#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 4.44 -0.32 0.00 1.98 -1.26 -5.05 118.68 118.47 2kkh s LEU 3 Ca 0.00 -0.29 -0.15 0.00 -2.89 0.00 0.00 54.13 50.80 2kkh s LEU 3 Cb 0.00 -2.24 -0.02 0.00 0.66 0.00 0.00 46.19 44.59 2kkh s LEU 3 CO 0.00 -0.27 0.35 -1.58 -1.89 0.00 0.00 176.35 172.95 2kkh s GLN 4 N 1.87 3.68 -0.29 1.98 0.74 -1.26 -5.05 119.66 121.34 2kkh s GLN 4 Ca 0.09 -0.33 -0.21 0.00 0.05 0.00 0.00 55.36 54.96 2kkh s GLN 4 Cb -0.17 -3.76 -0.01 0.00 1.10 0.00 0.00 33.01 30.17 2kkh s GLN 4 CO 0.11 -0.45 0.65 -0.80 -0.55 0.00 0.00 175.29 174.26 2kkh s ASN 5 N 1.72 6.55 0.34 6.67 0.02 -1.26 -4.94 114.94 124.05 2kkh s ASN 5 Ca 0.12 0.57 0.08 0.00 -1.02 0.00 0.00 52.86 52.61 2kkh s ASN 5 Cb -0.16 -2.35 0.62 0.00 0.02 0.00 0.00 41.25 39.38 2kkh s ASN 5 CO 0.11 -0.46 1.82 0.50 0.02 0.00 0.00 177.10 179.09 2kkh h LYS 6 N 8.06 0.26 -0.75 -0.60 3.64 -2.01 -2.74 116.57 122.43 2kkh h LYS 6 Ca -0.26 -0.08 0.22 0.00 -1.27 0.00 0.00 60.65 59.25 2kkh h LYS 6 Cb 1.12 -0.02 -0.03 0.00 -0.41 0.00 0.00 32.23 32.88 2kkh h LYS 6 CO 0.80 0.50 0.57 0.93 -2.27 0.00 0.00 179.45 179.98 2kkh h GLU 7 N 0.24 0.00 0.00 1.90 3.07 -1.92 0.77 114.58 118.64 2kkh h GLU 7 Ca 0.04 0.00 -0.00 0.00 -0.50 0.00 0.00 59.36 58.89 2kkh h GLU 7 Cb 0.57 0.00 -0.00 0.00 -0.84 0.00 0.00 28.75 28.48 2kkh h GLU 7 CO 0.04 0.00 -0.02 0.93 -1.40 0.00 0.00 179.01 178.56 2kkh h GLU 8 N 0.00 0.00 -0.96 2.33 3.07 -1.91 -2.49 114.58 114.62 2kkh h GLU 8 Ca 0.36 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.22 2kkh h GLU 8 Cb 1.50 0.00 -0.05 0.00 -0.84 0.00 0.00 28.75 29.36 2kkh h GLU 8 CO -0.00 0.02 0.62 0.93 -1.40 0.00 0.00 179.01 179.17 2kkh h GLU 9 N 0.00 1.27 -3.73 2.33 4.39 0.39 -3.43 114.58 115.81 2kkh h GLU 9 Ca -0.00 -0.09 -0.24 0.00 0.34 0.00 0.00 59.36 59.38 2kkh h GLU 9 Cb 0.27 -0.28 -0.28 0.00 -0.10 0.00 0.00 28.75 28.36 2kkh h GLU 9 CO 0.00 0.86 -0.72 -1.59 -1.16 0.00 0.00 179.01 176.40 2kkh s LYS 10 N -6.03 0.01 0.20 2.33 -2.85 -0.94 -5.04 119.74 107.41 2kkh s LYS 10 Ca -0.13 0.01 -0.09 0.00 -1.00 0.00 0.00 55.97 54.75 2kkh s LYS 10 Cb 0.18 -0.02 0.14 0.00 -2.06 0.00 0.00 37.83 36.06 2kkh s LYS 10 CO 0.82 -0.01 1.79 0.87 0.10 0.00 0.00 175.35 178.92 2kkh h LYS 11 N 6.20 1.07 -4.72 1.78 1.57 -1.83 -3.46 116.57 117.19 2kkh h LYS 11 Ca -0.25 -0.17 0.00 0.00 -1.87 0.00 0.00 60.65 58.36 2kkh h LYS 11 Cb 1.21 -0.19 -0.02 0.00 0.08 0.00 0.00 32.23 33.31 2kkh h LYS 11 CO 0.51 0.85 -0.91 1.17 -0.57 0.00 0.00 179.45 180.49 2kkh n LYS 12 N -4.39 -4.30 -2.38 3.15 4.81 -1.26 -4.87 118.16 108.91 2kkh n LYS 12 Ca 0.06 3.14 -0.41 0.00 -0.87 0.00 0.00 58.31 60.23 2kkh n LYS 12 Cb 0.14 -4.09 -0.03 0.00 0.02 0.00 0.00 35.03 31.07 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 -0.51 3.55 0.00 3.15 -7.23 -1.26 -4.98 120.40 113.12 2kkh s VAL 13 Ca -0.04 1.33 0.00 0.00 -1.81 0.00 0.00 61.98 61.46 2kkh s VAL 13 Cb 0.00 -3.85 0.00 0.00 0.56 0.00 0.00 36.38 33.09 2kkh s VAL 13 CO 0.12 0.22 0.00 0.29 -0.31 0.00 0.00 175.10 175.42 2kkh n LYS 14 N 2.36 0.00 0.00 4.82 4.76 -1.26 -4.88 118.16 123.96 2kkh n LYS 14 Ca 0.04 0.13 0.00 0.00 -2.87 0.00 0.00 58.31 55.60 2kkh n LYS 14 Cb 0.45 -0.53 0.00 0.00 -1.84 0.00 0.00 35.03 33.11 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 -1.94 0.00 -2.44 1.97 4.01 -1.26 -4.57 118.16 113.94 2kkh n LYS 15 Ca 0.00 0.00 -0.40 0.00 -0.51 0.00 0.00 58.31 57.40 2kkh n LYS 15 Cb 0.00 0.00 -0.04 0.00 -0.51 0.00 0.00 35.03 34.48 2kkh n LYS 15 CO 0.00 0.00 0.00 -0.51 -1.11 0.00 0.00 177.40 175.78 2kkh s LEU 16 N 0.00 4.46 -0.34 -0.35 2.01 -1.26 -4.51 118.68 118.69 2kkh s LEU 16 Ca 0.00 2.28 -0.04 0.00 0.01 0.00 0.00 54.13 56.38 2kkh s LEU 16 Cb 0.00 -3.73 0.06 0.00 0.01 0.00 0.00 46.19 42.53 2kkh s LEU 16 CO 0.00 -0.26 0.09 -1.58 1.01 0.00 0.00 176.35 175.61 2kkh s GLN 17 N -1.68 2.44 0.04 1.70 0.74 -0.93 -4.98 119.66 117.00 2kkh s GLN 17 Ca 0.47 -1.34 -0.30 0.00 0.05 0.00 0.00 55.36 54.25 2kkh s GLN 17 Cb -0.31 -3.39 -0.04 0.00 1.10 0.00 0.00 33.01 30.37 2kkh s GLN 17 CO 0.40 -0.73 0.97 0.15 -0.55 0.00 0.00 175.29 175.53 2kkh s LYS 18 N 1.30 4.61 0.02 1.67 1.02 -1.26 -4.04 119.74 123.07 2kkh s LYS 18 Ca -0.01 1.44 0.00 0.00 0.02 0.00 0.00 55.97 57.42 2kkh s LYS 18 Cb -0.20 -3.43 -0.02 0.00 -0.52 0.00 0.00 37.83 33.66 2kkh s LYS 18 CO 0.00 0.05 -0.04 -1.12 -0.92 0.00 0.00 175.35 173.33 2kkh s SER 19 N 0.61 0.33 -0.17 2.83 0.01 -1.25 -5.09 113.70 110.99 2kkh s SER 19 Ca 0.50 -0.44 -0.04 0.00 1.31 0.00 0.00 55.95 57.28 2kkh s SER 19 Cb -0.22 0.07 -0.03 0.00 0.21 0.00 0.00 66.02 66.06 2kkh s SER 19 CO 0.29 -0.24 -0.03 -0.31 0.41 0.00 0.00 173.24 173.36 2kkh s TYR 20 N -1.25 3.02 -0.37 2.43 2.02 -1.26 -3.76 117.35 118.18 2kkh s TYR 20 Ca -0.13 -0.38 -0.04 0.00 -0.37 0.00 0.00 57.07 56.16 2kkh s TYR 20 Cb -0.09 -1.99 0.08 0.00 -0.40 0.00 0.00 41.96 39.56 2kkh s TYR 20 CO -0.01 -0.11 0.13 -0.06 -1.57 0.00 0.00 175.55 173.94 2kkh s PHE 21 N 0.55 3.41 0.27 2.71 0.40 -1.17 -1.03 117.98 123.12 2kkh s PHE 21 Ca -0.03 -2.01 -0.29 0.00 -0.60 0.00 0.00 56.93 54.00 2kkh s PHE 21 Cb -0.14 -2.72 -0.09 0.00 0.51 0.00 0.00 43.02 40.57 2kkh s PHE 21 CO 0.03 -0.87 1.17 -0.51 0.70 0.00 0.00 175.22 175.74 2kkh s ASP 22 N 1.63 7.11 -0.07 1.36 1.01 0.91 -3.96 116.67 124.65 2kkh s ASP 22 Ca 0.02 2.36 0.02 0.00 0.71 0.00 0.00 52.55 55.66 2kkh s ASP 22 Cb -0.21 -2.63 0.01 0.00 1.01 0.00 0.00 42.92 41.10 2kkh s ASP 22 CO -0.02 -0.29 -0.13 0.68 0.21 0.00 0.00 175.17 175.63 2kkh s VAL 23 N -0.86 1.18 -0.07 -1.27 -7.23 -1.26 -0.77 120.40 110.12 2kkh s VAL 23 Ca 0.48 -0.50 0.12 0.00 -1.81 0.00 0.00 61.98 60.27 2kkh s VAL 23 Cb -0.34 -1.08 -0.18 0.00 0.56 0.00 0.00 36.38 35.34 2kkh s VAL 23 CO 0.43 0.37 0.29 0.18 -0.31 0.00 0.00 175.10 176.05 2kkh n LEU 24 N 3.86 0.06 -2.05 1.32 4.77 -1.18 -4.51 117.00 119.26 2kkh n LEU 24 Ca -0.22 -0.05 -0.23 0.00 -0.03 0.00 0.00 56.01 55.47 2kkh n LEU 24 Cb 0.52 0.00 0.08 0.00 -2.33 0.00 0.00 43.42 41.69 2kkh n LEU 24 CO 0.25 0.01 1.26 0.61 -1.33 0.00 0.00 177.39 178.20 2kkh n GLY 25 N 1.75 4.64 3.66 -0.72 0.00 0.92 -4.93 105.19 110.51 2kkh n GLY 25 Ca -0.02 -1.42 -0.41 0.00 0.00 0.00 0.00 46.02 44.17 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 -3.23 4.92 -0.20 -0.61 2.07 -1.26 -4.49 121.20 118.41 2kkh s ILE 26 Ca 0.47 1.48 -0.10 0.00 -1.41 0.00 0.00 60.65 61.08 2kkh s ILE 26 Cb 0.37 -4.07 -0.05 0.00 0.13 0.00 0.00 42.46 38.84 2kkh s ILE 26 CO 0.02 0.04 0.12 0.00 -1.91 0.00 0.00 174.94 173.21 2kkh n THR 29 N 0.00 0.00 1.01 0.00 5.66 -1.26 -4.62 114.28 115.07 2kkh n THR 29 Ca 0.00 -0.43 0.12 0.00 -3.05 0.00 0.00 64.05 60.68 2kkh n THR 29 Cb 0.00 1.11 0.57 0.00 -1.55 0.00 0.00 70.33 70.46 2kkh n THR 29 CO 0.00 0.00 0.00 -1.54 -3.05 0.00 0.00 175.07 170.48 2kkh n SER 30 N -0.13 0.00 -0.41 1.09 3.41 -1.26 -2.60 113.62 113.71 2kkh n SER 30 Ca 0.00 0.18 0.09 0.00 -0.26 0.00 0.00 58.87 58.88 2kkh n SER 30 Cb 0.03 -0.38 0.36 0.00 -0.26 0.00 0.00 64.21 63.96 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 -1.38 1.53 0.14 4.33 4.71 -1.26 -4.21 120.64 124.50 2kkh n GLU 31 Ca 0.09 -0.81 -0.14 0.00 -0.01 0.00 0.00 57.16 56.29 2kkh n GLU 31 Cb 0.23 -1.33 -0.07 0.00 -1.01 0.00 0.00 31.44 29.26 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 1.56 0.20 -0.44 2.62 2.07 -1.85 -1.14 116.25 119.28 2kkh h VAL 32 Ca 0.00 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.59 2kkh h VAL 32 Cb 0.34 0.20 -0.02 0.00 -1.52 0.00 0.00 31.29 30.29 2kkh h VAL 32 CO 0.00 0.00 0.30 1.55 0.02 0.00 0.00 177.57 179.44 2kkh h PRO 33 N -0.65 0.27 -0.40 1.57 0.13 -1.87 -1.78 132.00 129.28 2kkh h PRO 33 Ca 0.01 -0.02 -0.08 0.00 -0.87 0.00 0.00 66.00 65.05 2kkh h PRO 33 Cb 0.66 -0.06 -0.01 0.00 0.13 0.00 0.00 31.00 31.72 2kkh h PRO 33 CO -0.20 0.18 -0.08 0.82 -0.23 0.00 0.00 178.00 178.50 2kkh h ILE 34 N 0.28 1.27 -0.48 -3.56 1.08 -1.62 -1.21 117.51 113.27 2kkh h ILE 34 Ca 0.20 -1.15 -0.02 0.00 -0.39 0.00 0.00 64.86 63.49 2kkh h ILE 34 Cb 0.42 1.20 -0.02 0.00 -3.07 0.00 0.00 36.82 35.34 2kkh h ILE 34 CO -0.04 0.39 0.21 0.40 -0.69 0.00 0.00 178.15 178.42 2kkh h ILE 35 N 0.57 1.20 -0.28 -0.67 2.04 -0.37 -2.36 117.51 117.64 2kkh h ILE 35 Ca 0.10 -0.60 -0.07 0.00 1.00 0.00 0.00 64.86 65.30 2kkh h ILE 35 Cb 0.59 0.70 -0.02 0.00 -0.74 0.00 0.00 36.82 37.35 2kkh h ILE 35 CO 0.04 0.23 -0.13 -0.33 0.00 0.00 0.00 178.15 177.96 2kkh h GLU 36 N 0.64 0.48 -0.69 2.37 5.08 -1.36 -2.60 114.58 118.50 2kkh h GLU 36 Ca 0.16 -0.14 -0.04 0.00 -1.00 0.00 0.00 59.36 58.35 2kkh h GLU 36 Cb 0.16 -0.05 -0.03 0.00 0.50 0.00 0.00 28.75 29.32 2kkh h GLU 36 CO -0.02 0.60 0.28 -0.97 -1.00 0.00 0.00 179.01 177.91 2kkh h ASN 37 N 0.45 0.92 -0.48 1.42 -1.24 -0.79 -1.50 115.58 114.36 2kkh h ASN 37 Ca 0.08 -0.13 -0.02 0.00 0.71 0.00 0.00 56.30 56.94 2kkh h ASN 37 Cb 0.49 -0.24 -0.02 0.00 0.73 0.00 0.00 38.32 39.28 2kkh h ASN 37 CO 0.03 0.82 0.20 0.40 -1.29 0.00 0.00 177.43 177.59 2kkh h ILE 38 N 0.99 1.20 -0.43 2.57 2.04 -1.04 -2.54 117.51 120.29 2kkh h ILE 38 Ca 0.23 -0.61 -0.07 0.00 1.00 0.00 0.00 64.86 65.41 2kkh h ILE 38 Cb 0.18 0.72 -0.02 0.00 -0.74 0.00 0.00 36.82 36.96 2kkh h ILE 38 CO -0.02 0.23 -0.02 -0.07 0.00 0.00 0.00 178.15 178.27 2kkh h LEU 39 N 0.63 0.68 -1.10 1.44 4.07 -1.36 -2.61 115.31 117.05 2kkh h LEU 39 Ca 0.16 -0.16 0.06 0.00 0.08 0.00 0.00 57.88 58.02 2kkh h LEU 39 Cb 0.17 -0.18 -0.06 0.00 1.08 0.00 0.00 40.66 41.67 2kkh h LEU 39 CO -0.02 0.76 0.61 0.50 -1.08 0.00 0.00 178.44 179.21 2kkh h LYS 40 N 0.66 1.05 -0.25 1.13 3.64 -0.87 -0.58 116.57 121.35 2kkh h LYS 40 Ca 0.13 -0.06 -0.06 0.00 -1.27 0.00 0.00 60.65 59.39 2kkh h LYS 40 Cb 0.44 -0.24 -0.01 0.00 -0.41 0.00 0.00 32.23 32.01 2kkh h LYS 40 CO 0.02 0.69 -0.11 0.66 -2.27 0.00 0.00 179.45 178.45 2kkh h SER 41 N 1.08 0.39 -3.85 4.20 4.64 -1.19 -3.43 113.55 115.39 2kkh h SER 41 Ca 0.40 -0.09 -0.51 0.00 -0.47 0.00 0.00 61.79 61.13 2kkh h SER 41 Cb 0.18 -0.10 0.03 0.00 -0.31 0.00 0.00 62.40 62.20 2kkh h SER 41 CO -0.15 0.54 0.50 -0.76 -0.87 0.00 0.00 176.83 176.08 2kkh s LEU 42 N -8.86 4.45 -0.39 5.97 1.43 -0.22 -5.01 118.68 116.04 2kkh s LEU 42 Ca -0.07 2.33 -0.11 0.00 -1.03 0.00 0.00 54.13 55.25 2kkh s LEU 42 Cb 0.15 -3.74 0.04 0.00 0.03 0.00 0.00 46.19 42.68 2kkh s LEU 42 CO 0.76 -0.31 0.24 -1.81 0.23 0.00 0.00 176.35 175.45 2kkh s ASP 43 N -0.91 5.76 0.00 2.29 1.01 -1.26 -4.33 116.67 119.22 2kkh s ASP 43 Ca 0.48 -1.14 0.00 0.00 0.71 0.00 0.00 52.55 52.60 2kkh s ASP 43 Cb -0.32 -2.03 0.00 0.00 1.01 0.00 0.00 42.92 41.58 2kkh s ASP 43 CO 0.42 -0.45 0.00 0.61 0.21 0.00 0.00 175.17 175.96 2kkh n GLY 44 N 5.00 0.51 3.70 0.21 0.00 -1.26 -4.60 105.19 108.75 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 4.82 -0.22 1.61 -7.23 -1.26 -2.46 120.40 115.66 2kkh s VAL 45 Ca 0.00 2.05 -0.16 0.00 -1.81 0.00 0.00 61.98 62.06 2kkh s VAL 45 Cb 0.00 -4.32 -0.18 0.00 0.56 0.00 0.00 36.38 32.44 2kkh s VAL 45 CO 0.00 0.06 0.06 0.29 -0.31 0.00 0.00 175.10 175.20 2kkh n LYS 46 N 4.59 0.60 -3.59 4.82 4.76 0.75 -4.98 118.16 125.12 2kkh n LYS 46 Ca 0.08 0.42 -0.13 0.00 -2.87 0.00 0.00 58.31 55.81 2kkh n LYS 46 Cb 0.50 -1.66 -0.05 0.00 -1.84 0.00 0.00 35.03 31.97 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 -2.44 1.04 0.18 1.97 -1.05 -1.21 -5.02 118.70 112.18 2kkh s GLU 47 Ca -0.31 -0.36 -0.20 0.00 -0.15 0.00 0.00 54.97 53.96 2kkh s GLU 47 Cb 0.09 0.47 0.04 0.00 -0.44 0.00 0.00 34.13 34.29 2kkh s GLU 47 CO 0.59 -0.39 0.56 1.52 0.95 0.00 0.00 175.26 178.49 2kkh s TYR 48 N -2.81 -0.28 -0.08 4.83 -0.85 -1.26 -0.22 117.35 116.69 2kkh s TYR 48 Ca -0.03 -0.04 -0.13 0.00 -0.52 0.00 0.00 57.07 56.35 2kkh s TYR 48 Cb -0.00 0.47 0.03 0.00 0.38 0.00 0.00 41.96 42.83 2kkh s TYR 48 CO -0.05 -0.91 0.33 0.45 -1.52 0.00 0.00 175.55 173.86 2kkh s SER 49 N -2.83 -0.29 -0.22 -0.18 0.15 -0.36 -5.00 113.70 104.97 2kkh s SER 49 Ca 0.06 0.42 -0.06 0.00 0.70 0.00 0.00 55.95 57.06 2kkh s SER 49 Cb -0.01 0.52 -0.03 0.00 -1.71 0.00 0.00 66.02 64.80 2kkh s SER 49 CO -0.06 -0.28 0.04 -0.69 1.20 0.00 0.00 173.24 173.45 2kkh s VAL 50 N -0.53 4.20 -0.36 4.45 1.01 -1.26 -2.87 120.40 125.04 2kkh s VAL 50 Ca -0.06 -0.22 0.03 0.00 0.00 0.00 0.00 61.98 61.72 2kkh s VAL 50 Cb -0.04 -2.93 0.10 0.00 0.00 0.00 0.00 36.38 33.52 2kkh s VAL 50 CO 0.02 0.39 0.08 -0.63 0.00 0.00 0.00 175.10 174.96 2kkh s ILE 51 N 1.24 2.46 0.08 2.22 1.01 -1.05 -4.96 121.20 122.21 2kkh s ILE 51 Ca 0.04 -2.33 -0.14 0.00 0.00 0.00 0.00 60.65 58.22 2kkh s ILE 51 Cb -0.15 -2.79 -0.21 0.00 0.01 0.00 0.00 42.46 39.32 2kkh s ILE 51 CO 0.02 -0.62 1.22 0.58 0.00 0.00 0.00 174.94 176.14 2kkh h VAL 52 N 6.53 1.29 -0.95 2.92 2.07 -1.96 -1.07 116.25 125.08 2kkh h VAL 52 Ca -0.06 -2.15 0.13 0.00 0.82 0.00 0.00 66.70 65.44 2kkh h VAL 52 Cb 1.02 2.28 -0.08 0.00 -1.52 0.00 0.00 31.29 32.99 2kkh h VAL 52 CO 0.56 0.67 0.61 -0.65 0.02 0.00 0.00 177.57 178.77 2kkh h PRO 53 N 0.40 0.85 -0.02 1.57 0.11 -1.96 -1.06 132.00 131.90 2kkh h PRO 53 Ca -0.10 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 65.95 2kkh h PRO 53 Cb 1.59 -0.19 0.00 0.00 0.11 0.00 0.00 31.00 32.51 2kkh h PRO 53 CO 0.19 0.56 -0.43 0.43 -0.21 0.00 0.00 178.00 178.54 2kkh n SER 54 N -4.59 2.06 -3.78 -2.05 7.64 -1.24 -4.98 113.62 106.67 2kkh n SER 54 Ca 0.18 -1.53 -0.24 0.00 1.01 0.00 0.00 58.87 58.29 2kkh n SER 54 Cb 0.40 0.45 0.03 0.00 -1.01 0.00 0.00 64.21 64.07 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 0.06 -5.17 -4.13 1.43 1.74 -0.40 -4.99 116.66 105.21 2kkh n ARG 55 Ca 0.09 0.61 -0.15 0.00 -0.77 0.00 0.00 57.85 57.63 2kkh n ARG 55 Cb 0.46 -5.29 -0.12 0.00 -1.02 0.00 0.00 32.46 26.50 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 -3.54 0.76 -0.07 0.55 2.01 -0.57 -4.66 115.64 110.11 2kkh s THR 56 Ca 0.24 -1.09 0.05 0.00 0.31 0.00 0.00 61.69 61.21 2kkh s THR 56 Cb -0.12 -0.77 -0.01 0.00 0.01 0.00 0.00 72.50 71.62 2kkh s THR 56 CO 0.82 -0.27 -0.24 -0.69 -0.69 0.00 0.00 174.62 173.55 2kkh s VAL 57 N -1.22 2.01 -0.08 3.82 1.01 -1.25 -2.52 120.40 122.17 2kkh s VAL 57 Ca -0.06 -1.03 0.03 0.00 0.00 0.00 0.00 61.98 60.93 2kkh s VAL 57 Cb -0.09 -1.72 0.01 0.00 0.00 0.00 0.00 36.38 34.58 2kkh s VAL 57 CO 0.01 0.56 -0.17 -0.51 0.00 0.00 0.00 175.10 174.99 2kkh s ILE 58 N 0.04 1.48 -0.09 2.22 2.07 -1.14 -3.03 121.20 122.76 2kkh s ILE 58 Ca -0.09 -0.68 -0.05 0.00 -1.41 0.00 0.00 60.65 58.41 2kkh s ILE 58 Cb -0.15 -1.32 0.04 0.00 0.13 0.00 0.00 42.46 41.16 2kkh s ILE 58 CO 0.06 0.43 0.22 0.54 -1.91 0.00 0.00 174.94 174.28 2kkh s VAL 59 N 0.54 -0.03 -0.22 4.00 0.11 -1.25 -1.23 120.40 122.32 2kkh s VAL 59 Ca -0.16 0.12 -0.08 0.00 -2.93 0.00 0.00 61.98 58.93 2kkh s VAL 59 Cb -0.17 -0.34 -0.04 0.00 -1.53 0.00 0.00 36.38 34.30 2kkh s VAL 59 CO 0.06 0.05 0.08 -0.69 -3.33 0.00 0.00 175.10 171.27 2kkh s VAL 60 N 0.98 4.70 0.15 2.04 1.01 0.69 -3.74 120.40 126.23 2kkh s VAL 60 Ca -0.07 -0.05 -0.11 0.00 0.00 0.00 0.00 61.98 61.74 2kkh s VAL 60 Cb -0.08 -3.16 0.01 0.00 0.00 0.00 0.00 36.38 33.14 2kkh s VAL 60 CO -0.06 0.39 0.33 -1.38 0.00 0.00 0.00 175.10 174.38 2kkh s HIS 61 N 1.01 0.18 -0.31 5.22 -3.43 -1.26 -0.18 115.29 116.52 2kkh s HIS 61 Ca 0.05 -0.55 -0.27 0.00 -0.80 0.00 0.00 55.06 53.48 2kkh s HIS 61 Cb -0.14 0.07 0.01 0.00 -1.43 0.00 0.00 32.58 31.10 2kkh s HIS 61 CO 0.03 -0.73 1.00 0.34 -2.00 0.00 0.00 174.74 173.37 2kkh s ASP 62 N -2.91 6.87 0.27 7.38 2.15 -1.03 -2.19 116.67 127.20 2kkh s ASP 62 Ca 0.12 0.96 -0.02 0.00 0.43 0.00 0.00 52.55 54.03 2kkh s ASP 62 Cb 0.02 -2.51 0.41 0.00 -0.30 0.00 0.00 42.92 40.55 2kkh s ASP 62 CO -0.04 -0.80 1.89 0.77 -0.17 0.00 0.00 175.17 176.82 2kkh h SER 63 N 8.07 1.04 0.19 -0.34 4.64 -1.78 0.40 113.55 125.77 2kkh h SER 63 Ca -0.21 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.10 2kkh h SER 63 Cb 1.07 -0.22 0.00 0.00 -0.31 0.00 0.00 62.40 62.94 2kkh h SER 63 CO 0.99 0.67 -0.09 0.25 -0.87 0.00 0.00 176.83 177.79 2kkh h LEU 64 N 1.18 -0.21 -0.30 5.97 5.85 -1.91 -3.20 115.31 122.70 2kkh h LEU 64 Ca 0.42 -0.13 -0.04 0.00 0.84 0.00 0.00 57.88 58.98 2kkh h LEU 64 Cb 0.13 0.06 -0.01 0.00 0.37 0.00 0.00 40.66 41.21 2kkh h LEU 64 CO -0.16 0.00 0.05 0.25 -0.34 0.00 0.00 178.44 178.24 2kkh h LEU 65 N -0.43 0.47 -7.52 2.25 6.46 -1.85 -3.44 115.31 111.25 2kkh h LEU 65 Ca -0.03 -0.26 -0.21 0.00 -0.12 0.00 0.00 57.88 57.27 2kkh h LEU 65 Cb 0.33 -0.13 -0.28 0.00 -0.73 0.00 0.00 40.66 39.85 2kkh h LEU 65 CO 0.04 0.62 -0.56 -0.51 -0.62 0.00 0.00 178.44 177.41 2kkh s ILE 66 N -5.17 -0.02 0.36 4.05 2.07 0.14 -5.00 121.20 117.62 2kkh s ILE 66 Ca -0.13 0.06 0.03 0.00 -1.41 0.00 0.00 60.65 59.20 2kkh s ILE 66 Cb 0.08 -0.23 -0.02 0.00 0.13 0.00 0.00 42.46 42.43 2kkh s ILE 66 CO 0.75 0.02 0.53 -0.44 -1.91 0.00 0.00 174.94 173.89 2kkh s SER 67 N 0.47 6.05 0.44 4.50 0.01 -1.23 -3.38 113.70 120.56 2kkh s SER 67 Ca -0.03 0.13 0.17 0.00 1.31 0.00 0.00 55.95 57.52 2kkh s SER 67 Cb -0.05 -1.59 1.10 0.00 0.21 0.00 0.00 66.02 65.69 2kkh s SER 67 CO -0.02 -0.43 1.94 -0.65 0.41 0.00 0.00 173.24 174.50 2kkh h PRO 68 N 0.76 0.34 -0.73 12.44 0.11 -1.94 -1.89 132.00 141.09 2kkh h PRO 68 Ca -0.48 -0.02 0.07 0.00 0.11 0.00 0.00 66.00 65.68 2kkh h PRO 68 Cb 1.24 -0.08 -0.06 0.00 0.11 0.00 0.00 31.00 32.21 2kkh h PRO 68 CO 0.57 0.23 0.41 0.35 -0.21 0.00 0.00 178.00 179.34 2kkh h PHE 69 N 0.35 0.74 -0.64 0.65 3.57 -1.98 0.10 116.94 119.73 2kkh h PHE 69 Ca 0.33 0.03 -0.02 0.00 3.53 0.00 0.00 57.97 61.84 2kkh h PHE 69 Cb 0.81 -0.23 -0.03 0.00 2.79 0.00 0.00 35.95 39.30 2kkh h PHE 69 CO -0.00 0.34 0.33 0.37 -2.23 0.00 0.00 178.31 177.12 2kkh h GLN 70 N 0.73 0.90 -0.41 1.11 5.75 -1.74 0.14 115.11 121.59 2kkh h GLN 70 Ca 0.33 -0.11 -0.04 0.00 -0.15 0.00 0.00 58.65 58.68 2kkh h GLN 70 Cb 0.24 -0.17 -0.02 0.00 1.07 0.00 0.00 27.48 28.61 2kkh h GLN 70 CO -0.21 0.69 0.09 0.82 -2.65 0.00 0.00 178.83 177.58 2kkh h ILE 71 N 0.87 1.23 -0.68 2.39 2.04 -1.30 -1.32 117.51 120.75 2kkh h ILE 71 Ca 0.22 -0.81 -0.07 0.00 1.00 0.00 0.00 64.86 65.20 2kkh h ILE 71 Cb 0.07 0.97 -0.03 0.00 -0.74 0.00 0.00 36.82 37.09 2kkh h ILE 71 CO -0.03 0.28 0.15 0.00 0.00 0.00 0.00 178.15 178.55 2kkh h ALA 72 N 0.95 0.90 -0.76 1.87 0.00 -0.55 -2.48 119.26 119.19 2kkh h ALA 72 Ca 0.13 -0.25 -0.05 0.00 0.00 0.00 0.00 54.91 54.74 2kkh h ALA 72 Cb 0.32 -0.26 -0.03 0.00 0.00 0.00 0.00 17.79 17.82 2kkh h ALA 72 CO 0.00 0.63 0.29 -0.22 0.00 0.00 0.00 179.25 179.96 2kkh h LYS 73 N 1.03 1.13 -0.71 0.00 1.63 -0.53 -1.49 116.57 117.62 2kkh h LYS 73 Ca 0.21 -0.20 -0.01 0.00 -0.85 0.00 0.00 60.65 59.79 2kkh h LYS 73 Cb 0.39 -0.18 -0.03 0.00 -0.60 0.00 0.00 32.23 31.81 2kkh h LYS 73 CO 0.01 0.92 0.39 0.00 -3.45 0.00 0.00 179.45 177.32 2kkh h ALA 74 N 1.22 0.91 -0.30 5.00 0.00 -0.90 -2.17 119.26 123.02 2kkh h ALA 74 Ca 0.25 -0.11 -0.09 0.00 0.00 0.00 0.00 54.91 54.96 2kkh h ALA 74 Cb 0.22 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 2kkh h ALA 74 CO -0.02 0.42 -0.19 -0.07 0.00 0.00 0.00 179.25 179.39 2kkh h LEU 75 N 0.98 0.54 -1.20 0.00 3.38 -1.10 -2.76 115.31 115.13 2kkh h LEU 75 Ca 0.25 -0.17 -0.01 0.00 0.09 0.00 0.00 57.88 58.04 2kkh h LEU 75 Cb 0.03 -0.15 -0.03 0.00 0.09 0.00 0.00 40.66 40.60 2kkh h LEU 75 CO -0.04 0.74 0.38 0.78 0.09 0.00 0.00 178.44 180.38 2kkh h ASN 76 N 0.49 0.82 -0.94 -0.43 -0.26 -0.66 -2.06 115.58 112.54 2kkh h ASN 76 Ca 0.08 -0.06 0.14 0.00 -0.56 0.00 0.00 56.30 55.90 2kkh h ASN 76 Cb 0.60 -0.21 -0.08 0.00 -1.06 0.00 0.00 38.32 37.58 2kkh h ASN 76 CO 0.04 0.66 0.60 -0.33 -1.06 0.00 0.00 177.43 177.34 2kkh h GLU 77 N 0.94 0.77 0.00 0.81 4.39 -1.14 0.69 114.58 121.03 2kkh h GLU 77 Ca 0.24 -0.05 0.00 0.00 0.34 0.00 0.00 59.36 59.89 2kkh h GLU 77 Cb 0.01 -0.17 0.00 0.00 -0.10 0.00 0.00 28.75 28.49 2kkh h GLU 77 CO -0.04 0.51 0.00 0.00 -1.16 0.00 0.00 179.01 178.32 2kkh n ALA 78 N -2.40 1.98 -2.80 3.43 0.00 -0.78 -4.90 120.51 115.04 2kkh n ALA 78 Ca 0.18 -0.08 -0.09 0.00 0.00 0.00 0.00 53.44 53.45 2kkh n ALA 78 Cb 0.45 -1.34 0.05 0.00 0.00 0.00 0.00 19.45 18.61 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 -1.47 -3.66 -0.01 0.00 0.63 0.24 -4.95 116.66 107.44 2kkh n ARG 79 Ca 0.06 0.46 0.08 0.00 -0.92 0.00 0.00 57.85 57.53 2kkh n ARG 79 Cb 0.23 -4.34 0.07 0.00 0.45 0.00 0.00 32.46 28.87 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 -2.72 2.41 -3.42 6.15 4.32 -1.23 -4.91 117.00 117.59 2kkh n LEU 80 Ca -0.15 -1.02 -0.19 0.00 -0.02 0.00 0.00 56.01 54.63 2kkh n LEU 80 Cb 0.59 -0.01 0.04 0.00 -1.62 0.00 0.00 43.42 42.42 2kkh n LEU 80 CO 0.33 0.43 0.04 1.21 -1.22 0.00 0.00 177.39 178.19 2kkh n GLU 81 N 0.94 -1.56 -3.72 3.23 4.07 -1.26 -0.05 120.64 122.29 2kkh n GLU 81 Ca 0.10 0.85 -0.34 0.00 -0.06 0.00 0.00 57.16 57.71 2kkh n GLU 81 Cb 0.42 -4.80 -0.05 0.00 -0.06 0.00 0.00 31.44 26.95 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 -3.28 3.82 0.02 4.31 0.00 -1.26 -3.11 121.76 122.26 2kkh s ALA 82 Ca 0.31 -0.55 -0.13 0.00 0.00 0.00 0.00 51.96 51.59 2kkh s ALA 82 Cb -0.08 -2.10 0.02 0.00 0.00 0.00 0.00 23.12 20.95 2kkh s ALA 82 CO 0.80 0.65 0.27 0.54 0.00 0.00 0.00 175.76 178.02 2kkh s ASN 83 N -1.88 -0.10 0.35 0.00 6.03 0.05 -4.86 114.94 114.53 2kkh s ASN 83 Ca 0.31 -0.14 -0.27 0.00 -1.03 0.00 0.00 52.86 51.74 2kkh s ASN 83 Cb -0.13 0.32 -0.09 0.00 -3.03 0.00 0.00 41.25 38.31 2kkh s ASN 83 CO 0.19 -0.53 1.09 -0.69 -2.03 0.00 0.00 177.10 175.12 2kkh s VAL 84 N -2.07 3.53 0.20 3.54 1.01 -1.26 -0.07 120.40 125.29 2kkh s VAL 84 Ca -0.09 1.35 -0.28 0.00 0.00 0.00 0.00 61.98 62.96 2kkh s VAL 84 Cb -0.03 -3.79 -0.17 0.00 0.00 0.00 0.00 36.38 32.40 2kkh s VAL 84 CO -0.01 0.18 0.55 -2.11 0.00 0.00 0.00 175.10 173.72 2kkh n ARG 85 N 0.52 0.04 -3.96 2.72 1.85 -0.20 -4.78 116.66 112.85 2kkh n ARG 85 Ca 0.02 0.01 -0.09 0.00 -1.00 0.00 0.00 57.85 56.79 2kkh n ARG 85 Cb 0.47 -1.04 -0.10 0.00 -1.05 0.00 0.00 32.46 30.74 2kkh n ARG 85 CO 0.00 0.00 0.00 0.54 -0.01 0.00 0.00 177.63 178.16 2kkh s VAL 86 N -0.97 0.12 -0.81 8.89 0.11 -1.26 -5.06 120.40 121.42 2kkh s VAL 86 Ca 0.65 -1.02 -0.26 0.00 -2.93 0.00 0.00 61.98 58.42 2kkh s VAL 86 Cb -0.93 -0.62 0.02 0.00 -1.53 0.00 0.00 36.38 33.32 2kkh s VAL 86 CO 0.56 -0.56 1.47 0.54 -3.33 0.00 0.00 175.10 173.78 2kkh s ASN 87 N -1.80 6.03 0.30 3.54 4.22 -1.26 -4.83 114.94 121.13 2kkh s ASN 87 Ca -0.10 -0.62 0.01 0.00 -2.14 0.00 0.00 52.86 50.01 2kkh s ASN 87 Cb -0.05 -2.56 0.46 0.00 1.28 0.00 0.00 41.25 40.39 2kkh s ASN 87 CO -0.03 -1.91 1.84 1.23 -2.04 0.00 0.00 177.10 176.20 2kkh h GLY 88 N 13.90 0.79 -2.68 0.45 0.00 -2.02 -3.48 103.07 110.02 2kkh h GLY 88 Ca -0.12 -0.46 0.28 0.00 0.00 0.00 0.00 47.33 47.04 2kkh h GLY 88 CO 1.31 0.43 -0.60 1.18 0.00 0.00 0.00 176.54 178.85 2kkh n GLU 89 N -4.28 -2.29 -1.96 4.80 1.02 -1.26 -4.82 120.64 111.85 2kkh n GLU 89 Ca 0.03 1.66 -0.30 0.00 -0.02 0.00 0.00 57.16 58.53 2kkh n GLU 89 Cb 0.23 -2.85 0.02 0.00 -0.02 0.00 0.00 31.44 28.82 2kkh n GLU 89 CO 0.00 0.00 0.00 0.95 1.18 0.00 0.00 177.13 179.26 2kkh s THR 90 N -2.88 4.51 -0.34 2.62 -4.23 -1.26 -5.06 115.64 109.00 2kkh s THR 90 Ca 0.00 0.73 -0.05 0.00 -1.18 0.00 0.00 61.69 61.19 2kkh s THR 90 Cb 0.00 -3.80 0.19 0.00 1.34 0.00 0.00 72.50 70.23 2kkh s THR 90 CO 0.00 -1.02 0.93 -0.44 -0.54 0.00 0.00 174.62 173.55 2kkh s SER 91 N -4.20 -0.66 0.03 3.99 0.01 -1.26 -5.16 113.70 106.44 2kkh s SER 91 Ca 0.55 -0.30 0.04 0.00 1.31 0.00 0.00 55.95 57.55 2kkh s SER 91 Cb -0.11 0.90 -0.02 0.00 0.21 0.00 0.00 66.02 67.00 2kkh s SER 91 CO 0.53 -0.08 -0.11 -0.36 0.41 0.00 0.00 173.24 173.63 2kkh s PHE 92 N 2.03 0.97 0.00 2.43 0.08 -1.26 -5.11 117.98 117.12 2kkh s PHE 92 Ca 0.16 -0.34 0.00 0.00 0.12 0.00 0.00 56.93 56.87 2kkh s PHE 92 Cb 0.01 -0.58 0.00 0.00 -0.57 0.00 0.00 43.02 41.87 2kkh s PHE 92 CO -0.14 -0.00 0.00 0.36 -0.10 0.00 0.00 175.22 175.34 2kkh n LYS 93 N 2.01 0.00 -4.01 0.44 0.00 -1.26 -5.07 118.16 110.28 2kkh n LYS 93 Ca -0.18 0.00 -0.11 0.00 -0.00 0.00 0.00 58.31 58.02 2kkh n LYS 93 Cb 0.55 0.00 -0.12 0.00 -0.00 0.00 0.00 35.03 35.47 2kkh n LYS 93 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.40 176.60 2kkh s ASN 94 N -1.00 0.45 0.18 -5.58 0.02 -1.26 -5.05 114.94 102.69 2kkh s ASN 94 Ca 0.00 -0.46 -0.12 0.00 -1.02 0.00 0.00 52.86 51.26 2kkh s ASN 94 Cb 0.00 0.06 0.08 0.00 0.02 0.00 0.00 41.25 41.42 2kkh s ASN 94 CO 0.00 -0.23 1.75 0.11 0.02 0.00 0.00 177.10 178.75 2kkh h LYS 95 N 4.77 0.90 0.00 -0.60 1.57 -2.07 -3.57 116.57 117.58 2kkh h LYS 95 Ca -0.32 -0.15 0.00 0.00 -1.87 0.00 0.00 60.65 58.31 2kkh h LYS 95 Cb 1.21 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 33.36 2kkh h LYS 95 CO 0.42 0.74 0.00 1.87 -0.57 0.00 0.00 179.45 181.91