.69 2.86 -0.50 -0.43 114.93 119.49 3ktr h MET 561 Ca 0.18 -0.10 -0.02 0.00 -2.06 0.00 0.00 59.70 57.70 3ktr h MET 561 Cb 0.30 -0.12 -0.02 0.00 0.06 0.00 0.00 31.60 31.81 3ktr h MET 561 CO -0.00 0.56 0.24 -0.07 1.06 0.00 0.00 176.91 178.70 3ktr h LEU 562 N 0.60 0.64 -1.06 1.22 3.38 -0.77 -2.93 115.31 116.40 3ktr h LEU 562 Ca 0.16 -0.13 -0.02 0.00 0.09 0.00 0.00 57.88 57.98 3ktr h LEU 562 Cb 0.12 -0.17 -0.04 0.00 0.09 0.00 0.00 40.66 40.67 3ktr h LEU 562 CO -0.02 0.59 0.39 1.23 0.09 0.00 0.00 178.44 180.72 3ktr h GLY 563 N 0.65 1.12 1.20 0.83 0.00 -0.50 -0.96 103.07 105.41 3ktr h GLY 563 Ca 0.17 -0.52 0.05 0.00 0.00 0.00 0.00 47.33 47.03 3ktr h GLY 563 CO -0.02 0.49 0.42 0.83 0.00 0.00 0.00 176.54 178.26 3ktr h GLU 564 N 1.05 0.68 0.14 4.80 4.39 -0.90 0.15 114.58 124.89 3ktr h GLU 564 Ca 0.26 -0.04 -0.30 0.00 0.34 0.00 0.00 59.36 59.62 3ktr h GLU 564 Cb 0.06 -0.15 0.00 0.00 -0.10 0.00 0.00 28.75 28.56 3ktr h GLU 564 CO -0.04 0.45 -1.47 0.00 -1.16 0.00 0.00 179.01 176.79 3ktr h ARG 565 N 0.70 0.30 -0.15 2.33 2.47 -1.33 -3.35 114.38 115.34 3ktr h ARG 565 Ca 0.26 -0.50 -0.16 0.00 -1.26 0.00 0.00 59.98 58.32 3ktr h ARG 565 Cb 0.17 0.19 -0.01 0.00 -1.65 0.00 0.00 29.97 28.67 3ktr h ARG 565 CO -0.08 1.19 -0.59 -0.07 0.56 0.00 0.00 179.97 180.98 3ktr h LEU 566 N 0.08 0.57 -0.05 3.04 3.38 -0.85 -3.38 115.31 118.10 3ktr h LEU 566 Ca -0.22 -0.32 0.03 0.00 0.09 0.00 0.00 57.88 57.45 3ktr h LEU 566 Cb 2.03 -0.16 -0.03 0.00 0.09 0.00 0.00 40.66 42.58 3ktr h LEU 566 CO 0.19 1.03 -0.11 0.15 0.09 0.00 0.00 178.44 179.78 3ktr h PHE 567 N 0.38 -0.28 -0.59 1.13 3.57 -0.85 -0.45 116.94 119.85 3ktr h PHE 567 Ca -0.00 0.01 0.09 0.00 3.53 0.00 0.00 57.97 61.60 3ktr h PHE 567 Cb 1.14 0.13 -0.04 0.00 2.79 0.00 0.00 35.95 39.98 3ktr h PHE 567 CO 0.04 -0.17 0.39 -1.35 -2.23 0.00 0.00 178.31 175.00 3ktr h PRO 568 N -0.17 0.43 -0.11 6.41 0.10 -1.76 0.29 132.00 137.20 3ktr h PRO 568 Ca 0.06 -0.03 -0.05 0.00 0.10 0.00 0.00 66.00 66.08 3ktr h PRO 568 Cb 0.25 -0.10 -0.00 0.00 0.10 0.00 0.00 31.00 31.25 3ktr h PRO 568 CO -0.15 0.29 -0.14 -0.07 0.10 0.00 0.00 178.00 178.03 3ktr h LEU 569 N 0.45 0.31 -0.53 2.35 3.38 -1.54 -1.70 115.31 118.03 3ktr h LEU 569 Ca 0.27 -0.52 -0.05 0.00 0.09 0.00 0.00 57.88 57.67 3ktr h LEU 569 Cb 0.46 -0.09 -0.02 0.00 0.09 0.00 0.00 40.66 41.10 3ktr h LEU 569 CO -0.07 0.77 0.15 0.40 0.09 0.00 0.00 178.44 179.77 3ktr h ILE 570 N -0.14 1.24 -0.46 1.22 2.04 -0.49 -2.76 117.51 118.16 3ktr h ILE 570 Ca 0.01 -0.82 -0.01 0.00 1.00 0.00 0.00 64.86 65.04 3ktr h ILE 570 Cb 0.70 0.77 -0.02 0.00 -0.74 0.00 0.00 36.82 37.53 3ktr h ILE 570 CO 0.03 0.30 0.24 -0.61 0.00 0.00 0.00 178.15 178.11 3ktr h GLN 571 N 0.73 0.62 -0.93 2.37 4.15 -0.45 0.08 115.11 121.68 3ktr h GLN 571 Ca 0.17 -0.06 -0.00 0.00 0.77 0.00 0.00 58.65 59.52 3ktr h GLN 571 Cb 0.31 -0.13 -0.05 0.00 0.21 0.00 0.00 27.48 27.83 3ktr h GLN 571 CO -0.00 0.47 0.57 0.00 -1.93 0.00 0.00 178.83 177.95 3ktr h ALA 572 N 1.63 1.26 -0.04 3.38 0.00 -1.02 -1.85 119.26 122.62 3ktr h ALA 572 Ca 0.16 -0.09 -0.26 0.00 0.00 0.00 0.00 54.91 54.72 3ktr h ALA 572 Cb 0.04 -0.38 0.02 0.00 0.00 0.00 0.00 17.79 17.47 3ktr h ALA 572 CO -0.02 0.64 -0.97 0.52 0.00 0.00 0.00 179.25 179.41 3ktr h MET 573 N 1.28 0.73 -1.82 0.00 2.86 -1.21 -3.42 114.93 113.35 3ktr h MET 573 Ca 0.34 -0.73 -0.40 0.00 -2.06 0.00 0.00 59.70 56.85 3ktr h MET 573 Cb -0.08 0.20 -0.29 0.00 0.06 0.00 0.00 31.60 31.48 3ktr h MET 573 CO -0.07 1.31 -0.75 -1.01 1.06 0.00 0.00 176.91 177.45 3ktr s HIS 574 N -3.43 -0.11 0.36 -0.22 3.76 -0.05 -5.03 115.29 110.56 3ktr s HIS 574 Ca -0.10 -1.43 0.05 0.00 -0.15 0.00 0.00 55.06 53.43 3ktr s HIS 574 Cb 0.07 -0.39 0.71 0.00 1.11 0.00 0.00 32.58 34.08 3ktr s HIS 574 CO 0.92 -1.01 1.97 -1.35 -0.85 0.00 0.00 174.74 174.41 3ktr h PRO 575 N 5.72 0.77 -0.14 8.40 0.11 -1.56 -2.30 132.00 143.00 3ktr h PRO 575 Ca 0.15 -0.05 -0.09 0.00 0.11 0.00 0.00 66.00 66.13 3ktr h PRO 575 Cb 1.01 -0.17 0.00 0.00 0.11 0.00 0.00 31.00 31.94 3ktr h PRO 575 CO 0.21 0.51 -0.27 1.15 -0.21 0.00 0.00 178.00 179.39 3ktr h THR 576 N 0.79 1.37 -0.06 -1.15 2.02 -1.95 -3.26 112.91 110.67 3ktr h THR 576 Ca 0.30 -1.53 0.00 0.00 0.77 0.00 0.00 66.41 65.95 3ktr h THR 576 Cb 0.19 2.02 0.00 0.00 -1.74 0.00 0.00 68.15 68.62 3ktr h THR 576 CO -0.10 0.45 0.00 0.18 0.37 0.00 0.00 175.52 176.43 3ktr n LEU 577 N -4.43 1.50 -0.15 2.58 4.77 -1.13 -4.63 117.00 115.52 3ktr n LEU 577 Ca -0.07 -0.54 -0.03 0.00 -0.03 0.00 0.00 56.01 55.34 3ktr n LEU 577 Cb 0.45 -0.03 0.05 0.00 -2.33 0.00 0.00 43.42 41.57 3ktr n LEU 577 CO 0.42 0.27 0.92 0.00 -1.33 0.00 0.00 177.39 177.67 3ktr h ALA 578 N 4.26 0.53 -0.76 -1.18 0.00 -1.46 0.46 119.26 121.10 3ktr h ALA 578 Ca 0.00 0.09 -0.00 0.00 0.00 0.00 0.00 54.91 55.00 3ktr h ALA 578 Cb 0.48 0.10 -0.04 0.00 0.00 0.00 0.00 17.79 18.34 3ktr h ALA 578 CO 0.00 -0.29 0.47 0.78 0.00 0.00 0.00 179.25 180.21 3ktr h GLY 579 N 0.25 1.09 0.91 0.00 0.00 -1.87 -0.19 103.07 103.27 3ktr h GLY 579 Ca 0.23 -0.44 -0.14 0.00 0.00 0.00 0.00 47.33 46.98 3ktr h GLY 579 CO -0.28 0.43 -0.44 1.70 0.00 0.00 0.00 176.54 177.95 3ktr h LYS 580 N 1.04 0.58 -0.33 4.80 1.63 -1.63 -1.84 116.57 120.81 3ktr h LYS 580 Ca 0.27 -0.41 0.00 0.00 -0.85 0.00 0.00 60.65 59.67 3ktr h LYS 580 Cb -0.06 0.06 -0.02 0.00 -0.60 0.00 0.00 32.23 31.62 3ktr h LYS 580 CO -0.05 1.03 0.21 0.82 -3.45 0.00 0.00 179.45 178.00 3ktr h ILE 581 N 0.23 1.10 -0.44 2.00 2.04 -0.82 -1.14 117.51 120.47 3ktr h ILE 581 Ca -0.01 -0.20 0.04 0.00 1.00 0.00 0.00 64.86 65.69 3ktr h ILE 581 Cb 1.05 0.64 -0.04 0.00 -0.74 0.00 0.00 36.82 37.73 3ktr h ILE 581 CO 0.09 0.10 0.20 0.74 0.00 0.00 0.00 178.15 179.28 3ktr h THR 582 N 0.44 0.94 -0.69 -0.27 2.02 -0.98 -1.42 112.91 112.94 3ktr h THR 582 Ca 0.12 -0.14 0.10 0.00 0.77 0.00 0.00 66.41 67.26 3ktr h THR 582 Cb -0.02 0.50 -0.07 0.00 -1.74 0.00 0.00 68.15 66.81 3ktr h THR 582 CO -0.02 0.07 0.32 1.23 0.37 0.00 0.00 175.52 177.49 3ktr h GLY 583 N 0.41 1.03 0.99 2.16 0.00 -1.05 0.03 103.07 106.64 3ktr h GLY 583 Ca 0.19 -0.19 -0.01 0.00 0.00 0.00 0.00 47.33 47.33 3ktr h GLY 583 CO -0.15 0.02 0.30 -0.33 0.00 0.00 0.00 176.54 176.38 3ktr h MET 584 N 0.54 0.72 0.00 4.80 2.07 -0.67 -2.93 114.93 119.46 3ktr h MET 584 Ca 0.35 -0.08 -0.10 0.00 -2.07 0.00 0.00 59.70 57.80 3ktr h MET 584 Cb 0.41 -0.15 -0.01 0.00 -1.87 0.00 0.00 31.60 29.98 3ktr h MET 584 CO -0.29 0.54 -0.50 -0.07 1.07 0.00 0.00 176.91 177.66 3ktr h LEU 585 N 0.70 0.00 -0.44 1.22 3.38 -0.47 -2.76 115.31 116.95 3ktr h LEU 585 Ca 0.19 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.16 3ktr h LEU 585 Cb 0.02 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.77 3ktr h LEU 585 CO -0.03 0.50 0.00 0.18 0.09 0.00 0.00 178.44 179.17 3ktr n LEU 586 N -3.77 0.24 0.25 1.67 4.77 -0.08 -1.33 117.00 118.75 3ktr n LEU 586 Ca -0.01 0.59 0.12 0.00 -0.03 0.00 0.00 56.01 56.68 3ktr n LEU 586 Cb 0.54 -0.59 0.63 0.00 -2.33 0.00 0.00 43.42 41.67 3ktr n LEU 586 CO 0.40 -0.55 0.91 -0.33 -1.33 0.00 0.00 177.39 176.49 3ktr h GLU 587 N 0.00 0.00 -7.07 3.23 5.08 -1.55 -3.45 114.58 110.81 3ktr h GLU 587 Ca 0.00 0.00 -0.51 0.00 -1.00 0.00 0.00 59.36 57.85 3ktr h GLU 587 Cb 0.13 0.00 0.08 0.00 0.50 0.00 0.00 28.75 29.45 3ktr h GLU 587 CO 0.00 0.16 0.45 0.42 -1.00 0.00 0.00 179.01 179.04 3ktr s ILE 588 N -3.95 3.05 0.47 3.13 1.01 -0.44 -4.98 121.20 119.49 3ktr s ILE 588 Ca -0.01 0.68 -0.23 0.00 0.00 0.00 0.00 60.65 61.08 3ktr s ILE 588 Cb 0.12 -3.29 -0.08 0.00 0.01 0.00 0.00 42.46 39.22 3ktr s ILE 588 CO 0.60 -0.12 1.17 0.47 0.00 0.00 0.00 174.94 177.06 3ktr n ASP 589 N -1.20 1.97 -0.18 3.58 9.92 -1.26 -4.76 116.55 124.61 3ktr n ASP 589 Ca 0.11 1.02 0.01 0.00 -0.53 0.00 0.00 54.79 55.40 3ktr n ASP 589 Cb 0.50 -1.46 0.27 0.00 -0.64 0.00 0.00 41.12 39.80 3ktr n ASP 589 CO 0.00 0.00 0.00 0.78 0.13 0.00 0.00 177.20 178.11 3ktr h ASN 590 N 1.60 0.80 -0.86 -2.24 2.35 -1.93 -0.91 115.58 114.38 3ktr h ASN 590 Ca -0.48 -0.02 0.00 0.00 -0.55 0.00 0.00 56.30 55.25 3ktr h ASN 590 Cb 1.32 -0.20 -0.04 0.00 0.05 0.00 0.00 38.32 39.45 3ktr h ASN 590 CO 0.57 0.58 0.54 0.28 -1.65 0.00 0.00 177.43 177.75 3ktr h SER 591 N 0.94 1.01 -0.33 5.81 0.02 -2.00 -0.11 113.55 118.89 3ktr h SER 591 Ca 0.25 -0.05 -0.11 0.00 -0.84 0.00 0.00 61.79 61.04 3ktr h SER 591 Cb -0.10 -0.25 -0.02 0.00 0.14 0.00 0.00 62.40 62.17 3ktr h SER 591 CO -0.05 0.76 -0.17 -0.08 -1.14 0.00 0.00 176.83 176.15 3ktr h GLU 592 N 1.17 0.80 -0.65 3.45 4.81 -1.74 -1.87 114.58 120.55 3ktr h GLU 592 Ca 0.31 -0.29 -0.04 0.00 -0.13 0.00 0.00 59.36 59.20 3ktr h GLU 592 Cb -0.08 -0.05 -0.03 0.00 0.63 0.00 0.00 28.75 29.22 3ktr h GLU 592 CO -0.06 0.91 0.24 -0.07 -0.73 0.00 0.00 179.01 179.30 3ktr h LEU 593 N 0.71 0.91 -0.63 1.64 3.38 -0.79 -0.83 115.31 119.70 3ktr h LEU 593 Ca 0.11 -0.18 0.07 0.00 0.09 0.00 0.00 57.88 57.97 3ktr h LEU 593 Cb 0.67 -0.24 -0.06 0.00 0.09 0.00 0.00 40.66 41.12 3ktr h LEU 593 CO 0.05 0.85 0.31 -0.07 0.09 0.00 0.00 178.44 179.67 3ktr h LEU 594 N 0.92 0.42 -0.87 1.67 3.38 -0.82 -0.70 115.31 119.31 3ktr h LEU 594 Ca 0.21 0.05 0.03 0.00 0.09 0.00 0.00 57.88 58.26 3ktr h LEU 594 Cb 0.24 -0.03 -0.05 0.00 0.09 0.00 0.00 40.66 40.91 3ktr h LEU 594 CO -0.01 0.27 0.57 -0.74 0.09 0.00 0.00 178.44 178.61 3ktr h HIS 595 N 0.57 1.06 -0.45 1.13 2.76 -0.87 -1.94 115.15 117.42 3ktr h HIS 595 Ca 0.30 0.03 -0.06 0.00 -2.20 0.00 0.00 60.37 58.43 3ktr h HIS 595 Cb 0.26 -0.35 -0.02 0.00 1.55 0.00 0.00 27.41 28.84 3ktr h HIS 595 CO -0.11 0.62 0.03 0.52 -1.30 0.00 0.00 177.93 177.70 3ktr h MET 596 N 1.11 0.71 0.00 5.26 2.86 -0.49 -0.47 114.93 123.91 3ktr h MET 596 Ca 0.34 -0.17 -0.06 0.00 -2.06 0.00 0.00 59.70 57.76 3ktr h MET 596 Cb -0.02 -0.10 -0.01 0.00 0.06 0.00 0.00 31.60 31.54 3ktr h MET 596 CO -0.11 0.70 -0.30 -0.07 1.06 0.00 0.00 176.91 178.19 3ktr h LEU 597 N 0.67 0.00 0.00 1.22 3.38 -0.42 -2.95 115.31 117.21 3ktr h LEU 597 Ca 0.14 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.11 3ktr h LEU 597 Cb 0.37 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.12 3ktr h LEU 597 CO 0.01 0.30 -0.70 -0.33 0.09 0.00 0.00 178.44 177.81 3ktr h GLU 598 N 0.00 0.00 -3.32 1.13 5.08 -0.65 -3.43 114.58 113.39 3ktr h GLU 598 Ca -0.00 0.00 -0.62 0.00 -1.00 0.00 0.00 59.36 57.74 3ktr h GLU 598 Cb 0.56 0.00 -0.40 0.00 0.50 0.00 0.00 28.75 29.41 3ktr h GLU 598 CO 0.04 0.00 -0.71 0.45 -1.00 0.00 0.00 179.01 177.79 3ktr s SER 599 N -5.39 3.96 0.31 1.42 0.15 -0.26 -4.99 113.70 108.90 3ktr s SER 599 Ca 0.02 -2.53 0.07 0.00 0.70 0.00 0.00 55.95 54.21 3ktr s SER 599 Cb 0.09 -1.20 0.80 0.00 -1.71 0.00 0.00 66.02 64.00 3ktr s SER 599 CO 0.75 -0.29 1.74 -0.65 1.20 0.00 0.00 173.24 175.99 3ktr h PRO 600 N 6.95 0.60 -0.87 5.44 0.11 -1.85 0.21 132.00 142.59 3ktr h PRO 600 Ca -0.05 -0.04 -0.00 0.00 0.11 0.00 0.00 66.00 66.03 3ktr h PRO 600 Cb 0.94 -0.14 -0.04 0.00 0.11 0.00 0.00 31.00 31.87 3ktr h PRO 600 CO 0.53 0.40 0.54 0.93 -0.21 0.00 0.00 178.00 180.19 3ktr h GLU 601 N 0.62 1.17 -0.28 1.05 4.39 -1.94 -0.37 114.58 119.22 3ktr h GLU 601 Ca 0.61 -0.09 -0.04 0.00 0.34 0.00 0.00 59.36 60.17 3ktr h GLU 601 Cb 1.07 -0.25 -0.01 0.00 -0.10 0.00 0.00 28.75 29.46 3ktr h GLU 601 CO -0.45 0.80 0.01 1.03 -1.16 0.00 0.00 179.01 179.25 3ktr h SER 602 N 1.19 0.48 -0.56 1.42 0.87 -1.37 -1.77 113.55 113.81 3ktr h SER 602 Ca 0.31 -0.29 -0.03 0.00 -1.23 0.00 0.00 61.79 60.55 3ktr h SER 602 Cb -0.08 -0.13 -0.02 0.00 -0.44 0.00 0.00 62.40 61.73 3ktr h SER 602 CO -0.06 0.66 0.23 0.25 -0.53 0.00 0.00 176.83 177.37 3ktr h LEU 603 N 0.29 0.77 -0.57 2.23 5.85 -0.92 -1.83 115.31 121.13 3ktr h LEU 603 Ca 0.08 -0.17 -0.06 0.00 0.84 0.00 0.00 57.88 58.58 3ktr h LEU 603 Cb 0.40 -0.20 -0.02 0.00 0.37 0.00 0.00 40.66 41.21 3ktr h LEU 603 CO 0.01 0.73 0.12 -0.09 -0.34 0.00 0.00 178.44 178.87 3ktr h ARG 604 N 0.77 0.93 -0.58 1.25 2.43 -0.91 0.34 114.38 118.61 3ktr h ARG 604 Ca 0.19 -0.23 -0.00 0.00 -0.81 0.00 0.00 59.98 59.12 3ktr h ARG 604 Cb 0.19 -0.12 -0.03 0.00 -0.42 0.00 0.00 29.97 29.60 3ktr h ARG 604 CO -0.02 0.87 0.36 0.66 -1.51 0.00 0.00 179.97 180.33 3ktr h SER 605 N 0.83 0.70 -0.40 -3.80 4.64 -1.11 0.07 113.55 114.47 3ktr h SER 605 Ca 0.18 -0.05 -0.10 0.00 -0.47 0.00 0.00 61.79 61.34 3ktr h SER 605 Cb 0.37 -0.18 -0.02 0.00 -0.31 0.00 0.00 62.40 62.27 3ktr h SER 605 CO 0.01 0.54 -0.12 0.50 -0.87 0.00 0.00 176.83 176.88 3ktr h LYS 606 N 0.79 0.86 -0.48 4.77 1.63 -0.91 -1.00 116.57 122.23 3ktr h LYS 606 Ca 0.21 -0.30 -0.11 0.00 -0.85 0.00 0.00 60.65 59.59 3ktr h LYS 606 Cb -0.03 -0.06 -0.01 0.00 -0.60 0.00 0.00 32.23 31.52 3ktr h LYS 606 CO -0.04 0.93 -0.15 0.28 -3.45 0.00 0.00 179.45 177.03 3ktr h VAL 607 N 0.77 1.27 -0.59 2.00 2.07 -0.59 -0.63 116.25 120.55 3ktr h VAL 607 Ca 0.12 -1.29 0.06 0.00 0.82 0.00 0.00 66.70 66.41 3ktr h VAL 607 Cb 0.64 1.11 -0.05 0.00 -1.52 0.00 0.00 31.29 31.46 3ktr h VAL 607 CO 0.04 0.45 0.30 0.44 0.02 0.00 0.00 177.57 178.82 3ktr h ASP 608 N 0.79 0.42 -0.37 0.57 3.32 -0.71 0.31 116.42 120.76 3ktr h ASP 608 Ca 0.12 0.04 -0.00 0.00 0.02 0.00 0.00 57.03 57.20 3ktr h ASP 608 Cb 0.71 -0.04 -0.02 0.00 0.22 0.00 0.00 39.33 40.20 3ktr h ASP 608 CO 0.05 0.28 0.22 -0.33 -1.72 0.00 0.00 179.24 177.74 3ktr h GLU 609 N 0.56 0.50 -0.49 3.56 5.08 -0.94 -1.93 114.58 120.91 3ktr h GLU 609 Ca 0.27 -0.04 -0.03 0.00 -1.00 0.00 0.00 59.36 58.55 3ktr h GLU 609 Cb 0.19 -0.10 -0.02 0.00 0.50 0.00 0.00 28.75 29.31 3ktr h GLU 609 CO -0.19 0.37 0.18 0.00 -1.00 0.00 0.00 179.01 178.38 3ktr h ALA 610 N 1.10 0.64 -0.63 3.43 0.00 -0.60 -0.55 119.26 122.65 3ktr h ALA 610 Ca 0.13 -0.17 -0.04 0.00 0.00 0.00 0.00 54.91 54.84 3ktr h ALA 610 Cb 0.00 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 17.57 3ktr h ALA 610 CO -0.02 0.27 0.26 0.28 0.00 0.00 0.00 179.25 180.04 3ktr h VAL 611 N 0.66 1.23 -0.55 0.00 2.07 -0.88 0.13 116.25 118.91 3ktr h VAL 611 Ca 0.16 -0.72 -0.05 0.00 0.82 0.00 0.00 66.70 66.91 3ktr h VAL 611 Cb 0.23 0.52 -0.02 0.00 -1.52 0.00 0.00 31.29 30.50 3ktr h VAL 611 CO -0.01 0.29 0.15 0.00 0.02 0.00 0.00 177.57 178.01 3ktr h ALA 612 N 1.11 0.73 -0.11 1.67 0.00 -1.13 0.13 119.26 121.65 3ktr h ALA 612 Ca 0.21 -0.21 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 3ktr h ALA 612 Cb 0.20 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 17.77 3ktr h ALA 612 CO -0.02 0.42 0.04 0.28 0.00 0.00 0.00 179.25 179.96 3ktr h VAL 613 N 0.78 1.17 -0.43 0.00 2.07 -0.88 -1.22 116.25 117.73 3ktr h VAL 613 Ca 0.17 -0.52 0.02 0.00 0.82 0.00 0.00 66.70 67.19 3ktr h VAL 613 Cb 0.32 1.32 -0.03 0.00 -1.52 0.00 0.00 31.29 31.38 3ktr h VAL 613 CO -0.00 0.15 0.26 0.25 0.02 0.00 0.00 177.57 178.25 3ktr h LEU 614 N -0.01 0.42 -0.77 2.57 6.46 -0.81 -0.49 115.31 122.68 3ktr h LEU 614 Ca 0.04 0.00 -0.10 0.00 -0.12 0.00 0.00 57.88 57.69 3ktr h LEU 614 Cb 0.21 -0.09 -0.02 0.00 -0.73 0.00 0.00 40.66 40.04 3ktr h LEU 614 CO -0.00 0.30 -0.19 1.56 -0.62 0.00 0.00 178.44 179.49 3ktr h GLN 615 N 0.52 0.73 -0.46 1.25 4.20 -0.68 -0.34 115.11 120.33 3ktr h GLN 615 Ca 0.17 -0.27 -0.04 0.00 0.06 0.00 0.00 58.65 58.57 3ktr h GLN 615 Cb 0.01 -0.04 -0.02 0.00 0.30 0.00 0.00 27.48 27.72 3ktr h GLN 615 CO -0.08 0.87 0.15 0.00 -0.67 0.00 0.00 178.83 179.10 3ktr h ALA 616 N 1.14 0.61 -0.36 3.87 0.00 -0.92 -1.13 119.26 122.46 3ktr h ALA 616 Ca 0.10 -0.18 0.02 0.00 0.00 0.00 0.00 54.91 54.85 3ktr h ALA 616 Cb 0.67 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 18.26 3ktr h ALA 616 CO 0.05 0.26 0.19 1.25 0.00 0.00 0.00 179.25 180.99 3ktr h HIS 617 N 0.61 0.35 -0.62 0.00 -0.00 -0.83 -2.24 115.15 112.41 3ktr h HIS 617 Ca 0.15 0.01 -0.01 0.00 -0.00 0.00 0.00 60.37 60.53 3ktr h HIS 617 Cb 0.26 -0.10 -0.03 0.00 -0.00 0.00 0.00 27.41 27.54 3ktr h HIS 617 CO 0.01 0.19 0.36 1.96 -0.00 0.00 0.00 177.93 180.45 3ktr h GLN 618 N 0.38 0.85 -0.44 5.26 4.20 -0.85 -0.68 115.11 123.83 3ktr h GLN 618 Ca 0.15 -0.08 -0.03 0.00 0.06 0.00 0.00 58.65 58.75 3ktr h GLN 618 Cb 0.05 -0.18 -0.02 0.00 0.30 0.00 0.00 27.48 27.63 3ktr h GLN 618 CO -0.10 0.61 0.15 0.00 -0.67 0.00 0.00 178.83 178.82 3ktr h ALA 619 N 1.54 0.57 -0.43 3.87 0.00 -0.88 0.23 119.26 124.16 3ktr h ALA 619 Ca 0.22 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 3ktr h ALA 619 Cb -0.01 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.59 3ktr h ALA 619 CO -0.04 0.20 0.24 -0.22 0.00 0.00 0.00 179.25 179.43 3ktr h LYS 620 N 0.56 0.61 -0.27 0.00 3.64 -0.73 -2.28 116.57 118.10 3ktr h LYS 620 Ca 0.14 -0.07 -0.11 0.00 -1.27 0.00 0.00 60.65 59.34 3ktr h LYS 620 Cb 0.23 -0.12 -0.01 0.00 -0.41 0.00 0.00 32.23 31.92 3ktr h LYS 620 CO -0.01 0.49 -0.31 0.93 -2.27 0.00 0.00 179.45 178.28 3ktr h GLU 621 N 0.56 0.55 -0.15 1.90 5.08 -1.00 -3.16 114.58 118.37 3ktr h GLU 621 Ca 0.15 -0.24 -0.08 0.00 -1.00 0.00 0.00 59.36 58.19 3ktr h GLU 621 Cb 0.06 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.28 3ktr h GLU 621 CO -0.02 0.80 -0.28 0.00 -1.00 0.00 0.00 179.01 178.50 3ktr h ALA 622 N 1.20 1.25 0.00 3.43 0.00 -0.36 -3.51 119.26 121.27 3ktr h ALA 622 Ca 0.06 -0.33 0.00 0.00 0.00 0.00 0.00 54.91 54.64 3ktr h ALA 622 Cb 0.77 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.46 3ktr h ALA 622 CO 0.06 0.50 0.00 0.00 0.00 0.00 0.00 179.25 179.81