#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2khj h PHE 2 N 0.00 1.06 -0.81 3.17 3.57 -1.91 0.05 116.94 122.07 2khj h PHE 2 Ca 0.00 0.03 0.17 0.00 3.53 0.00 0.00 57.97 61.70 2khj h PHE 2 Cb 0.00 -0.32 -0.10 0.00 2.79 0.00 0.00 35.95 38.32 2khj h PHE 2 CO 0.00 0.22 0.35 -2.95 -2.23 0.00 0.00 178.31 173.70 2khj h ASN 3 N 0.74 0.33 0.01 0.41 -1.07 -1.94 0.64 115.58 114.70 2khj h ASN 3 Ca 0.59 0.12 -0.00 0.00 0.07 0.00 0.00 56.30 57.08 2khj h ASN 3 Cb 0.94 0.09 0.00 0.00 -2.07 0.00 0.00 38.32 37.28 2khj h ASN 3 CO -0.39 0.09 -0.01 -1.13 0.07 0.00 0.00 177.43 176.07 2khj h ASN 4 N 0.46 -0.01 -0.66 6.14 -0.00 -1.85 -3.42 115.58 116.23 2khj h ASN 4 Ca 0.46 -0.70 0.14 0.00 -0.00 0.00 0.00 56.30 56.21 2khj h ASN 4 Cb 0.76 0.00 -0.04 0.00 -0.00 0.00 0.00 38.32 39.04 2khj h ASN 4 CO -0.44 0.82 0.45 -0.25 -0.00 0.00 0.00 177.43 178.01 2khj h TRP 5 N -0.98 0.34 -0.98 0.67 7.01 -0.70 -3.16 115.95 118.16 2khj h TRP 5 Ca -0.00 0.01 0.28 0.00 2.11 0.00 0.00 58.89 61.29 2khj h TRP 5 Cb 0.71 -0.11 -0.05 0.00 -2.10 0.00 0.00 29.16 27.61 2khj h TRP 5 CO 0.19 0.14 0.70 -0.24 -2.79 0.00 0.00 178.44 176.44 2khj h VAL 6 N 0.30 0.52 -0.12 2.65 3.04 -0.95 0.64 116.25 122.33 2khj h VAL 6 Ca 0.32 -0.02 -0.12 0.00 -1.01 0.00 0.00 66.70 65.87 2khj h VAL 6 Cb 0.84 0.46 -0.01 0.00 -2.01 0.00 0.00 31.29 30.57 2khj h VAL 6 CO -0.08 0.01 -0.46 0.00 -1.01 0.00 0.00 177.57 176.03 2khj h ALA 7 N 1.52 1.00 0.05 3.17 0.00 -1.83 -3.34 119.26 119.84 2khj h ALA 7 Ca 0.48 -0.45 -0.38 0.00 0.00 0.00 0.00 54.91 54.56 2khj h ALA 7 Cb 1.80 -0.09 -0.05 0.00 0.00 0.00 0.00 17.79 19.45 2khj h ALA 7 CO -0.04 0.63 -2.26 -0.11 0.00 0.00 0.00 179.25 177.48 2khj n LEU 8 N -3.98 2.80 -4.02 0.00 7.94 -0.00 -4.99 117.00 114.74 2khj n LEU 8 Ca -0.02 0.03 -0.27 0.00 -1.11 0.00 0.00 56.01 54.64 2khj n LEU 8 Cb 0.52 -1.00 -0.17 0.00 0.53 0.00 0.00 43.42 43.30 2khj n LEU 8 CO 0.43 0.89 -0.48 0.21 -1.11 0.00 0.00 177.39 177.33 2khj s ASN 9 N -6.77 2.15 0.22 1.96 3.04 0.20 -5.15 114.94 110.60 2khj s ASN 9 Ca -0.29 -0.36 0.07 0.00 0.04 0.00 0.00 52.86 52.31 2khj s ASN 9 Cb 0.08 -0.95 -0.04 0.00 -1.54 0.00 0.00 41.25 38.80 2khj s ASN 9 CO 0.67 0.00 0.16 -1.59 -3.04 0.00 0.00 177.10 173.30 2khj s LYS 10 N 0.97 2.86 0.45 0.43 0.00 -1.26 -3.69 119.74 119.50 2khj s LYS 10 Ca -0.08 -1.02 -0.23 0.00 0.00 0.00 0.00 55.97 54.65 2khj s LYS 10 Cb -0.15 -2.56 -0.10 0.00 0.00 0.00 0.00 37.83 35.02 2khj s LYS 10 CO -0.00 0.43 0.86 1.63 0.00 0.00 0.00 175.35 178.26 2khj n LYS 11 N -0.86 1.04 0.00 1.78 5.02 -1.26 -4.03 118.16 119.85 2khj n LYS 11 Ca -0.08 0.38 0.00 0.00 -2.02 0.00 0.00 58.31 56.59 2khj n LYS 11 Cb 0.57 -1.90 0.00 0.00 -0.02 0.00 0.00 35.03 33.68 2khj n LYS 11 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 2khj n GLY 12 N 1.39 0.53 3.94 0.72 0.00 0.20 -4.98 105.19 106.99 2khj n GLY 12 Ca 0.11 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.89 2khj n GLY 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2khj s ALA 13 N -2.00 3.64 -0.06 4.61 0.00 -1.25 -4.83 121.76 121.87 2khj s ALA 13 Ca 0.00 -0.97 0.05 0.00 0.00 0.00 0.00 51.96 51.03 2khj s ALA 13 Cb 0.00 -2.26 -0.02 0.00 0.00 0.00 0.00 23.12 20.84 2khj s ALA 13 CO 0.00 -0.52 -0.19 0.96 0.00 0.00 0.00 175.76 176.01 2khj s ILE 14 N -2.69 2.64 0.11 0.00 -4.36 -1.26 0.42 121.20 116.06 2khj s ILE 14 Ca 0.50 -0.87 0.09 0.00 -0.26 0.00 0.00 60.65 60.12 2khj s ILE 14 Cb -0.10 -2.01 -0.04 0.00 1.25 0.00 0.00 42.46 41.56 2khj s ILE 14 CO 0.40 0.58 -0.24 -0.69 0.24 0.00 0.00 174.94 175.23 2khj s VAL 15 N -0.45 1.95 -0.18 8.37 1.01 0.35 -4.93 120.40 126.52 2khj s VAL 15 Ca 0.05 -1.63 -0.05 0.00 0.00 0.00 0.00 61.98 60.35 2khj s VAL 15 Cb -0.12 -1.75 -0.03 0.00 0.00 0.00 0.00 36.38 34.48 2khj s VAL 15 CO 0.01 0.01 0.01 -0.89 0.00 0.00 0.00 175.10 174.24 2khj s THR 16 N -1.11 4.20 0.22 3.92 2.01 -1.26 -0.99 115.64 122.63 2khj s THR 16 Ca 0.10 -0.24 -0.12 0.00 0.31 0.00 0.00 61.69 61.73 2khj s THR 16 Cb -0.10 -2.88 -0.00 0.00 0.01 0.00 0.00 72.50 69.53 2khj s THR 16 CO 0.05 0.46 0.43 -0.83 -0.69 0.00 0.00 174.62 174.04 2khj s GLY 17 N 0.58 0.45 -0.09 4.40 0.00 -0.15 -4.94 107.32 107.57 2khj s GLY 17 Ca -0.00 -0.80 -0.00 0.00 0.00 0.00 0.00 44.72 43.92 2khj s GLY 17 CO 0.02 -0.64 -0.06 -1.59 0.00 0.00 0.00 173.10 170.83 2khj s LYS 18 N -3.99 2.96 0.10 2.90 -2.85 -1.23 -1.85 119.74 115.79 2khj s LYS 18 Ca 0.20 -0.54 -0.31 0.00 -1.00 0.00 0.00 55.97 54.32 2khj s LYS 18 Cb 0.00 -2.67 -0.08 0.00 -2.06 0.00 0.00 37.83 33.03 2khj s LYS 18 CO 0.05 0.57 1.43 0.08 0.10 0.00 0.00 175.35 177.58 2khj s VAL 19 N -0.55 3.27 0.00 1.79 1.01 -0.62 -0.13 120.40 125.16 2khj s VAL 19 Ca 0.08 0.87 0.00 0.00 0.00 0.00 0.00 61.98 62.94 2khj s VAL 19 Cb -0.12 -3.56 0.00 0.00 0.00 0.00 0.00 36.38 32.70 2khj s VAL 19 CO 0.02 0.05 0.04 0.35 0.00 0.00 0.00 175.10 175.56 2khj n THR 20 N 4.10 0.00 -3.48 3.92 -2.24 -0.93 -0.00 114.28 115.64 2khj n THR 20 Ca 0.12 -0.17 -0.15 0.00 -2.27 0.00 0.00 64.05 61.58 2khj n THR 20 Cb 0.42 1.14 -0.04 0.00 -2.10 0.00 0.00 70.33 69.74 2khj n THR 20 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2khj s ALA 21 N -0.27 -1.71 0.00 6.98 0.00 -1.14 -5.03 121.76 120.59 2khj s ALA 21 Ca 0.00 0.97 0.07 0.00 0.00 0.00 0.00 51.96 53.00 2khj s ALA 21 Cb 0.00 0.36 -0.03 0.00 0.00 0.00 0.00 23.12 23.46 2khj s ALA 21 CO 0.00 -0.55 -0.21 0.14 0.00 0.00 0.00 175.76 175.14 2khj s VAL 22 N -2.34 2.50 0.37 0.00 -7.23 -1.26 -0.82 120.40 111.62 2khj s VAL 22 Ca -0.05 -1.10 0.08 0.00 -1.81 0.00 0.00 61.98 59.09 2khj s VAL 22 Cb -0.00 -1.97 -0.02 0.00 0.56 0.00 0.00 36.38 34.94 2khj s VAL 22 CO -0.01 0.47 0.32 -1.81 -0.31 0.00 0.00 175.10 173.76 2khj s ASP 23 N -1.00 5.19 0.20 4.85 1.11 -0.07 -4.87 116.67 122.07 2khj s ASP 23 Ca 0.12 -0.59 -0.11 0.00 0.18 0.00 0.00 52.55 52.15 2khj s ASP 23 Cb -0.10 -0.82 0.20 0.00 1.07 0.00 0.00 42.92 43.27 2khj s ASP 23 CO 0.02 -0.46 1.79 0.00 1.18 0.00 0.00 175.17 177.69 2khj h ALA 24 N 1.17 0.77 -0.10 5.23 0.00 -2.01 -2.48 119.26 121.83 2khj h ALA 24 Ca -0.43 0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.50 2khj h ALA 24 Cb 1.26 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.97 2khj h ALA 24 CO 0.58 -0.04 0.00 0.36 0.00 0.00 0.00 179.25 180.15 2khj n LYS 25 N -4.85 1.55 -4.44 0.00 2.85 -1.25 -3.53 118.16 108.50 2khj n LYS 25 Ca 0.07 -1.63 -0.21 0.00 -1.05 0.00 0.00 58.31 55.49 2khj n LYS 25 Cb 0.16 -1.33 -0.10 0.00 -0.65 0.00 0.00 35.03 33.11 2khj n LYS 25 CO 0.00 0.00 0.00 0.20 -0.05 0.00 0.00 177.40 177.55 2khj s GLY 26 N -1.32 2.08 -0.03 2.58 0.00 -0.94 -3.67 107.32 106.02 2khj s GLY 26 Ca 0.22 -1.93 -0.02 0.00 0.00 0.00 0.00 44.72 42.99 2khj s GLY 26 CO 0.21 -1.78 0.07 0.00 0.00 0.00 0.00 173.10 171.60 2khj s ALA 27 N -3.36 -0.14 -0.30 3.20 0.00 -1.23 -0.89 121.76 119.03 2khj s ALA 27 Ca 0.35 0.28 -0.12 0.00 0.00 0.00 0.00 51.96 52.47 2khj s ALA 27 Cb 0.08 -0.18 -0.04 0.00 0.00 0.00 0.00 23.12 22.98 2khj s ALA 27 CO 0.15 -0.06 0.21 0.99 0.00 0.00 0.00 175.76 177.05 2khj s THR 28 N 0.36 5.30 -0.07 0.00 2.01 0.00 0.16 115.64 123.40 2khj s THR 28 Ca -0.03 0.03 -0.04 0.00 0.31 0.00 0.00 61.69 61.96 2khj s THR 28 Cb -0.04 -3.61 -0.04 0.00 0.01 0.00 0.00 72.50 68.82 2khj s THR 28 CO -0.01 0.14 0.11 0.54 -0.69 0.00 0.00 174.62 174.71 2khj s VAL 29 N 1.75 5.11 -0.23 3.82 0.11 0.12 -2.20 120.40 128.89 2khj s VAL 29 Ca 0.07 -0.08 -0.15 0.00 -2.93 0.00 0.00 61.98 58.89 2khj s VAL 29 Cb -0.17 -3.27 -0.04 0.00 -1.53 0.00 0.00 36.38 31.38 2khj s VAL 29 CO 0.11 0.50 0.39 -0.70 -3.33 0.00 0.00 175.10 172.07 2khj s GLU 30 N -1.33 4.12 -0.00 1.54 2.56 0.81 -1.48 118.70 124.92 2khj s GLU 30 Ca 0.19 0.14 0.03 0.00 0.00 0.00 0.00 54.97 55.33 2khj s GLU 30 Cb -0.12 -3.58 -0.05 0.00 2.00 0.00 0.00 34.13 32.39 2khj s GLU 30 CO 0.09 -0.12 0.07 1.28 -0.56 0.00 0.00 175.26 176.01 2khj n LEU 31 N 4.77 0.00 0.00 2.70 4.77 -1.26 -3.58 117.00 124.41 2khj n LEU 31 Ca -0.08 -0.01 0.00 0.00 -0.03 0.00 0.00 56.01 55.89 2khj n LEU 31 Cb 0.51 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.60 2khj n LEU 31 CO 0.39 0.00 0.00 0.00 -1.33 0.00 0.00 177.39 176.45 2khj n ALA 32 N -1.60 0.00 -0.84 -1.18 0.00 -1.22 -4.50 120.51 111.18 2khj n ALA 32 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.43 2khj n ALA 32 Cb 0.08 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.53 2khj n ALA 32 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 2khj n ASP 33 N -2.19 -2.19 0.00 0.00 2.03 -1.26 0.52 116.55 113.46 2khj n ASP 33 Ca 0.00 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.31 2khj n ASP 33 Cb 0.00 -0.39 0.00 0.00 -0.72 0.00 0.00 41.12 40.01 2khj n ASP 33 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2khj n GLY 34 N -2.63 2.96 3.79 0.27 0.00 -1.26 -4.74 105.19 103.57 2khj n GLY 34 Ca 0.00 -0.30 -0.39 0.00 0.00 0.00 0.00 46.02 45.33 2khj n GLY 34 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2khj s VAL 35 N -2.24 4.85 0.14 1.61 -7.23 -1.26 -5.09 120.40 111.19 2khj s VAL 35 Ca 0.00 1.20 0.07 0.00 -1.81 0.00 0.00 61.98 61.44 2khj s VAL 35 Cb 0.00 -3.90 -0.04 0.00 0.56 0.00 0.00 36.38 33.00 2khj s VAL 35 CO 0.00 0.48 -0.16 -1.61 -0.31 0.00 0.00 175.10 173.50 2khj s GLU 36 N -0.60 1.14 0.00 4.82 2.02 -1.26 -3.39 118.70 121.43 2khj s GLU 36 Ca 0.29 -1.31 0.00 0.00 0.02 0.00 0.00 54.97 53.97 2khj s GLU 36 Cb -0.19 -1.12 0.00 0.00 0.10 0.00 0.00 34.13 32.92 2khj s GLU 36 CO 0.17 0.22 0.00 0.41 0.02 0.00 0.00 175.26 176.09 2khj n GLY 37 N 0.46 6.51 3.38 -1.39 0.00 -0.55 -4.45 105.19 109.15 2khj n GLY 37 Ca -0.15 -1.82 -0.38 0.00 0.00 0.00 0.00 46.02 43.68 2khj n GLY 37 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2khj s TYR 38 N 0.03 3.15 -0.20 1.61 1.51 -1.25 -0.71 117.35 121.50 2khj s TYR 38 Ca 0.00 -0.80 -0.04 0.00 -1.01 0.00 0.00 57.07 55.21 2khj s TYR 38 Cb 0.00 -2.29 0.07 0.00 -0.11 0.00 0.00 41.96 39.63 2khj s TYR 38 CO 0.00 -0.52 0.09 -1.17 -1.11 0.00 0.00 175.55 172.84 2khj s LEU 39 N 1.55 0.62 0.07 -1.29 1.98 0.12 -3.55 118.68 118.17 2khj s LEU 39 Ca 0.04 -0.83 -0.27 0.00 -2.89 0.00 0.00 54.13 50.18 2khj s LEU 39 Cb -0.17 -0.35 -0.06 0.00 0.66 0.00 0.00 46.19 46.27 2khj s LEU 39 CO 0.04 -0.36 0.85 0.00 -1.89 0.00 0.00 176.35 174.98 2khj s ARG 40 N 2.06 4.58 -0.07 1.98 3.03 -1.25 -3.50 118.95 125.78 2khj s ARG 40 Ca 0.03 1.23 -0.27 0.00 2.03 0.00 0.00 55.73 58.75 2khj s ARG 40 Cb -0.16 -3.37 -0.23 0.00 -1.03 0.00 0.00 34.95 30.16 2khj s ARG 40 CO -0.15 0.25 1.03 0.00 -1.13 0.00 0.00 175.30 175.30 2khj h ALA 41 N 5.66 0.01 0.19 7.88 0.00 -1.88 -3.40 119.26 127.72 2khj h ALA 41 Ca -0.43 -0.39 -0.27 0.00 0.00 0.00 0.00 54.91 53.82 2khj h ALA 41 Cb 1.21 0.00 0.03 0.00 0.00 0.00 0.00 17.79 19.02 2khj h ALA 41 CO 0.71 -0.08 -1.20 1.03 0.00 0.00 0.00 179.25 179.71 2khj h SER 42 N -0.68 0.62 0.00 0.00 0.87 -1.90 -3.46 113.55 109.01 2khj h SER 42 Ca -0.01 -0.93 0.00 0.00 -1.23 0.00 0.00 61.79 59.62 2khj h SER 42 Cb 0.79 -0.20 0.00 0.00 -0.44 0.00 0.00 62.40 62.55 2khj h SER 42 CO 0.01 1.57 0.00 -1.84 -0.53 0.00 0.00 176.83 176.04 2khj n GLU 43 N -3.91 0.00 0.00 2.24 0.28 -1.26 -5.02 120.64 112.96 2khj n GLU 43 Ca -0.17 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 56.83 2khj n GLU 43 Cb 0.96 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.83 2khj n GLU 43 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 2khj n ALA 44 N -0.80 0.00 0.00 -1.84 0.00 -1.26 -4.65 120.51 111.95 2khj n ALA 44 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 2khj n ALA 44 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 2khj n ALA 44 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 2khj n SER 45 N 0.00 0.00 -3.80 0.00 2.88 -1.24 -3.89 113.62 107.56 2khj n SER 45 Ca 0.00 0.00 -0.34 0.00 -1.33 0.00 0.00 58.87 57.20 2khj n SER 45 Cb 0.00 0.00 -0.11 0.00 -0.75 0.00 0.00 64.21 63.35 2khj n SER 45 CO 0.00 0.00 0.00 -1.14 -1.23 0.00 0.00 175.04 172.67 2khj n ARG 46 N 0.00 0.02 -1.30 -1.46 3.00 -1.23 -3.95 116.66 111.74 2khj n ARG 46 Ca 0.00 -1.09 -0.19 0.00 -0.00 0.00 0.00 57.85 56.57 2khj n ARG 46 Cb 0.00 -2.73 0.12 0.00 0.00 0.00 0.00 32.46 29.85 2khj n ARG 46 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.63 177.23 2khj n ASP 47 N 11.27 4.53 0.00 6.15 5.75 -1.26 -3.75 116.55 139.25 2khj n ASP 47 Ca 0.42 -3.77 0.00 0.00 -0.01 0.00 0.00 54.79 51.43 2khj n ASP 47 Cb 0.42 -0.67 0.00 0.00 -1.03 0.00 0.00 41.12 39.84 2khj n ASP 47 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 2khj n ARG 48 N -0.97 0.00 -3.50 0.11 1.74 -1.26 -5.07 116.66 107.70 2khj n ARG 48 Ca 0.46 0.00 -0.12 0.00 -0.77 0.00 0.00 57.85 57.43 2khj n ARG 48 Cb 1.00 0.00 -0.04 0.00 -1.02 0.00 0.00 32.46 32.40 2khj n ARG 48 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 2khj s VAL 49 N -2.00 0.00 -0.02 1.55 0.11 -1.26 -5.15 120.40 113.63 2khj s VAL 49 Ca 0.00 0.00 -0.29 0.00 -2.93 0.00 0.00 61.98 58.76 2khj s VAL 49 Cb 0.00 -1.00 -0.03 0.00 -1.53 0.00 0.00 36.38 33.82 2khj s VAL 49 CO 0.00 0.00 0.94 -1.61 -3.33 0.00 0.00 175.10 171.10 2khj s GLU 50 N -2.40 4.53 0.00 1.54 2.02 -1.26 -3.68 118.70 119.45 2khj s GLU 50 Ca -0.01 1.34 0.00 0.00 0.02 0.00 0.00 54.97 56.32 2khj s GLU 50 Cb -0.01 -3.47 0.00 0.00 0.10 0.00 0.00 34.13 30.76 2khj s GLU 50 CO -0.03 -0.06 0.00 -0.25 0.02 0.00 0.00 175.26 174.94 2khj n ASP 51 N 3.98 0.00 0.02 -0.19 8.00 -1.25 -4.90 116.55 122.21 2khj n ASP 51 Ca 0.05 0.00 0.01 0.00 0.71 0.00 0.00 54.79 55.56 2khj n ASP 51 Cb 0.51 0.00 0.03 0.00 -0.02 0.00 0.00 41.12 41.64 2khj n ASP 51 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2khj n ALA 52 N -3.00 0.43 -0.03 2.24 0.00 -1.25 -4.28 120.51 114.62 2khj n ALA 52 Ca 0.00 0.01 0.01 0.00 0.00 0.00 0.00 53.44 53.46 2khj n ALA 52 Cb 0.00 -0.44 0.33 0.00 0.00 0.00 0.00 19.45 19.34 2khj n ALA 52 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 2khj h THR 53 N 0.00 1.17 0.12 0.00 2.02 -1.89 0.41 112.91 114.74 2khj h THR 53 Ca 0.00 -0.55 -0.29 0.00 0.77 0.00 0.00 66.41 66.34 2khj h THR 53 Cb 0.61 0.70 -0.00 0.00 -1.74 0.00 0.00 68.15 67.72 2khj h THR 53 CO 0.00 0.21 -1.38 0.25 0.37 0.00 0.00 175.52 174.97 2khj h LEU 54 N 0.59 0.40 -3.15 2.58 5.85 -1.99 -3.39 115.31 116.20 2khj h LEU 54 Ca 0.14 -0.48 0.00 0.00 0.84 0.00 0.00 57.88 58.38 2khj h LEU 54 Cb 0.15 -0.13 0.00 0.00 0.37 0.00 0.00 40.66 41.06 2khj h LEU 54 CO -0.01 1.39 0.00 0.55 -0.34 0.00 0.00 178.44 180.03 2khj n VAL 55 N -3.49 2.26 -4.40 1.05 3.14 -1.01 -4.64 118.33 111.24 2khj n VAL 55 Ca -0.12 -1.18 -0.22 0.00 -2.96 0.00 0.00 64.34 59.86 2khj n VAL 55 Cb 1.03 -0.23 -0.16 0.00 -1.06 0.00 0.00 33.84 33.42 2khj n VAL 55 CO 0.00 0.00 0.00 -1.48 -6.46 0.00 0.00 176.83 168.89 2khj s LEU 56 N -2.26 1.61 0.13 6.55 0.05 0.14 -4.45 118.68 120.45 2khj s LEU 56 Ca 0.47 -0.21 0.07 0.00 0.05 0.00 0.00 54.13 54.51 2khj s LEU 56 Cb 0.35 -0.62 -0.04 0.00 -2.05 0.00 0.00 46.19 43.83 2khj s LEU 56 CO 0.15 0.02 -0.07 -0.44 -0.55 0.00 0.00 176.35 175.47 2khj s SER 57 N 0.54 4.51 -0.12 1.48 0.01 -1.26 -4.86 113.70 114.00 2khj s SER 57 Ca -0.09 -0.40 -0.30 0.00 1.31 0.00 0.00 55.95 56.47 2khj s SER 57 Cb -0.13 -0.89 -0.02 0.00 0.21 0.00 0.00 66.02 65.19 2khj s SER 57 CO 0.02 0.14 1.22 0.54 0.41 0.00 0.00 173.24 175.57 2khj s VAL 58 N -1.42 4.30 0.00 3.43 0.11 -1.26 -2.81 120.40 122.75 2khj s VAL 58 Ca 0.24 1.59 0.00 0.00 -2.93 0.00 0.00 61.98 60.88 2khj s VAL 58 Cb -0.10 -4.03 0.00 0.00 -1.53 0.00 0.00 36.38 30.72 2khj s VAL 58 CO 0.15 -0.08 0.00 0.61 -3.33 0.00 0.00 175.10 172.46 2khj n GLY 59 N 3.48 0.53 3.81 6.54 0.00 1.00 -4.98 105.19 115.57 2khj n GLY 59 Ca 0.12 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.79 2khj n GLY 59 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2khj s ASP 60 N -2.24 5.94 -0.08 1.61 2.15 -1.12 -4.86 116.67 118.07 2khj s ASP 60 Ca 0.00 0.31 0.05 0.00 0.43 0.00 0.00 52.55 53.34 2khj s ASP 60 Cb 0.00 -1.82 -0.01 0.00 -0.30 0.00 0.00 42.92 40.79 2khj s ASP 60 CO 0.00 0.36 -0.23 -1.83 -0.17 0.00 0.00 175.17 173.31 2khj s GLU 61 N -1.19 2.82 0.13 4.34 -1.05 -1.26 -1.59 118.70 120.89 2khj s GLU 61 Ca 0.17 -0.86 -0.02 0.00 -0.15 0.00 0.00 54.97 54.11 2khj s GLU 61 Cb -0.12 -2.28 -0.04 0.00 -0.44 0.00 0.00 34.13 31.26 2khj s GLU 61 CO 0.07 0.30 0.06 0.08 0.95 0.00 0.00 175.26 176.72 2khj s VAL 62 N 0.04 0.11 -0.14 1.83 1.01 -0.77 -4.89 120.40 117.60 2khj s VAL 62 Ca -0.09 -1.86 -0.16 0.00 0.00 0.00 0.00 61.98 59.87 2khj s VAL 62 Cb -0.15 -1.98 -0.04 0.00 0.00 0.00 0.00 36.38 34.20 2khj s VAL 62 CO 0.06 -0.50 0.37 -0.70 0.00 0.00 0.00 175.10 174.33 2khj s GLU 63 N -4.03 4.27 0.25 2.72 2.12 -1.26 -0.98 118.70 121.79 2khj s GLU 63 Ca 0.22 0.25 0.01 0.00 0.36 0.00 0.00 54.97 55.81 2khj s GLU 63 Cb 0.07 -3.42 -0.05 0.00 0.26 0.00 0.00 34.13 31.00 2khj s GLU 63 CO 0.01 0.23 0.11 0.00 -0.54 0.00 0.00 175.26 175.07 2khj s ALA 64 N 0.44 1.61 -0.17 6.30 0.00 -0.16 -4.32 121.76 125.46 2khj s ALA 64 Ca 0.21 -1.82 -0.09 0.00 0.00 0.00 0.00 51.96 50.26 2khj s ALA 64 Cb -0.14 1.14 -0.05 0.00 0.00 0.00 0.00 23.12 24.08 2khj s ALA 64 CO 0.07 -0.50 0.14 0.21 0.00 0.00 0.00 175.76 175.68 2khj s LYS 65 N -4.05 3.95 -0.44 0.00 2.20 0.85 -0.49 119.74 121.76 2khj s LYS 65 Ca 0.38 -0.18 -0.19 0.00 -0.36 0.00 0.00 55.97 55.62 2khj s LYS 65 Cb 0.07 -3.35 0.03 0.00 -1.51 0.00 0.00 37.83 33.08 2khj s LYS 65 CO 0.14 0.46 0.54 0.12 -0.36 0.00 0.00 175.35 176.24 2khj s PHE 66 N -0.09 3.12 0.00 4.03 5.36 0.17 -2.06 117.98 128.50 2khj s PHE 66 Ca 0.10 -0.32 0.00 0.00 -0.96 0.00 0.00 56.93 55.75 2khj s PHE 66 Cb -0.11 -3.17 0.00 0.00 -0.34 0.00 0.00 43.02 39.40 2khj s PHE 66 CO 0.00 -0.82 0.15 -2.37 -1.46 0.00 0.00 175.22 170.72 2khj n THR 67 N 5.60 0.00 -3.64 0.12 5.66 -1.08 0.60 114.28 121.54 2khj n THR 67 Ca -0.05 0.00 -0.07 0.00 -3.05 0.00 0.00 64.05 60.87 2khj n THR 67 Cb 0.47 0.84 -0.07 0.00 -1.55 0.00 0.00 70.33 70.02 2khj n THR 67 CO 0.00 0.00 0.00 -0.83 -3.05 0.00 0.00 175.07 171.19 2khj s GLY 68 N 0.00 -0.18 0.01 1.09 0.00 -1.09 -4.95 107.32 102.21 2khj s GLY 68 Ca 0.00 2.75 0.05 0.00 0.00 0.00 0.00 44.72 47.53 2khj s GLY 68 CO 0.00 2.14 -0.16 -1.34 0.00 0.00 0.00 173.10 173.73 2khj s VAL 69 N 0.75 1.31 -0.19 1.40 -7.23 -1.26 0.48 120.40 115.66 2khj s VAL 69 Ca -0.02 -0.88 -0.15 0.00 -1.81 0.00 0.00 61.98 59.12 2khj s VAL 69 Cb -0.05 -1.13 -0.04 0.00 0.56 0.00 0.00 36.38 35.73 2khj s VAL 69 CO -0.10 0.23 0.36 -1.81 -0.31 0.00 0.00 175.10 173.47 2khj s ASP 70 N -0.75 6.43 0.40 4.85 1.01 0.10 -4.98 116.67 123.73 2khj s ASP 70 Ca 0.05 0.51 0.29 0.00 0.71 0.00 0.00 52.55 54.10 2khj s ASP 70 Cb -0.07 -2.21 1.16 0.00 1.01 0.00 0.00 42.92 42.80 2khj s ASP 70 CO 0.00 -0.01 1.85 0.08 0.21 0.00 0.00 175.17 177.30 2khj h ARG 71 N 7.14 0.00 0.11 8.23 0.11 -1.98 -1.31 114.38 126.69 2khj h ARG 71 Ca -0.38 0.00 -0.27 0.00 0.10 0.00 0.00 59.98 59.43 2khj h ARG 71 Cb 1.16 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 32.24 2khj h ARG 71 CO 0.73 0.00 -1.30 1.57 0.10 0.00 0.00 179.97 181.07 2khj h LYS 72 N 0.00 0.23 0.00 0.08 2.10 -1.96 -3.37 116.57 113.64 2khj h LYS 72 Ca 0.00 -0.39 0.00 0.00 -2.00 0.00 0.00 60.65 58.26 2khj h LYS 72 Cb 0.46 0.14 0.00 0.00 -0.90 0.00 0.00 32.23 31.93 2khj h LYS 72 CO 0.00 1.15 -1.18 0.09 -2.00 0.00 0.00 179.45 177.51 2khj n ASN 73 N -3.48 1.11 -3.71 7.07 4.13 -1.15 -5.01 115.26 114.22 2khj n ASN 73 Ca -0.10 -0.43 -0.25 0.00 1.68 0.00 0.00 54.58 55.48 2khj n ASN 73 Cb 1.02 1.34 0.05 0.00 -1.54 0.00 0.00 39.78 40.65 2khj n ASN 73 CO 0.00 0.00 0.00 0.54 0.28 0.00 0.00 177.26 178.08 2khj n ARG 74 N -1.68 -6.47 -4.25 3.52 1.74 -0.50 -5.01 116.66 104.01 2khj n ARG 74 Ca 0.00 0.71 -0.14 0.00 -0.77 0.00 0.00 57.85 57.66 2khj n ARG 74 Cb 0.31 -5.63 -0.10 0.00 -1.02 0.00 0.00 32.46 26.01 2khj n ARG 74 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 2khj s ALA 75 N -3.37 1.39 -0.02 7.54 0.00 -1.21 -3.76 121.76 122.33 2khj s ALA 75 Ca 0.47 -1.55 -0.11 0.00 0.00 0.00 0.00 51.96 50.76 2khj s ALA 75 Cb -0.22 0.35 -0.05 0.00 0.00 0.00 0.00 23.12 23.19 2khj s ALA 75 CO 0.78 -0.24 0.33 0.96 0.00 0.00 0.00 175.76 177.59 2khj s ILE 76 N -3.53 5.19 -0.14 0.00 -5.25 -1.26 -0.72 121.20 115.49 2khj s ILE 76 Ca 0.21 0.55 -0.01 0.00 -0.99 0.00 0.00 60.65 60.41 2khj s ILE 76 Cb 0.05 -3.61 -0.02 0.00 2.95 0.00 0.00 42.46 41.83 2khj s ILE 76 CO 0.02 0.52 -0.11 -0.44 -1.79 0.00 0.00 174.94 173.15 2khj s SER 77 N -1.24 4.16 0.05 4.36 0.01 0.18 -3.79 113.70 117.42 2khj s SER 77 Ca 0.23 -0.30 0.07 0.00 1.31 0.00 0.00 55.95 57.27 2khj s SER 77 Cb -0.15 -1.65 -0.03 0.00 0.21 0.00 0.00 66.02 64.41 2khj s SER 77 CO 0.12 0.16 -0.21 -0.76 0.41 0.00 0.00 173.24 172.96 2khj s LEU 78 N 0.40 2.17 0.00 2.44 1.43 -1.23 -2.63 118.68 121.26 2khj s LEU 78 Ca -0.09 -0.53 0.01 0.00 -1.03 0.00 0.00 54.13 52.49 2khj s LEU 78 Cb -0.16 -0.96 -0.04 0.00 0.03 0.00 0.00 46.19 45.07 2khj s LEU 78 CO 0.05 0.15 0.02 -0.44 0.23 0.00 0.00 176.35 176.36 2khj s SER 79 N -1.21 5.24 0.41 2.29 0.01 -0.87 -4.54 113.70 115.03 2khj s SER 79 Ca 0.07 0.02 0.11 0.00 1.31 0.00 0.00 55.95 57.46 2khj s SER 79 Cb -0.09 -1.40 0.61 0.00 0.21 0.00 0.00 66.02 65.35 2khj s SER 79 CO 0.02 0.28 1.23 1.62 0.41 0.00 0.00 173.24 176.79 2khj h VAL 80 N 3.44 0.00 -0.66 3.43 3.04 -1.85 0.24 116.25 123.89 2khj h VAL 80 Ca -0.49 0.00 -0.02 0.00 -1.01 0.00 0.00 66.70 65.18 2khj h VAL 80 Cb 1.18 0.25 -0.03 0.00 -2.01 0.00 0.00 31.29 30.67 2khj h VAL 80 CO 0.58 0.00 0.32 0.03 -1.01 0.00 0.00 177.57 177.49 2khj h ARG 81 N 0.00 0.95 0.00 4.17 3.08 -1.89 -3.40 114.38 117.29 2khj h ARG 81 Ca 0.00 -0.14 0.00 0.00 0.07 0.00 0.00 59.98 59.91 2khj h ARG 81 Cb 0.98 -0.17 0.00 0.00 0.08 0.00 0.00 29.97 30.85 2khj h ARG 81 CO 0.00 0.76 0.00 0.00 -1.07 0.00 0.00 179.97 179.66 2khj n ALA 82 N -2.36 0.00 -3.08 0.04 0.00 -1.26 -4.75 120.51 109.10 2khj n ALA 82 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.49 2khj n ALA 82 Cb 0.13 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.58 2khj n ALA 82 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.50 177.86 2khj n LYS 83 N 0.00 3.12 -1.70 0.00 2.85 -1.26 -4.88 118.16 116.29 2khj n LYS 83 Ca 0.00 0.00 -0.01 0.00 -1.05 0.00 0.00 58.31 57.25 2khj n LYS 83 Cb 0.00 0.00 0.00 0.00 -0.65 0.00 0.00 35.03 34.38 2khj n LYS 83 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 177.40 173.88 2khj n ASP 84 N -0.13 -2.87 -4.04 -5.58 2.03 -1.26 -5.04 116.55 99.67 2khj n ASP 84 Ca 0.00 0.07 -0.18 0.00 0.52 0.00 0.00 54.79 55.20 2khj n ASP 84 Cb 0.00 -1.64 -0.14 0.00 -0.72 0.00 0.00 41.12 38.61 2khj n ASP 84 CO 0.00 0.00 0.00 -0.70 -1.92 0.00 0.00 177.20 174.58 2khj s GLU 85 N -1.44 0.72 0.00 -0.67 2.12 -1.26 -4.87 118.70 113.29 2khj s GLU 85 Ca 0.03 -0.40 0.00 0.00 0.36 0.00 0.00 54.97 54.96 2khj s GLU 85 Cb -0.01 -0.68 0.00 0.00 0.26 0.00 0.00 34.13 33.70 2khj s GLU 85 CO 0.11 0.18 0.00 0.00 -0.54 0.00 0.00 175.26 175.01 2khj n ALA 86 N 2.63 0.00 0.36 6.30 0.00 -1.26 -4.70 120.51 123.85 2khj n ALA 86 Ca -0.15 0.00 -0.06 0.00 0.00 0.00 0.00 53.44 53.24 2khj n ALA 86 Cb 0.57 0.00 0.06 0.00 0.00 0.00 0.00 19.45 20.08 2khj n ALA 86 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 2khj n ASP 87 N 1.81 3.09 -2.70 0.00 5.75 -1.26 -3.40 116.55 119.84 2khj n ASP 87 Ca 0.00 -2.44 -0.05 0.00 -0.01 0.00 0.00 54.79 52.29 2khj n ASP 87 Cb 0.00 -0.59 0.10 0.00 -1.03 0.00 0.00 41.12 39.59 2khj n ASP 87 CO 0.00 0.00 0.00 1.21 -0.11 0.00 0.00 177.20 178.30 2khj n GLU 88 N 0.04 1.30 0.00 0.11 4.07 -1.26 -5.14 120.64 119.76 2khj n GLU 88 Ca 0.16 -2.13 0.00 0.00 -0.06 0.00 0.00 57.16 55.13 2khj n GLU 88 Cb 0.80 -0.33 0.00 0.00 -0.06 0.00 0.00 31.44 31.85 2khj n GLU 88 CO 0.00 0.00 0.00 1.63 -0.06 0.00 0.00 177.13 178.70