#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kur s THR 546 N 0.00 4.19 0.00 1.96 -4.23 -1.26 -5.01 115.64 111.29 3kur s THR 546 Ca 0.00 1.36 0.00 0.00 -1.18 0.00 0.00 61.69 61.87 3kur s THR 546 Cb 0.00 -3.55 0.00 0.00 1.34 0.00 0.00 72.50 70.29 3kur s THR 546 CO 0.00 -0.30 0.94 0.00 -0.54 0.00 0.00 174.62 174.71 3kur n ALA 547 N -0.78 -0.34 0.24 3.99 0.00 -1.26 -4.17 120.51 118.19 3kur n ALA 547 Ca 0.08 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.42 3kur n ALA 547 Cb 0.53 0.11 -0.05 0.00 0.00 0.00 0.00 19.45 20.05 3kur n ALA 547 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 3kur h SER 548 N 0.00 -0.54 -0.51 0.00 0.87 -2.05 -3.37 113.55 107.95 3kur h SER 548 Ca 0.00 0.02 0.15 0.00 -1.23 0.00 0.00 61.79 60.72 3kur h SER 548 Cb 0.00 0.14 -0.10 0.00 -0.44 0.00 0.00 62.40 62.00 3kur h SER 548 CO 0.00 -0.28 0.03 0.80 -0.53 0.00 0.00 176.83 176.85 3kur n MET 549 N -4.32 -0.04 -0.30 2.24 0.00 -1.26 -1.89 117.12 111.56 3kur n MET 549 Ca -0.08 0.76 0.11 0.00 -0.00 0.00 0.00 57.70 58.50 3kur n MET 549 Cb 0.25 -1.22 0.25 0.00 0.00 0.00 0.00 33.22 32.50 3kur n MET 549 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 175.97 177.22 3kur h LEU 550 N 0.00 -0.22 -1.12 -0.89 5.85 -1.73 -0.60 115.31 116.60 3kur h LEU 550 Ca 0.32 0.22 0.00 0.00 0.84 0.00 0.00 57.88 59.26 3kur h LEU 550 Cb 0.67 0.35 0.00 0.00 0.37 0.00 0.00 40.66 42.05 3kur h LEU 550 CO -0.48 -0.22 0.17 0.00 -0.34 0.00 0.00 178.44 177.58 3kur n ALA 551 N -2.88 0.80 0.85 1.25 0.00 -0.79 -0.74 120.51 119.00 3kur n ALA 551 Ca 0.20 0.16 0.09 0.00 0.00 0.00 0.00 53.44 53.89 3kur n ALA 551 Cb 0.64 -1.02 0.46 0.00 0.00 0.00 0.00 19.45 19.54 3kur n ALA 551 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 3kur n SER 552 N -2.14 0.00 -4.88 0.00 3.41 -0.23 -4.72 113.62 105.05 3kur n SER 552 Ca -0.01 0.10 -0.31 0.00 -0.26 0.00 0.00 58.87 58.39 3kur n SER 552 Cb 0.20 -0.32 -0.05 0.00 -0.26 0.00 0.00 64.21 63.78 3kur n SER 552 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3kur s ALA 553 N -2.65 3.89 0.37 7.33 0.00 0.08 -5.11 121.76 125.67 3kur s ALA 553 Ca 0.16 -0.87 -0.28 0.00 0.00 0.00 0.00 51.96 50.97 3kur s ALA 553 Cb 0.13 -1.73 -0.11 0.00 0.00 0.00 0.00 23.12 21.40 3kur s ALA 553 CO 0.30 0.80 1.48 -2.14 0.00 0.00 0.00 175.76 176.20 3kur s PRO 554 N -2.40 4.13 0.13 0.00 0.02 -1.26 -4.74 135.00 130.88 3kur s PRO 554 Ca 0.33 2.55 -0.02 0.00 0.02 0.00 0.00 61.00 63.87 3kur s PRO 554 Cb -0.13 -2.98 0.27 0.00 0.02 0.00 0.00 34.50 31.68 3kur s PRO 554 CO 0.25 -0.51 0.70 -2.30 -0.33 0.00 0.00 177.00 174.81 3kur n PRO 555 N 0.58 -0.04 -0.00 5.54 -0.02 -1.26 -0.63 135.00 139.17 3kur n PRO 555 Ca 0.01 0.69 -0.11 0.00 -2.02 0.00 0.00 63.50 62.08 3kur n PRO 555 Cb 0.39 -1.06 0.03 0.00 -0.02 0.00 0.00 33.50 32.85 3kur n PRO 555 CO 0.00 0.00 0.00 0.37 1.98 0.00 0.00 175.50 177.85 3kur h GLN 556 N 0.00 0.59 -0.65 -0.52 5.75 -2.00 -2.76 115.11 115.52 3kur h GLN 556 Ca 0.24 -0.39 0.02 0.00 -0.15 0.00 0.00 58.65 58.37 3kur h GLN 556 Cb 0.43 0.05 -0.04 0.00 1.07 0.00 0.00 27.48 28.99 3kur h GLN 556 CO -0.45 1.00 0.42 0.93 -2.65 0.00 0.00 178.83 178.08 3kur h GLU 557 N 0.45 0.81 -0.43 1.69 5.08 -1.24 -1.99 114.58 118.96 3kur h GLU 557 Ca 0.00 -0.05 0.08 0.00 -1.00 0.00 0.00 59.36 58.40 3kur h GLU 557 Cb 1.14 -0.18 -0.08 0.00 0.50 0.00 0.00 28.75 30.13 3kur h GLU 557 CO 0.11 0.53 -0.07 1.96 -1.00 0.00 0.00 179.01 180.54 3kur h GLN 558 N 0.83 0.03 -0.92 2.33 4.20 -1.32 -0.73 115.11 119.53 3kur h GLN 558 Ca 0.25 -0.00 0.03 0.00 0.06 0.00 0.00 58.65 58.99 3kur h GLN 558 Cb -0.04 -0.01 -0.05 0.00 0.30 0.00 0.00 27.48 27.68 3kur h GLN 558 CO -0.08 0.02 0.60 0.87 -0.67 0.00 0.00 178.83 179.57 3kur h LYS 559 N 0.03 1.13 -0.61 1.46 1.79 -1.18 -1.21 116.57 117.98 3kur h LYS 559 Ca 0.21 -0.07 -0.08 0.00 -2.18 0.00 0.00 60.65 58.53 3kur h LYS 559 Cb 0.31 -0.25 -0.03 0.00 -1.58 0.00 0.00 32.23 30.68 3kur h LYS 559 CO -0.41 0.75 0.08 0.37 -1.08 0.00 0.00 179.45 179.15 3kur h GLN 560 N 1.16 1.01 -0.12 3.15 5.75 -0.57 0.29 115.11 125.78 3kur h GLN 560 Ca 0.37 -0.27 -0.11 0.00 -0.15 0.00 0.00 58.65 58.49 3kur h GLN 560 Cb -0.00 -0.12 0.00 0.00 1.07 0.00 0.00 27.48 28.43 3kur h GLN 560 CO -0.12 0.94 -0.34 0.52 -2.65 0.00 0.00 178.83 177.19 3kur h MET 561 N 0.95 0.44 -0.17 1.69 2.86 -0.60 -0.65 114.93 119.45 3kur h MET 561 Ca 0.19 -0.31 0.00 0.00 -2.06 0.00 0.00 59.70 57.52 3kur h MET 561 Cb 0.44 0.05 -0.01 0.00 0.06 0.00 0.00 31.60 32.14 3kur h MET 561 CO 0.01 0.93 0.11 -0.07 1.06 0.00 0.00 176.91 178.95 3kur h LEU 562 N 0.02 0.19 -0.63 1.22 3.38 -1.19 -2.98 115.31 115.33 3kur h LEU 562 Ca -0.01 -0.01 0.10 0.00 0.09 0.00 0.00 57.88 58.05 3kur h LEU 562 Cb 0.95 -0.05 -0.12 0.00 0.09 0.00 0.00 40.66 41.54 3kur h LEU 562 CO 0.07 0.15 -0.38 1.23 0.09 0.00 0.00 178.44 179.60 3kur h GLY 563 N 0.22 -0.22 0.05 0.83 0.00 -0.29 0.53 103.07 104.20 3kur h GLY 563 Ca 0.06 0.49 0.27 0.00 0.00 0.00 0.00 47.33 48.15 3kur h GLY 563 CO -0.01 -0.19 0.68 0.83 0.00 0.00 0.00 176.54 177.85 3kur h GLU 564 N -0.17 0.14 0.00 4.80 5.08 -0.96 0.24 114.58 123.71 3kur h GLU 564 Ca 0.22 -0.01 -0.21 0.00 -1.00 0.00 0.00 59.36 58.36 3kur h GLU 564 Cb 0.56 -0.03 -0.04 0.00 0.50 0.00 0.00 28.75 29.74 3kur h GLU 564 CO -0.72 0.09 -2.15 -2.13 -1.00 0.00 0.00 179.01 173.10 3kur n ARG 565 N -4.36 0.67 -0.02 2.33 3.00 -0.50 -4.43 116.66 113.36 3kur n ARG 565 Ca 0.21 -0.06 -0.13 0.00 -0.00 0.00 0.00 57.85 57.87 3kur n ARG 565 Cb 0.96 -1.55 -0.14 0.00 0.00 0.00 0.00 32.46 31.73 3kur n ARG 565 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.63 178.91 3kur n LEU 566 N -2.58 1.54 -0.07 6.15 4.77 0.06 -4.18 117.00 122.69 3kur n LEU 566 Ca -0.20 0.32 -0.07 0.00 -0.03 0.00 0.00 56.01 56.03 3kur n LEU 566 Cb 0.91 -0.32 -0.01 0.00 -2.33 0.00 0.00 43.42 41.68 3kur n LEU 566 CO 0.44 0.57 0.77 0.15 -1.33 0.00 0.00 177.39 178.00 3kur h PHE 567 N 0.03 -0.29 -0.41 -1.77 3.57 -0.78 0.69 116.94 117.98 3kur h PHE 567 Ca -0.35 0.03 -0.07 0.00 3.53 0.00 0.00 57.97 61.11 3kur h PHE 567 Cb 2.03 0.17 -0.02 0.00 2.79 0.00 0.00 35.95 40.92 3kur h PHE 567 CO 0.03 -0.19 -0.05 -1.00 -2.23 0.00 0.00 178.31 174.87 3kur h PRO 568 N -0.07 0.68 -0.34 6.41 0.13 -1.79 0.17 132.00 137.19 3kur h PRO 568 Ca 0.15 -0.19 0.03 0.00 -0.87 0.00 0.00 66.00 65.12 3kur h PRO 568 Cb 0.30 -0.08 -0.03 0.00 0.13 0.00 0.00 31.00 31.32 3kur h PRO 568 CO -0.34 0.73 0.16 -0.07 -0.23 0.00 0.00 178.00 178.24 3kur h LEU 569 N 0.63 0.22 -0.68 1.56 4.07 -1.59 -1.04 115.31 118.48 3kur h LEU 569 Ca 0.12 0.02 -0.14 0.00 0.08 0.00 0.00 57.88 57.96 3kur h LEU 569 Cb 0.47 -0.02 -0.02 0.00 1.08 0.00 0.00 40.66 42.17 3kur h LEU 569 CO 0.02 0.17 -0.65 0.40 -1.08 0.00 0.00 178.44 177.30 3kur h ILE 570 N 0.33 1.47 -0.06 1.22 2.04 -0.34 -2.78 117.51 119.39 3kur h ILE 570 Ca 0.14 -2.23 -0.10 0.00 1.00 0.00 0.00 64.86 63.68 3kur h ILE 570 Cb 0.07 2.20 -0.01 0.00 -0.74 0.00 0.00 36.82 38.34 3kur h ILE 570 CO -0.11 0.64 -0.40 -0.61 0.00 0.00 0.00 178.15 177.66 3kur h GLN 571 N 0.01 0.13 -0.65 2.37 4.15 -0.21 0.19 115.11 121.10 3kur h GLN 571 Ca -0.01 -0.06 -0.07 0.00 0.77 0.00 0.00 58.65 59.29 3kur h GLN 571 Cb 1.16 -0.00 -0.03 0.00 0.21 0.00 0.00 27.48 28.82 3kur h GLN 571 CO 0.09 0.52 0.13 0.00 -1.93 0.00 0.00 178.83 177.63 3kur h ALA 572 N 1.48 1.01 -0.15 3.38 0.00 -0.92 -2.45 119.26 121.61 3kur h ALA 572 Ca 0.01 -0.25 -0.20 0.00 0.00 0.00 0.00 54.91 54.46 3kur h ALA 572 Cb 0.77 -0.25 0.01 0.00 0.00 0.00 0.00 17.79 18.31 3kur h ALA 572 CO 0.06 0.64 -0.71 0.52 0.00 0.00 0.00 179.25 179.76 3kur h MET 573 N 0.98 0.74 -1.64 0.00 2.86 -1.34 -3.43 114.93 113.11 3kur h MET 573 Ca 0.20 -0.60 -0.35 0.00 -2.06 0.00 0.00 59.70 56.89 3kur h MET 573 Cb 0.39 0.12 -0.26 0.00 0.06 0.00 0.00 31.60 31.91 3kur h MET 573 CO 0.01 1.21 -0.71 -1.01 1.06 0.00 0.00 176.91 177.46 3kur s HIS 574 N -3.76 -0.38 -0.19 -0.22 3.76 0.61 -4.94 115.29 110.18 3kur s HIS 574 Ca -0.11 -1.35 0.29 0.00 -0.15 0.00 0.00 55.06 53.74 3kur s HIS 574 Cb 0.08 -0.25 1.11 0.00 1.11 0.00 0.00 32.58 34.62 3kur s HIS 574 CO 0.89 -1.07 1.85 -1.00 -0.85 0.00 0.00 174.74 174.56 3kur h PRO 575 N 5.36 0.00 -0.82 8.40 0.13 -1.65 -1.32 132.00 142.11 3kur h PRO 575 Ca 0.15 0.00 0.20 0.00 -0.87 0.00 0.00 66.00 65.48 3kur h PRO 575 Cb 1.02 0.00 -0.14 0.00 0.13 0.00 0.00 31.00 32.01 3kur h PRO 575 CO 0.18 0.00 0.06 1.15 -0.23 0.00 0.00 178.00 179.16 3kur h THR 576 N 0.00 0.29 -0.12 1.56 2.02 -1.92 -3.17 112.91 111.58 3kur h THR 576 Ca 0.00 -0.04 -0.23 0.00 0.77 0.00 0.00 66.41 66.91 3kur h THR 576 Cb 0.53 0.16 -0.18 0.00 -1.74 0.00 0.00 68.15 66.92 3kur h THR 576 CO 0.00 0.02 -0.45 0.00 0.37 0.00 0.00 175.52 175.46 3kur n LEU 577 N -5.33 -1.45 -0.22 2.58 -0.00 -1.17 -4.98 117.00 106.42 3kur n LEU 577 Ca 0.17 -3.46 0.02 0.00 -0.00 0.00 0.00 56.01 52.74 3kur n LEU 577 Cb 0.56 0.08 0.14 0.00 -0.00 0.00 0.00 43.42 44.19 3kur n LEU 577 CO 0.04 1.83 0.97 0.00 -0.00 0.00 0.00 177.39 180.23 3kur h ALA 578 N 2.03 0.86 0.20 1.47 0.00 -1.21 -2.54 119.26 120.07 3kur h ALA 578 Ca -0.27 0.12 0.01 0.00 0.00 0.00 0.00 54.91 54.76 3kur h ALA 578 Cb 1.29 0.12 -0.04 0.00 0.00 0.00 0.00 17.79 19.16 3kur h ALA 578 CO -0.01 -0.25 -0.42 0.78 0.00 0.00 0.00 179.25 179.35 3kur h GLY 579 N 0.36 -0.88 0.68 0.00 0.00 -1.87 -1.40 103.07 99.95 3kur h GLY 579 Ca 0.35 0.50 0.05 0.00 0.00 0.00 0.00 47.33 48.22 3kur h GLY 579 CO -0.38 -0.28 0.17 0.50 0.00 0.00 0.00 176.54 176.55 3kur h LYS 580 N -0.70 0.35 -0.17 4.80 1.57 -1.95 -0.42 116.57 120.05 3kur h LYS 580 Ca 0.01 -0.02 -0.02 0.00 -1.87 0.00 0.00 60.65 58.75 3kur h LYS 580 Cb 0.70 -0.08 -0.01 0.00 0.08 0.00 0.00 32.23 32.92 3kur h LYS 580 CO -0.20 0.23 0.04 0.82 -0.57 0.00 0.00 179.45 179.77 3kur h ILE 581 N 0.36 1.20 -0.26 1.86 2.04 -1.29 0.22 117.51 121.64 3kur h ILE 581 Ca 0.19 -0.64 0.06 0.00 1.00 0.00 0.00 64.86 65.47 3kur h ILE 581 Cb 0.15 1.31 -0.07 0.00 -0.74 0.00 0.00 36.82 37.47 3kur h ILE 581 CO -0.18 0.20 -0.24 0.74 0.00 0.00 0.00 178.15 178.67 3kur h THR 582 N 0.08 0.40 -0.89 -0.27 2.02 -1.11 0.15 112.91 113.29 3kur h THR 582 Ca 0.05 0.00 0.16 0.00 0.77 0.00 0.00 66.41 67.40 3kur h THR 582 Cb 0.26 0.40 -0.16 0.00 -1.74 0.00 0.00 68.15 66.91 3kur h THR 582 CO 0.00 0.00 -0.28 1.23 0.37 0.00 0.00 175.52 176.84 3kur h GLY 583 N -0.23 0.40 0.80 2.16 0.00 -0.65 -0.32 103.07 105.23 3kur h GLY 583 Ca 0.14 0.37 -0.01 0.00 0.00 0.00 0.00 47.33 47.84 3kur h GLY 583 CO -0.40 -0.29 -0.10 -0.33 0.00 0.00 0.00 176.54 175.43 3kur h MET 584 N -0.02 -0.26 -0.34 4.80 2.07 0.55 -3.10 114.93 118.63 3kur h MET 584 Ca 0.38 0.02 0.01 0.00 -2.07 0.00 0.00 59.70 58.04 3kur h MET 584 Cb 0.63 0.06 -0.02 0.00 -1.87 0.00 0.00 31.60 30.40 3kur h MET 584 CO -0.91 -0.02 0.22 -0.07 1.07 0.00 0.00 176.91 177.20 3kur h LEU 585 N -0.48 0.37 -0.44 1.22 4.07 -0.03 -0.62 115.31 119.40 3kur h LEU 585 Ca -0.03 -0.01 0.00 0.00 0.08 0.00 0.00 57.88 57.92 3kur h LEU 585 Cb 0.36 -0.09 0.00 0.00 1.08 0.00 0.00 40.66 42.01 3kur h LEU 585 CO 0.05 0.26 0.00 0.18 -1.08 0.00 0.00 178.44 177.85 3kur n LEU 586 N -4.49 0.26 0.22 1.67 4.77 -0.20 -0.47 117.00 118.76 3kur n LEU 586 Ca 0.02 0.59 0.08 0.00 -0.03 0.00 0.00 56.01 56.67 3kur n LEU 586 Cb 0.08 -0.58 0.47 0.00 -2.33 0.00 0.00 43.42 41.07 3kur n LEU 586 CO 0.35 -0.53 0.79 -0.33 -1.33 0.00 0.00 177.39 176.35 3kur h GLU 587 N 0.00 0.00 -7.17 3.23 4.39 -1.20 -3.45 114.58 110.37 3kur h GLU 587 Ca 0.00 0.00 -0.53 0.00 0.34 0.00 0.00 59.36 59.17 3kur h GLU 587 Cb 0.16 0.00 0.16 0.00 -0.10 0.00 0.00 28.75 28.96 3kur h GLU 587 CO 0.00 0.27 0.40 0.42 -1.16 0.00 0.00 179.01 178.94 3kur s ILE 588 N -3.86 2.31 0.42 3.13 1.01 0.38 -4.91 121.20 119.68 3kur s ILE 588 Ca -0.01 0.15 -0.25 0.00 0.00 0.00 0.00 60.65 60.54 3kur s ILE 588 Cb 0.12 -2.74 -0.10 0.00 0.01 0.00 0.00 42.46 39.75 3kur s ILE 588 CO 0.65 -0.08 1.26 0.47 0.00 0.00 0.00 174.94 177.24 3kur n ASP 589 N -2.67 2.49 -0.10 3.58 8.00 -1.26 -4.80 116.55 121.78 3kur n ASP 589 Ca 0.13 1.11 -0.06 0.00 0.71 0.00 0.00 54.79 56.68 3kur n ASP 589 Cb 0.50 -1.49 0.01 0.00 -0.02 0.00 0.00 41.12 40.11 3kur n ASP 589 CO 0.00 0.00 0.00 0.78 -0.39 0.00 0.00 177.20 177.59 3kur h ASN 590 N 2.06 -0.30 0.35 -2.24 4.21 -1.92 -1.59 115.58 116.14 3kur h ASN 590 Ca -0.48 0.10 0.00 0.00 1.21 0.00 0.00 56.30 57.14 3kur h ASN 590 Cb 1.30 0.21 0.00 0.00 -1.12 0.00 0.00 38.32 38.71 3kur h ASN 590 CO 0.60 -0.11 0.00 -1.54 -1.29 0.00 0.00 177.43 175.09 3kur n SER 591 N -5.27 0.00 -0.02 5.81 3.41 -1.26 -1.05 113.62 115.25 3kur n SER 591 Ca 0.01 0.09 -0.14 0.00 -0.26 0.00 0.00 58.87 58.58 3kur n SER 591 Cb 0.20 -0.31 -0.14 0.00 -0.26 0.00 0.00 64.21 63.70 3kur n SER 591 CO 0.00 0.00 0.00 1.21 -0.16 0.00 0.00 175.04 176.09 3kur n GLU 592 N -1.31 0.68 -0.11 4.33 4.07 -0.74 -3.54 120.64 124.02 3kur n GLU 592 Ca 0.08 0.26 -0.08 0.00 -0.06 0.00 0.00 57.16 57.36 3kur n GLU 592 Cb 0.14 -1.74 0.08 0.00 -0.06 0.00 0.00 31.44 29.86 3kur n GLU 592 CO 0.00 0.00 0.00 -0.07 -0.06 0.00 0.00 177.13 177.00 3kur h LEU 593 N 0.03 0.84 -0.76 4.31 3.38 -0.16 -0.92 115.31 122.03 3kur h LEU 593 Ca -0.36 -0.29 0.04 0.00 0.09 0.00 0.00 57.88 57.36 3kur h LEU 593 Cb 2.03 -0.23 -0.05 0.00 0.09 0.00 0.00 40.66 42.50 3kur h LEU 593 CO 0.07 1.01 0.47 0.25 0.09 0.00 0.00 178.44 180.33 3kur h LEU 594 N 0.74 0.75 -1.12 1.67 7.12 -1.28 -1.01 115.31 122.18 3kur h LEU 594 Ca 0.11 0.01 -0.09 0.00 0.13 0.00 0.00 57.88 58.04 3kur h LEU 594 Cb 0.70 -0.15 -0.01 0.00 -0.53 0.00 0.00 40.66 40.66 3kur h LEU 594 CO 0.05 0.50 -0.42 -0.74 -0.13 0.00 0.00 178.44 177.71 3kur h HIS 595 N 0.89 0.05 -0.06 1.25 2.76 -1.51 -2.39 115.15 116.14 3kur h HIS 595 Ca 0.32 -0.01 -0.14 0.00 -2.20 0.00 0.00 60.37 58.33 3kur h HIS 595 Cb 0.08 -0.01 -0.01 0.00 1.55 0.00 0.00 27.41 29.02 3kur h HIS 595 CO -0.04 0.46 -0.59 0.52 -1.30 0.00 0.00 177.93 176.97 3kur h MET 596 N 0.04 0.20 -0.62 5.26 2.86 -0.06 -0.47 114.93 122.14 3kur h MET 596 Ca 0.00 -0.13 -0.07 0.00 -2.06 0.00 0.00 59.70 57.44 3kur h MET 596 Cb 0.75 0.02 -0.02 0.00 0.06 0.00 0.00 31.60 32.41 3kur h MET 596 CO 0.06 0.73 0.13 -0.07 1.06 0.00 0.00 176.91 178.82 3kur h LEU 597 N 0.15 0.95 -0.34 1.22 3.38 -0.92 -3.17 115.31 116.58 3kur h LEU 597 Ca -0.01 -0.25 -0.02 0.00 0.09 0.00 0.00 57.88 57.70 3kur h LEU 597 Cb 1.09 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 41.57 3kur h LEU 597 CO 0.09 0.95 0.12 -0.33 0.09 0.00 0.00 178.44 179.36 3kur h GLU 598 N 0.91 0.52 -3.91 1.13 3.07 -1.10 -3.40 114.58 111.80 3kur h GLU 598 Ca 0.19 -0.11 -0.72 0.00 -0.50 0.00 0.00 59.36 58.23 3kur h GLU 598 Cb 0.39 -0.08 -0.32 0.00 -0.84 0.00 0.00 28.75 27.89 3kur h GLU 598 CO 0.01 0.54 -0.32 0.45 -1.40 0.00 0.00 179.01 178.28 3kur s SER 599 N -5.83 5.59 0.56 1.42 0.15 -0.21 -4.91 113.70 110.47 3kur s SER 599 Ca -0.13 -2.50 0.31 0.00 0.70 0.00 0.00 55.95 54.32 3kur s SER 599 Cb 0.09 -1.94 1.46 0.00 -1.71 0.00 0.00 66.02 63.92 3kur s SER 599 CO 0.74 -0.50 1.85 1.55 1.20 0.00 0.00 173.24 178.09 3kur h PRO 600 N 7.61 0.00 -0.36 5.44 0.13 -1.79 -0.16 132.00 142.87 3kur h PRO 600 Ca -0.06 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 65.03 3kur h PRO 600 Cb 1.01 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.12 3kur h PRO 600 CO 0.75 0.00 0.06 1.49 -0.23 0.00 0.00 178.00 180.08 3kur h GLU 601 N 0.00 0.60 0.12 0.86 4.81 -1.90 -0.68 114.58 118.38 3kur h GLU 601 Ca 0.35 -0.16 -0.28 0.00 -0.13 0.00 0.00 59.36 59.15 3kur h GLU 601 Cb 1.61 -0.07 0.00 0.00 0.63 0.00 0.00 28.75 30.92 3kur h GLU 601 CO -0.00 0.66 -1.29 0.66 -0.73 0.00 0.00 179.01 178.31 3kur h SER 602 N 0.44 0.40 -0.63 1.04 4.64 -1.43 -3.05 113.55 114.96 3kur h SER 602 Ca 0.11 -0.45 0.09 0.00 -0.47 0.00 0.00 61.79 61.07 3kur h SER 602 Cb 0.35 -0.13 -0.07 0.00 -0.31 0.00 0.00 62.40 62.24 3kur h SER 602 CO 0.01 1.36 0.26 0.25 -0.87 0.00 0.00 176.83 177.83 3kur h LEU 603 N 0.07 0.29 -0.57 5.97 5.85 -1.16 -0.30 115.31 125.45 3kur h LEU 603 Ca -0.15 0.07 0.10 0.00 0.84 0.00 0.00 57.88 58.74 3kur h LEU 603 Cb 1.97 0.04 -0.08 0.00 0.37 0.00 0.00 40.66 42.96 3kur h LEU 603 CO 0.19 0.17 0.13 -0.09 -0.34 0.00 0.00 178.44 178.50 3kur h ARG 604 N 0.46 0.26 -0.09 1.25 2.43 -1.05 0.33 114.38 117.97 3kur h ARG 604 Ca 0.31 -0.02 -0.23 0.00 -0.81 0.00 0.00 59.98 59.24 3kur h ARG 604 Cb 0.37 -0.06 0.01 0.00 -0.42 0.00 0.00 29.97 29.87 3kur h ARG 604 CO -0.29 0.17 -0.84 0.66 -1.51 0.00 0.00 179.97 178.16 3kur h SER 605 N 0.27 0.80 -0.47 -3.80 4.64 -1.22 0.22 113.55 113.98 3kur h SER 605 Ca 0.29 -0.56 0.05 0.00 -0.47 0.00 0.00 61.79 61.11 3kur h SER 605 Cb 0.42 -0.24 -0.05 0.00 -0.31 0.00 0.00 62.40 62.22 3kur h SER 605 CO -0.37 1.35 0.20 0.11 -0.87 0.00 0.00 176.83 177.25 3kur h LYS 606 N 0.42 0.39 -0.32 4.77 1.79 -0.88 0.64 116.57 123.37 3kur h LYS 606 Ca -0.07 -0.02 0.01 0.00 -2.18 0.00 0.00 60.65 58.39 3kur h LYS 606 Cb 1.47 -0.09 -0.02 0.00 -1.58 0.00 0.00 32.23 32.01 3kur h LYS 606 CO 0.16 0.26 0.20 0.28 -1.08 0.00 0.00 179.45 179.27 3kur h VAL 607 N 0.40 1.05 -0.37 0.50 2.07 -0.62 0.19 116.25 119.47 3kur h VAL 607 Ca 0.22 -0.14 -0.01 0.00 0.82 0.00 0.00 66.70 67.58 3kur h VAL 607 Cb 0.18 0.61 -0.02 0.00 -1.52 0.00 0.00 31.29 30.54 3kur h VAL 607 CO -0.19 0.07 0.17 0.44 0.02 0.00 0.00 177.57 178.09 3kur h ASP 608 N 0.40 0.45 -0.12 0.57 3.32 -0.53 -0.98 116.42 119.53 3kur h ASP 608 Ca 0.12 -0.03 -0.13 0.00 0.02 0.00 0.00 57.03 57.01 3kur h ASP 608 Cb -0.02 -0.11 -0.01 0.00 0.22 0.00 0.00 39.33 39.41 3kur h ASP 608 CO -0.05 0.39 -0.38 -0.33 -1.72 0.00 0.00 179.24 177.15 3kur h GLU 609 N 0.51 0.65 -0.32 3.56 5.08 0.45 -2.45 114.58 122.06 3kur h GLU 609 Ca 0.13 -0.32 -0.02 0.00 -1.00 0.00 0.00 59.36 58.14 3kur h GLU 609 Cb 0.06 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.30 3kur h GLU 609 CO -0.02 0.92 0.10 0.00 -1.00 0.00 0.00 179.01 179.02 3kur h ALA 610 N 1.04 0.41 -0.21 3.43 0.00 -0.02 -2.46 119.26 121.46 3kur h ALA 610 Ca 0.05 -0.15 0.06 0.00 0.00 0.00 0.00 54.91 54.87 3kur h ALA 610 Cb 0.90 -0.12 -0.07 0.00 0.00 0.00 0.00 17.79 18.49 3kur h ALA 610 CO 0.08 0.04 -0.34 0.28 0.00 0.00 0.00 179.25 179.31 3kur h VAL 611 N 0.36 0.24 -1.00 0.00 2.07 -1.07 -0.67 116.25 116.18 3kur h VAL 611 Ca 0.10 0.00 0.15 0.00 0.82 0.00 0.00 66.70 67.77 3kur h VAL 611 Cb 0.24 0.24 -0.09 0.00 -1.52 0.00 0.00 31.29 30.16 3kur h VAL 611 CO -0.00 0.00 0.62 0.00 0.02 0.00 0.00 177.57 178.21 3kur h ALA 612 N 0.46 1.60 -0.74 1.67 0.00 -1.38 0.22 119.26 121.10 3kur h ALA 612 Ca 0.11 0.04 0.06 0.00 0.00 0.00 0.00 54.91 55.12 3kur h ALA 612 Cb 0.56 -0.16 -0.06 0.00 0.00 0.00 0.00 17.79 18.13 3kur h ALA 612 CO -0.42 0.11 0.43 0.28 0.00 0.00 0.00 179.25 179.65 3kur h VAL 613 N 0.89 1.01 0.00 0.00 2.07 -0.68 -3.04 116.25 116.50 3kur h VAL 613 Ca 0.52 -0.27 -0.09 0.00 0.82 0.00 0.00 66.70 67.68 3kur h VAL 613 Cb 0.65 0.14 -0.01 0.00 -1.52 0.00 0.00 31.29 30.54 3kur h VAL 613 CO -0.30 0.15 -0.42 -0.07 0.02 0.00 0.00 177.57 176.95 3kur h LEU 614 N 0.80 0.00 0.00 2.57 3.38 0.52 -3.52 115.31 119.07 3kur h LEU 614 Ca 0.32 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.29 3kur h LEU 614 Cb 0.17 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.92 3kur h LEU 614 CO -0.17 0.42 0.00 1.67 0.09 0.00 0.00 178.44 180.45