#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 1.36 0.31 1.53 2.96 -1.26 -5.11 118.68 118.47 3kur s LEU 545 Ca 0.00 -0.29 0.10 0.00 -0.22 0.00 0.00 54.13 53.72 3kur s LEU 545 Cb 0.00 -0.81 -0.05 0.00 0.50 0.00 0.00 46.19 45.83 3kur s LEU 545 CO 0.00 -0.06 -0.03 0.42 -1.32 0.00 0.00 176.35 175.36 3kur s THR 546 N 1.26 2.82 0.21 3.68 -4.23 -1.26 -5.00 115.64 113.12 3kur s THR 546 Ca -0.03 -2.04 -0.11 0.00 -1.18 0.00 0.00 61.69 58.32 3kur s THR 546 Cb -0.14 -2.71 0.17 0.00 1.34 0.00 0.00 72.50 71.16 3kur s THR 546 CO -0.03 -0.29 1.68 0.00 -0.54 0.00 0.00 174.62 175.44 3kur h ALA 547 N 1.92 0.62 -0.50 3.99 0.00 -1.99 0.06 119.26 123.37 3kur h ALA 547 Ca -0.43 0.16 0.03 0.00 0.00 0.00 0.00 54.91 54.68 3kur h ALA 547 Cb 1.25 0.25 -0.04 0.00 0.00 0.00 0.00 17.79 19.26 3kur h ALA 547 CO 0.64 -0.36 0.27 0.77 0.00 0.00 0.00 179.25 180.57 3kur h SER 548 N 0.17 0.42 -0.56 0.00 0.02 -1.98 0.13 113.55 111.74 3kur h SER 548 Ca 0.31 0.02 -0.03 0.00 -0.84 0.00 0.00 61.79 61.24 3kur h SER 548 Cb 0.48 -0.07 -0.02 0.00 0.14 0.00 0.00 62.40 62.92 3kur h SER 548 CO -0.45 0.29 0.23 0.24 -1.14 0.00 0.00 176.83 176.00 3kur h MET 549 N 0.54 0.84 0.47 3.45 2.07 -1.70 0.97 114.93 121.57 3kur h MET 549 Ca 0.21 -0.15 -0.02 0.00 -2.07 0.00 0.00 59.70 57.67 3kur h MET 549 Cb 0.08 -0.14 0.00 0.00 -1.87 0.00 0.00 31.60 29.68 3kur h MET 549 CO -0.13 0.72 -0.23 1.25 1.07 0.00 0.00 176.91 179.59 3kur h LEU 550 N 0.77 -0.55 -1.51 1.22 7.12 -0.64 -2.42 115.31 119.31 3kur h LEU 550 Ca 0.19 0.02 0.15 0.00 0.13 0.00 0.00 57.88 58.37 3kur h LEU 550 Cb 0.19 0.14 -0.06 0.00 -0.53 0.00 0.00 40.66 40.40 3kur h LEU 550 CO -0.02 -0.39 0.53 0.00 -0.13 0.00 0.00 178.44 178.43 3kur h ALA 551 N -0.10 2.05 0.00 1.25 0.00 -0.54 -1.00 119.26 120.92 3kur h ALA 551 Ca -0.06 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.84 3kur h ALA 551 Cb 0.49 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.21 3kur h ALA 551 CO 0.10 -0.27 -0.04 0.66 0.00 0.00 0.00 179.25 179.71 3kur h SER 552 N 0.48 0.00 -3.45 0.00 4.64 -0.29 -3.43 113.55 111.50 3kur h SER 552 Ca 0.39 0.00 -0.54 0.00 -0.47 0.00 0.00 61.79 61.18 3kur h SER 552 Cb 0.84 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.89 3kur h SER 552 CO -0.14 0.04 -0.08 0.00 -0.87 0.00 0.00 176.83 175.77 3kur s ALA 553 N -4.07 3.54 0.24 5.18 0.00 -0.38 -5.03 121.76 121.24 3kur s ALA 553 Ca -0.03 -0.21 -0.31 0.00 0.00 0.00 0.00 51.96 51.41 3kur s ALA 553 Cb 0.12 -2.49 -0.13 0.00 0.00 0.00 0.00 23.12 20.62 3kur s ALA 553 CO 0.51 0.48 1.45 -2.30 0.00 0.00 0.00 175.76 175.89 3kur n PRO 554 N 0.00 2.15 0.04 0.00 -0.02 -1.26 -4.82 135.00 131.10 3kur n PRO 554 Ca -0.00 0.77 0.21 0.00 -2.02 0.00 0.00 63.50 62.46 3kur n PRO 554 Cb 0.52 -2.45 0.73 0.00 -0.02 0.00 0.00 33.50 32.29 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 4.45 0.00 0.00 0.52 0.11 -1.92 0.58 132.00 135.73 3kur h PRO 555 Ca -0.45 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.66 3kur h PRO 555 Cb 1.27 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.38 3kur h PRO 555 CO 0.77 0.00 0.00 0.00 -0.21 0.00 0.00 178.00 178.56 3kur n GLN 556 N -3.91 0.01 0.00 1.05 0.00 -1.26 -2.65 117.38 110.61 3kur n GLN 556 Ca 0.09 0.20 0.11 0.00 0.00 0.00 0.00 57.00 57.39 3kur n GLN 556 Cb 0.65 -1.51 -0.11 0.00 0.00 0.00 0.00 30.24 29.27 3kur n GLN 556 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.06 177.45 3kur n GLU 557 N -1.53 0.25 0.17 2.61 1.02 0.20 -4.76 120.64 118.60 3kur n GLU 557 Ca 0.04 -0.06 -0.14 0.00 -0.02 0.00 0.00 57.16 56.98 3kur n GLU 557 Cb 0.21 -1.52 -0.08 0.00 -0.02 0.00 0.00 31.44 30.04 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 -0.37 -0.99 3.49 4.20 -1.49 -0.48 115.11 119.47 3kur h GLN 558 Ca 0.00 0.03 0.05 0.00 0.06 0.00 0.00 58.65 58.78 3kur h GLN 558 Cb 0.69 0.08 -0.06 0.00 0.30 0.00 0.00 27.48 28.49 3kur h GLN 558 CO 0.00 -0.17 0.64 0.87 -0.67 0.00 0.00 178.83 179.51 3kur h LYS 559 N -0.51 1.18 -0.47 1.46 1.79 -1.86 -1.69 116.57 116.47 3kur h LYS 559 Ca -0.04 -0.07 0.02 0.00 -2.18 0.00 0.00 60.65 58.38 3kur h LYS 559 Cb 0.38 -0.27 -0.03 0.00 -1.58 0.00 0.00 32.23 30.73 3kur h LYS 559 CO 0.06 0.78 0.27 0.37 -1.08 0.00 0.00 179.45 179.86 3kur h GLN 560 N 1.22 0.53 -0.98 3.15 4.15 -1.71 0.88 115.11 122.35 3kur h GLN 560 Ca 0.40 -0.03 0.14 0.00 0.77 0.00 0.00 58.65 59.93 3kur h GLN 560 Cb 0.06 -0.12 -0.09 0.00 0.21 0.00 0.00 27.48 27.54 3kur h GLN 560 CO -0.14 0.35 0.62 0.52 -1.93 0.00 0.00 178.83 178.25 3kur h MET 561 N 0.55 0.85 0.08 1.69 2.86 -0.38 0.17 114.93 120.76 3kur h MET 561 Ca 0.19 -0.05 -0.24 0.00 -2.06 0.00 0.00 59.70 57.54 3kur h MET 561 Cb 0.03 -0.19 0.02 0.00 0.06 0.00 0.00 31.60 31.52 3kur h MET 561 CO -0.09 0.57 -0.98 -0.07 1.06 0.00 0.00 176.91 177.39 3kur h LEU 562 N 0.88 0.72 -0.63 1.22 3.38 -0.67 -3.15 115.31 117.06 3kur h LEU 562 Ca 0.50 -0.82 0.04 0.00 0.09 0.00 0.00 57.88 57.70 3kur h LEU 562 Cb 0.63 -0.22 -0.05 0.00 0.09 0.00 0.00 40.66 41.11 3kur h LEU 562 CO -0.27 1.46 0.36 1.23 0.09 0.00 0.00 178.44 181.31 3kur h GLY 563 N 0.06 0.90 1.88 0.83 0.00 -0.40 0.11 103.07 106.46 3kur h GLY 563 Ca -0.15 -0.26 -0.04 0.00 0.00 0.00 0.00 47.33 46.88 3kur h GLY 563 CO 0.19 0.18 -0.14 0.83 0.00 0.00 0.00 176.54 177.60 3kur h GLU 564 N 0.68 0.15 0.00 4.80 5.08 -0.73 -1.15 114.58 123.41 3kur h GLU 564 Ca 0.27 -0.03 -0.21 0.00 -1.00 0.00 0.00 59.36 58.39 3kur h GLU 564 Cb 0.12 -0.02 -0.03 0.00 0.50 0.00 0.00 28.75 29.31 3kur h GLU 564 CO -0.15 0.30 -1.16 0.00 -1.00 0.00 0.00 179.01 176.99 3kur h ARG 565 N 0.14 0.00 0.24 2.33 2.47 -1.37 -3.39 114.38 114.80 3kur h ARG 565 Ca 0.03 0.00 -0.31 0.00 -1.26 0.00 0.00 59.98 58.44 3kur h ARG 565 Cb 0.34 0.00 0.04 0.00 -1.65 0.00 0.00 29.97 28.70 3kur h ARG 565 CO 0.02 0.65 -1.38 -0.07 0.56 0.00 0.00 179.97 179.76 3kur h LEU 566 N 0.00 0.79 -0.16 3.04 3.38 -0.49 -3.37 115.31 118.50 3kur h LEU 566 Ca -0.11 -0.93 0.05 0.00 0.09 0.00 0.00 57.88 56.99 3kur h LEU 566 Cb 1.73 -0.26 -0.06 0.00 0.09 0.00 0.00 40.66 42.17 3kur h LEU 566 CO 0.09 1.67 -0.24 0.15 0.09 0.00 0.00 178.44 180.20 3kur h PHE 567 N 0.06 -0.63 -0.78 1.13 3.57 -1.41 -1.04 116.94 117.85 3kur h PHE 567 Ca -0.24 0.03 0.09 0.00 3.53 0.00 0.00 57.97 61.38 3kur h PHE 567 Cb 2.09 0.30 -0.07 0.00 2.79 0.00 0.00 35.95 41.06 3kur h PHE 567 CO 0.14 -0.32 0.43 -1.35 -2.23 0.00 0.00 178.31 174.99 3kur h PRO 568 N -0.28 0.73 -0.46 6.41 0.11 -1.77 0.33 132.00 137.07 3kur h PRO 568 Ca 0.11 -0.04 -0.02 0.00 0.11 0.00 0.00 66.00 66.16 3kur h PRO 568 Cb 0.45 -0.16 -0.02 0.00 0.11 0.00 0.00 31.00 31.37 3kur h PRO 568 CO -0.32 0.48 0.22 -0.07 -0.21 0.00 0.00 178.00 178.10 3kur h LEU 569 N 0.75 0.61 -0.51 2.35 3.38 -1.58 -1.32 115.31 118.99 3kur h LEU 569 Ca 0.37 -0.13 -0.10 0.00 0.09 0.00 0.00 57.88 58.10 3kur h LEU 569 Cb 0.32 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 40.89 3kur h LEU 569 CO -0.23 0.57 -0.09 0.40 0.09 0.00 0.00 178.44 179.18 3kur h ILE 570 N 0.61 1.27 -0.75 1.22 2.04 -0.30 -0.92 117.51 120.68 3kur h ILE 570 Ca 0.16 -1.22 -0.05 0.00 1.00 0.00 0.00 64.86 64.75 3kur h ILE 570 Cb 0.13 1.02 -0.03 0.00 -0.74 0.00 0.00 36.82 37.20 3kur h ILE 570 CO -0.02 0.43 0.26 -0.61 0.00 0.00 0.00 178.15 178.21 3kur h GLN 571 N 0.81 1.14 0.00 2.37 4.15 -0.24 0.40 115.11 123.74 3kur h GLN 571 Ca 0.13 -0.23 -0.06 0.00 0.77 0.00 0.00 58.65 59.27 3kur h GLN 571 Cb 0.64 -0.17 -0.01 0.00 0.21 0.00 0.00 27.48 28.15 3kur h GLN 571 CO 0.04 0.95 -0.26 0.00 -1.93 0.00 0.00 178.83 177.64 3kur h ALA 572 N 1.13 1.49 0.05 3.38 0.00 -0.90 -2.31 119.26 122.11 3kur h ALA 572 Ca 0.24 -0.24 -0.29 0.00 0.00 0.00 0.00 54.91 54.62 3kur h ALA 572 Cb 0.27 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 17.99 3kur h ALA 572 CO -0.01 0.33 -1.60 0.52 0.00 0.00 0.00 179.25 178.48 3kur h MET 573 N 0.00 0.10 -1.11 0.00 2.86 0.03 -3.43 114.93 113.38 3kur h MET 573 Ca -0.00 -0.18 -0.14 0.00 -2.06 0.00 0.00 59.70 57.32 3kur h MET 573 Cb 0.49 0.07 -0.19 0.00 0.06 0.00 0.00 31.60 32.02 3kur h MET 573 CO 0.03 0.83 -0.50 -1.58 1.06 0.00 0.00 176.91 176.75 3kur s HIS 574 N -2.61 -1.49 0.53 -0.22 5.65 0.13 -5.03 115.29 112.25 3kur s HIS 574 Ca -0.07 -0.27 0.27 0.00 0.25 0.00 0.00 55.06 55.23 3kur s HIS 574 Cb 0.08 0.23 1.62 0.00 -1.18 0.00 0.00 32.58 33.33 3kur s HIS 574 CO 0.82 -1.20 2.18 -1.35 -0.65 0.00 0.00 174.74 174.55 3kur h PRO 575 N 6.07 0.00 0.65 2.88 0.11 -1.59 -3.33 132.00 136.79 3kur h PRO 575 Ca 0.06 0.00 -0.03 0.00 0.11 0.00 0.00 66.00 66.14 3kur h PRO 575 Cb 1.13 0.00 0.01 0.00 0.11 0.00 0.00 31.00 32.25 3kur h PRO 575 CO 0.08 0.04 -0.32 1.15 -0.21 0.00 0.00 178.00 178.74 3kur h THR 576 N 0.00 0.35 -1.08 -1.15 2.02 -1.92 -3.24 112.91 107.88 3kur h THR 576 Ca -0.00 0.00 -0.48 0.00 0.77 0.00 0.00 66.41 66.70 3kur h THR 576 Cb 0.10 0.35 -0.41 0.00 -1.74 0.00 0.00 68.15 66.45 3kur h THR 576 CO 0.01 0.00 -0.91 0.18 0.37 0.00 0.00 175.52 175.16 3kur n LEU 577 N -5.47 3.56 0.17 2.58 4.77 -1.26 -4.89 117.00 116.46 3kur n LEU 577 Ca -0.13 -4.47 0.02 0.00 -0.03 0.00 0.00 56.01 51.40 3kur n LEU 577 Cb 0.36 -0.10 0.29 0.00 -2.33 0.00 0.00 43.42 41.64 3kur n LEU 577 CO 0.38 1.89 0.63 0.00 -1.33 0.00 0.00 177.39 178.95 3kur h ALA 578 N 2.60 1.12 0.04 -1.18 0.00 -1.66 -1.36 119.26 118.81 3kur h ALA 578 Ca 0.16 -0.43 -0.00 0.00 0.00 0.00 0.00 54.91 54.64 3kur h ALA 578 Cb 1.16 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.88 3kur h ALA 578 CO 0.66 0.59 -0.02 0.78 0.00 0.00 0.00 179.25 181.25 3kur h GLY 579 N 1.64 -0.06 1.46 0.00 0.00 -1.90 -2.10 103.07 102.11 3kur h GLY 579 Ca -0.00 0.02 -0.14 0.00 0.00 0.00 0.00 47.33 47.21 3kur h GLY 579 CO 0.06 -0.02 -0.42 0.50 0.00 0.00 0.00 176.54 176.66 3kur h LYS 580 N -0.05 0.59 -0.51 4.80 1.57 -1.86 -2.52 116.57 118.58 3kur h LYS 580 Ca -0.01 -0.31 -0.09 0.00 -1.87 0.00 0.00 60.65 58.37 3kur h LYS 580 Cb 0.04 0.01 -0.02 0.00 0.08 0.00 0.00 32.23 32.35 3kur h LYS 580 CO 0.01 0.90 -0.04 0.82 -0.57 0.00 0.00 179.45 180.58 3kur h ILE 581 N 0.48 1.27 -0.19 1.86 2.04 -1.11 -0.66 117.51 121.20 3kur h ILE 581 Ca 0.04 -1.15 0.01 0.00 1.00 0.00 0.00 64.86 64.76 3kur h ILE 581 Cb 0.94 0.98 -0.02 0.00 -0.74 0.00 0.00 36.82 37.98 3kur h ILE 581 CO 0.08 0.40 0.08 0.74 0.00 0.00 0.00 178.15 179.46 3kur h THR 582 N 0.79 0.98 -0.55 -0.27 2.02 -1.31 0.11 112.91 114.68 3kur h THR 582 Ca 0.14 -0.06 0.06 0.00 0.77 0.00 0.00 66.41 67.32 3kur h THR 582 Cb 0.58 0.78 -0.06 0.00 -1.74 0.00 0.00 68.15 67.71 3kur h THR 582 CO 0.03 0.03 0.25 1.23 0.37 0.00 0.00 175.52 177.44 3kur h GLY 583 N 0.18 0.78 0.85 2.16 0.00 -1.00 0.87 103.07 106.92 3kur h GLY 583 Ca 0.08 -0.16 -0.01 0.00 0.00 0.00 0.00 47.33 47.25 3kur h GLY 583 CO -0.06 0.06 -0.22 -0.33 0.00 0.00 0.00 176.54 175.98 3kur h MET 584 N 0.47 -0.52 -0.76 4.80 2.07 -0.77 -3.05 114.93 117.17 3kur h MET 584 Ca 0.26 0.04 0.06 0.00 -2.07 0.00 0.00 59.70 57.98 3kur h MET 584 Cb 0.23 0.12 -0.05 0.00 -1.87 0.00 0.00 31.60 30.03 3kur h MET 584 CO -0.22 -0.34 0.50 -0.07 1.07 0.00 0.00 176.91 177.85 3kur h LEU 585 N -0.54 0.73 -1.09 1.22 4.07 -0.07 -2.10 115.31 117.53 3kur h LEU 585 Ca -0.03 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.93 3kur h LEU 585 Cb 0.46 -0.15 0.00 0.00 1.08 0.00 0.00 40.66 42.04 3kur h LEU 585 CO 0.01 0.47 0.00 0.18 -1.08 0.00 0.00 178.44 178.03 3kur n LEU 586 N -4.48 0.47 0.16 1.67 4.77 0.23 -0.77 117.00 119.06 3kur n LEU 586 Ca 0.11 0.70 0.13 0.00 -0.03 0.00 0.00 56.01 56.93 3kur n LEU 586 Cb 0.21 -0.74 0.49 0.00 -2.33 0.00 0.00 43.42 41.04 3kur n LEU 586 CO 0.34 -0.82 0.89 -0.08 -1.33 0.00 0.00 177.39 176.38 3kur h GLU 587 N 0.00 0.00 -7.16 3.23 4.57 -1.45 -3.45 114.58 110.32 3kur h GLU 587 Ca 0.00 0.00 -0.49 0.00 -1.18 0.00 0.00 59.36 57.69 3kur h GLU 587 Cb 0.05 0.00 0.07 0.00 -0.16 0.00 0.00 28.75 28.71 3kur h GLU 587 CO 0.00 0.00 0.39 0.42 -1.18 0.00 0.00 179.01 178.64 3kur s ILE 588 N -3.33 3.57 0.49 2.32 1.01 0.05 -5.00 121.20 120.31 3kur s ILE 588 Ca 0.05 0.81 -0.23 0.00 0.00 0.00 0.00 60.65 61.29 3kur s ILE 588 Cb 0.10 -3.31 -0.08 0.00 0.01 0.00 0.00 42.46 39.17 3kur s ILE 588 CO 0.48 -0.37 1.10 0.47 0.00 0.00 0.00 174.94 176.63 3kur n ASP 589 N -1.83 1.62 0.01 3.58 8.00 -1.26 -4.83 116.55 121.84 3kur n ASP 589 Ca 0.10 0.98 -0.10 0.00 0.71 0.00 0.00 54.79 56.47 3kur n ASP 589 Cb 0.52 -1.43 -0.05 0.00 -0.02 0.00 0.00 41.12 40.14 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 1.37 -0.11 -0.99 -2.24 2.35 -1.94 -2.28 115.58 111.74 3kur h ASN 590 Ca -0.47 0.03 0.11 0.00 -0.55 0.00 0.00 56.30 55.42 3kur h ASN 590 Cb 1.33 0.07 -0.08 0.00 0.05 0.00 0.00 38.32 39.68 3kur h ASN 590 CO 0.56 -0.05 0.62 0.77 -1.65 0.00 0.00 177.43 177.69 3kur h SER 591 N -0.02 0.93 0.15 5.81 4.64 -1.99 0.19 113.55 123.25 3kur h SER 591 Ca 0.04 0.04 -0.09 0.00 -0.47 0.00 0.00 61.79 61.32 3kur h SER 591 Cb 0.09 -0.15 -0.01 0.00 -0.31 0.00 0.00 62.40 62.02 3kur h SER 591 CO -0.10 0.52 -0.30 -0.08 -0.87 0.00 0.00 176.83 176.00 3kur h GLU 592 N 1.02 0.25 -0.30 4.77 4.57 -1.87 -1.86 114.58 121.15 3kur h GLU 592 Ca 0.48 -0.09 -0.18 0.00 -1.18 0.00 0.00 59.36 58.39 3kur h GLU 592 Cb 0.42 -0.02 -0.00 0.00 -0.16 0.00 0.00 28.75 28.99 3kur h GLU 592 CO -0.25 0.54 -0.51 1.25 -1.18 0.00 0.00 179.01 178.85 3kur h LEU 593 N 0.22 0.95 -0.93 1.64 5.85 -0.43 0.43 115.31 123.04 3kur h LEU 593 Ca 0.03 -0.49 -0.03 0.00 0.84 0.00 0.00 57.88 58.23 3kur h LEU 593 Cb 0.66 -0.27 -0.04 0.00 0.37 0.00 0.00 40.66 41.38 3kur h LEU 593 CO 0.05 1.28 0.42 -0.07 -0.34 0.00 0.00 178.44 179.78 3kur h LEU 594 N 0.67 1.07 0.06 2.25 3.38 -0.54 -0.81 115.31 121.39 3kur h LEU 594 Ca 0.02 -0.11 0.01 0.00 0.09 0.00 0.00 57.88 57.89 3kur h LEU 594 Cb 1.11 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 41.58 3kur h LEU 594 CO 0.11 0.89 -0.10 -0.74 0.09 0.00 0.00 178.44 178.70 3kur h HIS 595 N 1.18 -0.24 -0.73 1.13 2.76 -0.78 -2.69 115.15 115.78 3kur h HIS 595 Ca 0.29 0.00 0.09 0.00 -2.20 0.00 0.00 60.37 58.56 3kur h HIS 595 Cb 0.08 0.10 -0.05 0.00 1.55 0.00 0.00 27.41 29.10 3kur h HIS 595 CO 0.01 -0.15 0.48 0.52 -1.30 0.00 0.00 177.93 177.50 3kur h MET 596 N -0.19 0.63 -0.31 5.26 2.86 0.56 -1.92 114.93 121.82 3kur h MET 596 Ca 0.02 -0.04 -0.02 0.00 -2.06 0.00 0.00 59.70 57.60 3kur h MET 596 Cb 0.21 -0.14 -0.02 0.00 0.06 0.00 0.00 31.60 31.71 3kur h MET 596 CO -0.06 0.42 0.12 -0.07 1.06 0.00 0.00 176.91 178.38 3kur h LEU 597 N 0.65 0.38 -2.45 1.22 3.38 -0.83 -2.90 115.31 114.76 3kur h LEU 597 Ca 0.34 -0.03 0.00 0.00 0.09 0.00 0.00 57.88 58.27 3kur h LEU 597 Cb 0.45 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 41.10 3kur h LEU 597 CO -0.12 0.36 0.00 -1.84 0.09 0.00 0.00 178.44 176.93 3kur n GLU 598 N -4.41 2.29 -3.87 1.13 0.00 -0.78 -4.75 120.64 110.25 3kur n GLU 598 Ca 0.01 -1.99 -0.29 0.00 0.00 0.00 0.00 57.16 54.89 3kur n GLU 598 Cb 0.13 -1.34 -0.13 0.00 0.00 0.00 0.00 31.44 30.10 3kur n GLU 598 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.13 177.58 3kur s SER 599 N -1.08 4.19 0.40 -1.84 0.15 -0.85 -5.01 113.70 109.65 3kur s SER 599 Ca 0.27 -3.09 0.15 0.00 0.70 0.00 0.00 55.95 53.98 3kur s SER 599 Cb 0.15 -1.47 1.00 0.00 -1.71 0.00 0.00 66.02 63.99 3kur s SER 599 CO 0.21 -0.21 1.85 -0.65 1.20 0.00 0.00 173.24 175.64 3kur h PRO 600 N 6.31 0.48 -0.12 5.44 0.11 -1.86 -1.99 132.00 140.38 3kur h PRO 600 Ca -0.01 -0.03 -0.17 0.00 0.11 0.00 0.00 66.00 65.90 3kur h PRO 600 Cb 0.87 -0.11 -0.01 0.00 0.11 0.00 0.00 31.00 31.87 3kur h PRO 600 CO 0.64 0.32 -0.65 1.05 -0.21 0.00 0.00 178.00 179.15 3kur h GLU 601 N 0.49 0.45 -0.72 1.05 4.11 -1.95 -1.46 114.58 116.55 3kur h GLU 601 Ca 0.47 -0.33 0.05 0.00 0.07 0.00 0.00 59.36 59.62 3kur h GLU 601 Cb 1.05 0.06 -0.05 0.00 0.50 0.00 0.00 28.75 30.31 3kur h GLU 601 CO -0.20 0.95 0.43 0.77 0.07 0.00 0.00 179.01 181.03 3kur h SER 602 N 0.33 0.68 0.03 3.06 0.02 -1.72 -1.75 113.55 114.19 3kur h SER 602 Ca -0.01 0.02 -0.00 0.00 -0.84 0.00 0.00 61.79 60.95 3kur h SER 602 Cb 1.20 -0.13 0.00 0.00 0.14 0.00 0.00 62.40 63.62 3kur h SER 602 CO 0.11 0.45 -0.01 0.25 -1.14 0.00 0.00 176.83 176.49 3kur h LEU 603 N 0.81 -0.03 -0.02 5.07 5.85 -1.08 -1.30 115.31 124.62 3kur h LEU 603 Ca 0.31 -0.20 0.02 0.00 0.84 0.00 0.00 57.88 58.85 3kur h LEU 603 Cb 0.12 0.01 -0.05 0.00 0.37 0.00 0.00 40.66 41.11 3kur h LEU 603 CO -0.15 0.18 -0.44 -0.09 -0.34 0.00 0.00 178.44 177.60 3kur h ARG 604 N -0.24 -0.51 -0.86 1.25 9.65 -1.19 0.26 114.38 122.73 3kur h ARG 604 Ca -0.00 0.04 0.22 0.00 -1.10 0.00 0.00 59.98 59.13 3kur h ARG 604 Cb 0.22 0.12 -0.15 0.00 -1.39 0.00 0.00 29.97 28.77 3kur h ARG 604 CO 0.01 -0.34 0.08 1.03 2.80 0.00 0.00 179.97 183.54 3kur h SER 605 N -0.53 -0.29 0.01 -3.80 0.87 -1.27 0.34 113.55 108.87 3kur h SER 605 Ca 0.01 0.22 -0.08 0.00 -1.23 0.00 0.00 61.79 60.72 3kur h SER 605 Cb 0.58 0.37 -0.01 0.00 -0.44 0.00 0.00 62.40 62.89 3kur h SER 605 CO -0.30 -0.23 -0.21 0.11 -0.53 0.00 0.00 176.83 175.67 3kur h LYS 606 N 0.10 0.36 -0.50 2.24 6.56 -0.34 -2.24 116.57 122.75 3kur h LYS 606 Ca 0.51 -0.12 -0.01 0.00 -1.06 0.00 0.00 60.65 59.98 3kur h LYS 606 Cb 0.99 -0.03 -0.02 0.00 -0.57 0.00 0.00 32.23 32.60 3kur h LYS 606 CO -0.75 0.56 0.28 0.28 -2.06 0.00 0.00 179.45 177.76 3kur h VAL 607 N 0.33 1.17 -0.46 0.50 2.07 0.17 -0.92 116.25 119.10 3kur h VAL 607 Ca 0.05 -0.43 -0.11 0.00 0.82 0.00 0.00 66.70 67.03 3kur h VAL 607 Cb 0.56 0.54 -0.01 0.00 -1.52 0.00 0.00 31.29 30.86 3kur h VAL 607 CO 0.04 0.18 -0.15 0.44 0.02 0.00 0.00 177.57 178.10 3kur h ASP 608 N 0.67 0.93 -0.99 0.57 3.32 -0.82 0.58 116.42 120.68 3kur h ASP 608 Ca 0.18 -0.38 0.10 0.00 0.02 0.00 0.00 57.03 56.95 3kur h ASP 608 Cb 0.04 -0.25 -0.08 0.00 0.22 0.00 0.00 39.33 39.26 3kur h ASP 608 CO -0.03 1.10 0.63 -0.33 -1.72 0.00 0.00 179.24 178.89 3kur h GLU 609 N 0.75 1.01 -0.17 3.56 5.08 -1.24 0.73 114.58 124.31 3kur h GLU 609 Ca 0.11 -0.06 -0.11 0.00 -1.00 0.00 0.00 59.36 58.30 3kur h GLU 609 Cb 0.71 -0.23 0.00 0.00 0.50 0.00 0.00 28.75 29.74 3kur h GLU 609 CO 0.05 0.67 -0.34 0.00 -1.00 0.00 0.00 179.01 178.40 3kur h ALA 610 N 1.51 0.27 -0.99 3.43 0.00 -0.45 -2.47 119.26 120.56 3kur h ALA 610 Ca 0.47 -0.43 0.08 0.00 0.00 0.00 0.00 54.91 55.03 3kur h ALA 610 Cb 0.38 -0.04 -0.07 0.00 0.00 0.00 0.00 17.79 18.06 3kur h ALA 610 CO -0.24 0.32 0.64 0.28 0.00 0.00 0.00 179.25 180.25 3kur h VAL 611 N 0.16 1.04 -0.87 0.00 2.07 -0.27 0.55 116.25 118.93 3kur h VAL 611 Ca 0.00 -0.38 0.01 0.00 0.82 0.00 0.00 66.70 67.15 3kur h VAL 611 Cb 0.94 -0.16 -0.04 0.00 -1.52 0.00 0.00 31.29 30.50 3kur h VAL 611 CO 0.08 0.20 0.58 0.00 0.02 0.00 0.00 177.57 178.45 3kur h ALA 612 N 1.49 1.38 -0.64 1.67 0.00 -0.56 -1.76 119.26 120.84 3kur h ALA 612 Ca 0.44 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 55.26 3kur h ALA 612 Cb 0.25 -0.35 -0.03 0.00 0.00 0.00 0.00 17.79 17.66 3kur h ALA 612 CO -0.19 0.58 0.30 0.28 0.00 0.00 0.00 179.25 180.22 3kur h VAL 613 N 1.18 1.22 0.00 0.00 2.07 -0.48 -2.35 116.25 117.90 3kur h VAL 613 Ca 0.32 -0.64 0.00 0.00 0.82 0.00 0.00 66.70 67.20 3kur h VAL 613 Cb -0.14 0.46 0.00 0.00 -1.52 0.00 0.00 31.29 30.10 3kur h VAL 613 CO -0.07 0.26 0.00 0.18 0.02 0.00 0.00 177.57 177.96 3kur n LEU 614 N -4.48 0.58 0.00 2.57 4.77 -0.65 -5.12 117.00 114.67 3kur n LEU 614 Ca 0.04 0.70 0.00 0.00 -0.03 0.00 0.00 56.01 56.72 3kur n LEU 614 Cb 0.14 -0.68 0.00 0.00 -2.33 0.00 0.00 43.42 40.54 3kur n LEU 614 CO 0.38 -0.72 0.00 0.00 -1.33 0.00 0.00 177.39 175.72