#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3knj s ASN 9 N 0.00 6.61 -0.13 0.55 0.01 -1.26 -5.01 114.94 115.72 3knj s ASN 9 Ca 0.00 2.66 -0.04 0.00 -0.71 0.00 0.00 52.86 54.76 3knj s ASN 9 Cb 0.00 -2.61 -0.04 0.00 0.41 0.00 0.00 41.25 39.01 3knj s ASN 9 CO 0.00 -0.76 0.03 -0.22 -1.51 0.00 0.00 177.10 174.64 3knj s LEU 10 N 0.23 3.72 -0.04 0.60 0.20 -1.26 -5.00 118.68 117.13 3knj s LEU 10 Ca 0.64 0.14 -0.01 0.00 0.69 0.00 0.00 54.13 55.58 3knj s LEU 10 Cb -0.43 -1.89 -0.04 0.00 -0.43 0.00 0.00 46.19 43.40 3knj s LEU 10 CO 0.39 0.30 2.37 -1.20 -0.29 0.00 0.00 176.35 177.92 3knj n SER 11 N 2.68 5.45 -0.00 3.68 7.64 -1.26 -3.00 113.62 128.81 3knj n SER 11 Ca -0.18 -2.50 0.06 0.00 1.01 0.00 0.00 58.87 57.26 3knj n SER 11 Cb 0.53 -1.19 -0.08 0.00 -1.01 0.00 0.00 64.21 62.47 3knj n SER 11 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3knj n ALA 12 N 1.60 3.24 0.29 -0.43 0.00 -1.26 -4.25 120.51 119.70 3knj n ALA 12 Ca 0.13 -0.33 0.18 0.00 0.00 0.00 0.00 53.44 53.43 3knj n ALA 12 Cb 0.60 -0.43 0.97 0.00 0.00 0.00 0.00 19.45 20.59 3knj n ALA 12 CO 0.00 0.00 0.00 1.37 0.00 0.00 0.00 177.50 178.87 3knj h LEU 13 N 0.00 0.00 -1.46 0.00 8.10 -1.98 0.73 115.31 120.71 3knj h LEU 13 Ca 0.00 0.00 -0.01 0.00 0.11 0.00 0.00 57.88 57.98 3knj h LEU 13 Cb 0.37 0.00 -0.02 0.00 -0.44 0.00 0.00 40.66 40.57 3knj h LEU 13 CO 0.00 0.00 0.18 0.50 -4.11 0.00 0.00 178.44 175.01 3knj h LYS 14 N 0.00 0.55 0.00 0.17 3.64 -1.86 0.46 116.57 119.53 3knj h LYS 14 Ca 0.00 -0.06 0.00 0.00 -1.27 0.00 0.00 60.65 59.32 3knj h LYS 14 Cb 0.15 -0.11 0.00 0.00 -0.41 0.00 0.00 32.23 31.86 3knj h LYS 14 CO 0.00 0.43 0.00 0.00 -2.27 0.00 0.00 179.45 177.61 3knj h ARG 15 N 0.55 0.00 0.00 1.90 2.47 0.19 0.32 114.38 119.81 3knj h ARG 15 Ca 0.14 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.86 3knj h ARG 15 Cb 0.07 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.39 3knj h ARG 15 CO -0.02 0.00 -0.80 1.58 0.56 0.00 0.00 179.97 181.29 3knj n HIS 16 N -3.00 0.12 0.12 3.04 -0.00 0.16 -1.16 115.22 114.49 3knj n HIS 16 Ca -0.02 0.03 0.11 0.00 0.46 0.00 0.00 57.72 58.30 3knj n HIS 16 Cb 0.10 -0.28 -0.03 0.00 -0.12 0.00 0.00 29.99 29.66 3knj n HIS 16 CO 0.00 0.00 0.00 0.54 0.46 0.00 0.00 176.34 177.34 3knj n ARG 17 N -1.69 0.59 -0.07 1.57 1.74 0.97 -2.74 116.66 117.04 3knj n ARG 17 Ca 0.04 0.06 -0.10 0.00 -0.77 0.00 0.00 57.85 57.07 3knj n ARG 17 Cb 0.37 -1.76 -0.08 0.00 -1.02 0.00 0.00 32.46 29.98 3knj n ARG 17 CO 0.00 0.00 0.00 1.96 -1.52 0.00 0.00 177.63 178.07 3knj h GLN 18 N 0.00 0.00 -0.28 5.56 4.20 -1.22 -3.24 115.11 120.13 3knj h GLN 18 Ca 0.00 0.00 0.03 0.00 0.06 0.00 0.00 58.65 58.74 3knj h GLN 18 Cb 0.98 0.00 -0.03 0.00 0.30 0.00 0.00 27.48 28.73 3knj h GLN 18 CO 0.00 0.61 -0.17 0.45 -0.67 0.00 0.00 178.83 179.05 3knj n SER 19 N -4.63 -0.30 0.20 1.46 2.88 -0.31 0.31 113.62 113.24 3knj n SER 19 Ca -0.11 0.57 -0.13 0.00 -1.33 0.00 0.00 58.87 57.87 3knj n SER 19 Cb 0.36 -0.10 -0.07 0.00 -0.75 0.00 0.00 64.21 63.65 3knj n SER 19 CO 0.00 0.00 0.00 -0.07 -1.23 0.00 0.00 175.04 173.74 3knj h LEU 20 N 0.00 -1.01 -0.77 2.46 3.38 -1.64 -1.19 115.31 116.54 3knj h LEU 20 Ca 0.04 0.08 0.10 0.00 0.09 0.00 0.00 57.88 58.19 3knj h LEU 20 Cb 0.11 0.33 -0.11 0.00 0.09 0.00 0.00 40.66 41.09 3knj h LEU 20 CO -0.26 -0.48 -0.37 0.29 0.09 0.00 0.00 178.44 177.71 3knj n LYS 21 N -4.60 -0.25 0.25 1.13 5.02 0.15 0.58 118.16 120.43 3knj n LYS 21 Ca -0.09 1.17 0.09 0.00 -2.02 0.00 0.00 58.31 57.47 3knj n LYS 21 Cb 0.33 -1.74 0.64 0.00 -0.02 0.00 0.00 35.03 34.24 3knj n LYS 21 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3knj h ARG 22 N 0.00 0.00 0.00 1.97 3.08 -0.76 -2.43 114.38 116.24 3knj h ARG 22 Ca 0.20 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.25 3knj h ARG 22 Cb 0.39 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.44 3knj h ARG 22 CO -0.75 0.11 0.00 -2.13 -1.07 0.00 0.00 179.97 176.14 3knj n ARG 23 N -4.12 0.00 -0.36 0.04 0.63 0.20 -2.61 116.66 110.44 3knj n ARG 23 Ca -0.02 0.14 -0.09 0.00 -0.92 0.00 0.00 57.85 56.95 3knj n ARG 23 Cb 0.20 -1.09 -0.08 0.00 0.45 0.00 0.00 32.46 31.93 3knj n ARG 23 CO 0.00 0.00 0.00 -0.11 -2.51 0.00 0.00 177.63 175.01 3knj n LEU 24 N -0.93 -0.90 -0.02 6.15 -0.00 -1.15 -0.48 117.00 119.67 3knj n LEU 24 Ca 0.00 1.61 -0.01 0.00 -0.00 0.00 0.00 56.01 57.62 3knj n LEU 24 Cb 0.00 -0.25 -0.01 0.00 -0.00 0.00 0.00 43.42 43.17 3knj n LEU 24 CO 0.00 -1.28 0.47 -1.14 -0.00 0.00 0.00 177.39 175.44 3knj n ARG 25 N -4.94 -0.02 0.19 1.96 0.63 -0.91 -0.38 116.66 113.18 3knj n ARG 25 Ca 0.02 0.98 0.05 0.00 -0.92 0.00 0.00 57.85 57.98 3knj n ARG 25 Cb 0.22 -1.46 0.36 0.00 0.45 0.00 0.00 32.46 32.03 3knj n ARG 25 CO 0.00 0.00 0.00 -2.95 -2.51 0.00 0.00 177.63 172.17 3knj h ASN 26 N 0.00 0.00 -0.49 6.15 -0.00 -1.24 -1.66 115.58 118.33 3knj h ASN 26 Ca 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 56.30 56.31 3knj h ASN 26 Cb 0.02 0.00 -0.02 0.00 -0.00 0.00 0.00 38.32 38.32 3knj h ASN 26 CO -0.05 0.37 0.31 0.50 -0.00 0.00 0.00 177.43 178.55 3knj h LYS 27 N 0.00 0.66 0.55 4.14 3.11 0.62 0.80 116.57 126.44 3knj h LYS 27 Ca -0.00 -0.05 -0.03 0.00 -2.81 0.00 0.00 60.65 57.76 3knj h LYS 27 Cb 0.83 -0.14 0.01 0.00 -1.00 0.00 0.00 32.23 31.92 3knj h LYS 27 CO 0.05 0.46 -0.26 0.00 -2.81 0.00 0.00 179.45 176.89 3knj h ALA 28 N 1.16 -0.75 0.00 5.00 0.00 -0.58 0.34 119.26 124.42 3knj h ALA 28 Ca 0.18 -0.16 0.00 0.00 0.00 0.00 0.00 54.91 54.93 3knj h ALA 28 Cb -0.03 0.28 0.00 0.00 0.00 0.00 0.00 17.79 18.04 3knj h ALA 28 CO -0.04 -0.70 0.00 0.36 0.00 0.00 0.00 179.25 178.88 3knj n LYS 29 N -5.18 0.12 0.00 0.00 2.85 -0.64 -0.22 118.16 115.09 3knj n LYS 29 Ca -0.09 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 57.17 3knj n LYS 29 Cb 0.29 -1.42 0.00 0.00 -0.65 0.00 0.00 35.03 33.25 3knj n LYS 29 CO 0.00 0.00 0.00 1.17 -0.05 0.00 0.00 177.40 178.52 3knj n LYS 30 N -0.92 0.00 -0.33 -1.58 0.00 0.28 -4.27 118.16 111.34 3knj n LYS 30 Ca 0.02 0.16 -0.09 0.00 0.00 0.00 0.00 58.31 58.41 3knj n LYS 30 Cb 0.01 -0.57 -0.08 0.00 0.00 0.00 0.00 35.03 34.39 3knj n LYS 30 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.40 176.27 3knj n SER 31 N -1.82 -0.84 -0.13 3.14 3.41 0.11 -0.05 113.62 117.43 3knj n SER 31 Ca 0.00 1.44 -0.02 0.00 -0.26 0.00 0.00 58.87 60.02 3knj n SER 31 Cb 0.00 -0.19 -0.02 0.00 -0.26 0.00 0.00 64.21 63.74 3knj n SER 31 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3knj n ALA 32 N -3.37 -0.15 -0.13 7.33 0.00 0.69 -0.54 120.51 124.34 3knj n ALA 32 Ca 0.02 0.29 0.00 0.00 0.00 0.00 0.00 53.44 53.75 3knj n ALA 32 Cb 0.21 -0.08 0.00 0.00 0.00 0.00 0.00 19.45 19.57 3knj n ALA 32 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.50 176.61 3knj n ILE 33 N -4.43 0.00 -0.33 0.00 2.08 0.92 -2.16 119.36 115.44 3knj n ILE 33 Ca 0.02 1.44 -0.05 0.00 0.56 0.00 0.00 62.75 64.71 3knj n ILE 33 Cb 0.10 -2.05 -0.03 0.00 -0.75 0.00 0.00 39.64 36.92 3knj n ILE 33 CO 0.00 0.00 0.00 0.29 0.56 0.00 0.00 176.55 177.40 3knj n LYS 34 N -2.54 -0.28 -0.07 0.38 5.02 0.30 -0.48 118.16 120.49 3knj n LYS 34 Ca 0.00 1.24 -0.07 0.00 -2.02 0.00 0.00 58.31 57.46 3knj n LYS 34 Cb 0.00 -1.84 -0.01 0.00 -0.02 0.00 0.00 35.03 33.17 3knj n LYS 34 CO 0.00 0.00 0.00 1.79 -0.52 0.00 0.00 177.40 178.67 3knj h THR 35 N 0.00 0.68 -0.84 -0.18 1.35 -1.30 0.38 112.91 113.00 3knj h THR 35 Ca 0.20 0.00 -0.02 0.00 -0.55 0.00 0.00 66.41 66.05 3knj h THR 35 Cb 0.41 0.68 -0.04 0.00 -1.73 0.00 0.00 68.15 67.46 3knj h THR 35 CO -0.79 0.00 0.46 -0.07 -0.25 0.00 0.00 175.52 174.87 3knj h LEU 36 N -0.03 1.05 -1.35 3.87 -0.00 -0.64 0.77 115.31 118.98 3knj h LEU 36 Ca 0.14 -0.10 0.02 0.00 -0.00 0.00 0.00 57.88 57.94 3knj h LEU 36 Cb 0.24 -0.27 -0.04 0.00 -0.00 0.00 0.00 40.66 40.60 3knj h LEU 36 CO -0.31 0.84 0.45 0.28 -0.00 0.00 0.00 178.44 179.70 3knj h SER 37 N 1.17 0.75 1.32 -0.43 0.02 0.37 -0.20 113.55 116.54 3knj h SER 37 Ca 0.30 -0.02 -0.14 0.00 -0.84 0.00 0.00 61.79 61.09 3knj h SER 37 Cb 0.03 -0.18 -0.02 0.00 0.14 0.00 0.00 62.40 62.37 3knj h SER 37 CO -0.05 0.53 -0.68 0.11 -1.14 0.00 0.00 176.83 175.60 3knj h LYS 38 N 0.88 0.00 0.00 3.45 1.57 0.12 -2.77 116.57 119.81 3knj h LYS 38 Ca 0.26 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.04 3knj h LYS 38 Cb -0.04 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.27 3knj h LYS 38 CO -0.06 0.64 0.00 1.17 -0.57 0.00 0.00 179.45 180.62 3knj n LYS 39 N -3.25 0.07 0.00 3.15 4.81 0.25 -2.83 118.16 120.37 3knj n LYS 39 Ca 0.01 0.15 0.00 0.00 -0.87 0.00 0.00 58.31 57.59 3knj n LYS 39 Cb 0.80 -1.50 0.00 0.00 0.02 0.00 0.00 35.03 34.35 3knj n LYS 39 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 3knj n ALA 40 N -1.45 0.00 0.07 3.14 0.00 -0.46 -4.10 120.51 117.71 3knj n ALA 40 Ca 0.06 -0.11 0.00 0.00 0.00 0.00 0.00 53.44 53.40 3knj n ALA 40 Cb 0.21 0.00 0.02 0.00 0.00 0.00 0.00 19.45 19.68 3knj n ALA 40 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.50 177.94 3knj n ILE 41 N -2.05 0.00 0.02 0.00 -5.35 -1.15 -1.07 119.36 109.76 3knj n ILE 41 Ca 0.00 0.00 -0.02 0.00 -0.27 0.00 0.00 62.75 62.46 3knj n ILE 41 Cb 0.00 -0.77 -0.01 0.00 -1.74 0.00 0.00 39.64 37.12 3knj n ILE 41 CO 0.00 0.00 0.00 -0.61 -1.76 0.00 0.00 176.55 174.18 3knj h GLN 42 N 0.00 -0.11 0.00 6.28 5.75 -1.69 -3.06 115.11 122.27 3knj h GLN 42 Ca 0.00 0.01 0.00 0.00 -0.15 0.00 0.00 58.65 58.51 3knj h GLN 42 Cb 0.00 0.03 0.00 0.00 1.07 0.00 0.00 27.48 28.58 3knj h GLN 42 CO 0.00 -0.08 0.00 1.28 -2.65 0.00 0.00 178.83 177.38 3knj n LEU 43 N -3.98 0.00 -0.06 -2.39 4.77 -0.23 -1.31 117.00 113.81 3knj n LEU 43 Ca -0.01 0.00 -0.00 0.00 -0.03 0.00 0.00 56.01 55.96 3knj n LEU 43 Cb 0.05 0.00 -0.16 0.00 -2.33 0.00 0.00 43.42 40.97 3knj n LEU 43 CO 0.04 0.00 -0.96 0.00 -1.33 0.00 0.00 177.39 175.13 3knj n ALA 44 N -0.59 2.11 -0.02 -1.18 0.00 -0.91 -0.19 120.51 119.73 3knj n ALA 44 Ca 0.03 -0.95 -0.07 0.00 0.00 0.00 0.00 53.44 52.45 3knj n ALA 44 Cb 0.01 -0.45 -0.13 0.00 0.00 0.00 0.00 19.45 18.88 3knj n ALA 44 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 3knj n GLN 45 N -2.53 0.64 -0.26 0.00 0.00 -0.64 -3.23 117.38 111.37 3knj n GLN 45 Ca -0.19 0.22 0.01 0.00 -0.00 0.00 0.00 57.00 57.04 3knj n GLN 45 Cb 0.88 -1.75 0.11 0.00 0.00 0.00 0.00 30.24 29.48 3knj n GLN 45 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.06 175.15 3knj n GLU 46 N -2.95 2.00 -2.49 3.69 2.13 -0.42 -4.86 120.64 117.74 3knj n GLU 46 Ca -0.18 -0.87 -0.01 0.00 0.66 0.00 0.00 57.16 56.76 3knj n GLU 46 Cb 1.02 -1.67 -0.00 0.00 0.27 0.00 0.00 31.44 31.05 3knj n GLU 46 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 3knj n GLY 47 N 0.16 -0.48 0.00 8.31 0.00 -1.20 -4.89 105.19 107.09 3knj n GLY 47 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.11 3knj n GLY 47 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3knj n LYS 48 N -2.45 0.00 0.00 1.61 4.76 0.73 -4.84 118.16 117.97 3knj n LYS 48 Ca 0.00 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.44 3knj n LYS 48 Cb 0.48 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.67 3knj n LYS 48 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3knj n ALA 49 N -3.00 0.00 -0.36 7.82 0.00 -1.25 -4.91 120.51 118.81 3knj n ALA 49 Ca 0.00 0.00 0.07 0.00 0.00 0.00 0.00 53.44 53.51 3knj n ALA 49 Cb 0.00 0.00 0.15 0.00 0.00 0.00 0.00 19.45 19.60 3knj n ALA 49 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 3knj n GLU 50 N 0.00 -0.09 0.05 0.00 0.28 -1.26 0.83 120.64 120.45 3knj n GLU 50 Ca 0.00 1.55 -0.13 0.00 -0.16 0.00 0.00 57.16 58.42 3knj n GLU 50 Cb 0.00 -2.33 -0.09 0.00 1.43 0.00 0.00 31.44 30.46 3knj n GLU 50 CO 0.00 0.00 0.00 1.05 -0.16 0.00 0.00 177.13 178.02 3knj h GLU 51 N 0.00 -0.12 0.00 3.44 4.11 -1.94 0.91 114.58 120.98 3knj h GLU 51 Ca 0.49 0.01 0.00 0.00 0.07 0.00 0.00 59.36 59.92 3knj h GLU 51 Cb 0.76 0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.04 3knj h GLU 51 CO -1.02 0.18 0.00 0.00 0.07 0.00 0.00 179.01 178.23 3knj n ALA 52 N -2.30 -0.03 0.21 1.06 0.00 0.24 0.05 120.51 119.73 3knj n ALA 52 Ca -0.08 0.00 -0.16 0.00 0.00 0.00 0.00 53.44 53.20 3knj n ALA 52 Cb 0.19 0.46 -0.09 0.00 0.00 0.00 0.00 19.45 20.01 3knj n ALA 52 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 3knj h LEU 53 N 0.00 -1.32 -1.57 0.00 3.38 -0.32 -1.52 115.31 113.96 3knj h LEU 53 Ca 0.00 0.12 0.46 0.00 0.09 0.00 0.00 57.88 58.54 3knj h LEU 53 Cb 0.00 0.45 -0.06 0.00 0.09 0.00 0.00 40.66 41.14 3knj h LEU 53 CO 0.00 -0.57 1.23 1.17 0.09 0.00 0.00 178.44 180.36 3knj n LYS 54 N -5.19 0.00 -0.09 1.13 4.81 0.32 -0.33 118.16 118.81 3knj n LYS 54 Ca -0.10 0.95 -0.17 0.00 -0.87 0.00 0.00 58.31 58.12 3knj n LYS 54 Cb 0.40 -2.23 -0.09 0.00 0.02 0.00 0.00 35.03 33.13 3knj n LYS 54 CO 0.00 0.00 0.00 0.82 1.17 0.00 0.00 177.40 179.39 3knj h ILE 55 N 0.00 0.70 -0.96 3.15 1.08 0.57 -3.34 117.51 118.70 3knj h ILE 55 Ca 0.75 -1.88 0.30 0.00 -0.39 0.00 0.00 64.86 63.64 3knj h ILE 55 Cb 3.20 1.67 -0.15 0.00 -3.07 0.00 0.00 36.82 38.47 3knj h ILE 55 CO -0.01 0.24 0.44 -0.03 -0.69 0.00 0.00 178.15 178.09 3knj h MET 56 N -1.00 0.25 -0.94 2.37 1.85 0.22 1.21 114.93 118.89 3knj h MET 56 Ca -0.25 -0.01 0.09 0.00 -0.61 0.00 0.00 59.70 58.91 3knj h MET 56 Cb 1.08 -0.06 -0.07 0.00 0.43 0.00 0.00 31.60 32.99 3knj h MET 56 CO -0.15 0.16 0.61 -0.09 -0.40 0.00 0.00 176.91 177.04 3knj h ARG 57 N 0.26 0.98 -0.14 0.39 2.43 -1.25 0.62 114.38 117.65 3knj h ARG 57 Ca 0.68 -0.06 -0.23 0.00 -0.81 0.00 0.00 59.98 59.56 3knj h ARG 57 Cb 1.51 -0.22 0.01 0.00 -0.42 0.00 0.00 29.97 30.85 3knj h ARG 57 CO -0.65 0.65 -0.80 -0.22 -1.51 0.00 0.00 179.97 177.44 3knj h LYS 58 N 1.01 0.79 0.00 0.20 1.63 0.12 -2.64 116.57 117.67 3knj h LYS 58 Ca 0.43 -0.66 0.00 0.00 -0.85 0.00 0.00 60.65 59.57 3knj h LYS 58 Cb 0.32 0.14 0.00 0.00 -0.60 0.00 0.00 32.23 32.09 3knj h LYS 58 CO -0.19 1.26 0.00 0.00 -3.45 0.00 0.00 179.45 177.08 3knj h ALA 59 N 0.55 1.00 0.00 5.00 0.00 0.22 -1.30 119.26 124.72 3knj h ALA 59 Ca -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 54.91 54.72 3knj h ALA 59 Cb 1.43 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 19.20 3knj h ALA 59 CO 0.16 0.00 -1.47 -1.91 0.00 0.00 0.00 179.25 176.04 3knj n GLU 60 N -2.57 0.63 0.00 0.00 2.13 0.19 -3.76 120.64 117.26 3knj n GLU 60 Ca -0.01 0.14 0.00 0.00 0.66 0.00 0.00 57.16 57.95 3knj n GLU 60 Cb 0.11 -1.76 0.00 0.00 0.27 0.00 0.00 31.44 30.06 3knj n GLU 60 CO 0.00 0.00 0.00 0.45 -0.41 0.00 0.00 177.13 177.17 3knj n SER 61 N -2.77 0.00 -0.19 4.31 2.88 -0.50 -2.80 113.62 114.55 3knj n SER 61 Ca -0.09 0.44 -0.01 0.00 -1.33 0.00 0.00 58.87 57.88 3knj n SER 61 Cb 0.78 -0.15 0.02 0.00 -0.75 0.00 0.00 64.21 64.10 3knj n SER 61 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 3knj n LEU 62 N -0.96 -0.33 0.20 2.46 4.77 -1.14 0.12 117.00 122.11 3knj n LEU 62 Ca 0.00 0.86 -0.08 0.00 -0.03 0.00 0.00 56.01 56.77 3knj n LEU 62 Cb 0.00 -0.20 -0.04 0.00 -2.33 0.00 0.00 43.42 40.86 3knj n LEU 62 CO 0.00 -0.77 0.50 0.40 -1.33 0.00 0.00 177.39 176.18 3knj h ILE 63 N 0.00 0.00 -1.14 -0.08 2.04 -1.70 0.94 117.51 117.57 3knj h ILE 63 Ca 0.17 -0.01 0.32 0.00 1.00 0.00 0.00 64.86 66.34 3knj h ILE 63 Cb 0.29 0.00 -0.07 0.00 -0.74 0.00 0.00 36.82 36.30 3knj h ILE 63 CO -0.49 0.00 0.78 0.44 0.00 0.00 0.00 178.15 178.88 3knj h ASP 64 N -0.51 0.20 0.59 1.72 5.19 -0.92 0.26 116.42 122.95 3knj h ASP 64 Ca -0.05 0.04 -0.03 0.00 -0.62 0.00 0.00 57.03 56.37 3knj h ASP 64 Cb 0.38 0.01 0.01 0.00 0.18 0.00 0.00 39.33 39.91 3knj h ASP 64 CO 0.08 0.02 -0.28 0.11 -3.12 0.00 0.00 179.24 176.05 3knj h LYS 65 N 0.17 -0.77 -0.00 3.56 1.79 0.15 -2.96 116.57 118.51 3knj h LYS 65 Ca 0.60 0.05 0.00 0.00 -2.18 0.00 0.00 60.65 59.12 3knj h LYS 65 Cb 1.98 0.17 0.00 0.00 -1.58 0.00 0.00 32.23 32.81 3knj h LYS 65 CO -0.16 -0.48 0.00 0.00 -1.08 0.00 0.00 179.45 177.73 3knj n ALA 66 N -2.68 1.79 0.05 3.86 0.00 0.32 -0.27 120.51 123.58 3knj n ALA 66 Ca -0.10 0.00 -0.19 0.00 0.00 0.00 0.00 53.44 53.14 3knj n ALA 66 Cb 0.33 -1.00 -0.14 0.00 0.00 0.00 0.00 19.45 18.63 3knj n ALA 66 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3knj h ALA 67 N 1.58 0.29 -0.30 0.00 0.00 -1.09 -0.53 119.26 119.21 3knj h ALA 67 Ca 0.00 -1.20 0.07 0.00 0.00 0.00 0.00 54.91 53.78 3knj h ALA 67 Cb 0.00 0.44 -0.08 0.00 0.00 0.00 0.00 17.79 18.15 3knj h ALA 67 CO 0.00 1.16 -0.24 0.87 0.00 0.00 0.00 179.25 181.05 3knj h LYS 68 N 0.08 -0.20 0.00 0.00 1.57 -0.72 -3.40 116.57 113.89 3knj h LYS 68 Ca -0.32 0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.48 3knj h LYS 68 Cb 2.05 0.05 0.00 0.00 0.08 0.00 0.00 32.23 34.41 3knj h LYS 68 CO 0.15 -0.14 0.00 0.41 -0.57 0.00 0.00 179.45 179.30 3knj n GLY 69 N -1.38 -0.22 0.82 3.86 0.00 -1.26 -4.95 105.19 102.07 3knj n GLY 69 Ca 0.00 -1.74 0.06 0.00 0.00 0.00 0.00 46.02 44.35 3knj n GLY 69 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 3knj n SER 70 N -0.75 2.36 0.00 1.61 7.64 -1.26 -4.64 113.62 118.58 3knj n SER 70 Ca 0.00 -2.05 0.00 0.00 1.01 0.00 0.00 58.87 57.83 3knj n SER 70 Cb 0.00 -0.31 0.00 0.00 -1.01 0.00 0.00 64.21 62.89 3knj n SER 70 CO 0.00 0.00 0.00 0.41 -3.01 0.00 0.00 175.04 172.44 3knj n THR 71 N 0.68 0.00 -0.73 0.44 -1.04 -1.26 -4.91 114.28 107.47 3knj n THR 71 Ca 0.14 0.00 -0.08 0.00 -2.04 0.00 0.00 64.05 62.07 3knj n THR 71 Cb 0.39 -0.04 0.07 0.00 -1.82 0.00 0.00 70.33 68.94 3knj n THR 71 CO 0.00 0.00 0.00 -0.11 -0.64 0.00 0.00 175.07 174.32 3knj n LEU 72 N 0.00 0.00 0.00 -4.42 0.00 -0.21 -4.99 117.00 107.39 3knj n LEU 72 Ca 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 56.01 55.67 3knj n LEU 72 Cb 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 43.42 43.14 3knj n LEU 72 CO 0.00 -1.26 0.00 1.57 0.00 0.00 0.00 177.39 177.70 3knj n HIS 73 N -3.09 0.00 -0.16 1.96 -0.00 -1.25 -4.20 115.22 108.48 3knj n HIS 73 Ca 0.04 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.22 3knj n HIS 73 Cb 0.17 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 30.04 3knj n HIS 73 CO 0.00 0.00 0.00 1.63 0.46 0.00 0.00 176.34 178.43 3knj n LYS 74 N 0.00 0.00 0.10 1.57 4.76 -1.26 -1.64 118.16 121.69 3knj n LYS 74 Ca 0.00 0.00 0.02 0.00 -2.87 0.00 0.00 58.31 55.46 3knj n LYS 74 Cb 0.00 0.00 -0.01 0.00 -1.84 0.00 0.00 35.03 33.18 3knj n LYS 74 CO 0.00 0.00 0.00 -0.91 -1.37 0.00 0.00 177.40 175.12 3knj h ASN 75 N 0.32 0.00 -0.54 4.39 4.21 -2.00 -3.35 115.58 118.60 3knj h ASN 75 Ca 0.00 0.00 0.10 0.00 1.21 0.00 0.00 56.30 57.61 3knj h ASN 75 Cb 0.00 0.00 -0.10 0.00 -1.12 0.00 0.00 38.32 37.10 3knj h ASN 75 CO 0.00 0.51 -0.16 0.00 -1.29 0.00 0.00 177.43 176.48 3knj n ALA 76 N -2.28 0.06 -0.05 -0.83 0.00 -0.65 0.42 120.51 117.18 3knj n ALA 76 Ca -0.02 0.58 -0.10 0.00 0.00 0.00 0.00 53.44 53.90 3knj n ALA 76 Cb 0.76 -0.32 -0.04 0.00 0.00 0.00 0.00 19.45 19.86 3knj n ALA 76 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3knj h ALA 77 N 0.96 0.26 -1.04 0.00 0.00 -1.63 -1.19 119.26 116.62 3knj h ALA 77 Ca 0.23 -0.03 0.30 0.00 0.00 0.00 0.00 54.91 55.42 3knj h ALA 77 Cb 0.37 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 18.04 3knj h ALA 77 CO -0.55 -0.25 0.81 0.00 0.00 0.00 0.00 179.25 179.26 3knj h ALA 78 N 1.05 2.94 0.00 0.00 0.00 0.83 -2.68 119.26 121.41 3knj h ALA 78 Ca 0.07 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.95 3knj h ALA 78 Cb -0.00 0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.86 3knj h ALA 78 CO -0.01 -1.34 -0.25 0.00 0.00 0.00 0.00 179.25 177.64 3knj h ARG 79 N 0.00 0.00 -0.59 0.00 3.08 -0.05 -2.88 114.38 113.94 3knj h ARG 79 Ca 0.49 0.00 0.08 0.00 0.07 0.00 0.00 59.98 60.63 3knj h ARG 79 Cb 2.11 0.00 -0.09 0.00 0.08 0.00 0.00 29.97 32.07 3knj h ARG 79 CO -0.01 0.00 -0.26 0.54 -1.07 0.00 0.00 179.97 179.18 3knj n ARG 80 N -4.58 -0.16 0.09 0.04 5.12 -0.75 0.11 116.66 116.53 3knj n ARG 80 Ca -0.03 0.91 -0.05 0.00 -1.93 0.00 0.00 57.85 56.75 3knj n ARG 80 Cb 0.13 -1.35 -0.03 0.00 -1.16 0.00 0.00 32.46 30.05 3knj n ARG 80 CO 0.00 0.00 0.00 0.87 -1.93 0.00 0.00 177.63 176.57 3knj h LYS 81 N 0.00 -0.27 0.00 5.56 1.57 -1.64 1.53 116.57 123.31 3knj h LYS 81 Ca 0.18 0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.98 3knj h LYS 81 Cb 0.33 0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.70 3knj h LYS 81 CO -0.58 -0.18 0.21 0.45 -0.57 0.00 0.00 179.45 178.77 3knj n SER 82 N -3.11 0.34 -0.01 0.86 2.88 0.27 0.11 113.62 114.97 3knj n SER 82 Ca -0.03 0.57 0.09 0.00 -1.33 0.00 0.00 58.87 58.17 3knj n SER 82 Cb 0.13 -0.56 -0.13 0.00 -0.75 0.00 0.00 64.21 62.90 3knj n SER 82 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 3knj n ARG 83 N -2.00 0.69 -0.09 -1.46 1.74 0.31 -3.79 116.66 112.06 3knj n ARG 83 Ca -0.01 -0.13 -0.21 0.00 -0.77 0.00 0.00 57.85 56.73 3knj n ARG 83 Cb 0.23 -1.39 -0.12 0.00 -1.02 0.00 0.00 32.46 30.16 3knj n ARG 83 CO 0.00 0.00 0.00 1.25 -1.52 0.00 0.00 177.63 177.36 3knj h LEU 84 N 0.00 0.04 -0.06 0.55 7.12 0.97 -3.25 115.31 120.68 3knj h LEU 84 Ca 0.00 -0.61 -0.09 0.00 0.13 0.00 0.00 57.88 57.30 3knj h LEU 84 Cb 0.72 -0.01 0.00 0.00 -0.53 0.00 0.00 40.66 40.84 3knj h LEU 84 CO 0.00 1.45 -0.33 0.00 -0.13 0.00 0.00 178.44 179.43 3knj h MET 85 N -0.92 0.32 -0.27 1.25 -0.00 -1.19 0.62 114.93 114.74 3knj h MET 85 Ca -0.30 -0.27 0.08 0.00 -0.00 0.00 0.00 59.70 59.20 3knj h MET 85 Cb 1.32 0.06 -0.01 0.00 -0.00 0.00 0.00 31.60 32.97 3knj h MET 85 CO -0.16 0.92 0.59 -0.09 -0.00 0.00 0.00 176.91 178.17 3knj h ARG 86 N -0.19 0.00 0.00 -0.10 2.43 -1.72 0.71 114.38 115.51 3knj h ARG 86 Ca -0.02 0.00 -0.08 0.00 -0.81 0.00 0.00 59.98 59.07 3knj h ARG 86 Cb 0.99 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.53 3knj h ARG 86 CO 0.07 0.00 -0.81 1.17 -1.51 0.00 0.00 179.97 178.89 3knj n LYS 87 N -3.14 0.49 0.00 0.20 3.00 -0.90 -3.51 118.16 114.30 3knj n LYS 87 Ca 0.05 0.51 0.01 0.00 -0.00 0.00 0.00 58.31 58.88 3knj n LYS 87 Cb 0.71 -1.69 0.06 0.00 0.00 0.00 0.00 35.03 34.10 3knj n LYS 87 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.40 177.68 3knj n VAL 88 N -4.55 0.00 -0.13 3.15 0.31 0.21 -2.21 118.33 115.11 3knj n VAL 88 Ca -0.16 0.00 -0.27 0.00 -0.01 0.00 0.00 64.34 63.90 3knj n VAL 88 Cb 0.41 -0.88 -0.10 0.00 -0.91 0.00 0.00 33.84 32.36 3knj n VAL 88 CO 0.00 0.00 0.00 -1.14 -1.32 0.00 0.00 176.83 174.37 3knj n ARG 89 N -0.92 0.58 -0.20 5.55 0.63 0.23 -3.94 116.66 118.58 3knj n ARG 89 Ca 0.01 0.31 -0.01 0.00 -0.92 0.00 0.00 57.85 57.24 3knj n ARG 89 Cb 0.01 -1.53 0.01 0.00 0.45 0.00 0.00 32.46 31.39 3knj n ARG 89 CO 0.00 0.00 0.00 0.94 -2.51 0.00 0.00 177.63 176.06 3knj n GLN 90 N -4.30 1.07 0.01 -0.14 7.27 -0.94 -2.23 117.38 118.11 3knj n GLN 90 Ca -0.48 -0.16 0.00 0.00 0.07 0.00 0.00 57.00 56.43 3knj n GLN 90 Cb 0.82 -1.06 0.00 0.00 2.41 0.00 0.00 30.24 32.41 3knj n GLN 90 CO 0.00 0.00 0.00 1.28 0.07 0.00 0.00 177.06 178.41 3knj n LEU 91 N 0.69 0.01 0.00 1.69 4.77 -1.23 -4.63 117.00 118.30 3knj n LEU 91 Ca 0.03 0.02 0.03 0.00 -0.03 0.00 0.00 56.01 56.06 3knj n LEU 91 Cb 0.55 0.01 0.19 0.00 -2.33 0.00 0.00 43.42 41.83 3knj n LEU 91 CO 0.04 -0.33 0.44 0.18 -1.33 0.00 0.00 177.39 176.38 3knj n LEU 92 N -2.73 0.00 -1.13 2.23 4.77 -1.15 -0.04 117.00 118.95 3knj n LEU 92 Ca 0.00 0.00 0.11 0.00 -0.03 0.00 0.00 56.01 56.09 3knj n LEU 92 Cb 0.18 0.00 0.24 0.00 -2.33 0.00 0.00 43.42 41.51 3knj n LEU 92 CO 0.00 0.00 0.71 1.21 -1.33 0.00 0.00 177.39 177.98 3knj n GLU 93 N -0.68 2.56 -1.69 3.23 0.00 -0.95 -1.76 120.64 121.35 3knj n GLU 93 Ca 0.05 -2.35 -0.38 0.00 0.00 0.00 0.00 57.16 54.48 3knj n GLU 93 Cb 0.02 -1.49 0.05 0.00 0.00 0.00 0.00 31.44 30.03 3knj n GLU 93 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 3knj n ALA 94 N 1.38 6.45 -1.88 4.31 0.00 0.94 -4.72 120.51 126.98 3knj n ALA 94 Ca 0.20 -3.83 0.00 0.00 0.00 0.00 0.00 53.44 49.80 3knj n ALA 94 Cb 0.57 -1.92 0.00 0.00 0.00 0.00 0.00 19.45 18.10 3knj n ALA 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3knj n ALA 95 N -0.62 -0.09 0.10 0.00 0.00 -1.26 -5.00 120.51 113.64 3knj n ALA 95 Ca 0.57 0.00 0.02 0.00 0.00 0.00 0.00 53.44 54.03 3knj n ALA 95 Cb 0.39 -0.49 -0.03 0.00 0.00 0.00 0.00 19.45 19.32 3knj n ALA 95 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3knj n GLY 96 N -1.08 0.10 2.27 0.00 0.00 -0.72 -5.06 105.19 100.71 3knj n GLY 96 Ca 0.00 -0.13 -0.00 0.00 0.00 0.00 0.00 46.02 45.89 3knj n GLY 96 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3knj n ALA 97 N -1.43 -1.07 -0.32 4.61 0.00 -1.23 -4.60 120.51 116.47 3knj n ALA 97 Ca -0.00 0.05 -0.01 0.00 0.00 0.00 0.00 53.44 53.48 3knj n ALA 97 Cb 0.11 -0.59 -0.01 0.00 0.00 0.00 0.00 19.45 18.96 3knj n ALA 97 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 3knj n PRO 98 N 2.12 0.63 0.00 0.00 -0.04 -1.26 -4.53 135.00 131.92 3knj n PRO 98 Ca -0.01 -0.07 0.00 0.00 -0.04 0.00 0.00 63.50 63.38 3knj n PRO 98 Cb 0.01 -1.29 0.00 0.00 -0.04 0.00 0.00 33.50 32.18 3knj n PRO 98 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 3knj n LEU 99 N 1.85 0.00 -4.66 1.53 4.77 -1.26 -4.56 117.00 114.67 3knj n LEU 99 Ca 0.03 0.21 -0.37 0.00 -0.03 0.00 0.00 56.01 55.85 3knj n LEU 99 Cb 0.31 -0.21 -0.09 0.00 -2.33 0.00 0.00 43.42 41.10 3knj n LEU 99 CO 0.02 -0.21 -0.07 -0.63 -1.33 0.00 0.00 177.39 175.17 3knj s ILE 100 N -2.35 5.29 -0.76 -0.08 1.09 -1.26 -4.97 121.20 118.15 3knj s ILE 100 Ca 0.00 0.38 -0.24 0.00 -1.10 0.00 0.00 60.65 59.69 3knj s ILE 100 Cb 0.00 -3.59 -0.18 0.00 -1.06 0.00 0.00 42.46 37.63 3knj s ILE 100 CO 0.00 0.30 1.88 0.61 -0.10 0.00 0.00 174.94 177.63 3knj n GLY 101 N 4.24 1.78 0.00 6.18 0.00 -1.26 -4.82 105.19 111.30 3knj n GLY 101 Ca -0.12 -1.03 0.00 0.00 0.00 0.00 0.00 46.02 44.87 3knj n GLY 101 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3knj n GLY 102 N 4.95 1.63 0.04 -0.02 0.00 -1.26 -4.96 105.19 105.58 3knj n GLY 102 Ca 0.48 -1.78 0.15 0.00 0.00 0.00 0.00 46.02 44.87 3knj n GLY 102 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3knj n GLY 103 N 5.00 -0.98 3.85 -0.02 0.00 -1.26 -4.87 105.19 106.90 3knj n GLY 103 Ca 0.00 -0.21 -0.29 0.00 0.00 0.00 0.00 46.02 45.51 3knj n GLY 103 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3knj s LEU 104 N -2.17 4.06 -0.32 0.99 0.20 -1.26 -5.10 118.68 115.09 3knj s LEU 104 Ca 0.41 0.09 -0.08 0.00 0.69 0.00 0.00 54.13 55.24 3knj s LEU 104 Cb 0.21 -2.69 0.01 0.00 -0.43 0.00 0.00 46.19 43.30 3knj s LEU 104 CO 0.40 0.14 0.13 -0.94 -0.29 0.00 0.00 176.35 175.79 3knj s SER 105 N -2.65 5.40 0.00 3.68 1.04 -1.26 -4.99 113.70 114.92 3knj s SER 105 Ca 0.32 -0.77 0.09 0.00 0.48 0.00 0.00 55.95 56.07 3knj s SER 105 Cb -0.12 -1.94 0.53 0.00 0.10 0.00 0.00 66.02 64.59 3knj s SER 105 CO 0.25 -0.25 0.98 0.00 0.98 0.00 0.00 173.24 175.20