#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kkh s LEU 3 N 0.00 4.60 0.03 0.00 2.01 -1.26 -5.05 118.68 119.01 2kkh s LEU 3 Ca 0.00 2.01 -0.10 0.00 0.01 0.00 0.00 54.13 56.05 2kkh s LEU 3 Cb 0.00 -3.65 0.01 0.00 0.01 0.00 0.00 46.19 42.56 2kkh s LEU 3 CO 0.00 0.08 0.20 -1.58 1.01 0.00 0.00 176.35 176.06 2kkh s GLN 4 N -1.30 0.66 -0.04 1.70 0.74 -1.26 -5.16 119.66 115.00 2kkh s GLN 4 Ca 0.42 -0.54 -0.01 0.00 0.05 0.00 0.00 55.36 55.28 2kkh s GLN 4 Cb -0.27 0.28 0.03 0.00 1.10 0.00 0.00 33.01 34.15 2kkh s GLN 4 CO 0.33 -0.19 0.09 -0.80 -0.55 0.00 0.00 175.29 174.17 2kkh s ASN 5 N -1.89 0.02 0.00 6.67 0.01 -1.26 -5.00 114.94 113.49 2kkh s ASN 5 Ca -0.08 0.17 0.00 0.00 -0.71 0.00 0.00 52.86 52.24 2kkh s ASN 5 Cb -0.03 0.05 0.00 0.00 0.41 0.00 0.00 41.25 41.69 2kkh s ASN 5 CO -0.02 -0.14 0.00 2.29 -1.51 0.00 0.00 177.10 177.72 2kkh n LYS 6 N 4.24 3.74 -0.05 -0.60 2.85 -1.26 -4.81 118.16 122.26 2kkh n LYS 6 Ca -0.27 0.00 -0.07 0.00 -1.05 0.00 0.00 58.31 56.93 2kkh n LYS 6 Cb 0.51 -0.51 0.12 0.00 -0.65 0.00 0.00 35.03 34.49 2kkh n LYS 6 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 177.40 178.28 2kkh h GLU 7 N 0.00 0.67 -0.17 -1.58 5.08 -1.95 -2.79 114.58 113.85 2kkh h GLU 7 Ca 0.00 -0.27 -0.07 0.00 -1.00 0.00 0.00 59.36 58.01 2kkh h GLU 7 Cb 0.01 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.22 2kkh h GLU 7 CO 0.00 0.86 -0.21 1.49 -1.00 0.00 0.00 179.01 180.15 2kkh h GLU 8 N 0.58 0.29 -0.68 2.33 4.81 -2.00 -2.58 114.58 117.33 2kkh h GLU 8 Ca 0.08 -0.09 0.06 0.00 -0.13 0.00 0.00 59.36 59.28 2kkh h GLU 8 Cb 0.74 -0.03 -0.04 0.00 0.63 0.00 0.00 28.75 30.05 2kkh h GLU 8 CO 0.06 0.50 0.45 1.49 -0.73 0.00 0.00 179.01 180.78 2kkh h GLU 9 N 0.27 0.67 -6.48 1.92 4.81 -1.81 -3.37 114.58 110.60 2kkh h GLU 9 Ca 0.05 -0.04 -0.55 0.00 -0.13 0.00 0.00 59.36 58.69 2kkh h GLU 9 Cb 0.53 -0.15 -0.07 0.00 0.63 0.00 0.00 28.75 29.69 2kkh h GLU 9 CO 0.04 0.45 1.04 0.15 -0.73 0.00 0.00 179.01 179.95 2kkh s LYS 10 N -5.62 3.38 0.14 1.92 1.02 -0.97 -4.88 119.74 114.73 2kkh s LYS 10 Ca -0.09 0.27 -0.15 0.00 0.02 0.00 0.00 55.97 56.02 2kkh s LYS 10 Cb 0.19 -4.08 0.01 0.00 -0.52 0.00 0.00 37.83 33.43 2kkh s LYS 10 CO 0.77 -1.85 1.67 0.87 -0.92 0.00 0.00 175.35 175.88 2kkh h LYS 11 N 10.24 0.67 -6.96 1.68 1.57 -1.85 -3.46 116.57 118.46 2kkh h LYS 11 Ca -0.26 -0.14 -0.59 0.00 -1.87 0.00 0.00 60.65 57.79 2kkh h LYS 11 Cb 1.07 -0.10 -0.23 0.00 0.08 0.00 0.00 32.23 33.05 2kkh h LYS 11 CO 1.20 0.65 -0.92 1.63 -0.57 0.00 0.00 179.45 181.43 2kkh n LYS 12 N -4.57 -1.64 -4.07 3.15 4.76 -1.26 -4.91 118.16 109.62 2kkh n LYS 12 Ca 0.00 0.20 -0.34 0.00 -2.87 0.00 0.00 58.31 55.30 2kkh n LYS 12 Cb 0.18 -4.27 -0.10 0.00 -1.84 0.00 0.00 35.03 29.00 2kkh n LYS 12 CO 0.00 0.00 0.00 0.54 -1.37 0.00 0.00 177.40 176.57 2kkh s VAL 13 N -3.86 4.58 0.28 -0.18 0.11 -1.26 -5.09 120.40 114.97 2kkh s VAL 13 Ca 0.32 -0.11 0.02 0.00 -2.93 0.00 0.00 61.98 59.29 2kkh s VAL 13 Cb -0.18 -3.06 -0.03 0.00 -1.53 0.00 0.00 36.38 31.58 2kkh s VAL 13 CO 0.98 0.46 0.25 -0.54 -3.33 0.00 0.00 175.10 172.91 2kkh s LYS 14 N 0.45 1.54 0.00 1.54 1.02 -1.26 -5.07 119.74 117.96 2kkh s LYS 14 Ca 0.02 -1.80 0.00 0.00 0.02 0.00 0.00 55.97 54.21 2kkh s LYS 14 Cb -0.13 0.32 0.00 0.00 -0.52 0.00 0.00 37.83 37.50 2kkh s LYS 14 CO 0.01 -0.56 0.00 1.17 -0.92 0.00 0.00 175.35 175.05 2kkh n LYS 15 N -0.46 1.43 -1.39 1.68 4.81 -1.26 -4.13 118.16 118.84 2kkh n LYS 15 Ca 0.04 0.00 -0.60 0.00 -0.87 0.00 0.00 58.31 56.88 2kkh n LYS 15 Cb 0.64 0.00 -0.11 0.00 0.02 0.00 0.00 35.03 35.58 2kkh n LYS 15 CO 0.00 0.00 0.00 1.28 1.17 0.00 0.00 177.40 179.85 2kkh n LEU 16 N 0.00 1.07 -4.35 3.14 4.32 -1.26 -4.21 117.00 115.71 2kkh n LEU 16 Ca 0.00 0.77 -0.36 0.00 -0.02 0.00 0.00 56.01 56.39 2kkh n LEU 16 Cb 0.00 -0.95 -0.13 0.00 -1.62 0.00 0.00 43.42 40.72 2kkh n LEU 16 CO 0.00 -0.76 -0.31 -1.58 -1.22 0.00 0.00 177.39 173.52 2kkh s GLN 17 N 5.33 3.28 0.17 3.23 2.00 -0.06 -4.90 119.66 128.71 2kkh s GLN 17 Ca 1.15 -0.72 -0.30 0.00 -2.00 0.00 0.00 55.36 53.49 2kkh s GLN 17 Cb -1.41 -3.26 -0.07 0.00 0.80 0.00 0.00 33.01 29.07 2kkh s GLN 17 CO 0.67 -0.33 0.99 0.21 -0.50 0.00 0.00 175.29 176.33 2kkh s LYS 18 N 1.51 4.72 0.05 1.67 2.20 -1.26 -4.06 119.74 124.58 2kkh s LYS 18 Ca 0.04 1.53 0.01 0.00 -0.36 0.00 0.00 55.97 57.20 2kkh s LYS 18 Cb -0.16 -3.32 -0.03 0.00 -1.51 0.00 0.00 37.83 32.81 2kkh s LYS 18 CO 0.01 0.28 -0.06 -1.12 -0.36 0.00 0.00 175.35 174.10 2kkh s SER 19 N -0.42 0.76 -0.22 1.43 0.01 -1.25 -5.09 113.70 108.91 2kkh s SER 19 Ca 0.46 -0.67 -0.08 0.00 1.31 0.00 0.00 55.95 56.96 2kkh s SER 19 Cb -0.26 0.07 -0.04 0.00 0.21 0.00 0.00 66.02 66.01 2kkh s SER 19 CO 0.32 -0.31 0.08 -0.31 0.41 0.00 0.00 173.24 173.43 2kkh s TYR 20 N -2.08 3.18 -0.22 2.43 1.51 -1.26 -4.09 117.35 116.82 2kkh s TYR 20 Ca -0.05 -0.10 -0.04 0.00 -1.01 0.00 0.00 57.07 55.87 2kkh s TYR 20 Cb -0.05 -2.18 -0.01 0.00 -0.11 0.00 0.00 41.96 39.60 2kkh s TYR 20 CO -0.02 -0.09 -0.05 -0.06 -1.11 0.00 0.00 175.55 174.23 2kkh s PHE 21 N 1.05 2.95 -0.36 2.71 0.40 -1.17 -1.28 117.98 122.28 2kkh s PHE 21 Ca 0.05 -0.94 -0.21 0.00 -0.60 0.00 0.00 56.93 55.22 2kkh s PHE 21 Cb -0.14 -2.09 0.01 0.00 0.51 0.00 0.00 43.02 41.30 2kkh s PHE 21 CO 0.03 -0.54 0.69 0.34 0.70 0.00 0.00 175.22 176.44 2kkh s ASP 22 N 1.43 6.47 -0.18 1.36 2.15 0.71 -3.45 116.67 125.15 2kkh s ASP 22 Ca 0.05 0.20 -0.04 0.00 0.43 0.00 0.00 52.55 53.19 2kkh s ASP 22 Cb -0.14 -2.35 -0.02 0.00 -0.30 0.00 0.00 42.92 40.10 2kkh s ASP 22 CO -0.03 -0.65 -0.02 0.68 -0.17 0.00 0.00 175.17 174.97 2kkh s VAL 23 N 2.86 3.87 -0.14 1.11 -7.23 -1.26 -1.44 120.40 118.17 2kkh s VAL 23 Ca 0.27 -0.35 0.09 0.00 -1.81 0.00 0.00 61.98 60.18 2kkh s VAL 23 Cb -0.14 -2.73 -0.15 0.00 0.56 0.00 0.00 36.38 33.93 2kkh s VAL 23 CO 0.16 0.46 0.00 -0.11 -0.31 0.00 0.00 175.10 175.30 2kkh n LEU 24 N 3.96 0.64 -1.43 1.32 7.94 -1.17 -4.52 117.00 123.73 2kkh n LEU 24 Ca -0.17 -0.02 0.00 0.00 -1.11 0.00 0.00 56.01 54.71 2kkh n LEU 24 Cb 0.52 0.13 0.00 0.00 0.53 0.00 0.00 43.42 44.60 2kkh n LEU 24 CO 0.32 0.42 0.81 0.61 -1.11 0.00 0.00 177.39 178.44 2kkh n GLY 25 N 2.30 2.22 3.70 -3.96 0.00 -1.24 -4.85 105.19 103.35 2kkh n GLY 25 Ca -0.23 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.38 2kkh n GLY 25 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 2kkh s ILE 26 N 0.16 4.92 -0.12 -0.61 1.10 -1.26 -4.67 121.20 120.71 2kkh s ILE 26 Ca 0.00 1.71 0.00 0.00 -0.51 0.00 0.00 60.65 61.86 2kkh s ILE 26 Cb 0.00 -4.17 -0.02 0.00 0.15 0.00 0.00 42.46 38.42 2kkh s ILE 26 CO 0.00 0.12 -0.12 0.00 -2.11 0.00 0.00 174.94 172.83 2kkh n THR 29 N 0.00 0.04 1.09 0.00 -2.24 -1.26 -4.67 114.28 107.24 2kkh n THR 29 Ca 0.00 -0.37 0.12 0.00 -2.27 0.00 0.00 64.05 61.53 2kkh n THR 29 Cb 0.00 1.27 0.59 0.00 -2.10 0.00 0.00 70.33 70.09 2kkh n THR 29 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 2kkh n SER 30 N -0.02 0.00 -0.26 3.42 3.41 -1.26 -2.65 113.62 116.26 2kkh n SER 30 Ca 0.00 0.03 0.13 0.00 -0.26 0.00 0.00 58.87 58.77 2kkh n SER 30 Cb 0.09 -0.32 0.63 0.00 -0.26 0.00 0.00 64.21 64.35 2kkh n SER 30 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 2kkh n GLU 31 N -1.32 1.35 -0.24 4.33 -0.58 -1.26 -4.25 120.64 118.66 2kkh n GLU 31 Ca 0.11 -0.51 -0.09 0.00 -0.42 0.00 0.00 57.16 56.25 2kkh n GLU 31 Cb 0.21 -1.44 -0.05 0.00 -0.57 0.00 0.00 31.44 29.60 2kkh n GLU 31 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 2kkh h VAL 32 N 1.16 0.05 -0.77 2.62 2.07 -1.87 0.33 116.25 119.84 2kkh h VAL 32 Ca 0.00 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.56 2kkh h VAL 32 Cb 0.25 0.05 -0.04 0.00 -1.52 0.00 0.00 31.29 30.03 2kkh h VAL 32 CO 0.00 0.00 0.51 1.55 0.02 0.00 0.00 177.57 179.65 2kkh h PRO 33 N -0.20 0.90 -0.43 1.57 0.13 -1.88 -1.79 132.00 130.30 2kkh h PRO 33 Ca 0.18 -0.05 -0.04 0.00 -0.87 0.00 0.00 66.00 65.21 2kkh h PRO 33 Cb 0.55 -0.20 -0.02 0.00 0.13 0.00 0.00 31.00 31.46 2kkh h PRO 33 CO -0.74 0.60 0.10 0.82 -0.23 0.00 0.00 178.00 178.54 2kkh h ILE 34 N 0.93 1.23 -0.44 -3.56 2.04 -0.89 0.13 117.51 116.95 2kkh h ILE 34 Ca 0.31 -0.82 -0.03 0.00 1.00 0.00 0.00 64.86 65.33 2kkh h ILE 34 Cb 0.08 0.95 -0.02 0.00 -0.74 0.00 0.00 36.82 37.09 2kkh h ILE 34 CO -0.09 0.29 0.17 0.40 0.00 0.00 0.00 178.15 178.92 2kkh h ILE 35 N 0.56 1.20 -0.14 -0.67 2.04 0.06 -2.26 117.51 118.30 2kkh h ILE 35 Ca 0.13 -0.63 -0.11 0.00 1.00 0.00 0.00 64.86 65.25 2kkh h ILE 35 Cb 0.33 0.80 -0.01 0.00 -0.74 0.00 0.00 36.82 37.20 2kkh h ILE 35 CO 0.00 0.23 -0.39 -0.33 0.00 0.00 0.00 178.15 177.67 2kkh h GLU 36 N 0.57 0.31 -0.82 2.37 5.08 -1.22 -2.94 114.58 117.92 2kkh h GLU 36 Ca 0.15 -0.14 -0.03 0.00 -1.00 0.00 0.00 59.36 58.33 2kkh h GLU 36 Cb 0.20 -0.01 -0.04 0.00 0.50 0.00 0.00 28.75 29.41 2kkh h GLU 36 CO -0.01 0.65 0.38 -0.97 -1.00 0.00 0.00 179.01 178.06 2kkh h ASN 37 N 0.26 1.09 -0.35 1.42 -1.24 -0.38 -0.08 115.58 116.30 2kkh h ASN 37 Ca 0.03 -0.14 -0.02 0.00 0.71 0.00 0.00 56.30 56.88 2kkh h ASN 37 Cb 0.80 -0.28 -0.02 0.00 0.73 0.00 0.00 38.32 39.55 2kkh h ASN 37 CO 0.06 0.93 0.16 0.40 -1.29 0.00 0.00 177.43 177.69 2kkh h ILE 38 N 1.18 1.17 -0.55 2.57 1.08 -1.24 -2.06 117.51 119.66 2kkh h ILE 38 Ca 0.28 -0.52 -0.08 0.00 -0.39 0.00 0.00 64.86 64.15 2kkh h ILE 38 Cb 0.14 0.87 -0.02 0.00 -3.07 0.00 0.00 36.82 34.74 2kkh h ILE 38 CO -0.03 0.19 0.01 -0.07 -0.69 0.00 0.00 178.15 177.55 2kkh h LEU 39 N 0.42 0.91 -1.11 1.44 4.07 -1.44 -2.69 115.31 116.91 2kkh h LEU 39 Ca 0.12 -0.24 0.05 0.00 0.08 0.00 0.00 57.88 57.89 2kkh h LEU 39 Cb 0.15 -0.24 -0.06 0.00 1.08 0.00 0.00 40.66 41.59 2kkh h LEU 39 CO -0.01 0.96 0.61 0.50 -1.08 0.00 0.00 178.44 179.41 2kkh h LYS 40 N 0.87 1.08 -0.73 1.13 3.64 -0.66 -1.07 116.57 120.83 2kkh h LYS 40 Ca 0.16 -0.06 -0.03 0.00 -1.27 0.00 0.00 60.65 59.45 2kkh h LYS 40 Cb 0.50 -0.24 -0.03 0.00 -0.41 0.00 0.00 32.23 32.04 2kkh h LYS 40 CO 0.02 0.71 0.35 1.03 -2.27 0.00 0.00 179.45 179.30 2kkh h SER 41 N 1.11 0.94 -3.95 4.20 0.87 -1.05 -3.43 113.55 112.24 2kkh h SER 41 Ca 0.39 -0.10 -0.51 0.00 -1.23 0.00 0.00 61.79 60.34 2kkh h SER 41 Cb 0.11 -0.24 0.05 0.00 -0.44 0.00 0.00 62.40 61.89 2kkh h SER 41 CO -0.14 0.79 0.50 -0.76 -0.53 0.00 0.00 176.83 176.70 2kkh s LEU 42 N -9.68 4.17 -0.01 2.23 1.43 -0.40 -5.03 118.68 111.38 2kkh s LEU 42 Ca -0.11 2.35 -0.02 0.00 -1.03 0.00 0.00 54.13 55.31 2kkh s LEU 42 Cb 0.17 -4.05 -0.04 0.00 0.03 0.00 0.00 46.19 42.30 2kkh s LEU 42 CO 0.81 -0.71 0.16 1.51 0.23 0.00 0.00 176.35 178.35 2kkh s ASP 43 N -1.16 6.22 0.00 2.29 -4.77 -1.26 -4.35 116.67 113.64 2kkh s ASP 43 Ca 0.58 0.30 0.00 0.00 -3.30 0.00 0.00 52.55 50.13 2kkh s ASP 43 Cb -0.30 -1.92 0.00 0.00 -1.09 0.00 0.00 42.92 39.61 2kkh s ASP 43 CO 0.38 0.27 0.00 0.61 0.70 0.00 0.00 175.17 177.13 2kkh n GLY 44 N 1.00 3.13 3.72 2.12 0.00 -1.26 -4.46 105.19 109.43 2kkh n GLY 44 Ca -0.11 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.49 2kkh n GLY 44 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2kkh s VAL 45 N -2.76 3.44 -0.26 1.61 -7.23 -1.26 -3.40 120.40 110.54 2kkh s VAL 45 Ca 0.00 1.07 -0.16 0.00 -1.81 0.00 0.00 61.98 61.08 2kkh s VAL 45 Cb 0.00 -3.69 -0.14 0.00 0.56 0.00 0.00 36.38 33.11 2kkh s VAL 45 CO 0.00 0.11 -0.19 0.29 -0.31 0.00 0.00 175.10 174.99 2kkh n LYS 46 N 3.58 0.58 -3.64 4.82 4.76 -0.45 -5.00 118.16 122.80 2kkh n LYS 46 Ca 0.09 0.35 -0.10 0.00 -2.87 0.00 0.00 58.31 55.78 2kkh n LYS 46 Cb 0.43 -1.56 -0.03 0.00 -1.84 0.00 0.00 35.03 32.03 2kkh n LYS 46 CO 0.00 0.00 0.00 -1.83 -1.37 0.00 0.00 177.40 174.20 2kkh s GLU 47 N -2.47 1.36 0.18 1.97 -1.05 -1.19 -5.04 118.70 112.45 2kkh s GLU 47 Ca -0.36 -0.74 -0.19 0.00 -0.15 0.00 0.00 54.97 53.53 2kkh s GLU 47 Cb 0.12 0.55 0.04 0.00 -0.44 0.00 0.00 34.13 34.40 2kkh s GLU 47 CO 0.52 -0.58 0.55 1.52 0.95 0.00 0.00 175.26 178.21 2kkh s TYR 48 N -3.83 -0.28 -0.06 4.83 -0.85 -1.26 -0.30 117.35 115.60 2kkh s TYR 48 Ca 0.06 -0.03 -0.05 0.00 -0.52 0.00 0.00 57.07 56.54 2kkh s TYR 48 Cb -0.01 0.45 0.02 0.00 0.38 0.00 0.00 41.96 42.81 2kkh s TYR 48 CO -0.06 -0.89 0.16 0.45 -1.52 0.00 0.00 175.55 173.70 2kkh s SER 49 N -2.82 -0.16 -0.22 -0.18 0.15 0.56 -5.00 113.70 106.03 2kkh s SER 49 Ca 0.06 0.33 -0.04 0.00 0.70 0.00 0.00 55.95 57.00 2kkh s SER 49 Cb -0.01 0.30 -0.01 0.00 -1.71 0.00 0.00 66.02 64.59 2kkh s SER 49 CO -0.07 -0.08 -0.04 -0.69 1.20 0.00 0.00 173.24 173.56 2kkh s VAL 50 N 0.39 3.43 -0.30 4.45 1.01 -1.26 -1.79 120.40 126.33 2kkh s VAL 50 Ca -0.03 -0.48 -0.06 0.00 0.00 0.00 0.00 61.98 61.42 2kkh s VAL 50 Cb -0.04 -2.56 0.02 0.00 0.00 0.00 0.00 36.38 33.81 2kkh s VAL 50 CO -0.02 0.42 0.06 -0.63 0.00 0.00 0.00 175.10 174.94 2kkh s ILE 51 N 1.43 3.71 0.00 2.22 1.01 -1.09 -4.98 121.20 123.49 2kkh s ILE 51 Ca 0.05 -0.89 -0.21 0.00 0.00 0.00 0.00 60.65 59.60 2kkh s ILE 51 Cb -0.14 -2.97 -0.20 0.00 0.01 0.00 0.00 42.46 39.15 2kkh s ILE 51 CO -0.03 0.02 1.16 0.58 0.00 0.00 0.00 174.94 176.67 2kkh h VAL 52 N 6.02 1.43 0.00 2.92 2.07 -1.97 -1.09 116.25 125.63 2kkh h VAL 52 Ca -0.29 -1.80 0.00 0.00 0.82 0.00 0.00 66.70 65.43 2kkh h VAL 52 Cb 1.11 2.40 0.00 0.00 -1.52 0.00 0.00 31.29 33.28 2kkh h VAL 52 CO 0.60 0.52 0.00 1.55 0.02 0.00 0.00 177.57 180.25 2kkh h PRO 53 N -0.17 0.00 -0.01 1.57 0.13 -1.97 -2.07 132.00 129.48 2kkh h PRO 53 Ca -0.03 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.10 2kkh h PRO 53 Cb 1.03 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.16 2kkh h PRO 53 CO 0.07 0.00 -0.05 0.45 -0.23 0.00 0.00 178.00 178.24 2kkh n SER 54 N -2.33 1.27 -2.17 1.44 2.88 -1.22 -4.97 113.62 108.52 2kkh n SER 54 Ca 0.00 -1.14 -0.04 0.00 -1.33 0.00 0.00 58.87 56.37 2kkh n SER 54 Cb 0.15 0.20 -0.01 0.00 -0.75 0.00 0.00 64.21 63.80 2kkh n SER 54 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 2kkh n ARG 55 N 0.06 -2.37 -5.25 -1.46 1.74 -0.43 -4.88 116.66 104.07 2kkh n ARG 55 Ca 0.03 0.21 -0.32 0.00 -0.77 0.00 0.00 57.85 57.00 2kkh n ARG 55 Cb 0.14 -4.64 -0.17 0.00 -1.02 0.00 0.00 32.46 26.78 2kkh n ARG 55 CO 0.00 0.00 0.00 0.99 -1.52 0.00 0.00 177.63 177.10 2kkh s THR 56 N -2.01 2.06 -0.17 0.55 2.01 -1.10 -4.46 115.64 112.52 2kkh s THR 56 Ca 0.00 -1.05 -0.04 0.00 0.31 0.00 0.00 61.69 60.91 2kkh s THR 56 Cb 0.00 -1.75 -0.03 0.00 0.01 0.00 0.00 72.50 70.73 2kkh s THR 56 CO 0.00 0.57 -0.03 -0.69 -0.69 0.00 0.00 174.62 173.78 2kkh s VAL 57 N 0.01 3.87 -0.12 3.82 1.01 -1.22 -2.68 120.40 125.08 2kkh s VAL 57 Ca -0.09 -0.36 0.01 0.00 0.00 0.00 0.00 61.98 61.55 2kkh s VAL 57 Cb -0.15 -2.71 -0.01 0.00 0.00 0.00 0.00 36.38 33.51 2kkh s VAL 57 CO 0.05 0.47 -0.17 -0.63 0.00 0.00 0.00 175.10 174.82 2kkh s ILE 58 N 0.61 2.67 -0.03 2.22 1.01 -0.74 -3.03 121.20 123.91 2kkh s ILE 58 Ca -0.02 -0.80 0.01 0.00 0.00 0.00 0.00 60.65 59.84 2kkh s ILE 58 Cb -0.14 -2.09 0.02 0.00 0.01 0.00 0.00 42.46 40.26 2kkh s ILE 58 CO 0.02 0.54 -0.02 0.54 0.00 0.00 0.00 174.94 176.02 2kkh s VAL 59 N 0.35 0.27 -0.24 2.92 0.11 -1.26 -0.32 120.40 122.23 2kkh s VAL 59 Ca -0.14 -0.01 -0.08 0.00 -2.93 0.00 0.00 61.98 58.81 2kkh s VAL 59 Cb -0.17 -0.32 -0.04 0.00 -1.53 0.00 0.00 36.38 34.32 2kkh s VAL 59 CO 0.07 0.14 0.10 -0.69 -3.33 0.00 0.00 175.10 171.40 2kkh s VAL 60 N 0.73 4.73 0.15 2.04 1.01 0.59 -3.91 120.40 125.75 2kkh s VAL 60 Ca -0.08 -0.03 -0.14 0.00 0.00 0.00 0.00 61.98 61.73 2kkh s VAL 60 Cb -0.11 -3.20 0.02 0.00 0.00 0.00 0.00 36.38 33.08 2kkh s VAL 60 CO -0.01 0.35 0.37 -1.38 0.00 0.00 0.00 175.10 174.43 2kkh s HIS 61 N 1.30 0.02 -0.37 5.22 -3.43 -1.26 -1.34 115.29 115.43 2kkh s HIS 61 Ca 0.06 -0.37 -0.25 0.00 -0.80 0.00 0.00 55.06 53.70 2kkh s HIS 61 Cb -0.15 0.17 0.01 0.00 -1.43 0.00 0.00 32.58 31.19 2kkh s HIS 61 CO 0.05 -0.74 0.86 0.34 -2.00 0.00 0.00 174.74 173.25 2kkh s ASP 62 N -2.87 6.62 0.49 7.38 -1.08 -1.22 -0.88 116.67 125.11 2kkh s ASP 62 Ca 0.08 0.46 0.26 0.00 -0.52 0.00 0.00 52.55 52.83 2kkh s ASP 62 Cb 0.02 -2.43 1.33 0.00 -1.46 0.00 0.00 42.92 40.38 2kkh s ASP 62 CO -0.06 -0.80 1.89 0.77 0.52 0.00 0.00 175.17 177.48 2kkh h SER 63 N 8.49 0.15 0.25 -0.34 4.64 -1.71 0.26 113.55 125.29 2kkh h SER 63 Ca -0.24 0.02 -0.01 0.00 -0.47 0.00 0.00 61.79 61.08 2kkh h SER 63 Cb 1.09 -0.01 0.00 0.00 -0.31 0.00 0.00 62.40 63.17 2kkh h SER 63 CO 0.95 0.06 -0.12 0.25 -0.87 0.00 0.00 176.83 177.09 2kkh h LEU 64 N 0.14 -0.29 -0.41 5.97 5.85 -1.89 -3.26 115.31 121.43 2kkh h LEU 64 Ca 0.42 -0.19 -0.06 0.00 0.84 0.00 0.00 57.88 58.89 2kkh h LEU 64 Cb 1.42 0.07 -0.02 0.00 0.37 0.00 0.00 40.66 42.51 2kkh h LEU 64 CO -0.07 0.05 0.03 -0.07 -0.34 0.00 0.00 178.44 178.04 2kkh h LEU 65 N -0.66 0.69 -7.38 2.25 3.38 -1.56 -3.44 115.31 108.58 2kkh h LEU 65 Ca -0.03 -0.29 -0.17 0.00 0.09 0.00 0.00 57.88 57.48 2kkh h LEU 65 Cb 0.46 -0.18 -0.27 0.00 0.09 0.00 0.00 40.66 40.76 2kkh h LEU 65 CO 0.06 0.81 -0.41 -0.51 0.09 0.00 0.00 178.44 178.47 2kkh s ILE 66 N -5.07 -0.02 0.50 1.22 2.07 0.78 -4.91 121.20 115.77 2kkh s ILE 66 Ca -0.13 0.06 -0.05 0.00 -1.41 0.00 0.00 60.65 59.13 2kkh s ILE 66 Cb 0.10 -0.42 -0.02 0.00 0.13 0.00 0.00 42.46 42.25 2kkh s ILE 66 CO 0.79 0.03 0.79 -0.44 -1.91 0.00 0.00 174.94 174.20 2kkh s SER 67 N 0.69 6.06 0.49 4.50 0.01 -1.24 -3.45 113.70 120.75 2kkh s SER 67 Ca -0.04 0.79 0.25 0.00 1.31 0.00 0.00 55.95 58.26 2kkh s SER 67 Cb -0.06 -2.04 1.24 0.00 0.21 0.00 0.00 66.02 65.38 2kkh s SER 67 CO -0.04 -0.69 1.99 1.55 0.41 0.00 0.00 173.24 176.45 2kkh h PRO 68 N 0.17 0.00 -0.57 12.44 0.13 -1.95 -2.79 132.00 139.43 2kkh h PRO 68 Ca -0.47 0.00 -0.05 0.00 -0.87 0.00 0.00 66.00 64.61 2kkh h PRO 68 Cb 1.22 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.33 2kkh h PRO 68 CO 0.61 0.17 0.15 0.74 -0.23 0.00 0.00 178.00 179.45 2kkh h PHE 69 N 0.00 0.89 -0.52 1.56 0.04 -1.99 -1.91 116.94 115.01 2kkh h PHE 69 Ca -0.00 -0.08 -0.09 0.00 2.80 0.00 0.00 57.97 60.60 2kkh h PHE 69 Cb 0.46 -0.26 -0.02 0.00 2.20 0.00 0.00 35.95 38.33 2kkh h PHE 69 CO 0.00 0.73 -0.01 0.37 -0.60 0.00 0.00 178.31 178.80 2kkh h GLN 70 N 0.83 0.92 -0.45 1.51 4.15 -1.89 -1.31 115.11 118.87 2kkh h GLN 70 Ca 0.19 -0.30 -0.03 0.00 0.77 0.00 0.00 58.65 59.28 2kkh h GLN 70 Cb 0.28 -0.08 -0.02 0.00 0.21 0.00 0.00 27.48 27.87 2kkh h GLN 70 CO -0.00 0.95 0.17 0.82 -1.93 0.00 0.00 178.83 178.84 2kkh h ILE 71 N 0.79 1.21 -0.76 2.39 2.04 -1.52 -0.87 117.51 120.78 2kkh h ILE 71 Ca 0.14 -0.65 -0.06 0.00 1.00 0.00 0.00 64.86 65.30 2kkh h ILE 71 Cb 0.55 0.79 -0.03 0.00 -0.74 0.00 0.00 36.82 37.38 2kkh h ILE 71 CO 0.03 0.24 0.25 0.00 0.00 0.00 0.00 178.15 178.67 2kkh h ALA 72 N 1.02 1.00 -0.53 1.87 0.00 -1.24 -2.46 119.26 118.92 2kkh h ALA 72 Ca 0.15 -0.22 -0.07 0.00 0.00 0.00 0.00 54.91 54.77 2kkh h ALA 72 Cb 0.21 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 2kkh h ALA 72 CO -0.01 0.67 0.06 -0.22 0.00 0.00 0.00 179.25 179.75 2kkh h LYS 73 N 1.13 0.84 -0.86 0.00 3.64 -0.96 -2.60 116.57 117.77 2kkh h LYS 73 Ca 0.25 -0.21 -0.03 0.00 -1.27 0.00 0.00 60.65 59.39 2kkh h LYS 73 Cb 0.29 -0.11 -0.04 0.00 -0.41 0.00 0.00 32.23 31.96 2kkh h LYS 73 CO -0.01 0.81 0.43 0.00 -2.27 0.00 0.00 179.45 178.40 2kkh h ALA 74 N 1.27 1.11 -0.68 5.00 0.00 -0.72 -2.31 119.26 122.92 2kkh h ALA 74 Ca 0.16 -0.15 -0.05 0.00 0.00 0.00 0.00 54.91 54.87 2kkh h ALA 74 Cb 0.39 -0.34 -0.03 0.00 0.00 0.00 0.00 17.79 17.81 2kkh h ALA 74 CO 0.01 0.66 0.21 -0.07 0.00 0.00 0.00 179.25 180.06 2kkh h LEU 75 N 1.22 0.97 -1.00 0.00 3.38 -1.12 -2.57 115.31 116.19 2kkh h LEU 75 Ca 0.30 -0.17 -0.02 0.00 0.09 0.00 0.00 57.88 58.08 2kkh h LEU 75 Cb 0.10 -0.25 -0.04 0.00 0.09 0.00 0.00 40.66 40.55 2kkh h LEU 75 CO -0.04 0.91 0.44 0.78 0.09 0.00 0.00 178.44 180.62 2kkh h ASN 76 N 1.00 1.03 -0.90 -0.43 2.35 -0.80 0.04 115.58 117.87 2kkh h ASN 76 Ca 0.22 -0.09 0.04 0.00 -0.55 0.00 0.00 56.30 55.92 2kkh h ASN 76 Cb 0.29 -0.26 -0.05 0.00 0.05 0.00 0.00 38.32 38.34 2kkh h ASN 76 CO -0.01 0.83 0.58 -0.33 -1.65 0.00 0.00 177.43 176.86 2kkh h GLU 77 N 1.15 1.09 -1.81 0.81 4.39 -1.04 -1.75 114.58 117.42 2kkh h GLU 77 Ca 0.29 -0.07 -0.02 0.00 0.34 0.00 0.00 59.36 59.90 2kkh h GLU 77 Cb 0.04 -0.25 -0.01 0.00 -0.10 0.00 0.00 28.75 28.44 2kkh h GLU 77 CO -0.04 0.72 0.02 0.00 -1.16 0.00 0.00 179.01 178.55 2kkh n ALA 78 N -2.35 3.82 -1.17 3.43 0.00 -0.91 -4.71 120.51 118.61 2kkh n ALA 78 Ca 0.12 -0.09 -0.09 0.00 0.00 0.00 0.00 53.44 53.38 2kkh n ALA 78 Cb 0.10 -1.02 -0.04 0.00 0.00 0.00 0.00 19.45 18.50 2kkh n ALA 78 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2kkh n ARG 79 N 1.27 -1.37 -3.69 0.00 1.74 -0.66 -4.86 116.66 109.09 2kkh n ARG 79 Ca 0.02 0.57 -0.37 0.00 -0.77 0.00 0.00 57.85 57.30 2kkh n ARG 79 Cb 0.51 -4.66 -0.09 0.00 -1.02 0.00 0.00 32.46 27.20 2kkh n ARG 79 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 2kkh s LEU 80 N -2.82 5.37 0.26 0.55 1.02 -0.05 -4.89 118.68 118.12 2kkh s LEU 80 Ca 0.00 -2.65 -0.31 0.00 0.02 0.00 0.00 54.13 51.19 2kkh s LEU 80 Cb 0.00 -1.88 -0.11 0.00 0.02 0.00 0.00 46.19 44.21 2kkh s LEU 80 CO 0.00 -0.43 1.61 -1.83 0.02 0.00 0.00 176.35 175.72 2kkh s GLU 81 N 0.23 4.14 -0.03 1.70 -1.05 -1.26 -1.70 118.70 120.74 2kkh s GLU 81 Ca 0.15 2.54 -0.11 0.00 -0.15 0.00 0.00 54.97 57.41 2kkh s GLU 81 Cb -0.20 -3.05 0.02 0.00 -0.44 0.00 0.00 34.13 30.45 2kkh s GLU 81 CO -0.04 -0.64 0.24 0.00 0.95 0.00 0.00 175.26 175.77 2kkh s ALA 82 N 0.33 -0.59 -0.08 -0.84 0.00 -1.26 -3.07 121.76 116.26 2kkh s ALA 82 Ca 0.66 0.28 -0.07 0.00 0.00 0.00 0.00 51.96 52.83 2kkh s ALA 82 Cb -0.47 -0.05 0.02 0.00 0.00 0.00 0.00 23.12 22.62 2kkh s ALA 82 CO 0.43 -0.20 0.20 0.54 0.00 0.00 0.00 175.76 176.73 2kkh s ASN 83 N -0.95 -0.21 0.43 0.00 2.20 -0.52 -4.83 114.94 111.06 2kkh s ASN 83 Ca -0.10 0.41 -0.25 0.00 -0.94 0.00 0.00 52.86 51.99 2kkh s ASN 83 Cb -0.05 0.41 -0.08 0.00 -2.00 0.00 0.00 41.25 39.52 2kkh s ASN 83 CO 0.02 -0.08 1.22 -0.69 -2.94 0.00 0.00 177.10 174.63 2kkh s VAL 84 N 0.24 2.92 0.14 3.54 1.01 -1.26 -0.21 120.40 126.78 2kkh s VAL 84 Ca -0.01 0.76 -0.33 0.00 0.00 0.00 0.00 61.98 62.40 2kkh s VAL 84 Cb -0.02 -3.42 -0.17 0.00 0.00 0.00 0.00 36.38 32.77 2kkh s VAL 84 CO -0.01 0.06 0.99 -1.14 0.00 0.00 0.00 175.10 175.00 2kkh n ARG 85 N -0.13 0.64 -2.49 2.72 0.63 -0.41 -4.84 116.66 112.79 2kkh n ARG 85 Ca 0.05 0.23 -0.33 0.00 -0.92 0.00 0.00 57.85 56.88 2kkh n ARG 85 Cb 0.46 -1.60 -0.04 0.00 0.45 0.00 0.00 32.46 31.73 2kkh n ARG 85 CO 0.00 0.00 0.00 0.14 -2.51 0.00 0.00 177.63 175.26 2kkh s VAL 86 N -0.37 4.20 0.33 5.15 -7.23 -1.26 -4.99 120.40 116.22 2kkh s VAL 86 Ca 0.74 1.21 -0.29 0.00 -1.81 0.00 0.00 61.98 61.83 2kkh s VAL 86 Cb -0.96 -3.57 -0.11 0.00 0.56 0.00 0.00 36.38 32.31 2kkh s VAL 86 CO 0.55 -0.45 1.44 0.21 -0.31 0.00 0.00 175.10 176.54 2kkh s ASN 87 N -2.53 6.52 0.00 4.85 2.47 -1.26 -4.83 114.94 120.16 2kkh s ASN 87 Ca 0.62 2.87 0.00 0.00 0.42 0.00 0.00 52.86 56.77 2kkh s ASN 87 Cb -0.12 -2.65 0.00 0.00 -1.45 0.00 0.00 41.25 37.03 2kkh s ASN 87 CO 0.25 -0.76 1.21 0.61 -3.72 0.00 0.00 177.10 174.69 2kkh n GLY 88 N 1.10 1.74 1.62 1.21 0.00 -1.26 -4.88 105.19 104.72 2kkh n GLY 88 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.05 2kkh n GLY 88 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 2kkh n GLU 89 N 1.47 -4.21 0.00 1.61 2.13 -1.26 -5.09 120.64 115.30 2kkh n GLU 89 Ca 0.00 3.21 0.00 0.00 0.66 0.00 0.00 57.16 61.03 2kkh n GLU 89 Cb 0.33 -3.88 0.00 0.00 0.27 0.00 0.00 31.44 28.16 2kkh n GLU 89 CO 0.00 0.00 0.00 2.41 -0.41 0.00 0.00 177.13 179.13 2kkh n THR 90 N -1.93 0.00 -3.45 6.31 -1.04 -1.26 -5.15 114.28 107.75 2kkh n THR 90 Ca 0.00 0.00 0.01 0.00 -2.04 0.00 0.00 64.05 62.02 2kkh n THR 90 Cb 0.28 0.00 -0.00 0.00 -1.82 0.00 0.00 70.33 68.79 2kkh n THR 90 CO 0.00 0.00 0.00 -1.20 -0.64 0.00 0.00 175.07 173.23 2kkh n SER 91 N 0.00 -4.60 -2.12 8.00 7.64 -1.26 -4.99 113.62 116.28 2kkh n SER 91 Ca 0.00 0.10 0.00 0.00 1.01 0.00 0.00 58.87 59.98 2kkh n SER 91 Cb 0.00 -0.31 0.00 0.00 -1.01 0.00 0.00 64.21 62.89 2kkh n SER 91 CO 0.00 0.00 0.00 0.49 -3.01 0.00 0.00 175.04 172.52 2kkh n PHE 92 N -1.64 -3.93 -2.03 1.43 3.72 -1.26 -4.89 117.46 108.86 2kkh n PHE 92 Ca 0.00 2.36 -0.35 0.00 -0.05 0.00 0.00 57.45 59.41 2kkh n PHE 92 Cb 0.04 -3.12 0.03 0.00 -0.94 0.00 0.00 39.48 35.49 2kkh n PHE 92 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 176.76 176.86 2kkh s LYS 93 N -0.44 3.05 0.35 -1.08 1.02 -1.26 -4.82 119.74 116.56 2kkh s LYS 93 Ca 0.00 1.62 0.00 0.00 0.02 0.00 0.00 55.97 57.61 2kkh s LYS 93 Cb 0.00 -1.96 0.00 0.00 -0.52 0.00 0.00 37.83 35.35 2kkh s LYS 93 CO 0.00 -1.10 0.00 0.27 -0.92 0.00 0.00 175.35 173.60 2kkh n ASN 94 N -1.73 -0.82 -3.88 2.83 0.23 -1.26 -4.89 115.26 105.74 2kkh n ASN 94 Ca 0.12 0.00 -0.10 0.00 -0.53 0.00 0.00 54.58 54.06 2kkh n ASN 94 Cb 0.51 0.00 -0.09 0.00 -2.08 0.00 0.00 39.78 38.11 2kkh n ASN 94 CO 0.00 0.00 0.00 -1.59 -0.93 0.00 0.00 177.26 174.74 2kkh s LYS 95 N 0.00 0.57 0.00 -3.83 -2.85 -1.26 -5.12 119.74 107.25 2kkh s LYS 95 Ca 0.00 -0.56 0.00 0.00 -1.00 0.00 0.00 55.97 54.41 2kkh s LYS 95 Cb 0.00 0.23 0.00 0.00 -2.06 0.00 0.00 37.83 36.00 2kkh s LYS 95 CO 0.00 -0.15 0.00 1.87 0.10 0.00 0.00 175.35 177.17