#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 0.21 2.45 0.20 -1.26 -5.06 118.68 119.77 3kur s LEU 545 Ca 0.00 1.74 0.10 0.00 0.69 0.00 0.00 54.13 56.66 3kur s LEU 545 Cb 0.00 -3.47 -0.04 0.00 -0.43 0.00 0.00 46.19 42.25 3kur s LEU 545 CO 0.00 0.06 -0.15 0.42 -0.29 0.00 0.00 176.35 176.40 3kur s THR 546 N -0.54 2.85 0.21 3.68 -4.23 -1.26 -5.00 115.64 111.35 3kur s THR 546 Ca 0.42 -1.93 -0.10 0.00 -1.18 0.00 0.00 61.69 58.90 3kur s THR 546 Cb -0.23 -2.43 0.17 0.00 1.34 0.00 0.00 72.50 71.35 3kur s THR 546 CO 0.28 -0.19 1.70 0.00 -0.54 0.00 0.00 174.62 175.87 3kur h ALA 547 N 2.76 0.71 -0.72 3.99 0.00 -1.98 0.29 119.26 124.32 3kur h ALA 547 Ca -0.45 0.14 0.06 0.00 0.00 0.00 0.00 54.91 54.66 3kur h ALA 547 Cb 1.22 0.20 -0.06 0.00 0.00 0.00 0.00 17.79 19.15 3kur h ALA 547 CO 0.54 -0.32 0.41 0.77 0.00 0.00 0.00 179.25 180.66 3kur h SER 548 N 0.24 0.63 -0.42 0.00 0.02 -1.98 0.76 113.55 112.81 3kur h SER 548 Ca 0.32 0.03 -0.09 0.00 -0.84 0.00 0.00 61.79 61.21 3kur h SER 548 Cb 0.49 -0.10 -0.02 0.00 0.14 0.00 0.00 62.40 62.91 3kur h SER 548 CO -0.42 0.41 -0.05 0.24 -1.14 0.00 0.00 176.83 175.86 3kur h MET 549 N 0.76 0.85 -0.10 3.45 2.07 -1.27 -1.94 114.93 118.75 3kur h MET 549 Ca 0.32 -0.26 -0.05 0.00 -2.07 0.00 0.00 59.70 57.63 3kur h MET 549 Cb 0.18 -0.08 -0.00 0.00 -1.87 0.00 0.00 31.60 29.83 3kur h MET 549 CO -0.18 0.88 -0.15 1.25 1.07 0.00 0.00 176.91 179.79 3kur h LEU 550 N 0.78 0.31 -1.59 1.22 6.46 0.97 -3.10 115.31 120.35 3kur h LEU 550 Ca 0.14 -0.52 -0.05 0.00 -0.12 0.00 0.00 57.88 57.33 3kur h LEU 550 Cb 0.54 -0.09 -0.01 0.00 -0.73 0.00 0.00 40.66 40.37 3kur h LEU 550 CO 0.03 0.77 -0.22 0.00 -0.62 0.00 0.00 178.44 178.40 3kur h ALA 551 N 0.55 1.56 -0.00 1.25 0.00 0.64 -1.94 119.26 121.30 3kur h ALA 551 Ca 0.01 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 54.72 3kur h ALA 551 Cb 0.70 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.46 3kur h ALA 551 CO 0.03 0.27 -0.08 -1.13 0.00 0.00 0.00 179.25 178.34 3kur n SER 552 N -4.16 0.28 -4.88 0.00 3.41 -0.74 -4.85 113.62 102.68 3kur n SER 552 Ca -0.02 -0.38 -0.31 0.00 -0.26 0.00 0.00 58.87 57.90 3kur n SER 552 Cb 0.28 -0.15 -0.05 0.00 -0.26 0.00 0.00 64.21 64.03 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 -2.54 3.63 0.23 7.33 0.00 -0.73 -5.01 121.76 124.66 3kur s ALA 553 Ca 0.28 -0.38 -0.32 0.00 0.00 0.00 0.00 51.96 51.54 3kur s ALA 553 Cb 0.20 -2.35 -0.13 0.00 0.00 0.00 0.00 23.12 20.85 3kur s ALA 553 CO 0.48 0.51 1.53 -0.35 0.00 0.00 0.00 175.76 177.93 3kur n PRO 554 N -0.19 2.29 -0.29 0.00 -0.04 -1.26 -4.85 135.00 130.66 3kur n PRO 554 Ca -0.00 0.82 0.22 0.00 -0.04 0.00 0.00 63.50 64.50 3kur n PRO 554 Cb 0.52 -2.55 0.53 0.00 -0.04 0.00 0.00 33.50 31.95 3kur n PRO 554 CO 0.00 0.00 0.00 -1.35 -0.04 0.00 0.00 175.50 174.11 3kur h PRO 555 N 5.08 0.36 0.00 0.54 0.11 -1.93 -0.47 132.00 135.69 3kur h PRO 555 Ca -0.45 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.64 3kur h PRO 555 Cb 1.25 -0.08 0.00 0.00 0.11 0.00 0.00 31.00 32.28 3kur h PRO 555 CO 0.82 0.24 0.02 -0.56 -0.21 0.00 0.00 178.00 178.31 3kur h GLN 556 N 0.37 0.00 0.00 1.05 -0.00 -2.03 -2.45 115.11 112.05 3kur h GLN 556 Ca 0.55 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 59.20 3kur h GLN 556 Cb 1.43 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 28.91 3kur h GLN 556 CO -0.23 0.00 -0.74 0.39 -0.00 0.00 0.00 178.83 178.25 3kur n GLU 557 N -2.28 2.79 -0.11 0.06 1.02 -0.19 -4.76 120.64 117.18 3kur n GLU 557 Ca -0.01 -0.03 -0.05 0.00 -0.02 0.00 0.00 57.16 57.05 3kur n GLU 557 Cb 0.05 -1.04 0.01 0.00 -0.02 0.00 0.00 31.44 30.44 3kur n GLU 557 CO 0.00 0.00 0.00 1.96 1.18 0.00 0.00 177.13 180.27 3kur h GLN 558 N 0.00 -0.02 -0.38 3.49 4.20 -1.39 -0.26 115.11 120.75 3kur h GLN 558 Ca 0.00 0.00 -0.02 0.00 0.06 0.00 0.00 58.65 58.69 3kur h GLN 558 Cb 0.30 0.01 -0.02 0.00 0.30 0.00 0.00 27.48 28.07 3kur h GLN 558 CO 0.00 -0.01 0.15 0.87 -0.67 0.00 0.00 178.83 179.17 3kur h LYS 559 N -0.02 0.57 -0.95 1.46 1.79 -1.86 -1.23 116.57 116.33 3kur h LYS 559 Ca 0.18 -0.10 0.17 0.00 -2.18 0.00 0.00 60.65 58.72 3kur h LYS 559 Cb 0.29 -0.09 -0.10 0.00 -1.58 0.00 0.00 32.23 30.75 3kur h LYS 559 CO -0.39 0.54 0.55 0.37 -1.08 0.00 0.00 179.45 179.44 3kur h GLN 560 N 0.47 0.70 -0.36 3.15 5.75 -1.76 0.33 115.11 123.40 3kur h GLN 560 Ca 0.13 -0.04 -0.16 0.00 -0.15 0.00 0.00 58.65 58.43 3kur h GLN 560 Cb 0.19 -0.16 -0.01 0.00 1.07 0.00 0.00 27.48 28.57 3kur h GLN 560 CO -0.01 0.46 -0.40 0.52 -2.65 0.00 0.00 178.83 176.75 3kur h MET 561 N 0.72 0.89 -0.17 1.69 2.86 -0.01 -1.92 114.93 118.99 3kur h MET 561 Ca 0.53 -0.48 -0.04 0.00 -2.06 0.00 0.00 59.70 57.66 3kur h MET 561 Cb 0.79 0.02 -0.01 0.00 0.06 0.00 0.00 31.60 32.46 3kur h MET 561 CO -0.37 1.13 -0.04 -0.07 1.06 0.00 0.00 176.91 178.62 3kur h LEU 562 N 0.72 0.32 -1.02 1.22 3.38 -0.52 -3.02 115.31 116.40 3kur h LEU 562 Ca 0.06 -0.36 0.14 0.00 0.09 0.00 0.00 57.88 57.80 3kur h LEU 562 Cb 0.99 -0.09 -0.09 0.00 0.09 0.00 0.00 40.66 41.56 3kur h LEU 562 CO 0.10 0.61 0.63 1.23 0.09 0.00 0.00 178.44 181.09 3kur h GLY 563 N 0.03 1.67 1.62 0.83 0.00 -0.31 0.11 103.07 107.02 3kur h GLY 563 Ca 0.04 -0.40 -0.10 0.00 0.00 0.00 0.00 47.33 46.88 3kur h GLY 563 CO 0.02 0.09 -0.27 0.83 0.00 0.00 0.00 176.54 177.21 3kur h GLU 564 N 0.92 0.44 0.09 4.80 5.08 -1.25 -0.87 114.58 123.78 3kur h GLU 564 Ca 0.52 -0.17 -0.19 0.00 -1.00 0.00 0.00 59.36 58.52 3kur h GLU 564 Cb 0.62 -0.02 0.02 0.00 0.50 0.00 0.00 28.75 29.87 3kur h GLU 564 CO -0.30 0.67 -0.80 0.00 -1.00 0.00 0.00 179.01 177.58 3kur h ARG 565 N 0.39 0.39 -0.51 2.33 2.47 -1.25 -3.37 114.38 114.82 3kur h ARG 565 Ca 0.06 -0.54 -0.12 0.00 -1.26 0.00 0.00 59.98 58.12 3kur h ARG 565 Cb 0.68 0.18 -0.02 0.00 -1.65 0.00 0.00 29.97 29.16 3kur h ARG 565 CO 0.05 1.21 -0.16 -0.07 0.56 0.00 0.00 179.97 181.57 3kur h LEU 566 N -0.17 1.00 -0.05 3.04 3.38 -0.67 -3.37 115.31 118.46 3kur h LEU 566 Ca -0.13 -0.35 0.02 0.00 0.09 0.00 0.00 57.88 57.51 3kur h LEU 566 Cb 1.56 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 42.02 3kur h LEU 566 CO 0.15 1.14 -0.06 0.15 0.09 0.00 0.00 178.44 179.91 3kur h PHE 567 N 0.87 -0.15 -0.75 1.13 3.57 -1.32 -1.27 116.94 119.01 3kur h PHE 567 Ca 0.13 0.01 0.07 0.00 3.53 0.00 0.00 57.97 61.71 3kur h PHE 567 Cb 0.72 0.08 -0.06 0.00 2.79 0.00 0.00 35.95 39.48 3kur h PHE 567 CO 0.05 -0.10 0.43 -1.00 -2.23 0.00 0.00 178.31 175.46 3kur h PRO 568 N -0.09 0.74 -0.52 6.41 0.13 -1.77 0.21 132.00 137.12 3kur h PRO 568 Ca 0.04 -0.04 0.02 0.00 -0.87 0.00 0.00 66.00 65.15 3kur h PRO 568 Cb 0.15 -0.17 -0.03 0.00 0.13 0.00 0.00 31.00 31.08 3kur h PRO 568 CO -0.10 0.49 0.31 -0.07 -0.23 0.00 0.00 178.00 178.39 3kur h LEU 569 N 0.76 0.50 -0.55 1.56 3.38 -1.66 -1.43 115.31 117.88 3kur h LEU 569 Ca 0.35 0.00 -0.09 0.00 0.09 0.00 0.00 57.88 58.23 3kur h LEU 569 Cb 0.25 -0.10 -0.02 0.00 0.09 0.00 0.00 40.66 40.88 3kur h LEU 569 CO -0.21 0.36 -0.01 0.40 0.09 0.00 0.00 178.44 179.07 3kur h ILE 570 N 0.62 1.26 -0.08 1.22 2.04 -0.74 -2.96 117.51 118.88 3kur h ILE 570 Ca 0.21 -1.12 -0.05 0.00 1.00 0.00 0.00 64.86 64.89 3kur h ILE 570 Cb 0.02 0.90 -0.01 0.00 -0.74 0.00 0.00 36.82 36.98 3kur h ILE 570 CO -0.09 0.40 -0.20 -0.61 0.00 0.00 0.00 178.15 177.65 3kur h GLN 571 N 0.85 0.13 -0.90 2.37 4.15 -0.42 0.07 115.11 121.35 3kur h GLN 571 Ca 0.15 -0.03 0.01 0.00 0.77 0.00 0.00 58.65 59.56 3kur h GLN 571 Cb 0.54 -0.02 -0.05 0.00 0.21 0.00 0.00 27.48 28.17 3kur h GLN 571 CO 0.03 0.33 0.60 0.00 -1.93 0.00 0.00 178.83 177.85 3kur h ALA 572 N 1.68 1.37 0.08 3.38 0.00 -1.10 -1.91 119.26 122.76 3kur h ALA 572 Ca 0.02 -0.06 -0.25 0.00 0.00 0.00 0.00 54.91 54.62 3kur h ALA 572 Cb 0.42 -0.36 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 3kur h ALA 572 CO 0.03 0.58 -1.13 0.52 0.00 0.00 0.00 179.25 179.25 3kur h MET 573 N 1.21 0.21 -1.67 0.00 2.86 -1.24 -3.42 114.93 112.87 3kur h MET 573 Ca 0.34 -0.33 -0.37 0.00 -2.06 0.00 0.00 59.70 57.28 3kur h MET 573 Cb -0.11 0.12 -0.27 0.00 0.06 0.00 0.00 31.60 31.40 3kur h MET 573 CO -0.08 1.13 -0.73 -1.01 1.06 0.00 0.00 176.91 177.28 3kur s HIS 574 N -2.76 -0.29 0.40 -0.22 3.76 -0.07 -5.01 115.29 111.10 3kur s HIS 574 Ca -0.03 -1.44 0.16 0.00 -0.15 0.00 0.00 55.06 53.61 3kur s HIS 574 Cb 0.08 -0.29 1.04 0.00 1.11 0.00 0.00 32.58 34.52 3kur s HIS 574 CO 0.86 -1.06 1.83 -1.00 -0.85 0.00 0.00 174.74 174.52 3kur h PRO 575 N 5.31 0.44 0.06 8.40 0.13 -1.58 -2.78 132.00 141.98 3kur h PRO 575 Ca 0.16 -0.03 -0.29 0.00 -0.87 0.00 0.00 66.00 64.97 3kur h PRO 575 Cb 1.01 -0.10 -0.03 0.00 0.13 0.00 0.00 31.00 32.01 3kur h PRO 575 CO 0.19 0.29 -1.59 1.79 -0.23 0.00 0.00 178.00 178.45 3kur h THR 576 N 0.46 1.04 -0.49 1.56 1.35 -1.95 -3.31 112.91 111.57 3kur h THR 576 Ca 0.51 -2.79 0.00 0.00 -0.55 0.00 0.00 66.41 63.59 3kur h THR 576 Cb 1.21 2.60 0.00 0.00 -1.73 0.00 0.00 68.15 70.24 3kur h THR 576 CO -0.23 0.72 0.00 0.18 -0.25 0.00 0.00 175.52 175.94 3kur n LEU 577 N -3.28 3.14 -0.05 3.87 4.77 -1.13 -4.65 117.00 119.66 3kur n LEU 577 Ca -0.16 -1.58 -0.11 0.00 -0.03 0.00 0.00 56.01 54.13 3kur n LEU 577 Cb 1.03 -0.42 -0.04 0.00 -2.33 0.00 0.00 43.42 41.66 3kur n LEU 577 CO 0.47 0.64 0.85 0.00 -1.33 0.00 0.00 177.39 178.02 3kur h ALA 578 N 3.80 0.25 -0.79 -1.18 0.00 -1.59 0.17 119.26 119.92 3kur h ALA 578 Ca 0.00 -0.11 0.01 0.00 0.00 0.00 0.00 54.91 54.81 3kur h ALA 578 Cb 0.90 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 18.58 3kur h ALA 578 CO 0.09 -0.16 0.52 0.78 0.00 0.00 0.00 179.25 180.49 3kur h GLY 579 N 0.16 1.12 0.73 0.00 0.00 -1.87 0.12 103.07 103.32 3kur h GLY 579 Ca 0.06 -0.41 -0.07 0.00 0.00 0.00 0.00 47.33 46.91 3kur h GLY 579 CO -0.01 0.40 -0.21 0.50 0.00 0.00 0.00 176.54 177.22 3kur h LYS 580 N 1.06 0.37 -0.73 4.80 1.57 -1.84 0.10 116.57 121.91 3kur h LYS 580 Ca 0.30 -0.22 -0.05 0.00 -1.87 0.00 0.00 60.65 58.80 3kur h LYS 580 Cb -0.10 0.02 -0.03 0.00 0.08 0.00 0.00 32.23 32.20 3kur h LYS 580 CO -0.07 0.81 0.26 0.82 -0.57 0.00 0.00 179.45 180.70 3kur h ILE 581 N -0.04 1.26 -0.31 1.86 2.04 -0.43 0.53 117.51 122.41 3kur h ILE 581 Ca 0.01 -0.84 -0.04 0.00 1.00 0.00 0.00 64.86 64.99 3kur h ILE 581 Cb 0.78 0.44 -0.01 0.00 -0.74 0.00 0.00 36.82 37.28 3kur h ILE 581 CO 0.05 0.33 0.04 0.74 0.00 0.00 0.00 178.15 179.31 3kur h THR 582 N 1.06 1.24 -1.00 -0.27 2.02 -0.85 0.84 112.91 115.94 3kur h THR 582 Ca 0.24 -0.84 0.02 0.00 0.77 0.00 0.00 66.41 66.59 3kur h THR 582 Cb 0.26 1.18 -0.05 0.00 -1.74 0.00 0.00 68.15 67.80 3kur h THR 582 CO -0.01 0.28 0.66 1.23 0.37 0.00 0.00 175.52 178.04 3kur h GLY 583 N 0.34 1.41 0.92 2.16 0.00 -0.77 -0.72 103.07 106.41 3kur h GLY 583 Ca 0.09 -0.52 -0.01 0.00 0.00 0.00 0.00 47.33 46.89 3kur h GLY 583 CO 0.01 0.50 0.11 -0.33 0.00 0.00 0.00 176.54 176.83 3kur h MET 584 N 1.33 0.38 -0.10 4.80 2.07 -0.06 -3.15 114.93 120.20 3kur h MET 584 Ca 0.37 -0.06 -0.11 0.00 -2.07 0.00 0.00 59.70 57.82 3kur h MET 584 Cb -0.13 -0.06 -0.01 0.00 -1.87 0.00 0.00 31.60 29.53 3kur h MET 584 CO -0.09 0.40 -0.44 -0.07 1.07 0.00 0.00 176.91 177.78 3kur h LEU 585 N 0.27 0.25 0.00 1.22 4.07 -0.44 -2.44 115.31 118.25 3kur h LEU 585 Ca 0.09 -0.11 0.00 0.00 0.08 0.00 0.00 57.88 57.93 3kur h LEU 585 Cb 0.15 -0.07 0.00 0.00 1.08 0.00 0.00 40.66 41.82 3kur h LEU 585 CO -0.01 0.67 0.00 0.18 -1.08 0.00 0.00 178.44 178.20 3kur n LEU 586 N -4.00 0.00 0.20 1.67 4.77 -0.31 -0.47 117.00 118.85 3kur n LEU 586 Ca -0.02 0.31 0.10 0.00 -0.03 0.00 0.00 56.01 56.37 3kur n LEU 586 Cb 0.50 -0.31 0.13 0.00 -2.33 0.00 0.00 43.42 41.42 3kur n LEU 586 CO 0.42 -0.25 0.68 -0.08 -1.33 0.00 0.00 177.39 176.83 3kur h GLU 587 N 0.00 0.00 -7.06 3.23 4.57 -1.54 -3.45 114.58 110.34 3kur h GLU 587 Ca 0.00 0.00 -0.54 0.00 -1.18 0.00 0.00 59.36 57.64 3kur h GLU 587 Cb 0.05 0.00 0.12 0.00 -0.16 0.00 0.00 28.75 28.77 3kur h GLU 587 CO 0.00 0.10 0.55 0.42 -1.18 0.00 0.00 179.01 178.90 3kur s ILE 588 N -3.17 2.32 0.47 2.32 1.01 0.38 -4.97 121.20 119.57 3kur s ILE 588 Ca 0.06 0.23 -0.24 0.00 0.00 0.00 0.00 60.65 60.69 3kur s ILE 588 Cb 0.06 -3.11 -0.08 0.00 0.01 0.00 0.00 42.46 39.34 3kur s ILE 588 CO 0.69 -0.02 1.39 -0.90 0.00 0.00 0.00 174.94 176.11 3kur n ASP 589 N -1.17 3.04 -0.29 3.58 3.85 -1.26 -4.78 116.55 119.51 3kur n ASP 589 Ca 0.11 1.08 0.08 0.00 -0.71 0.00 0.00 54.79 55.35 3kur n ASP 589 Cb 0.47 -1.58 0.30 0.00 -1.35 0.00 0.00 41.12 38.96 3kur n ASP 589 CO 0.00 0.00 0.00 0.78 -1.01 0.00 0.00 177.20 176.97 3kur h ASN 590 N 2.03 0.79 0.07 -1.12 2.35 -1.93 -1.90 115.58 115.87 3kur h ASN 590 Ca -0.50 0.03 -0.14 0.00 -0.55 0.00 0.00 56.30 55.14 3kur h ASN 590 Cb 1.28 -0.13 -0.01 0.00 0.05 0.00 0.00 38.32 39.51 3kur h ASN 590 CO 0.60 0.45 -0.48 -1.28 -1.65 0.00 0.00 177.43 175.07 3kur h SER 591 N 0.86 0.51 -0.19 5.81 0.87 -2.00 -1.02 113.55 118.39 3kur h SER 591 Ca 0.43 -0.25 -0.13 0.00 -1.23 0.00 0.00 61.79 60.62 3kur h SER 591 Cb 0.49 -0.14 -0.01 0.00 -0.44 0.00 0.00 62.40 62.29 3kur h SER 591 CO -0.20 0.91 -0.32 -0.08 -0.53 0.00 0.00 176.83 176.61 3kur h GLU 592 N 0.38 0.70 -0.93 2.24 4.57 -1.74 -2.64 114.58 117.16 3kur h GLU 592 Ca 0.02 -0.32 0.08 0.00 -1.18 0.00 0.00 59.36 57.96 3kur h GLU 592 Cb 0.98 -0.01 -0.06 0.00 -0.16 0.00 0.00 28.75 29.49 3kur h GLU 592 CO 0.09 0.92 0.60 -0.07 -1.18 0.00 0.00 179.01 179.37 3kur h LEU 593 N 0.59 0.90 -0.51 1.64 4.07 -0.63 -0.06 115.31 121.31 3kur h LEU 593 Ca 0.07 0.02 -0.07 0.00 0.08 0.00 0.00 57.88 57.98 3kur h LEU 593 Cb 0.83 -0.17 -0.02 0.00 1.08 0.00 0.00 40.66 42.38 3kur h LEU 593 CO 0.07 0.56 0.06 -0.07 -1.08 0.00 0.00 178.44 177.98 3kur h LEU 594 N 1.01 0.83 -1.09 1.67 3.38 -1.09 -0.81 115.31 119.21 3kur h LEU 594 Ca 0.42 -0.27 0.03 0.00 0.09 0.00 0.00 57.88 58.14 3kur h LEU 594 Cb 0.28 -0.22 -0.05 0.00 0.09 0.00 0.00 40.66 40.76 3kur h LEU 594 CO -0.17 0.90 0.61 -0.74 0.09 0.00 0.00 178.44 179.13 3kur h HIS 595 N 0.74 1.15 -0.60 1.13 2.76 -0.87 -2.39 115.15 117.06 3kur h HIS 595 Ca 0.15 0.03 -0.02 0.00 -2.20 0.00 0.00 60.37 58.33 3kur h HIS 595 Cb 0.43 -0.38 -0.03 0.00 1.55 0.00 0.00 27.41 28.98 3kur h HIS 595 CO 0.03 0.69 0.29 0.52 -1.30 0.00 0.00 177.93 178.15 3kur h MET 596 N 1.20 0.87 0.00 5.26 2.86 -0.47 0.40 114.93 125.05 3kur h MET 596 Ca 0.36 -0.13 0.00 0.00 -2.06 0.00 0.00 59.70 57.87 3kur h MET 596 Cb -0.05 -0.15 0.00 0.00 0.06 0.00 0.00 31.60 31.46 3kur h MET 596 CO -0.10 0.70 0.00 -0.07 1.06 0.00 0.00 176.91 178.50 3kur h LEU 597 N 0.82 0.00 0.00 1.22 3.38 -0.69 -3.02 115.31 117.02 3kur h LEU 597 Ca 0.21 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.16 3kur h LEU 597 Cb 0.12 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.87 3kur h LEU 597 CO -0.03 0.00 -1.48 1.21 0.09 0.00 0.00 178.44 178.23 3kur n GLU 598 N -2.80 0.45 -4.02 1.13 0.00 -0.57 -4.81 120.64 110.02 3kur n GLU 598 Ca -0.02 -0.09 -0.31 0.00 0.00 0.00 0.00 57.16 56.74 3kur n GLU 598 Cb 0.07 -1.24 -0.15 0.00 0.00 0.00 0.00 31.44 30.12 3kur n GLU 598 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.13 175.59 3kur s SER 599 N -3.25 4.72 0.36 4.31 1.04 0.13 -4.99 113.70 116.03 3kur s SER 599 Ca -0.04 -2.02 0.18 0.00 0.48 0.00 0.00 55.95 54.56 3kur s SER 599 Cb 0.06 -1.62 1.21 0.00 0.10 0.00 0.00 66.02 65.77 3kur s SER 599 CO 0.42 -0.35 1.64 -0.65 0.98 0.00 0.00 173.24 175.28 3kur h PRO 600 N 7.65 0.19 -0.28 4.02 0.11 -1.88 0.81 132.00 142.62 3kur h PRO 600 Ca -0.07 -0.01 -0.09 0.00 0.11 0.00 0.00 66.00 65.94 3kur h PRO 600 Cb 1.02 -0.04 -0.01 0.00 0.11 0.00 0.00 31.00 32.08 3kur h PRO 600 CO 0.51 0.13 -0.16 0.93 -0.21 0.00 0.00 178.00 179.20 3kur h GLU 601 N 0.20 0.61 -0.91 1.05 4.39 -1.94 -1.83 114.58 116.15 3kur h GLU 601 Ca 0.78 -0.27 0.15 0.00 0.34 0.00 0.00 59.36 60.35 3kur h GLU 601 Cb 1.96 -0.01 -0.09 0.00 -0.10 0.00 0.00 28.75 30.50 3kur h GLU 601 CO -0.63 0.85 0.52 0.77 -1.16 0.00 0.00 179.01 179.37 3kur h SER 602 N 0.35 0.68 -0.57 1.42 0.02 -1.21 -1.10 113.55 113.14 3kur h SER 602 Ca 0.06 0.08 -0.10 0.00 -0.84 0.00 0.00 61.79 60.99 3kur h SER 602 Cb 0.68 -0.04 -0.02 0.00 0.14 0.00 0.00 62.40 63.16 3kur h SER 602 CO 0.05 0.31 -0.02 0.25 -1.14 0.00 0.00 176.83 176.28 3kur h LEU 603 N 0.75 1.02 -0.06 5.07 5.85 -0.80 -2.31 115.31 124.82 3kur h LEU 603 Ca 0.49 -0.29 -0.00 0.00 0.84 0.00 0.00 57.88 58.91 3kur h LEU 603 Cb 0.64 -0.27 -0.00 0.00 0.37 0.00 0.00 40.66 41.40 3kur h LEU 603 CO -0.33 1.08 0.02 -0.09 -0.34 0.00 0.00 178.44 178.78 3kur h ARG 604 N 0.95 0.09 -0.36 1.25 9.65 -0.88 0.22 114.38 125.30 3kur h ARG 604 Ca 0.17 -0.02 -0.02 0.00 -1.10 0.00 0.00 59.98 59.00 3kur h ARG 604 Cb 0.57 -0.02 -0.02 0.00 -1.39 0.00 0.00 29.97 29.12 3kur h ARG 604 CO 0.03 0.23 0.13 0.66 2.80 0.00 0.00 179.97 183.82 3kur h SER 605 N -0.06 0.52 -1.01 -3.80 4.64 -1.11 0.27 113.55 113.00 3kur h SER 605 Ca 0.02 -0.18 0.07 0.00 -0.47 0.00 0.00 61.79 61.22 3kur h SER 605 Cb 0.17 -0.13 -0.07 0.00 -0.31 0.00 0.00 62.40 62.06 3kur h SER 605 CO -0.00 0.56 0.65 0.11 -0.87 0.00 0.00 176.83 177.28 3kur h LYS 606 N 0.44 1.14 0.03 4.77 6.56 -1.22 -0.39 116.57 127.91 3kur h LYS 606 Ca 0.12 -0.07 -0.00 0.00 -1.06 0.00 0.00 60.65 59.64 3kur h LYS 606 Cb 0.22 -0.26 0.00 0.00 -0.57 0.00 0.00 32.23 31.62 3kur h LYS 606 CO -0.01 0.76 -0.02 0.28 -2.06 0.00 0.00 179.45 178.40 3kur h VAL 607 N 1.18 1.19 -0.88 0.50 2.07 0.31 -0.27 116.25 120.36 3kur h VAL 607 Ca 0.44 -0.72 0.13 0.00 0.82 0.00 0.00 66.70 67.36 3kur h VAL 607 Cb 0.17 1.68 -0.07 0.00 -1.52 0.00 0.00 31.29 31.55 3kur h VAL 607 CO -0.18 0.18 0.57 0.44 0.02 0.00 0.00 177.57 178.61 3kur h ASP 608 N -0.36 0.68 1.74 0.57 3.32 0.06 0.37 116.42 122.80 3kur h ASP 608 Ca -0.00 0.04 0.00 0.00 0.02 0.00 0.00 57.03 57.08 3kur h ASP 608 Cb 0.34 -0.10 0.00 0.00 0.22 0.00 0.00 39.33 39.79 3kur h ASP 608 CO 0.01 0.36 -0.15 1.05 -1.72 0.00 0.00 179.24 178.78 3kur h GLU 609 N 0.72 0.00 -0.09 3.56 4.11 -0.84 -2.43 114.58 119.61 3kur h GLU 609 Ca 0.43 0.00 -0.14 0.00 0.07 0.00 0.00 59.36 59.73 3kur h GLU 609 Cb 0.65 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.89 3kur h GLU 609 CO -0.20 0.00 -0.55 0.00 0.07 0.00 0.00 179.01 178.34 3kur h ALA 610 N 2.10 0.91 -0.13 1.06 0.00 0.15 -3.06 119.26 120.29 3kur h ALA 610 Ca 0.00 -0.51 -0.22 0.00 0.00 0.00 0.00 54.91 54.19 3kur h ALA 610 Cb 0.95 -0.09 0.01 0.00 0.00 0.00 0.00 17.79 18.66 3kur h ALA 610 CO 0.00 0.69 -0.78 0.28 0.00 0.00 0.00 179.25 179.44 3kur h VAL 611 N 0.20 1.30 -0.90 0.00 2.07 -0.81 -2.21 116.25 115.91 3kur h VAL 611 Ca 0.00 -2.02 0.08 0.00 0.82 0.00 0.00 66.70 65.58 3kur h VAL 611 Cb 1.03 2.02 -0.06 0.00 -1.52 0.00 0.00 31.29 32.76 3kur h VAL 611 CO 0.09 0.63 0.58 0.00 0.02 0.00 0.00 177.57 178.89 3kur h ALA 612 N 0.64 1.56 -0.66 1.67 0.00 -1.45 -1.35 119.26 119.67 3kur h ALA 612 Ca -0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.83 3kur h ALA 612 Cb 1.40 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 18.91 3kur h ALA 612 CO 0.15 0.29 0.36 0.28 0.00 0.00 0.00 179.25 180.34 3kur h VAL 613 N 0.97 1.20 -0.03 0.00 2.07 -1.33 -3.08 116.25 116.06 3kur h VAL 613 Ca 0.40 -0.51 -0.08 0.00 0.82 0.00 0.00 66.70 67.33 3kur h VAL 613 Cb 0.28 0.34 -0.01 0.00 -1.52 0.00 0.00 31.29 30.38 3kur h VAL 613 CO -0.16 0.22 -0.36 -0.07 0.02 0.00 0.00 177.57 177.23 3kur h LEU 614 N 0.90 0.06 -9.56 2.57 3.38 -0.69 -3.45 115.31 108.52 3kur h LEU 614 Ca 0.23 -0.02 -0.53 0.00 0.09 0.00 0.00 57.88 57.65 3kur h LEU 614 Cb 0.03 -0.02 0.00 0.00 0.09 0.00 0.00 40.66 40.77 3kur h LEU 614 CO -0.04 0.42 0.51 -1.58 0.09 0.00 0.00 178.44 177.84 3kur s GLN 615 N -4.23 4.52 0.00 1.13 2.00 -0.74 -5.11 119.66 117.23 3kur s GLN 615 Ca -0.03 1.72 0.00 0.00 -2.00 0.00 0.00 55.36 55.05 3kur s GLN 615 Cb 0.14 -3.32 0.00 0.00 0.80 0.00 0.00 33.01 30.63 3kur s GLN 615 CO 0.73 -0.09 0.00 0.00 -0.50 0.00 0.00 175.29 175.44