#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 3.26 0.34 1.53 0.20 -1.26 -5.09 118.68 117.66 3kur s LEU 545 Ca 0.00 -0.34 0.07 0.00 0.69 0.00 0.00 54.13 54.55 3kur s LEU 545 Cb 0.00 -1.84 -0.02 0.00 -0.43 0.00 0.00 46.19 43.90 3kur s LEU 545 CO 0.00 -0.05 0.34 0.42 -0.29 0.00 0.00 176.35 176.78 3kur s THR 546 N 1.55 3.67 0.30 3.68 -4.23 -1.26 -4.99 115.64 114.36 3kur s THR 546 Ca 0.06 -1.26 -0.01 0.00 -1.18 0.00 0.00 61.69 59.29 3kur s THR 546 Cb -0.15 -3.25 0.24 0.00 1.34 0.00 0.00 72.50 70.68 3kur s THR 546 CO 0.01 -0.17 1.94 0.00 -0.54 0.00 0.00 174.62 175.86 3kur h ALA 547 N 1.15 1.38 -0.28 3.99 0.00 -1.98 -1.44 119.26 122.07 3kur h ALA 547 Ca -0.45 -0.09 -0.06 0.00 0.00 0.00 0.00 54.91 54.31 3kur h ALA 547 Cb 1.25 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 18.73 3kur h ALA 547 CO 0.57 0.53 -0.07 0.77 0.00 0.00 0.00 179.25 181.05 3kur h SER 548 N 1.03 0.56 -0.40 0.00 0.02 -1.97 -1.07 113.55 111.71 3kur h SER 548 Ca 0.27 -0.37 0.08 0.00 -0.84 0.00 0.00 61.79 60.93 3kur h SER 548 Cb -0.04 -0.15 -0.09 0.00 0.14 0.00 0.00 62.40 62.26 3kur h SER 548 CO -0.05 0.80 -0.37 0.24 -1.14 0.00 0.00 176.83 176.30 3kur h MET 549 N 0.31 -0.28 -0.15 3.45 2.07 -1.82 -0.35 114.93 118.16 3kur h MET 549 Ca 0.07 0.02 -0.01 0.00 -2.07 0.00 0.00 59.70 57.71 3kur h MET 549 Cb 0.55 0.06 -0.01 0.00 -1.87 0.00 0.00 31.60 30.34 3kur h MET 549 CO 0.03 -0.19 0.05 1.25 1.07 0.00 0.00 176.91 179.12 3kur h LEU 550 N -0.29 0.21 -2.75 1.22 7.12 -1.22 -2.03 115.31 117.57 3kur h LEU 550 Ca 0.16 -0.19 -0.00 0.00 0.13 0.00 0.00 57.88 57.98 3kur h LEU 550 Cb 0.56 -0.05 -0.00 0.00 -0.53 0.00 0.00 40.66 40.64 3kur h LEU 550 CO -0.56 0.34 -0.00 0.00 -0.13 0.00 0.00 178.44 178.09 3kur h ALA 551 N 0.88 1.02 0.00 1.25 0.00 -1.00 -1.22 119.26 120.18 3kur h ALA 551 Ca 0.05 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.96 3kur h ALA 551 Cb 0.20 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.99 3kur h ALA 551 CO -0.00 0.00 -1.10 0.45 0.00 0.00 0.00 179.25 178.60 3kur n SER 552 N -3.11 0.64 -4.88 0.00 2.88 -0.16 -4.93 113.62 104.07 3kur n SER 552 Ca -0.02 -0.44 -0.30 0.00 -1.33 0.00 0.00 58.87 56.78 3kur n SER 552 Cb 0.11 0.97 0.00 0.00 -0.75 0.00 0.00 64.21 64.54 3kur n SER 552 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 3kur s ALA 553 N -3.16 3.17 0.44 -1.46 0.00 -0.46 -5.00 121.76 115.29 3kur s ALA 553 Ca 0.04 -0.16 -0.25 0.00 0.00 0.00 0.00 51.96 51.59 3kur s ALA 553 Cb 0.15 -2.97 -0.08 0.00 0.00 0.00 0.00 23.12 20.23 3kur s ALA 553 CO 0.83 -0.56 1.31 -2.14 0.00 0.00 0.00 175.76 175.19 3kur s PRO 554 N -4.96 3.76 0.57 0.00 0.02 -1.26 -4.87 135.00 128.26 3kur s PRO 554 Ca 0.54 2.14 0.27 0.00 0.02 0.00 0.00 61.00 63.96 3kur s PRO 554 Cb -0.11 -2.60 1.63 0.00 0.02 0.00 0.00 34.50 33.44 3kur s PRO 554 CO 0.50 -0.66 2.16 -1.35 -0.33 0.00 0.00 177.00 177.31 3kur h PRO 555 N 2.33 0.00 -0.00 5.54 0.11 -1.94 0.11 132.00 138.14 3kur h PRO 555 Ca -0.50 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.61 3kur h PRO 555 Cb 1.26 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.37 3kur h PRO 555 CO 0.61 0.00 -0.02 0.00 -0.21 0.00 0.00 178.00 178.39 3kur n GLN 556 N -3.99 0.64 -0.00 1.05 0.00 -1.26 -3.35 117.38 110.47 3kur n GLN 556 Ca -0.00 -0.05 0.06 0.00 0.00 0.00 0.00 57.00 57.01 3kur n GLN 556 Cb 0.22 -1.50 -0.08 0.00 0.00 0.00 0.00 30.24 28.88 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 -1.14 2.31 -0.02 2.61 1.02 0.37 -4.74 120.64 121.06 3kur n GLU 557 Ca 0.17 -0.02 -0.11 0.00 -0.02 0.00 0.00 57.16 57.18 3kur n GLU 557 Cb 0.21 -1.15 -0.05 0.00 -0.02 0.00 0.00 31.44 30.43 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 0.16 -0.36 3.49 4.20 -1.54 0.19 115.11 121.25 3kur h GLN 558 Ca 0.00 -0.02 0.02 0.00 0.06 0.00 0.00 58.65 58.71 3kur h GLN 558 Cb 0.36 -0.03 -0.02 0.00 0.30 0.00 0.00 27.48 28.08 3kur h GLN 558 CO 0.00 0.20 0.21 0.87 -0.67 0.00 0.00 178.83 179.44 3kur h LYS 559 N 0.08 0.42 -0.46 1.46 1.79 -1.85 -1.26 116.57 116.75 3kur h LYS 559 Ca 0.04 -0.03 0.08 0.00 -2.18 0.00 0.00 60.65 58.57 3kur h LYS 559 Cb 0.08 -0.09 -0.07 0.00 -1.58 0.00 0.00 32.23 30.57 3kur h LYS 559 CO -0.01 0.28 0.04 0.37 -1.08 0.00 0.00 179.45 179.05 3kur h GLN 560 N 0.43 0.16 -0.80 3.15 5.75 -1.72 0.55 115.11 122.62 3kur h GLN 560 Ca 0.14 -0.01 0.06 0.00 -0.15 0.00 0.00 58.65 58.69 3kur h GLN 560 Cb 0.00 -0.03 -0.06 0.00 1.07 0.00 0.00 27.48 28.46 3kur h GLN 560 CO -0.07 0.10 0.49 0.52 -2.65 0.00 0.00 178.83 177.23 3kur h MET 561 N 0.16 0.88 -0.09 1.69 2.86 -0.20 0.09 114.93 120.31 3kur h MET 561 Ca 0.23 -0.05 -0.17 0.00 -2.06 0.00 0.00 59.70 57.65 3kur h MET 561 Cb 0.32 -0.20 0.01 0.00 0.06 0.00 0.00 31.60 31.79 3kur h MET 561 CO -0.34 0.58 -0.60 -0.07 1.06 0.00 0.00 176.91 177.54 3kur h LEU 562 N 0.90 0.68 -0.69 1.22 3.38 -0.30 -3.19 115.31 117.31 3kur h LEU 562 Ca 0.35 -0.66 0.12 0.00 0.09 0.00 0.00 57.88 57.78 3kur h LEU 562 Cb 0.16 -0.20 -0.09 0.00 0.09 0.00 0.00 40.66 40.62 3kur h LEU 562 CO -0.17 1.24 0.26 1.23 0.09 0.00 0.00 178.44 181.09 3kur h GLY 563 N 0.17 1.01 1.46 0.83 0.00 0.36 -0.76 103.07 106.14 3kur h GLY 563 Ca -0.05 -0.13 0.01 0.00 0.00 0.00 0.00 47.33 47.16 3kur h GLY 563 CO 0.12 -0.07 0.35 0.83 0.00 0.00 0.00 176.54 177.77 3kur h GLU 564 N 0.42 0.66 0.12 4.80 5.08 -0.97 -0.87 114.58 123.82 3kur h GLU 564 Ca 0.37 -0.04 -0.32 0.00 -1.00 0.00 0.00 59.36 58.37 3kur h GLU 564 Cb 0.52 -0.15 -0.01 0.00 0.50 0.00 0.00 28.75 29.61 3kur h GLU 564 CO -0.37 0.44 -1.67 0.00 -1.00 0.00 0.00 179.01 176.41 3kur h ARG 565 N 0.68 0.25 -0.03 2.33 2.47 -1.37 -3.39 114.38 115.33 3kur h ARG 565 Ca 0.20 -0.43 -0.01 0.00 -1.26 0.00 0.00 59.98 58.47 3kur h ARG 565 Cb -0.04 0.16 -0.00 0.00 -1.65 0.00 0.00 29.97 28.45 3kur h ARG 565 CO -0.05 1.10 -0.03 -0.07 0.56 0.00 0.00 179.97 181.49 3kur h LEU 566 N 0.07 0.07 -0.99 3.04 3.38 -0.95 -3.36 115.31 116.56 3kur h LEU 566 Ca -0.30 -0.48 0.13 0.00 0.09 0.00 0.00 57.88 57.32 3kur h LEU 566 Cb 2.03 -0.02 -0.14 0.00 0.09 0.00 0.00 40.66 42.62 3kur h LEU 566 CO 0.14 0.54 -0.46 0.15 0.09 0.00 0.00 178.44 178.90 3kur h PHE 567 N -0.40 -1.39 -0.10 1.13 3.57 -1.35 -0.43 116.94 117.98 3kur h PHE 567 Ca 0.00 0.11 -0.06 0.00 3.53 0.00 0.00 57.97 61.56 3kur h PHE 567 Cb 0.52 0.75 -0.01 0.00 2.79 0.00 0.00 35.95 39.99 3kur h PHE 567 CO 0.09 -0.39 -0.22 -1.35 -2.23 0.00 0.00 178.31 174.21 3kur h PRO 568 N -0.01 0.17 -0.08 6.41 0.11 -1.78 0.48 132.00 137.30 3kur h PRO 568 Ca 0.28 -0.05 -0.01 0.00 0.11 0.00 0.00 66.00 66.33 3kur h PRO 568 Cb 0.53 -0.02 -0.00 0.00 0.11 0.00 0.00 31.00 31.62 3kur h PRO 568 CO -0.97 0.38 0.02 -0.07 -0.21 0.00 0.00 178.00 177.16 3kur h LEU 569 N 0.15 0.12 -0.30 2.35 3.38 -1.32 -1.32 115.31 118.37 3kur h LEU 569 Ca 0.03 -0.23 -0.08 0.00 0.09 0.00 0.00 57.88 57.69 3kur h LEU 569 Cb 0.48 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 41.19 3kur h LEU 569 CO 0.03 0.32 -0.11 0.40 0.09 0.00 0.00 178.44 179.17 3kur h ILE 570 N -0.08 1.29 -0.49 1.22 2.04 -0.48 -2.62 117.51 118.39 3kur h ILE 570 Ca 0.03 -1.19 0.07 0.00 1.00 0.00 0.00 64.86 64.77 3kur h ILE 570 Cb 0.24 1.42 -0.03 0.00 -0.74 0.00 0.00 36.82 37.72 3kur h ILE 570 CO 0.00 0.38 0.33 -0.61 0.00 0.00 0.00 178.15 178.25 3kur h GLN 571 N 0.37 0.35 -0.45 2.37 4.15 -0.05 0.08 115.11 121.94 3kur h GLN 571 Ca 0.07 -0.02 -0.08 0.00 0.77 0.00 0.00 58.65 59.39 3kur h GLN 571 Cb 0.62 -0.08 -0.02 0.00 0.21 0.00 0.00 27.48 28.21 3kur h GLN 571 CO 0.04 0.23 -0.03 0.00 -1.93 0.00 0.00 178.83 177.14 3kur h ALA 572 N 1.74 1.10 0.00 3.38 0.00 -0.87 -2.40 119.26 122.21 3kur h ALA 572 Ca 0.22 -0.27 -0.18 0.00 0.00 0.00 0.00 54.91 54.67 3kur h ALA 572 Cb 0.39 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 17.98 3kur h ALA 572 CO -0.05 0.57 -0.87 0.52 0.00 0.00 0.00 179.25 179.41 3kur h MET 573 N 0.70 0.00 -1.46 0.00 2.86 -0.87 -3.42 114.93 112.75 3kur h MET 573 Ca 0.13 0.00 -0.29 0.00 -2.06 0.00 0.00 59.70 57.48 3kur h MET 573 Cb 0.48 0.00 -0.24 0.00 0.06 0.00 0.00 31.60 31.90 3kur h MET 573 CO 0.02 0.87 -0.65 -1.01 1.06 0.00 0.00 176.91 177.21 3kur s HIS 574 N -2.82 -0.74 0.26 -0.22 3.76 -0.16 -5.04 115.29 110.33 3kur s HIS 574 Ca 0.01 -1.06 -0.03 0.00 -0.15 0.00 0.00 55.06 53.84 3kur s HIS 574 Cb 0.10 -0.09 0.54 0.00 1.11 0.00 0.00 32.58 34.24 3kur s HIS 574 CO 0.80 -1.12 1.67 -1.35 -0.85 0.00 0.00 174.74 173.89 3kur h PRO 575 N 5.44 0.24 0.21 8.40 0.11 -1.67 -1.18 132.00 143.54 3kur h PRO 575 Ca 0.12 -0.01 -0.33 0.00 0.11 0.00 0.00 66.00 65.89 3kur h PRO 575 Cb 1.05 -0.05 0.02 0.00 0.11 0.00 0.00 31.00 32.13 3kur h PRO 575 CO 0.13 0.16 -1.54 1.79 -0.21 0.00 0.00 178.00 178.33 3kur h THR 576 N 0.25 1.19 -0.46 -1.15 1.35 -1.96 -3.28 112.91 108.84 3kur h THR 576 Ca 0.46 -2.70 0.00 0.00 -0.55 0.00 0.00 66.41 63.62 3kur h THR 576 Cb 0.84 2.92 0.00 0.00 -1.73 0.00 0.00 68.15 70.18 3kur h THR 576 CO -0.57 0.84 0.00 0.18 -0.25 0.00 0.00 175.52 175.72 3kur n LEU 577 N -3.63 3.29 0.02 3.87 4.77 -1.09 -4.56 117.00 119.67 3kur n LEU 577 Ca -0.18 -1.65 -0.11 0.00 -0.03 0.00 0.00 56.01 54.04 3kur n LEU 577 Cb 1.08 -0.45 -0.06 0.00 -2.33 0.00 0.00 43.42 41.67 3kur n LEU 577 CO 0.56 0.61 0.85 0.00 -1.33 0.00 0.00 177.39 178.08 3kur h ALA 578 N 3.72 0.01 -0.12 -1.18 0.00 -1.29 0.70 119.26 121.11 3kur h ALA 578 Ca 0.00 0.02 0.04 0.00 0.00 0.00 0.00 54.91 54.97 3kur h ALA 578 Cb 0.99 0.07 -0.04 0.00 0.00 0.00 0.00 17.79 18.81 3kur h ALA 578 CO 0.13 -0.51 -0.12 0.78 0.00 0.00 0.00 179.25 179.53 3kur h GLY 579 N -0.03 -0.04 0.96 0.00 0.00 -1.87 -1.23 103.07 100.86 3kur h GLY 579 Ca 0.03 0.14 -0.01 0.00 0.00 0.00 0.00 47.33 47.49 3kur h GLY 579 CO -0.07 -0.13 -0.13 0.50 0.00 0.00 0.00 176.54 176.72 3kur h LYS 580 N -0.14 -0.35 -0.91 4.80 1.57 -1.85 -1.55 116.57 118.14 3kur h LYS 580 Ca 0.08 0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.89 3kur h LYS 580 Cb 0.26 0.08 -0.04 0.00 0.08 0.00 0.00 32.23 32.61 3kur h LYS 580 CO -0.20 -0.20 0.58 0.82 -0.57 0.00 0.00 179.45 179.88 3kur h ILE 581 N -0.40 1.24 -0.32 1.86 2.04 -0.68 -0.88 117.51 120.37 3kur h ILE 581 Ca -0.04 -0.48 -0.06 0.00 1.00 0.00 0.00 64.86 65.29 3kur h ILE 581 Cb 0.31 -0.08 -0.01 0.00 -0.74 0.00 0.00 36.82 36.30 3kur h ILE 581 CO 0.06 0.24 -0.04 0.74 0.00 0.00 0.00 178.15 179.15 3kur h THR 582 N 1.24 1.27 -0.66 -0.27 2.02 -1.17 -0.67 112.91 114.67 3kur h THR 582 Ca 0.33 -1.04 0.14 0.00 0.77 0.00 0.00 66.41 66.61 3kur h THR 582 Cb -0.11 1.30 -0.11 0.00 -1.74 0.00 0.00 68.15 67.50 3kur h THR 582 CO -0.07 0.34 0.05 1.23 0.37 0.00 0.00 175.52 177.44 3kur h GLY 583 N 0.38 0.77 0.68 2.16 0.00 -0.66 0.74 103.07 107.13 3kur h GLY 583 Ca 0.09 0.05 -0.01 0.00 0.00 0.00 0.00 47.33 47.46 3kur h GLY 583 CO 0.02 -0.21 -0.06 -0.33 0.00 0.00 0.00 176.54 175.97 3kur h MET 584 N 0.16 -0.16 -1.00 4.80 2.86 -0.66 -3.16 114.93 117.77 3kur h MET 584 Ca 0.35 0.01 0.02 0.00 -2.06 0.00 0.00 59.70 58.03 3kur h MET 584 Cb 0.59 0.04 -0.05 0.00 0.06 0.00 0.00 31.60 32.23 3kur h MET 584 CO -0.53 0.16 0.66 -0.07 1.06 0.00 0.00 176.91 178.19 3kur h LEU 585 N -0.49 1.13 -1.54 1.22 4.07 -0.75 -0.42 115.31 118.53 3kur h LEU 585 Ca -0.02 -0.02 0.00 0.00 0.08 0.00 0.00 57.88 57.92 3kur h LEU 585 Cb 0.39 -0.27 0.00 0.00 1.08 0.00 0.00 40.66 41.86 3kur h LEU 585 CO 0.03 0.80 0.27 -0.07 -1.08 0.00 0.00 178.44 178.39 3kur h LEU 586 N 1.32 0.00 -0.73 1.67 3.38 -0.82 0.31 115.31 120.44 3kur h LEU 586 Ca 0.38 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 58.33 3kur h LEU 586 Cb -0.09 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.66 3kur h LEU 586 CO -0.10 0.00 -0.10 -0.08 0.09 0.00 0.00 178.44 178.26 3kur h GLU 587 N 0.00 0.00 -7.13 1.13 4.57 -1.15 -3.45 114.58 108.55 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 0.55 0.00 0.14 0.00 -0.16 0.00 0.00 28.75 29.27 3kur h GLU 587 CO 0.00 0.10 0.45 0.42 -1.18 0.00 0.00 179.01 178.80 3kur s ILE 588 N -3.43 2.39 0.46 2.32 1.01 0.11 -4.97 121.20 119.09 3kur s ILE 588 Ca 0.03 0.22 -0.25 0.00 0.00 0.00 0.00 60.65 60.66 3kur s ILE 588 Cb 0.08 -2.97 -0.08 0.00 0.01 0.00 0.00 42.46 39.50 3kur s ILE 588 CO 0.63 -0.07 1.38 1.51 0.00 0.00 0.00 174.94 178.39 3kur s ASP 589 N -1.73 5.89 0.25 3.58 1.47 -1.26 -4.80 116.67 120.06 3kur s ASP 589 Ca 0.77 2.83 -0.05 0.00 1.18 0.00 0.00 52.55 57.28 3kur s ASP 589 Cb -0.31 -2.65 0.34 0.00 -0.34 0.00 0.00 42.92 39.96 3kur s ASP 589 CO 0.39 -1.16 1.87 0.78 0.68 0.00 0.00 175.17 177.73 3kur h ASN 590 N 2.27 0.93 -0.81 2.11 2.35 -1.93 -1.40 115.58 119.09 3kur h ASN 590 Ca -0.51 0.01 0.04 0.00 -0.55 0.00 0.00 56.30 55.29 3kur h ASN 590 Cb 1.27 -0.19 -0.05 0.00 0.05 0.00 0.00 38.32 39.40 3kur h ASN 590 CO 0.61 0.60 0.52 0.77 -1.65 0.00 0.00 177.43 178.28 3kur h SER 591 N 1.07 0.84 -0.70 5.81 4.64 -2.00 -0.20 113.55 123.01 3kur h SER 591 Ca 0.39 0.00 -0.07 0.00 -0.47 0.00 0.00 61.79 61.64 3kur h SER 591 Cb 0.13 -0.18 -0.03 0.00 -0.31 0.00 0.00 62.40 62.01 3kur h SER 591 CO -0.16 0.57 0.17 -0.08 -0.87 0.00 0.00 176.83 176.46 3kur h GLU 592 N 0.99 1.13 -0.83 4.77 4.57 -1.65 -2.29 114.58 121.27 3kur h GLU 592 Ca 0.33 -0.27 0.09 0.00 -1.18 0.00 0.00 59.36 58.33 3kur h GLU 592 Cb 0.05 -0.15 -0.06 0.00 -0.16 0.00 0.00 28.75 28.44 3kur h GLU 592 CO -0.13 1.00 0.54 -0.07 -1.18 0.00 0.00 179.01 179.16 3kur h LEU 593 N 1.07 0.72 -0.24 1.64 4.07 -0.65 -0.13 115.31 121.79 3kur h LEU 593 Ca 0.22 0.02 -0.09 0.00 0.08 0.00 0.00 57.88 58.11 3kur h LEU 593 Cb 0.38 -0.13 -0.00 0.00 1.08 0.00 0.00 40.66 41.98 3kur h LEU 593 CO 0.00 0.43 -0.21 -0.07 -1.08 0.00 0.00 178.44 177.52 3kur h LEU 594 N 0.80 0.60 -0.75 1.67 3.38 -0.52 -0.81 115.31 119.68 3kur h LEU 594 Ca 0.38 -0.46 0.15 0.00 0.09 0.00 0.00 57.88 58.04 3kur h LEU 594 Cb 0.40 -0.17 -0.10 0.00 0.09 0.00 0.00 40.66 40.88 3kur h LEU 594 CO -0.15 0.94 0.27 -0.74 0.09 0.00 0.00 178.44 178.85 3kur h HIS 595 N 0.28 0.46 -0.16 1.13 2.76 -0.98 -1.86 115.15 116.77 3kur h HIS 595 Ca 0.04 0.04 -0.05 0.00 -2.20 0.00 0.00 60.37 58.20 3kur h HIS 595 Cb 0.75 -0.09 -0.01 0.00 1.55 0.00 0.00 27.41 29.62 3kur h HIS 595 CO 0.07 0.02 -0.13 0.52 -1.30 0.00 0.00 177.93 177.11 3kur h MET 596 N 0.39 0.26 0.00 5.26 2.86 -0.00 -0.15 114.93 123.55 3kur h MET 596 Ca 0.42 -0.06 0.00 0.00 -2.06 0.00 0.00 59.70 58.00 3kur h MET 596 Cb 0.67 -0.04 0.00 0.00 0.06 0.00 0.00 31.60 32.30 3kur h MET 596 CO -0.44 0.40 0.00 -0.07 1.06 0.00 0.00 176.91 177.86 3kur h LEU 597 N 0.25 0.00 0.00 1.22 3.38 -0.39 -3.25 115.31 116.52 3kur h LEU 597 Ca 0.05 0.00 -0.23 0.00 0.09 0.00 0.00 57.88 57.79 3kur h LEU 597 Cb 0.38 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.09 3kur h LEU 597 CO 0.02 0.00 -1.66 -1.84 0.09 0.00 0.00 178.44 175.05 3kur n GLU 598 N -2.93 0.63 -4.01 1.13 0.28 -0.21 -4.79 120.64 110.74 3kur n GLU 598 Ca 0.02 0.20 -0.33 0.00 -0.16 0.00 0.00 57.16 56.89 3kur n GLU 598 Cb 0.35 -1.75 -0.14 0.00 1.43 0.00 0.00 31.44 31.32 3kur n GLU 598 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 177.13 175.43 3kur s SER 599 N -5.79 4.64 0.37 -1.84 1.04 -0.39 -4.99 113.70 106.74 3kur s SER 599 Ca -0.05 -1.48 0.11 0.00 0.48 0.00 0.00 55.95 55.02 3kur s SER 599 Cb 0.08 -1.62 0.89 0.00 0.10 0.00 0.00 66.02 65.48 3kur s SER 599 CO 0.82 -0.25 1.87 -0.65 0.98 0.00 0.00 173.24 176.01 3kur h PRO 600 N 7.83 0.59 -0.01 4.02 0.11 -1.87 -1.02 132.00 141.65 3kur h PRO 600 Ca -0.18 -0.04 0.01 0.00 0.11 0.00 0.00 66.00 65.90 3kur h PRO 600 Cb 1.04 -0.13 -0.01 0.00 0.11 0.00 0.00 31.00 32.01 3kur h PRO 600 CO 0.50 0.39 -0.03 0.93 -0.21 0.00 0.00 178.00 179.58 3kur h GLU 601 N 0.61 -0.04 -0.47 1.05 4.39 -1.94 -1.57 114.58 116.60 3kur h GLU 601 Ca 0.45 0.00 0.08 0.00 0.34 0.00 0.00 59.36 60.24 3kur h GLU 601 Cb 0.84 0.01 -0.07 0.00 -0.10 0.00 0.00 28.75 29.43 3kur h GLU 601 CO -0.20 -0.03 0.06 0.77 -1.16 0.00 0.00 179.01 178.45 3kur h SER 602 N -0.04 -0.07 -0.95 1.42 0.02 -1.51 0.20 113.55 112.61 3kur h SER 602 Ca 0.01 0.09 0.00 0.00 -0.84 0.00 0.00 61.79 61.06 3kur h SER 602 Cb 0.06 0.15 -0.05 0.00 0.14 0.00 0.00 62.40 62.70 3kur h SER 602 CO -0.03 -0.01 0.60 0.25 -1.14 0.00 0.00 176.83 176.50 3kur h LEU 603 N 0.18 1.12 -0.39 5.07 5.85 -1.31 -1.01 115.31 124.83 3kur h LEU 603 Ca 0.24 -0.05 -0.12 0.00 0.84 0.00 0.00 57.88 58.79 3kur h LEU 603 Cb 0.33 -0.28 -0.01 0.00 0.37 0.00 0.00 40.66 41.07 3kur h LEU 603 CO -0.34 0.84 -0.21 -0.09 -0.34 0.00 0.00 178.44 178.29 3kur h ARG 604 N 1.31 0.83 -0.65 1.25 2.43 -0.13 0.15 114.38 119.57 3kur h ARG 604 Ca 0.35 -0.37 -0.00 0.00 -0.81 0.00 0.00 59.98 59.14 3kur h ARG 604 Cb -0.10 -0.02 -0.03 0.00 -0.42 0.00 0.00 29.97 29.40 3kur h ARG 604 CO -0.07 1.01 0.39 1.03 -1.51 0.00 0.00 179.97 180.82 3kur h SER 605 N 0.64 0.78 -0.39 -3.80 0.87 -0.46 -1.18 113.55 110.01 3kur h SER 605 Ca 0.08 -0.06 -0.13 0.00 -1.23 0.00 0.00 61.79 60.45 3kur h SER 605 Cb 0.78 -0.20 -0.01 0.00 -0.44 0.00 0.00 62.40 62.53 3kur h SER 605 CO 0.06 0.62 -0.27 0.11 -0.53 0.00 0.00 176.83 176.82 3kur h LYS 606 N 0.88 0.87 -0.49 2.24 1.79 -0.95 -2.76 116.57 118.14 3kur h LYS 606 Ca 0.23 -0.41 0.04 0.00 -2.18 0.00 0.00 60.65 58.33 3kur h LYS 606 Cb -0.02 -0.01 -0.04 0.00 -1.58 0.00 0.00 32.23 30.58 3kur h LYS 606 CO -0.04 1.06 0.24 0.28 -1.08 0.00 0.00 179.45 179.91 3kur h VAL 607 N 0.68 0.95 -0.90 0.50 2.07 -0.31 -1.07 116.25 118.17 3kur h VAL 607 Ca 0.08 -0.16 0.05 0.00 0.82 0.00 0.00 66.70 67.49 3kur h VAL 607 Cb 0.84 0.43 -0.06 0.00 -1.52 0.00 0.00 31.29 30.99 3kur h VAL 607 CO 0.07 0.09 0.57 0.44 0.02 0.00 0.00 177.57 178.76 3kur h ASP 608 N 0.47 0.93 -0.48 0.57 3.32 -1.23 0.14 116.42 120.14 3kur h ASP 608 Ca 0.22 0.00 -0.06 0.00 0.02 0.00 0.00 57.03 57.21 3kur h ASP 608 Cb 0.13 -0.19 -0.02 0.00 0.22 0.00 0.00 39.33 39.47 3kur h ASP 608 CO -0.16 0.61 0.11 -0.33 -1.72 0.00 0.00 179.24 177.75 3kur h GLU 609 N 1.07 0.84 -0.24 3.56 5.08 -1.08 -0.19 114.58 123.62 3kur h GLU 609 Ca 0.38 -0.18 -0.17 0.00 -1.00 0.00 0.00 59.36 58.38 3kur h GLU 609 Cb 0.10 -0.12 -0.00 0.00 0.50 0.00 0.00 28.75 29.22 3kur h GLU 609 CO -0.15 0.77 -0.54 0.00 -1.00 0.00 0.00 179.01 178.10 3kur h ALA 610 N 1.31 0.60 -0.79 3.43 0.00 -0.50 -1.37 119.26 121.94 3kur h ALA 610 Ca 0.17 -0.51 0.00 0.00 0.00 0.00 0.00 54.91 54.57 3kur h ALA 610 Cb 0.33 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 18.00 3kur h ALA 610 CO 0.00 0.68 0.49 0.28 0.00 0.00 0.00 179.25 180.71 3kur h VAL 611 N 0.55 1.21 -0.31 0.00 2.07 -0.27 -0.44 116.25 119.06 3kur h VAL 611 Ca 0.01 -0.44 -0.05 0.00 0.82 0.00 0.00 66.70 67.04 3kur h VAL 611 Cb 1.11 0.10 -0.02 0.00 -1.52 0.00 0.00 31.29 30.96 3kur h VAL 611 CO 0.11 0.22 -0.02 0.00 0.02 0.00 0.00 177.57 177.89 3kur h ALA 612 N 1.26 1.38 0.26 1.67 0.00 -0.60 -1.01 119.26 122.23 3kur h ALA 612 Ca 0.28 -0.20 -0.00 0.00 0.00 0.00 0.00 54.91 54.99 3kur h ALA 612 Cb -0.07 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 3kur h ALA 612 CO -0.06 0.43 -0.20 0.28 0.00 0.00 0.00 179.25 179.70 3kur h VAL 613 N 0.46 0.57 0.00 0.00 2.07 -0.01 -2.39 116.25 116.95 3kur h VAL 613 Ca 0.10 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.62 3kur h VAL 613 Cb 0.34 0.57 -0.00 0.00 -1.52 0.00 0.00 31.29 30.68 3kur h VAL 613 CO 0.01 0.00 -0.00 -0.07 0.02 0.00 0.00 177.57 177.53 3kur h LEU 614 N -0.47 0.00 0.00 2.57 3.38 -0.32 -3.51 115.31 116.95 3kur h LEU 614 Ca -0.02 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.95 3kur h LEU 614 Cb 0.41 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.16 3kur h LEU 614 CO -0.01 0.00 0.00 0.00 0.09 0.00 0.00 178.44 178.53