#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kkh h LEU 3 N 0.00 0.99 -9.99 0.00 3.38 -2.13 -3.43 115.31 104.13 2kkh h LEU 3 Ca 0.00 -0.18 -0.52 0.00 0.09 0.00 0.00 57.88 57.27 2kkh h LEU 3 Cb 0.00 -0.26 0.08 0.00 0.09 0.00 0.00 40.66 40.58 2kkh h LEU 3 CO 0.00 0.89 0.55 -1.10 0.09 0.00 0.00 178.44 178.88 2kkh s GLN 4 N -5.54 3.72 -0.20 1.13 -1.52 -1.26 -4.95 119.66 111.05 2kkh s GLN 4 Ca -0.13 2.00 -0.29 0.00 -1.95 0.00 0.00 55.36 55.00 2kkh s GLN 4 Cb 0.14 -2.51 -0.01 0.00 -0.22 0.00 0.00 33.01 30.41 2kkh s GLN 4 CO 0.82 -0.65 1.25 1.21 -0.25 0.00 0.00 175.29 177.67 2kkh s ASN 5 N -1.05 6.91 0.21 5.90 3.04 -1.26 -4.88 114.94 123.80 2kkh s ASN 5 Ca 0.62 1.56 0.26 0.00 0.04 0.00 0.00 52.86 55.34 2kkh s ASN 5 Cb -0.34 -2.54 0.86 0.00 -1.54 0.00 0.00 41.25 37.69 2kkh s ASN 5 CO 0.42 -0.82 1.77 0.29 -3.04 0.00 0.00 177.10 175.73 2kkh n LYS 6 N 6.72 0.24 -0.12 0.43 5.02 -1.26 -3.29 118.16 125.90 2kkh n LYS 6 Ca 0.14 0.24 -0.08 0.00 -2.02 0.00 0.00 58.31 56.59 2kkh n LYS 6 Cb 0.45 -1.80 0.07 0.00 -0.02 0.00 0.00 35.03 33.74 2kkh n LYS 6 CO 0.00 0.00 0.00 0.93 -0.52 0.00 0.00 177.40 177.81 2kkh h GLU 7 N 0.00 0.85 0.00 1.97 5.08 -1.97 -2.58 114.58 117.93 2kkh h GLU 7 Ca 0.00 -0.32 -0.04 0.00 -1.00 0.00 0.00 59.36 58.00 2kkh h GLU 7 Cb 0.66 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.85 2kkh h GLU 7 CO 0.00 0.96 -0.17 0.93 -1.00 0.00 0.00 179.01 179.73 2kkh h GLU 8 N 0.75 0.00 -0.39 2.33 4.39 -1.97 -2.17 114.58 117.52 2kkh h GLU 8 Ca 0.11 0.00 -0.03 0.00 0.34 0.00 0.00 59.36 59.78 2kkh h GLU 8 Cb 0.69 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.32 2kkh h GLU 8 CO 0.05 0.17 0.10 1.49 -1.16 0.00 0.00 179.01 179.66 2kkh h GLU 9 N 0.00 0.58 -6.97 2.33 4.57 -1.60 -3.43 114.58 110.06 2kkh h GLU 9 Ca -0.00 -0.10 -0.54 0.00 -1.18 0.00 0.00 59.36 57.55 2kkh h GLU 9 Cb 0.37 -0.10 0.10 0.00 -0.16 0.00 0.00 28.75 28.96 2kkh h GLU 9 CO 0.02 0.53 0.67 0.21 -1.18 0.00 0.00 179.01 179.26 2kkh s LYS 10 N -5.15 3.86 0.17 1.92 2.20 -0.82 -4.92 119.74 117.00 2kkh s LYS 10 Ca -0.08 2.32 -0.13 0.00 -0.36 0.00 0.00 55.97 57.72 2kkh s LYS 10 Cb 0.16 -2.74 0.07 0.00 -1.51 0.00 0.00 37.83 33.82 2kkh s LYS 10 CO 0.76 -0.64 1.78 0.87 -0.36 0.00 0.00 175.35 177.75 2kkh h LYS 11 N 2.56 0.81 -3.74 4.03 1.57 -1.87 -3.49 116.57 116.44 2kkh h LYS 11 Ca -0.50 -0.10 0.00 0.00 -1.87 0.00 0.00 60.65 58.18 2kkh h LYS 11 Cb 1.25 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 33.41 2kkh h LYS 11 CO 0.62 0.63 -0.92 1.17 -0.57 0.00 0.00 179.45 180.38 2kkh n LYS 12 N -4.58 -4.04 -2.26 3.15 3.00 -1.26 -4.76 118.16 107.40 2kkh n LYS 12 Ca 0.03 3.11 -0.42 0.00 -0.00 0.00 0.00 58.31 61.04 2kkh n LYS 12 Cb 0.10 -3.85 -0.03 0.00 0.00 0.00 0.00 35.03 31.25 2kkh n LYS 12 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.40 177.94 2kkh s VAL 13 N -4.98 3.49 0.03 3.15 0.11 -1.26 -5.02 120.40 115.93 2kkh s VAL 13 Ca 0.00 1.12 -0.11 0.00 -2.93 0.00 0.00 61.98 60.06 2kkh s VAL 13 Cb 0.00 -3.72 0.01 0.00 -1.53 0.00 0.00 36.38 31.14 2kkh s VAL 13 CO 0.00 0.11 0.23 -1.59 -3.33 0.00 0.00 175.10 170.52 2kkh s LYS 14 N 0.72 0.70 0.00 1.54 -2.85 -1.26 -5.04 119.74 113.55 2kkh s LYS 14 Ca 0.60 -0.54 0.00 0.00 -1.00 0.00 0.00 55.97 55.04 2kkh s LYS 14 Cb -0.34 0.30 0.00 0.00 -2.06 0.00 0.00 37.83 35.72 2kkh s LYS 14 CO 0.32 -0.21 0.01 1.17 0.10 0.00 0.00 175.35 176.74 2kkh n LYS 15 N 0.78 -0.01 0.00 1.78 4.81 -1.26 -5.09 118.16 119.16 2kkh n LYS 15 Ca -0.19 -0.01 0.00 0.00 -0.87 0.00 0.00 58.31 57.24 2kkh n LYS 15 Cb 0.58 -0.51 0.00 0.00 0.02 0.00 0.00 35.03 35.13 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 0.00 -4.14 3.14 4.77 -1.26 -5.03 117.00 114.47 2kkh n LEU 16 Ca 0.00 0.00 -0.32 0.00 -0.03 0.00 0.00 56.01 55.66 2kkh n LEU 16 Cb 0.25 0.00 -0.17 0.00 -2.33 0.00 0.00 43.42 41.17 2kkh n LEU 16 CO 0.00 -0.22 -0.53 -1.58 -1.33 0.00 0.00 177.39 173.73 2kkh s GLN 17 N 0.00 2.83 0.09 3.23 2.00 -0.94 -4.98 119.66 121.88 2kkh s GLN 17 Ca 0.00 -0.78 -0.24 0.00 -2.00 0.00 0.00 55.36 52.33 2kkh s GLN 17 Cb 0.00 -2.30 -0.06 0.00 0.80 0.00 0.00 33.01 31.45 2kkh s GLN 17 CO 0.00 -0.02 0.75 -1.59 -0.50 0.00 0.00 175.29 173.93 2kkh s LYS 18 N 0.84 4.49 0.07 1.67 -2.85 -1.26 -3.23 119.74 119.47 2kkh s LYS 18 Ca -0.07 1.06 0.03 0.00 -1.00 0.00 0.00 55.97 55.98 2kkh s LYS 18 Cb -0.15 -3.32 -0.03 0.00 -2.06 0.00 0.00 37.83 32.27 2kkh s LYS 18 CO -0.01 0.42 -0.09 -1.12 0.10 0.00 0.00 175.35 174.64 2kkh s SER 19 N -0.53 1.21 -0.03 0.03 0.01 -1.14 -5.05 113.70 108.19 2kkh s SER 19 Ca 0.36 -0.70 0.03 0.00 1.31 0.00 0.00 55.95 56.95 2kkh s SER 19 Cb -0.21 0.02 -0.03 0.00 0.21 0.00 0.00 66.02 66.01 2kkh s SER 19 CO 0.23 -0.23 -0.09 -0.31 0.41 0.00 0.00 173.24 173.25 2kkh s TYR 20 N -1.96 2.85 0.08 2.43 2.02 -1.26 -3.15 117.35 118.36 2kkh s TYR 20 Ca -0.01 -0.05 0.05 0.00 -0.37 0.00 0.00 57.07 56.68 2kkh s TYR 20 Cb -0.06 -1.64 -0.03 0.00 -0.40 0.00 0.00 41.96 39.83 2kkh s TYR 20 CO -0.00 0.31 -0.13 -0.06 -1.57 0.00 0.00 175.55 174.11 2kkh s PHE 21 N -0.87 1.15 -0.19 2.71 0.40 -0.78 -2.37 117.98 118.03 2kkh s PHE 21 Ca 0.14 -0.52 -0.00 0.00 -0.60 0.00 0.00 56.93 55.95 2kkh s PHE 21 Cb -0.11 -0.64 0.05 0.00 0.51 0.00 0.00 43.02 42.83 2kkh s PHE 21 CO 0.04 0.04 -0.05 -0.51 0.70 0.00 0.00 175.22 175.44 2kkh s ASP 22 N -1.99 3.17 -0.47 1.36 1.01 0.91 -1.69 116.67 118.97 2kkh s ASP 22 Ca 0.00 -0.84 -0.12 0.00 0.71 0.00 0.00 52.55 52.30 2kkh s ASP 22 Cb -0.08 -0.98 0.09 0.00 1.01 0.00 0.00 42.92 42.97 2kkh s ASP 22 CO 0.02 -0.21 0.36 0.68 0.21 0.00 0.00 175.17 176.23 2kkh s VAL 23 N 1.57 4.73 0.18 -1.27 -7.23 -1.26 -1.06 120.40 116.06 2kkh s VAL 23 Ca -0.01 -1.38 -0.10 0.00 -1.81 0.00 0.00 61.98 58.68 2kkh s VAL 23 Cb -0.16 -3.93 0.09 0.00 0.56 0.00 0.00 36.38 32.93 2kkh s VAL 23 CO -0.07 -0.64 1.68 0.25 -0.31 0.00 0.00 175.10 176.01 2kkh h LEU 24 N 8.61 1.01 -3.58 1.32 5.85 -1.96 -3.04 115.31 123.52 2kkh h LEU 24 Ca -0.26 -0.25 -0.00 0.00 0.84 0.00 0.00 57.88 58.21 2kkh h LEU 24 Cb 1.09 -0.27 -0.00 0.00 0.37 0.00 0.00 40.66 41.86 2kkh h LEU 24 CO 0.87 1.00 0.00 0.61 -0.34 0.00 0.00 178.44 180.58 2kkh n GLY 25 N -0.60 1.44 3.73 3.75 0.00 -1.26 -4.80 105.19 107.45 2kkh n GLY 25 Ca 0.04 -0.02 -0.39 0.00 0.00 0.00 0.00 46.02 45.65 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 1.12 5.09 -0.06 -0.61 1.10 -1.15 -4.87 121.20 121.82 2kkh s ILE 26 Ca 0.01 1.20 0.02 0.00 -0.51 0.00 0.00 60.65 61.38 2kkh s ILE 26 Cb 0.01 -3.93 0.01 0.00 0.15 0.00 0.00 42.46 38.70 2kkh s ILE 26 CO 0.00 0.31 -0.12 0.00 -2.11 0.00 0.00 174.94 173.02 2kkh n THR 29 N 0.00 0.00 0.92 0.00 -2.24 -1.26 -4.48 114.28 107.22 2kkh n THR 29 Ca 0.00 -0.48 0.12 0.00 -2.27 0.00 0.00 64.05 61.42 2kkh n THR 29 Cb 0.00 1.13 0.55 0.00 -2.10 0.00 0.00 70.33 69.91 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 0.21 0.00 -0.74 3.42 3.41 -1.26 -2.51 113.62 116.15 2kkh n SER 30 Ca 0.04 0.37 0.09 0.00 -0.26 0.00 0.00 58.87 59.11 2kkh n SER 30 Cb 0.17 -0.45 0.27 0.00 -0.26 0.00 0.00 64.21 63.95 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 -1.45 1.95 -0.27 4.33 4.71 -1.26 -4.22 120.64 124.44 2kkh n GLU 31 Ca 0.07 -1.45 -0.06 0.00 -0.01 0.00 0.00 57.16 55.70 2kkh n GLU 31 Cb 0.27 -1.39 0.05 0.00 -1.01 0.00 0.00 31.44 29.36 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 2.66 1.26 -0.69 2.62 2.07 -1.81 -2.47 116.25 119.88 2kkh h VAL 32 Ca 0.00 -0.84 0.00 0.00 0.82 0.00 0.00 66.70 66.68 2kkh h VAL 32 Cb 0.59 0.41 -0.03 0.00 -1.52 0.00 0.00 31.29 30.74 2kkh h VAL 32 CO 0.00 0.34 0.44 -0.65 0.02 0.00 0.00 177.57 177.72 2kkh h PRO 33 N 1.08 0.93 -0.49 1.57 0.11 -1.84 -1.70 132.00 131.66 2kkh h PRO 33 Ca 0.24 -0.07 -0.05 0.00 0.11 0.00 0.00 66.00 66.24 2kkh h PRO 33 Cb 0.25 -0.20 -0.02 0.00 0.11 0.00 0.00 31.00 31.14 2kkh h PRO 33 CO -0.02 0.64 0.13 0.82 -0.21 0.00 0.00 178.00 179.36 2kkh h ILE 34 N 0.94 1.24 -0.44 4.15 2.04 -1.81 0.19 117.51 123.82 2kkh h ILE 34 Ca 0.25 -0.82 -0.01 0.00 1.00 0.00 0.00 64.86 65.28 2kkh h ILE 34 Cb -0.07 0.83 -0.02 0.00 -0.74 0.00 0.00 36.82 36.82 2kkh h ILE 34 CO -0.05 0.30 0.23 0.40 0.00 0.00 0.00 178.15 179.02 2kkh h ILE 35 N 0.67 1.17 -0.23 -0.67 2.04 -1.15 -1.54 117.51 117.81 2kkh h ILE 35 Ca 0.16 -0.47 -0.14 0.00 1.00 0.00 0.00 64.86 65.41 2kkh h ILE 35 Cb 0.31 0.67 -0.01 0.00 -0.74 0.00 0.00 36.82 37.06 2kkh h ILE 35 CO -0.00 0.18 -0.43 -0.33 0.00 0.00 0.00 178.15 177.58 2kkh h GLU 36 N 0.57 0.55 -0.74 2.37 5.08 -1.17 -3.00 114.58 118.24 2kkh h GLU 36 Ca 0.15 -0.29 -0.01 0.00 -1.00 0.00 0.00 59.36 58.21 2kkh h GLU 36 Cb 0.09 0.01 -0.04 0.00 0.50 0.00 0.00 28.75 29.31 2kkh h GLU 36 CO -0.02 0.87 0.41 -0.91 -1.00 0.00 0.00 179.01 178.36 2kkh h ASN 37 N 0.45 0.91 -0.47 1.42 2.35 -0.24 -1.93 115.58 118.07 2kkh h ASN 37 Ca 0.03 -0.07 -0.02 0.00 -0.55 0.00 0.00 56.30 55.70 2kkh h ASN 37 Cb 0.93 -0.23 -0.02 0.00 0.05 0.00 0.00 38.32 39.05 2kkh h ASN 37 CO 0.08 0.73 0.23 0.40 -1.65 0.00 0.00 177.43 177.22 2kkh h ILE 38 N 1.03 1.18 -0.76 2.81 1.08 -1.15 -2.29 117.51 119.41 2kkh h ILE 38 Ca 0.26 -0.51 -0.05 0.00 -0.39 0.00 0.00 64.86 64.18 2kkh h ILE 38 Cb 0.02 0.66 -0.03 0.00 -3.07 0.00 0.00 36.82 34.40 2kkh h ILE 38 CO -0.04 0.20 0.28 -0.07 -0.69 0.00 0.00 178.15 177.83 2kkh h LEU 39 N 0.61 1.06 -1.12 1.44 4.07 -1.44 -2.43 115.31 117.50 2kkh h LEU 39 Ca 0.16 -0.17 0.04 0.00 0.08 0.00 0.00 57.88 57.99 2kkh h LEU 39 Cb 0.10 -0.28 -0.05 0.00 1.08 0.00 0.00 40.66 41.51 2kkh h LEU 39 CO -0.02 0.96 0.60 0.11 -1.08 0.00 0.00 178.44 179.01 2kkh h LYS 40 N 1.11 1.09 -0.91 1.13 1.57 -0.98 -1.41 116.57 118.17 2kkh h LYS 40 Ca 0.25 -0.07 -0.01 0.00 -1.87 0.00 0.00 60.65 58.95 2kkh h LYS 40 Cb 0.24 -0.25 -0.04 0.00 0.08 0.00 0.00 32.23 32.27 2kkh h LYS 40 CO -0.02 0.72 0.51 1.03 -0.57 0.00 0.00 179.45 181.12 2kkh h SER 41 N 1.12 1.12 -4.03 0.86 0.87 -0.93 -3.43 113.55 109.14 2kkh h SER 41 Ca 0.37 -0.09 -0.50 0.00 -1.23 0.00 0.00 61.79 60.34 2kkh h SER 41 Cb 0.07 -0.29 0.06 0.00 -0.44 0.00 0.00 62.40 61.81 2kkh h SER 41 CO -0.12 0.89 0.46 -0.76 -0.53 0.00 0.00 176.83 176.77 2kkh s LEU 42 N -9.94 3.93 -0.39 2.23 1.43 -0.53 -5.01 118.68 110.39 2kkh s LEU 42 Ca -0.13 2.24 -0.07 0.00 -1.03 0.00 0.00 54.13 55.14 2kkh s LEU 42 Cb 0.17 -4.36 0.07 0.00 0.03 0.00 0.00 46.19 42.10 2kkh s LEU 42 CO 0.83 -0.99 0.20 -0.62 0.23 0.00 0.00 176.35 175.99 2kkh s ASP 43 N -1.52 5.46 0.00 2.29 -1.08 -1.26 -4.44 116.67 116.12 2kkh s ASP 43 Ca 0.66 -1.48 0.00 0.00 -0.52 0.00 0.00 52.55 51.22 2kkh s ASP 43 Cb -0.26 -1.92 0.00 0.00 -1.46 0.00 0.00 42.92 39.28 2kkh s ASP 43 CO 0.31 -0.47 0.00 0.61 0.52 0.00 0.00 175.17 176.14 2kkh n GLY 44 N 4.83 0.43 3.71 2.66 0.00 -1.26 -4.66 105.19 110.89 2kkh n GLY 44 Ca -0.10 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.50 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 4.82 -0.24 1.61 -7.23 -1.26 -2.95 120.40 115.15 2kkh s VAL 45 Ca 0.00 2.03 -0.14 0.00 -1.81 0.00 0.00 61.98 62.06 2kkh s VAL 45 Cb 0.00 -4.30 -0.17 0.00 0.56 0.00 0.00 36.38 32.47 2kkh s VAL 45 CO 0.00 0.13 -0.07 0.29 -0.31 0.00 0.00 175.10 175.13 2kkh n LYS 46 N 4.14 0.61 -3.71 4.82 4.76 0.79 -4.98 118.16 124.59 2kkh n LYS 46 Ca 0.07 0.35 -0.10 0.00 -2.87 0.00 0.00 58.31 55.76 2kkh n LYS 46 Cb 0.50 -1.60 -0.06 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 0.97 0.13 1.97 -1.05 -1.23 -5.01 118.70 112.02 2kkh s GLU 47 Ca -0.33 -0.73 -0.25 0.00 -0.15 0.00 0.00 54.97 53.51 2kkh s GLU 47 Cb 0.10 0.42 0.07 0.00 -0.44 0.00 0.00 34.13 34.28 2kkh s GLU 47 CO 0.57 -0.35 0.75 1.52 0.95 0.00 0.00 175.26 178.70 2kkh s TYR 48 N -3.59 -0.37 -0.16 4.83 -0.85 -1.26 -0.22 117.35 115.73 2kkh s TYR 48 Ca 0.02 0.12 -0.16 0.00 -0.52 0.00 0.00 57.07 56.53 2kkh s TYR 48 Cb 0.02 0.59 0.04 0.00 0.38 0.00 0.00 41.96 43.00 2kkh s TYR 48 CO -0.10 -0.83 0.45 0.45 -1.52 0.00 0.00 175.55 174.00 2kkh s SER 49 N -2.73 -0.47 -0.33 -0.18 0.15 -0.23 -5.00 113.70 104.92 2kkh s SER 49 Ca 0.05 0.88 -0.14 0.00 0.70 0.00 0.00 55.95 57.45 2kkh s SER 49 Cb -0.02 0.90 -0.02 0.00 -1.71 0.00 0.00 66.02 65.17 2kkh s SER 49 CO -0.06 -0.17 0.29 -0.69 1.20 0.00 0.00 173.24 173.81 2kkh s VAL 50 N 0.17 5.23 -0.47 4.45 1.01 -1.26 -2.61 120.40 126.92 2kkh s VAL 50 Ca -0.01 -0.02 -0.10 0.00 0.00 0.00 0.00 61.98 61.85 2kkh s VAL 50 Cb -0.03 -3.74 0.11 0.00 0.00 0.00 0.00 36.38 32.71 2kkh s VAL 50 CO 0.01 -0.01 0.34 -0.63 0.00 0.00 0.00 175.10 174.81 2kkh s ILE 51 N 1.87 4.36 0.07 2.22 1.01 -0.76 -4.93 121.20 125.04 2kkh s ILE 51 Ca 0.09 -1.64 -0.14 0.00 0.00 0.00 0.00 60.65 58.96 2kkh s ILE 51 Cb -0.17 -3.80 -0.23 0.00 0.01 0.00 0.00 42.46 38.27 2kkh s ILE 51 CO 0.11 -0.71 1.19 0.58 0.00 0.00 0.00 174.94 176.11 2kkh h VAL 52 N 6.08 1.29 -0.81 2.92 2.07 -1.95 -0.77 116.25 125.08 2kkh h VAL 52 Ca -0.23 -2.20 0.15 0.00 0.82 0.00 0.00 66.70 65.24 2kkh h VAL 52 Cb 1.08 2.37 -0.06 0.00 -1.52 0.00 0.00 31.29 33.16 2kkh h VAL 52 CO 0.86 0.68 0.53 -0.65 0.02 0.00 0.00 177.57 179.01 2kkh h PRO 53 N 0.36 0.51 -0.21 1.57 0.11 -1.95 -0.82 132.00 131.57 2kkh h PRO 53 Ca -0.12 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.96 2kkh h PRO 53 Cb 1.64 -0.11 0.00 0.00 0.11 0.00 0.00 31.00 32.63 2kkh h PRO 53 CO 0.19 0.34 0.00 0.45 -0.21 0.00 0.00 178.00 178.77 2kkh n SER 54 N -4.51 2.61 -4.06 -2.05 2.88 -1.24 -4.97 113.62 102.27 2kkh n SER 54 Ca 0.16 -1.77 -0.34 0.00 -1.33 0.00 0.00 58.87 55.58 2kkh n SER 54 Cb 0.51 -0.14 -0.02 0.00 -0.75 0.00 0.00 64.21 63.81 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 0.75 -3.16 -4.32 -1.46 1.74 -0.32 -4.93 116.66 104.96 2kkh n ARG 55 Ca 0.11 0.38 -0.20 0.00 -0.77 0.00 0.00 57.85 57.37 2kkh n ARG 55 Cb 0.40 -5.10 -0.11 0.00 -1.02 0.00 0.00 32.46 26.63 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 -3.19 1.69 -0.04 0.55 2.01 -0.41 -4.69 115.64 111.55 2kkh s THR 56 Ca 0.69 -1.97 0.04 0.00 0.31 0.00 0.00 61.69 60.76 2kkh s THR 56 Cb -0.37 -1.84 -0.00 0.00 0.01 0.00 0.00 72.50 70.29 2kkh s THR 56 CO 0.84 -0.43 -0.18 -0.69 -0.69 0.00 0.00 174.62 173.48 2kkh s VAL 57 N -2.36 1.47 -0.09 3.82 1.01 -0.68 -1.83 120.40 121.74 2kkh s VAL 57 Ca 0.16 -0.74 0.04 0.00 0.00 0.00 0.00 61.98 61.44 2kkh s VAL 57 Cb -0.04 -1.26 0.00 0.00 0.00 0.00 0.00 36.38 35.08 2kkh s VAL 57 CO 0.06 0.42 -0.21 -0.51 0.00 0.00 0.00 175.10 174.86 2kkh s ILE 58 N 0.04 1.81 -0.08 2.22 2.07 -1.07 -1.87 121.20 124.31 2kkh s ILE 58 Ca -0.04 -0.87 -0.06 0.00 -1.41 0.00 0.00 60.65 58.27 2kkh s ILE 58 Cb -0.12 -1.58 0.03 0.00 0.13 0.00 0.00 42.46 40.93 2kkh s ILE 58 CO 0.02 0.50 0.20 0.54 -1.91 0.00 0.00 174.94 174.30 2kkh s VAL 59 N 0.42 -0.02 -0.19 4.00 0.11 -1.19 -1.06 120.40 122.47 2kkh s VAL 59 Ca -0.17 0.07 -0.07 0.00 -2.93 0.00 0.00 61.98 58.88 2kkh s VAL 59 Cb -0.17 -0.30 -0.04 0.00 -1.53 0.00 0.00 36.38 34.34 2kkh s VAL 59 CO 0.07 0.03 0.05 -0.69 -3.33 0.00 0.00 175.10 171.24 2kkh s VAL 60 N 0.62 4.62 0.16 2.04 1.01 0.70 -2.89 120.40 126.66 2kkh s VAL 60 Ca -0.04 -0.09 -0.19 0.00 0.00 0.00 0.00 61.98 61.66 2kkh s VAL 60 Cb -0.06 -3.09 0.05 0.00 0.00 0.00 0.00 36.38 33.28 2kkh s VAL 60 CO -0.03 0.45 0.52 -1.38 0.00 0.00 0.00 175.10 174.65 2kkh s HIS 61 N 0.55 -0.31 -0.25 5.22 -3.43 -1.20 -0.15 115.29 115.72 2kkh s HIS 61 Ca 0.02 0.02 -0.27 0.00 -0.80 0.00 0.00 55.06 54.04 2kkh s HIS 61 Cb -0.13 0.42 0.00 0.00 -1.43 0.00 0.00 32.58 31.44 2kkh s HIS 61 CO 0.01 -0.83 0.94 0.34 -2.00 0.00 0.00 174.74 173.20 2kkh s ASP 62 N -2.80 6.94 0.22 7.38 2.15 -1.15 -2.21 116.67 127.19 2kkh s ASP 62 Ca 0.04 1.14 -0.09 0.00 0.43 0.00 0.00 52.55 54.07 2kkh s ASP 62 Cb -0.00 -2.49 0.21 0.00 -0.30 0.00 0.00 42.92 40.34 2kkh s ASP 62 CO -0.10 -0.62 1.87 -1.28 -0.17 0.00 0.00 175.17 174.87 2kkh h SER 63 N 7.67 0.84 0.22 -0.34 0.87 -1.87 0.26 113.55 121.20 2kkh h SER 63 Ca -0.21 -0.01 -0.01 0.00 -1.23 0.00 0.00 61.79 60.33 2kkh h SER 63 Cb 1.08 -0.19 0.00 0.00 -0.44 0.00 0.00 62.40 62.84 2kkh h SER 63 CO 0.93 0.59 -0.11 0.25 -0.53 0.00 0.00 176.83 177.97 2kkh h LEU 64 N 0.99 -0.26 -0.27 2.23 6.46 -2.01 -3.09 115.31 119.37 2kkh h LEU 64 Ca 0.30 -0.03 -0.02 0.00 -0.12 0.00 0.00 57.88 58.01 2kkh h LEU 64 Cb -0.03 0.07 -0.01 0.00 -0.73 0.00 0.00 40.66 39.96 2kkh h LEU 64 CO -0.10 -0.13 0.10 0.25 -0.62 0.00 0.00 178.44 177.93 2kkh h LEU 65 N -0.36 0.38 -7.56 2.25 6.46 -1.89 -3.43 115.31 111.16 2kkh h LEU 65 Ca -0.03 -0.19 -0.23 0.00 -0.12 0.00 0.00 57.88 57.31 2kkh h LEU 65 Cb 0.27 -0.10 -0.30 0.00 -0.73 0.00 0.00 40.66 39.81 2kkh h LEU 65 CO 0.05 0.47 -0.64 -0.51 -0.62 0.00 0.00 178.44 177.19 2kkh s ILE 66 N -5.47 -0.02 0.38 4.05 2.07 0.88 -5.02 121.20 118.07 2kkh s ILE 66 Ca -0.13 0.09 -0.12 0.00 -1.41 0.00 0.00 60.65 59.08 2kkh s ILE 66 Cb 0.08 -0.15 -0.07 0.00 0.13 0.00 0.00 42.46 42.45 2kkh s ILE 66 CO 0.73 0.04 0.76 -0.44 -1.91 0.00 0.00 174.94 174.11 2kkh s SER 67 N 0.54 6.59 0.39 4.50 0.01 -1.22 -3.50 113.70 121.02 2kkh s SER 67 Ca -0.04 1.17 0.12 0.00 1.31 0.00 0.00 55.95 58.51 2kkh s SER 67 Cb -0.06 -2.33 0.93 0.00 0.21 0.00 0.00 66.02 64.77 2kkh s SER 67 CO -0.02 -0.35 1.90 -0.65 0.41 0.00 0.00 173.24 174.53 2kkh h PRO 68 N 1.53 0.54 -0.81 12.44 0.11 -1.93 -1.29 132.00 142.60 2kkh h PRO 68 Ca -0.47 -0.03 0.04 0.00 0.11 0.00 0.00 66.00 65.64 2kkh h PRO 68 Cb 1.18 -0.12 -0.05 0.00 0.11 0.00 0.00 31.00 32.13 2kkh h PRO 68 CO 0.64 0.36 0.53 0.74 -0.21 0.00 0.00 178.00 180.06 2kkh h PHE 69 N 0.56 0.96 -0.63 0.65 0.04 -1.99 -1.81 116.94 114.72 2kkh h PHE 69 Ca 0.40 0.02 -0.01 0.00 2.80 0.00 0.00 57.97 61.19 2kkh h PHE 69 Cb 0.76 -0.32 -0.03 0.00 2.20 0.00 0.00 35.95 38.56 2kkh h PHE 69 CO -0.00 0.55 0.36 0.37 -0.60 0.00 0.00 178.31 178.99 2kkh h GLN 70 N 0.99 0.87 -0.45 1.51 -0.00 -1.62 0.14 115.11 116.56 2kkh h GLN 70 Ca 0.32 -0.09 -0.03 0.00 -0.00 0.00 0.00 58.65 58.85 2kkh h GLN 70 Cb 0.05 -0.17 -0.02 0.00 0.00 0.00 0.00 27.48 27.34 2kkh h GLN 70 CO -0.10 0.64 0.16 0.82 0.00 0.00 0.00 178.83 180.36 2kkh h ILE 71 N 0.86 1.21 -0.63 2.39 2.04 -1.37 -0.68 117.51 121.33 2kkh h ILE 71 Ca 0.22 -0.67 -0.09 0.00 1.00 0.00 0.00 64.86 65.33 2kkh h ILE 71 Cb 0.02 0.81 -0.02 0.00 -0.74 0.00 0.00 36.82 36.89 2kkh h ILE 71 CO -0.04 0.24 0.05 0.00 0.00 0.00 0.00 178.15 178.41 2kkh h ALA 72 N 1.01 0.84 -0.74 1.87 0.00 -1.07 -2.41 119.26 118.76 2kkh h ALA 72 Ca 0.15 -0.29 -0.06 0.00 0.00 0.00 0.00 54.91 54.70 2kkh h ALA 72 Cb 0.22 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 17.74 2kkh h ALA 72 CO -0.01 0.64 0.22 -0.22 0.00 0.00 0.00 179.25 179.89 2kkh h LYS 73 N 0.98 1.15 -0.78 0.00 3.64 -0.49 -1.91 116.57 119.16 2kkh h LYS 73 Ca 0.18 -0.25 -0.03 0.00 -1.27 0.00 0.00 60.65 59.28 2kkh h LYS 73 Cb 0.50 -0.16 -0.04 0.00 -0.41 0.00 0.00 32.23 32.12 2kkh h LYS 73 CO 0.02 0.99 0.36 0.00 -2.27 0.00 0.00 179.45 178.55 2kkh h ALA 74 N 1.12 1.01 -0.61 5.00 0.00 -0.91 -2.53 119.26 122.34 2kkh h ALA 74 Ca 0.24 -0.16 -0.08 0.00 0.00 0.00 0.00 54.91 54.90 2kkh h ALA 74 Cb 0.32 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.77 2kkh h ALA 74 CO -0.01 0.59 0.06 -0.07 0.00 0.00 0.00 179.25 179.83 2kkh h LEU 75 N 1.12 0.97 -2.24 0.00 3.38 -1.14 -2.43 115.31 114.97 2kkh h LEU 75 Ca 0.27 -0.24 -0.00 0.00 0.09 0.00 0.00 57.88 58.00 2kkh h LEU 75 Cb 0.14 -0.26 -0.00 0.00 0.09 0.00 0.00 40.66 40.63 2kkh h LEU 75 CO -0.03 0.99 -0.01 0.78 0.09 0.00 0.00 178.44 180.26 2kkh h ASN 76 N 0.94 0.00 -1.04 -0.43 2.35 -0.93 -1.91 115.58 114.56 2kkh h ASN 76 Ca 0.18 0.00 0.29 0.00 -0.55 0.00 0.00 56.30 56.22 2kkh h ASN 76 Cb 0.46 0.00 -0.06 0.00 0.05 0.00 0.00 38.32 38.77 2kkh h ASN 76 CO 0.02 0.01 0.72 -0.33 -1.65 0.00 0.00 177.43 176.20 2kkh h GLU 77 N 0.00 0.14 -1.32 0.81 4.39 -1.19 0.40 114.58 117.80 2kkh h GLU 77 Ca -0.00 -0.01 -0.17 0.00 0.34 0.00 0.00 59.36 59.52 2kkh h GLU 77 Cb 0.02 -0.03 -0.09 0.00 -0.10 0.00 0.00 28.75 28.55 2kkh h GLU 77 CO 0.00 0.09 0.22 0.00 -1.16 0.00 0.00 179.01 178.16 2kkh n ALA 78 N -2.65 3.97 -1.75 3.43 0.00 -0.72 -4.76 120.51 118.04 2kkh n ALA 78 Ca 0.23 -0.91 -0.20 0.00 0.00 0.00 0.00 53.44 52.56 2kkh n ALA 78 Cb 1.02 -1.17 -0.07 0.00 0.00 0.00 0.00 19.45 19.23 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 0.38 -1.50 -2.67 0.00 1.74 0.14 -4.96 116.66 109.78 2kkh n ARG 79 Ca 0.18 1.17 -0.23 0.00 -0.77 0.00 0.00 57.85 58.20 2kkh n ARG 79 Cb 0.71 -5.60 0.10 0.00 -1.02 0.00 0.00 32.46 26.64 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 -4.96 3.01 -0.45 0.55 1.02 -0.93 -4.89 118.68 112.04 2kkh s LEU 80 Ca 0.00 -0.45 0.08 0.00 0.02 0.00 0.00 54.13 53.78 2kkh s LEU 80 Cb 0.00 -1.94 0.25 0.00 0.02 0.00 0.00 46.19 44.52 2kkh s LEU 80 CO 0.00 -1.74 0.57 -0.62 0.02 0.00 0.00 176.35 174.58 2kkh n GLU 81 N -2.71 1.14 -2.23 1.70 1.02 -1.26 -4.39 120.64 113.90 2kkh n GLU 81 Ca 0.15 -3.56 -0.39 0.00 -0.02 0.00 0.00 57.16 53.34 2kkh n GLU 81 Cb 0.61 -1.46 -0.02 0.00 -0.02 0.00 0.00 31.44 30.55 2kkh n GLU 81 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2kkh s ALA 82 N -1.49 3.24 -0.04 0.62 0.00 -1.26 -3.58 121.76 119.25 2kkh s ALA 82 Ca 0.36 1.05 -0.01 0.00 0.00 0.00 0.00 51.96 53.36 2kkh s ALA 82 Cb 0.17 -3.41 0.03 0.00 0.00 0.00 0.00 23.12 19.91 2kkh s ALA 82 CO -0.09 -0.58 0.08 -0.80 0.00 0.00 0.00 175.76 174.38 2kkh s ASN 83 N -0.95 -0.02 -0.44 0.00 0.01 -0.23 -4.88 114.94 108.43 2kkh s ASN 83 Ca 0.55 0.16 -0.29 0.00 -0.71 0.00 0.00 52.86 52.57 2kkh s ASN 83 Cb -0.33 0.06 0.03 0.00 0.41 0.00 0.00 41.25 41.41 2kkh s ASN 83 CO 0.43 -0.13 1.11 -0.69 -1.51 0.00 0.00 177.10 176.31 2kkh s VAL 84 N 1.00 4.29 0.52 1.60 1.01 -1.26 -0.06 120.40 127.50 2kkh s VAL 84 Ca -0.08 1.29 0.00 0.00 0.00 0.00 0.00 61.98 63.19 2kkh s VAL 84 Cb -0.11 -4.55 0.00 0.00 0.00 0.00 0.00 36.38 31.72 2kkh s VAL 84 CO -0.04 -0.88 0.00 -1.14 0.00 0.00 0.00 175.10 173.04 2kkh n ARG 85 N 7.58 -3.09 -4.37 2.72 0.63 -1.00 -5.00 116.66 114.13 2kkh n ARG 85 Ca 0.11 2.47 -0.18 0.00 -0.92 0.00 0.00 57.85 59.33 2kkh n ARG 85 Cb 0.49 -3.42 -0.10 0.00 0.45 0.00 0.00 32.46 29.87 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 -4.78 1.19 0.06 5.15 -7.23 -1.26 -4.96 120.40 108.57 2kkh s VAL 86 Ca 0.00 -2.05 -0.37 0.00 -1.81 0.00 0.00 61.98 57.75 2kkh s VAL 86 Cb 0.00 -2.42 -0.19 0.00 0.56 0.00 0.00 36.38 34.33 2kkh s VAL 86 CO 0.00 -0.28 0.96 0.59 -0.31 0.00 0.00 175.10 176.06 2kkh n ASN 87 N -0.49 -0.16 -4.55 4.85 3.02 -1.26 -4.68 115.26 112.00 2kkh n ASN 87 Ca -0.05 1.15 -0.35 0.00 -0.03 0.00 0.00 54.58 55.31 2kkh n ASN 87 Cb 0.64 -0.95 -0.03 0.00 -0.61 0.00 0.00 39.78 38.83 2kkh n ASN 87 CO 0.00 0.00 0.00 -0.83 -2.62 0.00 0.00 177.26 173.81 2kkh s GLY 88 N -0.20 -0.45 0.26 7.41 0.00 -1.26 -4.78 107.32 108.30 2kkh s GLY 88 Ca 0.84 -0.05 0.01 0.00 0.00 0.00 0.00 44.72 45.51 2kkh s GLY 88 CO 0.56 4.13 1.70 -2.09 0.00 0.00 0.00 173.10 177.41 2kkh h GLU 89 N 19.05 0.56 -6.62 2.90 4.81 -2.06 -3.47 114.58 129.74 2kkh h GLU 89 Ca -0.22 -0.21 -0.53 0.00 -0.13 0.00 0.00 59.36 58.27 2kkh h GLU 89 Cb 1.25 -0.03 0.00 0.00 0.63 0.00 0.00 28.75 30.60 2kkh h GLU 89 CO 1.15 0.75 -0.97 0.25 -0.73 0.00 0.00 179.01 179.47 2kkh n THR 90 N -4.12 -3.82 -2.40 0.32 -2.24 -1.26 -4.91 114.28 95.84 2kkh n THR 90 Ca -0.00 -0.72 -0.32 0.00 -2.27 0.00 0.00 64.05 60.74 2kkh n THR 90 Cb 0.41 -3.01 -0.03 0.00 -2.10 0.00 0.00 70.33 65.59 2kkh n THR 90 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 2kkh s SER 91 N -3.70 6.55 0.15 3.42 1.04 -1.26 -5.08 113.70 114.82 2kkh s SER 91 Ca 0.38 1.62 -0.19 0.00 0.48 0.00 0.00 55.95 58.23 2kkh s SER 91 Cb -0.17 -2.52 0.05 0.00 0.10 0.00 0.00 66.02 63.48 2kkh s SER 91 CO 0.92 -0.64 0.50 -0.36 0.98 0.00 0.00 173.24 174.65 2kkh s PHE 92 N -2.54 -0.35 -0.01 5.02 0.08 -1.26 -5.17 117.98 113.73 2kkh s PHE 92 Ca 0.60 0.08 -0.01 0.00 0.12 0.00 0.00 56.93 57.72 2kkh s PHE 92 Cb -0.11 0.41 0.01 0.00 -0.57 0.00 0.00 43.02 42.77 2kkh s PHE 92 CO 0.30 -0.79 0.03 -1.59 -0.10 0.00 0.00 175.22 173.07 2kkh s LYS 93 N -3.78 0.02 -0.57 0.44 -2.85 -1.26 -5.11 119.74 106.62 2kkh s LYS 93 Ca 0.03 0.09 -0.19 0.00 -1.00 0.00 0.00 55.97 54.89 2kkh s LYS 93 Cb 0.00 -0.06 0.09 0.00 -2.06 0.00 0.00 37.83 35.80 2kkh s LYS 93 CO -0.12 -0.05 0.70 -0.80 0.10 0.00 0.00 175.35 175.19 2kkh s ASN 94 N 0.34 6.19 -0.24 0.03 0.01 -1.26 -5.03 114.94 114.98 2kkh s ASN 94 Ca -0.03 -1.24 -0.20 0.00 -0.71 0.00 0.00 52.86 50.68 2kkh s ASN 94 Cb -0.04 -2.31 -0.02 0.00 0.41 0.00 0.00 41.25 39.29 2kkh s ASN 94 CO -0.01 -1.08 0.60 -0.75 -1.51 0.00 0.00 177.10 174.35 2kkh s LYS 95 N 2.79 4.12 0.00 -0.60 2.20 -1.26 -5.40 119.74 121.59 2kkh s LYS 95 Ca 0.13 0.51 0.00 0.00 -0.36 0.00 0.00 55.97 56.25 2kkh s LYS 95 Cb -0.22 -3.63 0.00 0.00 -1.51 0.00 0.00 37.83 32.46 2kkh s LYS 95 CO 0.08 -0.36 0.00 0.91 -0.36 0.00 0.00 175.35 175.62