#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 1.00 -0.83 3.17 3.04 -1.91 -2.71 116.94 118.70 2khj h PHE 2 Ca 0.00 0.03 0.16 0.00 3.98 0.00 0.00 57.97 62.15 2khj h PHE 2 Cb 0.00 -0.29 -0.10 0.00 2.56 0.00 0.00 35.95 38.11 2khj h PHE 2 CO 0.00 0.19 0.37 -0.97 -2.02 0.00 0.00 178.31 175.88 2khj h ASN 3 N 0.70 0.37 0.01 0.41 -0.00 -1.93 0.83 115.58 115.98 2khj h ASN 3 Ca 0.57 0.12 -0.00 0.00 -0.00 0.00 0.00 56.30 56.99 2khj h ASN 3 Cb 0.92 0.08 0.00 0.00 -0.00 0.00 0.00 38.32 39.32 2khj h ASN 3 CO -0.40 0.11 -0.01 0.78 -0.00 0.00 0.00 177.43 177.91 2khj h ASN 4 N 0.49 -0.01 -0.55 1.15 4.21 -1.91 -3.42 115.58 115.55 2khj h ASN 4 Ca 0.47 -0.71 0.07 0.00 1.21 0.00 0.00 56.30 57.34 2khj h ASN 4 Cb 0.75 0.00 -0.03 0.00 -1.12 0.00 0.00 38.32 37.92 2khj h ASN 4 CO -0.43 0.82 0.37 -0.25 -1.29 0.00 0.00 177.43 176.65 2khj h TRP 5 N -0.97 0.46 -1.04 1.19 7.01 -1.14 -3.25 115.95 118.22 2khj h TRP 5 Ca -0.00 0.01 0.30 0.00 2.11 0.00 0.00 58.89 61.31 2khj h TRP 5 Cb 0.73 -0.15 -0.05 0.00 -2.10 0.00 0.00 29.16 27.59 2khj h TRP 5 CO 0.20 0.24 0.74 -0.24 -2.79 0.00 0.00 178.44 176.59 2khj h VAL 6 N 0.45 0.49 -0.09 2.65 3.04 -0.93 0.80 116.25 122.67 2khj h VAL 6 Ca 0.24 -0.01 -0.21 0.00 -1.01 0.00 0.00 66.70 65.71 2khj h VAL 6 Cb 0.37 0.45 0.00 0.00 -2.01 0.00 0.00 31.29 30.10 2khj h VAL 6 CO -0.07 0.01 -0.80 0.00 -1.01 0.00 0.00 177.57 175.70 2khj h ALA 7 N 1.49 0.43 0.05 3.17 0.00 -1.85 -3.39 119.26 119.17 2khj h ALA 7 Ca 0.50 -0.63 -0.38 0.00 0.00 0.00 0.00 54.91 54.40 2khj h ALA 7 Cb 1.93 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 19.65 2khj h ALA 7 CO -0.03 0.74 -2.28 1.28 0.00 0.00 0.00 179.25 178.96 2khj n LEU 8 N -3.86 2.80 -4.16 0.00 4.77 -0.09 -5.03 117.00 111.42 2khj n LEU 8 Ca -0.06 0.01 -0.25 0.00 -0.03 0.00 0.00 56.01 55.68 2khj n LEU 8 Cb 0.75 -0.98 -0.15 0.00 -2.33 0.00 0.00 43.42 40.71 2khj n LEU 8 CO 0.51 0.90 -0.50 0.20 -1.33 0.00 0.00 177.39 177.17 2khj s ASN 9 N -6.72 2.03 0.20 -1.43 -0.87 0.26 -5.13 114.94 103.28 2khj s ASN 9 Ca -0.29 -0.31 0.06 0.00 -1.57 0.00 0.00 52.86 50.75 2khj s ASN 9 Cb 0.08 -0.24 -0.04 0.00 -0.02 0.00 0.00 41.25 41.03 2khj s ASN 9 CO 0.67 0.21 0.13 -1.59 -2.57 0.00 0.00 177.10 173.96 2khj s LYS 10 N -0.39 2.82 0.50 -0.60 0.00 -1.26 -3.76 119.74 117.05 2khj s LYS 10 Ca 0.06 -1.00 -0.22 0.00 0.00 0.00 0.00 55.97 54.82 2khj s LYS 10 Cb -0.07 -2.55 -0.07 0.00 0.00 0.00 0.00 37.83 35.14 2khj s LYS 10 CO -0.01 0.44 1.18 0.15 0.00 0.00 0.00 175.35 177.11 2khj s LYS 11 N -3.39 3.56 0.00 1.78 1.02 -1.26 -4.14 119.74 117.31 2khj s LYS 11 Ca 0.31 1.78 0.00 0.00 0.02 0.00 0.00 55.97 58.08 2khj s LYS 11 Cb -0.09 -2.27 0.00 0.00 -0.52 0.00 0.00 37.83 34.95 2khj s LYS 11 CO 0.23 -0.72 0.00 0.41 -0.92 0.00 0.00 175.35 174.35 2khj n GLY 12 N 0.41 0.57 3.95 -3.33 0.00 0.22 -4.98 105.19 102.03 2khj n GLY 12 Ca 0.09 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.85 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 3.95 -0.08 4.61 0.00 -1.24 -4.86 121.76 122.14 2khj s ALA 13 Ca 0.00 -1.04 0.04 0.00 0.00 0.00 0.00 51.96 50.96 2khj s ALA 13 Cb 0.00 -1.80 -0.02 0.00 0.00 0.00 0.00 23.12 21.31 2khj s ALA 13 CO 0.00 0.49 -0.19 0.96 0.00 0.00 0.00 175.76 177.02 2khj s ILE 14 N -1.78 2.57 0.08 0.00 -4.36 -1.26 0.00 121.20 116.44 2khj s ILE 14 Ca 0.35 -0.87 -0.04 0.00 -0.26 0.00 0.00 60.65 59.82 2khj s ILE 14 Cb -0.11 -2.00 -0.03 0.00 1.25 0.00 0.00 42.46 41.58 2khj s ILE 14 CO 0.29 0.56 0.07 0.68 0.24 0.00 0.00 174.94 176.78 2khj s VAL 15 N -0.15 0.18 -0.18 8.37 -7.23 -0.33 -4.91 120.40 116.14 2khj s VAL 15 Ca -0.02 -1.58 -0.14 0.00 -1.81 0.00 0.00 61.98 58.42 2khj s VAL 15 Cb -0.14 -1.52 -0.04 0.00 0.56 0.00 0.00 36.38 35.24 2khj s VAL 15 CO 0.04 -0.80 0.33 0.42 -0.31 0.00 0.00 175.10 174.78 2khj s THR 16 N -3.91 5.26 0.31 5.32 -4.23 -1.26 -0.79 115.64 116.34 2khj s THR 16 Ca 0.08 0.59 0.05 0.00 -1.18 0.00 0.00 61.69 61.23 2khj s THR 16 Cb 0.07 -3.66 -0.06 0.00 1.34 0.00 0.00 72.50 70.18 2khj s THR 16 CO -0.09 0.33 0.00 -0.83 -0.54 0.00 0.00 174.62 173.49 2khj s GLY 17 N 0.78 1.98 -0.07 3.99 0.00 -0.18 -4.90 107.32 108.92 2khj s GLY 17 Ca 0.17 -2.00 0.01 0.00 0.00 0.00 0.00 44.72 42.90 2khj s GLY 17 CO 0.06 -1.84 -0.07 -1.59 0.00 0.00 0.00 173.10 169.65 2khj s LYS 18 N -3.80 2.80 0.09 2.90 -2.85 -1.07 -1.84 119.74 115.95 2khj s LYS 18 Ca 0.33 -0.56 -0.31 0.00 -1.00 0.00 0.00 55.97 54.43 2khj s LYS 18 Cb 0.07 -2.59 -0.06 0.00 -2.06 0.00 0.00 37.83 33.18 2khj s LYS 18 CO 0.14 0.63 1.23 0.08 0.10 0.00 0.00 175.35 177.53 2khj s VAL 19 N -0.71 3.84 0.00 1.79 1.01 -0.32 0.16 120.40 126.17 2khj s VAL 19 Ca 0.11 1.35 0.00 0.00 0.00 0.00 0.00 61.98 63.43 2khj s VAL 19 Cb -0.11 -3.86 0.00 0.00 0.00 0.00 0.00 36.38 32.40 2khj s VAL 19 CO 0.02 0.12 0.00 0.35 0.00 0.00 0.00 175.10 175.59 2khj n THR 20 N 3.74 0.00 -3.66 3.92 -2.24 -0.69 -0.24 114.28 115.11 2khj n THR 20 Ca 0.09 0.00 -0.12 0.00 -2.27 0.00 0.00 64.05 61.75 2khj n THR 20 Cb 0.45 -0.32 -0.08 0.00 -2.10 0.00 0.00 70.33 68.28 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 -1.54 -1.60 0.08 6.98 0.00 -1.24 -4.98 121.76 119.47 2khj s ALA 21 Ca 0.00 1.92 0.09 0.00 0.00 0.00 0.00 51.96 53.97 2khj s ALA 21 Cb 0.00 -1.12 -0.04 0.00 0.00 0.00 0.00 23.12 21.96 2khj s ALA 21 CO 0.00 -0.32 -0.21 0.14 0.00 0.00 0.00 175.76 175.37 2khj s VAL 22 N 0.73 2.59 0.43 0.00 -7.23 -1.26 -0.51 120.40 115.16 2khj s VAL 22 Ca -0.03 -1.43 0.08 0.00 -1.81 0.00 0.00 61.98 58.78 2khj s VAL 22 Cb -0.05 -2.12 -0.01 0.00 0.56 0.00 0.00 36.38 34.76 2khj s VAL 22 CO -0.05 0.22 0.43 -1.81 -0.31 0.00 0.00 175.10 173.57 2khj s ASP 23 N -1.75 5.14 0.23 4.85 1.01 0.15 -4.95 116.67 121.36 2khj s ASP 23 Ca 0.15 -0.72 -0.07 0.00 0.71 0.00 0.00 52.55 52.63 2khj s ASP 23 Cb -0.10 -0.51 0.22 0.00 1.01 0.00 0.00 42.92 43.54 2khj s ASP 23 CO 0.06 -0.72 1.87 0.00 0.21 0.00 0.00 175.17 176.59 2khj h ALA 24 N 0.92 1.18 -0.06 5.23 0.00 -2.02 -2.71 119.26 121.79 2khj h ALA 24 Ca -0.41 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 54.38 2khj h ALA 24 Cb 1.27 -0.37 0.00 0.00 0.00 0.00 0.00 17.79 18.69 2khj h ALA 24 CO 0.55 0.67 0.00 0.36 0.00 0.00 0.00 179.25 180.83 2khj n LYS 25 N -4.33 1.71 -4.33 0.00 2.85 -1.26 -4.80 118.16 107.99 2khj n LYS 25 Ca 0.10 -1.68 -0.26 0.00 -1.05 0.00 0.00 58.31 55.42 2khj n LYS 25 Cb 0.09 -1.37 -0.13 0.00 -0.65 0.00 0.00 35.03 32.97 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 -1.55 1.38 -0.05 2.58 0.00 -1.02 -3.00 107.32 105.66 2khj s GLY 26 Ca 0.23 -1.34 -0.02 0.00 0.00 0.00 0.00 44.72 43.59 2khj s GLY 26 CO 0.24 -1.34 0.11 0.00 0.00 0.00 0.00 173.10 172.11 2khj s ALA 27 N -1.15 -0.17 -0.19 3.20 0.00 -0.71 -0.67 121.76 122.06 2khj s ALA 27 Ca 0.10 0.53 -0.07 0.00 0.00 0.00 0.00 51.96 52.51 2khj s ALA 27 Cb -0.10 -0.36 -0.04 0.00 0.00 0.00 0.00 23.12 22.62 2khj s ALA 27 CO 0.05 -0.13 0.06 0.99 0.00 0.00 0.00 175.76 176.73 2khj s THR 28 N 0.98 4.67 -0.16 0.00 2.01 0.33 -0.61 115.64 122.87 2khj s THR 28 Ca -0.08 -0.07 -0.07 0.00 0.31 0.00 0.00 61.69 61.78 2khj s THR 28 Cb -0.10 -3.11 -0.04 0.00 0.01 0.00 0.00 72.50 69.26 2khj s THR 28 CO -0.04 0.45 0.08 0.54 -0.69 0.00 0.00 174.62 174.96 2khj s VAL 29 N 0.50 4.96 -0.14 3.82 0.11 -1.19 -1.70 120.40 126.76 2khj s VAL 29 Ca 0.03 0.02 -0.16 0.00 -2.93 0.00 0.00 61.98 58.94 2khj s VAL 29 Cb -0.13 -3.21 -0.04 0.00 -1.53 0.00 0.00 36.38 31.47 2khj s VAL 29 CO 0.01 0.51 0.37 -0.70 -3.33 0.00 0.00 175.10 171.96 2khj s GLU 30 N -0.05 4.28 -0.07 1.54 2.12 0.12 -1.67 118.70 124.97 2khj s GLU 30 Ca 0.07 0.25 0.04 0.00 0.36 0.00 0.00 54.97 55.70 2khj s GLU 30 Cb -0.12 -3.43 -0.08 0.00 0.26 0.00 0.00 34.13 30.77 2khj s GLU 30 CO 0.01 0.21 -0.00 1.28 -0.54 0.00 0.00 175.26 176.22 2khj n LEU 31 N 3.58 0.84 0.00 2.70 4.77 -1.24 -2.61 117.00 125.04 2khj n LEU 31 Ca -0.10 -0.01 0.00 0.00 -0.03 0.00 0.00 56.01 55.87 2khj n LEU 31 Cb 0.52 0.03 0.00 0.00 -2.33 0.00 0.00 43.42 41.64 2khj n LEU 31 CO 0.41 0.30 0.00 0.00 -1.33 0.00 0.00 177.39 176.77 2khj n ALA 32 N -2.39 0.00 -0.16 -1.18 0.00 -1.05 -4.32 120.51 111.41 2khj n ALA 32 Ca -0.12 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.32 2khj n ALA 32 Cb 0.70 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.15 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 -0.55 -0.25 0.00 0.00 2.03 -1.26 0.29 116.55 116.82 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 -0.04 0.00 0.00 -0.72 0.00 0.00 41.12 40.36 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 -2.08 2.22 3.79 0.27 0.00 -1.26 -4.95 105.19 103.17 2khj n GLY 34 Ca 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.63 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 -2.23 4.86 0.15 1.61 -7.23 -1.26 -5.09 120.40 111.21 2khj s VAL 35 Ca 0.00 1.19 0.07 0.00 -1.81 0.00 0.00 61.98 61.43 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 0.49 -0.16 -1.61 -0.31 0.00 0.00 175.10 173.51 2khj s GLU 36 N -0.62 1.17 0.00 4.82 2.02 -1.26 -2.54 118.70 122.29 2khj s GLU 36 Ca 0.29 -1.36 0.00 0.00 0.02 0.00 0.00 54.97 53.93 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 0.00 175.26 176.08 2khj n GLY 37 N 0.32 4.92 3.43 -1.39 0.00 -0.67 -4.50 105.19 107.30 2khj n GLY 37 Ca -0.14 -2.15 -0.33 0.00 0.00 0.00 0.00 46.02 43.41 2khj n GLY 37 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 2khj s TYR 38 N -0.20 2.66 -0.14 1.61 5.04 -1.26 -3.16 117.35 121.90 2khj s TYR 38 Ca 0.00 -0.30 0.02 0.00 -2.44 0.00 0.00 57.07 54.35 2khj s TYR 38 Cb 0.00 -1.65 0.01 0.00 0.35 0.00 0.00 41.96 40.67 2khj s TYR 38 CO 0.00 0.07 -0.20 -0.48 -1.34 0.00 0.00 175.55 173.60 2khj s LEU 39 N -0.51 2.02 0.20 6.97 0.05 0.22 -4.47 118.68 123.17 2khj s LEU 39 Ca 0.07 -0.57 -0.30 0.00 0.05 0.00 0.00 54.13 53.38 2khj s LEU 39 Cb -0.12 -1.37 -0.08 0.00 -2.05 0.00 0.00 46.19 42.58 2khj s LEU 39 CO 0.01 0.06 0.95 -0.13 -0.55 0.00 0.00 176.35 176.70 2khj s ARG 40 N 0.88 4.80 0.34 1.48 3.00 -1.26 -1.74 118.95 126.45 2khj s ARG 40 Ca -0.06 1.49 0.09 0.00 0.00 0.00 0.00 55.73 57.25 2khj s ARG 40 Cb -0.15 -3.31 0.60 0.00 0.00 0.00 0.00 34.95 32.09 2khj s ARG 40 CO -0.03 0.42 1.78 0.00 0.00 0.00 0.00 175.30 177.47 2khj h ALA 41 N 4.58 1.27 0.00 2.13 0.00 -1.84 0.12 119.26 125.53 2khj h ALA 41 Ca -0.44 -0.35 0.00 0.00 0.00 0.00 0.00 54.91 54.12 2khj h ALA 41 Cb 1.20 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.91 2khj h ALA 41 CO 0.69 0.51 0.00 0.77 0.00 0.00 0.00 179.25 181.22 2khj h SER 42 N 0.14 0.00 0.00 0.00 0.02 -1.94 -3.35 113.55 108.41 2khj h SER 42 Ca 0.02 0.00 -0.14 0.00 -0.84 0.00 0.00 61.79 60.83 2khj h SER 42 Cb 0.68 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 63.20 2khj h SER 42 CO 0.05 0.00 -1.26 1.21 -1.14 0.00 0.00 176.83 175.70 2khj n GLU 43 N -2.99 0.27 -2.46 3.45 4.07 -1.14 -4.86 120.64 116.99 2khj n GLU 43 Ca 0.01 0.12 -0.42 0.00 -0.06 0.00 0.00 57.16 56.81 2khj n GLU 43 Cb 0.33 -0.96 0.01 0.00 -0.06 0.00 0.00 31.44 30.76 2khj n GLU 43 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 2khj n ALA 44 N -3.74 5.59 -2.65 4.31 0.00 0.40 -4.90 120.51 119.52 2khj n ALA 44 Ca -0.19 -4.42 -0.09 0.00 0.00 0.00 0.00 53.44 48.74 2khj n ALA 44 Cb 0.52 -2.75 -0.07 0.00 0.00 0.00 0.00 19.45 17.14 2khj n ALA 44 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 2khj s SER 45 N 0.01 0.07 0.00 0.00 0.15 -1.26 -3.17 113.70 109.50 2khj s SER 45 Ca 0.40 -0.56 0.06 0.00 0.70 0.00 0.00 55.95 56.55 2khj s SER 45 Cb 0.10 0.35 -0.06 0.00 -1.71 0.00 0.00 66.02 64.70 2khj s SER 45 CO 0.01 -0.71 0.31 0.54 1.20 0.00 0.00 173.24 174.58 2khj n ARG 46 N 0.04 4.45 -0.43 5.44 5.12 -1.26 -5.04 116.66 124.98 2khj n ARG 46 Ca -0.16 -0.09 0.00 0.00 -1.93 0.00 0.00 57.85 55.68 2khj n ARG 46 Cb 0.62 -0.83 0.00 0.00 -1.16 0.00 0.00 32.46 31.09 2khj n ARG 46 CO 0.00 0.00 0.00 -0.25 -1.93 0.00 0.00 177.63 175.45 2khj n ASP 47 N -1.00 0.00 -4.54 0.55 8.00 -1.26 -5.19 116.55 113.10 2khj n ASP 47 Ca 0.01 -0.27 -0.31 0.00 0.71 0.00 0.00 54.79 54.94 2khj n ASP 47 Cb 0.11 0.00 -0.08 0.00 -0.02 0.00 0.00 41.12 41.13 2khj n ASP 47 CO 0.00 0.00 0.00 -0.13 -0.39 0.00 0.00 177.20 176.68 2khj s ARG 48 N 0.19 2.11 0.00 -1.24 1.81 -1.26 -4.71 118.95 115.84 2khj s ARG 48 Ca 0.00 -2.33 0.00 0.00 -1.72 0.00 0.00 55.73 51.68 2khj s ARG 48 Cb 0.00 -1.22 0.00 0.00 -0.45 0.00 0.00 34.95 33.28 2khj s ARG 48 CO 0.00 -0.40 0.00 0.28 -0.68 0.00 0.00 175.30 174.50 2khj n VAL 49 N -1.15 0.00 -4.18 3.52 0.31 -1.26 -4.65 118.33 110.92 2khj n VAL 49 Ca -0.15 0.00 -0.34 0.00 -0.01 0.00 0.00 64.34 63.84 2khj n VAL 49 Cb 0.66 0.00 -0.11 0.00 -0.91 0.00 0.00 33.84 33.49 2khj n VAL 49 CO 0.00 0.00 0.00 -1.83 -1.32 0.00 0.00 176.83 173.68 2khj s GLU 50 N 0.00 3.84 0.00 5.55 -1.05 -1.26 -5.04 118.70 120.74 2khj s GLU 50 Ca 0.00 -0.42 0.00 0.00 -0.15 0.00 0.00 54.97 54.40 2khj s GLU 50 Cb 0.00 -3.08 0.00 0.00 -0.44 0.00 0.00 34.13 30.61 2khj s GLU 50 CO 0.00 0.26 0.00 -0.25 0.95 0.00 0.00 175.26 176.22 2khj n ASP 51 N 3.53 0.00 0.09 0.83 8.00 -1.26 -4.56 116.55 123.17 2khj n ASP 51 Ca -0.17 0.00 0.04 0.00 0.71 0.00 0.00 54.79 55.37 2khj n ASP 51 Cb 0.52 0.00 0.23 0.00 -0.02 0.00 0.00 41.12 41.85 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 0.71 0.13 2.24 0.00 -1.19 -0.98 120.51 118.41 2khj n ALA 52 Ca 0.00 0.08 0.01 0.00 0.00 0.00 0.00 53.44 53.53 2khj n ALA 52 Cb 0.00 -0.81 0.04 0.00 0.00 0.00 0.00 19.45 18.68 2khj n ALA 52 CO 0.00 0.00 0.00 1.79 0.00 0.00 0.00 177.50 179.29 2khj h THR 53 N 0.00 1.04 0.20 0.00 1.35 -1.87 -3.00 112.91 110.63 2khj h THR 53 Ca 0.00 -2.37 -0.28 0.00 -0.55 0.00 0.00 66.41 63.21 2khj h THR 53 Cb 0.39 2.44 0.03 0.00 -1.73 0.00 0.00 68.15 69.28 2khj h THR 53 CO 0.00 0.57 -1.28 0.25 -0.25 0.00 0.00 175.52 174.82 2khj h LEU 54 N 0.00 0.66 -3.08 3.87 5.85 -1.30 -3.41 115.31 117.90 2khj h LEU 54 Ca -0.01 -0.93 0.00 0.00 0.84 0.00 0.00 57.88 57.79 2khj h LEU 54 Cb 1.40 -0.21 0.00 0.00 0.37 0.00 0.00 40.66 42.21 2khj h LEU 54 CO 0.08 1.61 0.00 0.55 -0.34 0.00 0.00 178.44 180.33 2khj n VAL 55 N -3.87 1.74 -4.40 1.05 3.14 -1.18 -4.89 118.33 109.93 2khj n VAL 55 Ca -0.17 -1.65 -0.21 0.00 -2.96 0.00 0.00 64.34 59.34 2khj n VAL 55 Cb 0.99 0.02 -0.16 0.00 -1.06 0.00 0.00 33.84 33.63 2khj n VAL 55 CO 0.00 0.00 0.00 -0.76 -6.46 0.00 0.00 176.83 169.61 2khj s LEU 56 N -2.19 1.65 -0.11 6.55 2.01 -1.13 -5.00 118.68 120.46 2khj s LEU 56 Ca 0.30 -0.20 -0.08 0.00 0.01 0.00 0.00 54.13 54.16 2khj s LEU 56 Cb 0.23 -0.60 -0.04 0.00 0.01 0.00 0.00 46.19 45.79 2khj s LEU 56 CO 0.08 0.03 0.16 -0.94 1.01 0.00 0.00 176.35 176.69 2khj s SER 57 N 0.46 6.41 -0.06 2.29 1.04 -1.26 -4.76 113.70 117.82 2khj s SER 57 Ca -0.08 0.50 -0.30 0.00 0.48 0.00 0.00 55.95 56.55 2khj s SER 57 Cb -0.12 -2.09 -0.03 0.00 0.10 0.00 0.00 66.02 63.88 2khj s SER 57 CO 0.01 0.39 1.27 0.54 0.98 0.00 0.00 173.24 176.43 2khj s VAL 58 N -0.95 4.12 0.00 5.02 0.11 -1.26 -2.62 120.40 124.82 2khj s VAL 58 Ca 0.15 1.44 0.00 0.00 -2.93 0.00 0.00 61.98 60.64 2khj s VAL 58 Cb -0.12 -3.93 0.00 0.00 -1.53 0.00 0.00 36.38 30.80 2khj s VAL 58 CO 0.04 -0.03 0.00 0.61 -3.33 0.00 0.00 175.10 172.40 2khj n GLY 59 N 3.50 0.39 3.70 6.54 0.00 0.66 -4.99 105.19 114.99 2khj n GLY 59 Ca 0.12 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.85 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 -2.58 5.02 0.14 1.61 2.15 -1.08 -4.85 116.67 117.08 2khj s ASP 60 Ca 0.00 -0.23 0.05 0.00 0.43 0.00 0.00 52.55 52.80 2khj s ASP 60 Cb 0.00 -1.18 -0.04 0.00 -0.30 0.00 0.00 42.92 41.40 2khj s ASP 60 CO 0.00 0.14 0.07 -1.61 -0.17 0.00 0.00 175.17 173.60 2khj s GLU 61 N -2.58 2.72 0.05 4.34 2.02 -1.26 -1.18 118.70 122.81 2khj s GLU 61 Ca 0.27 -0.88 -0.01 0.00 0.02 0.00 0.00 54.97 54.37 2khj s GLU 61 Cb -0.11 -2.58 -0.04 0.00 0.10 0.00 0.00 34.13 31.51 2khj s GLU 61 CO 0.19 0.50 -0.03 0.14 0.02 0.00 0.00 175.26 176.08 2khj s VAL 62 N -1.59 0.25 -0.15 2.63 -7.23 -0.77 -4.94 120.40 108.61 2khj s VAL 62 Ca 0.29 -1.71 -0.15 0.00 -1.81 0.00 0.00 61.98 58.60 2khj s VAL 62 Cb -0.11 -1.37 -0.05 0.00 0.56 0.00 0.00 36.38 35.41 2khj s VAL 62 CO 0.21 -0.92 0.35 -1.83 -0.31 0.00 0.00 175.10 172.59 2khj s GLU 63 N -3.59 4.27 0.20 4.82 -1.05 -1.26 -1.01 118.70 121.09 2khj s GLU 63 Ca 0.04 0.20 0.02 0.00 -0.15 0.00 0.00 54.97 55.08 2khj s GLU 63 Cb 0.05 -3.43 -0.05 0.00 -0.44 0.00 0.00 34.13 30.27 2khj s GLU 63 CO -0.08 0.22 0.03 0.00 0.95 0.00 0.00 175.26 176.38 2khj s ALA 64 N 0.49 1.47 -0.22 -0.84 0.00 0.03 -3.91 121.76 118.78 2khj s ALA 64 Ca 0.19 -1.68 -0.09 0.00 0.00 0.00 0.00 51.96 50.38 2khj s ALA 64 Cb -0.14 0.71 -0.05 0.00 0.00 0.00 0.00 23.12 23.65 2khj s ALA 64 CO 0.06 -0.36 0.12 0.21 0.00 0.00 0.00 175.76 175.78 2khj s LYS 65 N -3.95 4.03 -0.38 0.00 2.47 0.60 -1.19 119.74 121.32 2khj s LYS 65 Ca 0.28 -0.30 -0.16 0.00 -1.56 0.00 0.00 55.97 54.23 2khj s LYS 65 Cb 0.07 -3.42 0.00 0.00 -1.46 0.00 0.00 37.83 33.02 2khj s LYS 65 CO 0.07 0.13 0.40 -0.06 0.16 0.00 0.00 175.35 176.05 2khj s PHE 66 N 0.82 3.19 -0.41 4.03 0.40 0.10 -2.22 117.98 123.89 2khj s PHE 66 Ca 0.06 -0.15 0.09 0.00 -0.60 0.00 0.00 56.93 56.33 2khj s PHE 66 Cb -0.13 -2.78 0.36 0.00 0.51 0.00 0.00 43.02 40.97 2khj s PHE 66 CO 0.02 -0.55 1.08 2.41 0.70 0.00 0.00 175.22 178.88 2khj n THR 67 N 5.34 0.06 0.00 0.64 -1.04 -1.01 0.72 114.28 118.98 2khj n THR 67 Ca -0.08 -2.29 0.00 0.00 -2.04 0.00 0.00 64.05 59.64 2khj n THR 67 Cb 0.48 0.94 0.00 0.00 -1.82 0.00 0.00 70.33 69.94 2khj n THR 67 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 2khj n GLY 68 N 0.09 4.38 3.15 3.41 0.00 -1.13 -4.85 105.19 110.23 2khj n GLY 68 Ca 0.08 -0.99 -0.23 0.00 0.00 0.00 0.00 46.02 44.88 2khj n GLY 68 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2khj s VAL 69 N -1.94 1.27 -0.19 1.61 0.11 -1.26 0.13 120.40 120.14 2khj s VAL 69 Ca 0.00 -0.80 -0.14 0.00 -2.93 0.00 0.00 61.98 58.11 2khj s VAL 69 Cb 0.00 -1.08 -0.04 0.00 -1.53 0.00 0.00 36.38 33.72 2khj s VAL 69 CO 0.00 0.27 0.30 -1.81 -3.33 0.00 0.00 175.10 170.53 2khj s ASP 70 N -0.61 6.38 0.48 3.54 1.01 0.11 -4.94 116.67 122.64 2khj s ASP 70 Ca 0.05 0.44 0.27 0.00 0.71 0.00 0.00 52.55 54.03 2khj s ASP 70 Cb -0.07 -2.18 1.08 0.00 1.01 0.00 0.00 42.92 42.76 2khj s ASP 70 CO 0.00 0.05 1.89 0.08 0.21 0.00 0.00 175.17 177.39 2khj h ARG 71 N 7.00 0.00 -0.18 8.23 0.11 -1.97 -2.18 114.38 125.39 2khj h ARG 71 Ca -0.39 0.00 -0.21 0.00 0.10 0.00 0.00 59.98 59.48 2khj h ARG 71 Cb 1.16 0.00 0.01 0.00 1.11 0.00 0.00 29.97 32.25 2khj h ARG 71 CO 0.73 0.15 -0.71 0.87 0.10 0.00 0.00 179.97 181.12 2khj h LYS 72 N 0.00 0.79 0.00 0.08 1.79 -1.95 -3.34 116.57 113.94 2khj h LYS 72 Ca -0.00 -0.61 0.00 0.00 -2.18 0.00 0.00 60.65 57.85 2khj h LYS 72 Cb 0.65 0.12 0.00 0.00 -1.58 0.00 0.00 32.23 31.42 2khj h LYS 72 CO 0.02 1.23 -0.93 -1.71 -1.08 0.00 0.00 179.45 176.98 2khj n ASN 73 N -3.98 0.97 -3.15 0.86 4.05 -1.25 -5.01 115.26 107.74 2khj n ASN 73 Ca -0.07 -0.59 -0.21 0.00 0.45 0.00 0.00 54.58 54.17 2khj n ASN 73 Cb 0.71 1.18 0.07 0.00 1.23 0.00 0.00 39.78 42.97 2khj n ASN 73 CO 0.00 0.00 0.00 0.54 -3.05 0.00 0.00 177.26 174.75 2khj n ARG 74 N -1.51 -6.82 -4.41 1.20 5.12 -0.83 -5.01 116.66 104.40 2khj n ARG 74 Ca 0.01 0.72 -0.20 0.00 -1.93 0.00 0.00 57.85 56.44 2khj n ARG 74 Cb 0.26 -5.42 -0.10 0.00 -1.16 0.00 0.00 32.46 26.04 2khj n ARG 74 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 2khj s ALA 75 N -3.27 2.26 -0.02 7.54 0.00 -1.19 -4.05 121.76 123.02 2khj s ALA 75 Ca 0.50 -1.86 -0.14 0.00 0.00 0.00 0.00 51.96 50.46 2khj s ALA 75 Cb -0.22 0.19 -0.05 0.00 0.00 0.00 0.00 23.12 23.03 2khj s ALA 75 CO 0.62 -0.07 0.37 0.96 0.00 0.00 0.00 175.76 177.64 2khj s ILE 76 N -3.05 5.10 -0.25 0.00 -5.25 -1.26 0.07 121.20 116.55 2khj s ILE 76 Ca 0.29 0.76 -0.03 0.00 -0.99 0.00 0.00 60.65 60.67 2khj s ILE 76 Cb 0.03 -3.67 0.02 0.00 2.95 0.00 0.00 42.46 41.79 2khj s ILE 76 CO 0.11 0.57 -0.03 -0.44 -1.79 0.00 0.00 174.94 173.36 2khj s SER 77 N -0.96 4.50 -0.02 4.36 0.01 0.12 -4.43 113.70 117.28 2khj s SER 77 Ca 0.22 -0.76 -0.06 0.00 1.31 0.00 0.00 55.95 56.67 2khj s SER 77 Cb -0.16 -1.72 0.00 0.00 0.21 0.00 0.00 66.02 64.35 2khj s SER 77 CO 0.12 -0.13 0.12 -1.48 0.41 0.00 0.00 173.24 172.28 2khj s LEU 78 N 1.39 1.58 0.00 2.44 -0.00 -1.26 -2.41 118.68 120.42 2khj s LEU 78 Ca 0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 54.13 54.14 2khj s LEU 78 Cb -0.16 0.53 -0.04 0.00 -0.00 0.00 0.00 46.19 46.52 2khj s LEU 78 CO -0.03 -0.22 0.02 -0.44 -0.00 0.00 0.00 176.35 175.68 2khj s SER 79 N -0.73 5.24 0.33 1.48 0.01 -0.94 -4.28 113.70 114.81 2khj s SER 79 Ca -0.08 0.02 0.11 0.00 1.31 0.00 0.00 55.95 57.31 2khj s SER 79 Cb -0.05 -1.40 0.60 0.00 0.21 0.00 0.00 66.02 65.38 2khj s SER 79 CO 0.01 0.28 1.21 0.52 0.41 0.00 0.00 173.24 175.66 2khj n VAL 80 N 1.32 0.50 0.07 3.43 0.31 -1.26 -0.29 118.33 122.41 2khj n VAL 80 Ca -0.14 0.75 -0.22 0.00 -0.01 0.00 0.00 64.34 64.72 2khj n VAL 80 Cb 0.53 -1.75 -0.15 0.00 -0.91 0.00 0.00 33.84 31.56 2khj n VAL 80 CO 0.00 0.00 0.00 -0.09 -1.32 0.00 0.00 176.83 175.42 2khj h ARG 81 N 0.00 0.36 0.00 5.55 9.65 -1.90 -3.39 114.38 124.64 2khj h ARG 81 Ca 0.00 -0.61 0.00 0.00 -1.10 0.00 0.00 59.98 58.27 2khj h ARG 81 Cb 0.76 0.23 0.00 0.00 -1.39 0.00 0.00 29.97 29.57 2khj h ARG 81 CO 0.00 1.29 0.00 0.00 2.80 0.00 0.00 179.97 184.06 2khj n ALA 82 N -2.74 0.00 -3.64 2.80 0.00 -1.26 -4.93 120.51 110.74 2khj n ALA 82 Ca -0.17 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.17 2khj n ALA 82 Cb 0.92 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 20.30 2khj n ALA 82 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.50 177.71 2khj s LYS 83 N -0.97 0.57 0.21 0.00 2.20 -1.26 -4.85 119.74 115.64 2khj s LYS 83 Ca 0.00 0.71 -0.23 0.00 -0.36 0.00 0.00 55.97 56.09 2khj s LYS 83 Cb 0.00 0.26 0.06 0.00 -1.51 0.00 0.00 37.83 36.64 2khj s LYS 83 CO 0.00 -0.07 0.91 0.16 -0.36 0.00 0.00 175.35 175.98 2khj s ASP 84 N 0.40 -0.14 0.00 1.43 1.47 -1.26 -4.99 116.67 113.58 2khj s ASP 84 Ca 0.01 -0.58 -0.07 0.00 1.18 0.00 0.00 52.55 53.09 2khj s ASP 84 Cb -0.05 0.58 0.00 0.00 -0.34 0.00 0.00 42.92 43.11 2khj s ASP 84 CO -0.06 -1.10 0.14 -1.61 0.68 0.00 0.00 175.17 173.22 2khj s GLU 85 N -3.12 0.47 -0.31 2.11 2.02 -1.26 -5.09 118.70 113.53 2khj s GLU 85 Ca 0.14 -0.39 -0.26 0.00 0.02 0.00 0.00 54.97 54.48 2khj s GLU 85 Cb -0.03 0.20 0.01 0.00 0.10 0.00 0.00 34.13 34.41 2khj s GLU 85 CO 0.05 -0.11 0.93 0.00 0.02 0.00 0.00 175.26 176.14 2khj s ALA 86 N -1.34 3.53 0.00 5.21 0.00 -1.26 -2.70 121.76 125.19 2khj s ALA 86 Ca -0.14 -0.23 0.00 0.00 0.00 0.00 0.00 51.96 51.59 2khj s ALA 86 Cb -0.07 -3.48 0.00 0.00 0.00 0.00 0.00 23.12 19.57 2khj s ALA 86 CO 0.01 -1.31 0.00 -3.47 0.00 0.00 0.00 175.76 170.99 2khj n ASP 87 N 6.50 0.00 0.01 0.00 2.03 -1.26 -4.88 116.55 118.94 2khj n ASP 87 Ca 0.08 0.00 -0.14 0.00 0.52 0.00 0.00 54.79 55.24 2khj n ASP 87 Cb 0.48 0.00 -0.14 0.00 -0.72 0.00 0.00 41.12 40.74 2khj n ASP 87 CO 0.00 0.00 0.00 -0.08 -1.92 0.00 0.00 177.20 175.20 2khj h GLU 88 N 0.00 0.14 0.00 -0.67 4.81 -1.95 -3.57 114.58 113.34 2khj h GLU 88 Ca 0.00 -0.24 0.00 0.00 -0.13 0.00 0.00 59.36 58.99 2khj h GLU 88 Cb 0.00 0.09 0.00 0.00 0.63 0.00 0.00 28.75 29.47 2khj h GLU 88 CO 0.00 0.87 0.00 0.36 -0.73 0.00 0.00 179.01 179.51