#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 4.27 0.15 0.00 1.43 -1.26 -5.01 118.68 118.27 2kkh s LEU 3 Ca 0.00 2.07 -0.30 0.00 -1.03 0.00 0.00 54.13 54.87 2kkh s LEU 3 Cb 0.00 -4.02 -0.07 0.00 0.03 0.00 0.00 46.19 42.14 2kkh s LEU 3 CO 0.00 -0.35 1.03 -1.10 0.23 0.00 0.00 176.35 176.16 2kkh s GLN 4 N -2.16 4.66 0.00 1.70 -0.21 -1.26 -4.91 119.66 117.48 2kkh s GLN 4 Ca 0.53 1.58 0.00 0.00 0.02 0.00 0.00 55.36 57.50 2kkh s GLN 4 Cb -0.24 -3.32 0.00 0.00 1.00 0.00 0.00 33.01 30.45 2kkh s GLN 4 CO 0.31 0.17 0.70 -1.71 -2.12 0.00 0.00 175.29 172.64 2kkh n ASN 5 N 2.49 0.00 0.10 5.90 5.15 -1.26 -4.84 115.26 122.80 2kkh n ASN 5 Ca 0.02 -1.41 0.03 0.00 -0.60 0.00 0.00 54.58 52.61 2kkh n ASN 5 Cb 0.48 -0.08 0.40 0.00 -0.53 0.00 0.00 39.78 40.04 2kkh n ASN 5 CO 0.00 0.00 0.00 0.50 1.40 0.00 0.00 177.26 179.16 2kkh h LYS 6 N 0.00 0.28 -0.01 1.20 3.64 -2.03 -2.15 116.57 117.50 2kkh h LYS 6 Ca 0.00 -0.06 0.00 0.00 -1.27 0.00 0.00 60.65 59.33 2kkh h LYS 6 Cb 1.17 -0.04 -0.00 0.00 -0.41 0.00 0.00 32.23 32.94 2kkh h LYS 6 CO 0.00 0.37 0.55 1.05 -2.27 0.00 0.00 179.45 179.16 2kkh h GLU 7 N 0.27 0.00 -0.47 1.90 4.11 -2.01 0.58 114.58 118.96 2kkh h GLU 7 Ca 0.06 0.00 -0.09 0.00 0.07 0.00 0.00 59.36 59.40 2kkh h GLU 7 Cb 0.31 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.54 2kkh h GLU 7 CO 0.01 0.00 -0.07 0.93 0.07 0.00 0.00 179.01 179.96 2kkh h GLU 8 N 0.00 0.84 0.00 1.06 4.39 -1.79 -2.35 114.58 116.73 2kkh h GLU 8 Ca 0.01 -0.26 -0.03 0.00 0.34 0.00 0.00 59.36 59.41 2kkh h GLU 8 Cb 1.11 -0.08 -0.00 0.00 -0.10 0.00 0.00 28.75 29.68 2kkh h GLU 8 CO -0.00 0.88 -0.16 0.93 -1.16 0.00 0.00 179.01 179.50 2kkh h GLU 9 N 0.76 0.00 -5.19 2.33 4.39 -0.03 -3.48 114.58 113.37 2kkh h GLU 9 Ca 0.13 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.83 2kkh h GLU 9 Cb 0.56 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.21 2kkh h GLU 9 CO 0.03 0.16 -0.50 1.17 -1.16 0.00 0.00 179.01 178.71 2kkh n LYS 10 N -3.67 -2.36 -0.22 2.33 4.81 -0.89 -4.91 118.16 113.26 2kkh n LYS 10 Ca -0.02 2.10 -0.07 0.00 -0.87 0.00 0.00 58.31 59.46 2kkh n LYS 10 Cb 0.28 -5.53 0.03 0.00 0.02 0.00 0.00 35.03 29.84 2kkh n LYS 10 CO 0.00 0.00 0.00 -0.22 1.17 0.00 0.00 177.40 178.35 2kkh h LYS 11 N 1.98 0.86 -5.29 1.64 3.64 -1.85 -3.48 116.57 114.07 2kkh h LYS 11 Ca 0.00 -0.12 -0.00 0.00 -1.27 0.00 0.00 60.65 59.26 2kkh h LYS 11 Cb 0.92 -0.16 0.00 0.00 -0.41 0.00 0.00 32.23 32.58 2kkh h LYS 11 CO 0.19 0.69 -1.00 1.17 -2.27 0.00 0.00 179.45 178.23 2kkh n LYS 12 N -4.53 -3.14 -4.71 1.90 4.81 -1.26 -5.03 118.16 106.19 2kkh n LYS 12 Ca 0.04 2.57 -0.25 0.00 -0.87 0.00 0.00 58.31 59.80 2kkh n LYS 12 Cb 0.11 -4.89 -0.16 0.00 0.02 0.00 0.00 35.03 30.11 2kkh n LYS 12 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 2kkh s VAL 13 N -1.57 1.27 -0.58 3.15 0.11 -1.26 -5.04 120.40 116.48 2kkh s VAL 13 Ca 0.00 -0.61 0.01 0.00 -2.93 0.00 0.00 61.98 58.46 2kkh s VAL 13 Cb -0.00 -1.11 0.43 0.00 -1.53 0.00 0.00 36.38 34.17 2kkh s VAL 13 CO 0.70 0.37 1.71 0.29 -3.33 0.00 0.00 175.10 174.85 2kkh n LYS 14 N 3.35 3.02 -3.12 1.54 4.76 -1.26 -4.84 118.16 121.62 2kkh n LYS 14 Ca -0.19 -3.70 -0.41 0.00 -2.87 0.00 0.00 58.31 51.14 2kkh n LYS 14 Cb 0.53 -2.28 -0.01 0.00 -1.84 0.00 0.00 35.03 31.43 2kkh n LYS 14 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 2kkh n LYS 15 N -0.74 4.03 -3.08 1.97 5.02 -1.26 -5.03 118.16 119.08 2kkh n LYS 15 Ca 0.54 -4.56 -0.39 0.00 -2.02 0.00 0.00 58.31 51.87 2kkh n LYS 15 Cb 0.65 -2.47 -0.05 0.00 -0.02 0.00 0.00 35.03 33.13 2kkh n LYS 15 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 2kkh s LEU 16 N -2.56 4.44 -0.37 -0.35 2.01 -1.26 -4.30 118.68 116.29 2kkh s LEU 16 Ca 0.32 1.33 -0.08 0.00 0.01 0.00 0.00 54.13 55.71 2kkh s LEU 16 Cb 0.04 -3.10 0.05 0.00 0.01 0.00 0.00 46.19 43.20 2kkh s LEU 16 CO 0.06 0.06 0.17 -1.58 1.01 0.00 0.00 176.35 176.07 2kkh s GLN 17 N -0.15 2.62 0.26 1.70 2.00 -0.75 -4.98 119.66 120.36 2kkh s GLN 17 Ca 0.35 -1.27 -0.28 0.00 -2.00 0.00 0.00 55.36 52.16 2kkh s GLN 17 Cb -0.20 -3.59 -0.09 0.00 0.80 0.00 0.00 33.01 29.93 2kkh s GLN 17 CO 0.20 -0.77 0.93 0.15 -0.50 0.00 0.00 175.29 175.31 2kkh s LYS 18 N 1.42 4.75 0.07 1.67 1.02 -1.26 -4.03 119.74 123.37 2kkh s LYS 18 Ca 0.01 1.41 -0.12 0.00 0.02 0.00 0.00 55.97 57.29 2kkh s LYS 18 Cb -0.21 -3.12 0.01 0.00 -0.52 0.00 0.00 37.83 34.00 2kkh s LYS 18 CO 0.03 0.44 0.26 -1.54 -0.92 0.00 0.00 175.35 173.62 2kkh s SER 19 N -1.33 -0.03 -0.13 2.83 1.04 -1.24 -5.08 113.70 109.75 2kkh s SER 19 Ca 0.44 -0.39 0.02 0.00 0.48 0.00 0.00 55.95 56.49 2kkh s SER 19 Cb -0.23 0.35 -0.00 0.00 0.10 0.00 0.00 66.02 66.24 2kkh s SER 19 CO 0.29 -0.67 -0.18 -0.31 0.98 0.00 0.00 173.24 173.34 2kkh s TYR 20 N -3.16 2.71 -0.27 5.02 2.02 -1.26 -3.56 117.35 118.85 2kkh s TYR 20 Ca -0.01 -1.04 -0.05 0.00 -0.37 0.00 0.00 57.07 55.61 2kkh s TYR 20 Cb 0.01 -1.82 0.01 0.00 -0.40 0.00 0.00 41.96 39.76 2kkh s TYR 20 CO -0.07 -0.44 0.02 -0.06 -1.57 0.00 0.00 175.55 173.42 2kkh s PHE 21 N 0.62 3.10 -0.31 2.71 0.40 -1.07 -0.96 117.98 122.46 2kkh s PHE 21 Ca -0.10 -1.15 -0.26 0.00 -0.60 0.00 0.00 56.93 54.82 2kkh s PHE 21 Cb -0.16 -2.17 0.01 0.00 0.51 0.00 0.00 43.02 41.21 2kkh s PHE 21 CO 0.03 -0.62 0.94 -0.51 0.70 0.00 0.00 175.22 175.76 2kkh s ASP 22 N 1.44 6.81 -0.67 1.36 1.01 -0.20 -3.58 116.67 122.85 2kkh s ASP 22 Ca 0.02 0.88 -0.17 0.00 0.71 0.00 0.00 52.55 53.99 2kkh s ASP 22 Cb -0.17 -2.48 0.14 0.00 1.01 0.00 0.00 42.92 41.43 2kkh s ASP 22 CO -0.00 -0.74 0.71 -0.69 0.21 0.00 0.00 175.17 174.65 2kkh s VAL 23 N 3.30 5.12 0.17 -1.27 1.01 -1.26 -2.95 120.40 124.51 2kkh s VAL 23 Ca 0.39 -1.56 -0.12 0.00 0.00 0.00 0.00 61.98 60.69 2kkh s VAL 23 Cb -0.13 -4.47 0.06 0.00 0.00 0.00 0.00 36.38 31.84 2kkh s VAL 23 CO 0.13 -1.07 1.70 -0.07 0.00 0.00 0.00 175.10 175.79 2kkh h LEU 24 N 9.17 0.85 -3.61 3.92 -0.00 -1.71 -2.95 115.31 120.99 2kkh h LEU 24 Ca -0.15 -0.21 -0.12 0.00 -0.00 0.00 0.00 57.88 57.40 2kkh h LEU 24 Cb 1.07 -0.22 -0.04 0.00 -0.00 0.00 0.00 40.66 41.47 2kkh h LEU 24 CO 1.00 0.83 -0.22 0.61 -0.00 0.00 0.00 178.44 180.66 2kkh n GLY 25 N -0.71 2.82 3.72 0.83 0.00 0.18 -4.88 105.19 107.16 2kkh n GLY 25 Ca 0.03 -0.74 -0.39 0.00 0.00 0.00 0.00 46.02 44.92 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 5.09 -0.05 -0.61 1.10 -1.12 -4.90 121.20 121.27 2kkh s ILE 26 Ca 0.40 1.27 0.02 0.00 -0.51 0.00 0.00 60.65 61.83 2kkh s ILE 26 Cb 0.19 -3.96 0.01 0.00 0.15 0.00 0.00 42.46 38.86 2kkh s ILE 26 CO -0.00 0.28 -0.08 0.00 -2.11 0.00 0.00 174.94 173.03 2kkh n THR 29 N 0.00 0.00 0.28 0.00 5.66 -1.26 -4.46 114.28 114.50 2kkh n THR 29 Ca 0.00 -0.31 0.16 0.00 -3.05 0.00 0.00 64.05 60.85 2kkh n THR 29 Cb 0.00 1.03 0.80 0.00 -1.55 0.00 0.00 70.33 70.62 2kkh n THR 29 CO 0.00 0.00 0.00 -1.28 -3.05 0.00 0.00 175.07 170.74 2kkh h SER 30 N 0.31 0.00 -0.14 1.09 0.87 -2.06 0.09 113.55 113.72 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 0.26 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.22 2kkh h SER 30 CO 0.00 0.00 0.00 -0.62 -0.53 0.00 0.00 176.83 175.68 2kkh n GLU 31 N -2.68 1.61 0.33 2.24 4.71 -1.26 -4.16 120.64 121.42 2kkh n GLU 31 Ca -0.01 -0.91 -0.17 0.00 -0.01 0.00 0.00 57.16 56.05 2kkh n GLU 31 Cb 0.13 -1.38 -0.09 0.00 -1.01 0.00 0.00 31.44 29.10 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 1.85 0.39 -0.24 2.62 2.07 -1.28 -2.20 116.25 119.46 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 0.41 0.39 -0.01 0.00 -1.52 0.00 0.00 31.29 30.55 2kkh h VAL 32 CO 0.00 0.00 0.16 1.55 0.02 0.00 0.00 177.57 179.30 2kkh h PRO 33 N -0.81 0.15 -0.33 1.57 0.13 -1.80 -2.12 132.00 128.79 2kkh h PRO 33 Ca -0.08 -0.01 -0.05 0.00 -0.87 0.00 0.00 66.00 65.00 2kkh h PRO 33 Cb 0.63 -0.03 -0.01 0.00 0.13 0.00 0.00 31.00 31.72 2kkh h PRO 33 CO 0.12 0.10 0.02 0.82 -0.23 0.00 0.00 178.00 178.83 2kkh h ILE 34 N 0.15 1.25 -0.41 -3.56 1.08 -1.72 -0.68 117.51 113.62 2kkh h ILE 34 Ca 0.10 -0.90 -0.04 0.00 -0.39 0.00 0.00 64.86 63.64 2kkh h ILE 34 Cb 0.22 1.19 -0.02 0.00 -3.07 0.00 0.00 36.82 35.15 2kkh h ILE 34 CO -0.02 0.30 0.11 0.40 -0.69 0.00 0.00 178.15 178.25 2kkh h ILE 35 N 0.38 1.23 -0.32 -0.67 2.04 -0.78 -2.63 117.51 116.75 2kkh h ILE 35 Ca 0.10 -0.76 -0.04 0.00 1.00 0.00 0.00 64.86 65.15 2kkh h ILE 35 Cb 0.40 0.94 -0.02 0.00 -0.74 0.00 0.00 36.82 37.40 2kkh h ILE 35 CO 0.01 0.27 0.01 -0.33 0.00 0.00 0.00 178.15 178.11 2kkh h GLU 36 N 0.53 0.49 -0.72 2.37 5.08 -1.33 -2.31 114.58 118.67 2kkh h GLU 36 Ca 0.13 -0.09 -0.04 0.00 -1.00 0.00 0.00 59.36 58.35 2kkh h GLU 36 Cb 0.29 -0.08 -0.03 0.00 0.50 0.00 0.00 28.75 29.43 2kkh h GLU 36 CO -0.00 0.50 0.28 -0.91 -1.00 0.00 0.00 179.01 177.88 2kkh h ASN 37 N 0.47 0.99 -0.44 1.42 -0.26 -0.79 -1.62 115.58 115.35 2kkh h ASN 37 Ca 0.10 -0.15 -0.03 0.00 -0.56 0.00 0.00 56.30 55.67 2kkh h ASN 37 Cb 0.29 -0.26 -0.02 0.00 -1.06 0.00 0.00 38.32 37.27 2kkh h ASN 37 CO 0.01 0.89 0.17 0.40 -1.06 0.00 0.00 177.43 177.83 2kkh h ILE 38 N 1.05 1.20 -0.72 2.81 1.08 -1.07 -2.53 117.51 119.33 2kkh h ILE 38 Ca 0.24 -0.64 -0.05 0.00 -0.39 0.00 0.00 64.86 64.02 2kkh h ILE 38 Cb 0.21 0.80 -0.03 0.00 -3.07 0.00 0.00 36.82 34.73 2kkh h ILE 38 CO -0.02 0.23 0.26 -0.07 -0.69 0.00 0.00 178.15 177.86 2kkh h LEU 39 N 0.57 1.02 -1.08 1.44 4.07 -1.31 -2.41 115.31 117.60 2kkh h LEU 39 Ca 0.15 -0.17 0.06 0.00 0.08 0.00 0.00 57.88 58.00 2kkh h LEU 39 Cb 0.20 -0.26 -0.06 0.00 1.08 0.00 0.00 40.66 41.62 2kkh h LEU 39 CO -0.01 0.92 0.62 0.50 -1.08 0.00 0.00 178.44 179.39 2kkh h LYS 40 N 1.06 1.08 -0.33 1.13 3.64 -0.97 -0.29 116.57 121.89 2kkh h LYS 40 Ca 0.24 -0.07 -0.02 0.00 -1.27 0.00 0.00 60.65 59.54 2kkh h LYS 40 Cb 0.25 -0.24 -0.02 0.00 -0.41 0.00 0.00 32.23 31.81 2kkh h LYS 40 CO -0.01 0.72 0.13 0.77 -2.27 0.00 0.00 179.45 178.78 2kkh h SER 41 N 1.12 0.42 -3.99 4.20 0.02 -1.03 -3.43 113.55 110.86 2kkh h SER 41 Ca 0.41 -0.04 -0.50 0.00 -0.84 0.00 0.00 61.79 60.82 2kkh h SER 41 Cb 0.16 -0.11 0.04 0.00 0.14 0.00 0.00 62.40 62.64 2kkh h SER 41 CO -0.15 0.39 0.45 -0.76 -1.14 0.00 0.00 176.83 175.62 2kkh s LEU 42 N -9.25 4.07 -0.33 5.07 1.43 -0.12 -5.02 118.68 114.52 2kkh s LEU 42 Ca -0.07 2.19 -0.07 0.00 -1.03 0.00 0.00 54.13 55.15 2kkh s LEU 42 Cb 0.17 -4.22 0.03 0.00 0.03 0.00 0.00 46.19 42.20 2kkh s LEU 42 CO 0.74 -0.73 0.10 -0.62 0.23 0.00 0.00 176.35 176.06 2kkh s ASP 43 N -1.45 5.26 0.00 2.29 -1.08 -1.26 -4.44 116.67 115.98 2kkh s ASP 43 Ca 0.61 -1.02 0.00 0.00 -0.52 0.00 0.00 52.55 51.62 2kkh s ASP 43 Cb -0.26 -1.87 0.00 0.00 -1.46 0.00 0.00 42.92 39.33 2kkh s ASP 43 CO 0.31 -0.29 0.00 0.61 0.52 0.00 0.00 175.17 176.33 2kkh n GLY 44 N 4.83 0.83 3.72 2.66 0.00 -1.26 -4.52 105.19 111.46 2kkh n GLY 44 Ca -0.13 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.47 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 4.07 -0.24 1.61 -7.23 -1.26 -3.18 120.40 114.16 2kkh s VAL 45 Ca 0.00 1.61 -0.15 0.00 -1.81 0.00 0.00 61.98 61.63 2kkh s VAL 45 Cb 0.00 -4.03 -0.16 0.00 0.56 0.00 0.00 36.38 32.75 2kkh s VAL 45 CO 0.00 0.20 -0.07 0.29 -0.31 0.00 0.00 175.10 175.21 2kkh n LYS 46 N 3.20 0.60 -3.56 4.82 4.76 0.54 -4.99 118.16 123.54 2kkh n LYS 46 Ca 0.06 0.38 -0.12 0.00 -2.87 0.00 0.00 58.31 55.75 2kkh n LYS 46 Cb 0.47 -1.61 -0.04 0.00 -1.84 0.00 0.00 35.03 32.00 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 -2.46 1.10 0.14 1.97 -1.05 -1.20 -5.02 118.70 112.19 2kkh s GLU 47 Ca -0.33 -0.44 -0.21 0.00 -0.15 0.00 0.00 54.97 53.84 2kkh s GLU 47 Cb 0.10 0.50 0.06 0.00 -0.44 0.00 0.00 34.13 34.35 2kkh s GLU 47 CO 0.56 -0.43 0.55 1.52 0.95 0.00 0.00 175.26 178.41 2kkh s TYR 48 N -3.17 -0.45 -0.06 4.83 -0.85 -1.26 -0.12 117.35 116.26 2kkh s TYR 48 Ca -0.01 0.24 -0.03 0.00 -0.52 0.00 0.00 57.07 56.74 2kkh s TYR 48 Cb 0.00 0.48 0.03 0.00 0.38 0.00 0.00 41.96 42.84 2kkh s TYR 48 CO -0.08 -0.80 0.13 0.45 -1.52 0.00 0.00 175.55 173.73 2kkh s SER 49 N -2.72 -0.11 -0.32 -0.18 0.15 0.03 -5.00 113.70 105.55 2kkh s SER 49 Ca 0.01 0.27 -0.11 0.00 0.70 0.00 0.00 55.95 56.82 2kkh s SER 49 Cb -0.00 0.21 -0.02 0.00 -1.71 0.00 0.00 66.02 64.50 2kkh s SER 49 CO -0.12 -0.10 0.19 -0.69 1.20 0.00 0.00 173.24 173.72 2kkh s VAL 50 N 0.68 5.00 -0.43 4.45 1.01 -1.26 -2.52 120.40 127.34 2kkh s VAL 50 Ca -0.05 -0.23 -0.03 0.00 0.00 0.00 0.00 61.98 61.67 2kkh s VAL 50 Cb -0.07 -3.53 0.12 0.00 0.00 0.00 0.00 36.38 32.90 2kkh s VAL 50 CO -0.03 0.07 0.23 -0.63 0.00 0.00 0.00 175.10 174.73 2kkh s ILE 51 N 1.68 3.29 0.10 2.22 1.01 -1.02 -4.94 121.20 123.55 2kkh s ILE 51 Ca 0.06 -2.17 -0.12 0.00 0.00 0.00 0.00 60.65 58.41 2kkh s ILE 51 Cb -0.17 -3.25 -0.18 0.00 0.01 0.00 0.00 42.46 38.87 2kkh s ILE 51 CO 0.09 -0.71 1.27 0.58 0.00 0.00 0.00 174.94 176.17 2kkh h VAL 52 N 6.25 1.28 -0.54 2.92 2.07 -1.95 -0.57 116.25 125.71 2kkh h VAL 52 Ca -0.11 -2.08 0.14 0.00 0.82 0.00 0.00 66.70 65.46 2kkh h VAL 52 Cb 1.03 2.12 -0.03 0.00 -1.52 0.00 0.00 31.29 32.90 2kkh h VAL 52 CO 0.70 0.65 0.38 -0.65 0.02 0.00 0.00 177.57 178.67 2kkh h PRO 53 N 0.48 0.11 -0.07 1.57 0.11 -1.96 -0.93 132.00 131.32 2kkh h PRO 53 Ca -0.08 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 66.02 2kkh h PRO 53 Cb 1.51 -0.03 0.00 0.00 0.11 0.00 0.00 31.00 32.59 2kkh h PRO 53 CO 0.17 0.08 0.00 -1.13 -0.21 0.00 0.00 178.00 176.91 2kkh n SER 54 N -4.42 2.02 -3.53 -2.05 3.41 -1.22 -4.98 113.62 102.85 2kkh n SER 54 Ca 0.10 -1.53 -0.26 0.00 -0.26 0.00 0.00 58.87 56.92 2kkh n SER 54 Cb 0.53 -0.04 -0.00 0.00 -0.26 0.00 0.00 64.21 64.44 2kkh n SER 54 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 2kkh n ARG 55 N 0.51 -3.53 -4.99 4.33 1.74 -0.33 -4.94 116.66 109.45 2kkh n ARG 55 Ca 0.07 0.47 -0.29 0.00 -0.77 0.00 0.00 57.85 57.33 2kkh n ARG 55 Cb 0.28 -5.20 -0.16 0.00 -1.02 0.00 0.00 32.46 26.36 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 -3.01 1.68 -0.11 0.55 2.01 -0.55 -4.54 115.64 111.67 2kkh s THR 56 Ca 0.47 -0.83 0.01 0.00 0.31 0.00 0.00 61.69 61.65 2kkh s THR 56 Cb -0.25 -1.45 -0.02 0.00 0.01 0.00 0.00 72.50 70.79 2kkh s THR 56 CO 0.58 0.48 -0.12 -0.69 -0.69 0.00 0.00 174.62 174.18 2kkh s VAL 57 N 0.17 3.17 -0.08 3.82 1.01 -1.23 -2.42 120.40 124.83 2kkh s VAL 57 Ca -0.09 -0.64 0.03 0.00 0.00 0.00 0.00 61.98 61.28 2kkh s VAL 57 Cb -0.14 -2.31 0.01 0.00 0.00 0.00 0.00 36.38 33.93 2kkh s VAL 57 CO 0.04 0.54 -0.17 -0.51 0.00 0.00 0.00 175.10 175.00 2kkh s ILE 58 N 0.01 1.52 -0.05 2.22 2.07 -1.05 -2.61 121.20 123.31 2kkh s ILE 58 Ca -0.04 -0.71 -0.03 0.00 -1.41 0.00 0.00 60.65 58.47 2kkh s ILE 58 Cb -0.14 -1.34 0.03 0.00 0.13 0.00 0.00 42.46 41.14 2kkh s ILE 58 CO 0.04 0.44 0.11 0.54 -1.91 0.00 0.00 174.94 174.16 2kkh s VAL 59 N 0.47 -0.04 -0.23 4.00 0.11 -1.23 -0.79 120.40 122.69 2kkh s VAL 59 Ca -0.15 0.14 -0.07 0.00 -2.93 0.00 0.00 61.98 58.96 2kkh s VAL 59 Cb -0.16 -0.19 -0.03 0.00 -1.53 0.00 0.00 36.38 34.47 2kkh s VAL 59 CO 0.06 0.06 0.07 -0.69 -3.33 0.00 0.00 175.10 171.26 2kkh s VAL 60 N 0.84 4.49 0.15 2.04 1.01 0.82 -3.72 120.40 126.03 2kkh s VAL 60 Ca -0.06 -0.12 -0.11 0.00 0.00 0.00 0.00 61.98 61.68 2kkh s VAL 60 Cb -0.09 -3.07 0.01 0.00 0.00 0.00 0.00 36.38 33.22 2kkh s VAL 60 CO -0.04 0.38 0.32 -1.38 0.00 0.00 0.00 175.10 174.38 2kkh s HIS 61 N 1.20 0.17 -0.28 5.22 -3.43 -1.26 -0.34 115.29 116.58 2kkh s HIS 61 Ca 0.05 -0.54 -0.24 0.00 -0.80 0.00 0.00 55.06 53.52 2kkh s HIS 61 Cb -0.14 0.06 -0.00 0.00 -1.43 0.00 0.00 32.58 31.07 2kkh s HIS 61 CO 0.03 -0.71 0.83 0.34 -2.00 0.00 0.00 174.74 173.24 2kkh s ASP 62 N -2.91 6.77 0.65 7.38 -1.08 -1.19 -1.81 116.67 124.48 2kkh s ASP 62 Ca 0.11 0.87 0.35 0.00 -0.52 0.00 0.00 52.55 53.37 2kkh s ASP 62 Cb 0.03 -2.43 1.94 0.00 -1.46 0.00 0.00 42.92 41.00 2kkh s ASP 62 CO -0.05 -0.59 2.13 0.77 0.52 0.00 0.00 175.17 177.95 2kkh h SER 63 N 7.91 0.00 0.08 -0.34 4.64 -1.74 0.14 113.55 124.24 2kkh h SER 63 Ca -0.23 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 61.08 2kkh h SER 63 Cb 1.09 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.18 2kkh h SER 63 CO 0.89 0.00 -0.04 -0.07 -0.87 0.00 0.00 176.83 176.74 2kkh h LEU 64 N 0.00 -0.09 -0.42 5.97 3.38 -1.90 -3.36 115.31 118.88 2kkh h LEU 64 Ca 0.02 -0.41 -0.05 0.00 0.09 0.00 0.00 57.88 57.52 2kkh h LEU 64 Cb 0.39 0.02 -0.02 0.00 0.09 0.00 0.00 40.66 41.15 2kkh h LEU 64 CO -0.00 0.56 0.07 -0.07 0.09 0.00 0.00 178.44 179.09 2kkh h LEU 65 N -0.95 0.67 -7.53 1.67 3.38 -1.74 -3.44 115.31 107.37 2kkh h LEU 65 Ca -0.01 -0.26 -0.17 0.00 0.09 0.00 0.00 57.88 57.53 2kkh h LEU 65 Cb 0.50 -0.18 -0.25 0.00 0.09 0.00 0.00 40.66 40.82 2kkh h LEU 65 CO 0.02 0.76 -0.46 -0.51 0.09 0.00 0.00 178.44 178.34 2kkh s ILE 66 N -5.19 0.01 0.29 1.22 2.07 0.41 -4.94 121.20 115.07 2kkh s ILE 66 Ca -0.13 -0.07 0.06 0.00 -1.41 0.00 0.00 60.65 59.10 2kkh s ILE 66 Cb 0.10 -0.33 -0.02 0.00 0.13 0.00 0.00 42.46 42.35 2kkh s ILE 66 CO 0.78 -0.04 0.42 -0.94 -1.91 0.00 0.00 174.94 173.25 2kkh s SER 67 N -0.05 6.09 0.36 4.50 1.04 -1.26 -3.40 113.70 120.99 2kkh s SER 67 Ca -0.02 -0.09 0.08 0.00 0.48 0.00 0.00 55.95 56.40 2kkh s SER 67 Cb -0.02 -1.49 0.79 0.00 0.10 0.00 0.00 66.02 65.40 2kkh s SER 67 CO 0.01 -0.28 1.92 -0.65 0.98 0.00 0.00 173.24 175.22 2kkh h PRO 68 N 1.02 0.69 -0.95 4.02 0.11 -1.95 -1.76 132.00 133.20 2kkh h PRO 68 Ca -0.48 -0.04 0.03 0.00 0.11 0.00 0.00 66.00 65.61 2kkh h PRO 68 Cb 1.25 -0.16 -0.05 0.00 0.11 0.00 0.00 31.00 32.15 2kkh h PRO 68 CO 0.56 0.46 0.62 0.74 -0.21 0.00 0.00 178.00 180.17 2kkh h PHE 69 N 0.71 1.16 -0.54 0.65 0.04 -1.99 -0.78 116.94 116.21 2kkh h PHE 69 Ca 0.37 0.03 -0.02 0.00 2.80 0.00 0.00 57.97 61.14 2kkh h PHE 69 Cb 0.46 -0.39 -0.02 0.00 2.20 0.00 0.00 35.95 38.20 2kkh h PHE 69 CO -0.00 0.69 0.24 0.37 -0.60 0.00 0.00 178.31 179.02 2kkh h GLN 70 N 1.22 0.78 -0.44 1.51 -0.00 -1.72 0.13 115.11 116.60 2kkh h GLN 70 Ca 0.37 -0.13 -0.03 0.00 -0.00 0.00 0.00 58.65 58.86 2kkh h GLN 70 Cb -0.04 -0.14 -0.02 0.00 0.00 0.00 0.00 27.48 27.28 2kkh h GLN 70 CO -0.10 0.66 0.14 0.82 0.00 0.00 0.00 178.83 180.35 2kkh h ILE 71 N 0.72 1.22 -0.62 2.39 2.04 -1.32 -1.32 117.51 120.63 2kkh h ILE 71 Ca 0.18 -0.72 -0.08 0.00 1.00 0.00 0.00 64.86 65.24 2kkh h ILE 71 Cb 0.15 0.87 -0.02 0.00 -0.74 0.00 0.00 36.82 37.07 2kkh h ILE 71 CO -0.02 0.26 0.07 0.00 0.00 0.00 0.00 178.15 178.46 2kkh h ALA 72 N 0.99 0.94 -0.61 1.87 0.00 -0.92 -2.71 119.26 118.83 2kkh h ALA 72 Ca 0.14 -0.28 -0.06 0.00 0.00 0.00 0.00 54.91 54.71 2kkh h ALA 72 Cb 0.26 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.78 2kkh h ALA 72 CO -0.01 0.65 0.13 -0.22 0.00 0.00 0.00 179.25 179.80 2kkh h LYS 73 N 0.97 0.96 -0.74 0.00 1.63 -0.50 -2.16 116.57 116.73 2kkh h LYS 73 Ca 0.19 -0.22 -0.02 0.00 -0.85 0.00 0.00 60.65 59.75 2kkh h LYS 73 Cb 0.47 -0.13 -0.03 0.00 -0.60 0.00 0.00 32.23 31.93 2kkh h LYS 73 CO 0.02 0.87 0.41 0.00 -3.45 0.00 0.00 179.45 177.29 2kkh h ALA 74 N 1.22 0.95 -0.69 5.00 0.00 -0.95 -2.51 119.26 122.28 2kkh h ALA 74 Ca 0.19 -0.12 -0.07 0.00 0.00 0.00 0.00 54.91 54.92 2kkh h ALA 74 Cb 0.35 -0.30 -0.03 0.00 0.00 0.00 0.00 17.79 17.82 2kkh h ALA 74 CO 0.00 0.47 0.17 -0.07 0.00 0.00 0.00 179.25 179.82 2kkh h LEU 75 N 1.03 1.05 -2.23 0.00 3.38 -1.18 -2.15 115.31 115.21 2kkh h LEU 75 Ca 0.26 -0.23 0.05 0.00 0.09 0.00 0.00 57.88 58.05 2kkh h LEU 75 Cb 0.04 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.51 2kkh h LEU 75 CO -0.04 1.01 0.22 0.78 0.09 0.00 0.00 178.44 180.50 2kkh h ASN 76 N 1.04 0.00 -0.74 -0.43 2.35 -0.95 -0.60 115.58 116.26 2kkh h ASN 76 Ca 0.22 0.00 0.19 0.00 -0.55 0.00 0.00 56.30 56.15 2kkh h ASN 76 Cb 0.37 0.00 -0.04 0.00 0.05 0.00 0.00 38.32 38.70 2kkh h ASN 76 CO 0.00 0.00 0.51 -0.33 -1.65 0.00 0.00 177.43 175.96 2kkh h GLU 77 N 0.00 0.17 -0.01 0.81 4.39 -1.22 1.06 114.58 119.78 2kkh h GLU 77 Ca 0.08 -0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.77 2kkh h GLU 77 Cb 0.53 -0.04 0.00 0.00 -0.10 0.00 0.00 28.75 29.14 2kkh h GLU 77 CO -0.00 0.11 -0.02 0.00 -1.16 0.00 0.00 179.01 177.94 2kkh n ALA 78 N -2.61 2.66 -3.68 3.43 0.00 -0.23 -4.92 120.51 115.15 2kkh n ALA 78 Ca 0.15 -0.30 -0.22 0.00 0.00 0.00 0.00 53.44 53.07 2kkh n ALA 78 Cb 0.69 -1.36 0.04 0.00 0.00 0.00 0.00 19.45 18.82 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 -0.56 -5.28 -0.10 0.00 1.74 0.37 -4.89 116.66 107.94 2kkh n ARG 79 Ca 0.20 0.65 0.04 0.00 -0.77 0.00 0.00 57.85 57.98 2kkh n ARG 79 Cb 0.23 -5.32 0.09 0.00 -1.02 0.00 0.00 32.46 26.45 2kkh n ARG 79 CO 0.00 0.00 0.00 1.47 -1.52 0.00 0.00 177.63 177.58 2kkh n LEU 80 N -4.31 2.47 -2.26 0.55 -0.00 -1.26 -5.05 117.00 107.14 2kkh n LEU 80 Ca -0.26 -1.84 0.00 0.00 -0.00 0.00 0.00 56.01 53.91 2kkh n LEU 80 Cb 0.66 -0.13 0.00 0.00 -0.00 0.00 0.00 43.42 43.95 2kkh n LEU 80 CO 0.68 0.60 -0.49 1.21 -0.00 0.00 0.00 177.39 179.40 2kkh n GLU 81 N 0.23 -5.40 -3.81 1.47 4.07 -1.26 -0.65 120.64 115.29 2kkh n GLU 81 Ca 0.07 3.86 -0.12 0.00 -0.06 0.00 0.00 57.16 60.91 2kkh n GLU 81 Cb 0.34 -4.55 -0.11 0.00 -0.06 0.00 0.00 31.44 27.07 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 -0.56 -0.52 0.24 4.31 0.00 -1.26 -2.93 121.76 121.03 2kkh s ALA 82 Ca 0.00 0.35 -0.12 0.00 0.00 0.00 0.00 51.96 52.18 2kkh s ALA 82 Cb 0.00 -0.15 -0.00 0.00 0.00 0.00 0.00 23.12 22.96 2kkh s ALA 82 CO 0.00 -0.16 0.45 0.54 0.00 0.00 0.00 175.76 176.59 2kkh s ASN 83 N -0.58 -0.08 -0.28 0.00 6.03 -1.15 -4.92 114.94 113.96 2kkh s ASN 83 Ca -0.07 -0.93 -0.16 0.00 -1.03 0.00 0.00 52.86 50.68 2kkh s ASN 83 Cb -0.04 0.57 -0.03 0.00 -3.03 0.00 0.00 41.25 38.72 2kkh s ASN 83 CO 0.01 -1.11 0.43 -0.69 -2.03 0.00 0.00 177.10 173.71 2kkh s VAL 84 N -4.01 5.13 -0.00 3.54 1.01 -1.26 -1.03 120.40 123.77 2kkh s VAL 84 Ca 0.22 0.61 -0.00 0.00 0.00 0.00 0.00 61.98 62.81 2kkh s VAL 84 Cb -0.00 -3.77 0.00 0.00 0.00 0.00 0.00 36.38 32.61 2kkh s VAL 84 CO 0.08 0.09 0.00 -1.14 0.00 0.00 0.00 175.10 174.13 2kkh n ARG 85 N 5.43 -0.89 -1.99 2.72 0.00 -0.13 -4.81 116.66 116.99 2kkh n ARG 85 Ca -0.07 1.06 -0.40 0.00 -0.00 0.00 0.00 57.85 58.44 2kkh n ARG 85 Cb 0.50 -0.90 -0.00 0.00 0.00 0.00 0.00 32.46 32.06 2kkh n ARG 85 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.63 178.17 2kkh s VAL 86 N -0.41 2.49 -0.16 5.15 0.11 -1.26 -4.87 120.40 121.45 2kkh s VAL 86 Ca -0.00 0.44 -0.31 0.00 -2.93 0.00 0.00 61.98 59.18 2kkh s VAL 86 Cb 0.00 -3.26 -0.08 0.00 -1.53 0.00 0.00 36.38 31.51 2kkh s VAL 86 CO 0.00 0.07 2.10 0.59 -3.33 0.00 0.00 175.10 174.53 2kkh n ASN 87 N 0.12 3.32 0.00 3.54 5.03 -1.26 -4.85 115.26 121.16 2kkh n ASN 87 Ca 0.04 0.54 0.00 0.00 0.87 0.00 0.00 54.58 56.02 2kkh n ASN 87 Cb 0.43 -1.47 0.00 0.00 -1.02 0.00 0.00 39.78 37.72 2kkh n ASN 87 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 2kkh n GLY 88 N 5.36 2.73 2.87 7.41 0.00 -1.26 -5.05 105.19 117.24 2kkh n GLY 88 Ca 0.28 0.04 -0.42 0.00 0.00 0.00 0.00 46.02 45.92 2kkh n GLY 88 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 2kkh n GLU 89 N -0.25 4.50 -1.82 1.61 0.28 -1.26 -5.01 120.64 118.68 2kkh n GLU 89 Ca 0.00 -4.29 -0.42 0.00 -0.16 0.00 0.00 57.16 52.29 2kkh n GLU 89 Cb 0.00 -2.59 -0.03 0.00 1.43 0.00 0.00 31.44 30.25 2kkh n GLU 89 CO 0.00 0.00 0.00 0.99 -0.16 0.00 0.00 177.13 177.96 2kkh s THR 90 N -2.33 2.29 0.03 3.84 2.01 -1.26 -4.99 115.64 115.23 2kkh s THR 90 Ca 0.36 0.21 -0.20 0.00 0.31 0.00 0.00 61.69 62.37 2kkh s THR 90 Cb 0.09 -3.14 0.04 0.00 0.01 0.00 0.00 72.50 69.51 2kkh s THR 90 CO 0.03 0.02 0.46 -0.44 -0.69 0.00 0.00 174.62 174.00 2kkh s SER 91 N 1.14 -0.36 -0.94 3.53 0.01 -1.26 -5.10 113.70 110.71 2kkh s SER 91 Ca 0.72 0.14 -0.19 0.00 1.31 0.00 0.00 55.95 57.93 2kkh s SER 91 Cb -0.47 0.45 0.12 0.00 0.21 0.00 0.00 66.02 66.33 2kkh s SER 91 CO 0.32 -0.65 1.17 -0.36 0.41 0.00 0.00 173.24 174.13 2kkh s PHE 92 N -2.20 3.06 0.19 2.43 0.08 -1.26 -4.85 117.98 115.43 2kkh s PHE 92 Ca -0.07 -1.34 -0.10 0.00 0.12 0.00 0.00 56.93 55.54 2kkh s PHE 92 Cb -0.01 -4.33 0.11 0.00 -0.57 0.00 0.00 43.02 38.22 2kkh s PHE 92 CO -0.00 -1.54 1.76 0.87 -0.10 0.00 0.00 175.22 176.21 2kkh h LYS 93 N 8.91 1.00 -5.64 0.44 1.79 -2.00 -3.42 116.57 117.65 2kkh h LYS 93 Ca 0.16 -0.16 -0.66 0.00 -2.18 0.00 0.00 60.65 57.81 2kkh h LYS 93 Cb 1.02 -0.17 -0.08 0.00 -1.58 0.00 0.00 32.23 31.42 2kkh h LYS 93 CO 1.15 0.81 -0.50 -0.80 -1.08 0.00 0.00 179.45 179.03 2kkh s ASN 94 N -6.15 6.23 0.31 0.86 0.01 -1.26 -5.08 114.94 109.86 2kkh s ASN 94 Ca -0.13 0.41 -0.27 0.00 -0.71 0.00 0.00 52.86 52.16 2kkh s ASN 94 Cb 0.14 -2.00 -0.09 0.00 0.41 0.00 0.00 41.25 39.70 2kkh s ASN 94 CO 0.81 0.38 0.99 -0.54 -1.51 0.00 0.00 177.10 177.23 2kkh s LYS 95 N -0.88 4.58 0.00 -0.60 1.02 -1.26 -5.22 119.74 117.37 2kkh s LYS 95 Ca 0.14 1.48 0.08 0.00 0.02 0.00 0.00 55.97 57.69 2kkh s LYS 95 Cb -0.12 -2.92 0.46 0.00 -0.52 0.00 0.00 37.83 34.73 2kkh s LYS 95 CO 0.03 0.24 0.92 1.87 -0.92 0.00 0.00 175.35 177.49