#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 0.61 -1.00 3.17 3.57 -1.88 -3.32 116.94 118.09 2khj h PHE 2 Ca 0.00 0.02 0.17 0.00 3.53 0.00 0.00 57.97 61.69 2khj h PHE 2 Cb 0.00 -0.20 -0.10 0.00 2.79 0.00 0.00 35.95 38.44 2khj h PHE 2 CO 0.00 0.26 0.61 -0.97 -2.23 0.00 0.00 178.31 175.97 2khj h ASN 3 N 0.54 0.81 0.06 0.41 -0.73 -1.97 -1.52 115.58 113.19 2khj h ASN 3 Ca 0.37 0.08 -0.22 0.00 1.87 0.00 0.00 56.30 58.40 2khj h ASN 3 Cb 0.67 -0.06 0.02 0.00 0.27 0.00 0.00 38.32 39.22 2khj h ASN 3 CO -0.13 0.33 -0.89 -1.13 -0.37 0.00 0.00 177.43 175.24 2khj h ASN 4 N 0.82 0.67 -0.03 1.15 -0.00 -1.94 -3.40 115.58 112.84 2khj h ASN 4 Ca 0.55 -0.82 -0.08 0.00 -0.00 0.00 0.00 56.30 55.96 2khj h ASN 4 Cb 0.78 -0.21 -0.01 0.00 -0.00 0.00 0.00 38.32 38.88 2khj h ASN 4 CO -0.35 1.41 -0.19 -0.25 -0.00 0.00 0.00 177.43 178.04 2khj h TRP 5 N 0.01 0.44 -1.08 0.67 7.01 -1.41 -3.36 115.95 118.23 2khj h TRP 5 Ca -0.13 -0.08 0.31 0.00 2.11 0.00 0.00 58.89 61.10 2khj h TRP 5 Cb 1.60 -0.11 -0.05 0.00 -2.10 0.00 0.00 29.16 28.50 2khj h TRP 5 CO 0.14 0.58 0.76 0.28 -2.79 0.00 0.00 178.44 177.42 2khj h VAL 6 N 0.37 0.47 -0.14 2.65 2.07 -1.48 0.90 116.25 121.09 2khj h VAL 6 Ca 0.06 -0.03 -0.20 0.00 0.82 0.00 0.00 66.70 67.35 2khj h VAL 6 Cb 0.55 0.38 0.00 0.00 -1.52 0.00 0.00 31.29 30.71 2khj h VAL 6 CO 0.04 0.01 -0.73 0.00 0.02 0.00 0.00 177.57 176.91 2khj h ALA 7 N 1.49 0.45 0.04 1.67 0.00 -1.89 -3.39 119.26 117.63 2khj h ALA 7 Ca 0.53 -0.59 -0.38 0.00 0.00 0.00 0.00 54.91 54.47 2khj h ALA 7 Cb 1.97 -0.04 -0.05 0.00 0.00 0.00 0.00 17.79 19.67 2khj h ALA 7 CO -0.06 0.71 -2.31 1.28 0.00 0.00 0.00 179.25 178.87 2khj n LEU 8 N -3.90 2.70 -4.06 0.00 4.77 0.51 -5.04 117.00 111.98 2khj n LEU 8 Ca -0.06 -0.01 -0.27 0.00 -0.03 0.00 0.00 56.01 55.64 2khj n LEU 8 Cb 0.72 -0.89 -0.17 0.00 -2.33 0.00 0.00 43.42 40.75 2khj n LEU 8 CO 0.51 0.88 -0.49 0.21 -1.33 0.00 0.00 177.39 177.17 2khj s ASN 9 N -6.63 2.23 0.20 -1.43 3.84 0.28 -5.13 114.94 108.30 2khj s ASN 9 Ca -0.29 -0.38 0.06 0.00 0.21 0.00 0.00 52.86 52.45 2khj s ASN 9 Cb 0.08 -1.01 -0.04 0.00 -0.55 0.00 0.00 41.25 39.74 2khj s ASN 9 CO 0.67 0.04 0.13 -1.59 -2.79 0.00 0.00 177.10 173.56 2khj s LYS 10 N 0.79 2.83 0.51 0.43 -2.85 -1.26 -3.95 119.74 116.24 2khj s LYS 10 Ca -0.11 -0.98 -0.22 0.00 -1.00 0.00 0.00 55.97 53.66 2khj s LYS 10 Cb -0.16 -2.57 -0.06 0.00 -2.06 0.00 0.00 37.83 32.99 2khj s LYS 10 CO 0.02 0.45 1.27 0.15 0.10 0.00 0.00 175.35 177.34 2khj s LYS 11 N -3.35 3.39 0.00 1.78 1.02 -1.26 -4.21 119.74 117.10 2khj s LYS 11 Ca 0.31 2.02 0.00 0.00 0.02 0.00 0.00 55.97 58.32 2khj s LYS 11 Cb -0.09 -2.30 0.00 0.00 -0.52 0.00 0.00 37.83 34.92 2khj s LYS 11 CO 0.23 -0.93 0.00 0.41 -0.92 0.00 0.00 175.35 174.15 2khj n GLY 12 N 0.60 0.57 3.98 -3.33 0.00 0.95 -5.03 105.19 102.92 2khj n GLY 12 Ca 0.09 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.90 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 3.89 -0.07 4.61 0.00 -1.26 -4.80 121.76 122.13 2khj s ALA 13 Ca 0.00 -1.43 0.04 0.00 0.00 0.00 0.00 51.96 50.57 2khj s ALA 13 Cb 0.00 -2.04 -0.02 0.00 0.00 0.00 0.00 23.12 21.06 2khj s ALA 13 CO 0.00 -0.88 -0.19 0.96 0.00 0.00 0.00 175.76 175.65 2khj s ILE 14 N -2.83 2.62 0.02 0.00 -0.00 -1.26 0.47 121.20 120.22 2khj s ILE 14 Ca 0.59 -0.86 0.02 0.00 -0.00 0.00 0.00 60.65 60.40 2khj s ILE 14 Cb -0.09 -2.02 -0.02 0.00 -0.00 0.00 0.00 42.46 40.34 2khj s ILE 14 CO 0.39 0.56 -0.07 -0.69 -0.00 0.00 0.00 174.94 175.14 2khj s VAL 15 N -0.20 0.49 -0.20 8.37 1.01 0.14 -4.92 120.40 125.10 2khj s VAL 15 Ca -0.01 -0.71 -0.13 0.00 0.00 0.00 0.00 61.98 61.14 2khj s VAL 15 Cb -0.13 -0.50 -0.05 0.00 0.00 0.00 0.00 36.38 35.70 2khj s VAL 15 CO 0.03 -0.16 0.26 0.42 0.00 0.00 0.00 175.10 175.65 2khj s THR 16 N -0.82 5.31 0.21 3.92 -4.23 -1.26 -0.93 115.64 117.84 2khj s THR 16 Ca -0.05 0.43 0.07 0.00 -1.18 0.00 0.00 61.69 60.97 2khj s THR 16 Cb -0.06 -3.59 -0.05 0.00 1.34 0.00 0.00 72.50 70.13 2khj s THR 16 CO 0.00 0.36 -0.13 -0.83 -0.54 0.00 0.00 174.62 173.48 2khj s GLY 17 N 0.72 1.45 -0.14 3.99 0.00 -0.27 -4.85 107.32 108.21 2khj s GLY 17 Ca 0.13 -1.68 -0.02 0.00 0.00 0.00 0.00 44.72 43.15 2khj s GLY 17 CO 0.04 -1.75 -0.07 -1.59 0.00 0.00 0.00 173.10 169.72 2khj s LYS 18 N -3.66 3.49 0.29 2.90 -2.85 -0.03 -1.09 119.74 118.79 2khj s LYS 18 Ca 0.23 -0.58 -0.29 0.00 -1.00 0.00 0.00 55.97 54.33 2khj s LYS 18 Cb 0.00 -2.79 -0.10 0.00 -2.06 0.00 0.00 37.83 32.88 2khj s LYS 18 CO 0.07 0.27 1.40 0.08 0.10 0.00 0.00 175.35 177.27 2khj s VAL 19 N 0.25 2.63 0.00 1.79 1.01 -0.52 0.11 120.40 125.66 2khj s VAL 19 Ca -0.05 0.57 0.00 0.00 0.00 0.00 0.00 61.98 62.50 2khj s VAL 19 Cb -0.14 -3.36 0.00 0.00 0.00 0.00 0.00 36.38 32.87 2khj s VAL 19 CO 0.04 0.11 0.00 1.07 0.00 0.00 0.00 175.10 176.32 2khj n THR 20 N 1.66 0.00 -3.70 3.92 5.66 -1.24 0.14 114.28 120.72 2khj n THR 20 Ca 0.04 0.00 -0.13 0.00 -3.05 0.00 0.00 64.05 60.91 2khj n THR 20 Cb 0.41 0.00 -0.07 0.00 -1.55 0.00 0.00 70.33 69.12 2khj n THR 20 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 2khj s ALA 21 N -0.98 -0.91 0.06 1.79 0.00 -1.14 -4.96 121.76 115.61 2khj s ALA 21 Ca 0.00 0.25 0.08 0.00 0.00 0.00 0.00 51.96 52.29 2khj s ALA 21 Cb 0.00 0.30 -0.03 0.00 0.00 0.00 0.00 23.12 23.39 2khj s ALA 21 CO 0.00 -0.42 -0.20 0.14 0.00 0.00 0.00 175.76 175.28 2khj s VAL 22 N -2.35 2.65 0.41 0.00 -7.23 -1.26 -0.87 120.40 111.76 2khj s VAL 22 Ca -0.06 -1.30 0.08 0.00 -1.81 0.00 0.00 61.98 58.88 2khj s VAL 22 Cb -0.01 -2.12 -0.02 0.00 0.56 0.00 0.00 36.38 34.79 2khj s VAL 22 CO -0.02 0.29 0.40 -1.81 -0.31 0.00 0.00 175.10 173.66 2khj s ASP 23 N -1.54 5.18 0.24 4.85 1.01 -0.01 -4.88 116.67 121.52 2khj s ASP 23 Ca 0.15 -0.67 -0.06 0.00 0.71 0.00 0.00 52.55 52.67 2khj s ASP 23 Cb -0.10 -0.63 0.24 0.00 1.01 0.00 0.00 42.92 43.44 2khj s ASP 23 CO 0.05 -0.64 1.91 0.00 0.21 0.00 0.00 175.17 176.71 2khj h ALA 24 N 0.99 1.23 -0.06 5.23 0.00 -2.02 -2.61 119.26 122.02 2khj h ALA 24 Ca -0.42 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.42 2khj h ALA 24 Cb 1.27 -0.39 0.00 0.00 0.00 0.00 0.00 17.79 18.66 2khj h ALA 24 CO 0.55 0.65 0.00 0.36 0.00 0.00 0.00 179.25 180.81 2khj n LYS 25 N -4.39 1.32 -4.41 0.00 2.85 -1.26 -5.08 118.16 107.19 2khj n LYS 25 Ca 0.11 -1.51 -0.20 0.00 -1.05 0.00 0.00 58.31 55.66 2khj n LYS 25 Cb 0.03 -1.31 -0.10 0.00 -0.65 0.00 0.00 35.03 32.99 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 -1.28 1.96 -0.04 2.58 0.00 -0.98 -4.42 107.32 105.15 2khj s GLY 26 Ca 0.20 -2.00 0.01 0.00 0.00 0.00 0.00 44.72 42.93 2khj s GLY 26 CO 0.20 -1.76 -0.05 0.00 0.00 0.00 0.00 173.10 171.49 2khj s ALA 27 N -3.40 0.63 -0.32 3.20 0.00 -0.66 -0.83 121.76 120.39 2khj s ALA 27 Ca 0.36 -0.07 -0.09 0.00 0.00 0.00 0.00 51.96 52.16 2khj s ALA 27 Cb 0.08 -0.36 -0.00 0.00 0.00 0.00 0.00 23.12 22.84 2khj s ALA 27 CO 0.15 0.02 0.15 0.95 0.00 0.00 0.00 175.76 177.02 2khj s THR 28 N 0.72 4.52 -0.16 0.00 -4.23 -0.05 -0.82 115.64 115.63 2khj s THR 28 Ca -0.09 -0.51 -0.07 0.00 -1.18 0.00 0.00 61.69 59.84 2khj s THR 28 Cb -0.13 -3.34 -0.04 0.00 1.34 0.00 0.00 72.50 70.34 2khj s THR 28 CO 0.00 0.03 0.08 0.54 -0.54 0.00 0.00 174.62 174.73 2khj s VAL 29 N 1.59 4.98 -0.19 2.29 0.11 -1.25 -2.90 120.40 125.04 2khj s VAL 29 Ca 0.04 0.03 -0.26 0.00 -2.93 0.00 0.00 61.98 58.86 2khj s VAL 29 Cb -0.17 -3.22 -0.01 0.00 -1.53 0.00 0.00 36.38 31.45 2khj s VAL 29 CO 0.06 0.51 0.87 -0.70 -3.33 0.00 0.00 175.10 172.51 2khj s GLU 30 N -0.07 4.28 0.00 1.54 2.56 0.31 -1.15 118.70 126.17 2khj s GLU 30 Ca 0.08 1.07 0.00 0.00 0.00 0.00 0.00 54.97 56.12 2khj s GLU 30 Cb -0.12 -3.59 0.00 0.00 2.00 0.00 0.00 34.13 32.42 2khj s GLU 30 CO 0.01 -0.40 0.57 -0.11 -0.56 0.00 0.00 175.26 174.76 2khj n LEU 31 N 5.51 1.09 -0.14 2.70 -0.00 -1.07 -0.85 117.00 124.24 2khj n LEU 31 Ca 0.06 -1.09 0.01 0.00 -0.00 0.00 0.00 56.01 54.99 2khj n LEU 31 Cb 0.48 0.00 -0.00 0.00 -0.00 0.00 0.00 43.42 43.90 2khj n LEU 31 CO 0.49 0.27 -0.05 0.00 -0.00 0.00 0.00 177.39 178.10 2khj n ALA 32 N -0.12 -0.50 -1.57 1.96 0.00 -1.11 -4.53 120.51 114.65 2khj n ALA 32 Ca 0.00 0.07 -0.07 0.00 0.00 0.00 0.00 53.44 53.44 2khj n ALA 32 Cb 0.11 -0.37 -0.02 0.00 0.00 0.00 0.00 19.45 19.17 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 -1.92 -3.43 0.00 0.00 2.03 -1.26 0.36 116.55 112.33 2khj n ASP 33 Ca -0.00 0.11 0.00 0.00 0.52 0.00 0.00 54.79 55.41 2khj n ASP 33 Cb 0.06 -2.02 0.00 0.00 -0.72 0.00 0.00 41.12 38.44 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 -1.68 2.99 3.85 0.27 0.00 -1.26 -4.54 105.19 104.81 2khj n GLY 34 Ca -0.08 -0.82 -0.34 0.00 0.00 0.00 0.00 46.02 44.78 2khj n GLY 34 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2khj s VAL 35 N -0.98 4.80 0.16 1.61 1.01 -1.24 -4.95 120.40 120.81 2khj s VAL 35 Ca 0.00 0.85 0.05 0.00 0.00 0.00 0.00 61.98 62.88 2khj s VAL 35 Cb 0.00 -3.72 -0.04 0.00 0.00 0.00 0.00 36.38 32.62 2khj s VAL 35 CO 0.00 0.12 0.10 -1.61 0.00 0.00 0.00 175.10 173.71 2khj s GLU 36 N -2.26 2.78 0.00 2.72 2.02 -1.26 -2.61 118.70 120.09 2khj s GLU 36 Ca 0.43 -0.92 0.00 0.00 0.02 0.00 0.00 54.97 54.50 2khj s GLU 36 Cb -0.14 -2.58 0.00 0.00 0.10 0.00 0.00 34.13 31.51 2khj s GLU 36 CO 0.20 0.48 0.00 0.41 0.02 0.00 0.00 175.26 176.37 2khj n GLY 37 N -0.26 3.30 3.10 -1.39 0.00 -0.30 -4.59 105.19 105.06 2khj n GLY 37 Ca -0.09 -1.63 -0.23 0.00 0.00 0.00 0.00 46.02 44.07 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 4.54 1.36 -0.04 1.61 5.04 -1.26 -3.84 117.35 124.77 2khj s TYR 38 Ca 0.00 -0.31 0.01 0.00 -2.44 0.00 0.00 57.07 54.34 2khj s TYR 38 Cb 0.00 -0.90 0.02 0.00 0.35 0.00 0.00 41.96 41.42 2khj s TYR 38 CO 0.00 -0.07 -0.06 -1.17 -1.34 0.00 0.00 175.55 172.91 2khj s LEU 39 N -0.16 1.48 0.54 6.97 0.20 -0.00 -4.20 118.68 123.51 2khj s LEU 39 Ca 0.02 -0.16 -0.14 0.00 0.69 0.00 0.00 54.13 54.54 2khj s LEU 39 Cb -0.08 -0.51 -0.06 0.00 -0.43 0.00 0.00 46.19 45.11 2khj s LEU 39 CO 0.00 -0.02 0.98 -0.13 -0.29 0.00 0.00 176.35 176.90 2khj s ARG 40 N 0.71 3.81 0.60 1.98 0.52 -1.26 -1.65 118.95 123.66 2khj s ARG 40 Ca -0.10 0.84 0.29 0.00 -0.52 0.00 0.00 55.73 56.23 2khj s ARG 40 Cb -0.13 -2.14 1.47 0.00 0.52 0.00 0.00 34.95 34.67 2khj s ARG 40 CO 0.01 -0.35 1.88 0.00 0.02 0.00 0.00 175.30 176.86 2khj h ALA 41 N 0.52 2.13 0.00 2.13 0.00 -1.94 -2.10 119.26 120.00 2khj h ALA 41 Ca -0.46 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.44 2khj h ALA 41 Cb 1.19 0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.01 2khj h ALA 41 CO 0.62 -0.71 0.00 0.77 0.00 0.00 0.00 179.25 179.93 2khj h SER 42 N 0.00 0.00 0.00 0.00 0.02 -1.97 -3.48 113.55 108.12 2khj h SER 42 Ca 0.20 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.15 2khj h SER 42 Cb 1.18 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.72 2khj h SER 42 CO -0.00 0.00 0.00 -0.62 -1.14 0.00 0.00 176.83 175.07 2khj n GLU 43 N -2.90 0.00 0.00 3.45 -0.58 -0.79 -4.38 120.64 115.44 2khj n GLU 43 Ca 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.74 2khj n GLU 43 Cb 0.24 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 31.11 2khj n GLU 43 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 2khj n ALA 44 N 0.00 0.00 0.00 0.62 0.00 -1.26 -4.93 120.51 114.94 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 -1.13 0.00 0.00 0.00 177.50 176.37 2khj n SER 45 N 0.00 0.00 0.00 0.00 3.41 -1.26 -4.73 113.62 111.03 2khj n SER 45 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.61 2khj n SER 45 Cb 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 63.95 2khj n SER 45 CO 0.00 0.00 0.00 -1.14 -0.16 0.00 0.00 175.04 173.74 2khj n ARG 46 N 1.72 0.00 0.00 4.33 3.00 -1.26 -3.01 116.66 121.44 2khj n ARG 46 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.85 2khj n ARG 46 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.46 2khj n ARG 46 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.63 174.16 2khj n ASP 47 N 0.00 0.00 -3.62 6.15 2.03 -1.26 -5.14 116.55 114.71 2khj n ASP 47 Ca 0.00 0.00 -0.11 0.00 0.52 0.00 0.00 54.79 55.20 2khj n ASP 47 Cb 0.00 0.00 -0.05 0.00 -0.72 0.00 0.00 41.12 40.35 2khj n ASP 47 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2khj s ARG 48 N 0.00 1.06 5.22 -0.67 1.70 -1.26 -5.09 118.95 119.92 2khj s ARG 48 Ca 0.00 -0.63 0.00 0.00 -0.47 0.00 0.00 55.73 54.63 2khj s ARG 48 Cb 0.00 0.47 0.00 0.00 -0.57 0.00 0.00 34.95 34.85 2khj s ARG 48 CO 0.00 -0.41 0.00 1.33 -1.08 0.00 0.00 175.30 175.14 2khj n VAL 49 N -0.12 0.00 -4.86 4.99 0.24 -1.26 -4.41 118.33 112.90 2khj n VAL 49 Ca -0.16 0.00 -0.33 0.00 -2.04 0.00 0.00 64.34 61.81 2khj n VAL 49 Cb 0.63 0.00 -0.16 0.00 -1.47 0.00 0.00 33.84 32.85 2khj n VAL 49 CO 0.00 0.00 0.00 -1.61 -2.14 0.00 0.00 176.83 173.08 2khj s GLU 50 N 0.00 3.19 0.00 7.34 8.01 -1.26 -4.90 118.70 131.08 2khj s GLU 50 Ca 0.00 -0.78 0.00 0.00 0.01 0.00 0.00 54.97 54.20 2khj s GLU 50 Cb 0.00 -2.50 0.00 0.00 -4.31 0.00 0.00 34.13 27.32 2khj s GLU 50 CO 0.00 0.13 0.00 -0.25 0.01 0.00 0.00 175.26 175.15 2khj n ASP 51 N 3.70 0.00 0.07 -0.19 8.00 -1.26 -4.87 116.55 122.01 2khj n ASP 51 Ca -0.19 0.00 0.02 0.00 0.71 0.00 0.00 54.79 55.33 2khj n ASP 51 Cb 0.52 0.00 0.11 0.00 -0.02 0.00 0.00 41.12 41.74 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 0.29 2.24 0.00 -1.16 -3.72 120.51 115.58 2khj n ALA 52 Ca 0.00 0.04 0.14 0.00 0.00 0.00 0.00 53.44 53.61 2khj n ALA 52 Cb 0.00 -0.48 0.85 0.00 0.00 0.00 0.00 19.45 19.82 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 0.62 0.00 0.00 2.02 -1.89 -0.33 112.91 113.33 2khj h THR 53 Ca 0.00 -0.07 -0.01 0.00 0.77 0.00 0.00 66.41 67.10 2khj h THR 53 Cb 0.71 1.04 -0.00 0.00 -1.74 0.00 0.00 68.15 68.15 2khj h THR 53 CO 0.00 0.02 -0.18 -0.07 0.37 0.00 0.00 175.52 175.66 2khj h LEU 54 N 0.00 0.00 -2.94 2.58 3.38 -1.95 -3.38 115.31 113.00 2khj h LEU 54 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 2khj h LEU 54 Cb 0.04 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.79 2khj h LEU 54 CO 0.00 0.07 -0.02 0.55 0.09 0.00 0.00 178.44 179.13 2khj n VAL 55 N -3.07 1.60 -4.30 1.22 3.14 -0.20 -4.88 118.33 111.84 2khj n VAL 55 Ca 0.03 -1.88 -0.20 0.00 -2.96 0.00 0.00 64.34 59.33 2khj n VAL 55 Cb 0.56 -0.03 -0.16 0.00 -1.06 0.00 0.00 33.84 33.15 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 -2.32 1.58 0.33 6.55 0.05 -0.80 -5.09 118.68 118.99 2khj s LEU 56 Ca 0.23 -0.17 0.08 0.00 0.05 0.00 0.00 54.13 54.33 2khj s LEU 56 Cb 0.20 -0.51 -0.04 0.00 -2.05 0.00 0.00 46.19 43.79 2khj s LEU 56 CO 0.02 0.01 0.12 -0.55 -0.55 0.00 0.00 176.35 175.40 2khj s SER 57 N 0.54 4.65 0.07 1.48 0.15 -1.26 -4.86 113.70 114.48 2khj s SER 57 Ca -0.08 -0.76 -0.30 0.00 0.70 0.00 0.00 55.95 55.50 2khj s SER 57 Cb -0.12 -0.75 -0.09 0.00 -1.71 0.00 0.00 66.02 63.36 2khj s SER 57 CO 0.01 -0.25 1.87 0.54 1.20 0.00 0.00 173.24 176.60 2khj s VAL 58 N -2.41 2.86 0.00 4.45 0.11 -1.26 -1.52 120.40 122.62 2khj s VAL 58 Ca 0.37 0.11 0.00 0.00 -2.93 0.00 0.00 61.98 59.53 2khj s VAL 58 Cb -0.03 -3.07 0.00 0.00 -1.53 0.00 0.00 36.38 31.75 2khj s VAL 58 CO 0.22 -0.01 0.00 0.61 -3.33 0.00 0.00 175.10 172.60 2khj n GLY 59 N 4.35 0.53 3.68 6.54 0.00 0.36 -4.95 105.19 115.71 2khj n GLY 59 Ca 0.19 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.90 2khj n GLY 59 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2khj s ASP 60 N -2.73 5.03 0.12 1.61 1.11 -0.58 -4.74 116.67 116.50 2khj s ASP 60 Ca 0.00 -0.15 0.05 0.00 0.18 0.00 0.00 52.55 52.63 2khj s ASP 60 Cb 0.00 -1.21 -0.04 0.00 1.07 0.00 0.00 42.92 42.74 2khj s ASP 60 CO 0.00 0.19 0.05 -1.83 1.18 0.00 0.00 175.17 174.76 2khj s GLU 61 N -2.19 2.68 0.06 8.23 4.04 -1.26 -1.44 118.70 128.82 2khj s GLU 61 Ca 0.25 -0.87 -0.01 0.00 0.04 0.00 0.00 54.97 54.38 2khj s GLU 61 Cb -0.12 -2.57 -0.04 0.00 0.02 0.00 0.00 34.13 31.42 2khj s GLU 61 CO 0.17 0.51 -0.03 0.14 -1.84 0.00 0.00 175.26 174.22 2khj s VAL 62 N -1.53 0.26 -0.17 1.83 -7.23 -0.25 -4.94 120.40 108.37 2khj s VAL 62 Ca 0.28 -1.83 -0.15 0.00 -1.81 0.00 0.00 61.98 58.48 2khj s VAL 62 Cb -0.11 -1.57 -0.04 0.00 0.56 0.00 0.00 36.38 35.22 2khj s VAL 62 CO 0.20 -0.96 0.34 -1.83 -0.31 0.00 0.00 175.10 172.55 2khj s GLU 63 N -3.92 4.25 0.29 4.82 -1.05 -1.26 -1.11 118.70 120.72 2khj s GLU 63 Ca 0.08 0.16 0.02 0.00 -0.15 0.00 0.00 54.97 55.09 2khj s GLU 63 Cb 0.08 -3.45 -0.06 0.00 -0.44 0.00 0.00 34.13 30.26 2khj s GLU 63 CO -0.09 0.16 0.08 0.00 0.95 0.00 0.00 175.26 176.36 2khj s ALA 64 N 0.69 2.04 -0.07 -0.84 0.00 -0.11 -4.06 121.76 119.40 2khj s ALA 64 Ca 0.18 -1.93 -0.08 0.00 0.00 0.00 0.00 51.96 50.13 2khj s ALA 64 Cb -0.14 0.88 -0.04 0.00 0.00 0.00 0.00 23.12 23.82 2khj s ALA 64 CO 0.06 -0.39 0.21 0.21 0.00 0.00 0.00 175.76 175.84 2khj s LYS 65 N -3.96 3.54 -0.54 0.00 2.36 0.75 -0.69 119.74 121.20 2khj s LYS 65 Ca 0.37 -0.04 -0.18 0.00 -2.55 0.00 0.00 55.97 53.57 2khj s LYS 65 Cb 0.08 -3.17 0.09 0.00 -1.05 0.00 0.00 37.83 33.78 2khj s LYS 65 CO 0.15 0.74 0.61 0.12 1.55 0.00 0.00 175.35 178.52 2khj s PHE 66 N -1.09 3.08 -0.04 4.03 2.19 0.18 -2.14 117.98 124.18 2khj s PHE 66 Ca 0.19 -0.88 -0.02 0.00 0.33 0.00 0.00 56.93 56.56 2khj s PHE 66 Cb -0.13 -3.73 -0.01 0.00 -1.31 0.00 0.00 43.02 37.84 2khj s PHE 66 CO 0.08 -1.12 -0.03 1.15 1.83 0.00 0.00 175.22 177.14 2khj h THR 67 N 5.88 0.00 -2.45 0.12 2.02 -1.73 0.27 112.91 117.02 2khj h THR 67 Ca -0.29 -0.34 0.13 0.00 0.77 0.00 0.00 66.41 66.68 2khj h THR 67 Cb 1.09 0.00 -0.10 0.00 -1.74 0.00 0.00 68.15 67.40 2khj h THR 67 CO 1.02 0.00 0.44 -0.83 0.37 0.00 0.00 175.52 176.52 2khj s GLY 68 N -2.82 -0.32 0.01 2.16 0.00 -1.22 -4.65 107.32 100.48 2khj s GLY 68 Ca -0.03 0.38 0.08 0.00 0.00 0.00 0.00 44.72 45.16 2khj s GLY 68 CO 0.04 0.11 -0.24 0.54 0.00 0.00 0.00 173.10 173.55 2khj s VAL 69 N -3.34 1.88 -0.17 1.40 0.11 -1.26 -0.69 120.40 118.33 2khj s VAL 69 Ca 0.09 -1.16 -0.16 0.00 -2.93 0.00 0.00 61.98 57.83 2khj s VAL 69 Cb -0.02 -1.59 -0.04 0.00 -1.53 0.00 0.00 36.38 33.20 2khj s VAL 69 CO -0.02 0.40 0.38 -1.81 -3.33 0.00 0.00 175.10 170.72 2khj s ASP 70 N -0.89 6.49 0.33 3.54 1.11 -0.47 -4.99 116.67 121.79 2khj s ASP 70 Ca 0.09 0.58 0.08 0.00 0.18 0.00 0.00 52.55 53.48 2khj s ASP 70 Cb -0.09 -2.23 0.59 0.00 1.07 0.00 0.00 42.92 42.26 2khj s ASP 70 CO 0.01 -0.00 1.78 0.03 1.18 0.00 0.00 175.17 178.17 2khj h ARG 71 N 7.00 0.22 0.00 8.23 2.47 -1.97 -1.03 114.38 129.31 2khj h ARG 71 Ca -0.39 -0.08 -0.19 0.00 -1.26 0.00 0.00 59.98 58.06 2khj h ARG 71 Cb 1.17 -0.01 -0.03 0.00 -1.65 0.00 0.00 29.97 29.45 2khj h ARG 71 CO 0.74 0.52 -0.89 0.87 0.56 0.00 0.00 179.97 181.77 2khj h LYS 72 N 0.20 0.00 0.00 0.04 1.79 -1.97 -3.32 116.57 113.31 2khj h LYS 72 Ca 0.03 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.50 2khj h LYS 72 Cb 0.65 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.30 2khj h LYS 72 CO 0.05 0.89 -1.24 0.09 -1.08 0.00 0.00 179.45 178.15 2khj n ASN 73 N -3.40 0.79 -2.86 0.86 4.13 -1.17 -5.02 115.26 108.60 2khj n ASN 73 Ca 0.00 -0.58 -0.20 0.00 1.68 0.00 0.00 54.58 55.48 2khj n ASN 73 Cb 0.87 1.33 0.01 0.00 -1.54 0.00 0.00 39.78 40.44 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 -1.71 -3.30 -4.26 3.52 1.74 -0.40 -4.98 116.66 107.28 2khj n ARG 74 Ca 0.01 0.73 -0.14 0.00 -0.77 0.00 0.00 57.85 57.68 2khj n ARG 74 Cb 0.36 -5.45 -0.10 0.00 -1.02 0.00 0.00 32.46 26.25 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 -2.95 1.44 -0.01 7.54 0.00 -1.23 -4.45 121.76 122.11 2khj s ALA 75 Ca 0.20 -1.62 -0.13 0.00 0.00 0.00 0.00 51.96 50.41 2khj s ALA 75 Cb -0.10 0.52 -0.05 0.00 0.00 0.00 0.00 23.12 23.49 2khj s ALA 75 CO 0.25 -0.30 0.36 0.96 0.00 0.00 0.00 175.76 177.03 2khj s ILE 76 N -3.60 5.11 -0.20 0.00 -5.25 -1.26 -1.36 121.20 114.63 2khj s ILE 76 Ca 0.25 0.70 -0.05 0.00 -0.99 0.00 0.00 60.65 60.55 2khj s ILE 76 Cb 0.06 -3.66 -0.02 0.00 2.95 0.00 0.00 42.46 41.79 2khj s ILE 76 CO 0.05 0.56 -0.01 -0.94 -1.79 0.00 0.00 174.94 172.81 2khj s SER 77 N -1.14 4.75 -0.12 4.36 1.04 0.13 -4.25 113.70 118.47 2khj s SER 77 Ca 0.23 -0.23 -0.01 0.00 0.48 0.00 0.00 55.95 56.42 2khj s SER 77 Cb -0.16 -1.81 -0.03 0.00 0.10 0.00 0.00 66.02 64.13 2khj s SER 77 CO 0.12 0.05 -0.07 -0.76 0.98 0.00 0.00 173.24 173.56 2khj s LEU 78 N 1.09 3.08 -0.22 2.42 1.43 -1.26 -2.12 118.68 123.10 2khj s LEU 78 Ca 0.02 -0.14 -0.07 0.00 -1.03 0.00 0.00 54.13 52.91 2khj s LEU 78 Cb -0.14 -1.70 -0.03 0.00 0.03 0.00 0.00 46.19 44.34 2khj s LEU 78 CO 0.01 0.24 0.06 -0.55 0.23 0.00 0.00 176.35 176.34 2khj s SER 79 N -0.06 5.21 0.46 2.29 0.15 -0.91 -4.17 113.70 116.67 2khj s SER 79 Ca 0.00 -0.13 0.14 0.00 0.70 0.00 0.00 55.95 56.66 2khj s SER 79 Cb -0.13 -1.92 0.78 0.00 -1.71 0.00 0.00 66.02 63.04 2khj s SER 79 CO 0.03 0.03 1.36 -0.37 1.20 0.00 0.00 173.24 175.49 2khj h VAL 80 N 5.35 0.00 0.18 4.45 -1.51 -1.87 0.21 116.25 123.07 2khj h VAL 80 Ca -0.37 0.00 -0.27 0.00 -1.23 0.00 0.00 66.70 64.83 2khj h VAL 80 Cb 1.18 0.32 0.02 0.00 -2.13 0.00 0.00 31.29 30.68 2khj h VAL 80 CO 0.61 0.00 -1.24 -0.09 -1.23 0.00 0.00 177.57 175.62 2khj h ARG 81 N 0.00 0.39 0.00 5.19 2.43 -1.90 -3.38 114.38 117.11 2khj h ARG 81 Ca 0.00 -0.67 0.00 0.00 -0.81 0.00 0.00 59.98 58.50 2khj h ARG 81 Cb 0.92 0.25 0.00 0.00 -0.42 0.00 0.00 29.97 30.71 2khj h ARG 81 CO 0.00 1.32 0.00 0.00 -1.51 0.00 0.00 179.97 179.78 2khj n ALA 82 N -2.75 0.00 -0.11 2.80 0.00 -1.26 -4.84 120.51 114.35 2khj n ALA 82 Ca -0.18 0.00 -0.24 0.00 0.00 0.00 0.00 53.44 53.02 2khj n ALA 82 Cb 0.96 0.00 -0.11 0.00 0.00 0.00 0.00 19.45 20.30 2khj n ALA 82 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 2khj n LYS 83 N 0.00 0.59 0.00 0.00 5.02 -1.26 -4.26 118.16 118.25 2khj n LYS 83 Ca 0.00 0.44 0.00 0.00 -2.02 0.00 0.00 58.31 56.73 2khj n LYS 83 Cb 0.00 -1.65 0.00 0.00 -0.02 0.00 0.00 35.03 33.36 2khj n LYS 83 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 2khj n ASP 84 N -4.27 0.00 -3.07 4.39 2.03 -1.26 -4.54 116.55 109.83 2khj n ASP 84 Ca -0.40 0.00 -0.34 0.00 0.52 0.00 0.00 54.79 54.57 2khj n ASP 84 Cb 0.79 0.00 -0.03 0.00 -0.72 0.00 0.00 41.12 41.15 2khj n ASP 84 CO 0.00 0.00 0.00 1.21 -1.92 0.00 0.00 177.20 176.49 2khj n GLU 85 N 0.00 3.70 -2.90 -0.67 4.07 -1.26 -4.39 120.64 119.18 2khj n GLU 85 Ca 0.00 -2.85 -0.12 0.00 -0.06 0.00 0.00 57.16 54.13 2khj n GLU 85 Cb 0.00 -2.46 0.04 0.00 -0.06 0.00 0.00 31.44 28.96 2khj n GLU 85 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 2khj n ALA 86 N 1.70 0.31 0.00 4.31 0.00 -1.26 -4.85 120.51 120.72 2khj n ALA 86 Ca 0.59 -2.20 0.00 0.00 0.00 0.00 0.00 53.44 51.83 2khj n ALA 86 Cb 0.38 -1.07 0.00 0.00 0.00 0.00 0.00 19.45 18.76 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 0.32 1.62 0.00 0.00 5.75 -1.26 -4.97 116.55 118.01 2khj n ASP 87 Ca 0.13 -0.25 0.00 0.00 -0.01 0.00 0.00 54.79 54.66 2khj n ASP 87 Cb 0.69 0.83 0.00 0.00 -1.03 0.00 0.00 41.12 41.61 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 -1.00 0.00 -0.99 0.11 4.07 -1.26 -5.26 120.64 116.31 2khj n GLU 88 Ca 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.10 2khj n GLU 88 Cb 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.38 2khj n GLU 88 CO 0.00 0.00 0.00 1.63 -0.06 0.00 0.00 177.13 178.70