#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 3.36 -0.03 0.00 2.96 -1.26 -4.95 118.68 118.76 2kkh s LEU 3 Ca 0.00 -0.17 0.05 0.00 -0.22 0.00 0.00 54.13 53.79 2kkh s LEU 3 Cb 0.00 -1.86 0.08 0.00 0.50 0.00 0.00 46.19 44.91 2kkh s LEU 3 CO 0.00 0.06 1.03 0.00 -1.32 0.00 0.00 176.35 176.12 2kkh n GLN 4 N 4.26 2.47 0.00 1.98 6.02 -1.26 -4.90 117.38 125.96 2kkh n GLN 4 Ca -0.17 -1.76 0.00 0.00 -0.01 0.00 0.00 57.00 55.07 2kkh n GLN 4 Cb 0.52 -1.12 0.00 0.00 1.02 0.00 0.00 30.24 30.66 2kkh n GLN 4 CO 0.00 0.00 0.00 -1.71 -1.01 0.00 0.00 177.06 174.34 2kkh n ASN 5 N -0.73 0.00 0.00 1.08 2.85 -1.26 -4.66 115.26 112.54 2kkh n ASN 5 Ca 0.04 0.17 0.00 0.00 -0.11 0.00 0.00 54.58 54.68 2kkh n ASN 5 Cb 0.36 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.38 2kkh n ASN 5 CO 0.00 0.00 0.00 0.29 -2.11 0.00 0.00 177.26 175.44 2kkh n LYS 6 N -0.30 -1.88 0.03 1.20 4.76 -1.26 -4.74 118.16 115.96 2kkh n LYS 6 Ca 0.00 0.35 -0.05 0.00 -2.87 0.00 0.00 58.31 55.74 2kkh n LYS 6 Cb 0.00 -4.34 0.15 0.00 -1.84 0.00 0.00 35.03 29.00 2kkh n LYS 6 CO 0.00 0.00 0.00 0.93 -1.37 0.00 0.00 177.40 176.96 2kkh h GLU 7 N 0.00 0.45 -0.35 1.97 5.08 -1.96 -2.85 114.58 116.90 2kkh h GLU 7 Ca 0.00 -0.22 -0.03 0.00 -1.00 0.00 0.00 59.36 58.11 2kkh h GLU 7 Cb 0.71 -0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.94 2kkh h GLU 7 CO 0.00 0.77 0.08 1.49 -1.00 0.00 0.00 179.01 180.35 2kkh h GLU 8 N 0.37 0.52 -0.53 2.33 4.81 -2.00 -2.58 114.58 117.50 2kkh h GLU 8 Ca 0.04 -0.08 0.02 0.00 -0.13 0.00 0.00 59.36 59.20 2kkh h GLU 8 Cb 0.85 -0.09 -0.03 0.00 0.63 0.00 0.00 28.75 30.11 2kkh h GLU 8 CO 0.07 0.48 0.33 1.49 -0.73 0.00 0.00 179.01 180.65 2kkh h GLU 9 N 0.51 0.64 -1.95 1.92 4.81 -1.89 -2.54 114.58 116.08 2kkh h GLU 9 Ca 0.12 -0.04 -0.40 0.00 -0.13 0.00 0.00 59.36 58.91 2kkh h GLU 9 Cb 0.21 -0.14 -0.14 0.00 0.63 0.00 0.00 28.75 29.30 2kkh h GLU 9 CO -0.00 0.42 0.21 0.36 -0.73 0.00 0.00 179.01 179.27 2kkh n LYS 10 N -4.77 2.21 0.13 1.92 2.85 -0.97 -4.54 118.16 115.00 2kkh n LYS 10 Ca 0.04 -1.90 0.04 0.00 -1.05 0.00 0.00 58.31 55.43 2kkh n LYS 10 Cb 0.06 -2.03 0.44 0.00 -0.65 0.00 0.00 35.03 32.85 2kkh n LYS 10 CO 0.00 0.00 0.00 1.57 -0.05 0.00 0.00 177.40 178.92 2kkh h LYS 11 N 2.79 0.23 -4.34 -1.58 2.10 -1.53 -3.49 116.57 110.75 2kkh h LYS 11 Ca 0.33 -0.04 0.00 0.00 -2.00 0.00 0.00 60.65 58.94 2kkh h LYS 11 Cb 0.93 -0.04 0.00 0.00 -0.90 0.00 0.00 32.23 32.22 2kkh h LYS 11 CO 0.70 0.31 -0.93 1.17 -2.00 0.00 0.00 179.45 178.69 2kkh n LYS 12 N -4.34 -5.35 -2.33 0.07 4.81 -1.26 -4.99 118.16 104.75 2kkh n LYS 12 Ca -0.01 3.80 -0.25 0.00 -0.87 0.00 0.00 58.31 60.98 2kkh n LYS 12 Cb 0.21 -4.16 0.08 0.00 0.02 0.00 0.00 35.03 31.18 2kkh n LYS 12 CO 0.00 0.00 0.00 0.14 1.17 0.00 0.00 177.40 178.71 2kkh s VAL 13 N -0.92 2.31 -0.59 3.15 -7.23 -1.26 -4.67 120.40 111.19 2kkh s VAL 13 Ca 0.00 -0.39 -0.11 0.00 -1.81 0.00 0.00 61.98 59.68 2kkh s VAL 13 Cb 0.00 -2.92 0.01 0.00 0.56 0.00 0.00 36.38 34.03 2kkh s VAL 13 CO 0.00 0.00 0.65 1.17 -0.31 0.00 0.00 175.10 176.61 2kkh n LYS 14 N -2.86 -1.86 -3.85 4.82 4.81 -1.26 -5.04 118.16 112.92 2kkh n LYS 14 Ca 0.10 1.71 -0.09 0.00 -0.87 0.00 0.00 58.31 59.15 2kkh n LYS 14 Cb 0.60 -5.11 -0.07 0.00 0.02 0.00 0.00 35.03 30.48 2kkh n LYS 14 CO 0.00 0.00 0.00 0.21 1.17 0.00 0.00 177.40 178.78 2kkh s LYS 15 N -2.94 1.01 1.56 1.64 2.20 -1.26 -5.13 119.74 116.81 2kkh s LYS 15 Ca 0.14 -0.99 0.00 0.00 -0.36 0.00 0.00 55.97 54.76 2kkh s LYS 15 Cb -0.03 0.38 0.00 0.00 -1.51 0.00 0.00 37.83 36.67 2kkh s LYS 15 CO 0.78 -0.36 0.00 1.28 -0.36 0.00 0.00 175.35 176.70 2kkh n LEU 16 N -0.15 0.00 -4.36 5.43 4.77 -1.26 -4.66 117.00 116.76 2kkh n LEU 16 Ca -0.12 0.34 -0.36 0.00 -0.03 0.00 0.00 56.01 55.84 2kkh n LEU 16 Cb 0.63 -0.97 -0.13 0.00 -2.33 0.00 0.00 43.42 40.62 2kkh n LEU 16 CO 0.22 -1.74 -0.31 -1.58 -1.33 0.00 0.00 177.39 172.64 2kkh s GLN 17 N -0.50 3.34 -0.56 3.23 0.74 -0.81 -4.97 119.66 120.14 2kkh s GLN 17 Ca 0.00 -0.67 -0.17 0.00 0.05 0.00 0.00 55.36 54.57 2kkh s GLN 17 Cb 0.00 -3.24 0.12 0.00 1.10 0.00 0.00 33.01 31.00 2kkh s GLN 17 CO 0.00 -0.29 0.57 -1.59 -0.55 0.00 0.00 175.29 173.43 2kkh s LYS 18 N 1.52 3.01 0.23 1.67 0.00 -1.26 -3.31 119.74 121.60 2kkh s LYS 18 Ca 0.05 -1.59 -0.07 0.00 0.00 0.00 0.00 55.97 54.35 2kkh s LYS 18 Cb -0.16 -4.29 -0.06 0.00 0.00 0.00 0.00 37.83 33.32 2kkh s LYS 18 CO 0.01 -1.40 0.51 -1.12 0.00 0.00 0.00 175.35 173.35 2kkh s SER 19 N 3.61 6.55 -0.16 0.03 0.01 -1.23 -4.97 113.70 117.53 2kkh s SER 19 Ca 0.06 0.79 -0.06 0.00 1.31 0.00 0.00 55.95 58.05 2kkh s SER 19 Cb -0.28 -2.17 -0.04 0.00 0.21 0.00 0.00 66.02 63.74 2kkh s SER 19 CO 0.04 -0.08 0.05 -0.31 0.41 0.00 0.00 173.24 173.36 2kkh s TYR 20 N -1.85 3.26 -0.11 2.43 2.02 -1.26 -3.80 117.35 118.04 2kkh s TYR 20 Ca 0.45 0.12 0.04 0.00 -0.37 0.00 0.00 57.07 57.30 2kkh s TYR 20 Cb -0.11 -2.01 -0.00 0.00 -0.40 0.00 0.00 41.96 39.43 2kkh s TYR 20 CO 0.24 0.25 -0.23 -0.06 -1.57 0.00 0.00 175.55 174.18 2kkh s PHE 21 N 0.03 2.59 -0.35 2.71 0.40 -0.98 -2.13 117.98 120.25 2kkh s PHE 21 Ca 0.05 -1.04 -0.14 0.00 -0.60 0.00 0.00 56.93 55.21 2kkh s PHE 21 Cb -0.12 -1.73 -0.01 0.00 0.51 0.00 0.00 43.02 41.67 2kkh s PHE 21 CO 0.01 -0.42 0.27 -0.51 0.70 0.00 0.00 175.22 175.28 2kkh s ASP 22 N 0.38 6.09 -0.40 1.36 1.01 0.11 -2.56 116.67 122.66 2kkh s ASP 22 Ca -0.17 -0.48 -0.15 0.00 0.71 0.00 0.00 52.55 52.46 2kkh s ASP 22 Cb -0.18 -2.15 0.01 0.00 1.01 0.00 0.00 42.92 41.61 2kkh s ASP 22 CO 0.08 -0.30 0.29 -0.69 0.21 0.00 0.00 175.17 174.76 2kkh s VAL 23 N 1.77 5.25 -1.54 -1.27 1.01 -1.26 -2.07 120.40 122.28 2kkh s VAL 23 Ca 0.07 -0.58 0.24 0.00 0.00 0.00 0.00 61.98 61.71 2kkh s VAL 23 Cb -0.18 -3.88 0.04 0.00 0.00 0.00 0.00 36.38 32.36 2kkh s VAL 23 CO 0.11 -0.25 1.27 0.18 0.00 0.00 0.00 175.10 176.41 2kkh n LEU 24 N 5.15 1.21 -1.60 3.92 4.77 -0.90 -4.03 117.00 125.52 2kkh n LEU 24 Ca -0.11 -0.40 -0.10 0.00 -0.03 0.00 0.00 56.01 55.37 2kkh n LEU 24 Cb 0.47 -0.09 0.21 0.00 -2.33 0.00 0.00 43.42 41.69 2kkh n LEU 24 CO 0.40 0.24 0.93 0.61 -1.33 0.00 0.00 177.39 178.25 2kkh n GLY 25 N 1.43 4.54 3.72 -0.72 0.00 -1.07 -4.98 105.19 108.10 2kkh n GLY 25 Ca 0.08 -1.14 -0.40 0.00 0.00 0.00 0.00 46.02 44.56 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 -3.20 4.97 -0.12 -0.61 2.07 -1.26 -4.83 121.20 118.23 2kkh s ILE 26 Ca 0.50 1.58 0.01 0.00 -1.41 0.00 0.00 60.65 61.34 2kkh s ILE 26 Cb 0.43 -4.10 -0.01 0.00 0.13 0.00 0.00 42.46 38.91 2kkh s ILE 26 CO 0.06 0.25 -0.17 0.00 -1.91 0.00 0.00 174.94 173.17 2kkh n THR 29 N -0.17 0.00 0.30 0.00 -2.24 -1.26 -4.25 114.28 106.66 2kkh n THR 29 Ca 0.00 -0.08 0.16 0.00 -2.27 0.00 0.00 64.05 61.86 2kkh n THR 29 Cb 0.00 1.02 0.72 0.00 -2.10 0.00 0.00 70.33 69.97 2kkh n THR 29 CO 0.00 0.00 0.00 -1.28 -0.57 0.00 0.00 175.07 173.22 2kkh h SER 30 N 0.16 0.00 0.14 3.42 0.87 -2.04 -0.74 113.55 115.36 2kkh h SER 30 Ca 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 2kkh h SER 30 Cb 0.46 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.42 2kkh h SER 30 CO 0.00 0.00 -0.07 -0.62 -0.53 0.00 0.00 176.83 175.61 2kkh n GLU 31 N -2.66 1.11 0.11 2.24 4.71 -1.25 -4.15 120.64 120.77 2kkh n GLU 31 Ca -0.00 -0.49 -0.14 0.00 -0.01 0.00 0.00 57.16 56.52 2kkh n GLU 31 Cb 0.18 -1.49 -0.07 0.00 -1.01 0.00 0.00 31.44 29.05 2kkh n GLU 31 CO 0.00 0.00 0.00 0.28 0.09 0.00 0.00 177.13 177.50 2kkh h VAL 32 N 1.19 0.22 -0.26 2.62 2.07 -1.40 -1.65 116.25 119.03 2kkh h VAL 32 Ca 0.00 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.54 2kkh h VAL 32 Cb 0.36 0.22 -0.01 0.00 -1.52 0.00 0.00 31.29 30.34 2kkh h VAL 32 CO 0.00 0.00 0.17 1.55 0.02 0.00 0.00 177.57 179.31 2kkh h PRO 33 N -0.61 0.24 -0.48 1.57 0.13 -1.80 -2.21 132.00 128.85 2kkh h PRO 33 Ca 0.03 -0.01 -0.04 0.00 -0.87 0.00 0.00 66.00 65.10 2kkh h PRO 33 Cb 0.64 -0.05 -0.02 0.00 0.13 0.00 0.00 31.00 31.69 2kkh h PRO 33 CO -0.23 0.16 0.13 0.82 -0.23 0.00 0.00 178.00 178.66 2kkh h ILE 34 N 0.25 1.23 -0.51 -3.56 1.08 -1.57 -1.66 117.51 112.77 2kkh h ILE 34 Ca 0.11 -0.79 -0.03 0.00 -0.39 0.00 0.00 64.86 63.75 2kkh h ILE 34 Cb 0.12 0.84 -0.02 0.00 -3.07 0.00 0.00 36.82 34.69 2kkh h ILE 34 CO -0.02 0.29 0.20 0.40 -0.69 0.00 0.00 178.15 178.32 2kkh h ILE 35 N 0.64 1.22 -0.25 -0.67 2.04 -0.72 -2.44 117.51 117.33 2kkh h ILE 35 Ca 0.15 -0.68 -0.02 0.00 1.00 0.00 0.00 64.86 65.31 2kkh h ILE 35 Cb 0.30 0.71 -0.01 0.00 -0.74 0.00 0.00 36.82 37.07 2kkh h ILE 35 CO -0.00 0.25 0.04 -0.33 0.00 0.00 0.00 178.15 178.12 2kkh h GLU 36 N 0.68 0.35 -0.93 2.37 5.08 -1.31 -2.19 114.58 118.64 2kkh h GLU 36 Ca 0.17 -0.05 -0.01 0.00 -1.00 0.00 0.00 59.36 58.47 2kkh h GLU 36 Cb 0.21 -0.06 -0.04 0.00 0.50 0.00 0.00 28.75 29.35 2kkh h GLU 36 CO -0.01 0.35 0.54 -0.97 -1.00 0.00 0.00 179.01 177.91 2kkh h ASN 37 N 0.35 1.13 -0.36 1.42 -1.24 -0.81 -0.96 115.58 115.11 2kkh h ASN 37 Ca 0.08 -0.08 -0.02 0.00 0.71 0.00 0.00 56.30 57.00 2kkh h ASN 37 Cb 0.17 -0.29 -0.02 0.00 0.73 0.00 0.00 38.32 38.92 2kkh h ASN 37 CO -0.00 0.88 0.16 0.40 -1.29 0.00 0.00 177.43 177.58 2kkh h ILE 38 N 1.28 1.18 -0.60 2.57 1.08 -1.25 -2.53 117.51 119.24 2kkh h ILE 38 Ca 0.33 -0.53 -0.04 0.00 -0.39 0.00 0.00 64.86 64.23 2kkh h ILE 38 Cb -0.02 0.86 -0.03 0.00 -3.07 0.00 0.00 36.82 34.56 2kkh h ILE 38 CO -0.06 0.19 0.19 -0.07 -0.69 0.00 0.00 178.15 177.72 2kkh h LEU 39 N 0.44 0.84 -0.91 1.44 4.07 -1.36 -2.50 115.31 117.32 2kkh h LEU 39 Ca 0.12 -0.13 0.05 0.00 0.08 0.00 0.00 57.88 58.00 2kkh h LEU 39 Cb 0.15 -0.22 -0.06 0.00 1.08 0.00 0.00 40.66 41.62 2kkh h LEU 39 CO -0.01 0.78 0.58 0.50 -1.08 0.00 0.00 178.44 179.21 2kkh h LYS 40 N 0.88 1.05 -0.24 1.13 1.63 -0.79 -0.91 116.57 119.31 2kkh h LYS 40 Ca 0.20 -0.06 -0.05 0.00 -0.85 0.00 0.00 60.65 59.89 2kkh h LYS 40 Cb 0.24 -0.24 -0.01 0.00 -0.60 0.00 0.00 32.23 31.62 2kkh h LYS 40 CO -0.01 0.69 -0.06 0.66 -3.45 0.00 0.00 179.45 177.28 2kkh h SER 41 N 1.08 0.36 -3.97 4.20 4.64 -1.05 -3.43 113.55 115.38 2kkh h SER 41 Ca 0.39 -0.07 -0.48 0.00 -0.47 0.00 0.00 61.79 61.16 2kkh h SER 41 Cb 0.12 -0.09 0.02 0.00 -0.31 0.00 0.00 62.40 62.14 2kkh h SER 41 CO -0.16 0.47 0.41 -0.76 -0.87 0.00 0.00 176.83 175.93 2kkh s LEU 42 N -8.92 4.11 0.09 5.97 1.43 -0.35 -5.05 118.68 115.97 2kkh s LEU 42 Ca -0.07 2.04 0.02 0.00 -1.03 0.00 0.00 54.13 55.09 2kkh s LEU 42 Cb 0.15 -4.21 -0.04 0.00 0.03 0.00 0.00 46.19 42.12 2kkh s LEU 42 CO 0.75 -0.53 0.19 -0.62 0.23 0.00 0.00 176.35 176.36 2kkh s ASP 43 N -1.58 6.10 0.00 2.29 2.15 -1.26 -4.39 116.67 119.98 2kkh s ASP 43 Ca 0.59 0.16 0.00 0.00 0.43 0.00 0.00 52.55 53.72 2kkh s ASP 43 Cb -0.22 -1.80 0.00 0.00 -0.30 0.00 0.00 42.92 40.60 2kkh s ASP 43 CO 0.27 0.14 0.00 0.61 -0.17 0.00 0.00 175.17 176.02 2kkh n GLY 44 N 0.12 3.27 3.73 2.66 0.00 -1.26 -4.47 105.19 109.24 2kkh n GLY 44 Ca -0.06 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.54 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 -2.94 3.06 -0.23 1.61 -7.23 -1.26 -3.38 120.40 110.03 2kkh s VAL 45 Ca 0.00 0.84 -0.16 0.00 -1.81 0.00 0.00 61.98 60.85 2kkh s VAL 45 Cb 0.00 -3.54 -0.09 0.00 0.56 0.00 0.00 36.38 33.31 2kkh s VAL 45 CO 0.00 0.11 -0.35 0.29 -0.31 0.00 0.00 175.10 174.84 2kkh n LYS 46 N 2.94 0.56 -3.77 4.82 4.76 0.02 -4.99 118.16 122.50 2kkh n LYS 46 Ca 0.08 0.24 -0.10 0.00 -2.87 0.00 0.00 58.31 55.66 2kkh n LYS 46 Cb 0.42 -1.46 -0.06 0.00 -1.84 0.00 0.00 35.03 32.09 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 -2.71 1.08 0.15 1.97 -1.05 -1.21 -5.03 118.70 111.89 2kkh s GLU 47 Ca -0.33 -0.88 -0.22 0.00 -0.15 0.00 0.00 54.97 53.39 2kkh s GLU 47 Cb 0.09 0.43 0.06 0.00 -0.44 0.00 0.00 34.13 34.27 2kkh s GLU 47 CO 0.46 -0.41 0.56 1.52 0.95 0.00 0.00 175.26 178.34 2kkh s TYR 48 N -3.86 -0.47 -0.05 4.83 -0.85 -1.26 -0.35 117.35 115.33 2kkh s TYR 48 Ca 0.07 0.26 -0.03 0.00 -0.52 0.00 0.00 57.07 56.85 2kkh s TYR 48 Cb 0.02 0.49 0.03 0.00 0.38 0.00 0.00 41.96 42.89 2kkh s TYR 48 CO -0.08 -0.81 0.13 0.45 -1.52 0.00 0.00 175.55 173.71 2kkh s SER 49 N -2.72 -0.10 -0.36 -0.18 0.15 -0.26 -5.01 113.70 105.22 2kkh s SER 49 Ca 0.01 0.26 -0.13 0.00 0.70 0.00 0.00 55.95 56.79 2kkh s SER 49 Cb -0.00 0.19 -0.01 0.00 -1.71 0.00 0.00 66.02 64.49 2kkh s SER 49 CO -0.12 -0.10 0.25 -0.69 1.20 0.00 0.00 173.24 173.78 2kkh s VAL 50 N 0.73 5.24 -0.45 4.45 1.01 -1.26 -2.63 120.40 127.49 2kkh s VAL 50 Ca -0.06 -0.36 -0.08 0.00 0.00 0.00 0.00 61.98 61.49 2kkh s VAL 50 Cb -0.07 -3.76 0.12 0.00 0.00 0.00 0.00 36.38 32.66 2kkh s VAL 50 CO -0.03 -0.10 0.30 -0.63 0.00 0.00 0.00 175.10 174.64 2kkh s ILE 51 N 1.70 3.96 0.09 2.22 1.01 -1.06 -4.93 121.20 124.19 2kkh s ILE 51 Ca 0.06 -1.84 -0.13 0.00 0.00 0.00 0.00 60.65 58.73 2kkh s ILE 51 Cb -0.18 -3.63 -0.20 0.00 0.01 0.00 0.00 42.46 38.46 2kkh s ILE 51 CO 0.10 -0.74 1.24 0.58 0.00 0.00 0.00 174.94 176.11 2kkh h VAL 52 N 6.19 1.28 -0.75 2.92 2.07 -1.95 -1.00 116.25 125.01 2kkh h VAL 52 Ca -0.19 -2.16 0.14 0.00 0.82 0.00 0.00 66.70 65.31 2kkh h VAL 52 Cb 1.07 2.24 -0.05 0.00 -1.52 0.00 0.00 31.29 33.03 2kkh h VAL 52 CO 0.81 0.67 0.50 -0.65 0.02 0.00 0.00 177.57 178.93 2kkh h PRO 53 N 0.44 0.44 -0.12 1.57 0.11 -1.96 -0.86 132.00 131.63 2kkh h PRO 53 Ca -0.10 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.98 2kkh h PRO 53 Cb 1.60 -0.10 0.00 0.00 0.11 0.00 0.00 31.00 32.61 2kkh h PRO 53 CO 0.19 0.29 0.00 0.45 -0.21 0.00 0.00 178.00 178.72 2kkh n SER 54 N -4.49 2.42 -3.84 -2.05 2.88 -1.23 -4.98 113.62 102.34 2kkh n SER 54 Ca 0.14 -1.69 -0.30 0.00 -1.33 0.00 0.00 58.87 55.69 2kkh n SER 54 Cb 0.50 -0.07 -0.01 0.00 -0.75 0.00 0.00 64.21 63.88 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 0.80 -3.60 -4.82 -1.46 1.74 -0.33 -4.94 116.66 104.06 2kkh n ARG 55 Ca 0.10 0.44 -0.27 0.00 -0.77 0.00 0.00 57.85 57.35 2kkh n ARG 55 Cb 0.38 -5.19 -0.16 0.00 -1.02 0.00 0.00 32.46 26.47 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 -3.13 1.45 -0.16 0.55 2.01 -0.60 -4.54 115.64 111.22 2kkh s THR 56 Ca 0.60 -0.69 -0.04 0.00 0.31 0.00 0.00 61.69 61.87 2kkh s THR 56 Cb -0.32 -1.27 -0.03 0.00 0.01 0.00 0.00 72.50 70.89 2kkh s THR 56 CO 0.74 0.42 -0.02 -0.69 -0.69 0.00 0.00 174.62 174.38 2kkh s VAL 57 N 0.36 3.97 -0.08 3.82 1.01 -1.06 -2.57 120.40 125.85 2kkh s VAL 57 Ca -0.12 -0.33 0.05 0.00 0.00 0.00 0.00 61.98 61.58 2kkh s VAL 57 Cb -0.15 -2.75 -0.00 0.00 0.00 0.00 0.00 36.38 33.48 2kkh s VAL 57 CO 0.04 0.48 -0.23 -0.51 0.00 0.00 0.00 175.10 174.88 2kkh s ILE 58 N 0.46 1.97 -0.05 2.22 2.07 -1.08 -2.31 121.20 124.49 2kkh s ILE 58 Ca -0.03 -0.99 -0.03 0.00 -1.41 0.00 0.00 60.65 58.19 2kkh s ILE 58 Cb -0.14 -1.70 0.03 0.00 0.13 0.00 0.00 42.46 40.78 2kkh s ILE 58 CO 0.03 0.54 0.11 0.54 -1.91 0.00 0.00 174.94 174.25 2kkh s VAL 59 N 0.16 -0.03 -0.22 4.00 0.11 -1.25 -1.11 120.40 122.06 2kkh s VAL 59 Ca -0.12 0.11 -0.08 0.00 -2.93 0.00 0.00 61.98 58.95 2kkh s VAL 59 Cb -0.16 -0.18 -0.04 0.00 -1.53 0.00 0.00 36.38 34.47 2kkh s VAL 59 CO 0.06 0.04 0.09 -0.69 -3.33 0.00 0.00 175.10 171.28 2kkh s VAL 60 N 0.69 4.72 0.08 2.04 1.01 0.53 -3.53 120.40 125.92 2kkh s VAL 60 Ca -0.05 -0.04 -0.20 0.00 0.00 0.00 0.00 61.98 61.69 2kkh s VAL 60 Cb -0.07 -3.18 0.04 0.00 0.00 0.00 0.00 36.38 33.18 2kkh s VAL 60 CO -0.03 0.38 0.47 -1.38 0.00 0.00 0.00 175.10 174.53 2kkh s HIS 61 N 1.08 -0.34 -0.25 5.22 -3.43 -1.21 -0.80 115.29 115.57 2kkh s HIS 61 Ca 0.05 0.24 -0.28 0.00 -0.80 0.00 0.00 55.06 54.27 2kkh s HIS 61 Cb -0.14 0.31 0.01 0.00 -1.43 0.00 0.00 32.58 31.33 2kkh s HIS 61 CO 0.04 -0.66 1.02 0.34 -2.00 0.00 0.00 174.74 173.48 2kkh s ASP 62 N -2.26 7.03 0.53 7.38 -1.08 -1.22 -1.93 116.67 125.12 2kkh s ASP 62 Ca -0.03 1.27 0.21 0.00 -0.52 0.00 0.00 52.55 53.49 2kkh s ASP 62 Cb -0.00 -2.53 1.34 0.00 -1.46 0.00 0.00 42.92 40.27 2kkh s ASP 62 CO -0.05 -0.69 2.06 0.77 0.52 0.00 0.00 175.17 177.78 2kkh h SER 63 N 7.60 0.00 0.20 -0.34 4.64 -1.85 0.15 113.55 123.95 2kkh h SER 63 Ca -0.20 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.11 2kkh h SER 63 Cb 1.06 -0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.16 2kkh h SER 63 CO 0.98 0.00 -0.10 0.25 -0.87 0.00 0.00 176.83 177.09 2kkh h LEU 64 N 0.00 -0.23 -0.37 5.97 5.85 -2.01 -3.28 115.31 121.24 2kkh h LEU 64 Ca 0.14 -0.25 -0.06 0.00 0.84 0.00 0.00 57.88 58.55 2kkh h LEU 64 Cb 0.57 0.06 -0.01 0.00 0.37 0.00 0.00 40.66 41.65 2kkh h LEU 64 CO -0.00 0.16 0.01 -0.07 -0.34 0.00 0.00 178.44 178.19 2kkh h LEU 65 N -0.66 0.64 -7.37 2.25 3.38 -1.79 -3.44 115.31 108.32 2kkh h LEU 65 Ca -0.03 -0.30 -0.16 0.00 0.09 0.00 0.00 57.88 57.48 2kkh h LEU 65 Cb 0.47 -0.17 -0.27 0.00 0.09 0.00 0.00 40.66 40.78 2kkh h LEU 65 CO 0.05 0.79 -0.39 -0.51 0.09 0.00 0.00 178.44 178.46 2kkh s ILE 66 N -5.02 -0.02 0.40 1.22 2.07 0.49 -4.92 121.20 115.42 2kkh s ILE 66 Ca -0.13 0.06 0.00 0.00 -1.41 0.00 0.00 60.65 59.17 2kkh s ILE 66 Cb 0.10 -0.44 -0.02 0.00 0.13 0.00 0.00 42.46 42.23 2kkh s ILE 66 CO 0.78 0.02 0.61 -0.94 -1.91 0.00 0.00 174.94 173.51 2kkh s SER 67 N 0.68 6.08 0.43 4.50 1.04 -1.24 -3.45 113.70 121.75 2kkh s SER 67 Ca -0.04 0.38 0.15 0.00 0.48 0.00 0.00 55.95 56.92 2kkh s SER 67 Cb -0.06 -1.80 1.05 0.00 0.10 0.00 0.00 66.02 65.32 2kkh s SER 67 CO -0.04 -0.49 1.95 -0.65 0.98 0.00 0.00 173.24 174.99 2kkh h PRO 68 N 0.58 0.39 -0.81 4.02 0.11 -1.95 -1.88 132.00 132.45 2kkh h PRO 68 Ca -0.48 -0.02 0.06 0.00 0.11 0.00 0.00 66.00 65.67 2kkh h PRO 68 Cb 1.23 -0.09 -0.06 0.00 0.11 0.00 0.00 31.00 32.20 2kkh h PRO 68 CO 0.59 0.25 0.49 0.35 -0.21 0.00 0.00 178.00 179.48 2kkh h PHE 69 N 0.40 0.91 -0.63 0.65 3.57 -1.99 -0.51 116.94 119.34 2kkh h PHE 69 Ca 0.32 0.03 -0.01 0.00 3.53 0.00 0.00 57.97 61.83 2kkh h PHE 69 Cb 0.70 -0.29 -0.03 0.00 2.79 0.00 0.00 35.95 39.12 2kkh h PHE 69 CO -0.00 0.45 0.34 0.37 -2.23 0.00 0.00 178.31 177.24 2kkh h GLN 70 N 0.89 0.88 -0.44 1.11 5.75 -1.73 0.22 115.11 121.79 2kkh h GLN 70 Ca 0.36 -0.10 -0.03 0.00 -0.15 0.00 0.00 58.65 58.72 2kkh h GLN 70 Cb 0.20 -0.17 -0.02 0.00 1.07 0.00 0.00 27.48 28.56 2kkh h GLN 70 CO -0.18 0.67 0.14 0.82 -2.65 0.00 0.00 178.83 177.63 2kkh h ILE 71 N 0.86 1.22 -0.52 2.39 2.04 -1.35 -1.02 117.51 121.13 2kkh h ILE 71 Ca 0.22 -0.72 -0.10 0.00 1.00 0.00 0.00 64.86 65.26 2kkh h ILE 71 Cb 0.05 0.87 -0.02 0.00 -0.74 0.00 0.00 36.82 36.97 2kkh h ILE 71 CO -0.04 0.26 -0.06 0.00 0.00 0.00 0.00 178.15 178.31 2kkh h ALA 72 N 0.99 0.90 -0.70 1.87 0.00 -0.83 -2.79 119.26 118.72 2kkh h ALA 72 Ca 0.14 -0.32 -0.05 0.00 0.00 0.00 0.00 54.91 54.68 2kkh h ALA 72 Cb 0.26 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 17.82 2kkh h ALA 72 CO -0.01 0.64 0.24 -0.22 0.00 0.00 0.00 179.25 179.90 2kkh h LYS 73 N 0.85 1.05 -0.52 0.00 3.64 -0.31 -1.82 116.57 119.47 2kkh h LYS 73 Ca 0.15 -0.20 0.02 0.00 -1.27 0.00 0.00 60.65 59.34 2kkh h LYS 73 Cb 0.59 -0.16 -0.03 0.00 -0.41 0.00 0.00 32.23 32.21 2kkh h LYS 73 CO 0.04 0.89 0.31 0.00 -2.27 0.00 0.00 179.45 178.41 2kkh h ALA 74 N 1.23 0.66 -0.67 5.00 0.00 -0.92 -1.41 119.26 123.15 2kkh h ALA 74 Ca 0.23 -0.01 -0.07 0.00 0.00 0.00 0.00 54.91 55.06 2kkh h ALA 74 Cb 0.26 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.87 2kkh h ALA 74 CO -0.01 0.02 0.15 -0.07 0.00 0.00 0.00 179.25 179.33 2kkh h LEU 75 N 0.62 1.01 -1.03 0.00 3.38 -1.29 -2.67 115.31 115.32 2kkh h LEU 75 Ca 0.21 -0.21 0.00 0.00 0.09 0.00 0.00 57.88 57.97 2kkh h LEU 75 Cb 0.02 -0.27 -0.05 0.00 0.09 0.00 0.00 40.66 40.46 2kkh h LEU 75 CO -0.09 0.98 0.59 0.78 0.09 0.00 0.00 178.44 180.78 2kkh h ASN 76 N 1.01 1.09 -0.83 -0.43 -0.26 -0.66 -0.95 115.58 114.55 2kkh h ASN 76 Ca 0.21 -0.05 -0.01 0.00 -0.56 0.00 0.00 56.30 55.89 2kkh h ASN 76 Cb 0.37 -0.27 -0.04 0.00 -1.06 0.00 0.00 38.32 37.32 2kkh h ASN 76 CO 0.00 0.82 0.47 -0.33 -1.06 0.00 0.00 177.43 177.33 2kkh h GLU 77 N 1.27 1.16 -0.02 0.81 5.08 -0.94 -0.23 114.58 121.70 2kkh h GLU 77 Ca 0.34 -0.12 0.00 0.00 -1.00 0.00 0.00 59.36 58.57 2kkh h GLU 77 Cb -0.10 -0.23 0.00 0.00 0.50 0.00 0.00 28.75 28.92 2kkh h GLU 77 CO -0.07 0.84 0.00 0.00 -1.00 0.00 0.00 179.01 178.78 2kkh n ALA 78 N -2.41 2.59 -3.39 3.43 0.00 -0.77 -4.89 120.51 115.06 2kkh n ALA 78 Ca 0.09 -0.16 -0.18 0.00 0.00 0.00 0.00 53.44 53.19 2kkh n ALA 78 Cb 0.09 -1.26 0.08 0.00 0.00 0.00 0.00 19.45 18.36 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 -0.65 -6.58 0.00 0.00 1.74 -0.10 -4.91 116.66 106.16 2kkh n ARG 79 Ca 0.14 0.79 0.11 0.00 -0.77 0.00 0.00 57.85 58.11 2kkh n ARG 79 Cb 0.09 -5.66 0.03 0.00 -1.02 0.00 0.00 32.46 25.90 2kkh n ARG 79 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39 2kkh n LEU 80 N -4.16 2.31 -3.08 0.55 7.99 -0.43 -4.98 117.00 115.19 2kkh n LEU 80 Ca -0.19 -0.84 -0.00 0.00 -0.01 0.00 0.00 56.01 54.96 2kkh n LEU 80 Cb 0.63 0.00 -0.00 0.00 -0.11 0.00 0.00 43.42 43.94 2kkh n LEU 80 CO 0.58 0.41 -0.32 1.21 -1.51 0.00 0.00 177.39 177.76 2kkh n GLU 81 N 0.43 -1.12 -3.92 3.23 2.13 -1.26 -2.59 120.64 117.54 2kkh n GLU 81 Ca 0.10 1.24 -0.09 0.00 0.66 0.00 0.00 57.16 59.08 2kkh n GLU 81 Cb 0.49 -1.46 -0.08 0.00 0.27 0.00 0.00 31.44 30.66 2kkh n GLU 81 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 2kkh s ALA 82 N -0.65 -0.06 0.23 4.31 0.00 -1.26 -2.13 121.76 122.19 2kkh s ALA 82 Ca -0.02 -0.68 -0.11 0.00 0.00 0.00 0.00 51.96 51.16 2kkh s ALA 82 Cb 0.00 0.37 -0.01 0.00 0.00 0.00 0.00 23.12 23.48 2kkh s ALA 82 CO 0.10 -0.42 0.42 0.54 0.00 0.00 0.00 175.76 176.40 2kkh s ASN 83 N -2.61 -0.06 -0.40 0.00 2.20 -0.88 -4.88 114.94 108.30 2kkh s ASN 83 Ca 0.02 -0.94 -0.20 0.00 -0.94 0.00 0.00 52.86 50.80 2kkh s ASN 83 Cb 0.03 0.54 0.01 0.00 -2.00 0.00 0.00 41.25 39.84 2kkh s ASN 83 CO -0.09 -1.07 0.60 -0.69 -2.94 0.00 0.00 177.10 172.92 2kkh s VAL 84 N -4.02 4.89 0.40 3.54 1.01 -1.26 0.07 120.40 125.04 2kkh s VAL 84 Ca 0.23 0.21 0.00 0.00 0.00 0.00 0.00 61.98 62.42 2kkh s VAL 84 Cb 0.01 -4.13 0.00 0.00 0.00 0.00 0.00 36.38 32.26 2kkh s VAL 84 CO 0.07 -0.46 0.00 -1.14 0.00 0.00 0.00 175.10 173.57 2kkh n ARG 85 N 6.08 -4.67 -3.85 2.72 0.63 -0.90 -4.95 116.66 111.72 2kkh n ARG 85 Ca -0.02 3.40 -0.12 0.00 -0.92 0.00 0.00 57.85 60.19 2kkh n ARG 85 Cb 0.48 -3.84 -0.12 0.00 0.45 0.00 0.00 32.46 29.44 2kkh n ARG 85 CO 0.00 0.00 0.00 0.54 -2.51 0.00 0.00 177.63 175.66 2kkh s VAL 86 N -2.44 0.03 0.21 5.15 0.11 -1.26 -4.95 120.40 117.26 2kkh s VAL 86 Ca 0.00 -0.26 -0.08 0.00 -2.93 0.00 0.00 61.98 58.71 2kkh s VAL 86 Cb 0.00 -0.28 0.16 0.00 -1.53 0.00 0.00 36.38 34.73 2kkh s VAL 86 CO 0.00 -0.14 1.78 -0.55 -3.33 0.00 0.00 175.10 172.86 2kkh h ASN 87 N 5.35 1.08 -3.85 3.54 7.08 -2.04 -3.49 115.58 123.25 2kkh h ASN 87 Ca -0.27 -0.16 0.15 0.00 -3.08 0.00 0.00 56.30 52.93 2kkh h ASN 87 Cb 1.20 -0.28 -0.08 0.00 -2.08 0.00 0.00 38.32 37.08 2kkh h ASN 87 CO 0.41 0.95 -0.56 0.61 -2.08 0.00 0.00 177.43 176.76 2kkh n GLY 88 N -0.91 -2.98 3.28 9.14 0.00 -1.26 -5.03 105.19 107.44 2kkh n GLY 88 Ca 0.07 -1.27 0.03 0.00 0.00 0.00 0.00 46.02 44.85 2kkh n GLY 88 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2kkh s GLU 89 N -3.61 0.43 0.60 1.61 2.56 -1.26 -5.17 118.70 113.87 2kkh s GLU 89 Ca 0.00 0.88 -0.08 0.00 0.00 0.00 0.00 54.97 55.77 2kkh s GLU 89 Cb 0.00 0.51 -0.01 0.00 2.00 0.00 0.00 34.13 36.62 2kkh s GLU 89 CO 0.00 -0.35 0.96 0.95 -0.56 0.00 0.00 175.26 176.25 2kkh s THR 90 N 2.82 4.22 0.16 -1.70 -4.23 -1.26 -5.09 115.64 110.55 2kkh s THR 90 Ca 0.07 0.41 -0.24 0.00 -1.18 0.00 0.00 61.69 60.76 2kkh s THR 90 Cb -0.12 -3.68 0.07 0.00 1.34 0.00 0.00 72.50 70.11 2kkh s THR 90 CO -0.18 -0.79 0.67 -0.94 -0.54 0.00 0.00 174.62 172.84 2kkh s SER 91 N -4.23 -0.48 0.03 3.99 1.04 -1.26 -5.18 113.70 107.60 2kkh s SER 91 Ca 0.54 -0.11 -0.12 0.00 0.48 0.00 0.00 55.95 56.73 2kkh s SER 91 Cb -0.11 0.59 0.01 0.00 0.10 0.00 0.00 66.02 66.61 2kkh s SER 91 CO 0.49 -0.98 0.25 0.72 0.98 0.00 0.00 173.24 174.70 2kkh s PHE 92 N -3.68 -0.05 0.00 5.02 -0.71 -1.26 -5.11 117.98 112.19 2kkh s PHE 92 Ca 0.04 -0.05 0.00 0.00 -1.04 0.00 0.00 56.93 55.87 2kkh s PHE 92 Cb -0.02 0.04 0.00 0.00 -1.21 0.00 0.00 43.02 41.83 2kkh s PHE 92 CO -0.09 -0.43 0.00 1.17 -1.34 0.00 0.00 175.22 174.53 2kkh n LYS 93 N 0.86 0.00 -3.64 1.99 4.81 -1.26 -5.06 118.16 115.85 2kkh n LYS 93 Ca -0.20 0.05 -0.07 0.00 -0.87 0.00 0.00 58.31 57.22 2kkh n LYS 93 Cb 0.58 -0.44 -0.07 0.00 0.02 0.00 0.00 35.03 35.13 2kkh n LYS 93 CO 0.00 0.00 0.00 1.21 1.17 0.00 0.00 177.40 179.78 2kkh s ASN 94 N -1.33 -0.58 0.18 3.14 2.47 -1.26 -5.14 114.94 112.42 2kkh s ASN 94 Ca 0.00 1.02 -0.31 0.00 0.42 0.00 0.00 52.86 53.99 2kkh s ASN 94 Cb 0.00 1.13 -0.09 0.00 -1.45 0.00 0.00 41.25 40.83 2kkh s ASN 94 CO 0.00 -0.17 1.41 -0.75 -3.72 0.00 0.00 177.10 173.87 2kkh s LYS 95 N 0.80 4.31 0.00 0.43 2.20 -1.26 -5.35 119.74 120.86 2kkh s LYS 95 Ca -0.03 2.17 0.00 0.00 -0.36 0.00 0.00 55.97 57.75 2kkh s LYS 95 Cb -0.05 -3.18 0.00 0.00 -1.51 0.00 0.00 37.83 33.09 2kkh s LYS 95 CO -0.10 -0.41 0.00 1.87 -0.36 0.00 0.00 175.35 176.35