#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 4.32 -1.03 0.00 2.96 -1.26 -4.15 118.68 119.52 2kkh s LEU 3 Ca 0.00 1.46 -0.18 0.00 -0.22 0.00 0.00 54.13 55.19 2kkh s LEU 3 Cb 0.00 -3.40 0.02 0.00 0.50 0.00 0.00 46.19 43.31 2kkh s LEU 3 CO 0.00 -0.26 0.68 0.00 -1.32 0.00 0.00 176.35 175.44 2kkh n GLN 4 N 4.18 -0.96 0.00 1.98 6.02 -1.26 -4.97 117.38 122.37 2kkh n GLN 4 Ca 0.04 0.49 0.00 0.00 -0.01 0.00 0.00 57.00 57.52 2kkh n GLN 4 Cb 0.51 -2.95 0.00 0.00 1.02 0.00 0.00 30.24 28.82 2kkh n GLN 4 CO 0.00 0.00 0.00 0.27 -1.01 0.00 0.00 177.06 176.32 2kkh n ASN 5 N -2.39 0.00 0.00 1.08 0.23 -1.26 -4.79 115.26 108.13 2kkh n ASN 5 Ca -0.18 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 53.87 2kkh n ASN 5 Cb 0.61 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 38.31 2kkh n ASN 5 CO 0.00 0.00 0.00 1.17 -0.93 0.00 0.00 177.26 177.50 2kkh n LYS 6 N 0.00 0.00 0.02 -3.83 4.81 -1.26 -4.43 118.16 113.48 2kkh n LYS 6 Ca 0.00 0.00 -0.04 0.00 -0.87 0.00 0.00 58.31 57.40 2kkh n LYS 6 Cb 0.00 -0.18 0.18 0.00 0.02 0.00 0.00 35.03 35.05 2kkh n LYS 6 CO 0.00 0.00 0.00 0.93 1.17 0.00 0.00 177.40 179.50 2kkh h GLU 7 N 0.00 0.46 -0.00 1.64 5.08 -2.00 -2.40 114.58 117.35 2kkh h GLU 7 Ca 0.00 -0.19 0.00 0.00 -1.00 0.00 0.00 59.36 58.17 2kkh h GLU 7 Cb 0.00 -0.02 -0.00 0.00 0.50 0.00 0.00 28.75 29.23 2kkh h GLU 7 CO 0.00 0.72 0.06 0.93 -1.00 0.00 0.00 179.01 179.72 2kkh h GLU 8 N 0.40 0.00 0.00 2.33 5.08 -1.96 -1.28 114.58 119.15 2kkh h GLU 8 Ca 0.05 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.41 2kkh h GLU 8 Cb 0.75 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.00 2kkh h GLU 8 CO 0.06 0.00 0.16 0.39 -1.00 0.00 0.00 179.01 178.62 2kkh n GLU 9 N -3.06 0.10 0.24 2.33 -0.58 -0.91 -0.75 120.64 118.00 2kkh n GLU 9 Ca -0.03 0.57 0.06 0.00 -0.42 0.00 0.00 57.16 57.35 2kkh n GLU 9 Cb 0.12 -1.98 0.56 0.00 -0.57 0.00 0.00 31.44 29.58 2kkh n GLU 9 CO 0.00 0.00 0.00 1.57 -0.48 0.00 0.00 177.13 178.22 2kkh h LYS 10 N 0.00 0.01 -0.76 3.49 2.10 -1.45 -2.21 116.57 117.74 2kkh h LYS 10 Ca 0.00 -0.00 0.01 0.00 -2.00 0.00 0.00 60.65 58.65 2kkh h LYS 10 Cb 0.32 -0.00 -0.04 0.00 -0.90 0.00 0.00 32.23 31.61 2kkh h LYS 10 CO 0.00 0.10 0.50 -0.22 -2.00 0.00 0.00 179.45 177.83 2kkh h LYS 11 N 0.01 1.00 -6.67 0.07 3.64 -1.20 -3.41 116.57 110.00 2kkh h LYS 11 Ca 0.00 -0.07 -0.53 0.00 -1.27 0.00 0.00 60.65 58.79 2kkh h LYS 11 Cb 0.17 -0.22 0.04 0.00 -0.41 0.00 0.00 32.23 31.81 2kkh h LYS 11 CO 0.01 0.67 0.73 0.21 -2.27 0.00 0.00 179.45 178.81 2kkh s LYS 12 N -6.11 4.31 -0.01 1.90 2.47 -0.83 -5.02 119.74 116.45 2kkh s LYS 12 Ca -0.13 2.19 0.00 0.00 -1.56 0.00 0.00 55.97 56.47 2kkh s LYS 12 Cb 0.15 -3.16 0.01 0.00 -1.46 0.00 0.00 37.83 33.37 2kkh s LYS 12 CO 0.78 -0.39 0.01 0.54 0.16 0.00 0.00 175.35 176.45 2kkh s VAL 13 N 0.36 0.00 0.10 4.02 0.11 -1.26 -5.03 120.40 118.71 2kkh s VAL 13 Ca 0.61 0.08 -0.17 0.00 -2.93 0.00 0.00 61.98 59.57 2kkh s VAL 13 Cb -0.40 -0.07 -0.06 0.00 -1.53 0.00 0.00 36.38 34.33 2kkh s VAL 13 CO 0.38 0.05 1.53 0.11 -3.33 0.00 0.00 175.10 173.84 2kkh h LYS 14 N 6.65 0.57 -7.67 1.54 1.57 -1.99 -3.45 116.57 113.81 2kkh h LYS 14 Ca -0.34 -0.19 -0.45 0.00 -1.87 0.00 0.00 60.65 57.80 2kkh h LYS 14 Cb 1.17 -0.05 0.14 0.00 0.08 0.00 0.00 32.23 33.57 2kkh h LYS 14 CO 0.50 0.72 0.37 -1.59 -0.57 0.00 0.00 179.45 178.88 2kkh s LYS 15 N -4.94 1.15 0.54 3.15 -2.85 -1.26 -4.91 119.74 110.61 2kkh s LYS 15 Ca -0.13 -0.36 0.00 0.00 -1.00 0.00 0.00 55.97 54.47 2kkh s LYS 15 Cb 0.09 -1.94 0.00 0.00 -2.06 0.00 0.00 37.83 33.91 2kkh s LYS 15 CO 0.77 -2.05 0.00 1.28 0.10 0.00 0.00 175.35 175.45 2kkh n LEU 16 N -3.51 -2.00 -4.12 2.77 7.99 -1.26 -4.91 117.00 111.95 2kkh n LEU 16 Ca 0.13 2.96 -0.33 0.00 -0.01 0.00 0.00 56.01 58.76 2kkh n LEU 16 Cb 0.60 -3.19 -0.15 0.00 -0.11 0.00 0.00 43.42 40.57 2kkh n LEU 16 CO 0.48 0.11 -0.45 -1.58 -1.51 0.00 0.00 177.39 174.44 2kkh s GLN 17 N -4.02 2.59 0.26 3.23 2.00 -1.20 -4.98 119.66 117.53 2kkh s GLN 17 Ca 0.00 -1.12 -0.29 0.00 -2.00 0.00 0.00 55.36 51.94 2kkh s GLN 17 Cb 0.00 -2.86 -0.09 0.00 0.80 0.00 0.00 33.01 30.85 2kkh s GLN 17 CO 0.00 -0.45 0.98 0.15 -0.50 0.00 0.00 175.29 175.47 2kkh s LYS 18 N 1.22 4.76 0.01 1.67 1.02 -1.26 -4.16 119.74 122.99 2kkh s LYS 18 Ca -0.03 1.54 -0.00 0.00 0.02 0.00 0.00 55.97 57.49 2kkh s LYS 18 Cb -0.17 -3.19 -0.01 0.00 -0.52 0.00 0.00 37.83 33.94 2kkh s LYS 18 CO -0.06 0.41 -0.00 0.45 -0.92 0.00 0.00 175.35 175.22 2kkh s SER 19 N -1.18 0.10 -0.22 2.83 0.15 -1.25 -5.08 113.70 109.06 2kkh s SER 19 Ca 0.43 -0.22 -0.10 0.00 0.70 0.00 0.00 55.95 56.76 2kkh s SER 19 Cb -0.26 0.06 -0.05 0.00 -1.71 0.00 0.00 66.02 64.06 2kkh s SER 19 CO 0.33 -0.15 0.13 -0.31 1.20 0.00 0.00 173.24 174.44 2kkh s TYR 20 N -0.70 3.31 -0.17 3.44 2.02 -1.26 -3.83 117.35 120.16 2kkh s TYR 20 Ca -0.08 0.18 0.00 0.00 -0.37 0.00 0.00 57.07 56.81 2kkh s TYR 20 Cb -0.05 -2.21 0.01 0.00 -0.40 0.00 0.00 41.96 39.31 2kkh s TYR 20 CO -0.00 0.11 -0.17 -0.06 -1.57 0.00 0.00 175.55 173.86 2kkh s PHE 21 N 0.80 2.79 -0.42 2.71 0.40 -1.07 -1.74 117.98 121.45 2kkh s PHE 21 Ca 0.07 -1.34 -0.21 0.00 -0.60 0.00 0.00 56.93 54.84 2kkh s PHE 21 Cb -0.13 -1.92 0.02 0.00 0.51 0.00 0.00 43.02 41.50 2kkh s PHE 21 CO 0.02 -0.66 0.67 0.34 0.70 0.00 0.00 175.22 176.30 2kkh s ASP 22 N 1.13 6.37 -0.86 1.36 -1.08 0.41 -3.10 116.67 120.89 2kkh s ASP 22 Ca 0.01 -0.17 -0.14 0.00 -0.52 0.00 0.00 52.55 51.73 2kkh s ASP 22 Cb -0.14 -2.34 0.22 0.00 -1.46 0.00 0.00 42.92 39.21 2kkh s ASP 22 CO -0.07 -0.77 0.82 -0.69 0.52 0.00 0.00 175.17 174.99 2kkh s VAL 23 N 2.90 5.64 0.17 1.11 1.01 -1.26 -2.70 120.40 127.28 2kkh s VAL 23 Ca 0.25 -2.57 -0.10 0.00 0.00 0.00 0.00 61.98 59.56 2kkh s VAL 23 Cb -0.14 -4.49 0.06 0.00 0.00 0.00 0.00 36.38 31.81 2kkh s VAL 23 CO 0.19 -1.06 1.65 -0.07 0.00 0.00 0.00 175.10 175.81 2kkh h LEU 24 N 7.71 0.97 -2.47 3.92 -0.00 -1.61 -2.85 115.31 120.98 2kkh h LEU 24 Ca 0.12 -0.28 0.00 0.00 -0.00 0.00 0.00 57.88 57.72 2kkh h LEU 24 Cb 1.02 -0.26 0.00 0.00 -0.00 0.00 0.00 40.66 41.42 2kkh h LEU 24 CO 0.79 1.01 0.00 0.61 -0.00 0.00 0.00 178.44 180.85 2kkh n GLY 25 N -0.49 1.34 3.71 0.83 0.00 0.49 -4.79 105.19 106.27 2kkh n GLY 25 Ca 0.03 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.66 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 0.55 5.11 -0.11 -0.61 2.07 -1.08 -4.68 121.20 122.45 2kkh s ILE 26 Ca 0.00 1.16 0.04 0.00 -1.41 0.00 0.00 60.65 60.44 2kkh s ILE 26 Cb 0.00 -3.92 0.00 0.00 0.13 0.00 0.00 42.46 38.68 2kkh s ILE 26 CO 0.00 0.26 -0.23 0.00 -1.91 0.00 0.00 174.94 173.05 2kkh n THR 29 N -0.08 0.00 0.35 0.00 -1.04 -1.26 -4.31 114.28 107.93 2kkh n THR 29 Ca 0.00 -0.18 0.08 0.00 -2.04 0.00 0.00 64.05 61.90 2kkh n THR 29 Cb 0.00 0.78 0.34 0.00 -1.82 0.00 0.00 70.33 69.63 2kkh n THR 29 CO 0.00 0.00 0.00 -0.24 -0.64 0.00 0.00 175.07 174.19 2kkh n SER 30 N -1.56 0.25 -0.65 8.00 2.88 -1.26 -1.52 113.62 119.77 2kkh n SER 30 Ca 0.02 0.57 0.08 0.00 -1.33 0.00 0.00 58.87 58.21 2kkh n SER 30 Cb 0.30 -0.62 0.24 0.00 -0.75 0.00 0.00 64.21 63.37 2kkh n SER 30 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 2kkh n GLU 31 N -1.79 1.82 -0.29 -1.46 4.71 -1.25 -4.22 120.64 118.16 2kkh n GLU 31 Ca 0.02 -1.27 -0.05 0.00 -0.01 0.00 0.00 57.16 55.86 2kkh n GLU 31 Cb 0.14 -1.33 0.07 0.00 -1.01 0.00 0.00 31.44 29.32 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 2.21 1.23 -0.89 2.62 2.07 -1.58 -2.70 116.25 119.21 2kkh h VAL 32 Ca 0.00 -0.51 0.02 0.00 0.82 0.00 0.00 66.70 67.03 2kkh h VAL 32 Cb 0.50 0.12 -0.05 0.00 -1.52 0.00 0.00 31.29 30.34 2kkh h VAL 32 CO 0.00 0.24 0.59 -0.65 0.02 0.00 0.00 177.57 177.77 2kkh h PRO 33 N 1.09 1.15 -0.34 1.57 0.11 -1.83 -1.98 132.00 131.77 2kkh h PRO 33 Ca 0.28 -0.07 -0.04 0.00 0.11 0.00 0.00 66.00 66.29 2kkh h PRO 33 Cb -0.03 -0.26 -0.01 0.00 0.11 0.00 0.00 31.00 30.81 2kkh h PRO 33 CO -0.05 0.76 0.06 0.82 -0.21 0.00 0.00 178.00 179.37 2kkh h ILE 34 N 1.18 1.24 -0.52 4.15 5.03 -1.78 -0.85 117.51 125.96 2kkh h ILE 34 Ca 0.33 -0.83 -0.02 0.00 -0.12 0.00 0.00 64.86 64.23 2kkh h ILE 34 Cb -0.10 1.12 -0.02 0.00 -3.03 0.00 0.00 36.82 34.79 2kkh h ILE 34 CO -0.08 0.28 0.25 0.40 -0.68 0.00 0.00 178.15 178.32 2kkh h ILE 35 N 0.40 1.20 -0.11 -0.67 2.04 -1.19 -2.31 117.51 116.87 2kkh h ILE 35 Ca 0.10 -0.55 -0.07 0.00 1.00 0.00 0.00 64.86 65.35 2kkh h ILE 35 Cb 0.35 0.60 -0.01 0.00 -0.74 0.00 0.00 36.82 37.02 2kkh h ILE 35 CO 0.01 0.22 -0.23 -0.33 0.00 0.00 0.00 178.15 177.81 2kkh h GLU 36 N 0.69 0.19 -0.83 2.37 5.08 -1.26 -2.77 114.58 118.07 2kkh h GLU 36 Ca 0.18 -0.06 -0.02 0.00 -1.00 0.00 0.00 59.36 58.46 2kkh h GLU 36 Cb 0.11 -0.02 -0.04 0.00 0.50 0.00 0.00 28.75 29.31 2kkh h GLU 36 CO -0.02 0.42 0.42 -0.91 -1.00 0.00 0.00 179.01 177.92 2kkh h ASN 37 N 0.18 1.06 -0.30 1.42 2.35 -0.59 -0.68 115.58 119.01 2kkh h ASN 37 Ca 0.03 -0.12 -0.02 0.00 -0.55 0.00 0.00 56.30 55.64 2kkh h ASN 37 Cb 0.52 -0.27 -0.01 0.00 0.05 0.00 0.00 38.32 38.60 2kkh h ASN 37 CO 0.04 0.87 0.11 0.40 -1.65 0.00 0.00 177.43 177.21 2kkh h ILE 38 N 1.16 1.19 -0.81 2.81 1.08 -1.23 -2.15 117.51 119.55 2kkh h ILE 38 Ca 0.29 -0.58 -0.04 0.00 -0.39 0.00 0.00 64.86 64.14 2kkh h ILE 38 Cb 0.08 1.00 -0.04 0.00 -3.07 0.00 0.00 36.82 34.79 2kkh h ILE 38 CO -0.04 0.20 0.35 -0.07 -0.69 0.00 0.00 178.15 177.90 2kkh h LEU 39 N 0.34 1.10 -1.02 1.44 4.07 -1.41 -2.34 115.31 117.49 2kkh h LEU 39 Ca 0.10 -0.16 0.05 0.00 0.08 0.00 0.00 57.88 57.95 2kkh h LEU 39 Cb 0.20 -0.28 -0.06 0.00 1.08 0.00 0.00 40.66 41.59 2kkh h LEU 39 CO -0.01 0.95 0.65 0.50 -1.08 0.00 0.00 178.44 179.46 2kkh h LYS 40 N 1.17 1.20 -0.57 1.13 3.64 -0.87 -1.07 116.57 121.20 2kkh h LYS 40 Ca 0.28 -0.07 -0.01 0.00 -1.27 0.00 0.00 60.65 59.57 2kkh h LYS 40 Cb 0.18 -0.27 -0.03 0.00 -0.41 0.00 0.00 32.23 31.70 2kkh h LYS 40 CO -0.03 0.79 0.31 0.77 -2.27 0.00 0.00 179.45 179.02 2kkh h SER 41 N 1.24 0.70 -3.87 4.20 0.02 -0.85 -3.42 113.55 111.57 2kkh h SER 41 Ca 0.41 -0.05 -0.50 0.00 -0.84 0.00 0.00 61.79 60.81 2kkh h SER 41 Cb 0.06 -0.18 0.03 0.00 0.14 0.00 0.00 62.40 62.45 2kkh h SER 41 CO -0.14 0.57 0.48 -0.76 -1.14 0.00 0.00 176.83 175.84 2kkh s LEU 42 N -9.56 4.39 -0.42 5.07 1.43 -0.41 -5.01 118.68 114.17 2kkh s LEU 42 Ca -0.10 2.27 -0.13 0.00 -1.03 0.00 0.00 54.13 55.15 2kkh s LEU 42 Cb 0.17 -3.81 0.05 0.00 0.03 0.00 0.00 46.19 42.63 2kkh s LEU 42 CO 0.77 -0.34 0.29 -1.81 0.23 0.00 0.00 176.35 175.49 2kkh s ASP 43 N -1.03 5.92 0.00 2.29 1.01 -1.26 -4.28 116.67 119.31 2kkh s ASP 43 Ca 0.50 -1.18 0.00 0.00 0.71 0.00 0.00 52.55 52.58 2kkh s ASP 43 Cb -0.30 -2.09 0.00 0.00 1.01 0.00 0.00 42.92 41.53 2kkh s ASP 43 CO 0.39 -0.51 0.00 0.61 0.21 0.00 0.00 175.17 175.87 2kkh n GLY 44 N 5.08 0.48 3.70 0.21 0.00 -1.26 -4.63 105.19 108.76 2kkh n GLY 44 Ca -0.11 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.48 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 0.00 4.57 -0.24 1.61 -7.23 -1.26 -2.76 120.40 115.08 2kkh s VAL 45 Ca 0.00 1.85 -0.12 0.00 -1.81 0.00 0.00 61.98 61.90 2kkh s VAL 45 Cb 0.00 -4.19 -0.16 0.00 0.56 0.00 0.00 36.38 32.59 2kkh s VAL 45 CO 0.00 0.09 -0.14 0.29 -0.31 0.00 0.00 175.10 175.03 2kkh n LYS 46 N 4.38 0.61 -3.55 4.82 5.02 0.54 -4.99 118.16 125.00 2kkh n LYS 46 Ca 0.08 0.31 -0.13 0.00 -2.02 0.00 0.00 58.31 56.55 2kkh n LYS 46 Cb 0.49 -1.57 -0.04 0.00 -0.02 0.00 0.00 35.03 33.88 2kkh n LYS 46 CO 0.00 0.00 0.00 -1.83 -0.52 0.00 0.00 177.40 175.05 2kkh s GLU 47 N -2.48 1.10 0.14 1.97 -1.05 -1.22 -5.02 118.70 112.13 2kkh s GLU 47 Ca -0.34 -0.35 -0.20 0.00 -0.15 0.00 0.00 54.97 53.93 2kkh s GLU 47 Cb 0.11 0.50 0.05 0.00 -0.44 0.00 0.00 34.13 34.35 2kkh s GLU 47 CO 0.56 -0.42 0.51 1.52 0.95 0.00 0.00 175.26 178.38 2kkh s TYR 48 N -2.92 -0.38 -0.05 4.83 -0.85 -1.26 -0.20 117.35 116.51 2kkh s TYR 48 Ca -0.03 0.14 -0.04 0.00 -0.52 0.00 0.00 57.07 56.63 2kkh s TYR 48 Cb -0.00 0.41 0.02 0.00 0.38 0.00 0.00 41.96 42.77 2kkh s TYR 48 CO -0.06 -0.77 0.13 0.45 -1.52 0.00 0.00 175.55 173.78 2kkh s SER 49 N -2.72 -0.12 -0.31 -0.18 0.15 0.03 -5.00 113.70 105.56 2kkh s SER 49 Ca 0.01 0.26 -0.10 0.00 0.70 0.00 0.00 55.95 56.82 2kkh s SER 49 Cb 0.00 0.22 -0.02 0.00 -1.71 0.00 0.00 66.02 64.52 2kkh s SER 49 CO -0.12 -0.07 0.17 -0.69 1.20 0.00 0.00 173.24 173.72 2kkh s VAL 50 N 0.41 4.80 -0.47 4.45 1.01 -1.26 -2.33 120.40 127.00 2kkh s VAL 50 Ca -0.03 -0.28 -0.09 0.00 0.00 0.00 0.00 61.98 61.59 2kkh s VAL 50 Cb -0.04 -3.41 0.12 0.00 0.00 0.00 0.00 36.38 33.05 2kkh s VAL 50 CO -0.02 0.11 0.34 -0.63 0.00 0.00 0.00 175.10 174.90 2kkh s ILE 51 N 1.65 4.16 0.12 2.22 1.01 -0.71 -4.92 121.20 124.73 2kkh s ILE 51 Ca 0.05 -1.79 -0.06 0.00 0.00 0.00 0.00 60.65 58.86 2kkh s ILE 51 Cb -0.17 -3.75 -0.19 0.00 0.01 0.00 0.00 42.46 38.37 2kkh s ILE 51 CO 0.07 -0.77 1.28 -0.37 0.00 0.00 0.00 174.94 175.16 2kkh h VAL 52 N 6.15 1.39 0.00 2.92 -1.51 -1.96 -0.20 116.25 123.03 2kkh h VAL 52 Ca -0.21 -2.43 0.00 0.00 -1.23 0.00 0.00 66.70 62.83 2kkh h VAL 52 Cb 1.07 2.43 0.00 0.00 -2.13 0.00 0.00 31.29 32.66 2kkh h VAL 52 CO 0.85 0.73 0.00 -0.81 -1.23 0.00 0.00 177.57 177.11 2kkh n PRO 53 N -3.76 0.16 0.00 5.19 -0.04 -1.26 -2.86 135.00 132.44 2kkh n PRO 53 Ca -0.07 0.32 0.00 0.00 -0.04 0.00 0.00 63.50 63.70 2kkh n PRO 53 Cb 0.85 -1.76 0.00 0.00 -0.04 0.00 0.00 33.50 32.54 2kkh n PRO 53 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 2kkh n SER 54 N -2.06 0.99 -4.02 3.54 7.64 -1.22 -5.00 113.62 113.49 2kkh n SER 54 Ca 0.03 -1.04 -0.33 0.00 1.01 0.00 0.00 58.87 58.55 2kkh n SER 54 Cb 0.27 0.00 -0.01 0.00 -1.01 0.00 0.00 64.21 63.46 2kkh n SER 54 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 2kkh n ARG 55 N -0.02 -3.90 -4.53 1.43 1.74 -0.17 -4.95 116.66 106.26 2kkh n ARG 55 Ca 0.00 0.45 -0.21 0.00 -0.77 0.00 0.00 57.85 57.32 2kkh n ARG 55 Cb 0.02 -5.23 -0.15 0.00 -1.02 0.00 0.00 32.46 26.08 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 -3.23 1.02 -0.09 0.55 2.01 -0.69 -4.66 115.64 110.56 2kkh s THR 56 Ca 0.68 -0.64 0.05 0.00 0.31 0.00 0.00 61.69 62.09 2kkh s THR 56 Cb -0.36 -0.87 -0.00 0.00 0.01 0.00 0.00 72.50 71.28 2kkh s THR 56 CO 0.84 0.23 -0.24 -0.69 -0.69 0.00 0.00 174.62 174.06 2kkh s VAL 57 N -0.41 2.03 -0.09 3.82 1.01 -1.18 -1.75 120.40 123.83 2kkh s VAL 57 Ca 0.04 -1.02 0.04 0.00 0.00 0.00 0.00 61.98 61.04 2kkh s VAL 57 Cb -0.05 -1.74 0.00 0.00 0.00 0.00 0.00 36.38 34.58 2kkh s VAL 57 CO -0.00 0.56 -0.23 -0.63 0.00 0.00 0.00 175.10 174.80 2kkh s ILE 58 N 0.19 1.97 -0.03 2.22 1.01 -0.99 -2.60 121.20 122.97 2kkh s ILE 58 Ca -0.14 -0.97 -0.01 0.00 0.00 0.00 0.00 60.65 59.53 2kkh s ILE 58 Cb -0.17 -1.70 0.02 0.00 0.01 0.00 0.00 42.46 40.62 2kkh s ILE 58 CO 0.07 0.54 0.06 0.54 0.00 0.00 0.00 174.94 176.15 2kkh s VAL 59 N 0.35 -0.03 -0.20 2.92 0.11 -1.25 -0.79 120.40 121.51 2kkh s VAL 59 Ca -0.18 0.12 -0.06 0.00 -2.93 0.00 0.00 61.98 58.93 2kkh s VAL 59 Cb -0.18 -0.11 -0.03 0.00 -1.53 0.00 0.00 36.38 34.54 2kkh s VAL 59 CO 0.08 0.05 0.04 -0.69 -3.33 0.00 0.00 175.10 171.25 2kkh s VAL 60 N 0.64 4.40 0.01 2.04 1.01 0.71 -3.74 120.40 125.48 2kkh s VAL 60 Ca -0.05 -0.16 -0.21 0.00 0.00 0.00 0.00 61.98 61.56 2kkh s VAL 60 Cb -0.07 -3.00 0.04 0.00 0.00 0.00 0.00 36.38 33.35 2kkh s VAL 60 CO -0.02 0.43 0.46 -1.38 0.00 0.00 0.00 175.10 174.58 2kkh s HIS 61 N 0.79 -0.35 -0.10 5.22 -3.43 -1.26 -0.34 115.29 115.83 2kkh s HIS 61 Ca 0.02 0.45 -0.29 0.00 -0.80 0.00 0.00 55.06 54.44 2kkh s HIS 61 Cb -0.14 0.25 -0.04 0.00 -1.43 0.00 0.00 32.58 31.22 2kkh s HIS 61 CO 0.02 -0.55 1.51 0.34 -2.00 0.00 0.00 174.74 174.06 2kkh s ASP 62 N -1.69 6.76 0.20 7.38 -1.08 -1.11 -3.24 116.67 123.88 2kkh s ASP 62 Ca -0.08 2.03 -0.11 0.00 -0.52 0.00 0.00 52.55 53.86 2kkh s ASP 62 Cb -0.02 -2.53 0.12 0.00 -1.46 0.00 0.00 42.92 39.03 2kkh s ASP 62 CO 0.02 -0.87 1.85 0.28 0.52 0.00 0.00 175.17 176.96 2kkh h SER 63 N 9.07 0.80 -0.23 -0.34 0.02 -1.89 0.25 113.55 121.24 2kkh h SER 63 Ca -0.34 -0.04 -0.01 0.00 -0.84 0.00 0.00 61.79 60.55 2kkh h SER 63 Cb 1.15 -0.20 -0.01 0.00 0.14 0.00 0.00 62.40 63.48 2kkh h SER 63 CO 0.96 0.61 0.10 -0.07 -1.14 0.00 0.00 176.83 177.29 2kkh h LEU 64 N 0.93 0.32 -0.20 5.07 -0.00 -2.01 -3.11 115.31 116.30 2kkh h LEU 64 Ca 0.25 -0.15 -0.04 0.00 -0.00 0.00 0.00 57.88 57.94 2kkh h LEU 64 Cb -0.06 -0.08 -0.01 0.00 -0.00 0.00 0.00 40.66 40.51 2kkh h LEU 64 CO -0.05 0.38 -0.04 0.25 -0.00 0.00 0.00 178.44 178.98 2kkh h LEU 65 N 0.23 0.38 -7.56 1.67 6.46 -1.90 -3.45 115.31 111.15 2kkh h LEU 65 Ca 0.08 -0.36 -0.19 0.00 -0.12 0.00 0.00 57.88 57.29 2kkh h LEU 65 Cb 0.15 -0.10 -0.27 0.00 -0.73 0.00 0.00 40.66 39.72 2kkh h LEU 65 CO -0.01 0.65 -0.53 -0.51 -0.62 0.00 0.00 178.44 177.43 2kkh s ILE 66 N -4.78 -0.00 0.41 4.05 2.07 0.88 -5.01 121.20 118.81 2kkh s ILE 66 Ca -0.14 0.01 -0.01 0.00 -1.41 0.00 0.00 60.65 59.10 2kkh s ILE 66 Cb 0.06 -0.24 -0.02 0.00 0.13 0.00 0.00 42.46 42.39 2kkh s ILE 66 CO 0.74 0.00 0.64 -0.44 -1.91 0.00 0.00 174.94 173.97 2kkh s SER 67 N 0.14 6.15 0.51 4.50 0.01 -1.24 -3.49 113.70 120.28 2kkh s SER 67 Ca -0.00 0.51 0.27 0.00 1.31 0.00 0.00 55.95 58.04 2kkh s SER 67 Cb -0.02 -1.94 1.36 0.00 0.21 0.00 0.00 66.02 65.64 2kkh s SER 67 CO -0.00 -0.48 2.03 1.55 0.41 0.00 0.00 173.24 176.75 2kkh h PRO 68 N 0.53 0.00 -0.62 12.44 0.13 -1.94 -2.72 132.00 139.81 2kkh h PRO 68 Ca -0.48 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 64.61 2kkh h PRO 68 Cb 1.23 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.33 2kkh h PRO 68 CO 0.60 0.14 0.24 0.74 -0.23 0.00 0.00 178.00 179.49 2kkh h PHE 69 N 0.00 0.92 -0.49 1.56 0.04 -2.00 -2.00 116.94 114.97 2kkh h PHE 69 Ca -0.00 -0.06 -0.11 0.00 2.80 0.00 0.00 57.97 60.61 2kkh h PHE 69 Cb 0.41 -0.28 -0.02 0.00 2.20 0.00 0.00 35.95 38.26 2kkh h PHE 69 CO 0.00 0.72 -0.12 0.37 -0.60 0.00 0.00 178.31 178.68 2kkh h GLN 70 N 0.90 0.91 -0.43 1.51 4.15 -1.89 -1.06 115.11 119.20 2kkh h GLN 70 Ca 0.21 -0.32 -0.03 0.00 0.77 0.00 0.00 58.65 59.28 2kkh h GLN 70 Cb 0.19 -0.06 -0.02 0.00 0.21 0.00 0.00 27.48 27.80 2kkh h GLN 70 CO -0.02 0.97 0.15 0.82 -1.93 0.00 0.00 178.83 178.83 2kkh h ILE 71 N 0.81 1.21 -0.64 2.39 2.04 -1.49 -0.39 117.51 121.46 2kkh h ILE 71 Ca 0.13 -0.68 -0.09 0.00 1.00 0.00 0.00 64.86 65.22 2kkh h ILE 71 Cb 0.64 0.85 -0.02 0.00 -0.74 0.00 0.00 36.82 37.55 2kkh h ILE 71 CO 0.04 0.24 0.04 0.00 0.00 0.00 0.00 178.15 178.48 2kkh h ALA 72 N 1.00 0.85 -0.69 1.87 0.00 -1.25 -2.45 119.26 118.59 2kkh h ALA 72 Ca 0.14 -0.30 -0.05 0.00 0.00 0.00 0.00 54.91 54.70 2kkh h ALA 72 Cb 0.23 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.75 2kkh h ALA 72 CO -0.01 0.67 0.24 -0.22 0.00 0.00 0.00 179.25 179.94 2kkh h LYS 73 N 1.01 1.06 -0.62 0.00 1.63 -0.95 -0.91 116.57 117.78 2kkh h LYS 73 Ca 0.18 -0.21 0.00 0.00 -0.85 0.00 0.00 60.65 59.77 2kkh h LYS 73 Cb 0.52 -0.16 -0.03 0.00 -0.60 0.00 0.00 32.23 31.96 2kkh h LYS 73 CO 0.03 0.90 0.39 0.00 -3.45 0.00 0.00 179.45 177.31 2kkh h ALA 74 N 1.11 0.79 -0.56 5.00 0.00 -0.84 -1.79 119.26 122.97 2kkh h ALA 74 Ca 0.23 -0.06 -0.09 0.00 0.00 0.00 0.00 54.91 54.99 2kkh h ALA 74 Cb 0.26 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.78 2kkh h ALA 74 CO -0.01 0.25 0.00 -0.07 0.00 0.00 0.00 179.25 179.42 2kkh h LEU 75 N 0.84 0.93 -1.00 0.00 3.38 -1.16 -2.84 115.31 115.47 2kkh h LEU 75 Ca 0.23 -0.25 -0.00 0.00 0.09 0.00 0.00 57.88 57.94 2kkh h LEU 75 Cb -0.05 -0.25 -0.05 0.00 0.09 0.00 0.00 40.66 40.40 2kkh h LEU 75 CO -0.04 0.99 0.59 0.78 0.09 0.00 0.00 178.44 180.84 2kkh h ASN 76 N 0.88 1.12 -0.15 -0.43 2.35 -0.64 -1.17 115.58 117.54 2kkh h ASN 76 Ca 0.16 -0.06 0.04 0.00 -0.55 0.00 0.00 56.30 55.90 2kkh h ASN 76 Cb 0.52 -0.28 -0.01 0.00 0.05 0.00 0.00 38.32 38.60 2kkh h ASN 76 CO 0.03 0.84 0.12 -0.33 -1.65 0.00 0.00 177.43 176.44 2kkh h GLU 77 N 1.30 0.00 0.00 0.81 5.08 -1.09 0.37 114.58 121.04 2kkh h GLU 77 Ca 0.34 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.70 2kkh h GLU 77 Cb -0.09 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.16 2kkh h GLU 77 CO -0.07 0.00 0.00 0.00 -1.00 0.00 0.00 179.01 177.94 2kkh n ALA 78 N -2.51 2.47 -2.09 3.43 0.00 -0.45 -4.88 120.51 116.49 2kkh n ALA 78 Ca 0.01 -0.15 -0.09 0.00 0.00 0.00 0.00 53.44 53.20 2kkh n ALA 78 Cb 0.25 -1.46 -0.01 0.00 0.00 0.00 0.00 19.45 18.23 2kkh n ALA 78 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 2kkh n ARG 79 N -1.16 -0.73 -0.02 0.00 0.63 0.13 -4.91 116.66 110.61 2kkh n ARG 79 Ca 0.17 0.48 0.12 0.00 -0.92 0.00 0.00 57.85 57.70 2kkh n ARG 79 Cb 0.17 -4.48 0.12 0.00 0.45 0.00 0.00 32.46 28.72 2kkh n ARG 79 CO 0.00 0.00 0.00 1.28 -2.51 0.00 0.00 177.63 176.40 2kkh n LEU 80 N -1.29 2.99 -2.99 6.15 4.32 -1.20 -4.90 117.00 120.07 2kkh n LEU 80 Ca -0.11 -1.02 -0.01 0.00 -0.02 0.00 0.00 56.01 54.85 2kkh n LEU 80 Cb 0.56 -0.02 -0.01 0.00 -1.62 0.00 0.00 43.42 42.33 2kkh n LEU 80 CO 0.13 0.51 -0.23 1.21 -1.22 0.00 0.00 177.39 177.79 2kkh n GLU 81 N 1.32 -1.86 -4.01 3.23 4.07 -1.26 -0.38 120.64 121.75 2kkh n GLU 81 Ca 0.15 1.66 -0.11 0.00 -0.06 0.00 0.00 57.16 58.79 2kkh n GLU 81 Cb 0.59 -1.86 -0.12 0.00 -0.06 0.00 0.00 31.44 30.00 2kkh n GLU 81 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 2kkh s ALA 82 N -0.36 0.28 0.22 4.31 0.00 -1.26 -2.42 121.76 122.53 2kkh s ALA 82 Ca -0.06 -0.59 -0.14 0.00 0.00 0.00 0.00 51.96 51.18 2kkh s ALA 82 Cb 0.00 0.09 0.01 0.00 0.00 0.00 0.00 23.12 23.22 2kkh s ALA 82 CO 0.19 -0.08 0.47 0.54 0.00 0.00 0.00 175.76 176.88 2kkh s ASN 83 N -1.32 -0.14 0.28 0.00 6.03 -1.10 -4.73 114.94 113.96 2kkh s ASN 83 Ca -0.12 -0.74 -0.15 0.00 -1.03 0.00 0.00 52.86 50.82 2kkh s ASN 83 Cb -0.09 0.57 -0.08 0.00 -3.03 0.00 0.00 41.25 38.61 2kkh s ASN 83 CO -0.00 -1.08 0.69 -0.69 -2.03 0.00 0.00 177.10 173.99 2kkh s VAL 84 N -3.95 4.70 0.28 3.54 1.01 -1.26 -0.44 120.40 124.27 2kkh s VAL 84 Ca 0.16 0.94 -0.26 0.00 0.00 0.00 0.00 61.98 62.82 2kkh s VAL 84 Cb -0.00 -3.67 -0.15 0.00 0.00 0.00 0.00 36.38 32.55 2kkh s VAL 84 CO 0.03 -0.06 0.59 -2.11 0.00 0.00 0.00 175.10 173.54 2kkh n ARG 85 N -0.04 0.40 -2.77 2.72 1.85 -0.71 -4.87 116.66 113.23 2kkh n ARG 85 Ca 0.01 0.14 -0.42 0.00 -1.00 0.00 0.00 57.85 56.59 2kkh n ARG 85 Cb 0.53 -1.27 -0.03 0.00 -1.05 0.00 0.00 32.46 30.63 2kkh n ARG 85 CO 0.00 0.00 0.00 0.14 -0.01 0.00 0.00 177.63 177.76 2kkh s VAL 86 N -1.16 4.88 -0.03 8.89 -7.23 -1.26 -4.94 120.40 119.55 2kkh s VAL 86 Ca 0.62 1.94 -0.07 0.00 -1.81 0.00 0.00 61.98 62.66 2kkh s VAL 86 Cb -0.79 -4.27 -0.02 0.00 0.56 0.00 0.00 36.38 31.86 2kkh s VAL 86 CO 0.58 0.14 -0.14 0.59 -0.31 0.00 0.00 175.10 175.95 2kkh n ASN 87 N 4.18 1.33 0.00 4.85 3.02 -1.26 -5.15 115.26 122.23 2kkh n ASN 87 Ca 0.05 0.20 0.00 0.00 -0.03 0.00 0.00 54.58 54.81 2kkh n ASN 87 Cb 0.50 -0.49 0.00 0.00 -0.61 0.00 0.00 39.78 39.18 2kkh n ASN 87 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2kkh n GLY 88 N 2.56 -0.98 0.30 7.41 0.00 -1.26 -4.99 105.19 108.23 2kkh n GLY 88 Ca -0.06 -1.23 -0.10 0.00 0.00 0.00 0.00 46.02 44.64 2kkh n GLY 88 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 2kkh h GLU 89 N 0.00 1.03 -5.68 1.61 5.08 -2.05 -3.48 114.58 111.09 2kkh h GLU 89 Ca 0.00 -0.37 0.00 0.00 -1.00 0.00 0.00 59.36 58.00 2kkh h GLU 89 Cb 0.00 -0.07 -0.06 0.00 0.50 0.00 0.00 28.75 29.12 2kkh h GLU 89 CO 0.00 1.06 -0.69 2.41 -1.00 0.00 0.00 179.01 180.79 2kkh n THR 90 N -4.15 -6.04 -2.25 1.13 -1.04 -1.26 -4.88 114.28 95.79 2kkh n THR 90 Ca 0.02 1.18 -0.36 0.00 -2.04 0.00 0.00 64.05 62.85 2kkh n THR 90 Cb 0.39 -4.21 -0.00 0.00 -1.82 0.00 0.00 70.33 64.68 2kkh n THR 90 CO 0.00 0.00 0.00 -0.44 -0.64 0.00 0.00 175.07 173.99 2kkh s SER 91 N -0.29 5.98 -0.01 8.00 0.01 -1.26 -5.04 113.70 121.10 2kkh s SER 91 Ca -0.12 2.26 -0.00 0.00 1.31 0.00 0.00 55.95 59.40 2kkh s SER 91 Cb 0.01 -2.59 -0.04 0.00 0.21 0.00 0.00 66.02 63.61 2kkh s SER 91 CO 0.34 -1.05 0.07 -0.36 0.41 0.00 0.00 173.24 172.65 2kkh s PHE 92 N -1.63 3.26 0.10 2.43 0.08 -1.26 -5.10 117.98 115.86 2kkh s PHE 92 Ca 0.67 0.19 -0.22 0.00 0.12 0.00 0.00 56.93 57.69 2kkh s PHE 92 Cb -0.27 -1.73 -0.07 0.00 -0.57 0.00 0.00 43.02 40.38 2kkh s PHE 92 CO 0.32 0.54 0.66 -1.59 -0.10 0.00 0.00 175.22 175.05 2kkh s LYS 93 N -1.69 4.36 0.61 0.44 -2.85 -1.26 -5.07 119.74 114.28 2kkh s LYS 93 Ca 0.22 0.91 -0.06 0.00 -1.00 0.00 0.00 55.97 56.04 2kkh s LYS 93 Cb -0.12 -3.26 0.01 0.00 -2.06 0.00 0.00 37.83 32.41 2kkh s LYS 93 CO 0.13 0.59 0.92 0.54 0.10 0.00 0.00 175.35 177.62 2kkh s ASN 94 N -1.04 5.50 -1.16 0.03 2.20 -1.26 -4.40 114.94 114.81 2kkh s ASN 94 Ca 0.32 0.69 -0.05 0.00 -0.94 0.00 0.00 52.86 52.88 2kkh s ASN 94 Cb -0.21 -1.64 -0.03 0.00 -2.00 0.00 0.00 41.25 37.38 2kkh s ASN 94 CO 0.22 -1.13 0.87 0.29 -2.94 0.00 0.00 177.10 174.41 2kkh n LYS 95 N -2.63 -3.91 0.00 3.55 4.76 -1.26 -5.36 118.16 113.31 2kkh n LYS 95 Ca 0.05 0.75 0.00 0.00 -2.87 0.00 0.00 58.31 56.24 2kkh n LYS 95 Cb 0.58 -5.46 0.00 0.00 -1.84 0.00 0.00 35.03 28.31 2kkh n LYS 95 CO 0.00 0.00 0.00 1.87 -1.37 0.00 0.00 177.40 177.90