#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 0.00 -2.79 0.00 4.32 -1.26 -4.78 117.00 112.49 2kkh n LEU 3 Ca 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 56.01 55.96 2kkh n LEU 3 Cb 0.00 0.00 -0.03 0.00 -1.62 0.00 0.00 43.42 41.77 2kkh n LEU 3 CO 0.00 0.00 -0.46 0.00 -1.22 0.00 0.00 177.39 175.71 2kkh n GLN 4 N 0.00 -3.28 -1.96 3.23 6.02 -1.26 -4.68 117.38 115.45 2kkh n GLN 4 Ca 0.00 2.60 -0.26 0.00 -0.01 0.00 0.00 57.00 59.33 2kkh n GLN 4 Cb 0.00 -3.70 -0.05 0.00 1.02 0.00 0.00 30.24 27.51 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 -0.65 4.94 0.10 1.08 2.20 -1.26 -4.71 114.94 116.64 2kkh s ASN 5 Ca -0.15 -0.46 0.26 0.00 -0.94 0.00 0.00 52.86 51.57 2kkh s ASN 5 Cb 0.01 -2.55 0.76 0.00 -2.00 0.00 0.00 41.25 37.47 2kkh s ASN 5 CO 0.53 -2.90 1.65 2.29 -2.94 0.00 0.00 177.10 175.73 2kkh n LYS 6 N 8.88 0.16 0.26 3.55 2.85 -1.26 -3.50 118.16 129.10 2kkh n LYS 6 Ca 0.40 0.10 0.18 0.00 -1.05 0.00 0.00 58.31 57.93 2kkh n LYS 6 Cb 0.47 -1.65 0.91 0.00 -0.65 0.00 0.00 35.03 34.10 2kkh n LYS 6 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 177.40 178.28 2kkh h GLU 7 N 0.00 0.00 -0.15 -1.58 5.08 -1.87 -1.45 114.58 114.62 2kkh h GLU 7 Ca 0.00 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.32 2kkh h GLU 7 Cb 0.64 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.88 2kkh h GLU 7 CO 0.00 0.00 -0.11 1.49 -1.00 0.00 0.00 179.01 179.39 2kkh h GLU 8 N 0.00 0.23 -0.79 2.33 4.57 -1.97 -2.46 114.58 116.50 2kkh h GLU 8 Ca 0.00 -0.05 -0.03 0.00 -1.18 0.00 0.00 59.36 58.10 2kkh h GLU 8 Cb 0.10 -0.03 -0.04 0.00 -0.16 0.00 0.00 28.75 28.62 2kkh h GLU 8 CO 0.00 0.35 0.36 0.93 -1.18 0.00 0.00 179.01 179.47 2kkh h GLU 9 N 0.22 1.15 -5.19 1.92 5.08 -1.53 -3.40 114.58 112.82 2kkh h GLU 9 Ca 0.05 -0.18 -0.67 0.00 -1.00 0.00 0.00 59.36 57.56 2kkh h GLU 9 Cb 0.34 -0.20 -0.33 0.00 0.50 0.00 0.00 28.75 29.06 2kkh h GLU 9 CO 0.02 0.89 -0.85 0.21 -1.00 0.00 0.00 179.01 178.28 2kkh s LYS 10 N -5.61 3.08 0.14 2.33 2.47 -0.92 -5.01 119.74 116.21 2kkh s LYS 10 Ca -0.12 -0.82 -0.15 0.00 -1.56 0.00 0.00 55.97 53.32 2kkh s LYS 10 Cb 0.16 -2.50 0.01 0.00 -1.46 0.00 0.00 37.83 34.04 2kkh s LYS 10 CO 0.83 -0.01 1.66 0.87 0.16 0.00 0.00 175.35 178.85 2kkh h LYS 11 N 7.35 0.68 -5.87 4.03 1.79 -1.80 -3.45 116.57 119.30 2kkh h LYS 11 Ca -0.33 -0.15 0.00 0.00 -2.18 0.00 0.00 60.65 57.99 2kkh h LYS 11 Cb 1.19 -0.10 -0.03 0.00 -1.58 0.00 0.00 32.23 31.71 2kkh h LYS 11 CO 0.56 0.67 -0.49 1.17 -1.08 0.00 0.00 179.45 180.27 2kkh n LYS 12 N -4.56 -2.08 -5.13 3.15 4.81 -1.26 -4.98 118.16 108.11 2kkh n LYS 12 Ca 0.00 1.78 -0.31 0.00 -0.87 0.00 0.00 58.31 58.91 2kkh n LYS 12 Cb 0.19 -1.98 -0.17 0.00 0.02 0.00 0.00 35.03 33.09 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 -0.28 1.98 -0.08 3.15 -7.23 -1.26 -5.12 120.40 111.56 2kkh s VAL 13 Ca -0.07 -0.97 -0.26 0.00 -1.81 0.00 0.00 61.98 58.86 2kkh s VAL 13 Cb 0.00 -1.72 0.06 0.00 0.56 0.00 0.00 36.38 35.29 2kkh s VAL 13 CO 0.21 0.54 0.61 -0.75 -0.31 0.00 0.00 175.10 175.40 2kkh s LYS 14 N 0.40 0.93 0.00 4.82 2.20 -1.26 -5.12 119.74 121.71 2kkh s LYS 14 Ca -0.18 0.29 0.00 0.00 -0.36 0.00 0.00 55.97 55.72 2kkh s LYS 14 Cb -0.18 0.44 0.00 0.00 -1.51 0.00 0.00 37.83 36.58 2kkh s LYS 14 CO 0.08 -0.26 0.00 1.17 -0.36 0.00 0.00 175.35 175.98 2kkh n LYS 15 N 1.31 0.00 -1.18 4.03 4.81 -1.26 -4.90 118.16 120.97 2kkh n LYS 15 Ca -0.19 0.00 0.13 0.00 -0.87 0.00 0.00 58.31 57.38 2kkh n LYS 15 Cb 0.57 0.00 -0.05 0.00 0.02 0.00 0.00 35.03 35.56 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 -0.65 -3.62 3.14 7.99 -1.26 -4.90 117.00 117.70 2kkh n LEU 16 Ca 0.00 1.49 -0.22 0.00 -0.01 0.00 0.00 56.01 57.27 2kkh n LEU 16 Cb 0.00 -3.51 -0.17 0.00 -0.11 0.00 0.00 43.42 39.64 2kkh n LEU 16 CO 0.00 -1.99 -0.31 -1.58 -1.51 0.00 0.00 177.39 172.01 2kkh s GLN 17 N -3.51 0.03 0.14 3.23 2.00 -1.08 -4.97 119.66 115.50 2kkh s GLN 17 Ca 0.00 0.17 -0.28 0.00 -2.00 0.00 0.00 55.36 53.25 2kkh s GLN 17 Cb 0.00 -1.18 -0.07 0.00 0.80 0.00 0.00 33.01 32.56 2kkh s GLN 17 CO 0.00 -0.52 0.88 -1.59 -0.50 0.00 0.00 175.29 173.55 2kkh s LYS 18 N 2.19 4.67 0.01 1.67 -2.85 -1.26 -3.62 119.74 120.55 2kkh s LYS 18 Ca 0.04 1.32 0.01 0.00 -1.00 0.00 0.00 55.97 56.34 2kkh s LYS 18 Cb -0.14 -3.32 -0.01 0.00 -2.06 0.00 0.00 37.83 32.30 2kkh s LYS 18 CO -0.07 0.39 -0.04 0.45 0.10 0.00 0.00 175.35 176.18 2kkh s SER 19 N -0.58 0.41 -0.14 0.03 0.15 -1.19 -5.06 113.70 107.32 2kkh s SER 19 Ca 0.41 -0.18 -0.06 0.00 0.70 0.00 0.00 55.95 56.82 2kkh s SER 19 Cb -0.23 -0.01 -0.04 0.00 -1.71 0.00 0.00 66.02 64.03 2kkh s SER 19 CO 0.28 -0.04 0.08 -0.31 1.20 0.00 0.00 173.24 174.45 2kkh s TYR 20 N -0.43 3.35 -0.09 3.44 2.02 -1.26 -3.50 117.35 120.89 2kkh s TYR 20 Ca -0.03 0.27 0.04 0.00 -0.37 0.00 0.00 57.07 56.99 2kkh s TYR 20 Cb -0.04 -1.97 -0.00 0.00 -0.40 0.00 0.00 41.96 39.55 2kkh s TYR 20 CO -0.00 0.42 -0.23 -0.06 -1.57 0.00 0.00 175.55 174.11 2kkh s PHE 21 N -0.37 2.42 -0.31 2.71 0.40 -1.12 -0.78 117.98 120.94 2kkh s PHE 21 Ca 0.10 -0.92 -0.20 0.00 -0.60 0.00 0.00 56.93 55.31 2kkh s PHE 21 Cb -0.12 -1.62 -0.01 0.00 0.51 0.00 0.00 43.02 41.79 2kkh s PHE 21 CO 0.02 -0.35 0.63 0.34 0.70 0.00 0.00 175.22 176.56 2kkh s ASP 22 N 0.23 6.49 -0.16 1.36 -1.08 0.11 -3.45 116.67 120.16 2kkh s ASP 22 Ca -0.14 0.40 -0.02 0.00 -0.52 0.00 0.00 52.55 52.26 2kkh s ASP 22 Cb -0.17 -2.33 -0.02 0.00 -1.46 0.00 0.00 42.92 38.95 2kkh s ASP 22 CO 0.07 -0.49 -0.07 0.68 0.52 0.00 0.00 175.17 175.88 2kkh s VAL 23 N 2.62 3.42 -0.05 1.11 -7.23 -1.26 -1.29 120.40 117.73 2kkh s VAL 23 Ca 0.25 -0.51 0.05 0.00 -1.81 0.00 0.00 61.98 59.96 2kkh s VAL 23 Cb -0.15 -2.49 -0.07 0.00 0.56 0.00 0.00 36.38 34.23 2kkh s VAL 23 CO 0.12 0.49 0.04 -0.11 -0.31 0.00 0.00 175.10 175.32 2kkh n LEU 24 N 3.88 0.00 -0.13 1.32 7.94 -1.06 -4.53 117.00 124.41 2kkh n LEU 24 Ca -0.18 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.72 2kkh n LEU 24 Cb 0.52 0.11 0.00 0.00 0.53 0.00 0.00 43.42 44.58 2kkh n LEU 24 CO 0.31 0.11 0.35 0.61 -1.11 0.00 0.00 177.39 177.67 2kkh n GLY 25 N 2.58 -0.27 3.73 -3.96 0.00 -0.68 -4.77 105.19 101.83 2kkh n GLY 25 Ca -0.08 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.56 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 -1.73 5.08 -0.02 -0.61 2.07 -1.25 -4.73 121.20 120.01 2kkh s ILE 26 Ca 0.00 1.18 0.03 0.00 -1.41 0.00 0.00 60.65 60.45 2kkh s ILE 26 Cb 0.00 -3.91 -0.00 0.00 0.13 0.00 0.00 42.46 38.67 2kkh s ILE 26 CO 0.00 0.32 -0.10 0.00 -1.91 0.00 0.00 174.94 173.26 2kkh n THR 29 N -4.26 0.06 0.62 0.00 5.66 -1.26 -4.12 114.28 110.98 2kkh n THR 29 Ca -0.06 -0.49 0.12 0.00 -3.05 0.00 0.00 64.05 60.56 2kkh n THR 29 Cb 0.67 1.29 0.46 0.00 -1.55 0.00 0.00 70.33 71.20 2kkh n THR 29 CO 0.00 0.00 0.00 -0.24 -3.05 0.00 0.00 175.07 171.78 2kkh n SER 30 N 1.19 0.39 -0.79 1.09 2.88 -1.26 -2.48 113.62 114.64 2kkh n SER 30 Ca 0.15 0.56 0.08 0.00 -1.33 0.00 0.00 58.87 58.33 2kkh n SER 30 Cb 0.56 -0.66 0.21 0.00 -0.75 0.00 0.00 64.21 63.58 2kkh n SER 30 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 2kkh n GLU 31 N -1.89 1.99 -0.28 -1.46 4.71 -1.26 -4.24 120.64 118.22 2kkh n GLU 31 Ca 0.04 -1.54 -0.05 0.00 -0.01 0.00 0.00 57.16 55.60 2kkh n GLU 31 Cb 0.29 -1.35 0.06 0.00 -1.01 0.00 0.00 31.44 29.44 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 2.57 1.24 -0.69 2.62 2.07 -1.78 -2.31 116.25 119.97 2kkh h VAL 32 Ca 0.00 -0.63 -0.01 0.00 0.82 0.00 0.00 66.70 66.88 2kkh h VAL 32 Cb 0.58 0.26 -0.03 0.00 -1.52 0.00 0.00 31.29 30.58 2kkh h VAL 32 CO 0.00 0.27 0.40 -0.65 0.02 0.00 0.00 177.57 177.61 2kkh h PRO 33 N 1.06 0.94 -0.45 1.57 0.11 -1.84 -1.84 132.00 131.55 2kkh h PRO 33 Ca 0.26 -0.10 -0.06 0.00 0.11 0.00 0.00 66.00 66.22 2kkh h PRO 33 Cb 0.08 -0.19 -0.02 0.00 0.11 0.00 0.00 31.00 30.98 2kkh h PRO 33 CO -0.04 0.68 0.06 0.82 -0.21 0.00 0.00 178.00 179.32 2kkh h ILE 34 N 0.94 1.25 -0.50 4.15 2.04 -1.80 -0.92 117.51 122.67 2kkh h ILE 34 Ca 0.24 -0.92 -0.00 0.00 1.00 0.00 0.00 64.86 65.18 2kkh h ILE 34 Cb -0.00 0.97 -0.02 0.00 -0.74 0.00 0.00 36.82 37.03 2kkh h ILE 34 CO -0.04 0.32 0.29 0.40 0.00 0.00 0.00 178.15 179.12 2kkh h ILE 35 N 0.61 1.16 -0.20 -0.67 2.04 -1.20 -1.86 117.51 117.39 2kkh h ILE 35 Ca 0.14 -0.36 -0.07 0.00 1.00 0.00 0.00 64.86 65.56 2kkh h ILE 35 Cb 0.40 0.50 -0.01 0.00 -0.74 0.00 0.00 36.82 36.97 2kkh h ILE 35 CO 0.01 0.16 -0.21 -0.33 0.00 0.00 0.00 178.15 177.78 2kkh h GLU 36 N 0.66 0.35 -0.56 2.37 5.08 -1.21 -2.58 114.58 118.69 2kkh h GLU 36 Ca 0.18 -0.11 -0.06 0.00 -1.00 0.00 0.00 59.36 58.37 2kkh h GLU 36 Cb 0.00 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.19 2kkh h GLU 36 CO -0.03 0.55 0.12 -0.91 -1.00 0.00 0.00 179.01 177.74 2kkh h ASN 37 N 0.32 0.81 -0.41 1.42 -0.26 -0.50 -1.89 115.58 115.07 2kkh h ASN 37 Ca 0.05 -0.15 -0.01 0.00 -0.56 0.00 0.00 56.30 55.63 2kkh h ASN 37 Cb 0.55 -0.21 -0.02 0.00 -1.06 0.00 0.00 38.32 37.58 2kkh h ASN 37 CO 0.04 0.80 0.20 0.40 -1.06 0.00 0.00 177.43 177.81 2kkh h ILE 38 N 0.83 1.17 -0.68 2.81 1.08 -0.95 -2.41 117.51 119.37 2kkh h ILE 38 Ca 0.18 -0.48 -0.06 0.00 -0.39 0.00 0.00 64.86 64.11 2kkh h ILE 38 Cb 0.32 0.73 -0.03 0.00 -3.07 0.00 0.00 36.82 34.77 2kkh h ILE 38 CO 0.00 0.18 0.20 -0.07 -0.69 0.00 0.00 178.15 177.78 2kkh h LEU 39 N 0.53 0.98 -1.21 1.44 4.07 -1.41 -2.51 115.31 117.19 2kkh h LEU 39 Ca 0.14 -0.18 0.06 0.00 0.08 0.00 0.00 57.88 57.98 2kkh h LEU 39 Cb 0.11 -0.26 -0.05 0.00 1.08 0.00 0.00 40.66 41.54 2kkh h LEU 39 CO -0.02 0.92 0.55 0.50 -1.08 0.00 0.00 178.44 179.31 2kkh h LYS 40 N 1.00 0.94 -0.86 1.13 3.64 -0.96 -1.09 116.57 120.38 2kkh h LYS 40 Ca 0.22 -0.06 -0.02 0.00 -1.27 0.00 0.00 60.65 59.52 2kkh h LYS 40 Cb 0.30 -0.21 -0.04 0.00 -0.41 0.00 0.00 32.23 31.87 2kkh h LYS 40 CO -0.01 0.62 0.45 1.03 -2.27 0.00 0.00 179.45 179.28 2kkh h SER 41 N 0.97 1.09 -3.97 4.20 0.87 -0.99 -3.43 113.55 112.29 2kkh h SER 41 Ca 0.36 -0.11 -0.51 0.00 -1.23 0.00 0.00 61.79 60.30 2kkh h SER 41 Cb 0.17 -0.28 0.06 0.00 -0.44 0.00 0.00 62.40 61.92 2kkh h SER 41 CO -0.12 0.89 0.51 -0.76 -0.53 0.00 0.00 176.83 176.82 2kkh s LEU 42 N -9.85 4.11 -0.34 2.23 1.43 -0.41 -5.01 118.68 110.83 2kkh s LEU 42 Ca -0.12 2.39 -0.10 0.00 -1.03 0.00 0.00 54.13 55.26 2kkh s LEU 42 Cb 0.17 -4.11 0.01 0.00 0.03 0.00 0.00 46.19 42.29 2kkh s LEU 42 CO 0.83 -0.83 0.17 1.51 0.23 0.00 0.00 176.35 178.26 2kkh s ASP 43 N -1.17 5.61 0.00 2.29 -4.77 -1.26 -4.36 116.67 113.01 2kkh s ASP 43 Ca 0.60 -0.80 0.00 0.00 -3.30 0.00 0.00 52.55 49.05 2kkh s ASP 43 Cb -0.31 -2.00 0.00 0.00 -1.09 0.00 0.00 42.92 39.52 2kkh s ASP 43 CO 0.39 -0.30 0.00 0.61 0.70 0.00 0.00 175.17 176.57 2kkh n GLY 44 N 4.98 0.97 3.72 2.12 0.00 -1.26 -4.62 105.19 111.10 2kkh n GLY 44 Ca -0.13 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 3.65 -0.27 1.61 -7.23 -1.26 -3.03 120.40 113.87 2kkh s VAL 45 Ca 0.00 1.25 -0.11 0.00 -1.81 0.00 0.00 61.98 61.30 2kkh s VAL 45 Cb 0.00 -3.80 -0.14 0.00 0.56 0.00 0.00 36.38 33.00 2kkh s VAL 45 CO 0.00 0.13 -0.27 0.29 -0.31 0.00 0.00 175.10 174.94 2kkh n LYS 46 N 3.42 0.60 -3.61 4.82 4.76 0.10 -4.97 118.16 123.29 2kkh n LYS 46 Ca 0.08 0.26 -0.11 0.00 -2.87 0.00 0.00 58.31 55.68 2kkh n LYS 46 Cb 0.45 -1.52 -0.04 0.00 -1.84 0.00 0.00 35.03 32.07 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 -2.50 1.09 0.12 1.97 -1.05 -1.22 -5.01 118.70 112.10 2kkh s GLU 47 Ca -0.37 -0.66 -0.25 0.00 -0.15 0.00 0.00 54.97 53.55 2kkh s GLU 47 Cb 0.13 0.48 0.08 0.00 -0.44 0.00 0.00 34.13 34.38 2kkh s GLU 47 CO 0.52 -0.43 0.71 1.52 0.95 0.00 0.00 175.26 178.53 2kkh s TYR 48 N -3.72 -0.44 -0.12 4.83 -0.85 -1.26 -0.05 117.35 115.74 2kkh s TYR 48 Ca 0.02 0.22 -0.08 0.00 -0.52 0.00 0.00 57.07 56.72 2kkh s TYR 48 Cb 0.01 0.57 0.04 0.00 0.38 0.00 0.00 41.96 42.96 2kkh s TYR 48 CO -0.12 -0.79 0.29 0.45 -1.52 0.00 0.00 175.55 173.86 2kkh s SER 49 N -2.69 -0.32 -0.33 -0.18 0.15 -0.30 -5.00 113.70 105.03 2kkh s SER 49 Ca 0.03 0.61 -0.12 0.00 0.70 0.00 0.00 55.95 57.17 2kkh s SER 49 Cb -0.01 0.54 -0.02 0.00 -1.71 0.00 0.00 66.02 64.81 2kkh s SER 49 CO -0.10 -0.14 0.23 -0.69 1.20 0.00 0.00 173.24 173.74 2kkh s VAL 50 N 0.81 5.27 -0.39 4.45 1.01 -1.26 -2.87 120.40 127.42 2kkh s VAL 50 Ca -0.05 -0.13 -0.01 0.00 0.00 0.00 0.00 61.98 61.78 2kkh s VAL 50 Cb -0.06 -3.66 0.11 0.00 0.00 0.00 0.00 36.38 32.76 2kkh s VAL 50 CO -0.05 0.05 0.15 -0.63 0.00 0.00 0.00 175.10 174.62 2kkh s ILE 51 N 1.73 2.98 0.09 2.22 1.01 -1.06 -4.95 121.20 123.22 2kkh s ILE 51 Ca 0.06 -2.13 -0.12 0.00 0.00 0.00 0.00 60.65 58.46 2kkh s ILE 51 Cb -0.17 -3.07 -0.20 0.00 0.01 0.00 0.00 42.46 39.03 2kkh s ILE 51 CO 0.10 -0.65 1.25 0.58 0.00 0.00 0.00 174.94 176.22 2kkh h VAL 52 N 6.44 1.29 -0.65 2.92 2.07 -1.96 -0.93 116.25 125.43 2kkh h VAL 52 Ca -0.11 -2.15 0.13 0.00 0.82 0.00 0.00 66.70 65.39 2kkh h VAL 52 Cb 1.04 2.23 -0.04 0.00 -1.52 0.00 0.00 31.29 33.00 2kkh h VAL 52 CO 0.64 0.67 0.44 -0.65 0.02 0.00 0.00 177.57 178.69 2kkh h PRO 53 N 0.44 0.32 -0.06 1.57 0.11 -1.96 -0.71 132.00 131.71 2kkh h PRO 53 Ca -0.10 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.99 2kkh h PRO 53 Cb 1.58 -0.07 0.00 0.00 0.11 0.00 0.00 31.00 32.62 2kkh h PRO 53 CO 0.18 0.21 0.00 0.45 -0.21 0.00 0.00 178.00 178.63 2kkh n SER 54 N -4.46 2.23 -3.99 -2.05 2.88 -1.23 -4.98 113.62 102.03 2kkh n SER 54 Ca 0.12 -1.61 -0.32 0.00 -1.33 0.00 0.00 58.87 55.72 2kkh n SER 54 Cb 0.48 -0.03 -0.00 0.00 -0.75 0.00 0.00 64.21 63.91 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 -4.01 -4.91 -1.46 1.74 -0.27 -4.95 116.66 103.55 2kkh n ARG 55 Ca 0.08 0.46 -0.26 0.00 -0.77 0.00 0.00 57.85 57.37 2kkh n ARG 55 Cb 0.35 -5.25 -0.15 0.00 -1.02 0.00 0.00 32.46 26.38 2kkh n ARG 55 CO 0.00 0.00 0.00 0.99 -1.52 0.00 0.00 177.63 177.10 2kkh s THR 56 N -3.23 1.49 -0.10 0.55 2.01 -0.62 -4.65 115.64 111.09 2kkh s THR 56 Ca 0.67 -0.80 0.03 0.00 0.31 0.00 0.00 61.69 61.90 2kkh s THR 56 Cb -0.35 -1.24 -0.01 0.00 0.01 0.00 0.00 72.50 70.91 2kkh s THR 56 CO 0.83 0.42 -0.20 -0.69 -0.69 0.00 0.00 174.62 174.29 2kkh s VAL 57 N -0.42 2.44 -0.08 3.82 1.01 -1.22 -2.57 120.40 123.37 2kkh s VAL 57 Ca 0.07 -0.89 0.03 0.00 0.00 0.00 0.00 61.98 61.19 2kkh s VAL 57 Cb -0.07 -1.96 0.01 0.00 0.00 0.00 0.00 36.38 34.35 2kkh s VAL 57 CO -0.01 0.55 -0.18 -0.51 0.00 0.00 0.00 175.10 174.95 2kkh s ILE 58 N 0.23 1.59 -0.08 2.22 2.07 -1.14 -2.77 121.20 123.33 2kkh s ILE 58 Ca -0.13 -0.75 -0.05 0.00 -1.41 0.00 0.00 60.65 58.31 2kkh s ILE 58 Cb -0.16 -1.40 0.03 0.00 0.13 0.00 0.00 42.46 41.06 2kkh s ILE 58 CO 0.07 0.46 0.19 0.54 -1.91 0.00 0.00 174.94 174.29 2kkh s VAL 59 N 0.46 -0.02 -0.18 4.00 0.11 -1.23 -1.15 120.40 122.38 2kkh s VAL 59 Ca -0.16 0.09 -0.06 0.00 -2.93 0.00 0.00 61.98 58.92 2kkh s VAL 59 Cb -0.16 -0.29 -0.04 0.00 -1.53 0.00 0.00 36.38 34.36 2kkh s VAL 59 CO 0.06 0.04 0.04 -0.69 -3.33 0.00 0.00 175.10 171.21 2kkh s VAL 60 N 0.71 4.49 0.11 2.04 1.01 0.92 -3.19 120.40 126.50 2kkh s VAL 60 Ca -0.05 -0.14 -0.19 0.00 0.00 0.00 0.00 61.98 61.60 2kkh s VAL 60 Cb -0.07 -3.02 0.05 0.00 0.00 0.00 0.00 36.38 33.35 2kkh s VAL 60 CO -0.04 0.46 0.48 -1.38 0.00 0.00 0.00 175.10 174.61 2kkh s HIS 61 N 0.50 -0.34 -0.31 5.22 -3.43 -1.24 0.01 115.29 115.71 2kkh s HIS 61 Ca 0.01 0.14 -0.29 0.00 -0.80 0.00 0.00 55.06 54.12 2kkh s HIS 61 Cb -0.13 0.35 0.01 0.00 -1.43 0.00 0.00 32.58 31.38 2kkh s HIS 61 CO 0.01 -0.72 1.14 0.34 -2.00 0.00 0.00 174.74 173.51 2kkh s ASP 62 N -2.57 6.87 0.23 7.38 -1.08 -1.17 -2.64 116.67 123.69 2kkh s ASP 62 Ca 0.00 1.11 -0.07 0.00 -0.52 0.00 0.00 52.55 53.08 2kkh s ASP 62 Cb 0.00 -2.54 0.28 0.00 -1.46 0.00 0.00 42.92 39.20 2kkh s ASP 62 CO -0.10 -0.93 1.86 -1.28 0.52 0.00 0.00 175.17 175.25 2kkh h SER 63 N 8.40 0.85 -0.10 -0.34 0.87 -1.87 0.47 113.55 121.83 2kkh h SER 63 Ca -0.22 0.00 -0.00 0.00 -1.23 0.00 0.00 61.79 60.34 2kkh h SER 63 Cb 1.07 -0.18 -0.00 0.00 -0.44 0.00 0.00 62.40 62.85 2kkh h SER 63 CO 1.03 0.57 0.05 -0.07 -0.53 0.00 0.00 176.83 177.88 2kkh h LEU 64 N 1.00 0.14 -0.17 2.23 3.38 -2.01 -3.13 115.31 116.75 2kkh h LEU 64 Ca 0.35 -0.13 -0.04 0.00 0.09 0.00 0.00 57.88 58.15 2kkh h LEU 64 Cb 0.07 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 40.78 2kkh h LEU 64 CO -0.14 0.22 -0.04 0.25 0.09 0.00 0.00 178.44 178.83 2kkh h LEU 65 N 0.04 0.33 -7.58 1.67 6.46 -1.85 -3.44 115.31 110.93 2kkh h LEU 65 Ca 0.04 -0.37 -0.23 0.00 -0.12 0.00 0.00 57.88 57.20 2kkh h LEU 65 Cb 0.12 -0.09 -0.29 0.00 -0.73 0.00 0.00 40.66 39.67 2kkh h LEU 65 CO -0.00 0.62 -0.64 -0.51 -0.62 0.00 0.00 178.44 177.28 2kkh s ILE 66 N -4.75 -0.02 0.46 4.05 2.07 0.16 -5.01 121.20 118.15 2kkh s ILE 66 Ca -0.14 0.08 -0.05 0.00 -1.41 0.00 0.00 60.65 59.13 2kkh s ILE 66 Cb 0.06 -0.14 -0.04 0.00 0.13 0.00 0.00 42.46 42.47 2kkh s ILE 66 CO 0.73 0.03 0.76 -0.94 -1.91 0.00 0.00 174.94 173.61 2kkh s SER 67 N 0.48 6.28 0.48 4.50 1.04 -1.23 -3.45 113.70 121.79 2kkh s SER 67 Ca -0.04 0.88 0.21 0.00 0.48 0.00 0.00 55.95 57.48 2kkh s SER 67 Cb -0.05 -2.22 1.23 0.00 0.10 0.00 0.00 66.02 65.07 2kkh s SER 67 CO -0.02 -0.54 2.03 1.55 0.98 0.00 0.00 173.24 177.24 2kkh h PRO 68 N 0.33 0.00 -0.59 4.02 0.13 -1.94 -2.63 132.00 131.32 2kkh h PRO 68 Ca -0.47 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 64.63 2kkh h PRO 68 Cb 1.21 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.31 2kkh h PRO 68 CO 0.62 0.16 0.26 0.74 -0.23 0.00 0.00 178.00 179.54 2kkh h PHE 69 N 0.00 0.85 -0.60 1.56 0.04 -2.00 -2.20 116.94 114.59 2kkh h PHE 69 Ca -0.00 -0.04 -0.07 0.00 2.80 0.00 0.00 57.97 60.66 2kkh h PHE 69 Cb 0.35 -0.27 -0.03 0.00 2.20 0.00 0.00 35.95 38.21 2kkh h PHE 69 CO 0.00 0.65 0.09 0.37 -0.60 0.00 0.00 178.31 178.82 2kkh h GLN 70 N 0.85 0.98 -0.49 1.51 4.15 -1.87 -1.53 115.11 118.71 2kkh h GLN 70 Ca 0.20 -0.25 -0.03 0.00 0.77 0.00 0.00 58.65 59.34 2kkh h GLN 70 Cb 0.14 -0.12 -0.02 0.00 0.21 0.00 0.00 27.48 27.68 2kkh h GLN 70 CO -0.02 0.91 0.19 0.82 -1.93 0.00 0.00 178.83 178.80 2kkh h ILE 71 N 0.93 1.21 -0.69 2.39 2.04 -1.47 -0.91 117.51 121.01 2kkh h ILE 71 Ca 0.19 -0.68 -0.05 0.00 1.00 0.00 0.00 64.86 65.32 2kkh h ILE 71 Cb 0.41 0.74 -0.03 0.00 -0.74 0.00 0.00 36.82 37.21 2kkh h ILE 71 CO 0.01 0.25 0.24 0.00 0.00 0.00 0.00 178.15 178.65 2kkh h ALA 72 N 1.03 0.90 -0.82 1.87 0.00 -1.20 -2.54 119.26 118.50 2kkh h ALA 72 Ca 0.16 -0.20 -0.04 0.00 0.00 0.00 0.00 54.91 54.83 2kkh h ALA 72 Cb 0.21 -0.27 -0.04 0.00 0.00 0.00 0.00 17.79 17.70 2kkh h ALA 72 CO -0.01 0.55 0.35 0.87 0.00 0.00 0.00 179.25 181.02 2kkh h LYS 73 N 0.99 1.21 -0.64 0.00 1.57 -1.01 -1.40 116.57 117.30 2kkh h LYS 73 Ca 0.22 -0.20 0.03 0.00 -1.87 0.00 0.00 60.65 58.83 2kkh h LYS 73 Cb 0.27 -0.20 -0.04 0.00 0.08 0.00 0.00 32.23 32.33 2kkh h LYS 73 CO -0.01 0.96 0.39 0.00 -0.57 0.00 0.00 179.45 180.22 2kkh h ALA 74 N 1.19 0.83 -0.42 3.86 0.00 -0.80 -1.57 119.26 122.36 2kkh h ALA 74 Ca 0.28 -0.02 -0.09 0.00 0.00 0.00 0.00 54.91 55.08 2kkh h ALA 74 Cb 0.18 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 2kkh h ALA 74 CO -0.03 0.14 -0.12 -0.07 0.00 0.00 0.00 179.25 179.17 2kkh h LEU 75 N 0.77 0.74 -1.02 0.00 3.38 -1.11 -2.86 115.31 115.22 2kkh h LEU 75 Ca 0.26 -0.22 0.00 0.00 0.09 0.00 0.00 57.88 58.01 2kkh h LEU 75 Cb 0.03 -0.20 -0.05 0.00 0.09 0.00 0.00 40.66 40.53 2kkh h LEU 75 CO -0.11 0.89 0.61 0.78 0.09 0.00 0.00 178.44 180.70 2kkh h ASN 76 N 0.68 1.12 -0.95 -0.43 -0.26 -0.39 -1.87 115.58 113.47 2kkh h ASN 76 Ca 0.11 -0.05 0.13 0.00 -0.56 0.00 0.00 56.30 55.94 2kkh h ASN 76 Cb 0.60 -0.28 -0.08 0.00 -1.06 0.00 0.00 38.32 37.50 2kkh h ASN 76 CO 0.04 0.83 0.61 -0.33 -1.06 0.00 0.00 177.43 177.52 2kkh h GLU 77 N 1.30 0.84 -0.01 0.81 4.39 -1.08 0.69 114.58 121.53 2kkh h GLU 77 Ca 0.35 -0.05 0.00 0.00 0.34 0.00 0.00 59.36 60.00 2kkh h GLU 77 Cb -0.11 -0.19 0.00 0.00 -0.10 0.00 0.00 28.75 28.35 2kkh h GLU 77 CO -0.07 0.56 0.00 0.00 -1.16 0.00 0.00 179.01 178.34 2kkh n ALA 78 N -2.38 2.60 -3.59 3.43 0.00 -0.74 -4.87 120.51 114.96 2kkh n ALA 78 Ca 0.18 -0.13 -0.24 0.00 0.00 0.00 0.00 53.44 53.26 2kkh n ALA 78 Cb 0.40 -1.28 0.08 0.00 0.00 0.00 0.00 19.45 18.65 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 -0.73 -7.91 0.00 0.00 0.63 0.24 -4.88 116.66 104.01 2kkh n ARG 79 Ca 0.14 0.83 0.12 0.00 -0.92 0.00 0.00 57.85 58.02 2kkh n ARG 79 Cb 0.07 -5.88 0.15 0.00 0.45 0.00 0.00 32.46 27.25 2kkh n ARG 79 CO 0.00 0.00 0.00 -0.11 -2.51 0.00 0.00 177.63 175.01 2kkh n LEU 80 N -4.96 2.10 -2.71 6.15 7.94 -1.01 -4.93 117.00 119.58 2kkh n LEU 80 Ca -0.01 -0.72 -0.02 0.00 -1.11 0.00 0.00 56.01 54.15 2kkh n LEU 80 Cb 0.57 -0.02 -0.02 0.00 0.53 0.00 0.00 43.42 44.48 2kkh n LEU 80 CO 0.65 0.37 -0.32 1.21 -1.11 0.00 0.00 177.39 178.18 2kkh n GLU 81 N 0.31 -2.90 -3.93 1.96 4.07 -1.26 -1.68 120.64 117.21 2kkh n GLU 81 Ca 0.12 2.27 -0.10 0.00 -0.06 0.00 0.00 57.16 59.39 2kkh n GLU 81 Cb 0.48 -2.88 -0.11 0.00 -0.06 0.00 0.00 31.44 28.87 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 -0.32 -0.08 -0.13 4.31 0.00 -1.26 -2.57 121.76 121.70 2kkh s ALA 82 Ca -0.12 -0.37 -0.12 0.00 0.00 0.00 0.00 51.96 51.35 2kkh s ALA 82 Cb 0.01 0.12 0.04 0.00 0.00 0.00 0.00 23.12 23.28 2kkh s ALA 82 CO 0.32 -0.17 0.35 0.54 0.00 0.00 0.00 175.76 176.80 2kkh s ASN 83 N -1.36 -0.37 0.36 0.00 2.20 -0.41 -4.89 114.94 110.47 2kkh s ASN 83 Ca -0.15 0.71 -0.28 0.00 -0.94 0.00 0.00 52.86 52.21 2kkh s ASN 83 Cb -0.09 0.72 -0.12 0.00 -2.00 0.00 0.00 41.25 39.77 2kkh s ASN 83 CO 0.00 -0.13 1.39 0.52 -2.94 0.00 0.00 177.10 175.95 2kkh n VAL 84 N 2.94 1.96 -1.46 3.54 0.31 -1.26 0.07 118.33 124.44 2kkh n VAL 84 Ca -0.13 -0.49 -0.45 0.00 -0.01 0.00 0.00 64.34 63.25 2kkh n VAL 84 Cb 0.57 -1.77 -0.02 0.00 -0.91 0.00 0.00 33.84 31.71 2kkh n VAL 84 CO 0.00 0.00 0.00 -1.14 -1.32 0.00 0.00 176.83 174.37 2kkh n ARG 85 N 0.55 0.52 -4.87 5.55 0.63 0.04 -4.72 116.66 114.36 2kkh n ARG 85 Ca 0.03 0.18 -0.33 0.00 -0.92 0.00 0.00 57.85 56.82 2kkh n ARG 85 Cb 0.37 -1.35 -0.14 0.00 0.45 0.00 0.00 32.46 31.80 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 -1.14 3.00 -0.15 5.15 -7.23 -1.26 -5.04 120.40 113.73 2kkh s VAL 86 Ca 0.62 -0.72 -0.35 0.00 -1.81 0.00 0.00 61.98 59.72 2kkh s VAL 86 Cb -0.79 -2.20 -0.12 0.00 0.56 0.00 0.00 36.38 33.84 2kkh s VAL 86 CO 0.58 0.56 1.93 -3.20 -0.31 0.00 0.00 175.10 174.67 2kkh n ASN 87 N 2.83 3.18 0.00 4.85 5.15 -1.26 -4.59 115.26 125.41 2kkh n ASN 87 Ca -0.18 0.86 0.00 0.00 -0.60 0.00 0.00 54.58 54.67 2kkh n ASN 87 Cb 0.52 -1.35 0.00 0.00 -0.53 0.00 0.00 39.78 38.43 2kkh n ASN 87 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 2kkh n GLY 88 N 4.75 -0.48 2.39 8.20 0.00 -1.26 -5.14 105.19 113.65 2kkh n GLY 88 Ca 0.26 -0.26 -0.01 0.00 0.00 0.00 0.00 46.02 46.01 2kkh n GLY 88 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 2kkh n GLU 89 N 0.00 -4.42 -4.21 1.61 4.07 -1.26 -5.05 120.64 111.37 2kkh n GLU 89 Ca 0.00 3.24 -0.13 0.00 -0.06 0.00 0.00 57.16 60.21 2kkh n GLU 89 Cb 0.00 -4.22 -0.10 0.00 -0.06 0.00 0.00 31.44 27.06 2kkh n GLU 89 CO 0.00 0.00 0.00 0.95 -0.06 0.00 0.00 177.13 178.02 2kkh s THR 90 N -0.53 0.95 -0.02 6.31 -4.23 -1.26 -5.17 115.64 111.70 2kkh s THR 90 Ca -0.05 -1.94 -0.13 0.00 -1.18 0.00 0.00 61.69 58.39 2kkh s THR 90 Cb 0.00 -1.69 0.02 0.00 1.34 0.00 0.00 72.50 72.17 2kkh s THR 90 CO 0.14 -0.76 0.28 -0.55 -0.54 0.00 0.00 174.62 173.19 2kkh s SER 91 N -2.99 -0.17 -0.25 3.99 0.15 -1.26 -5.14 113.70 108.05 2kkh s SER 91 Ca 0.13 0.10 -0.21 0.00 0.70 0.00 0.00 55.95 56.67 2kkh s SER 91 Cb 0.02 0.33 -0.02 0.00 -1.71 0.00 0.00 66.02 64.65 2kkh s SER 91 CO -0.01 -0.39 0.64 0.12 1.20 0.00 0.00 173.24 174.80 2kkh s PHE 92 N -1.13 3.30 0.00 3.44 5.36 -1.26 -4.81 117.98 122.87 2kkh s PHE 92 Ca -0.12 0.86 0.00 0.00 -0.96 0.00 0.00 56.93 56.71 2kkh s PHE 92 Cb -0.05 -2.85 0.00 0.00 -0.34 0.00 0.00 43.02 39.78 2kkh s PHE 92 CO 0.03 -0.31 0.58 0.36 -1.46 0.00 0.00 175.22 174.42 2kkh n LYS 93 N 5.65 0.00 -0.31 10.12 2.85 -1.26 -4.96 118.16 130.25 2kkh n LYS 93 Ca -0.00 -0.24 -0.05 0.00 -1.05 0.00 0.00 58.31 56.97 2kkh n LYS 93 Cb 0.49 0.13 0.08 0.00 -0.65 0.00 0.00 35.03 35.08 2kkh n LYS 93 CO 0.00 0.00 0.00 -0.91 -0.05 0.00 0.00 177.40 176.44 2kkh h ASN 94 N 0.00 1.07 -3.37 -5.58 2.35 -2.08 -3.41 115.58 104.56 2kkh h ASN 94 Ca -0.14 -0.11 -0.52 0.00 -0.55 0.00 0.00 56.30 54.98 2kkh h ASN 94 Cb 1.03 -0.27 0.03 0.00 0.05 0.00 0.00 38.32 39.16 2kkh h ASN 94 CO -0.07 0.87 0.63 -0.54 -1.65 0.00 0.00 177.43 176.67 2kkh s LYS 95 N -5.79 4.41 0.00 0.81 -0.14 -1.26 -5.34 119.74 112.43 2kkh s LYS 95 Ca -0.13 2.00 0.00 0.00 -1.36 0.00 0.00 55.97 56.48 2kkh s LYS 95 Cb 0.16 -3.22 0.00 0.00 -1.68 0.00 0.00 37.83 33.09 2kkh s LYS 95 CO 0.82 -0.23 0.00 1.87 -0.76 0.00 0.00 175.35 177.05