#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 0.98 0.24 2.45 2.96 -1.26 -5.16 118.68 118.90 3kur s LEU 545 Ca 0.00 0.10 0.12 0.00 -0.22 0.00 0.00 54.13 54.12 3kur s LEU 545 Cb 0.00 0.02 -0.05 0.00 0.50 0.00 0.00 46.19 46.67 3kur s LEU 545 CO 0.00 -0.14 -0.21 0.42 -1.32 0.00 0.00 176.35 175.10 3kur s THR 546 N 1.11 2.45 0.16 3.68 -4.23 -1.26 -5.01 115.64 112.54 3kur s THR 546 Ca -0.09 -2.24 -0.16 0.00 -1.18 0.00 0.00 61.69 58.02 3kur s THR 546 Cb -0.13 -2.24 0.03 0.00 1.34 0.00 0.00 72.50 71.50 3kur s THR 546 CO -0.04 -0.28 1.74 0.00 -0.54 0.00 0.00 174.62 175.51 3kur h ALA 547 N 2.65 0.42 -0.53 3.99 0.00 -1.99 0.65 119.26 124.45 3kur h ALA 547 Ca -0.43 0.05 0.09 0.00 0.00 0.00 0.00 54.91 54.63 3kur h ALA 547 Cb 1.24 0.04 -0.11 0.00 0.00 0.00 0.00 17.79 18.96 3kur h ALA 547 CO 0.55 -0.28 -0.35 1.03 0.00 0.00 0.00 179.25 180.20 3kur h SER 548 N 0.26 -1.18 0.29 0.00 0.87 -1.99 0.26 113.55 112.06 3kur h SER 548 Ca 0.17 0.22 -0.13 0.00 -1.23 0.00 0.00 61.79 60.82 3kur h SER 548 Cb 0.16 0.57 -0.01 0.00 -0.44 0.00 0.00 62.40 62.68 3kur h SER 548 CO -0.19 -0.31 -0.53 -0.03 -0.53 0.00 0.00 176.83 175.24 3kur h MET 549 N -0.20 0.26 0.14 2.24 1.85 -1.23 -3.13 114.93 114.87 3kur h MET 549 Ca 0.21 -0.16 -0.20 0.00 -0.61 0.00 0.00 59.70 58.94 3kur h MET 549 Cb 0.55 0.01 0.02 0.00 0.43 0.00 0.00 31.60 32.62 3kur h MET 549 CO -0.64 0.73 -0.86 1.25 -0.40 0.00 0.00 176.91 176.99 3kur h LEU 550 N 0.20 0.51 -2.12 3.39 5.85 0.63 -3.14 115.31 120.63 3kur h LEU 550 Ca 0.00 -0.94 0.00 0.00 0.84 0.00 0.00 57.88 57.78 3kur h LEU 550 Cb 1.00 -0.17 -0.00 0.00 0.37 0.00 0.00 40.66 41.87 3kur h LEU 550 CO 0.08 1.41 0.30 0.00 -0.34 0.00 0.00 178.44 179.89 3kur h ALA 551 N 0.10 1.30 -0.81 1.25 0.00 -0.49 -2.09 119.26 118.52 3kur h ALA 551 Ca -0.15 -0.00 0.19 0.00 0.00 0.00 0.00 54.91 54.95 3kur h ALA 551 Cb 1.67 0.00 -0.12 0.00 0.00 0.00 0.00 17.79 19.34 3kur h ALA 551 CO 0.16 -0.30 0.22 0.77 0.00 0.00 0.00 179.25 180.11 3kur h SER 552 N 0.00 0.04 -2.38 0.00 0.02 -1.49 -3.46 113.55 106.28 3kur h SER 552 Ca 0.00 0.17 -0.49 0.00 -0.84 0.00 0.00 61.79 60.62 3kur h SER 552 Cb 0.59 0.22 -0.01 0.00 0.14 0.00 0.00 62.40 63.33 3kur h SER 552 CO -0.00 -0.07 -0.43 0.00 -1.14 0.00 0.00 176.83 175.19 3kur s ALA 553 N -5.99 3.93 0.75 3.77 0.00 -0.79 -5.10 121.76 118.33 3kur s ALA 553 Ca -0.12 -1.12 -0.12 0.00 0.00 0.00 0.00 51.96 50.59 3kur s ALA 553 Cb 0.23 -1.78 0.05 0.00 0.00 0.00 0.00 23.12 21.62 3kur s ALA 553 CO 0.77 0.34 1.12 -1.25 0.00 0.00 0.00 175.76 176.74 3kur s PRO 554 N -3.70 2.27 0.12 0.00 0.04 -1.26 -4.70 135.00 127.77 3kur s PRO 554 Ca 0.35 1.36 -0.23 0.00 0.04 0.00 0.00 61.00 62.51 3kur s PRO 554 Cb -0.10 -1.89 -0.05 0.00 0.04 0.00 0.00 34.50 32.51 3kur s PRO 554 CO 0.29 -1.66 1.15 -2.30 0.04 0.00 0.00 177.00 174.52 3kur n PRO 555 N -3.15 -0.33 -0.26 0.56 -0.01 -1.26 -1.10 135.00 129.46 3kur n PRO 555 Ca 0.10 1.13 -0.07 0.00 -0.01 0.00 0.00 63.50 64.65 3kur n PRO 555 Cb 0.52 -1.66 0.05 0.00 -0.01 0.00 0.00 33.50 32.41 3kur n PRO 555 CO 0.00 0.00 0.00 0.37 -0.01 0.00 0.00 175.50 175.86 3kur h GLN 556 N 0.00 1.14 -0.60 -0.52 5.75 -2.00 -0.53 115.11 118.35 3kur h GLN 556 Ca 0.12 -0.27 -0.01 0.00 -0.15 0.00 0.00 58.65 58.34 3kur h GLN 556 Cb 0.31 -0.15 -0.03 0.00 1.07 0.00 0.00 27.48 28.68 3kur h GLN 556 CO -0.70 1.00 0.32 1.49 -2.65 0.00 0.00 178.83 178.28 3kur h GLU 557 N 1.08 0.82 -0.62 1.69 4.81 -1.63 -0.76 114.58 119.97 3kur h GLU 557 Ca 0.23 -0.09 0.00 0.00 -0.13 0.00 0.00 59.36 59.37 3kur h GLU 557 Cb 0.36 -0.17 -0.03 0.00 0.63 0.00 0.00 28.75 29.55 3kur h GLU 557 CO 0.00 0.62 0.39 1.96 -0.73 0.00 0.00 179.01 181.25 3kur h GLN 558 N 0.83 0.84 -0.48 1.92 4.20 0.44 0.22 115.11 123.08 3kur h GLN 558 Ca 0.21 -0.06 -0.11 0.00 0.06 0.00 0.00 58.65 58.75 3kur h GLN 558 Cb 0.04 -0.18 -0.01 0.00 0.30 0.00 0.00 27.48 27.62 3kur h GLN 558 CO -0.03 0.58 -0.13 0.87 -0.67 0.00 0.00 178.83 179.45 3kur h LYS 559 N 0.85 0.93 -0.48 1.46 1.79 -0.90 0.05 116.57 120.27 3kur h LYS 559 Ca 0.23 -0.36 0.04 0.00 -2.18 0.00 0.00 60.65 58.37 3kur h LYS 559 Cb -0.06 -0.05 -0.04 0.00 -1.58 0.00 0.00 32.23 30.50 3kur h LYS 559 CO -0.05 1.02 0.25 0.37 -1.08 0.00 0.00 179.45 179.97 3kur h GLN 560 N 0.78 0.48 -0.46 3.15 4.15 -0.76 0.12 115.11 122.58 3kur h GLN 560 Ca 0.12 -0.03 -0.03 0.00 0.77 0.00 0.00 58.65 59.48 3kur h GLN 560 Cb 0.69 -0.11 -0.02 0.00 0.21 0.00 0.00 27.48 28.25 3kur h GLN 560 CO 0.05 0.32 0.17 0.52 -1.93 0.00 0.00 178.83 177.96 3kur h MET 561 N 0.50 0.69 -0.49 1.69 2.86 -0.22 -1.97 114.93 117.99 3kur h MET 561 Ca 0.20 -0.13 -0.09 0.00 -2.06 0.00 0.00 59.70 57.62 3kur h MET 561 Cb 0.09 -0.11 -0.02 0.00 0.06 0.00 0.00 31.60 31.63 3kur h MET 561 CO -0.13 0.64 -0.08 -0.07 1.06 0.00 0.00 176.91 178.33 3kur h LEU 562 N 0.60 0.86 -1.14 1.22 3.38 -0.80 -2.86 115.31 116.56 3kur h LEU 562 Ca 0.15 -0.25 0.00 0.00 0.09 0.00 0.00 57.88 57.87 3kur h LEU 562 Cb 0.22 -0.23 -0.04 0.00 0.09 0.00 0.00 40.66 40.70 3kur h LEU 562 CO -0.01 0.96 0.54 1.23 0.09 0.00 0.00 178.44 181.25 3kur h GLY 563 N 0.98 1.20 0.93 0.83 0.00 -0.55 0.52 103.07 106.98 3kur h GLY 563 Ca 0.14 -0.46 0.05 0.00 0.00 0.00 0.00 47.33 47.05 3kur h GLY 563 CO 0.04 0.45 0.59 0.83 0.00 0.00 0.00 176.54 178.45 3kur h GLU 564 N 1.15 1.06 0.10 4.80 5.08 -1.12 0.27 114.58 125.92 3kur h GLU 564 Ca 0.31 -0.06 -0.28 0.00 -1.00 0.00 0.00 59.36 58.33 3kur h GLU 564 Cb -0.10 -0.24 -0.01 0.00 0.50 0.00 0.00 28.75 28.90 3kur h GLU 564 CO -0.06 0.70 -1.32 0.00 -1.00 0.00 0.00 179.01 177.32 3kur h ARG 565 N 1.09 0.21 -0.02 2.33 -0.00 -1.31 -3.39 114.38 113.28 3kur h ARG 565 Ca 0.37 -0.36 -0.06 0.00 -0.50 0.00 0.00 59.98 59.44 3kur h ARG 565 Cb 0.09 0.13 0.00 0.00 0.00 0.00 0.00 29.97 30.20 3kur h ARG 565 CO -0.13 1.12 -0.21 -0.07 0.00 0.00 0.00 179.97 180.68 3kur h LEU 566 N 0.06 0.22 -0.53 3.04 3.38 -0.56 -3.35 115.31 117.56 3kur h LEU 566 Ca -0.16 -0.71 0.04 0.00 0.09 0.00 0.00 57.88 57.13 3kur h LEU 566 Cb 1.96 -0.07 -0.04 0.00 0.09 0.00 0.00 40.66 42.60 3kur h LEU 566 CO 0.17 0.90 0.30 0.15 0.09 0.00 0.00 178.44 180.05 3kur h PHE 567 N -0.44 0.55 -0.06 1.13 3.57 -1.15 -0.55 116.94 119.99 3kur h PHE 567 Ca -0.02 0.02 -0.09 0.00 3.53 0.00 0.00 57.97 61.41 3kur h PHE 567 Cb 0.91 -0.17 -0.01 0.00 2.79 0.00 0.00 35.95 39.47 3kur h PHE 567 CO 0.16 0.29 -0.37 -1.35 -2.23 0.00 0.00 178.31 174.82 3kur h PRO 568 N 0.59 0.13 -0.42 6.41 0.11 -1.79 0.14 132.00 137.17 3kur h PRO 568 Ca 0.23 -0.05 -0.03 0.00 0.11 0.00 0.00 66.00 66.25 3kur h PRO 568 Cb 0.08 -0.01 -0.02 0.00 0.11 0.00 0.00 31.00 31.17 3kur h PRO 568 CO -0.13 0.48 0.13 -0.07 -0.21 0.00 0.00 178.00 178.20 3kur h LEU 569 N 0.11 0.61 -0.24 2.35 4.07 -1.32 -0.78 115.31 120.11 3kur h LEU 569 Ca 0.01 -0.21 -0.16 0.00 0.08 0.00 0.00 57.88 57.60 3kur h LEU 569 Cb 0.70 -0.16 0.00 0.00 1.08 0.00 0.00 40.66 42.28 3kur h LEU 569 CO 0.05 0.66 -0.48 0.40 -1.08 0.00 0.00 178.44 177.99 3kur h ILE 570 N 0.53 1.30 -0.69 1.22 2.04 -0.72 -1.11 117.51 120.09 3kur h ILE 570 Ca 0.13 -1.69 0.07 0.00 1.00 0.00 0.00 64.86 64.37 3kur h ILE 570 Cb 0.27 1.75 -0.06 0.00 -0.74 0.00 0.00 36.82 38.05 3kur h ILE 570 CO -0.00 0.54 0.38 -0.61 0.00 0.00 0.00 178.15 178.46 3kur h GLN 571 N 0.49 0.67 0.00 2.37 4.15 -0.70 1.34 115.11 123.44 3kur h GLN 571 Ca 0.01 -0.04 -0.04 0.00 0.77 0.00 0.00 58.65 59.35 3kur h GLN 571 Cb 1.09 -0.15 -0.01 0.00 0.21 0.00 0.00 27.48 28.62 3kur h GLN 571 CO 0.11 0.44 -0.20 0.00 -1.93 0.00 0.00 178.83 177.26 3kur h ALA 572 N 1.37 1.23 0.00 3.38 0.00 -0.68 -2.77 119.26 121.79 3kur h ALA 572 Ca 0.32 -0.18 -0.05 0.00 0.00 0.00 0.00 54.91 55.00 3kur h ALA 572 Cb 0.22 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.97 3kur h ALA 572 CO -0.20 0.24 -1.93 0.00 0.00 0.00 0.00 179.25 177.36 3kur n MET 573 N -3.66 0.66 -2.87 0.00 0.00 0.03 -4.83 117.12 106.45 3kur n MET 573 Ca -0.01 -0.15 -0.11 0.00 0.00 0.00 0.00 57.70 57.43 3kur n MET 573 Cb 0.32 -1.46 0.01 0.00 0.00 0.00 0.00 33.22 32.09 3kur n MET 573 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 175.97 177.55 3kur n HIS 574 N -2.24 -2.91 0.26 3.17 -0.00 0.44 -5.04 115.22 108.89 3kur n HIS 574 Ca -0.07 -2.00 0.12 0.00 -0.00 0.00 0.00 57.72 55.77 3kur n HIS 574 Cb 0.59 1.18 0.68 0.00 -0.00 0.00 0.00 29.99 32.43 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 4.49 0.00 -0.30 1.57 0.13 -1.62 -3.22 132.00 133.06 3kur h PRO 575 Ca -0.01 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 65.10 3kur h PRO 575 Cb 1.03 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.14 3kur h PRO 575 CO 0.24 0.14 0.11 1.79 -0.23 0.00 0.00 178.00 180.05 3kur h THR 576 N 0.00 1.19 -1.08 1.56 1.35 -1.92 -3.05 112.91 110.95 3kur h THR 576 Ca -0.00 -0.59 -0.55 0.00 -0.55 0.00 0.00 66.41 64.72 3kur h THR 576 Cb 0.41 1.02 -0.42 0.00 -1.73 0.00 0.00 68.15 67.43 3kur h THR 576 CO 0.02 0.20 -0.81 0.18 -0.25 0.00 0.00 175.52 174.86 3kur n LEU 577 N -4.72 4.56 -0.18 3.87 4.77 -1.24 -4.84 117.00 119.21 3kur n LEU 577 Ca -0.02 -4.84 -0.07 0.00 -0.03 0.00 0.00 56.01 51.05 3kur n LEU 577 Cb 0.15 -0.33 0.03 0.00 -2.33 0.00 0.00 43.42 40.93 3kur n LEU 577 CO 0.36 2.10 1.09 0.00 -1.33 0.00 0.00 177.39 179.62 3kur h ALA 578 N 2.40 0.68 -0.06 -1.18 0.00 -1.54 0.12 119.26 119.69 3kur h ALA 578 Ca 0.30 -0.04 0.03 0.00 0.00 0.00 0.00 54.91 55.20 3kur h ALA 578 Cb 1.24 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 18.78 3kur h ALA 578 CO 0.77 0.13 -0.12 0.78 0.00 0.00 0.00 179.25 180.81 3kur h GLY 579 N 0.73 -0.08 0.95 0.00 0.00 -1.88 0.32 103.07 103.10 3kur h GLY 579 Ca 0.20 0.14 -0.01 0.00 0.00 0.00 0.00 47.33 47.66 3kur h GLY 579 CO -0.04 -0.12 0.17 0.50 0.00 0.00 0.00 176.54 177.05 3kur h LYS 580 N -0.17 0.46 -0.78 4.80 1.57 -1.86 -0.59 116.57 119.99 3kur h LYS 580 Ca 0.06 -0.06 0.05 0.00 -1.87 0.00 0.00 60.65 58.84 3kur h LYS 580 Cb 0.26 -0.09 -0.05 0.00 0.08 0.00 0.00 32.23 32.43 3kur h LYS 580 CO -0.16 0.40 0.48 0.82 -0.57 0.00 0.00 179.45 180.41 3kur h ILE 581 N 0.40 1.05 -0.30 1.86 2.04 -0.50 -1.02 117.51 121.05 3kur h ILE 581 Ca 0.11 -0.31 -0.08 0.00 1.00 0.00 0.00 64.86 65.59 3kur h ILE 581 Cb 0.07 0.07 -0.01 0.00 -0.74 0.00 0.00 36.82 36.22 3kur h ILE 581 CO -0.02 0.17 -0.11 0.74 0.00 0.00 0.00 178.15 178.93 3kur h THR 582 N 0.90 1.29 -0.61 -0.27 2.02 -0.64 -1.28 112.91 114.31 3kur h THR 582 Ca 0.33 -1.17 0.12 0.00 0.77 0.00 0.00 66.41 66.46 3kur h THR 582 Cb 0.11 1.41 -0.12 0.00 -1.74 0.00 0.00 68.15 67.82 3kur h THR 582 CO -0.15 0.38 -0.18 1.23 0.37 0.00 0.00 175.52 177.17 3kur h GLY 583 N 0.37 0.37 0.83 2.16 0.00 -0.78 0.13 103.07 106.16 3kur h GLY 583 Ca 0.07 0.23 -0.00 0.00 0.00 0.00 0.00 47.33 47.64 3kur h GLY 583 CO 0.04 -0.24 -0.02 -0.33 0.00 0.00 0.00 176.54 176.00 3kur h MET 584 N -0.03 -0.04 0.00 4.80 2.07 -0.71 -2.95 114.93 118.07 3kur h MET 584 Ca 0.29 0.00 -0.01 0.00 -2.07 0.00 0.00 59.70 57.91 3kur h MET 584 Cb 0.47 0.01 -0.00 0.00 -1.87 0.00 0.00 31.60 30.21 3kur h MET 584 CO -0.64 0.13 -0.04 -0.07 1.07 0.00 0.00 176.91 177.36 3kur h LEU 585 N -0.21 0.00 -1.43 1.22 4.07 -0.84 -0.38 115.31 117.73 3kur h LEU 585 Ca -0.00 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.96 3kur h LEU 585 Cb 0.20 0.00 0.00 0.00 1.08 0.00 0.00 40.66 41.94 3kur h LEU 585 CO 0.01 0.04 0.00 -0.07 -1.08 0.00 0.00 178.44 177.34 3kur h LEU 586 N 0.00 0.00 -0.36 1.67 3.38 -0.79 -2.24 115.31 116.97 3kur h LEU 586 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 3kur h LEU 586 Cb 0.07 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.82 3kur h LEU 586 CO 0.00 0.00 0.00 -0.33 0.09 0.00 0.00 178.44 178.20 3kur h GLU 587 N 0.00 0.00 -7.09 1.13 4.39 -1.15 -3.45 114.58 108.40 3kur h GLU 587 Ca 0.00 0.00 -0.54 0.00 0.34 0.00 0.00 59.36 59.16 3kur h GLU 587 Cb 0.15 0.00 0.13 0.00 -0.10 0.00 0.00 28.75 28.92 3kur h GLU 587 CO 0.00 0.00 0.50 0.42 -1.16 0.00 0.00 179.01 178.77 3kur s ILE 588 N -3.25 2.41 0.24 3.13 1.01 -0.84 -4.94 121.20 118.96 3kur s ILE 588 Ca 0.07 0.27 -0.31 0.00 0.00 0.00 0.00 60.65 60.67 3kur s ILE 588 Cb 0.10 -3.11 -0.13 0.00 0.01 0.00 0.00 42.46 39.32 3kur s ILE 588 CO 0.55 -0.05 1.46 0.47 0.00 0.00 0.00 174.94 177.37 3kur n ASP 589 N -1.57 2.96 -0.31 3.58 8.00 -1.26 -4.78 116.55 123.17 3kur n ASP 589 Ca 0.14 1.14 0.25 0.00 0.71 0.00 0.00 54.79 57.02 3kur n ASP 589 Cb 0.49 -1.45 0.55 0.00 -0.02 0.00 0.00 41.12 40.69 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 4.50 0.36 -0.15 -2.24 -0.26 -1.92 -0.32 115.58 115.55 3kur h ASN 590 Ca -0.45 0.07 -0.06 0.00 -0.56 0.00 0.00 56.30 55.29 3kur h ASN 590 Cb 1.27 0.01 -0.00 0.00 -1.06 0.00 0.00 38.32 38.53 3kur h ASN 590 CO 0.78 0.07 -0.16 -1.28 -1.06 0.00 0.00 177.43 175.78 3kur h SER 591 N 0.32 0.40 -0.92 5.81 0.87 -2.00 0.23 113.55 118.26 3kur h SER 591 Ca 0.58 -0.48 0.05 0.00 -1.23 0.00 0.00 61.79 60.71 3kur h SER 591 Cb 1.61 -0.11 -0.06 0.00 -0.44 0.00 0.00 62.40 63.40 3kur h SER 591 CO -0.23 0.80 0.58 -0.33 -0.53 0.00 0.00 176.83 177.12 3kur h GLU 592 N 0.01 1.06 -0.18 2.24 4.39 -1.56 -1.50 114.58 119.04 3kur h GLU 592 Ca 0.02 -0.06 0.01 0.00 0.34 0.00 0.00 59.36 59.67 3kur h GLU 592 Cb 0.69 -0.24 -0.02 0.00 -0.10 0.00 0.00 28.75 29.09 3kur h GLU 592 CO 0.04 0.70 0.07 -0.07 -1.16 0.00 0.00 179.01 178.59 3kur h LEU 593 N 1.09 0.10 -0.86 1.33 3.38 -0.55 -0.03 115.31 119.76 3kur h LEU 593 Ca 0.39 0.01 0.12 0.00 0.09 0.00 0.00 57.88 58.49 3kur h LEU 593 Cb 0.11 -0.00 -0.08 0.00 0.09 0.00 0.00 40.66 40.78 3kur h LEU 593 CO -0.15 0.08 0.48 -0.07 0.09 0.00 0.00 178.44 178.87 3kur h LEU 594 N 0.17 0.65 -0.83 1.67 3.38 -0.60 -1.51 115.31 118.23 3kur h LEU 594 Ca 0.07 0.07 -0.00 0.00 0.09 0.00 0.00 57.88 58.11 3kur h LEU 594 Cb 0.03 -0.05 -0.04 0.00 0.09 0.00 0.00 40.66 40.69 3kur h LEU 594 CO -0.06 0.33 0.50 -0.74 0.09 0.00 0.00 178.44 178.56 3kur h HIS 595 N 0.75 1.09 -0.79 1.13 2.76 -0.20 -2.41 115.15 117.47 3kur h HIS 595 Ca 0.44 -0.00 -0.04 0.00 -2.20 0.00 0.00 60.37 58.57 3kur h HIS 595 Cb 0.50 -0.36 -0.04 0.00 1.55 0.00 0.00 27.41 29.07 3kur h HIS 595 CO -0.07 0.72 0.35 0.52 -1.30 0.00 0.00 177.93 178.16 3kur h MET 596 N 1.13 1.15 0.00 5.26 2.86 -0.03 -1.38 114.93 123.93 3kur h MET 596 Ca 0.30 -0.18 0.00 0.00 -2.06 0.00 0.00 59.70 57.76 3kur h MET 596 Cb -0.05 -0.20 0.00 0.00 0.06 0.00 0.00 31.60 31.41 3kur h MET 596 CO -0.06 0.91 0.00 1.28 1.06 0.00 0.00 176.91 180.10 3kur n LEU 597 N -4.30 0.00 -0.48 1.22 4.77 -0.89 -1.35 117.00 115.96 3kur n LEU 597 Ca 0.08 0.28 0.05 0.00 -0.03 0.00 0.00 56.01 56.39 3kur n LEU 597 Cb 0.16 -0.28 0.13 0.00 -2.33 0.00 0.00 43.42 41.09 3kur n LEU 597 CO 0.40 -0.16 0.60 -0.62 -1.33 0.00 0.00 177.39 176.28 3kur n GLU 598 N -1.28 2.82 -3.29 3.23 1.02 -0.54 -4.89 120.64 117.70 3kur n GLU 598 Ca 0.06 -2.05 -0.09 0.00 -0.02 0.00 0.00 57.16 55.05 3kur n GLU 598 Cb 0.10 -1.30 -0.05 0.00 -0.02 0.00 0.00 31.44 30.18 3kur n GLU 598 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 3kur s SER 599 N -1.24 -0.01 0.31 1.62 0.15 -0.46 -5.01 113.70 109.05 3kur s SER 599 Ca 0.21 -1.27 0.07 0.00 0.70 0.00 0.00 55.95 55.65 3kur s SER 599 Cb 0.13 1.17 0.77 0.00 -1.71 0.00 0.00 66.02 66.38 3kur s SER 599 CO 0.10 -0.22 1.76 -0.65 1.20 0.00 0.00 173.24 175.44 3kur h PRO 600 N 6.98 0.68 -0.68 5.44 0.11 -1.91 -0.86 132.00 141.77 3kur h PRO 600 Ca 0.05 -0.04 -0.01 0.00 0.11 0.00 0.00 66.00 66.11 3kur h PRO 600 Cb 1.11 -0.15 -0.03 0.00 0.11 0.00 0.00 31.00 32.03 3kur h PRO 600 CO 0.15 0.45 0.39 1.49 -0.21 0.00 0.00 178.00 180.27 3kur h GLU 601 N 0.70 0.94 -0.37 1.05 4.81 -1.95 0.08 114.58 119.84 3kur h GLU 601 Ca 0.59 -0.10 -0.01 0.00 -0.13 0.00 0.00 59.36 59.72 3kur h GLU 601 Cb 0.99 -0.19 -0.02 0.00 0.63 0.00 0.00 28.75 30.16 3kur h GLU 601 CO -0.41 0.69 0.20 0.77 -0.73 0.00 0.00 179.01 179.52 3kur h SER 602 N 0.93 0.46 -0.76 1.04 0.02 -1.52 -2.46 113.55 111.27 3kur h SER 602 Ca 0.24 -0.09 0.01 0.00 -0.84 0.00 0.00 61.79 61.11 3kur h SER 602 Cb 0.01 -0.12 -0.04 0.00 0.14 0.00 0.00 62.40 62.40 3kur h SER 602 CO -0.04 0.42 0.50 0.25 -1.14 0.00 0.00 176.83 176.82 3kur h LEU 603 N 0.46 0.86 -0.52 5.07 5.85 -0.90 -1.18 115.31 124.94 3kur h LEU 603 Ca 0.13 -0.02 -0.16 0.00 0.84 0.00 0.00 57.88 58.67 3kur h LEU 603 Cb 0.06 -0.21 -0.01 0.00 0.37 0.00 0.00 40.66 40.88 3kur h LEU 603 CO -0.02 0.61 -0.61 0.08 -0.34 0.00 0.00 178.44 178.16 3kur h ARG 604 N 1.01 0.43 -0.63 1.25 0.11 -0.87 -0.92 114.38 114.75 3kur h ARG 604 Ca 0.28 -0.30 -0.08 0.00 0.10 0.00 0.00 59.98 59.99 3kur h ARG 604 Cb -0.10 0.05 -0.02 0.00 1.11 0.00 0.00 29.97 31.00 3kur h ARG 604 CO -0.07 0.91 0.10 0.66 0.10 0.00 0.00 179.97 181.67 3kur h SER 605 N 0.32 1.01 -0.46 0.08 4.64 -1.18 -0.88 113.55 117.08 3kur h SER 605 Ca -0.01 -0.26 -0.04 0.00 -0.47 0.00 0.00 61.79 61.01 3kur h SER 605 Cb 1.15 -0.27 -0.02 0.00 -0.31 0.00 0.00 62.40 62.96 3kur h SER 605 CO 0.11 1.02 0.13 0.11 -0.87 0.00 0.00 176.83 177.33 3kur h LYS 606 N 0.97 0.72 -0.39 4.77 6.56 -1.15 0.49 116.57 128.54 3kur h LYS 606 Ca 0.19 -0.16 0.07 0.00 -1.06 0.00 0.00 60.65 59.69 3kur h LYS 606 Cb 0.44 -0.10 -0.06 0.00 -0.57 0.00 0.00 32.23 31.94 3kur h LYS 606 CO 0.01 0.70 0.03 0.28 -2.06 0.00 0.00 179.45 178.41 3kur h VAL 607 N 0.61 0.74 -0.74 0.50 2.07 -1.01 0.34 116.25 118.76 3kur h VAL 607 Ca 0.15 -0.05 0.09 0.00 0.82 0.00 0.00 66.70 67.71 3kur h VAL 607 Cb 0.29 0.59 -0.07 0.00 -1.52 0.00 0.00 31.29 30.58 3kur h VAL 607 CO -0.00 0.03 0.39 0.44 0.02 0.00 0.00 177.57 178.45 3kur h ASP 608 N 0.14 0.54 -0.53 0.57 3.32 -0.81 -1.16 116.42 118.49 3kur h ASP 608 Ca 0.19 0.05 -0.04 0.00 0.02 0.00 0.00 57.03 57.25 3kur h ASP 608 Cb 0.26 -0.05 -0.02 0.00 0.22 0.00 0.00 39.33 39.74 3kur h ASP 608 CO -0.29 0.32 0.16 -0.33 -1.72 0.00 0.00 179.24 177.37 3kur h GLU 609 N 0.67 0.83 -0.92 3.56 5.08 -0.12 -2.02 114.58 121.66 3kur h GLU 609 Ca 0.35 -0.18 0.01 0.00 -1.00 0.00 0.00 59.36 58.54 3kur h GLU 609 Cb 0.33 -0.12 -0.05 0.00 0.50 0.00 0.00 28.75 29.42 3kur h GLU 609 CO -0.25 0.77 0.61 0.00 -1.00 0.00 0.00 179.01 179.14 3kur h ALA 610 N 1.02 1.17 -0.59 3.43 0.00 -0.34 -0.73 119.26 123.22 3kur h ALA 610 Ca 0.17 -0.06 -0.07 0.00 0.00 0.00 0.00 54.91 54.94 3kur h ALA 610 Cb 0.29 -0.37 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 3kur h ALA 610 CO -0.00 0.56 0.08 0.28 0.00 0.00 0.00 179.25 180.17 3kur h VAL 611 N 1.25 1.25 -0.76 0.00 2.07 -0.96 0.98 116.25 120.08 3kur h VAL 611 Ca 0.34 -1.00 -0.04 0.00 0.82 0.00 0.00 66.70 66.83 3kur h VAL 611 Cb -0.14 0.71 -0.03 0.00 -1.52 0.00 0.00 31.29 30.31 3kur h VAL 611 CO -0.08 0.37 0.32 0.00 0.02 0.00 0.00 177.57 178.20 3kur h ALA 612 N 1.17 1.14 -0.75 1.67 0.00 -0.59 -1.49 119.26 120.40 3kur h ALA 612 Ca 0.18 -0.18 0.01 0.00 0.00 0.00 0.00 54.91 54.92 3kur h ALA 612 Cb 0.42 -0.30 -0.04 0.00 0.00 0.00 0.00 17.79 17.87 3kur h ALA 612 CO 0.01 0.63 0.50 0.28 0.00 0.00 0.00 179.25 180.67 3kur h VAL 613 N 1.09 1.19 0.00 0.00 2.07 -0.22 -3.06 116.25 117.32 3kur h VAL 613 Ca 0.26 -0.35 0.00 0.00 0.82 0.00 0.00 66.70 67.43 3kur h VAL 613 Cb 0.18 0.09 0.00 0.00 -1.52 0.00 0.00 31.29 30.03 3kur h VAL 613 CO -0.03 0.19 0.00 -0.07 0.02 0.00 0.00 177.57 177.68 3kur h LEU 614 N 1.02 0.00 -9.18 2.57 3.38 0.14 -3.45 115.31 109.78 3kur h LEU 614 Ca 0.27 0.00 -0.57 0.00 0.09 0.00 0.00 57.88 57.68 3kur h LEU 614 Cb -0.12 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 40.59 3kur h LEU 614 CO -0.06 0.00 0.70 -1.58 0.09 0.00 0.00 178.44 177.59 3kur s GLN 615 N -3.62 4.33 0.00 1.13 2.00 -0.72 -5.08 119.66 117.70 3kur s GLN 615 Ca 0.02 1.42 0.30 0.00 -2.00 0.00 0.00 55.36 55.10 3kur s GLN 615 Cb 0.09 -3.60 1.51 0.00 0.80 0.00 0.00 33.01 31.81 3kur s GLN 615 CO 0.54 -0.49 2.01 0.00 -0.50 0.00 0.00 175.29 176.85