#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kur s LEU 545 N 0.00 4.55 0.35 2.45 0.20 -1.26 -5.04 118.68 119.92 3kur s LEU 545 Ca 0.00 -2.99 0.03 0.00 0.69 0.00 0.00 54.13 51.86 3kur s LEU 545 Cb 0.00 -1.70 -0.02 0.00 -0.43 0.00 0.00 46.19 44.05 3kur s LEU 545 CO 0.00 -0.26 0.52 0.42 -0.29 0.00 0.00 176.35 176.74 3kur s THR 546 N -0.26 4.61 0.41 3.68 -4.23 -1.26 -4.95 115.64 113.64 3kur s THR 546 Ca 0.17 -0.71 0.13 0.00 -1.18 0.00 0.00 61.69 60.10 3kur s THR 546 Cb -0.24 -3.66 0.33 0.00 1.34 0.00 0.00 72.50 70.27 3kur s THR 546 CO -0.01 -0.36 1.95 0.00 -0.54 0.00 0.00 174.62 175.66 3kur h ALA 547 N 0.78 1.98 -0.04 3.99 0.00 -2.00 -2.15 119.26 121.82 3kur h ALA 547 Ca -0.48 -0.01 -0.10 0.00 0.00 0.00 0.00 54.91 54.32 3kur h ALA 547 Cb 1.24 -0.10 0.01 0.00 0.00 0.00 0.00 17.79 18.94 3kur h ALA 547 CO 0.58 -0.13 -0.35 0.66 0.00 0.00 0.00 179.25 180.01 3kur h SER 548 N 0.49 0.38 -0.02 0.00 4.64 -1.99 -2.23 113.55 114.82 3kur h SER 548 Ca 0.32 -0.70 -0.04 0.00 -0.47 0.00 0.00 61.79 60.91 3kur h SER 548 Cb 0.60 -0.11 -0.01 0.00 -0.31 0.00 0.00 62.40 62.56 3kur h SER 548 CO -0.10 1.02 -0.08 0.24 -0.87 0.00 0.00 176.83 177.04 3kur h MET 549 N -0.23 0.23 -0.08 4.77 2.07 -1.89 -1.73 114.93 118.07 3kur h MET 549 Ca -0.03 -0.04 -0.04 0.00 -2.07 0.00 0.00 59.70 57.52 3kur h MET 549 Cb 1.04 -0.04 -0.00 0.00 -1.87 0.00 0.00 31.60 30.73 3kur h MET 549 CO 0.07 0.32 -0.09 1.25 1.07 0.00 0.00 176.91 179.53 3kur h LEU 550 N 0.22 0.22 -1.38 1.22 5.85 -1.38 -3.26 115.31 116.81 3kur h LEU 550 Ca 0.05 -0.50 -0.04 0.00 0.84 0.00 0.00 57.88 58.23 3kur h LEU 550 Cb 0.28 -0.06 -0.02 0.00 0.37 0.00 0.00 40.66 41.23 3kur h LEU 550 CO 0.01 0.68 0.00 0.00 -0.34 0.00 0.00 178.44 178.79 3kur h ALA 551 N 0.56 1.50 -0.00 1.25 0.00 -1.05 -2.90 119.26 118.60 3kur h ALA 551 Ca 0.01 -0.16 0.00 0.00 0.00 0.00 0.00 54.91 54.76 3kur h ALA 551 Cb 0.62 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.28 3kur h ALA 551 CO 0.02 0.36 0.00 -1.13 0.00 0.00 0.00 179.25 178.51 3kur n SER 552 N -4.32 0.07 -4.76 0.00 3.41 -0.68 -4.84 113.62 102.50 3kur n SER 552 Ca 0.01 -1.19 -0.32 0.00 -0.26 0.00 0.00 58.87 57.10 3kur n SER 552 Cb 0.21 -0.00 -0.07 0.00 -0.26 0.00 0.00 64.21 64.09 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 -2.00 3.52 0.73 7.33 0.00 -1.10 -5.07 121.76 125.17 3kur s ALA 553 Ca 0.39 -0.91 -0.16 0.00 0.00 0.00 0.00 51.96 51.29 3kur s ALA 553 Cb 0.18 -1.51 0.02 0.00 0.00 0.00 0.00 23.12 21.81 3kur s ALA 553 CO 0.31 0.69 1.00 -2.30 0.00 0.00 0.00 175.76 175.46 3kur n PRO 554 N 1.11 0.48 -0.31 0.00 -0.02 -1.26 -4.66 135.00 130.34 3kur n PRO 554 Ca -0.13 0.22 0.10 0.00 -2.02 0.00 0.00 63.50 61.68 3kur n PRO 554 Cb 0.52 -2.26 0.27 0.00 -0.02 0.00 0.00 33.50 32.01 3kur n PRO 554 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 3kur h PRO 555 N -0.32 0.56 -0.03 0.52 0.11 -1.97 -1.75 132.00 129.12 3kur h PRO 555 Ca -0.47 -0.03 -0.18 0.00 0.11 0.00 0.00 66.00 65.42 3kur h PRO 555 Cb 1.33 -0.13 -0.01 0.00 0.11 0.00 0.00 31.00 32.30 3kur h PRO 555 CO 0.47 0.37 -0.79 -0.56 -0.21 0.00 0.00 178.00 177.28 3kur h GLN 556 N 0.58 0.24 -0.36 1.05 -0.00 -2.00 -2.95 115.11 111.66 3kur h GLN 556 Ca 0.52 -0.22 -0.08 0.00 -0.00 0.00 0.00 58.65 58.86 3kur h GLN 556 Cb 0.83 0.06 -0.01 0.00 -0.00 0.00 0.00 27.48 28.35 3kur h GLN 556 CO -0.42 0.91 -0.08 1.49 -0.00 0.00 0.00 178.83 180.73 3kur h GLU 557 N 0.15 0.70 -0.86 0.06 4.81 -1.70 -0.58 114.58 117.17 3kur h GLU 557 Ca -0.03 -0.26 0.20 0.00 -0.13 0.00 0.00 59.36 59.13 3kur h GLU 557 Cb 1.37 -0.04 -0.12 0.00 0.63 0.00 0.00 28.75 30.60 3kur h GLU 557 CO 0.12 0.85 0.36 1.96 -0.73 0.00 0.00 179.01 181.57 3kur h GLN 558 N 0.49 0.40 -0.35 1.92 4.20 -1.40 0.32 115.11 120.71 3kur h GLN 558 Ca 0.09 -0.02 -0.13 0.00 0.06 0.00 0.00 58.65 58.65 3kur h GLN 558 Cb 0.58 -0.09 -0.01 0.00 0.30 0.00 0.00 27.48 28.27 3kur h GLN 558 CO 0.03 0.26 -0.30 0.87 -0.67 0.00 0.00 178.83 179.03 3kur h LYS 559 N 0.41 0.82 -0.22 1.46 1.79 -1.23 -1.54 116.57 118.06 3kur h LYS 559 Ca 0.51 -0.41 -0.11 0.00 -2.18 0.00 0.00 60.65 58.46 3kur h LYS 559 Cb 0.92 0.01 -0.01 0.00 -1.58 0.00 0.00 32.23 31.56 3kur h LYS 559 CO -0.50 1.05 -0.32 0.37 -1.08 0.00 0.00 179.45 178.98 3kur h GLN 560 N 0.60 0.44 -0.15 3.15 5.75 0.15 0.41 115.11 125.46 3kur h GLN 560 Ca 0.06 -0.19 -0.09 0.00 -0.15 0.00 0.00 58.65 58.28 3kur h GLN 560 Cb 0.88 -0.02 0.00 0.00 1.07 0.00 0.00 27.48 29.41 3kur h GLN 560 CO 0.08 0.71 -0.26 0.52 -2.65 0.00 0.00 178.83 177.22 3kur h MET 561 N 0.38 0.45 -0.74 1.69 0.00 -0.37 -0.42 114.93 115.91 3kur h MET 561 Ca 0.05 -0.28 -0.02 0.00 0.00 0.00 0.00 59.70 59.45 3kur h MET 561 Cb 0.75 0.03 -0.03 0.00 0.00 0.00 0.00 31.60 32.34 3kur h MET 561 CO 0.06 0.88 0.37 -0.07 0.00 0.00 0.00 176.91 178.14 3kur h LEU 562 N 0.06 0.94 -0.67 1.22 3.38 -1.24 -2.24 115.31 116.76 3kur h LEU 562 Ca 0.01 -0.10 0.14 0.00 0.09 0.00 0.00 57.88 58.03 3kur h LEU 562 Cb 0.85 -0.24 -0.12 0.00 0.09 0.00 0.00 40.66 41.24 3kur h LEU 562 CO 0.06 0.78 -0.04 1.23 0.09 0.00 0.00 178.44 180.57 3kur h GLY 563 N 1.09 0.67 2.00 0.83 0.00 0.17 0.11 103.07 107.94 3kur h GLY 563 Ca 0.26 0.12 -0.03 0.00 0.00 0.00 0.00 47.33 47.68 3kur h GLY 563 CO -0.04 -0.24 -0.16 0.83 0.00 0.00 0.00 176.54 176.94 3kur h GLU 564 N 0.08 0.00 0.09 4.80 5.08 -0.46 0.55 114.58 124.73 3kur h GLU 564 Ca 0.35 0.00 -0.31 0.00 -1.00 0.00 0.00 59.36 58.39 3kur h GLU 564 Cb 0.57 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.81 3kur h GLU 564 CO -0.61 0.16 -1.65 0.00 -1.00 0.00 0.00 179.01 175.91 3kur h ARG 565 N 0.00 0.20 0.13 2.33 -0.00 -1.29 -3.41 114.38 112.34 3kur h ARG 565 Ca -0.00 -0.34 -0.30 0.00 -0.50 0.00 0.00 59.98 58.84 3kur h ARG 565 Cb 0.37 0.13 -0.00 0.00 0.00 0.00 0.00 29.97 30.47 3kur h ARG 565 CO 0.02 1.01 -1.48 1.25 0.00 0.00 0.00 179.97 180.78 3kur h LEU 566 N 0.05 0.42 0.46 3.04 6.46 0.16 -3.22 115.31 122.69 3kur h LEU 566 Ca -0.29 -0.55 -0.02 0.00 -0.12 0.00 0.00 57.88 56.91 3kur h LEU 566 Cb 2.01 -0.14 0.00 0.00 -0.73 0.00 0.00 40.66 41.81 3kur h LEU 566 CO 0.13 1.45 -0.22 0.15 -0.62 0.00 0.00 178.44 179.33 3kur h PHE 567 N 0.07 -0.58 -0.88 1.25 3.57 -1.16 0.10 116.94 119.32 3kur h PHE 567 Ca -0.22 -0.01 0.07 0.00 3.53 0.00 0.00 57.97 61.34 3kur h PHE 567 Cb 2.02 0.19 -0.06 0.00 2.79 0.00 0.00 35.95 40.89 3kur h PHE 567 CO 0.07 -0.29 0.57 -1.00 -2.23 0.00 0.00 178.31 175.42 3kur h PRO 568 N -0.76 0.93 0.07 6.41 0.13 -1.79 0.30 132.00 137.29 3kur h PRO 568 Ca -0.06 -0.06 0.02 0.00 -0.87 0.00 0.00 66.00 65.03 3kur h PRO 568 Cb 0.54 -0.21 -0.03 0.00 0.13 0.00 0.00 31.00 31.43 3kur h PRO 568 CO 0.10 0.61 -0.22 1.25 -0.23 0.00 0.00 178.00 179.52 3kur h LEU 569 N 0.95 -0.62 -0.53 1.56 6.46 -1.52 -0.63 115.31 120.98 3kur h LEU 569 Ca 0.39 0.08 -0.07 0.00 -0.12 0.00 0.00 57.88 58.15 3kur h LEU 569 Cb 0.26 0.24 -0.02 0.00 -0.73 0.00 0.00 40.66 40.42 3kur h LEU 569 CO -0.15 -0.30 0.04 0.40 -0.62 0.00 0.00 178.44 177.82 3kur h ILE 570 N -0.39 1.26 -0.90 4.05 1.08 0.15 -1.43 117.51 121.34 3kur h ILE 570 Ca 0.04 -1.03 0.21 0.00 -0.39 0.00 0.00 64.86 63.69 3kur h ILE 570 Cb 0.43 0.88 -0.12 0.00 -3.07 0.00 0.00 36.82 34.94 3kur h ILE 570 CO -0.15 0.37 0.43 -0.61 -0.69 0.00 0.00 178.15 177.50 3kur h GLN 571 N 0.79 0.45 -0.08 2.37 4.15 -0.41 0.37 115.11 122.75 3kur h GLN 571 Ca 0.16 -0.03 -0.13 0.00 0.77 0.00 0.00 58.65 59.42 3kur h GLN 571 Cb 0.47 -0.10 -0.01 0.00 0.21 0.00 0.00 27.48 28.05 3kur h GLN 571 CO 0.02 0.30 -0.54 0.00 -1.93 0.00 0.00 178.83 176.68 3kur h ALA 572 N 1.69 0.94 0.00 3.38 0.00 -0.19 -3.06 119.26 122.02 3kur h ALA 572 Ca 0.55 -0.50 -0.18 0.00 0.00 0.00 0.00 54.91 54.78 3kur h ALA 572 Cb 1.01 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.68 3kur h ALA 572 CO -0.49 0.68 -1.40 0.52 0.00 0.00 0.00 179.25 178.56 3kur h MET 573 N 0.18 0.00 -0.36 0.00 2.86 -0.21 -3.44 114.93 113.97 3kur h MET 573 Ca 0.00 0.00 -0.15 0.00 -2.06 0.00 0.00 59.70 57.49 3kur h MET 573 Cb 1.00 0.00 -0.15 0.00 0.06 0.00 0.00 31.60 32.52 3kur h MET 573 CO 0.08 0.34 -0.40 1.58 1.06 0.00 0.00 176.91 179.58 3kur n HIS 574 N -2.94 -2.90 0.30 -0.22 -0.00 0.12 -5.02 115.22 104.56 3kur n HIS 574 Ca -0.10 -1.37 0.16 0.00 -0.00 0.00 0.00 57.72 56.40 3kur n HIS 574 Cb 0.87 1.43 0.92 0.00 -0.00 0.00 0.00 29.99 33.22 3kur n HIS 574 CO 0.00 0.00 0.00 -1.00 -0.00 0.00 0.00 176.34 175.34 3kur h PRO 575 N 4.25 0.00 0.00 1.57 0.13 -1.61 -3.32 132.00 133.02 3kur h PRO 575 Ca -0.07 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.06 3kur h PRO 575 Cb 1.09 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.22 3kur h PRO 575 CO 0.11 0.02 0.00 2.41 -0.23 0.00 0.00 178.00 180.31 3kur n THR 576 N -3.68 0.00 -1.50 1.56 -1.04 -1.26 -2.40 114.28 105.95 3kur n THR 576 Ca -0.03 1.37 -0.33 0.00 -2.04 0.00 0.00 64.05 63.02 3kur n THR 576 Cb 0.11 -2.21 0.07 0.00 -1.82 0.00 0.00 70.33 66.48 3kur n THR 576 CO 0.00 0.00 0.00 0.18 -0.64 0.00 0.00 175.07 174.61 3kur n LEU 577 N -1.91 7.21 -0.08 -4.42 7.99 -1.26 -4.81 117.00 119.72 3kur n LEU 577 Ca 0.00 -4.42 -0.07 0.00 -0.01 0.00 0.00 56.01 51.52 3kur n LEU 577 Cb 0.00 -0.87 -0.00 0.00 -0.11 0.00 0.00 43.42 42.43 3kur n LEU 577 CO 0.00 1.60 0.75 0.00 -1.51 0.00 0.00 177.39 178.24 3kur h ALA 578 N 2.10 0.09 -0.76 -1.18 0.00 -1.57 0.22 119.26 118.17 3kur h ALA 578 Ca 0.56 0.11 0.01 0.00 0.00 0.00 0.00 54.91 55.60 3kur h ALA 578 Cb 0.88 0.36 -0.04 0.00 0.00 0.00 0.00 17.79 18.99 3kur h ALA 578 CO 1.44 -0.54 0.50 0.78 0.00 0.00 0.00 179.25 181.43 3kur h GLY 579 N -0.10 1.06 1.28 0.00 0.00 -1.87 0.67 103.07 104.11 3kur h GLY 579 Ca 0.16 -0.39 -0.16 0.00 0.00 0.00 0.00 47.33 46.95 3kur h GLY 579 CO -0.38 0.37 -0.43 0.50 0.00 0.00 0.00 176.54 176.60 3kur h LYS 580 N 1.00 0.78 -0.39 4.80 1.57 -1.28 -1.78 116.57 121.28 3kur h LYS 580 Ca 0.28 -0.43 -0.07 0.00 -1.87 0.00 0.00 60.65 58.57 3kur h LYS 580 Cb -0.08 0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.24 3kur h LYS 580 CO -0.07 1.06 -0.02 0.82 -0.57 0.00 0.00 179.45 180.66 3kur h ILE 581 N 0.63 1.27 -0.18 1.86 2.04 0.21 -1.92 117.51 121.41 3kur h ILE 581 Ca 0.04 -1.05 -0.00 0.00 1.00 0.00 0.00 64.86 64.85 3kur h ILE 581 Cb 1.00 1.18 -0.01 0.00 -0.74 0.00 0.00 36.82 38.25 3kur h ILE 581 CO 0.10 0.35 0.10 0.74 0.00 0.00 0.00 178.15 179.44 3kur h THR 582 N 0.51 1.09 -0.77 -0.27 2.02 -0.93 0.18 112.91 114.75 3kur h THR 582 Ca 0.11 -0.25 0.12 0.00 0.77 0.00 0.00 66.41 67.16 3kur h THR 582 Cb 0.51 0.93 -0.08 0.00 -1.74 0.00 0.00 68.15 67.76 3kur h THR 582 CO 0.02 0.09 0.37 1.23 0.37 0.00 0.00 175.52 177.60 3kur h GLY 583 N 0.20 1.19 0.63 2.16 0.00 -1.10 -0.94 103.07 105.21 3kur h GLY 583 Ca 0.06 -0.21 -0.01 0.00 0.00 0.00 0.00 47.33 47.18 3kur h GLY 583 CO -0.01 -0.01 -0.05 -0.33 0.00 0.00 0.00 176.54 176.14 3kur h MET 584 N 0.57 -0.13 -0.45 4.80 2.07 -0.80 -3.05 114.93 117.94 3kur h MET 584 Ca 0.40 0.01 0.13 0.00 -2.07 0.00 0.00 59.70 58.17 3kur h MET 584 Cb 0.52 0.03 -0.02 0.00 -1.87 0.00 0.00 31.60 30.27 3kur h MET 584 CO -0.33 0.23 0.32 -0.07 1.07 0.00 0.00 176.91 178.12 3kur h LEU 585 N -0.52 0.01 -1.13 1.22 4.07 -0.49 0.36 115.31 118.84 3kur h LEU 585 Ca -0.01 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.95 3kur h LEU 585 Cb 0.42 -0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.16 3kur h LEU 585 CO 0.02 0.01 0.00 -0.07 -1.08 0.00 0.00 178.44 177.32 3kur h LEU 586 N 0.01 0.00 -1.58 1.67 3.38 -1.07 -0.82 115.31 116.90 3kur h LEU 586 Ca 0.21 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.18 3kur h LEU 586 Cb 0.83 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.58 3kur h LEU 586 CO -0.01 0.00 0.01 -0.33 0.09 0.00 0.00 178.44 178.21 3kur h GLU 587 N 0.00 0.00 -7.11 1.13 4.39 -0.98 -3.44 114.58 108.58 3kur h GLU 587 Ca 0.00 0.00 -0.51 0.00 0.34 0.00 0.00 59.36 59.19 3kur h GLU 587 Cb 0.49 0.00 0.09 0.00 -0.10 0.00 0.00 28.75 29.23 3kur h GLU 587 CO 0.00 0.00 0.43 0.42 -1.16 0.00 0.00 179.01 178.70 3kur s ILE 588 N -3.61 2.99 -0.32 3.13 1.01 -0.32 -4.90 121.20 119.19 3kur s ILE 588 Ca -0.03 0.59 -0.40 0.00 0.00 0.00 0.00 60.65 60.81 3kur s ILE 588 Cb 0.07 -3.21 -0.16 0.00 0.01 0.00 0.00 42.46 39.18 3kur s ILE 588 CO 0.22 -0.16 1.82 -0.67 0.00 0.00 0.00 174.94 176.14 3kur n ASP 589 N -1.59 2.20 -0.26 3.58 -0.08 -1.26 -4.81 116.55 114.33 3kur n ASP 589 Ca 0.12 0.98 -0.05 0.00 -1.51 0.00 0.00 54.79 54.33 3kur n ASP 589 Cb 0.51 -1.13 0.01 0.00 2.34 0.00 0.00 41.12 42.85 3kur n ASP 589 CO 0.00 0.00 0.00 0.78 0.12 0.00 0.00 177.20 178.10 3kur h ASN 590 N 7.84 -1.31 -0.12 1.67 4.21 -1.90 0.27 115.58 126.24 3kur h ASN 590 Ca -0.42 0.26 -0.10 0.00 1.21 0.00 0.00 56.30 57.25 3kur h ASN 590 Cb 1.33 0.65 -0.01 0.00 -1.12 0.00 0.00 38.32 39.17 3kur h ASN 590 CO 0.98 -0.30 -0.24 0.77 -1.29 0.00 0.00 177.43 177.35 3kur h SER 591 N -0.12 0.56 -0.63 5.81 4.64 -1.98 0.54 113.55 122.37 3kur h SER 591 Ca 0.25 -0.19 -0.01 0.00 -0.47 0.00 0.00 61.79 61.37 3kur h SER 591 Cb 0.56 -0.15 -0.03 0.00 -0.31 0.00 0.00 62.40 62.47 3kur h SER 591 CO -0.77 0.79 0.35 -0.08 -0.87 0.00 0.00 176.83 176.25 3kur h GLU 592 N 0.49 0.87 -0.83 4.77 4.22 -1.59 0.98 114.58 123.49 3kur h GLU 592 Ca 0.07 -0.10 -0.02 0.00 0.08 0.00 0.00 59.36 59.39 3kur h GLU 592 Cb 0.68 -0.17 -0.04 0.00 0.50 0.00 0.00 28.75 29.72 3kur h GLU 592 CO 0.05 0.66 0.43 -0.07 -2.18 0.00 0.00 179.01 177.90 3kur h LEU 593 N 0.85 1.06 -0.01 1.64 3.38 0.63 -0.70 115.31 122.16 3kur h LEU 593 Ca 0.22 -0.11 -0.00 0.00 0.09 0.00 0.00 57.88 58.08 3kur h LEU 593 Cb 0.04 -0.27 -0.00 0.00 0.09 0.00 0.00 40.66 40.51 3kur h LEU 593 CO -0.04 0.87 0.00 0.25 0.09 0.00 0.00 178.44 179.62 3kur h LEU 594 N 1.17 0.01 -0.96 1.67 5.85 0.51 -0.57 115.31 122.99 3kur h LEU 594 Ca 0.29 -0.12 0.14 0.00 0.84 0.00 0.00 57.88 59.03 3kur h LEU 594 Cb 0.07 -0.00 -0.09 0.00 0.37 0.00 0.00 40.66 41.00 3kur h LEU 594 CO -0.04 0.13 0.58 -0.74 -0.34 0.00 0.00 178.44 178.03 3kur h HIS 595 N -0.11 1.04 -0.49 1.25 2.76 -0.60 -2.20 115.15 116.81 3kur h HIS 595 Ca 0.00 0.03 -0.03 0.00 -2.20 0.00 0.00 60.37 58.17 3kur h HIS 595 Cb 0.12 -0.32 -0.02 0.00 1.55 0.00 0.00 27.41 28.74 3kur h HIS 595 CO -0.03 0.35 0.18 0.52 -1.30 0.00 0.00 177.93 177.64 3kur h MET 596 N 0.86 0.75 -0.21 5.26 2.86 -0.53 -1.24 114.93 122.69 3kur h MET 596 Ca 0.51 -0.15 0.06 0.00 -2.06 0.00 0.00 59.70 58.06 3kur h MET 596 Cb 0.61 -0.12 -0.07 0.00 0.06 0.00 0.00 31.60 32.09 3kur h MET 596 CO -0.31 0.68 -0.27 -0.07 1.06 0.00 0.00 176.91 178.00 3kur h LEU 597 N 0.66 -0.85 -2.78 1.22 3.38 -0.53 0.20 115.31 116.62 3kur h LEU 597 Ca 0.16 0.14 0.00 0.00 0.09 0.00 0.00 57.88 58.28 3kur h LEU 597 Cb 0.22 0.39 -0.00 0.00 0.09 0.00 0.00 40.66 41.36 3kur h LEU 597 CO -0.01 -0.30 0.03 -0.33 0.09 0.00 0.00 178.44 177.92 3kur h GLU 598 N -0.30 0.00 -2.83 1.13 5.08 -1.24 -3.36 114.58 113.06 3kur h GLU 598 Ca 0.12 0.00 -0.61 0.00 -1.00 0.00 0.00 59.36 57.87 3kur h GLU 598 Cb 0.49 0.00 -0.41 0.00 0.50 0.00 0.00 28.75 29.33 3kur h GLU 598 CO -0.38 0.00 -0.68 0.45 -1.00 0.00 0.00 179.01 177.41 3kur n SER 599 N -3.29 2.24 -0.16 1.42 2.88 0.06 -5.01 113.62 111.76 3kur n SER 599 Ca -0.03 -3.03 -0.00 0.00 -1.33 0.00 0.00 58.87 54.48 3kur n SER 599 Cb 0.10 -0.70 0.02 0.00 -0.75 0.00 0.00 64.21 62.88 3kur n SER 599 CO 0.00 0.00 0.00 -2.65 -1.23 0.00 0.00 175.04 171.16 3kur n PRO 600 N 2.05 -0.09 0.18 -1.46 -0.01 -1.23 -1.39 135.00 133.05 3kur n PRO 600 Ca 0.23 0.65 -0.15 0.00 -0.01 0.00 0.00 63.50 64.23 3kur n PRO 600 Cb 0.39 -0.97 -0.08 0.00 -0.01 0.00 0.00 33.50 32.83 3kur n PRO 600 CO 0.00 0.00 0.00 1.49 -0.01 0.00 0.00 175.50 176.98 3kur h GLU 601 N 0.00 -0.39 -0.62 -0.52 4.22 -1.95 -2.09 114.58 113.23 3kur h GLU 601 Ca 0.15 0.03 0.08 0.00 0.08 0.00 0.00 59.36 59.70 3kur h GLU 601 Cb 0.26 0.09 -0.09 0.00 0.50 0.00 0.00 28.75 29.51 3kur h GLU 601 CO -0.42 -0.26 -0.30 0.43 -2.18 0.00 0.00 179.01 176.28 3kur n SER 602 N -5.26 -0.53 -0.32 1.04 7.64 -0.49 -0.13 113.62 115.57 3kur n SER 602 Ca -0.10 1.10 0.11 0.00 1.01 0.00 0.00 58.87 60.99 3kur n SER 602 Cb 0.18 -0.20 0.32 0.00 -1.01 0.00 0.00 64.21 63.50 3kur n SER 602 CO 0.00 0.00 0.00 0.25 -3.01 0.00 0.00 175.04 172.28 3kur h LEU 603 N 0.00 0.77 -1.19 -3.43 5.85 -1.40 -2.74 115.31 113.17 3kur h LEU 603 Ca 0.16 0.05 0.08 0.00 0.84 0.00 0.00 57.88 59.02 3kur h LEU 603 Cb 0.32 -0.10 -0.06 0.00 0.37 0.00 0.00 40.66 41.18 3kur h LEU 603 CO -0.60 0.38 0.57 0.03 -0.34 0.00 0.00 178.44 178.48 3kur h ARG 604 N 0.81 0.90 0.04 1.25 3.08 -0.47 -1.45 114.38 118.54 3kur h ARG 604 Ca 0.49 -0.05 -0.25 0.00 0.07 0.00 0.00 59.98 60.24 3kur h ARG 604 Cb 0.67 -0.20 -0.02 0.00 0.08 0.00 0.00 29.97 30.50 3kur h ARG 604 CO -0.25 0.59 -1.21 0.66 -1.07 0.00 0.00 179.97 178.69 3kur h SER 605 N 0.92 0.14 -0.71 7.04 4.64 -1.53 -2.96 113.55 121.09 3kur h SER 605 Ca 0.40 -0.16 -0.03 0.00 -0.47 0.00 0.00 61.79 61.53 3kur h SER 605 Cb 0.33 -0.04 -0.03 0.00 -0.31 0.00 0.00 62.40 62.34 3kur h SER 605 CO -0.16 1.13 0.32 0.11 -0.87 0.00 0.00 176.83 177.36 3kur h LYS 606 N 0.02 1.03 -0.34 4.77 6.56 -1.46 -1.31 116.57 125.85 3kur h LYS 606 Ca -0.10 -0.16 -0.02 0.00 -1.06 0.00 0.00 60.65 59.30 3kur h LYS 606 Cb 1.87 -0.18 -0.01 0.00 -0.57 0.00 0.00 32.23 33.34 3kur h LYS 606 CO 0.14 0.83 0.12 0.28 -2.06 0.00 0.00 179.45 178.76 3kur h VAL 607 N 1.00 1.20 -0.18 0.50 2.07 -1.24 0.46 116.25 120.05 3kur h VAL 607 Ca 0.24 -0.64 -0.09 0.00 0.82 0.00 0.00 66.70 67.03 3kur h VAL 607 Cb 0.15 0.98 -0.01 0.00 -1.52 0.00 0.00 31.29 30.88 3kur h VAL 607 CO -0.03 0.22 -0.29 0.44 0.02 0.00 0.00 177.57 177.94 3kur h ASP 608 N 0.40 0.36 -0.26 0.57 3.32 -1.44 0.20 116.42 119.57 3kur h ASP 608 Ca 0.11 -0.12 -0.01 0.00 0.02 0.00 0.00 57.03 57.03 3kur h ASP 608 Cb 0.23 -0.10 -0.01 0.00 0.22 0.00 0.00 39.33 39.67 3kur h ASP 608 CO -0.01 0.64 0.11 -0.33 -1.72 0.00 0.00 179.24 177.93 3kur h GLU 609 N 0.31 0.38 -0.86 3.56 5.08 -0.67 -0.28 114.58 122.10 3kur h GLU 609 Ca 0.04 -0.07 -0.02 0.00 -1.00 0.00 0.00 59.36 58.32 3kur h GLU 609 Cb 0.67 -0.06 -0.04 0.00 0.50 0.00 0.00 28.75 29.82 3kur h GLU 609 CO 0.05 0.41 0.46 0.00 -1.00 0.00 0.00 179.01 178.93 3kur h ALA 610 N 0.95 1.17 -0.33 3.43 0.00 0.81 -2.06 119.26 123.24 3kur h ALA 610 Ca 0.09 -0.14 -0.02 0.00 0.00 0.00 0.00 54.91 54.84 3kur h ALA 610 Cb 0.17 -0.35 -0.01 0.00 0.00 0.00 0.00 17.79 17.60 3kur h ALA 610 CO -0.01 0.65 0.13 0.28 0.00 0.00 0.00 179.25 180.31 3kur h VAL 611 N 1.22 1.18 -0.46 0.00 2.07 -0.72 -0.46 116.25 119.08 3kur h VAL 611 Ca 0.30 -0.55 0.09 0.00 0.82 0.00 0.00 66.70 67.36 3kur h VAL 611 Cb 0.05 0.94 -0.08 0.00 -1.52 0.00 0.00 31.29 30.68 3kur h VAL 611 CO -0.05 0.19 -0.09 0.00 0.02 0.00 0.00 177.57 177.65 3kur h ALA 612 N 0.98 0.33 -0.68 1.67 0.00 -0.58 0.34 119.26 121.31 3kur h ALA 612 Ca 0.11 0.17 0.04 0.00 0.00 0.00 0.00 54.91 55.23 3kur h ALA 612 Cb 0.18 0.33 -0.04 0.00 0.00 0.00 0.00 17.79 18.26 3kur h ALA 612 CO -0.01 -0.44 0.45 0.28 0.00 0.00 0.00 179.25 179.53 3kur h VAL 613 N 0.02 1.08 -0.11 0.00 2.07 -0.68 -2.21 116.25 116.43 3kur h VAL 613 Ca 0.22 -0.27 -0.17 0.00 0.82 0.00 0.00 66.70 67.30 3kur h VAL 613 Cb 0.34 0.21 -0.01 0.00 -1.52 0.00 0.00 31.29 30.32 3kur h VAL 613 CO -0.45 0.15 -0.65 -0.07 0.02 0.00 0.00 177.57 176.56 3kur h LEU 614 N 0.80 0.49 0.00 2.57 3.38 0.11 -3.51 115.31 119.15 3kur h LEU 614 Ca 0.28 -0.30 0.00 0.00 0.09 0.00 0.00 57.88 57.95 3kur h LEU 614 Cb 0.10 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 40.71 3kur h LEU 614 CO -0.08 1.01 0.00 1.67 0.09 0.00 0.00 178.44 181.13