#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kkh n LEU 3 N 0.00 0.75 0.00 0.00 4.32 -1.26 -4.50 117.00 116.32 2kkh n LEU 3 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 55.99 2kkh n LEU 3 Cb 0.00 -1.66 0.00 0.00 -1.62 0.00 0.00 43.42 40.14 2kkh n LEU 3 CO 0.00 -0.60 0.00 0.00 -1.22 0.00 0.00 177.39 175.57 2kkh n GLN 4 N -0.05 0.00 -3.46 3.23 6.02 -1.26 -5.09 117.38 116.77 2kkh n GLN 4 Ca 0.00 0.00 -0.37 0.00 -0.01 0.00 0.00 57.00 56.62 2kkh n GLN 4 Cb 0.23 0.00 -0.07 0.00 1.02 0.00 0.00 30.24 31.42 2kkh n GLN 4 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59 2kkh s ASN 5 N 1.00 6.56 0.00 1.08 2.20 -1.26 -4.92 114.94 119.60 2kkh s ASN 5 Ca 0.00 0.67 0.00 0.00 -0.94 0.00 0.00 52.86 52.59 2kkh s ASN 5 Cb 0.00 -2.22 0.00 0.00 -2.00 0.00 0.00 41.25 37.03 2kkh s ASN 5 CO 0.00 0.10 0.00 2.29 -2.94 0.00 0.00 177.10 176.55 2kkh n LYS 6 N 3.36 3.63 0.03 3.55 2.85 -1.26 -4.46 118.16 125.87 2kkh n LYS 6 Ca -0.11 0.00 -0.05 0.00 -1.05 0.00 0.00 58.31 57.10 2kkh n LYS 6 Cb 0.52 -0.26 0.14 0.00 -0.65 0.00 0.00 35.03 34.78 2kkh n LYS 6 CO 0.00 0.00 0.00 1.05 -0.05 0.00 0.00 177.40 178.40 2kkh h GLU 7 N 0.00 0.43 -0.37 -1.58 4.11 -1.91 -1.31 114.58 113.95 2kkh h GLU 7 Ca 0.00 -0.22 0.00 0.00 0.07 0.00 0.00 59.36 59.21 2kkh h GLU 7 Cb 0.00 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.24 2kkh h GLU 7 CO 0.00 0.78 0.24 0.93 0.07 0.00 0.00 179.01 181.03 2kkh h GLU 8 N 0.36 0.50 0.00 1.06 4.39 -2.01 -1.77 114.58 117.11 2kkh h GLU 8 Ca 0.03 -0.04 0.00 0.00 0.34 0.00 0.00 59.36 59.69 2kkh h GLU 8 Cb 0.90 -0.11 0.00 0.00 -0.10 0.00 0.00 28.75 29.44 2kkh h GLU 8 CO 0.08 0.35 -0.01 -0.85 -1.16 0.00 0.00 179.01 177.42 2kkh n GLU 9 N -4.81 0.16 -1.18 2.33 0.28 -1.18 -5.03 120.64 111.20 2kkh n GLU 9 Ca -0.00 0.13 0.14 0.00 -0.16 0.00 0.00 57.16 57.27 2kkh n GLU 9 Cb 0.04 -1.68 -0.05 0.00 1.43 0.00 0.00 31.44 31.18 2kkh n GLU 9 CO 0.00 0.00 0.00 1.63 -0.16 0.00 0.00 177.13 178.60 2kkh n LYS 10 N -1.95 -2.31 -0.24 3.44 5.02 -0.50 -4.27 118.16 117.34 2kkh n LYS 10 Ca 0.06 1.68 -0.07 0.00 -2.02 0.00 0.00 58.31 57.96 2kkh n LYS 10 Cb 0.39 -2.87 0.04 0.00 -0.02 0.00 0.00 35.03 32.58 2kkh n LYS 10 CO 0.00 0.00 0.00 0.87 -0.52 0.00 0.00 177.40 177.75 2kkh h LYS 11 N -1.24 1.00 0.00 1.97 1.57 -1.88 -3.45 116.57 114.55 2kkh h LYS 11 Ca -0.05 -0.19 0.00 0.00 -1.87 0.00 0.00 60.65 58.55 2kkh h LYS 11 Cb 1.28 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 33.43 2kkh h LYS 11 CO 0.03 0.84 0.00 1.17 -0.57 0.00 0.00 179.45 180.92 2kkh n LYS 12 N -4.39 0.00 -3.63 3.15 4.81 -1.26 -4.38 118.16 112.45 2kkh n LYS 12 Ca 0.05 0.00 -0.37 0.00 -0.87 0.00 0.00 58.31 57.12 2kkh n LYS 12 Cb 0.18 0.00 -0.10 0.00 0.02 0.00 0.00 35.03 35.13 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 0.00 5.34 -0.45 3.15 0.11 -1.26 -4.95 120.40 122.35 2kkh s VAL 13 Ca 0.00 0.19 0.14 0.00 -2.93 0.00 0.00 61.98 59.38 2kkh s VAL 13 Cb 0.00 -3.51 0.42 0.00 -1.53 0.00 0.00 36.38 31.75 2kkh s VAL 13 CO 0.00 0.31 1.33 2.29 -3.33 0.00 0.00 175.10 175.71 2kkh n LYS 14 N 4.53 2.84 0.00 1.54 2.85 -1.26 -4.77 118.16 123.88 2kkh n LYS 14 Ca -0.15 -2.49 0.00 0.00 -1.05 0.00 0.00 58.31 54.63 2kkh n LYS 14 Cb 0.52 -1.59 0.00 0.00 -0.65 0.00 0.00 35.03 33.31 2kkh n LYS 14 CO 0.00 0.00 0.00 1.17 -0.05 0.00 0.00 177.40 178.52 2kkh n LYS 15 N -0.17 0.00 0.00 -1.58 4.81 -1.26 -4.89 118.16 115.07 2kkh n LYS 15 Ca 0.17 0.63 0.00 0.00 -0.87 0.00 0.00 58.31 58.24 2kkh n LYS 15 Cb 0.68 -1.43 0.00 0.00 0.02 0.00 0.00 35.03 34.30 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 -2.16 0.00 -3.89 3.14 7.99 -1.26 -4.64 117.00 116.18 2kkh n LEU 16 Ca 0.00 0.00 -0.30 0.00 -0.01 0.00 0.00 56.01 55.70 2kkh n LEU 16 Cb 0.00 0.00 -0.16 0.00 -0.11 0.00 0.00 43.42 43.15 2kkh n LEU 16 CO 0.00 -0.21 -0.41 -1.58 -1.51 0.00 0.00 177.39 173.68 2kkh s GLN 17 N 0.00 1.38 0.22 3.23 -0.44 -0.76 -4.97 119.66 118.32 2kkh s GLN 17 Ca 0.00 -0.88 -0.30 0.00 -2.50 0.00 0.00 55.36 51.68 2kkh s GLN 17 Cb 0.00 -2.48 -0.08 0.00 -1.64 0.00 0.00 33.01 28.81 2kkh s GLN 17 CO 0.00 -0.62 0.99 0.15 0.50 0.00 0.00 175.29 176.31 2kkh s LYS 18 N 1.50 4.76 -0.03 1.67 1.02 -1.26 -3.48 119.74 123.92 2kkh s LYS 18 Ca -0.04 1.57 -0.04 0.00 0.02 0.00 0.00 55.97 57.47 2kkh s LYS 18 Cb -0.18 -3.28 0.01 0.00 -0.52 0.00 0.00 37.83 33.86 2kkh s LYS 18 CO -0.07 0.37 0.11 0.45 -0.92 0.00 0.00 175.35 175.29 2kkh s SER 19 N -0.83 -0.08 -0.18 2.83 0.15 -1.22 -5.07 113.70 109.31 2kkh s SER 19 Ca 0.43 0.13 -0.04 0.00 0.70 0.00 0.00 55.95 57.17 2kkh s SER 19 Cb -0.27 0.23 -0.03 0.00 -1.71 0.00 0.00 66.02 64.25 2kkh s SER 19 CO 0.34 -0.11 -0.02 -0.31 1.20 0.00 0.00 173.24 174.34 2kkh s TYR 20 N -0.25 3.03 -0.19 3.44 1.51 -1.26 -3.44 117.35 120.19 2kkh s TYR 20 Ca -0.03 -0.38 -0.03 0.00 -1.01 0.00 0.00 57.07 55.62 2kkh s TYR 20 Cb -0.02 -2.02 -0.01 0.00 -0.11 0.00 0.00 41.96 39.79 2kkh s TYR 20 CO 0.00 -0.14 -0.07 -0.06 -1.11 0.00 0.00 175.55 174.18 2kkh s PHE 21 N 0.68 2.93 -0.41 2.71 0.40 -1.05 -2.10 117.98 121.13 2kkh s PHE 21 Ca -0.01 -0.84 -0.19 0.00 -0.60 0.00 0.00 56.93 55.29 2kkh s PHE 21 Cb -0.14 -2.03 0.02 0.00 0.51 0.00 0.00 43.02 41.38 2kkh s PHE 21 CO 0.02 -0.44 0.54 -0.51 0.70 0.00 0.00 175.22 175.53 2kkh s ASP 22 N 1.12 6.27 -0.16 1.36 1.01 -0.05 -3.25 116.67 122.98 2kkh s ASP 22 Ca 0.01 -0.39 -0.02 0.00 0.71 0.00 0.00 52.55 52.86 2kkh s ASP 22 Cb -0.15 -2.27 -0.02 0.00 1.01 0.00 0.00 42.92 41.49 2kkh s ASP 22 CO -0.01 -0.64 -0.08 -0.69 0.21 0.00 0.00 175.17 173.96 2kkh s VAL 23 N 2.47 3.42 -0.10 -1.27 1.01 -1.26 -2.98 120.40 121.69 2kkh s VAL 23 Ca 0.18 -0.52 0.21 0.00 0.00 0.00 0.00 61.98 61.85 2kkh s VAL 23 Cb -0.15 -2.48 -0.25 0.00 0.00 0.00 0.00 36.38 33.49 2kkh s VAL 23 CO 0.16 0.49 0.52 0.18 0.00 0.00 0.00 175.10 176.45 2kkh n LEU 24 N 3.77 0.22 -1.29 3.92 4.77 -1.18 -4.26 117.00 122.96 2kkh n LEU 24 Ca -0.18 0.09 -0.03 0.00 -0.03 0.00 0.00 56.01 55.87 2kkh n LEU 24 Cb 0.52 0.10 0.01 0.00 -2.33 0.00 0.00 43.42 41.73 2kkh n LEU 24 CO 0.31 0.09 0.75 0.61 -1.33 0.00 0.00 177.39 177.82 2kkh n GLY 25 N 1.36 2.45 3.72 -0.72 0.00 -0.78 -4.86 105.19 106.37 2kkh n GLY 25 Ca -0.10 -0.14 -0.39 0.00 0.00 0.00 0.00 46.02 45.39 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 -0.36 5.11 -0.06 -0.61 1.10 -1.26 -4.87 121.20 120.25 2kkh s ILE 26 Ca 0.06 1.17 0.02 0.00 -0.51 0.00 0.00 60.65 61.39 2kkh s ILE 26 Cb 0.05 -3.92 0.01 0.00 0.15 0.00 0.00 42.46 38.75 2kkh s ILE 26 CO 0.01 0.30 -0.11 0.00 -2.11 0.00 0.00 174.94 173.03 2kkh n THR 29 N -0.02 0.00 0.56 0.00 5.66 -1.26 -4.44 114.28 114.78 2kkh n THR 29 Ca 0.00 -0.46 0.11 0.00 -3.05 0.00 0.00 64.05 60.65 2kkh n THR 29 Cb 0.00 1.18 0.44 0.00 -1.55 0.00 0.00 70.33 70.39 2kkh n THR 29 CO 0.00 0.00 0.00 -1.20 -3.05 0.00 0.00 175.07 170.82 2kkh n SER 30 N 0.25 0.37 -0.77 1.09 7.64 -1.26 -2.08 113.62 118.86 2kkh n SER 30 Ca 0.05 0.57 0.09 0.00 1.01 0.00 0.00 58.87 60.59 2kkh n SER 30 Cb 0.24 -0.66 0.26 0.00 -1.01 0.00 0.00 64.21 63.05 2kkh n SER 30 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 2kkh n GLU 31 N -1.88 1.99 -0.25 1.43 4.71 -1.26 -4.22 120.64 121.15 2kkh n GLU 31 Ca 0.04 -1.51 -0.07 0.00 -0.01 0.00 0.00 57.16 55.60 2kkh n GLU 31 Cb 0.26 -1.39 0.05 0.00 -1.01 0.00 0.00 31.44 29.35 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 2.72 1.26 -0.65 2.62 2.07 -1.73 -2.53 116.25 120.01 2kkh h VAL 32 Ca 0.00 -0.98 -0.00 0.00 0.82 0.00 0.00 66.70 66.53 2kkh h VAL 32 Cb 0.61 0.53 -0.03 0.00 -1.52 0.00 0.00 31.29 30.88 2kkh h VAL 32 CO 0.00 0.38 0.41 -0.65 0.02 0.00 0.00 177.57 177.72 2kkh h PRO 33 N 1.08 0.88 -0.47 1.57 0.11 -1.82 -1.51 132.00 131.85 2kkh h PRO 33 Ca 0.22 -0.07 -0.04 0.00 0.11 0.00 0.00 66.00 66.22 2kkh h PRO 33 Cb 0.38 -0.19 -0.02 0.00 0.11 0.00 0.00 31.00 31.28 2kkh h PRO 33 CO 0.00 0.62 0.13 0.82 -0.21 0.00 0.00 178.00 179.36 2kkh h ILE 34 N 0.89 1.23 -0.42 4.15 2.04 -1.81 0.11 117.51 123.69 2kkh h ILE 34 Ca 0.24 -0.78 -0.02 0.00 1.00 0.00 0.00 64.86 65.30 2kkh h ILE 34 Cb -0.05 0.85 -0.02 0.00 -0.74 0.00 0.00 36.82 36.86 2kkh h ILE 34 CO -0.05 0.28 0.20 0.40 0.00 0.00 0.00 178.15 178.98 2kkh h ILE 35 N 0.62 1.18 -0.18 -0.67 2.04 -1.20 -1.86 117.51 117.45 2kkh h ILE 35 Ca 0.15 -0.52 -0.11 0.00 1.00 0.00 0.00 64.86 65.38 2kkh h ILE 35 Cb 0.29 0.74 -0.01 0.00 -0.74 0.00 0.00 36.82 37.10 2kkh h ILE 35 CO -0.00 0.20 -0.35 -0.33 0.00 0.00 0.00 178.15 177.66 2kkh h GLU 36 N 0.54 0.37 -0.65 2.37 5.08 -1.14 -2.86 114.58 118.30 2kkh h GLU 36 Ca 0.15 -0.16 -0.04 0.00 -1.00 0.00 0.00 59.36 58.30 2kkh h GLU 36 Cb 0.13 -0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.34 2kkh h GLU 36 CO -0.02 0.68 0.24 -0.97 -1.00 0.00 0.00 179.01 177.94 2kkh h ASN 37 N 0.32 0.88 -0.45 1.42 -0.73 -0.36 -1.77 115.58 114.88 2kkh h ASN 37 Ca 0.04 -0.13 -0.02 0.00 1.87 0.00 0.00 56.30 58.05 2kkh h ASN 37 Cb 0.77 -0.23 -0.02 0.00 0.27 0.00 0.00 38.32 39.11 2kkh h ASN 37 CO 0.06 0.80 0.19 0.40 -0.37 0.00 0.00 177.43 178.51 2kkh h ILE 38 N 0.94 1.20 -0.63 2.57 1.08 -1.12 -2.47 117.51 119.08 2kkh h ILE 38 Ca 0.22 -0.60 -0.06 0.00 -0.39 0.00 0.00 64.86 64.03 2kkh h ILE 38 Cb 0.21 0.75 -0.03 0.00 -3.07 0.00 0.00 36.82 34.68 2kkh h ILE 38 CO -0.02 0.23 0.15 -0.07 -0.69 0.00 0.00 178.15 177.75 2kkh h LEU 39 N 0.59 0.92 -0.95 1.44 4.07 -1.43 -2.63 115.31 117.32 2kkh h LEU 39 Ca 0.15 -0.18 0.06 0.00 0.08 0.00 0.00 57.88 57.99 2kkh h LEU 39 Cb 0.17 -0.24 -0.06 0.00 1.08 0.00 0.00 40.66 41.60 2kkh h LEU 39 CO -0.01 0.90 0.61 0.50 -1.08 0.00 0.00 178.44 179.35 2kkh h LYS 40 N 0.94 1.09 -0.39 1.13 3.64 -0.96 -0.77 116.57 121.25 2kkh h LYS 40 Ca 0.20 -0.07 -0.01 0.00 -1.27 0.00 0.00 60.65 59.51 2kkh h LYS 40 Cb 0.33 -0.25 -0.02 0.00 -0.41 0.00 0.00 32.23 31.89 2kkh h LYS 40 CO 0.00 0.72 0.21 0.66 -2.27 0.00 0.00 179.45 178.77 2kkh h SER 41 N 1.12 0.46 -3.95 4.20 4.64 -1.07 -3.42 113.55 115.53 2kkh h SER 41 Ca 0.41 -0.03 -0.49 0.00 -0.47 0.00 0.00 61.79 61.21 2kkh h SER 41 Cb 0.14 -0.12 0.03 0.00 -0.31 0.00 0.00 62.40 62.14 2kkh h SER 41 CO -0.17 0.38 0.43 -0.76 -0.87 0.00 0.00 176.83 175.85 2kkh s LEU 42 N -9.39 4.16 -0.36 5.97 1.43 -0.30 -5.02 118.68 115.17 2kkh s LEU 42 Ca -0.08 2.11 -0.10 0.00 -1.03 0.00 0.00 54.13 55.03 2kkh s LEU 42 Cb 0.17 -4.13 0.03 0.00 0.03 0.00 0.00 46.19 42.28 2kkh s LEU 42 CO 0.74 -0.52 0.18 -1.81 0.23 0.00 0.00 176.35 175.16 2kkh s ASP 43 N -1.45 5.62 0.00 2.29 1.01 -1.26 -4.37 116.67 118.50 2kkh s ASP 43 Ca 0.57 -0.98 0.00 0.00 0.71 0.00 0.00 52.55 52.85 2kkh s ASP 43 Cb -0.24 -1.99 0.00 0.00 1.01 0.00 0.00 42.92 41.70 2kkh s ASP 43 CO 0.30 -0.35 0.00 0.61 0.21 0.00 0.00 175.17 175.94 2kkh n GLY 44 N 4.96 0.76 3.71 0.21 0.00 -1.26 -4.61 105.19 108.96 2kkh n GLY 44 Ca -0.12 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 4.03 -0.25 1.61 -7.23 -1.26 -2.84 120.40 114.46 2kkh s VAL 45 Ca 0.00 1.47 -0.12 0.00 -1.81 0.00 0.00 61.98 61.52 2kkh s VAL 45 Cb 0.00 -3.94 -0.16 0.00 0.56 0.00 0.00 36.38 32.84 2kkh s VAL 45 CO 0.00 0.12 -0.16 0.29 -0.31 0.00 0.00 175.10 175.04 2kkh n LYS 46 N 3.88 0.61 -3.52 4.82 4.76 0.10 -4.98 118.16 123.83 2kkh n LYS 46 Ca 0.09 0.30 -0.12 0.00 -2.87 0.00 0.00 58.31 55.71 2kkh n LYS 46 Cb 0.46 -1.57 -0.04 0.00 -1.84 0.00 0.00 35.03 32.05 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 -2.49 1.16 0.16 1.97 -1.05 -1.20 -5.01 118.70 112.24 2kkh s GLU 47 Ca -0.35 -0.48 -0.22 0.00 -0.15 0.00 0.00 54.97 53.78 2kkh s GLU 47 Cb 0.11 0.53 0.06 0.00 -0.44 0.00 0.00 34.13 34.39 2kkh s GLU 47 CO 0.56 -0.47 0.56 1.52 0.95 0.00 0.00 175.26 178.38 2kkh s TYR 48 N -3.45 -0.46 -0.08 4.83 -0.85 -1.26 0.07 117.35 116.15 2kkh s TYR 48 Ca 0.00 0.22 -0.04 0.00 -0.52 0.00 0.00 57.07 56.73 2kkh s TYR 48 Cb 0.00 0.50 0.04 0.00 0.38 0.00 0.00 41.96 42.88 2kkh s TYR 48 CO -0.10 -0.83 0.18 0.45 -1.52 0.00 0.00 175.55 173.73 2kkh s SER 49 N -2.77 -0.17 -0.34 -0.18 0.15 -0.12 -5.00 113.70 105.28 2kkh s SER 49 Ca 0.02 0.37 -0.13 0.00 0.70 0.00 0.00 55.95 56.91 2kkh s SER 49 Cb -0.01 0.28 -0.02 0.00 -1.71 0.00 0.00 66.02 64.56 2kkh s SER 49 CO -0.12 -0.14 0.26 -0.69 1.20 0.00 0.00 173.24 173.75 2kkh s VAL 50 N 1.03 5.27 -0.41 4.45 1.01 -1.26 -2.67 120.40 127.82 2kkh s VAL 50 Ca -0.08 -0.14 -0.02 0.00 0.00 0.00 0.00 61.98 61.75 2kkh s VAL 50 Cb -0.10 -3.72 0.11 0.00 0.00 0.00 0.00 36.38 32.68 2kkh s VAL 50 CO -0.06 -0.00 0.19 -0.63 0.00 0.00 0.00 175.10 174.60 2kkh s ILE 51 N 1.77 3.17 0.09 2.22 1.01 -1.03 -4.95 121.20 123.49 2kkh s ILE 51 Ca 0.07 -2.12 -0.13 0.00 0.00 0.00 0.00 60.65 58.47 2kkh s ILE 51 Cb -0.17 -3.19 -0.19 0.00 0.01 0.00 0.00 42.46 38.91 2kkh s ILE 51 CO 0.11 -0.69 1.25 0.58 0.00 0.00 0.00 174.94 176.19 2kkh h VAL 52 N 6.36 1.28 -0.81 2.92 2.07 -1.93 -1.02 116.25 125.12 2kkh h VAL 52 Ca -0.12 -2.12 0.13 0.00 0.82 0.00 0.00 66.70 65.42 2kkh h VAL 52 Cb 1.04 2.19 -0.06 0.00 -1.52 0.00 0.00 31.29 32.94 2kkh h VAL 52 CO 0.68 0.66 0.53 -0.65 0.02 0.00 0.00 177.57 178.81 2kkh h PRO 53 N 0.46 0.57 -0.02 1.57 0.11 -1.96 -0.95 132.00 131.79 2kkh h PRO 53 Ca -0.09 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.98 2kkh h PRO 53 Cb 1.56 -0.13 0.00 0.00 0.11 0.00 0.00 31.00 32.54 2kkh h PRO 53 CO 0.18 0.38 -0.27 0.43 -0.21 0.00 0.00 178.00 178.51 2kkh n SER 54 N -4.52 2.05 -3.88 -2.05 7.64 -1.23 -4.98 113.62 106.64 2kkh n SER 54 Ca 0.15 -1.52 -0.29 0.00 1.01 0.00 0.00 58.87 58.22 2kkh n SER 54 Cb 0.46 0.33 0.03 0.00 -1.01 0.00 0.00 64.21 64.02 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 0.28 -5.56 -4.58 1.43 1.74 -0.36 -4.97 116.66 104.64 2kkh n ARG 55 Ca 0.09 0.61 -0.22 0.00 -0.77 0.00 0.00 57.85 57.56 2kkh n ARG 55 Cb 0.42 -5.47 -0.15 0.00 -1.02 0.00 0.00 32.46 26.24 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 -3.34 1.08 -0.11 0.55 2.01 -0.61 -4.67 115.64 110.55 2kkh s THR 56 Ca 0.59 -0.66 0.02 0.00 0.31 0.00 0.00 61.69 61.96 2kkh s THR 56 Cb -0.29 -0.92 -0.01 0.00 0.01 0.00 0.00 72.50 71.29 2kkh s THR 56 CO 0.83 0.25 -0.19 -0.69 -0.69 0.00 0.00 174.62 174.13 2kkh s VAL 57 N -0.41 2.51 -0.09 3.82 1.01 -1.20 -2.46 120.40 123.58 2kkh s VAL 57 Ca 0.05 -0.86 0.04 0.00 0.00 0.00 0.00 61.98 61.20 2kkh s VAL 57 Cb -0.06 -2.00 0.00 0.00 0.00 0.00 0.00 36.38 34.33 2kkh s VAL 57 CO -0.00 0.55 -0.20 -0.63 0.00 0.00 0.00 175.10 174.81 2kkh s ILE 58 N 0.28 1.77 -0.06 2.22 1.01 -1.09 -2.52 121.20 122.81 2kkh s ILE 58 Ca -0.14 -0.86 -0.04 0.00 0.00 0.00 0.00 60.65 59.62 2kkh s ILE 58 Cb -0.17 -1.55 0.03 0.00 0.01 0.00 0.00 42.46 40.79 2kkh s ILE 58 CO 0.07 0.50 0.15 0.54 0.00 0.00 0.00 174.94 176.20 2kkh s VAL 59 N 0.41 -0.03 -0.19 2.92 0.11 -1.22 -0.95 120.40 121.44 2kkh s VAL 59 Ca -0.17 0.11 -0.07 0.00 -2.93 0.00 0.00 61.98 58.93 2kkh s VAL 59 Cb -0.17 -0.24 -0.04 0.00 -1.53 0.00 0.00 36.38 34.41 2kkh s VAL 59 CO 0.07 0.05 0.05 -0.69 -3.33 0.00 0.00 175.10 171.25 2kkh s VAL 60 N 0.78 4.55 0.17 2.04 1.01 0.11 -3.37 120.40 125.69 2kkh s VAL 60 Ca -0.06 -0.11 -0.16 0.00 0.00 0.00 0.00 61.98 61.65 2kkh s VAL 60 Cb -0.08 -3.06 0.03 0.00 0.00 0.00 0.00 36.38 33.27 2kkh s VAL 60 CO -0.04 0.44 0.45 -1.38 0.00 0.00 0.00 175.10 174.56 2kkh s HIS 61 N 0.65 -0.08 -0.26 5.22 -3.43 -1.23 0.00 115.29 116.17 2kkh s HIS 61 Ca 0.02 -0.25 -0.29 0.00 -0.80 0.00 0.00 55.06 53.75 2kkh s HIS 61 Cb -0.13 0.28 0.01 0.00 -1.43 0.00 0.00 32.58 31.31 2kkh s HIS 61 CO 0.02 -0.81 1.03 0.34 -2.00 0.00 0.00 174.74 173.32 2kkh s ASP 62 N -2.86 7.03 0.21 7.38 2.15 -1.13 -1.84 116.67 127.61 2kkh s ASP 62 Ca 0.08 1.25 -0.10 0.00 0.43 0.00 0.00 52.55 54.21 2kkh s ASP 62 Cb 0.01 -2.53 0.19 0.00 -0.30 0.00 0.00 42.92 40.28 2kkh s ASP 62 CO -0.06 -0.72 1.85 -1.28 -0.17 0.00 0.00 175.17 174.79 2kkh h SER 63 N 7.65 0.71 0.27 -0.34 0.87 -1.88 0.35 113.55 121.20 2kkh h SER 63 Ca -0.20 0.00 -0.01 0.00 -1.23 0.00 0.00 61.79 60.35 2kkh h SER 63 Cb 1.06 -0.15 0.00 0.00 -0.44 0.00 0.00 62.40 62.87 2kkh h SER 63 CO 0.99 0.49 -0.13 0.25 -0.53 0.00 0.00 176.83 177.90 2kkh h LEU 64 N 0.85 -0.31 -0.31 2.23 6.46 -2.01 -3.14 115.31 119.08 2kkh h LEU 64 Ca 0.28 -0.06 -0.02 0.00 -0.12 0.00 0.00 57.88 57.97 2kkh h LEU 64 Cb 0.02 0.08 -0.01 0.00 -0.73 0.00 0.00 40.66 40.02 2kkh h LEU 64 CO -0.11 -0.14 0.12 0.25 -0.62 0.00 0.00 178.44 177.94 2kkh h LEU 65 N -0.46 0.43 -7.55 2.25 6.46 -1.89 -3.44 115.31 111.10 2kkh h LEU 65 Ca -0.04 -0.17 -0.19 0.00 -0.12 0.00 0.00 57.88 57.36 2kkh h LEU 65 Cb 0.35 -0.11 -0.27 0.00 -0.73 0.00 0.00 40.66 39.90 2kkh h LEU 65 CO 0.06 0.49 -0.54 -0.51 -0.62 0.00 0.00 178.44 177.32 2kkh s ILE 66 N -5.53 -0.00 0.29 4.05 2.07 0.12 -5.01 121.20 117.19 2kkh s ILE 66 Ca -0.13 0.01 0.06 0.00 -1.41 0.00 0.00 60.65 59.18 2kkh s ILE 66 Cb 0.09 -0.23 -0.02 0.00 0.13 0.00 0.00 42.46 42.43 2kkh s ILE 66 CO 0.73 0.01 0.41 -0.55 -1.91 0.00 0.00 174.94 173.63 2kkh s SER 67 N 0.18 6.14 0.45 4.50 0.15 -1.23 -3.35 113.70 120.54 2kkh s SER 67 Ca -0.01 -0.06 0.16 0.00 0.70 0.00 0.00 55.95 56.74 2kkh s SER 67 Cb -0.02 -1.54 1.10 0.00 -1.71 0.00 0.00 66.02 63.85 2kkh s SER 67 CO -0.00 -0.25 1.97 -0.65 1.20 0.00 0.00 173.24 175.50 2kkh h PRO 68 N 1.04 0.32 -0.88 5.44 0.11 -1.94 -1.59 132.00 134.49 2kkh h PRO 68 Ca -0.49 -0.02 0.08 0.00 0.11 0.00 0.00 66.00 65.69 2kkh h PRO 68 Cb 1.24 -0.07 -0.06 0.00 0.11 0.00 0.00 31.00 32.22 2kkh h PRO 68 CO 0.57 0.21 0.57 0.74 -0.21 0.00 0.00 178.00 179.88 2kkh h PHE 69 N 0.33 0.97 -0.51 0.65 0.04 -1.99 -0.06 116.94 116.37 2kkh h PHE 69 Ca 0.30 0.03 -0.06 0.00 2.80 0.00 0.00 57.97 61.03 2kkh h PHE 69 Cb 0.72 -0.31 -0.02 0.00 2.20 0.00 0.00 35.95 38.53 2kkh h PHE 69 CO -0.00 0.47 0.07 0.37 -0.60 0.00 0.00 178.31 178.62 2kkh h GLN 70 N 0.92 0.85 -0.43 1.51 5.75 -1.69 -0.38 115.11 121.64 2kkh h GLN 70 Ca 0.40 -0.23 -0.04 0.00 -0.15 0.00 0.00 58.65 58.62 2kkh h GLN 70 Cb 0.33 -0.10 -0.02 0.00 1.07 0.00 0.00 27.48 28.77 2kkh h GLN 70 CO -0.16 0.85 0.11 0.82 -2.65 0.00 0.00 178.83 177.80 2kkh h ILE 71 N 0.73 1.23 -0.73 2.39 2.04 -1.27 -1.32 117.51 120.57 2kkh h ILE 71 Ca 0.15 -0.78 -0.05 0.00 1.00 0.00 0.00 64.86 65.18 2kkh h ILE 71 Cb 0.41 0.92 -0.03 0.00 -0.74 0.00 0.00 36.82 37.38 2kkh h ILE 71 CO 0.01 0.28 0.26 0.00 0.00 0.00 0.00 178.15 178.69 2kkh h ALA 72 N 0.97 0.96 -0.72 1.87 0.00 -0.91 -1.94 119.26 119.49 2kkh h ALA 72 Ca 0.14 -0.21 -0.06 0.00 0.00 0.00 0.00 54.91 54.78 2kkh h ALA 72 Cb 0.30 -0.29 -0.03 0.00 0.00 0.00 0.00 17.79 17.77 2kkh h ALA 72 CO -0.00 0.62 0.23 -0.22 0.00 0.00 0.00 179.25 179.88 2kkh h LYS 73 N 1.08 1.11 -0.74 0.00 3.64 -0.85 -1.79 116.57 119.02 2kkh h LYS 73 Ca 0.24 -0.23 -0.06 0.00 -1.27 0.00 0.00 60.65 59.33 2kkh h LYS 73 Cb 0.27 -0.16 -0.03 0.00 -0.41 0.00 0.00 32.23 31.89 2kkh h LYS 73 CO -0.01 0.94 0.22 0.00 -2.27 0.00 0.00 179.45 178.33 2kkh h ALA 74 N 1.18 0.99 -0.30 5.00 0.00 -0.87 -2.48 119.26 122.79 2kkh h ALA 74 Ca 0.23 -0.23 -0.08 0.00 0.00 0.00 0.00 54.91 54.84 2kkh h ALA 74 Cb 0.29 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.78 2kkh h ALA 74 CO -0.01 0.67 -0.14 -0.07 0.00 0.00 0.00 179.25 179.70 2kkh h LEU 75 N 1.10 0.50 -1.33 0.00 3.38 -1.00 -2.59 115.31 115.38 2kkh h LEU 75 Ca 0.24 -0.13 -0.01 0.00 0.09 0.00 0.00 57.88 58.06 2kkh h LEU 75 Cb 0.32 -0.13 -0.03 0.00 0.09 0.00 0.00 40.66 40.91 2kkh h LEU 75 CO -0.01 0.66 0.28 0.78 0.09 0.00 0.00 178.44 180.25 2kkh h ASN 76 N 0.47 0.66 -0.98 -0.43 -0.26 -0.87 -2.15 115.58 112.02 2kkh h ASN 76 Ca 0.08 -0.05 0.18 0.00 -0.56 0.00 0.00 56.30 55.96 2kkh h ASN 76 Cb 0.52 -0.17 -0.09 0.00 -1.06 0.00 0.00 38.32 37.52 2kkh h ASN 76 CO 0.03 0.55 0.61 -0.33 -1.06 0.00 0.00 177.43 177.23 2kkh h GLU 77 N 0.75 0.69 0.00 0.81 4.39 -1.26 0.96 114.58 120.91 2kkh h GLU 77 Ca 0.19 -0.04 0.00 0.00 0.34 0.00 0.00 59.36 59.85 2kkh h GLU 77 Cb 0.04 -0.16 0.00 0.00 -0.10 0.00 0.00 28.75 28.54 2kkh h GLU 77 CO -0.03 0.46 0.00 0.00 -1.16 0.00 0.00 179.01 178.28 2kkh n ALA 78 N -2.38 1.56 -3.22 3.43 0.00 -0.81 -4.89 120.51 114.21 2kkh n ALA 78 Ca 0.22 0.06 -0.15 0.00 0.00 0.00 0.00 53.44 53.57 2kkh n ALA 78 Cb 0.57 -1.32 0.08 0.00 0.00 0.00 0.00 19.45 18.78 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 -2.00 -5.34 -0.53 0.00 0.63 0.33 -4.94 116.66 104.82 2kkh n ARG 79 Ca 0.02 0.74 0.06 0.00 -0.92 0.00 0.00 57.85 57.75 2kkh n ARG 79 Cb 0.18 -5.41 0.13 0.00 0.45 0.00 0.00 32.46 27.80 2kkh n ARG 79 CO 0.00 0.00 0.00 1.47 -2.51 0.00 0.00 177.63 176.59 2kkh n LEU 80 N -3.64 1.92 -2.90 6.15 -0.00 -1.26 -5.07 117.00 112.20 2kkh n LEU 80 Ca -0.23 -2.89 -0.02 0.00 -0.00 0.00 0.00 56.01 52.87 2kkh n LEU 80 Cb 0.64 -0.34 -0.02 0.00 -0.00 0.00 0.00 43.42 43.71 2kkh n LEU 80 CO 0.53 0.85 -0.24 1.21 -0.00 0.00 0.00 177.39 179.74 2kkh n GLU 81 N -0.83 -2.47 -3.93 1.47 2.13 -1.26 -1.87 120.64 113.88 2kkh n GLU 81 Ca 0.13 2.02 -0.13 0.00 0.66 0.00 0.00 57.16 59.84 2kkh n GLU 81 Cb 0.74 -2.32 -0.14 0.00 0.27 0.00 0.00 31.44 29.99 2kkh n GLU 81 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 2kkh s ALA 82 N -0.23 0.12 0.25 4.31 0.00 -1.26 -3.10 121.76 121.84 2kkh s ALA 82 Ca -0.10 -0.02 -0.16 0.00 0.00 0.00 0.00 51.96 51.68 2kkh s ALA 82 Cb 0.01 -0.05 0.01 0.00 0.00 0.00 0.00 23.12 23.08 2kkh s ALA 82 CO 0.28 0.01 0.55 0.54 0.00 0.00 0.00 175.76 177.14 2kkh s ASN 83 N 0.09 -0.16 -0.10 0.00 4.22 -1.16 -4.76 114.94 113.06 2kkh s ASN 83 Ca -0.01 -0.78 -0.27 0.00 -2.14 0.00 0.00 52.86 49.67 2kkh s ASN 83 Cb -0.02 0.63 -0.02 0.00 1.28 0.00 0.00 41.25 43.12 2kkh s ASN 83 CO -0.00 -1.19 0.88 -0.69 -2.04 0.00 0.00 177.10 174.06 2kkh s VAL 84 N -3.97 4.89 0.00 3.54 1.01 -1.26 -0.87 120.40 123.73 2kkh s VAL 84 Ca 0.17 1.79 0.00 0.00 0.00 0.00 0.00 61.98 63.94 2kkh s VAL 84 Cb -0.02 -4.20 0.00 0.00 0.00 0.00 0.00 36.38 32.16 2kkh s VAL 84 CO 0.07 0.09 0.00 -1.14 0.00 0.00 0.00 175.10 174.12 2kkh n ARG 85 N 4.62 0.00 -2.73 2.72 0.63 -0.89 -4.17 116.66 116.83 2kkh n ARG 85 Ca 0.05 0.00 -0.41 0.00 -0.92 0.00 0.00 57.85 56.56 2kkh n ARG 85 Cb 0.50 0.00 -0.04 0.00 0.45 0.00 0.00 32.46 33.37 2kkh n ARG 85 CO 0.00 0.00 0.00 0.08 -2.51 0.00 0.00 177.63 175.20 2kkh s VAL 86 N 0.00 4.61 -0.10 5.15 1.01 -1.26 -4.50 120.40 125.30 2kkh s VAL 86 Ca 0.00 2.05 -0.20 0.00 0.00 0.00 0.00 61.98 63.83 2kkh s VAL 86 Cb 0.00 -4.31 -0.04 0.00 0.00 0.00 0.00 36.38 32.03 2kkh s VAL 86 CO 0.00 0.28 0.56 0.54 0.00 0.00 0.00 175.10 176.48 2kkh s ASN 87 N 0.28 6.79 0.02 3.32 2.20 -1.26 -4.94 114.94 121.35 2kkh s ASN 87 Ca 0.48 0.94 -0.23 0.00 -0.94 0.00 0.00 52.86 53.12 2kkh s ASN 87 Cb -0.23 -2.33 -0.05 0.00 -2.00 0.00 0.00 41.25 36.64 2kkh s ASN 87 CO 0.29 -0.05 0.68 -0.83 -2.94 0.00 0.00 177.10 174.24 2kkh s GLY 88 N 0.72 2.70 0.20 0.45 0.00 -1.26 -5.03 107.32 105.09 2kkh s GLY 88 Ca 0.30 0.15 -0.30 0.00 0.00 0.00 0.00 44.72 44.87 2kkh s GLY 88 CO 0.13 0.91 1.29 -0.54 0.00 0.00 0.00 173.10 174.89 2kkh s GLU 89 N -0.16 4.41 0.60 2.90 2.02 -1.26 -5.02 118.70 122.19 2kkh s GLU 89 Ca 0.35 2.02 -0.08 0.00 0.02 0.00 0.00 54.97 57.28 2kkh s GLU 89 Cb -0.19 -3.20 -0.01 0.00 0.10 0.00 0.00 34.13 30.83 2kkh s GLU 89 CO 0.20 -0.22 0.95 0.95 0.02 0.00 0.00 175.26 177.16 2kkh s THR 90 N 0.06 4.11 0.58 3.63 -4.23 -1.26 -5.07 115.64 113.46 2kkh s THR 90 Ca 0.56 0.33 -0.09 0.00 -1.18 0.00 0.00 61.69 61.31 2kkh s THR 90 Cb -0.36 -3.63 -0.03 0.00 1.34 0.00 0.00 72.50 69.82 2kkh s THR 90 CO 0.38 -0.73 0.95 -0.44 -0.54 0.00 0.00 174.62 174.25 2kkh s SER 91 N -4.25 6.11 0.00 3.99 0.01 -1.26 -4.60 113.70 113.70 2kkh s SER 91 Ca 0.54 1.19 0.00 0.00 1.31 0.00 0.00 55.95 58.99 2kkh s SER 91 Cb -0.11 -2.29 0.00 0.00 0.21 0.00 0.00 66.02 63.83 2kkh s SER 91 CO 0.48 -0.84 0.00 0.49 0.41 0.00 0.00 173.24 173.78 2kkh n PHE 92 N -2.62 0.00 -1.55 2.43 3.72 -1.26 -4.62 117.46 113.56 2kkh n PHE 92 Ca 0.04 0.00 -0.08 0.00 -0.05 0.00 0.00 57.45 57.36 2kkh n PHE 92 Cb 0.55 0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 39.06 2kkh n PHE 92 CO 0.00 0.00 0.00 1.17 -0.05 0.00 0.00 176.76 177.88 2kkh n LYS 93 N 0.00 -0.61 0.02 -1.08 4.81 -1.26 -4.93 118.16 115.11 2kkh n LYS 93 Ca 0.00 0.66 -0.12 0.00 -0.87 0.00 0.00 58.31 57.98 2kkh n LYS 93 Cb 0.00 -4.56 -0.07 0.00 0.02 0.00 0.00 35.03 30.42 2kkh n LYS 93 CO 0.00 0.00 0.00 -0.97 1.17 0.00 0.00 177.40 177.60 2kkh h ASN 94 N 0.00 0.02 -0.23 3.14 -1.24 -1.99 -3.09 115.58 112.19 2kkh h ASN 94 Ca -0.18 -0.10 -0.07 0.00 0.71 0.00 0.00 56.30 56.66 2kkh h ASN 94 Cb 0.75 -0.01 -0.01 0.00 0.73 0.00 0.00 38.32 39.79 2kkh h ASN 94 CO 0.25 0.11 -0.12 0.50 -1.29 0.00 0.00 177.43 176.87 2kkh h LYS 95 N -0.07 0.49 0.00 6.67 3.64 -1.96 -3.56 116.57 121.77 2kkh h LYS 95 Ca 0.01 -0.22 0.00 0.00 -1.27 0.00 0.00 60.65 59.17 2kkh h LYS 95 Cb 0.10 -0.01 0.00 0.00 -0.41 0.00 0.00 32.23 31.90 2kkh h LYS 95 CO -0.00 0.77 0.00 1.87 -2.27 0.00 0.00 179.45 179.82