#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3knj s ARG 2 N 0.00 3.47 0.30 0.03 0.52 -0.93 -4.66 118.95 117.68 3knj s ARG 2 Ca 0.00 0.07 -0.18 0.00 -0.52 0.00 0.00 55.73 55.11 3knj s ARG 2 Cb 0.00 -2.42 -0.09 0.00 0.52 0.00 0.00 34.95 32.96 3knj s ARG 2 CO 0.00 -0.19 0.77 0.50 0.02 0.00 0.00 175.30 176.40 3knj s ARG 3 N -4.69 4.14 0.12 3.54 3.52 -1.26 -2.11 118.95 122.21 3knj s ARG 3 Ca 0.47 0.82 -0.10 0.00 -0.13 0.00 0.00 55.73 56.78 3knj s ARG 3 Cb -0.10 -2.56 0.00 0.00 -1.56 0.00 0.00 34.95 30.73 3knj s ARG 3 CO 0.43 0.22 0.26 0.71 -0.81 0.00 0.00 175.30 176.11 3knj s TYR 4 N -1.84 0.13 -0.17 5.12 2.02 0.97 -0.98 117.35 122.60 3knj s TYR 4 Ca 0.51 -0.52 0.01 0.00 -0.37 0.00 0.00 57.07 56.70 3knj s TYR 4 Cb -0.13 0.02 0.03 0.00 -0.40 0.00 0.00 41.96 41.48 3knj s TYR 4 CO 0.18 -0.63 -0.13 -1.21 -1.57 0.00 0.00 175.55 172.19 3knj s GLU 5 N -3.88 2.27 -0.44 -0.62 2.02 -0.85 0.16 118.70 117.37 3knj s GLU 5 Ca 0.08 -0.68 -0.14 0.00 0.02 0.00 0.00 54.97 54.24 3knj s GLU 5 Cb 0.04 -2.25 0.05 0.00 0.10 0.00 0.00 34.13 32.06 3knj s GLU 5 CO -0.08 -0.30 0.33 0.08 0.02 0.00 0.00 175.26 175.31 3knj s VAL 6 N 1.44 5.07 0.12 2.63 1.01 0.32 -1.78 120.40 129.21 3knj s VAL 6 Ca 0.03 -0.94 -0.16 0.00 0.00 0.00 0.00 61.98 60.90 3knj s VAL 6 Cb -0.14 -3.95 -0.07 0.00 0.00 0.00 0.00 36.38 32.23 3knj s VAL 6 CO -0.10 -0.45 0.56 0.20 0.00 0.00 0.00 175.10 175.32 3knj s ASN 7 N 2.13 6.92 -0.18 3.32 0.02 -1.22 -2.00 114.94 123.93 3knj s ASN 7 Ca 0.04 1.16 -0.07 0.00 -1.02 0.00 0.00 52.86 52.97 3knj s ASN 7 Cb -0.22 -2.32 0.08 0.00 0.02 0.00 0.00 41.25 38.81 3knj s ASN 7 CO 0.07 0.16 0.40 -0.63 0.02 0.00 0.00 177.10 177.12 3knj s ILE 8 N -1.34 -0.38 -0.05 0.60 1.01 -1.15 -1.98 121.20 117.91 3knj s ILE 8 Ca 0.35 0.15 0.05 0.00 0.00 0.00 0.00 60.65 61.20 3knj s ILE 8 Cb -0.17 -0.62 -0.02 0.00 0.01 0.00 0.00 42.46 41.67 3knj s ILE 8 CO 0.19 0.06 -0.20 -0.69 0.00 0.00 0.00 174.94 174.30 3knj s VAL 9 N 2.11 2.50 -0.01 2.92 1.01 -0.92 -0.58 120.40 127.43 3knj s VAL 9 Ca -0.05 -0.92 -0.08 0.00 0.00 0.00 0.00 61.98 60.93 3knj s VAL 9 Cb -0.11 -1.94 0.01 0.00 0.00 0.00 0.00 36.38 34.34 3knj s VAL 9 CO -0.12 0.58 0.17 -0.76 0.00 0.00 0.00 175.10 174.96 3knj s LEU 10 N -0.43 1.43 -0.06 3.92 1.02 0.12 -0.69 118.68 123.99 3knj s LEU 10 Ca 0.04 -0.10 -0.02 0.00 0.02 0.00 0.00 54.13 54.07 3knj s LEU 10 Cb -0.12 0.75 -0.01 0.00 0.02 0.00 0.00 46.19 46.83 3knj s LEU 10 CO 0.02 -0.35 0.18 -3.20 0.02 0.00 0.00 176.35 173.02 3knj n ASN 11 N 1.60 0.03 0.06 2.29 2.85 -0.53 -2.41 115.26 119.14 3knj n ASN 11 Ca -0.21 0.02 0.10 0.00 -0.11 0.00 0.00 54.58 54.38 3knj n ASN 11 Cb 0.56 -0.06 0.56 0.00 1.24 0.00 0.00 39.78 42.07 3knj n ASN 11 CO 0.00 0.00 0.00 1.55 -2.11 0.00 0.00 177.26 176.70 3knj h PRO 12 N 0.80 0.24 -4.91 1.20 0.13 -1.90 -3.37 132.00 124.19 3knj h PRO 12 Ca -0.00 -0.01 -0.68 0.00 -0.87 0.00 0.00 66.00 64.43 3knj h PRO 12 Cb 0.09 -0.05 -0.18 0.00 0.13 0.00 0.00 31.00 30.99 3knj h PRO 12 CO 0.09 0.16 0.33 -0.80 -0.23 0.00 0.00 178.00 177.55 3knj s ASN 13 N -6.60 6.26 0.20 1.44 0.01 -1.26 -4.79 114.94 110.20 3knj s ASN 13 Ca -0.07 -1.44 -0.15 0.00 -0.71 0.00 0.00 52.86 50.50 3knj s ASN 13 Cb 0.18 -2.34 0.01 0.00 0.41 0.00 0.00 41.25 39.51 3knj s ASN 13 CO 0.72 -1.18 0.46 -0.76 -1.51 0.00 0.00 177.10 174.82 3knj s LEU 14 N 2.96 0.35 0.26 0.60 1.43 -1.26 -5.13 118.68 117.90 3knj s LEU 14 Ca 0.17 -0.66 0.01 0.00 -1.03 0.00 0.00 54.13 52.63 3knj s LEU 14 Cb -0.19 1.84 -0.04 0.00 0.03 0.00 0.00 46.19 47.84 3knj s LEU 14 CO 0.05 -1.03 0.44 1.51 0.23 0.00 0.00 176.35 177.54 3knj s ASP 15 N -2.92 6.33 0.43 2.29 1.47 -1.26 -4.96 116.67 118.06 3knj s ASP 15 Ca 0.13 0.33 0.30 0.00 1.18 0.00 0.00 52.55 54.49 3knj s ASP 15 Cb 0.00 -1.98 1.51 0.00 -0.34 0.00 0.00 42.92 42.12 3knj s ASP 15 CO 0.00 -0.14 1.90 0.06 0.68 0.00 0.00 175.17 177.67 3knj h GLN 16 N 1.32 0.00 0.01 2.11 -0.00 -2.02 -1.90 115.11 114.63 3knj h GLN 16 Ca -0.50 0.00 -0.00 0.00 -0.00 0.00 0.00 58.65 58.15 3knj h GLN 16 Cb 1.21 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 28.69 3knj h GLN 16 CO 0.64 0.00 -0.00 0.77 -0.00 0.00 0.00 178.83 180.23 3knj h SER 17 N 0.00 -0.01 -0.34 0.06 0.02 -1.99 -3.15 113.55 108.14 3knj h SER 17 Ca 0.00 -0.72 -0.01 0.00 -0.84 0.00 0.00 61.79 60.22 3knj h SER 17 Cb 0.12 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 62.65 3knj h SER 17 CO 0.00 0.84 0.18 1.56 -1.14 0.00 0.00 176.83 178.27 3knj h GLN 18 N -0.99 0.48 -0.00 3.45 4.20 -1.92 -1.93 115.11 118.41 3knj h GLN 18 Ca -0.00 -0.06 0.00 0.00 0.06 0.00 0.00 58.65 58.65 3knj h GLN 18 Cb 0.72 -0.09 -0.00 0.00 0.30 0.00 0.00 27.48 28.41 3knj h GLN 18 CO 0.00 0.42 0.01 1.25 -0.67 0.00 0.00 178.83 179.84 3knj h LEU 19 N 0.42 0.00 0.06 1.46 6.46 -1.51 0.53 115.31 122.74 3knj h LEU 19 Ca 0.12 0.00 -0.24 0.00 -0.12 0.00 0.00 57.88 57.63 3knj h LEU 19 Cb 0.08 0.00 -0.02 0.00 -0.73 0.00 0.00 40.66 40.00 3knj h LEU 19 CO -0.02 0.00 -1.15 0.00 -0.62 0.00 0.00 178.44 176.65 3knj h ALA 20 N 1.98 0.26 -0.02 1.25 0.00 -1.32 -2.24 119.26 119.17 3knj h ALA 20 Ca 0.00 -0.93 -0.13 0.00 0.00 0.00 0.00 54.91 53.85 3knj h ALA 20 Cb 0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 3knj h ALA 20 CO -0.00 1.14 -0.60 -0.07 0.00 0.00 0.00 179.25 179.72 3knj h LEU 21 N 0.03 0.09 0.06 0.00 -0.00 0.40 -0.88 115.31 115.02 3knj h LEU 21 Ca -0.08 -0.05 -0.00 0.00 -0.00 0.00 0.00 57.88 57.74 3knj h LEU 21 Cb 1.87 -0.03 0.00 0.00 -0.00 0.00 0.00 40.66 42.51 3knj h LEU 21 CO 0.16 0.67 -0.03 -0.33 -0.00 0.00 0.00 178.44 178.91 3knj h GLU 22 N 0.06 -0.08 -0.95 1.13 4.39 -0.98 -2.91 114.58 115.23 3knj h GLU 22 Ca -0.01 0.01 0.28 0.00 0.34 0.00 0.00 59.36 59.98 3knj h GLU 22 Cb 1.07 0.02 -0.04 0.00 -0.10 0.00 0.00 28.75 29.70 3knj h GLU 22 CO 0.08 0.46 0.69 0.87 -1.16 0.00 0.00 179.01 179.96 3knj h LYS 23 N -0.71 0.00 0.08 2.33 1.57 -1.25 0.15 116.57 118.73 3knj h LYS 23 Ca -0.01 0.00 -0.26 0.00 -1.87 0.00 0.00 60.65 58.51 3knj h LYS 23 Cb 0.59 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.90 3knj h LYS 23 CO 0.01 0.00 -1.12 1.05 -0.57 0.00 0.00 179.45 178.82 3knj h GLU 24 N 0.00 0.39 -0.04 3.15 4.11 -1.09 -0.01 114.58 121.08 3knj h GLU 24 Ca 0.45 -0.52 -0.18 0.00 0.07 0.00 0.00 59.36 59.18 3knj h GLU 24 Cb 1.83 0.17 -0.01 0.00 0.50 0.00 0.00 28.75 31.25 3knj h GLU 24 CO -0.00 1.20 -0.76 0.82 0.07 0.00 0.00 179.01 180.33 3knj h ILE 25 N 0.17 1.42 -0.40 -1.06 1.08 -0.80 0.39 117.51 118.30 3knj h ILE 25 Ca -0.12 -2.28 -0.07 0.00 -0.39 0.00 0.00 64.86 62.00 3knj h ILE 25 Cb 1.80 2.22 -0.01 0.00 -3.07 0.00 0.00 36.82 37.76 3knj h ILE 25 CO 0.19 0.67 -0.01 0.40 -0.69 0.00 0.00 178.15 178.72 3knj h ILE 26 N 0.19 1.26 0.53 -0.67 2.04 -0.81 -1.70 117.51 118.35 3knj h ILE 26 Ca -0.03 -1.03 -0.02 0.00 1.00 0.00 0.00 64.86 64.78 3knj h ILE 26 Cb 1.34 1.14 -0.02 0.00 -0.74 0.00 0.00 36.82 38.54 3knj h ILE 26 CO 0.12 0.35 -0.44 1.56 0.00 0.00 0.00 178.15 179.74 3knj h GLN 27 N 0.54 -0.92 -0.12 2.37 1.08 -0.74 -2.74 115.11 114.57 3knj h GLN 27 Ca 0.11 0.06 0.01 0.00 -1.45 0.00 0.00 58.65 57.39 3knj h GLN 27 Cb 0.49 0.21 -0.02 0.00 -0.05 0.00 0.00 27.48 28.11 3knj h GLN 27 CO 0.02 -0.61 -0.12 0.00 -0.95 0.00 0.00 178.83 177.17 3knj h ARG 28 N -0.96 -0.05 -0.16 1.46 3.08 -0.81 -2.68 114.38 114.26 3knj h ARG 28 Ca -0.06 0.00 0.01 0.00 0.07 0.00 0.00 59.98 60.01 3knj h ARG 28 Cb 0.82 0.01 -0.02 0.00 0.08 0.00 0.00 29.97 30.86 3knj h ARG 28 CO -0.02 -0.04 -0.10 0.00 -1.07 0.00 0.00 179.97 178.75 3knj n ALA 29 N -2.87 -0.10 -0.02 0.04 0.00 -0.65 -1.01 120.51 115.89 3knj n ALA 29 Ca -0.00 0.14 0.00 0.00 0.00 0.00 0.00 53.44 53.57 3knj n ALA 29 Cb 0.07 0.11 0.00 0.00 0.00 0.00 0.00 19.45 19.62 3knj n ALA 29 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 3knj n LEU 30 N -3.23 0.00 -0.26 0.00 4.77 -1.02 -1.16 117.00 116.10 3knj n LEU 30 Ca 0.00 0.99 0.03 0.00 -0.03 0.00 0.00 56.01 57.00 3knj n LEU 30 Cb 0.04 -0.49 0.11 0.00 -2.33 0.00 0.00 43.42 40.76 3knj n LEU 30 CO -0.03 -0.49 0.74 -0.33 -1.33 0.00 0.00 177.39 175.96 3knj h GLU 31 N 0.00 0.02 -0.11 3.23 5.08 -1.27 -1.88 114.58 119.65 3knj h GLU 31 Ca 0.00 -0.00 0.01 0.00 -1.00 0.00 0.00 59.36 58.37 3knj h GLU 31 Cb 0.00 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.22 3knj h GLU 31 CO 0.00 0.02 -0.16 -0.91 -1.00 0.00 0.00 179.01 176.95 3knj h ASN 32 N 0.02 -0.54 0.00 1.42 -0.26 0.47 0.65 115.58 117.34 3knj h ASN 32 Ca 0.38 0.07 0.00 0.00 -0.56 0.00 0.00 56.30 56.20 3knj h ASN 32 Cb 0.62 0.22 0.00 0.00 -1.06 0.00 0.00 38.32 38.10 3knj h ASN 32 CO -0.76 -0.12 0.00 -1.22 -1.06 0.00 0.00 177.43 174.27 3knj n TYR 33 N -3.48 0.00 -2.69 1.19 4.02 -0.61 -4.79 117.16 110.80 3knj n TYR 33 Ca -0.01 -0.23 -0.03 0.00 -0.01 0.00 0.00 57.90 57.61 3knj n TYR 33 Cb 0.10 -0.16 -0.03 0.00 -0.02 0.00 0.00 39.34 39.23 3knj n TYR 33 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 3knj n GLY 34 N 0.61 -4.50 2.70 2.72 0.00 0.23 -4.74 105.19 102.21 3knj n GLY 34 Ca 0.00 1.18 -0.26 0.00 0.00 0.00 0.00 46.02 46.94 3knj n GLY 34 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3knj s ALA 35 N -1.02 0.75 -0.02 4.61 0.00 -0.74 -4.28 121.76 121.06 3knj s ALA 35 Ca -0.16 -0.45 -0.27 0.00 0.00 0.00 0.00 51.96 51.08 3knj s ALA 35 Cb 0.01 -1.04 -0.03 0.00 0.00 0.00 0.00 23.12 22.05 3knj s ALA 35 CO 0.73 -1.03 0.86 0.50 0.00 0.00 0.00 175.76 176.82 3knj s ARG 36 N 1.97 4.51 -0.03 0.00 3.52 0.08 -4.33 118.95 124.67 3knj s ARG 36 Ca 0.01 1.20 -0.07 0.00 -0.13 0.00 0.00 55.73 56.74 3knj s ARG 36 Cb -0.16 -3.45 -0.05 0.00 -1.56 0.00 0.00 34.95 29.74 3knj s ARG 36 CO -0.08 0.02 0.24 0.08 -0.81 0.00 0.00 175.30 174.75 3knj s VAL 37 N 0.86 5.34 -0.04 7.11 1.01 -1.26 -1.10 120.40 132.31 3knj s VAL 37 Ca 0.46 0.21 0.22 0.00 0.00 0.00 0.00 61.98 62.87 3knj s VAL 37 Cb -0.20 -3.54 0.38 0.00 0.00 0.00 0.00 36.38 33.03 3knj s VAL 37 CO 0.24 0.45 1.15 -0.62 0.00 0.00 0.00 175.10 176.32 3knj n GLU 38 N 1.39 0.27 0.00 2.72 1.02 -0.04 -4.95 120.64 121.05 3knj n GLU 38 Ca -0.14 -2.06 0.00 0.00 -0.02 0.00 0.00 57.16 54.95 3knj n GLU 38 Cb 0.53 -0.14 0.00 0.00 -0.02 0.00 0.00 31.44 31.81 3knj n GLU 38 CO 0.00 0.00 0.00 1.17 1.18 0.00 0.00 177.13 179.48 3knj n LYS 39 N 0.23 -1.44 -3.61 3.49 4.81 -1.24 -4.76 118.16 115.64 3knj n LYS 39 Ca 0.01 0.00 -0.10 0.00 -0.87 0.00 0.00 58.31 57.35 3knj n LYS 39 Cb 1.04 0.00 -0.06 0.00 0.02 0.00 0.00 35.03 36.03 3knj n LYS 39 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 3knj s VAL 40 N -1.80 0.00 -0.27 3.15 0.11 -1.26 -3.94 120.40 116.39 3knj s VAL 40 Ca 0.00 0.00 -0.02 0.00 -2.93 0.00 0.00 61.98 59.03 3knj s VAL 40 Cb 0.00 -1.00 0.12 0.00 -1.53 0.00 0.00 36.38 33.97 3knj s VAL 40 CO 0.00 0.00 0.24 -1.61 -3.33 0.00 0.00 175.10 170.40 3knj s GLU 41 N -0.38 0.26 -0.84 1.54 2.02 -1.12 -5.02 118.70 115.16 3knj s GLU 41 Ca 0.01 -0.16 -0.04 0.00 0.02 0.00 0.00 54.97 54.80 3knj s GLU 41 Cb -0.03 -0.89 0.12 0.00 0.10 0.00 0.00 34.13 33.42 3knj s GLU 41 CO -0.03 -0.95 2.53 -1.91 0.02 0.00 0.00 175.26 174.92 3knj n GLU 42 N 5.30 3.44 -0.23 1.61 2.13 -1.26 -2.45 120.64 129.18 3knj n GLU 42 Ca -0.04 -2.98 0.30 0.00 0.66 0.00 0.00 57.16 55.10 3knj n GLU 42 Cb 0.46 -2.36 0.48 0.00 0.27 0.00 0.00 31.44 30.29 3knj n GLU 42 CO 0.00 0.00 0.00 -0.07 -0.41 0.00 0.00 177.13 176.65 3knj h LEU 43 N 4.51 0.00 -0.14 4.31 4.07 -1.93 -3.45 115.31 122.67 3knj h LEU 43 Ca 0.53 0.00 0.08 0.00 0.08 0.00 0.00 57.88 58.57 3knj h LEU 43 Cb 0.50 0.00 -0.04 0.00 1.08 0.00 0.00 40.66 42.19 3knj h LEU 43 CO 1.15 0.00 -0.30 0.61 -1.08 0.00 0.00 178.44 178.83 3knj n GLY 44 N -1.72 -0.78 0.00 0.83 0.00 -0.82 -4.78 105.19 97.92 3knj n GLY 44 Ca 0.24 -0.23 0.00 0.00 0.00 0.00 0.00 46.02 46.03 3knj n GLY 44 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 3knj n LEU 45 N -3.27 0.00 -3.77 0.99 7.94 -1.24 -4.52 117.00 113.12 3knj n LEU 45 Ca -0.02 0.00 -0.13 0.00 -1.11 0.00 0.00 56.01 54.75 3knj n LEU 45 Cb 0.16 0.00 -0.11 0.00 0.53 0.00 0.00 43.42 43.99 3knj n LEU 45 CO 0.01 0.00 -0.07 -0.13 -1.11 0.00 0.00 177.39 176.09 3knj s ARG 46 N 0.00 0.31 0.37 1.96 0.52 0.17 -4.93 118.95 117.34 3knj s ARG 46 Ca 0.00 0.40 -0.28 0.00 -0.52 0.00 0.00 55.73 55.33 3knj s ARG 46 Cb 0.00 0.13 -0.11 0.00 0.52 0.00 0.00 34.95 35.49 3knj s ARG 46 CO 0.00 -0.05 1.44 0.54 0.02 0.00 0.00 175.30 177.25 3knj n ARG 47 N 3.06 2.55 -3.06 3.54 1.74 -1.26 -1.82 116.66 121.42 3knj n ARG 47 Ca -0.14 0.90 -0.21 0.00 -0.77 0.00 0.00 57.85 57.63 3knj n ARG 47 Cb 0.58 -2.59 0.01 0.00 -1.02 0.00 0.00 32.46 29.43 3knj n ARG 47 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 3knj s LEU 48 N -1.83 3.66 0.04 0.55 1.43 0.09 -4.90 118.68 117.72 3knj s LEU 48 Ca 0.54 0.00 0.21 0.00 -1.03 0.00 0.00 54.13 53.85 3knj s LEU 48 Cb -0.50 -2.92 -0.20 0.00 0.03 0.00 0.00 46.19 42.61 3knj s LEU 48 CO 0.64 -0.72 0.67 0.00 0.23 0.00 0.00 176.35 177.16 3knj n ALA 49 N -1.98 2.48 -3.39 4.21 0.00 -1.26 -4.94 120.51 115.63 3knj n ALA 49 Ca 0.03 -0.51 -0.15 0.00 0.00 0.00 0.00 53.44 52.81 3knj n ALA 49 Cb 0.58 -0.84 -0.08 0.00 0.00 0.00 0.00 19.45 19.12 3knj n ALA 49 CO 0.00 0.00 0.00 1.52 0.00 0.00 0.00 177.50 179.02 3knj s TYR 50 N -3.29 -0.44 0.56 0.00 1.13 -1.26 -5.16 117.35 108.89 3knj s TYR 50 Ca -0.05 0.79 -0.20 0.00 -1.41 0.00 0.00 57.07 56.20 3knj s TYR 50 Cb 0.11 0.25 -0.06 0.00 -1.10 0.00 0.00 41.96 41.16 3knj s TYR 50 CO 0.85 -0.47 1.02 -0.35 -2.51 0.00 0.00 175.55 174.09 3knj n PRO 51 N 1.32 1.09 -3.80 -3.49 -0.04 -1.26 -4.85 135.00 123.96 3knj n PRO 51 Ca -0.19 0.41 -0.30 0.00 -0.04 0.00 0.00 63.50 63.38 3knj n PRO 51 Cb 0.56 -2.19 -0.14 0.00 -0.04 0.00 0.00 33.50 31.69 3knj n PRO 51 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 3knj s ILE 52 N -1.44 1.58 -0.97 0.52 -1.09 -0.52 -4.76 121.20 114.51 3knj s ILE 52 Ca 0.73 -2.34 -0.01 0.00 -2.23 0.00 0.00 60.65 56.80 3knj s ILE 52 Cb -0.44 -2.14 -0.01 0.00 -1.58 0.00 0.00 42.46 38.30 3knj s ILE 52 CO 0.49 -0.78 0.81 0.00 -1.23 0.00 0.00 174.94 174.24 3knj n ALA 53 N 3.93 -1.72 0.00 9.38 0.00 -1.26 -3.36 120.51 127.48 3knj n ALA 53 Ca 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 53.44 53.46 3knj n ALA 53 Cb 0.37 -2.43 0.00 0.00 0.00 0.00 0.00 19.45 17.39 3knj n ALA 53 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3knj n LYS 54 N -3.49 0.00 -2.75 0.00 4.76 -1.26 -4.99 118.16 110.43 3knj n LYS 54 Ca -0.22 0.00 -0.41 0.00 -2.87 0.00 0.00 58.31 54.81 3knj n LYS 54 Cb 0.63 0.00 -0.04 0.00 -1.84 0.00 0.00 35.03 33.79 3knj n LYS 54 CO 0.00 0.00 0.00 0.34 -1.37 0.00 0.00 177.40 176.37 3knj s ASP 55 N 0.00 7.38 0.00 4.39 -1.08 -1.21 -4.88 116.67 121.26 3knj s ASP 55 Ca 0.00 1.66 0.19 0.00 -0.52 0.00 0.00 52.55 53.88 3knj s ASP 55 Cb 0.00 -2.56 0.84 0.00 -1.46 0.00 0.00 42.92 39.74 3knj s ASP 55 CO 0.00 -0.18 1.59 -0.81 0.52 0.00 0.00 175.17 176.29 3knj n PRO 56 N 3.49 1.47 -4.69 4.34 -0.04 -1.26 -1.45 135.00 136.87 3knj n PRO 56 Ca 0.04 -0.71 -0.32 0.00 -0.04 0.00 0.00 63.50 62.47 3knj n PRO 56 Cb 0.50 -1.35 -0.08 0.00 -0.04 0.00 0.00 33.50 32.54 3knj n PRO 56 CO 0.00 0.00 0.00 -0.65 -0.04 0.00 0.00 175.50 174.81 3knj s GLN 57 N -1.86 2.17 -0.29 0.54 -0.21 -1.26 -0.73 119.66 118.02 3knj s GLN 57 Ca 0.30 -2.34 -0.24 0.00 0.02 0.00 0.00 55.36 53.10 3knj s GLN 57 Cb 0.15 -1.58 0.14 0.00 1.00 0.00 0.00 33.01 32.72 3knj s GLN 57 CO 0.24 -0.33 1.10 0.20 -2.12 0.00 0.00 175.29 174.38 3knj s GLY 58 N -3.88 -0.04 -0.16 3.09 0.00 -0.76 -4.68 107.32 100.90 3knj s GLY 58 Ca 0.11 2.88 -0.19 0.00 0.00 0.00 0.00 44.72 47.52 3knj s GLY 58 CO 0.06 1.94 0.55 -0.47 0.00 0.00 0.00 173.10 175.17 3knj s TYR 59 N 0.31 3.44 -0.16 1.90 5.04 -1.01 0.42 117.35 127.30 3knj s TYR 59 Ca 0.03 0.90 0.00 0.00 -2.44 0.00 0.00 57.07 55.55 3knj s TYR 59 Cb -0.05 -2.67 -0.00 0.00 0.35 0.00 0.00 41.96 39.59 3knj s TYR 59 CO -0.09 -0.00 -0.15 -0.06 -1.34 0.00 0.00 175.55 173.91 3knj s PHE 60 N 1.25 2.79 0.28 4.97 0.40 -1.26 0.13 117.98 126.54 3knj s PHE 60 Ca 0.27 -1.01 0.09 0.00 -0.60 0.00 0.00 56.93 55.67 3knj s PHE 60 Cb -0.16 -1.89 -0.04 0.00 0.51 0.00 0.00 43.02 41.44 3knj s PHE 60 CO 0.11 -0.46 0.09 -0.51 0.70 0.00 0.00 175.22 175.15 3knj s LEU 61 N 0.81 3.38 -0.12 -0.37 1.02 0.26 -1.94 118.68 121.72 3knj s LEU 61 Ca -0.05 -0.57 -0.09 0.00 0.02 0.00 0.00 54.13 53.44 3knj s LEU 61 Cb -0.15 -1.90 0.04 0.00 0.02 0.00 0.00 46.19 44.20 3knj s LEU 61 CO 0.00 -0.10 0.30 0.86 0.02 0.00 0.00 176.35 177.43 3knj s TRP 62 N -2.30 -0.36 -0.15 0.29 -0.00 -1.03 -2.96 118.94 112.43 3knj s TRP 62 Ca 0.34 0.86 -0.04 0.00 -0.00 0.00 0.00 56.10 57.26 3knj s TRP 62 Cb -0.06 0.12 0.07 0.00 -0.00 0.00 0.00 33.47 33.60 3knj s TRP 62 CO 0.22 -0.20 0.20 0.71 -0.00 0.00 0.00 176.95 177.88 3knj s TYR 63 N 0.60 -0.25 -0.31 5.86 2.02 -0.85 -2.81 117.35 121.62 3knj s TYR 63 Ca -0.04 0.45 -0.21 0.00 -0.37 0.00 0.00 57.07 56.90 3knj s TYR 63 Cb -0.05 -0.29 -0.01 0.00 -0.40 0.00 0.00 41.96 41.21 3knj s TYR 63 CO -0.04 -0.45 0.67 -1.14 -1.57 0.00 0.00 175.55 173.02 3knj s GLN 64 N 2.32 3.89 0.13 -0.62 0.74 -1.25 0.12 119.66 124.98 3knj s GLN 64 Ca 0.04 0.33 0.02 0.00 0.05 0.00 0.00 55.36 55.81 3knj s GLN 64 Cb -0.14 -3.74 -0.04 0.00 1.10 0.00 0.00 33.01 30.19 3knj s GLN 64 CO -0.09 -0.62 -0.04 0.14 -0.55 0.00 0.00 175.29 174.13 3knj s VAL 65 N 2.71 0.69 -0.09 1.34 -7.23 0.41 -0.86 120.40 117.37 3knj s VAL 65 Ca 0.27 -1.96 0.03 0.00 -1.81 0.00 0.00 61.98 58.51 3knj s VAL 65 Cb -0.15 -1.84 0.01 0.00 0.56 0.00 0.00 36.38 34.96 3knj s VAL 65 CO 0.12 -0.73 -0.19 -0.70 -0.31 0.00 0.00 175.10 173.30 3knj s GLU 66 N -3.86 2.46 0.18 4.82 2.12 -0.26 0.32 118.70 124.49 3knj s GLU 66 Ca 0.16 -0.67 -0.16 0.00 0.36 0.00 0.00 54.97 54.66 3knj s GLU 66 Cb 0.05 -1.93 0.02 0.00 0.26 0.00 0.00 34.13 32.54 3knj s GLU 66 CO -0.01 0.09 0.48 0.00 -0.54 0.00 0.00 175.26 175.28 3knj s MET 67 N 0.55 1.32 0.15 4.30 0.23 -0.90 -0.74 119.30 124.22 3knj s MET 67 Ca -0.16 -0.89 -0.31 0.00 -1.03 0.00 0.00 55.69 53.30 3knj s MET 67 Cb -0.17 0.50 -0.11 0.00 -1.53 0.00 0.00 34.83 33.52 3knj s MET 67 CO 0.05 -0.55 1.77 -1.25 -2.03 0.00 0.00 175.02 173.01 3knj s PRO 68 N -3.88 4.14 0.18 3.16 0.04 -1.26 -2.19 135.00 135.19 3knj s PRO 68 Ca 0.10 2.57 -0.13 0.00 0.04 0.00 0.00 61.00 63.58 3knj s PRO 68 Cb -0.00 -3.39 0.14 0.00 0.04 0.00 0.00 34.50 31.29 3knj s PRO 68 CO -0.03 -0.79 1.76 1.05 0.04 0.00 0.00 177.00 179.02 3knj h GLU 69 N 7.86 0.36 -1.13 4.56 9.09 -1.96 -2.54 114.58 130.83 3knj h GLU 69 Ca -0.45 -0.02 0.33 0.00 0.05 0.00 0.00 59.36 59.27 3knj h GLU 69 Cb 1.21 -0.08 -0.05 0.00 -1.65 0.00 0.00 28.75 28.18 3knj h GLU 69 CO 0.95 0.24 1.01 0.38 0.05 0.00 0.00 179.01 181.64 3knj h ASP 70 N 0.37 0.00 -0.34 3.06 2.03 -2.01 0.28 116.42 119.81 3knj h ASP 70 Ca 0.22 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.52 3knj h ASP 70 Cb 0.20 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.70 3knj h ASP 70 CO -0.21 0.00 0.00 0.54 -1.03 0.00 0.00 179.24 178.54 3knj n ARG 71 N -3.70 2.47 0.00 4.15 1.74 -0.95 -4.50 116.66 115.87 3knj n ARG 71 Ca 0.25 -2.24 0.06 0.00 -0.77 0.00 0.00 57.85 55.15 3knj n ARG 71 Cb 1.37 -1.50 0.29 0.00 -1.02 0.00 0.00 32.46 31.59 3knj n ARG 71 CO 0.00 0.00 0.00 1.55 -1.52 0.00 0.00 177.63 177.66 3knj n VAL 72 N 1.46 0.85 -0.09 1.55 3.14 0.99 -1.42 118.33 124.81 3knj n VAL 72 Ca 0.18 0.21 -0.16 0.00 -2.96 0.00 0.00 64.34 61.62 3knj n VAL 72 Cb 0.60 -1.01 -0.08 0.00 -1.06 0.00 0.00 33.84 32.29 3knj n VAL 72 CO 0.00 0.00 0.00 -3.20 -6.46 0.00 0.00 176.83 167.17 3knj n ASN 73 N -1.35 2.12 -0.11 6.55 2.85 -1.26 -4.14 115.26 119.92 3knj n ASN 73 Ca 0.05 0.03 -0.05 0.00 -0.11 0.00 0.00 54.58 54.50 3knj n ASN 73 Cb 0.11 -0.40 0.02 0.00 1.24 0.00 0.00 39.78 40.75 3knj n ASN 73 CO 0.00 0.00 0.00 0.44 -2.11 0.00 0.00 177.26 175.59 3knj h ASP 74 N -0.27 -0.11 -0.27 1.20 3.32 -1.76 -1.87 116.42 116.67 3knj h ASP 74 Ca -0.44 0.08 -0.04 0.00 0.02 0.00 0.00 57.03 56.65 3knj h ASP 74 Cb 1.56 0.13 -0.01 0.00 0.22 0.00 0.00 39.33 41.23 3knj h ASP 74 CO -0.15 -0.02 0.02 0.25 -1.72 0.00 0.00 179.24 177.62 3knj h LEU 75 N 0.13 0.46 -2.06 1.55 6.46 -1.48 -2.06 115.31 118.30 3knj h LEU 75 Ca 0.18 -0.29 0.07 0.00 -0.12 0.00 0.00 57.88 57.72 3knj h LEU 75 Cb 0.24 -0.12 -0.01 0.00 -0.73 0.00 0.00 40.66 40.04 3knj h LEU 75 CO -0.29 0.63 0.19 0.00 -0.62 0.00 0.00 178.44 178.35 3knj h ALA 76 N 0.84 2.14 0.70 1.25 0.00 -1.66 -1.99 119.26 120.54 3knj h ALA 76 Ca 0.08 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.95 3knj h ALA 76 Cb 0.38 0.02 0.01 0.00 0.00 0.00 0.00 17.79 18.20 3knj h ALA 76 CO 0.01 -0.31 -0.34 -0.09 0.00 0.00 0.00 179.25 178.52 3knj h ARG 77 N 0.00 -0.91 -0.86 0.00 2.43 -0.66 -3.14 114.38 111.23 3knj h ARG 77 Ca 0.11 0.06 0.22 0.00 -0.81 0.00 0.00 59.98 59.57 3knj h ARG 77 Cb 0.49 0.21 -0.14 0.00 -0.42 0.00 0.00 29.97 30.10 3knj h ARG 77 CO -0.00 -0.60 0.15 1.49 -1.51 0.00 0.00 179.97 179.50 3knj h GLU 78 N -1.24 0.15 -0.80 0.20 4.57 -0.86 0.53 114.58 117.15 3knj h GLU 78 Ca -0.10 -0.01 0.09 0.00 -1.18 0.00 0.00 59.36 58.17 3knj h GLU 78 Cb 0.73 -0.03 -0.05 0.00 -0.16 0.00 0.00 28.75 29.23 3knj h GLU 78 CO 0.16 0.10 0.52 -0.07 -1.18 0.00 0.00 179.01 178.54 3knj h LEU 79 N 0.16 0.66 -0.74 1.64 3.38 -1.42 -2.76 115.31 116.23 3knj h LEU 79 Ca 0.52 0.02 -0.04 0.00 0.09 0.00 0.00 57.88 58.47 3knj h LEU 79 Cb 1.03 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 41.66 3knj h LEU 79 CO -0.69 0.40 -0.17 0.03 0.09 0.00 0.00 178.44 178.10 3knj h ARG 80 N 0.74 0.00 -0.12 1.13 2.47 -0.84 -3.33 114.38 114.42 3knj h ARG 80 Ca 0.37 0.00 0.02 0.00 -1.26 0.00 0.00 59.98 59.11 3knj h ARG 80 Cb 0.44 0.00 -0.04 0.00 -1.65 0.00 0.00 29.97 28.72 3knj h ARG 80 CO -0.14 0.17 -0.32 0.82 0.56 0.00 0.00 179.97 181.06 3knj h ILE 81 N 0.00 0.00 -0.56 2.04 2.04 -1.48 -3.42 117.51 116.13 3knj h ILE 81 Ca -0.00 0.00 -0.47 0.00 1.00 0.00 0.00 64.86 65.39 3knj h ILE 81 Cb 0.86 0.00 0.01 0.00 -0.74 0.00 0.00 36.82 36.96 3knj h ILE 81 CO 0.02 0.00 0.24 0.54 0.00 0.00 0.00 178.15 178.96 3knj n ARG 82 N -4.22 0.00 -0.09 2.37 5.12 -1.25 -4.82 116.66 113.77 3knj n ARG 82 Ca -0.03 0.00 -0.09 0.00 -1.93 0.00 0.00 57.85 55.80 3knj n ARG 82 Cb 0.21 -0.84 -0.01 0.00 -1.16 0.00 0.00 32.46 30.66 3knj n ARG 82 CO 0.00 0.00 0.00 -0.44 -1.93 0.00 0.00 177.63 175.26 3knj h ASP 83 N 2.35 0.34 -0.75 0.55 3.45 -1.93 -2.88 116.42 117.54 3knj h ASP 83 Ca -0.26 -0.01 -0.02 0.00 0.43 0.00 0.00 57.03 57.17 3knj h ASP 83 Cb 0.78 -0.08 -0.04 0.00 -0.56 0.00 0.00 39.33 39.43 3knj h ASP 83 CO 0.47 0.25 0.41 0.78 -1.57 0.00 0.00 179.24 179.58 3knj h ASN 84 N 0.41 0.96 -2.66 6.45 2.35 -1.93 -3.40 115.58 117.76 3knj h ASN 84 Ca 0.12 -0.08 -0.54 0.00 -0.55 0.00 0.00 56.30 55.24 3knj h ASN 84 Cb -0.04 -0.24 0.01 0.00 0.05 0.00 0.00 38.32 38.10 3knj h ASN 84 CO -0.03 0.78 1.03 -0.69 -1.65 0.00 0.00 177.43 176.87 3knj s VAL 85 N -5.69 3.27 -0.55 2.81 1.01 -1.09 -1.46 120.40 118.70 3knj s VAL 85 Ca -0.11 0.57 0.10 0.00 0.00 0.00 0.00 61.98 62.54 3knj s VAL 85 Cb 0.17 -3.37 -0.09 0.00 0.00 0.00 0.00 36.38 33.09 3knj s VAL 85 CO 0.81 -0.02 0.46 0.54 0.00 0.00 0.00 175.10 176.88 3knj n ARG 86 N 6.21 3.46 -3.52 2.72 1.74 0.13 -4.85 116.66 122.55 3knj n ARG 86 Ca 0.16 -0.12 -0.15 0.00 -0.77 0.00 0.00 57.85 56.98 3knj n ARG 86 Cb 0.42 -0.98 -0.05 0.00 -1.02 0.00 0.00 32.46 30.82 3knj n ARG 86 CO 0.00 0.00 0.00 1.03 -1.52 0.00 0.00 177.63 177.14 3knj s ARG 87 N -1.82 0.96 -0.21 5.56 1.81 -0.93 -4.93 118.95 119.40 3knj s ARG 87 Ca 0.05 0.13 -0.11 0.00 -1.72 0.00 0.00 55.73 54.07 3knj s ARG 87 Cb 0.08 0.45 0.07 0.00 -0.45 0.00 0.00 34.95 35.09 3knj s ARG 87 CO 0.37 -0.32 0.50 0.08 -0.68 0.00 0.00 175.30 175.26 3knj s VAL 88 N -1.53 -0.02 -0.45 3.52 1.01 -1.26 -2.18 120.40 119.50 3knj s VAL 88 Ca -0.07 0.06 0.05 0.00 0.00 0.00 0.00 61.98 62.03 3knj s VAL 88 Cb -0.00 -0.74 0.19 0.00 0.00 0.00 0.00 36.38 35.83 3knj s VAL 88 CO 0.05 0.03 0.51 0.80 0.00 0.00 0.00 175.10 176.49 3knj n MET 89 N 4.28 0.38 -2.83 2.72 0.00 -0.84 -4.97 117.12 115.86 3knj n MET 89 Ca -0.22 -2.73 -0.42 0.00 0.00 0.00 0.00 57.70 54.33 3knj n MET 89 Cb 0.56 -1.55 -0.04 0.00 0.00 0.00 0.00 33.22 32.20 3knj n MET 89 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 175.97 176.05 3knj s VAL 90 N 0.24 4.88 -0.11 1.12 1.01 -1.26 -3.40 120.40 122.88 3knj s VAL 90 Ca 0.32 1.79 -0.00 0.00 0.00 0.00 0.00 61.98 64.09 3knj s VAL 90 Cb 0.05 -4.20 0.02 0.00 0.00 0.00 0.00 36.38 32.25 3knj s VAL 90 CO -0.15 0.07 -0.08 -0.69 0.00 0.00 0.00 175.10 174.26 3knj s VAL 91 N 1.74 1.03 0.37 2.92 1.01 -0.73 -4.95 120.40 121.78 3knj s VAL 91 Ca 0.43 -0.30 -0.23 0.00 0.00 0.00 0.00 61.98 61.88 3knj s VAL 91 Cb -0.18 -1.04 -0.15 0.00 0.00 0.00 0.00 36.38 35.01 3knj s VAL 91 CO 0.17 0.37 0.27 1.17 0.00 0.00 0.00 175.10 177.08 3knj n LYS 92 N 4.84 0.15 -0.47 2.72 4.81 -1.26 -2.01 118.16 126.94 3knj n LYS 92 Ca -0.13 0.05 -0.28 0.00 -0.87 0.00 0.00 58.31 57.08 3knj n LYS 92 Cb 0.50 -1.13 0.26 0.00 0.02 0.00 0.00 35.03 34.68 3knj n LYS 92 CO 0.00 0.00 0.00 0.43 1.17 0.00 0.00 177.40 179.00 3knj n SER 93 N 2.02 -2.02 -3.62 3.14 7.64 -0.16 -4.72 113.62 115.90 3knj n SER 93 Ca 0.12 -0.23 -0.14 0.00 1.01 0.00 0.00 58.87 59.63 3knj n SER 93 Cb 0.37 -1.21 -0.07 0.00 -1.01 0.00 0.00 64.21 62.29 3knj n SER 93 CO 0.00 0.00 0.00 -1.10 -3.01 0.00 0.00 175.04 170.93 3knj s GLN 94 N -4.31 0.85 0.30 1.43 -0.21 -1.26 -4.97 119.66 111.50 3knj s GLN 94 Ca 0.68 0.90 -0.29 0.00 0.02 0.00 0.00 55.36 56.67 3knj s GLN 94 Cb -0.25 0.41 -0.10 0.00 1.00 0.00 0.00 33.01 34.08 3knj s GLN 94 CO 0.66 -0.12 1.18 -1.21 -2.12 0.00 0.00 175.29 173.67 3knj s GLU 95 N 0.19 4.52 1.24 2.91 2.02 -1.26 -4.99 118.70 123.34 3knj s GLU 95 Ca -0.01 1.95 -0.20 0.00 0.02 0.00 0.00 54.97 56.73 3knj s GLU 95 Cb -0.04 -3.13 0.30 0.00 0.10 0.00 0.00 34.13 31.36 3knj s GLU 95 CO 0.02 0.05 1.10 -2.14 0.02 0.00 0.00 175.26 174.31 3knj s PRO 96 N -1.60 -1.56 -0.12 0.39 0.02 -1.26 -5.07 135.00 125.80 3knj s PRO 96 Ca 0.46 -0.13 -0.04 0.00 0.02 0.00 0.00 61.00 61.31 3knj s PRO 96 Cb -0.35 -1.56 0.06 0.00 0.02 0.00 0.00 34.50 32.67 3knj s PRO 96 CO 0.45 -3.92 0.24 0.12 -0.33 0.00 0.00 177.00 173.56 3knj s PHE 97 N -2.96 -0.37 -0.29 6.54 5.36 -1.26 -5.14 117.98 119.86 3knj s PHE 97 Ca 0.71 0.89 -0.02 0.00 -0.96 0.00 0.00 56.93 57.55 3knj s PHE 97 Cb -0.09 -0.09 0.05 0.00 -0.34 0.00 0.00 43.02 42.55 3knj s PHE 97 CO 0.56 -0.33 -0.01 -0.51 -1.46 0.00 0.00 175.22 173.47 3knj s LEU 98 N 2.36 3.79 1.19 6.12 1.02 -1.26 -5.11 118.68 126.80 3knj s LEU 98 Ca 0.01 -1.20 -0.19 0.00 0.02 0.00 0.00 54.13 52.77 3knj s LEU 98 Cb -0.12 -1.71 0.28 0.00 0.02 0.00 0.00 46.19 44.66 3knj s LEU 98 CO -0.08 -0.24 1.11 0.00 0.02 0.00 0.00 176.35 177.16 3knj s ALA 99 N 1.27 0.64 -0.96 4.21 0.00 -1.26 -4.00 121.76 121.66 3knj s ALA 99 Ca -0.04 -0.92 -0.14 0.00 0.00 0.00 0.00 51.96 50.85 3knj s ALA 99 Cb -0.19 -2.90 0.02 0.00 0.00 0.00 0.00 23.12 20.05 3knj s ALA 99 CO -0.01 -3.54 0.61 0.09 0.00 0.00 0.00 175.76 172.91 3knj n ASN 100 N -4.72 -4.35 -0.84 0.00 5.03 -1.26 -5.34 115.26 103.78 3knj n ASN 100 Ca 0.13 -1.09 0.10 0.00 0.87 0.00 0.00 54.58 54.59 3knj n ASN 100 Cb 0.59 -1.53 0.09 0.00 -1.02 0.00 0.00 39.78 37.91 3knj n ASN 100 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43