#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2knj n HIS 2 N 0.00 -0.27 -0.08 -1.40 -0.00 -1.21 -4.91 115.22 107.34 2knj n HIS 2 Ca 0.00 0.00 -0.11 0.00 0.46 0.00 0.00 57.72 58.07 2knj n HIS 2 Cb 0.00 -2.13 -0.05 0.00 -0.12 0.00 0.00 29.99 27.69 2knj n HIS 2 CO 0.00 0.00 0.00 0.94 0.46 0.00 0.00 176.34 177.74 2knj n GLN 3 N -2.21 0.49 -1.95 1.57 7.27 -1.26 -4.90 117.38 116.40 2knj n GLN 3 Ca -0.10 0.52 -0.01 0.00 0.07 0.00 0.00 57.00 57.48 2knj n GLN 3 Cb 0.48 -1.69 0.05 0.00 2.41 0.00 0.00 30.24 31.49 2knj n GLN 3 CO 0.00 0.00 0.00 -1.91 0.07 0.00 0.00 177.06 175.22 2knj n GLU 4 N -4.54 0.58 0.00 3.69 2.13 -1.26 -5.03 120.64 116.20 2knj n GLU 4 Ca -0.17 -0.53 0.00 0.00 0.66 0.00 0.00 57.16 57.12 2knj n GLU 4 Cb 0.42 0.21 0.00 0.00 0.27 0.00 0.00 31.44 32.34 2knj n GLU 4 CO 0.00 0.00 0.00 -0.11 -0.41 0.00 0.00 177.13 176.61 2knj n LEU 5 N -0.66 0.00 0.00 4.31 7.94 -1.26 -3.25 117.00 124.09 2knj n LEU 5 Ca -0.08 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.82 2knj n LEU 5 Cb 0.66 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.61 2knj n LEU 5 CO -0.07 0.00 0.00 0.00 -1.11 0.00 0.00 177.39 176.21 2knj n THR 7 N 0.00 1.03 -3.76 0.00 -2.24 -1.20 -4.83 114.28 103.28 2knj n THR 7 Ca 0.00 0.32 -0.24 0.00 -2.27 0.00 0.00 64.05 61.86 2knj n THR 7 Cb 0.00 -1.55 0.03 0.00 -2.10 0.00 0.00 70.33 66.71 2knj n THR 7 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 2knj n LYS 8 N -3.39 -5.20 -0.95 -0.78 4.76 -1.26 -1.98 118.16 109.36 2knj n LYS 8 Ca -0.01 0.62 0.12 0.00 -2.87 0.00 0.00 58.31 56.17 2knj n LYS 8 Cb 0.04 -5.29 -0.05 0.00 -1.84 0.00 0.00 35.03 27.89 2knj n LYS 8 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 2knj n GLY 9 N -1.63 -2.46 0.28 0.72 0.00 -1.26 -2.22 105.19 98.62 2knj n GLY 9 Ca -0.19 -1.23 0.18 0.00 0.00 0.00 0.00 46.02 44.78 2knj n GLY 9 CO 0.00 0.00 0.00 1.29 0.00 0.00 0.00 173.32 174.61 2knj h ASP 10 N -0.92 0.00 0.43 1.61 2.03 -1.98 -2.20 116.42 115.39 2knj h ASP 10 Ca -0.06 0.00 -0.01 0.00 -0.73 0.00 0.00 57.03 56.23 2knj h ASP 10 Cb 0.90 0.00 -0.02 0.00 -0.83 0.00 0.00 39.33 39.37 2knj h ASP 10 CO 0.03 0.00 -0.48 0.44 -1.03 0.00 0.00 179.24 178.20 2knj h ASP 11 N 0.00 -1.34 0.84 4.15 3.32 -1.88 -0.46 116.42 121.06 2knj h ASP 11 Ca 0.00 0.11 -0.15 0.00 0.02 0.00 0.00 57.03 57.01 2knj h ASP 11 Cb 0.37 0.45 -0.02 0.00 0.22 0.00 0.00 39.33 40.35 2knj h ASP 11 CO 0.00 -0.62 -0.72 0.00 -1.72 0.00 0.00 179.24 176.18 2knj h ALA 12 N -0.91 0.73 0.00 3.45 0.00 -1.20 -1.08 119.26 120.25 2knj h ALA 12 Ca -0.05 -0.65 -0.03 0.00 0.00 0.00 0.00 54.91 54.17 2knj h ALA 12 Cb 0.81 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 18.48 2knj h ALA 12 CO -0.09 0.90 -0.15 1.37 0.00 0.00 0.00 179.25 181.28 2knj h LEU 13 N 0.00 0.00 0.00 0.00 8.10 -0.76 0.36 115.31 123.01 2knj h LEU 13 Ca -0.01 0.00 -0.25 0.00 0.11 0.00 0.00 57.88 57.74 2knj h LEU 13 Cb 1.33 0.00 -0.04 0.00 -0.44 0.00 0.00 40.66 41.51 2knj h LEU 13 CO 0.09 0.15 -1.42 0.58 -4.11 0.00 0.00 178.44 173.73 2knj h VAL 14 N 0.00 1.06 0.12 0.15 2.07 -0.90 0.24 116.25 118.98 2knj h VAL 14 Ca -0.00 -2.81 -0.01 0.00 0.82 0.00 0.00 66.70 64.70 2knj h VAL 14 Cb 0.73 2.50 0.00 0.00 -1.52 0.00 0.00 31.29 33.00 2knj h VAL 14 CO 0.02 0.60 -0.06 0.74 0.02 0.00 0.00 177.57 178.89 2knj h THR 15 N 0.00 0.97 -0.41 2.57 2.02 -0.68 0.26 112.91 117.64 2knj h THR 15 Ca -0.18 -0.35 -0.03 0.00 0.77 0.00 0.00 66.41 66.61 2knj h THR 15 Cb 1.87 1.20 -0.02 0.00 -1.74 0.00 0.00 68.15 69.45 2knj h THR 15 CO 0.09 0.09 0.12 -0.33 0.37 0.00 0.00 175.52 175.86 2knj h GLU 16 N -0.33 0.60 -0.59 6.66 5.08 -0.38 -1.52 114.58 124.10 2knj h GLU 16 Ca -0.02 -0.09 0.10 0.00 -1.00 0.00 0.00 59.36 58.35 2knj h GLU 16 Cb 0.27 -0.11 -0.08 0.00 0.50 0.00 0.00 28.75 29.33 2knj h GLU 16 CO 0.03 0.53 0.18 -0.07 -1.00 0.00 0.00 179.01 178.68 2knj h LEU 17 N 0.59 0.12 -1.33 1.33 3.38 -0.00 0.70 115.31 120.10 2knj h LEU 17 Ca 0.14 0.09 -0.03 0.00 0.09 0.00 0.00 57.88 58.17 2knj h LEU 17 Cb 0.19 0.10 -0.02 0.00 0.09 0.00 0.00 40.66 41.02 2knj h LEU 17 CO -0.01 0.08 0.15 -0.08 0.09 0.00 0.00 178.44 178.67 2knj h GLU 18 N 0.33 0.60 -0.01 1.13 4.57 0.26 0.16 114.58 121.62 2knj h GLU 18 Ca 0.30 -0.09 0.00 0.00 -1.18 0.00 0.00 59.36 58.39 2knj h GLU 18 Cb 0.40 -0.11 0.00 0.00 -0.16 0.00 0.00 28.75 28.88 2knj h GLU 18 CO -0.34 0.52 -0.05 0.00 -1.18 0.00 0.00 179.01 177.96 2knj n ILE 20 N -0.23 1.60 1.00 0.00 5.41 0.22 -3.92 119.36 123.45 2knj n ILE 20 Ca 0.18 -0.60 0.13 0.00 1.00 0.00 0.00 62.75 63.46 2knj n ILE 20 Cb 0.31 -1.55 0.38 0.00 -0.71 0.00 0.00 39.64 38.07 2knj n ILE 20 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 176.55 177.09 2knj n ARG 21 N -3.37 0.00 0.00 0.38 1.74 0.43 -4.02 116.66 111.82 2knj n ARG 21 Ca -0.41 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 56.67 2knj n ARG 21 Cb 1.01 -1.50 0.00 0.00 -1.02 0.00 0.00 32.46 30.95 2knj n ARG 21 CO 0.00 0.00 0.00 1.47 -1.52 0.00 0.00 177.63 177.58 2knj n LEU 22 N -1.50 0.40 0.00 0.55 -0.00 -0.77 -4.73 117.00 110.94 2knj n LEU 22 Ca 0.06 -0.20 0.00 0.00 -0.00 0.00 0.00 56.01 55.87 2knj n LEU 22 Cb 0.34 -0.20 0.00 0.00 -0.00 0.00 0.00 43.42 43.56 2knj n LEU 22 CO 0.32 0.10 0.00 -1.14 -0.00 0.00 0.00 177.39 176.67 2knj n ARG 23 N 0.15 0.00 0.00 1.47 0.63 -1.26 -4.82 116.66 112.83 2knj n ARG 23 Ca 0.00 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.93 2knj n ARG 23 Cb 0.10 -1.69 0.00 0.00 0.45 0.00 0.00 32.46 31.32 2knj n ARG 23 CO 0.00 0.00 0.00 -0.89 -2.51 0.00 0.00 177.63 174.23 2knj n ILE 24 N -1.02 0.00 0.00 5.15 5.41 -1.26 -4.65 119.36 122.99 2knj n ILE 24 Ca 0.00 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.75 2knj n ILE 24 Cb 0.00 0.00 0.00 0.00 -0.71 0.00 0.00 39.64 38.93 2knj n ILE 24 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 176.55 176.31 2knj n SER 25 N 9.44 0.00 -3.75 4.38 2.88 -1.26 -4.80 113.62 120.50 2knj n SER 25 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 2knj n SER 25 Cb 0.00 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.46 2knj n SER 25 CO 0.00 0.00 0.00 -2.65 -1.23 0.00 0.00 175.04 171.16 2knj n PRO 26 N 0.00 0.48 0.00 -1.46 -0.02 -1.26 -4.79 135.00 127.96 2knj n PRO 26 Ca 0.00 0.00 0.06 0.00 -2.02 0.00 0.00 63.50 61.54 2knj n PRO 26 Cb 0.00 0.00 0.34 0.00 -0.02 0.00 0.00 33.50 33.82 2knj n PRO 26 CO 0.00 0.00 0.00 -1.91 1.98 0.00 0.00 175.50 175.57 2knj n GLU 27 N -0.35 0.34 -0.23 -0.52 2.13 -1.26 -4.02 120.64 116.74 2knj n GLU 27 Ca 0.00 0.02 -0.01 0.00 0.66 0.00 0.00 57.16 57.83 2knj n GLU 27 Cb 0.00 -1.50 0.02 0.00 0.27 0.00 0.00 31.44 30.23 2knj n GLU 27 CO 0.00 0.00 0.00 -2.37 -0.41 0.00 0.00 177.13 174.35 2knj n THR 28 N -1.03 -0.31 0.24 6.31 5.66 -1.26 -0.72 114.28 123.17 2knj n THR 28 Ca 0.08 1.39 -0.15 0.00 -3.05 0.00 0.00 64.05 62.32 2knj n THR 28 Cb 0.04 -1.83 -0.08 0.00 -1.55 0.00 0.00 70.33 66.91 2knj n THR 28 CO 0.00 0.00 0.00 0.78 -3.05 0.00 0.00 175.07 172.80 2knj h ASN 29 N 0.00 -0.47 0.28 1.09 -0.26 -1.83 -1.15 115.58 113.24 2knj h ASN 29 Ca 0.20 -0.02 -0.01 0.00 -0.56 0.00 0.00 56.30 55.92 2knj h ASN 29 Cb 0.35 0.12 0.00 0.00 -1.06 0.00 0.00 38.32 37.74 2knj h ASN 29 CO -0.59 -0.29 -0.13 0.00 -1.06 0.00 0.00 177.43 175.36 2knj h ALA 30 N -0.03 -0.37 0.16 -0.83 0.00 -1.56 -1.23 119.26 115.40 2knj h ALA 30 Ca -0.06 -0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.66 2knj h ALA 30 Cb 0.45 0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.39 2knj h ALA 30 CO 0.09 -0.53 -0.08 0.00 0.00 0.00 0.00 179.25 178.73 2knj h ALA 31 N -0.14 -0.22 -0.02 0.00 0.00 -0.94 -1.94 119.26 116.00 2knj h ALA 31 Ca -0.04 -0.13 -0.05 0.00 0.00 0.00 0.00 54.91 54.69 2knj h ALA 31 Cb 0.49 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.36 2knj h ALA 31 CO 0.06 -0.52 -0.22 0.74 0.00 0.00 0.00 179.25 179.31 2knj h PHE 32 N -0.42 0.03 0.10 0.00 0.04 -1.33 -0.55 116.94 114.81 2knj h PHE 32 Ca -0.02 -0.00 0.01 0.00 2.80 0.00 0.00 57.97 60.76 2knj h PHE 32 Cb 0.33 -0.01 -0.02 0.00 2.20 0.00 0.00 35.95 38.45 2knj h PHE 32 CO -0.01 0.25 -0.16 0.22 -0.60 0.00 0.00 178.31 178.01 2knj h ASP 33 N 0.03 -0.46 1.51 2.17 1.82 -0.47 1.00 116.42 122.03 2knj h ASP 33 Ca 0.00 0.05 -0.05 0.00 -0.39 0.00 0.00 57.03 56.64 2knj h ASP 33 Cb 0.41 0.17 -0.01 0.00 0.68 0.00 0.00 39.33 40.58 2knj h ASP 33 CO 0.03 -0.24 -0.25 -0.55 -1.61 0.00 0.00 179.24 176.62 2knj h ASN 34 N -0.32 0.00 0.37 2.28 -1.07 -1.41 -1.09 115.58 114.34 2knj h ASN 34 Ca 0.02 0.00 -0.02 0.00 0.07 0.00 0.00 56.30 56.38 2knj h ASN 34 Cb 0.34 0.00 0.00 0.00 -2.07 0.00 0.00 38.32 36.59 2knj h ASN 34 CO -0.09 0.25 -0.18 0.00 0.07 0.00 0.00 177.43 177.48 2knj h ALA 35 N 1.75 -0.50 0.00 4.14 0.00 -0.30 -2.18 119.26 122.16 2knj h ALA 35 Ca -0.00 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.73 2knj h ALA 35 Cb 1.08 0.19 0.00 0.00 0.00 0.00 0.00 17.79 19.06 2knj h ALA 35 CO 0.03 -0.53 0.00 0.28 0.00 0.00 0.00 179.25 179.04 2knj h VAL 36 N -1.01 0.00 0.17 0.00 2.07 0.94 0.11 116.25 118.53 2knj h VAL 36 Ca -0.05 -0.22 -0.00 0.00 0.82 0.00 0.00 66.70 67.24 2knj h VAL 36 Cb 0.51 1.12 -0.01 0.00 -1.52 0.00 0.00 31.29 31.40 2knj h VAL 36 CO 0.08 0.00 -0.12 1.56 0.02 0.00 0.00 177.57 179.11 2knj h GLN 37 N 0.00 -0.28 0.32 1.57 4.20 -1.07 0.38 115.11 120.23 2knj h GLN 37 Ca 0.00 0.02 -0.01 0.00 0.06 0.00 0.00 58.65 58.72 2knj h GLN 37 Cb 0.24 0.06 -0.01 0.00 0.30 0.00 0.00 27.48 28.07 2knj h GLN 37 CO 0.00 -0.19 -0.30 1.96 -0.67 0.00 0.00 178.83 179.63 2knj h GLN 38 N -0.29 -0.59 0.00 1.46 4.20 -0.13 -2.84 115.11 116.91 2knj h GLN 38 Ca -0.01 0.04 -0.02 0.00 0.06 0.00 0.00 58.65 58.72 2knj h GLN 38 Cb 0.26 0.13 -0.00 0.00 0.30 0.00 0.00 27.48 28.17 2knj h GLN 38 CO -0.00 -0.40 -0.09 1.37 -0.67 0.00 0.00 178.83 179.05 2knj h LEU 39 N -0.62 0.00 0.55 1.46 -0.00 -1.49 -3.45 115.31 111.76 2knj h LEU 39 Ca -0.04 0.00 -0.41 0.00 -0.00 0.00 0.00 57.88 57.43 2knj h LEU 39 Cb 0.53 0.00 0.08 0.00 -0.00 0.00 0.00 40.66 41.26 2knj h LEU 39 CO -0.02 0.09 -0.63 -3.20 -0.00 0.00 0.00 178.44 174.68 2knj n ASN 40 N -4.27 -6.17 0.00 0.17 5.15 0.13 -4.85 115.26 105.43 2knj n ASN 40 Ca -0.03 -0.35 0.09 0.00 -0.60 0.00 0.00 54.58 53.69 2knj n ASN 40 Cb 0.17 -4.95 0.45 0.00 -0.53 0.00 0.00 39.78 34.91 2knj n ASN 40 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 2knj n LEU 42 N -1.34 0.00 -4.85 0.00 7.94 -1.26 -4.76 117.00 112.72 2knj n LEU 42 Ca 0.08 0.00 -0.33 0.00 -1.11 0.00 0.00 56.01 54.64 2knj n LEU 42 Cb 0.17 0.00 -0.06 0.00 0.53 0.00 0.00 43.42 44.06 2knj n LEU 42 CO 0.15 0.00 0.31 0.54 -1.11 0.00 0.00 177.39 177.28 2knj s ASN 43 N 0.00 6.78 0.00 1.96 6.03 -1.26 -4.95 114.94 123.50 2knj s ASN 43 Ca 0.00 1.14 0.25 0.00 -1.03 0.00 0.00 52.86 53.22 2knj s ASN 43 Cb 0.00 -2.31 1.31 0.00 -3.03 0.00 0.00 41.25 37.22 2knj s ASN 43 CO 0.00 -0.05 1.85 0.54 -2.03 0.00 0.00 177.10 177.41 2knj n ARG 44 N 0.15 0.42 0.20 3.55 3.00 -1.26 -3.30 116.66 119.42 2knj n ARG 44 Ca -0.00 0.04 -0.13 0.00 -0.01 0.00 0.00 57.85 57.75 2knj n ARG 44 Cb 0.52 -1.50 -0.08 0.00 0.00 0.00 0.00 32.46 31.41 2knj n ARG 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 2knj h ALA 45 N 3.25 -0.53 -0.61 7.54 0.00 -1.92 0.18 119.26 127.17 2knj h ALA 45 Ca 0.00 -0.19 0.10 0.00 0.00 0.00 0.00 54.91 54.82 2knj h ALA 45 Cb 0.20 0.21 -0.07 0.00 0.00 0.00 0.00 17.79 18.12 2knj h ALA 45 CO 0.00 -0.62 0.21 0.00 0.00 0.00 0.00 179.25 178.84 2knj h ALA 47 N 1.43 -0.86 -0.94 0.00 0.00 -1.56 -0.98 119.26 116.34 2knj h ALA 47 Ca 0.31 -0.07 0.03 0.00 0.00 0.00 0.00 54.91 55.18 2knj h ALA 47 Cb 0.40 0.56 -0.05 0.00 0.00 0.00 0.00 17.79 18.69 2knj h ALA 47 CO -0.32 -0.90 0.62 1.88 0.00 0.00 0.00 179.25 180.53 2knj h TYR 48 N -0.42 1.15 -0.24 0.00 0.05 -0.42 -1.98 116.97 115.11 2knj h TYR 48 Ca -0.02 0.03 -0.09 0.00 0.05 0.00 0.00 58.73 58.70 2knj h TYR 48 Cb 0.38 -0.39 -0.01 0.00 1.01 0.00 0.00 36.73 37.72 2knj h TYR 48 CO -0.25 0.68 -0.25 -0.09 -1.05 0.00 0.00 178.16 177.20 2knj h ARG 49 N 1.20 0.46 0.09 4.88 2.43 -0.39 0.50 114.38 123.55 2knj h ARG 49 Ca 0.37 -0.17 -0.26 0.00 -0.81 0.00 0.00 59.98 59.11 2knj h ARG 49 Cb -0.01 -0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 29.50 2knj h ARG 49 CO -0.11 0.68 -1.24 -0.22 -1.51 0.00 0.00 179.97 177.57 2knj h LYS 50 N 0.41 0.19 -0.45 0.20 3.64 -0.63 0.93 116.57 120.86 2knj h LYS 50 Ca 0.06 -0.32 -0.10 0.00 -1.27 0.00 0.00 60.65 59.02 2knj h LYS 50 Cb 0.66 0.12 -0.02 0.00 -0.41 0.00 0.00 32.23 32.58 2knj h LYS 50 CO 0.05 1.12 -0.14 1.98 -2.27 0.00 0.00 179.45 180.19 2knj h MET 51 N 0.05 0.84 -0.29 1.90 4.05 -1.24 0.63 114.93 120.86 2knj h MET 51 Ca -0.12 -0.30 -0.15 0.00 -0.28 0.00 0.00 59.70 58.85 2knj h MET 51 Cb 1.93 -0.06 -0.01 0.00 -0.80 0.00 0.00 31.60 32.66 2knj h MET 51 CO 0.17 0.93 -0.41 0.00 0.23 0.00 0.00 176.91 177.83 2knj h ALA 53 N 0.97 0.18 0.00 0.00 0.00 -0.61 -1.43 119.26 118.37 2knj h ALA 53 Ca 0.04 -0.28 0.00 0.00 0.00 0.00 0.00 54.91 54.68 2knj h ALA 53 Cb 0.95 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.70 2knj h ALA 53 CO 0.09 -0.01 0.00 -2.37 0.00 0.00 0.00 179.25 176.96 2knj n THR 54 N -4.65 0.00 0.00 0.00 5.66 0.40 -3.32 114.28 112.37 2knj n THR 54 Ca -0.06 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 60.94 2knj n THR 54 Cb 0.30 -0.20 0.00 0.00 -1.55 0.00 0.00 70.33 68.88 2knj n THR 54 CO 0.00 0.00 0.00 -0.46 -3.05 0.00 0.00 175.07 171.56 2knj n ASN 55 N -3.18 0.00 0.00 1.09 6.94 0.19 -4.79 115.26 115.51 2knj n ASN 55 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 54.58 54.56 2knj n ASN 55 Cb 0.00 0.00 0.00 0.00 -2.36 0.00 0.00 39.78 37.42 2knj n ASN 55 CO 0.00 0.00 0.00 -3.20 -1.03 0.00 0.00 177.26 173.03 2knj n ASN 56 N 0.00 0.00 0.30 0.53 5.15 -1.26 -4.01 115.26 115.97 2knj n ASN 56 Ca 0.00 0.00 0.19 0.00 -0.60 0.00 0.00 54.58 54.17 2knj n ASN 56 Cb 0.00 0.00 1.01 0.00 -0.53 0.00 0.00 39.78 40.26 2knj n ASN 56 CO 0.00 0.00 0.00 0.25 1.40 0.00 0.00 177.26 178.91 2knj h LEU 57 N 0.00 0.00 -1.23 1.20 5.85 -1.89 -3.03 115.31 116.22 2knj h LEU 57 Ca 0.00 0.00 -0.07 0.00 0.84 0.00 0.00 57.88 58.65 2knj h LEU 57 Cb 0.00 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.02 2knj h LEU 57 CO 0.00 0.00 -0.32 1.05 -0.34 0.00 0.00 178.44 178.83 2knj h GLU 58 N 0.00 0.00 -0.04 1.25 -0.00 -1.92 -3.30 114.58 110.58 2knj h GLU 58 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.36 2knj h GLU 58 Cb 0.15 0.00 -0.01 0.00 -0.00 0.00 0.00 28.75 28.90 2knj h GLU 58 CO 0.00 0.32 -0.04 1.96 -0.00 0.00 0.00 179.01 181.25 2knj h GLN 59 N 0.00 -0.02 0.00 1.06 4.20 -1.89 0.21 115.11 118.67 2knj h GLN 59 Ca -0.00 0.00 -0.03 0.00 0.06 0.00 0.00 58.65 58.68 2knj h GLN 59 Cb 0.72 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.50 2knj h GLN 59 CO 0.04 -0.01 -0.17 0.00 -0.67 0.00 0.00 178.83 178.01 2knj h ALA 60 N -1.12 0.03 -0.89 3.87 0.00 -1.85 -2.67 119.26 116.63 2knj h ALA 60 Ca 0.01 -0.47 0.23 0.00 0.00 0.00 0.00 54.91 54.68 2knj h ALA 60 Cb 0.04 0.11 -0.16 0.00 0.00 0.00 0.00 17.79 17.78 2knj h ALA 60 CO -0.05 0.11 0.08 0.00 0.00 0.00 0.00 179.25 179.39 2knj h MET 61 N -1.00 0.08 -0.03 0.00 -0.00 -1.56 0.44 114.93 112.86 2knj h MET 61 Ca -0.04 -0.00 -0.16 0.00 -0.00 0.00 0.00 59.70 59.50 2knj h MET 61 Cb 0.78 -0.02 -0.01 0.00 -0.00 0.00 0.00 31.60 32.35 2knj h MET 61 CO -0.03 0.05 -0.69 0.66 -0.00 0.00 0.00 176.91 176.91 2knj h SER 62 N 0.09 0.17 -0.82 -0.10 4.64 -0.64 0.30 113.55 117.19 2knj h SER 62 Ca 0.54 -0.11 -0.02 0.00 -0.47 0.00 0.00 61.79 61.73 2knj h SER 62 Cb 1.07 -0.05 -0.04 0.00 -0.31 0.00 0.00 62.40 63.07 2knj h SER 62 CO -0.78 0.80 0.44 0.58 -0.87 0.00 0.00 176.83 177.00 2knj h VAL 63 N 0.10 1.24 0.00 0.95 2.07 -0.61 -3.37 116.25 116.63 2knj h VAL 63 Ca -0.01 -0.62 0.00 0.00 0.82 0.00 0.00 66.70 66.89 2knj h VAL 63 Cb 1.23 0.16 0.00 0.00 -1.52 0.00 0.00 31.29 31.15 2knj h VAL 63 CO 0.10 0.27 0.00 -1.22 0.02 0.00 0.00 177.57 176.75 2knj n TYR 64 N -4.39 0.00 -2.04 1.57 4.02 0.13 -4.92 117.16 111.54 2knj n TYR 64 Ca 0.08 0.00 -0.28 0.00 -0.01 0.00 0.00 57.90 57.69 2knj n TYR 64 Cb 0.10 -0.28 0.07 0.00 -0.02 0.00 0.00 39.34 39.20 2knj n TYR 64 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 176.86 175.26 2knj s PHE 65 N -1.08 3.05 0.39 -0.72 -0.12 0.10 -5.08 117.98 114.53 2knj s PHE 65 Ca 0.00 0.71 0.05 0.00 -0.05 0.00 0.00 56.93 57.64 2knj s PHE 65 Cb 0.00 -3.24 0.05 0.00 -0.63 0.00 0.00 43.02 39.20 2knj s PHE 65 CO 0.00 -1.45 0.44 0.25 -0.05 0.00 0.00 175.22 174.41 2knj n THR 66 N -3.06 0.00 -0.16 -4.49 -2.24 -1.26 -4.51 114.28 98.56 2knj n THR 66 Ca 0.07 -1.42 -0.07 0.00 -2.27 0.00 0.00 64.05 60.36 2knj n THR 66 Cb 0.60 -0.44 0.01 0.00 -2.10 0.00 0.00 70.33 68.40 2knj n THR 66 CO 0.00 0.00 0.00 -1.13 -0.57 0.00 0.00 175.07 173.37 2knj h ASN 67 N 0.24 0.55 0.60 3.42 -1.24 -1.98 -1.83 115.58 115.34 2knj h ASN 67 Ca -0.21 -0.03 -0.12 0.00 0.71 0.00 0.00 56.30 56.65 2knj h ASN 67 Cb 0.88 -0.14 -0.02 0.00 0.73 0.00 0.00 38.32 39.77 2knj h ASN 67 CO 0.32 0.41 -0.57 1.05 -1.29 0.00 0.00 177.43 177.35 2knj h GLU 68 N 0.64 0.00 -0.54 6.67 9.09 -1.98 -0.54 114.58 127.92 2knj h GLU 68 Ca 0.17 0.00 -0.00 0.00 0.05 0.00 0.00 59.36 59.58 2knj h GLU 68 Cb -0.05 0.00 -0.03 0.00 -1.65 0.00 0.00 28.75 27.02 2knj h GLU 68 CO -0.04 0.57 0.32 0.37 0.05 0.00 0.00 179.01 180.28 2knj h GLN 69 N 0.00 0.74 0.00 1.06 -0.00 -1.74 -1.21 115.11 113.96 2knj h GLN 69 Ca -0.01 -0.07 0.00 0.00 -0.00 0.00 0.00 58.65 58.58 2knj h GLN 69 Cb 1.02 -0.15 0.00 0.00 0.00 0.00 0.00 27.48 28.35 2knj h GLN 69 CO 0.07 0.54 -0.36 1.51 0.00 0.00 0.00 178.83 180.59 2knj n ILE 70 N -4.66 0.36 -0.07 2.39 0.13 -0.81 -1.77 119.36 114.93 2knj n ILE 70 Ca 0.03 -0.22 -0.10 0.00 -1.10 0.00 0.00 62.75 61.36 2knj n ILE 70 Cb 0.06 -0.26 -0.03 0.00 -0.84 0.00 0.00 39.64 38.56 2knj n ILE 70 CO 0.00 0.00 0.00 0.50 2.80 0.00 0.00 176.55 179.85 2knj h LYS 71 N 0.00 0.36 0.70 9.51 3.64 -0.51 0.30 116.57 130.58 2knj h LYS 71 Ca 0.00 -0.05 -0.03 0.00 -1.27 0.00 0.00 60.65 59.31 2knj h LYS 71 Cb 0.70 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.44 2knj h LYS 71 CO 0.00 0.34 -0.50 0.93 -2.27 0.00 0.00 179.45 177.95 2knj h GLU 72 N 0.28 -1.10 0.00 1.90 3.07 -1.01 -2.59 114.58 115.13 2knj h GLU 72 Ca 0.09 0.08 0.00 0.00 -0.50 0.00 0.00 59.36 59.02 2knj h GLU 72 Cb 0.09 0.25 0.00 0.00 -0.84 0.00 0.00 28.75 28.25 2knj h GLU 72 CO -0.01 -0.74 0.00 -0.89 -1.40 0.00 0.00 179.01 175.97 2knj n ILE 73 N -5.61 1.03 0.15 3.13 5.41 -0.73 0.73 119.36 123.48 2knj n ILE 73 Ca -0.14 0.48 -0.12 0.00 1.00 0.00 0.00 62.75 63.97 2knj n ILE 73 Cb 0.49 -1.43 -0.07 0.00 -0.71 0.00 0.00 39.64 37.92 2knj n ILE 73 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 176.55 177.00 2knj h HIS 74 N 0.00 -0.39 -0.16 1.39 3.86 -0.03 0.19 115.15 120.02 2knj h HIS 74 Ca 0.00 -0.01 -0.12 0.00 -1.16 0.00 0.00 60.37 59.08 2knj h HIS 74 Cb 0.17 0.13 -0.01 0.00 1.06 0.00 0.00 27.41 28.75 2knj h HIS 74 CO 0.00 -0.04 -0.44 0.22 0.86 0.00 0.00 177.93 178.53 2knj h ASP 75 N -0.89 0.41 -0.25 2.45 1.82 -0.97 -1.69 116.42 117.30 2knj h ASP 75 Ca -0.04 -0.18 -0.10 0.00 -0.39 0.00 0.00 57.03 56.31 2knj h ASP 75 Cb 0.52 -0.11 -0.02 0.00 0.68 0.00 0.00 39.33 40.40 2knj h ASP 75 CO 0.07 0.80 -0.18 0.00 -1.61 0.00 0.00 179.24 178.32 2knj h ALA 76 N 1.22 1.00 0.00 -0.78 0.00 0.43 0.26 119.26 121.40 2knj h ALA 76 Ca 0.02 -0.34 0.00 0.00 0.00 0.00 0.00 54.91 54.60 2knj h ALA 76 Cb 0.90 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.54 2knj h ALA 76 CO 0.08 0.59 -1.52 0.00 0.00 0.00 0.00 179.25 178.39 2knj n ALA 77 N -2.49 2.75 -0.08 0.00 0.00 0.67 -0.53 120.51 120.83 2knj n ALA 77 Ca 0.01 -0.40 -0.16 0.00 0.00 0.00 0.00 53.44 52.89 2knj n ALA 77 Cb 0.39 -0.91 -0.11 0.00 0.00 0.00 0.00 19.45 18.82 2knj n ALA 77 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 2knj h THR 78 N 0.00 1.26 -0.01 0.00 2.02 -1.28 -3.29 112.91 111.60 2knj h THR 78 Ca 0.00 -2.15 0.00 0.00 0.77 0.00 0.00 66.41 65.03 2knj h THR 78 Cb 0.98 2.58 0.00 0.00 -1.74 0.00 0.00 68.15 69.97 2knj h THR 78 CO 0.00 0.43 -0.40 0.00 0.37 0.00 0.00 175.52 175.91 2knj n ALA 79 N -3.01 3.40 -3.85 6.16 0.00 0.91 -4.58 120.51 119.55 2knj n ALA 79 Ca -0.19 -0.57 -0.27 0.00 0.00 0.00 0.00 53.44 52.41 2knj n ALA 79 Cb 0.53 -0.90 0.03 0.00 0.00 0.00 0.00 19.45 19.11 2knj n ALA 79 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2knj s ASP 81 N -3.64 3.99 0.00 0.00 1.01 -1.04 -4.90 116.67 112.08 2knj s ASP 81 Ca 0.46 -3.59 0.19 0.00 0.71 0.00 0.00 52.55 50.31 2knj s ASP 81 Cb -0.23 -1.34 1.11 0.00 1.01 0.00 0.00 42.92 43.48 2knj s ASP 81 CO 0.82 -0.12 1.72 -2.65 0.21 0.00 0.00 175.17 175.15 2knj n PRO 82 N 2.28 1.00 0.00 8.23 -0.02 -1.26 -0.74 135.00 144.49 2knj n PRO 82 Ca 0.21 -0.00 0.14 0.00 -2.02 0.00 0.00 63.50 61.83 2knj n PRO 82 Cb 0.38 -1.29 0.63 0.00 -0.02 0.00 0.00 33.50 33.20 2knj n PRO 82 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 2knj n GLU 83 N -0.79 0.18 -2.09 -0.52 -0.58 -1.26 -4.89 120.64 110.68 2knj n GLU 83 Ca 0.14 -0.02 -0.01 0.00 -0.42 0.00 0.00 57.16 56.86 2knj n GLU 83 Cb 0.06 -1.50 0.00 0.00 -0.57 0.00 0.00 31.44 29.44 2knj n GLU 83 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 2knj n ALA 84 N -1.40 -3.20 0.12 0.62 0.00 0.08 -5.02 120.51 111.71 2knj n ALA 84 Ca 0.10 0.29 -0.05 0.00 0.00 0.00 0.00 53.44 53.77 2knj n ALA 84 Cb 0.31 -0.68 -0.03 0.00 0.00 0.00 0.00 19.45 19.05 2knj n ALA 84 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 2knj h HIS 85 N 1.39 -0.33 0.00 0.00 2.76 -1.89 -3.43 115.15 113.65 2knj h HIS 85 Ca 0.00 -0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.16 2knj h HIS 85 Cb 0.07 0.11 0.00 0.00 1.55 0.00 0.00 27.41 29.14 2knj h HIS 85 CO 0.01 -0.20 -0.45 0.72 -1.30 0.00 0.00 177.93 176.71 2knj n HIS 86 N -4.11 0.00 -0.43 5.26 8.25 -1.26 -5.16 115.22 117.77 2knj n HIS 86 Ca -0.04 0.00 0.05 0.00 -0.26 0.00 0.00 57.72 57.47 2knj n HIS 86 Cb 0.14 0.00 -0.02 0.00 1.12 0.00 0.00 29.99 31.23 2knj n HIS 86 CO 0.00 0.00 0.00 0.39 0.64 0.00 0.00 176.34 177.37 2knj n GLU 87 N -0.72 -0.92 -3.24 -0.41 1.02 -1.26 -4.86 120.64 110.25 2knj n GLU 87 Ca 0.00 0.69 -0.24 0.00 -0.02 0.00 0.00 57.16 57.59 2knj n GLU 87 Cb 0.02 -1.10 -0.07 0.00 -0.02 0.00 0.00 31.44 30.27 2knj n GLU 87 CO 0.00 0.00 0.00 1.58 1.18 0.00 0.00 177.13 179.89 2knj n HIS 88 N -3.02 0.97 -3.30 -0.32 -0.00 -1.26 -4.80 115.22 103.49 2knj n HIS 88 Ca -0.01 -3.77 -0.45 0.00 -0.00 0.00 0.00 57.72 53.50 2knj n HIS 88 Cb 0.20 -0.42 -0.07 0.00 -0.00 0.00 0.00 29.99 29.70 2knj n HIS 88 CO 0.00 0.00 0.00 0.16 -0.00 0.00 0.00 176.34 176.50 2knj s ASP 89 N -1.75 6.17 0.00 0.26 -4.77 -1.26 -4.96 116.67 110.37 2knj s ASP 89 Ca 0.37 -1.33 0.00 0.00 -3.30 0.00 0.00 52.55 48.30 2knj s ASP 89 Cb 0.19 -2.22 0.00 0.00 -1.09 0.00 0.00 42.92 39.79 2knj s ASP 89 CO -0.08 -0.77 0.00 1.57 0.70 0.00 0.00 175.17 176.58