#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 3.21 -0.19 0.00 2.96 -1.26 -5.10 118.68 118.31 2kkh s LEU 3 Ca 0.00 -0.21 -0.08 0.00 -0.22 0.00 0.00 54.13 53.62 2kkh s LEU 3 Cb 0.00 -1.80 -0.04 0.00 0.50 0.00 0.00 46.19 44.84 2kkh s LEU 3 CO 0.00 0.08 0.09 -1.10 -1.32 0.00 0.00 176.35 174.10 2kkh s GLN 4 N 0.90 4.04 0.25 1.98 -1.52 -1.26 -4.99 119.66 119.06 2kkh s GLN 4 Ca 0.00 -0.30 -0.04 0.00 -1.95 0.00 0.00 55.36 53.07 2kkh s GLN 4 Cb -0.14 -3.29 0.29 0.00 -0.22 0.00 0.00 33.01 29.65 2kkh s GLN 4 CO 0.02 0.27 1.79 -0.91 -0.25 0.00 0.00 175.29 176.21 2kkh h ASN 5 N 6.72 0.90 -0.91 5.90 2.35 -1.99 -2.60 115.58 125.95 2kkh h ASN 5 Ca -0.38 -0.17 0.01 0.00 -0.55 0.00 0.00 56.30 55.21 2kkh h ASN 5 Cb 1.16 -0.24 -0.04 0.00 0.05 0.00 0.00 38.32 39.25 2kkh h ASN 5 CO 0.72 0.87 0.60 0.11 -1.65 0.00 0.00 177.43 178.07 2kkh h LYS 6 N 0.93 1.20 -0.69 0.81 1.57 -2.00 -1.46 116.57 116.93 2kkh h LYS 6 Ca 0.20 -0.08 -0.06 0.00 -1.87 0.00 0.00 60.65 58.84 2kkh h LYS 6 Cb 0.31 -0.27 -0.03 0.00 0.08 0.00 0.00 32.23 32.32 2kkh h LYS 6 CO -0.00 0.80 0.19 0.93 -0.57 0.00 0.00 179.45 180.80 2kkh h GLU 7 N 1.24 1.08 -0.34 3.15 4.39 -1.90 -2.30 114.58 119.89 2kkh h GLU 7 Ca 0.33 -0.24 -0.07 0.00 0.34 0.00 0.00 59.36 59.73 2kkh h GLU 7 Cb -0.13 -0.15 -0.02 0.00 -0.10 0.00 0.00 28.75 28.35 2kkh h GLU 7 CO -0.07 0.93 -0.08 0.93 -1.16 0.00 0.00 179.01 179.57 2kkh h GLU 8 N 1.03 0.57 -0.30 2.33 4.39 -1.06 -2.91 114.58 118.63 2kkh h GLU 8 Ca 0.22 -0.16 -0.04 0.00 0.34 0.00 0.00 59.36 59.73 2kkh h GLU 8 Cb 0.32 -0.07 -0.01 0.00 -0.10 0.00 0.00 28.75 28.90 2kkh h GLU 8 CO -0.00 0.65 0.04 1.49 -1.16 0.00 0.00 179.01 180.03 2kkh h GLU 9 N 0.53 0.51 -4.34 2.33 4.57 -0.81 -3.49 114.58 113.88 2kkh h GLU 9 Ca 0.10 -0.14 0.00 0.00 -1.18 0.00 0.00 59.36 58.14 2kkh h GLU 9 Cb 0.46 -0.06 0.00 0.00 -0.16 0.00 0.00 28.75 28.99 2kkh h GLU 9 CO 0.02 0.62 -0.89 1.17 -1.18 0.00 0.00 179.01 178.75 2kkh n LYS 10 N -4.61 -5.23 -0.13 1.92 4.81 -0.91 -4.79 118.16 109.23 2kkh n LYS 10 Ca -0.02 3.68 -0.01 0.00 -0.87 0.00 0.00 58.31 61.09 2kkh n LYS 10 Cb 0.22 -4.04 0.24 0.00 0.02 0.00 0.00 35.03 31.47 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 4.36 0.81 -4.89 1.64 3.64 -1.91 -3.48 116.57 116.74 2kkh h LYS 11 Ca 0.00 -0.12 0.01 0.00 -1.27 0.00 0.00 60.65 59.26 2kkh h LYS 11 Cb 0.00 -0.14 -0.07 0.00 -0.41 0.00 0.00 32.23 31.61 2kkh h LYS 11 CO 0.00 0.67 -1.29 1.17 -2.27 0.00 0.00 179.45 177.73 2kkh n LYS 12 N -4.33 -4.80 -4.22 1.90 3.00 -1.26 -5.05 118.16 103.41 2kkh n LYS 12 Ca 0.05 3.54 -0.19 0.00 -0.00 0.00 0.00 58.31 61.71 2kkh n LYS 12 Cb 0.16 -4.80 -0.15 0.00 0.00 0.00 0.00 35.03 30.24 2kkh n LYS 12 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.40 177.54 2kkh s VAL 13 N -0.62 0.54 -0.88 3.15 -7.23 -1.26 -5.07 120.40 109.04 2kkh s VAL 13 Ca -0.15 -0.21 0.01 0.00 -1.81 0.00 0.00 61.98 59.82 2kkh s VAL 13 Cb 0.01 -0.52 0.32 0.00 0.56 0.00 0.00 36.38 36.75 2kkh s VAL 13 CO 0.41 0.19 1.44 1.17 -0.31 0.00 0.00 175.10 178.01 2kkh n LYS 14 N 3.50 4.44 -4.04 4.82 4.81 -1.26 -4.99 118.16 125.44 2kkh n LYS 14 Ca -0.20 -4.70 -0.09 0.00 -0.87 0.00 0.00 58.31 52.44 2kkh n LYS 14 Cb 0.54 -2.40 -0.08 0.00 0.02 0.00 0.00 35.03 33.11 2kkh n LYS 14 CO 0.00 0.00 0.00 0.15 1.17 0.00 0.00 177.40 178.72 2kkh s LYS 15 N -3.67 1.00 0.30 1.64 1.02 -1.26 -5.12 119.74 113.64 2kkh s LYS 15 Ca 0.40 -1.27 0.00 0.00 0.02 0.00 0.00 55.97 55.12 2kkh s LYS 15 Cb 0.18 0.31 0.00 0.00 -0.52 0.00 0.00 37.83 37.80 2kkh s LYS 15 CO -0.08 -0.32 0.00 1.28 -0.92 0.00 0.00 175.35 175.31 2kkh n LEU 16 N -0.13 -0.58 -4.15 3.17 7.99 -1.26 -4.72 117.00 117.32 2kkh n LEU 16 Ca -0.08 1.30 -0.34 0.00 -0.01 0.00 0.00 56.01 56.88 2kkh n LEU 16 Cb 0.63 -3.59 -0.14 0.00 -0.11 0.00 0.00 43.42 40.21 2kkh n LEU 16 CO 0.27 -2.62 -0.38 -1.58 -1.51 0.00 0.00 177.39 171.57 2kkh s GLN 17 N -2.47 2.41 0.05 3.23 0.74 -1.10 -5.02 119.66 117.50 2kkh s GLN 17 Ca 0.00 -1.27 -0.30 0.00 0.05 0.00 0.00 55.36 53.84 2kkh s GLN 17 Cb 0.00 -3.11 -0.04 0.00 1.10 0.00 0.00 33.01 30.96 2kkh s GLN 17 CO 0.00 -0.60 1.04 0.15 -0.55 0.00 0.00 175.29 175.33 2kkh s LYS 18 N 1.22 4.56 0.05 1.67 1.02 -1.26 -3.72 119.74 123.28 2kkh s LYS 18 Ca -0.06 1.53 0.03 0.00 0.02 0.00 0.00 55.97 57.49 2kkh s LYS 18 Cb -0.20 -3.40 -0.03 0.00 -0.52 0.00 0.00 37.83 33.69 2kkh s LYS 18 CO -0.02 -0.04 -0.09 -1.12 -0.92 0.00 0.00 175.35 173.16 2kkh s SER 19 N 0.75 1.05 -0.14 2.83 0.01 -1.23 -5.08 113.70 111.89 2kkh s SER 19 Ca 0.52 -0.57 -0.00 0.00 1.31 0.00 0.00 55.95 57.22 2kkh s SER 19 Cb -0.24 0.02 -0.01 0.00 0.21 0.00 0.00 66.02 65.99 2kkh s SER 19 CO 0.29 -0.17 -0.14 -0.31 0.41 0.00 0.00 173.24 173.32 2kkh s TYR 20 N -1.36 2.80 -0.19 2.43 2.02 -1.26 -3.55 117.35 118.24 2kkh s TYR 20 Ca -0.08 -0.74 0.01 0.00 -0.37 0.00 0.00 57.07 55.89 2kkh s TYR 20 Cb -0.10 -1.86 0.03 0.00 -0.40 0.00 0.00 41.96 39.63 2kkh s TYR 20 CO 0.01 -0.28 -0.18 -0.06 -1.57 0.00 0.00 175.55 173.47 2kkh s PHE 21 N 0.47 2.80 0.24 2.71 0.40 -1.12 -0.97 117.98 122.50 2kkh s PHE 21 Ca -0.10 -1.71 -0.30 0.00 -0.60 0.00 0.00 56.93 54.23 2kkh s PHE 21 Cb -0.16 -1.90 -0.09 0.00 0.51 0.00 0.00 43.02 41.39 2kkh s PHE 21 CO 0.05 -0.81 0.98 -0.51 0.70 0.00 0.00 175.22 175.63 2kkh s ASP 22 N 1.28 7.54 -0.12 1.36 1.01 0.46 -3.76 116.67 124.45 2kkh s ASP 22 Ca 0.03 2.02 0.02 0.00 0.71 0.00 0.00 52.55 55.33 2kkh s ASP 22 Cb -0.14 -2.61 0.01 0.00 1.01 0.00 0.00 42.92 41.19 2kkh s ASP 22 CO -0.12 0.07 -0.18 0.68 0.21 0.00 0.00 175.17 175.83 2kkh s VAL 23 N -1.08 1.75 -0.06 -1.27 -7.23 -1.26 -1.32 120.40 109.93 2kkh s VAL 23 Ca 0.42 -0.80 0.13 0.00 -1.81 0.00 0.00 61.98 59.93 2kkh s VAL 23 Cb -0.27 -1.56 -0.20 0.00 0.56 0.00 0.00 36.38 34.90 2kkh s VAL 23 CO 0.34 0.49 0.31 0.18 -0.31 0.00 0.00 175.10 176.11 2kkh n LEU 24 N 4.07 0.04 -1.21 1.32 4.77 -0.53 -4.39 117.00 121.08 2kkh n LEU 24 Ca -0.20 -0.04 0.05 0.00 -0.03 0.00 0.00 56.01 55.80 2kkh n LEU 24 Cb 0.52 0.00 0.23 0.00 -2.33 0.00 0.00 43.42 41.83 2kkh n LEU 24 CO 0.25 0.01 0.63 0.61 -1.33 0.00 0.00 177.39 177.57 2kkh n GLY 25 N 1.71 2.07 3.71 -0.72 0.00 -1.13 -4.91 105.19 105.91 2kkh n GLY 25 Ca -0.02 -0.53 -0.42 0.00 0.00 0.00 0.00 46.02 45.05 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 -1.90 4.36 -0.03 -0.61 1.10 -1.26 -4.72 121.20 118.14 2kkh s ILE 26 Ca 0.32 1.69 0.04 0.00 -0.51 0.00 0.00 60.65 62.18 2kkh s ILE 26 Cb 0.22 -4.08 -0.00 0.00 0.15 0.00 0.00 42.46 38.75 2kkh s ILE 26 CO 0.12 0.11 -0.15 0.00 -2.11 0.00 0.00 174.94 172.91 2kkh n THR 29 N 0.00 0.00 0.31 0.00 5.66 -1.26 -4.73 114.28 114.26 2kkh n THR 29 Ca 0.00 -0.24 0.20 0.00 -3.05 0.00 0.00 64.05 60.97 2kkh n THR 29 Cb 0.00 1.28 1.02 0.00 -1.55 0.00 0.00 70.33 71.08 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 0.00 0.00 0.53 1.09 0.87 -2.05 0.78 113.55 114.76 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 0.14 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.10 2kkh h SER 30 CO 0.00 0.00 -0.18 -0.62 -0.53 0.00 0.00 176.83 175.50 2kkh n GLU 31 N -2.96 0.39 -0.16 2.24 4.71 -1.26 -4.15 120.64 119.45 2kkh n GLU 31 Ca -0.02 -0.14 -0.10 0.00 -0.01 0.00 0.00 57.16 56.88 2kkh n GLU 31 Cb 0.12 -1.50 -0.06 0.00 -1.01 0.00 0.00 31.44 29.00 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 0.34 0.07 -0.81 2.62 2.07 -1.17 0.30 116.25 119.68 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 0.43 0.07 -0.06 0.00 -1.52 0.00 0.00 31.29 30.21 2kkh h VAL 32 CO 0.00 0.00 0.48 1.55 0.02 0.00 0.00 177.57 179.62 2kkh h PRO 33 N -0.31 0.84 -0.50 1.57 0.13 -1.79 -1.47 132.00 130.46 2kkh h PRO 33 Ca 0.13 -0.05 -0.04 0.00 -0.87 0.00 0.00 66.00 65.17 2kkh h PRO 33 Cb 0.58 -0.19 -0.02 0.00 0.13 0.00 0.00 31.00 31.50 2kkh h PRO 33 CO -0.62 0.55 0.15 0.82 -0.23 0.00 0.00 178.00 178.68 2kkh h ILE 34 N 0.86 1.23 -0.43 -3.56 2.04 -1.42 -0.60 117.51 115.63 2kkh h ILE 34 Ca 0.36 -0.77 -0.02 0.00 1.00 0.00 0.00 64.86 65.44 2kkh h ILE 34 Cb 0.22 0.79 -0.02 0.00 -0.74 0.00 0.00 36.82 37.07 2kkh h ILE 34 CO -0.19 0.28 0.20 0.40 0.00 0.00 0.00 178.15 178.84 2kkh h ILE 35 N 0.68 1.18 -0.21 -0.67 2.04 0.10 -2.09 117.51 118.54 2kkh h ILE 35 Ca 0.16 -0.52 -0.07 0.00 1.00 0.00 0.00 64.86 65.43 2kkh h ILE 35 Cb 0.28 0.73 -0.01 0.00 -0.74 0.00 0.00 36.82 37.07 2kkh h ILE 35 CO -0.00 0.20 -0.17 -0.33 0.00 0.00 0.00 178.15 177.84 2kkh h GLU 36 N 0.55 0.36 -0.65 2.37 5.08 -1.13 -2.64 114.58 118.53 2kkh h GLU 36 Ca 0.15 -0.10 -0.06 0.00 -1.00 0.00 0.00 59.36 58.34 2kkh h GLU 36 Cb 0.13 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.31 2kkh h GLU 36 CO -0.02 0.53 0.15 -0.91 -1.00 0.00 0.00 179.01 177.76 2kkh h ASN 37 N 0.33 0.96 -0.44 1.42 2.35 -0.63 -1.76 115.58 117.82 2kkh h ASN 37 Ca 0.06 -0.19 -0.02 0.00 -0.55 0.00 0.00 56.30 55.60 2kkh h ASN 37 Cb 0.50 -0.25 -0.02 0.00 0.05 0.00 0.00 38.32 38.60 2kkh h ASN 37 CO 0.03 0.93 0.20 0.40 -1.65 0.00 0.00 177.43 177.34 2kkh h ILE 38 N 0.97 1.19 -0.69 2.81 2.04 -1.03 -2.55 117.51 120.25 2kkh h ILE 38 Ca 0.21 -0.55 -0.06 0.00 1.00 0.00 0.00 64.86 65.45 2kkh h ILE 38 Cb 0.35 0.74 -0.03 0.00 -0.74 0.00 0.00 36.82 37.14 2kkh h ILE 38 CO 0.00 0.21 0.18 -0.07 0.00 0.00 0.00 178.15 178.47 2kkh h LEU 39 N 0.56 1.03 -1.21 1.44 4.07 -1.39 -2.54 115.31 117.28 2kkh h LEU 39 Ca 0.15 -0.21 0.08 0.00 0.08 0.00 0.00 57.88 57.98 2kkh h LEU 39 Cb 0.14 -0.27 -0.06 0.00 1.08 0.00 0.00 40.66 41.56 2kkh h LEU 39 CO -0.02 0.98 0.56 0.50 -1.08 0.00 0.00 178.44 179.38 2kkh h LYS 40 N 1.04 0.89 -0.89 1.13 3.64 -0.99 -0.83 116.57 120.55 2kkh h LYS 40 Ca 0.22 -0.05 -0.02 0.00 -1.27 0.00 0.00 60.65 59.52 2kkh h LYS 40 Cb 0.34 -0.20 -0.04 0.00 -0.41 0.00 0.00 32.23 31.92 2kkh h LYS 40 CO -0.00 0.59 0.47 1.03 -2.27 0.00 0.00 179.45 179.27 2kkh h SER 41 N 0.92 1.13 -3.82 4.20 0.87 -1.06 -3.42 113.55 112.36 2kkh h SER 41 Ca 0.39 -0.11 -0.52 0.00 -1.23 0.00 0.00 61.79 60.32 2kkh h SER 41 Cb 0.30 -0.29 0.05 0.00 -0.44 0.00 0.00 62.40 62.02 2kkh h SER 41 CO -0.15 0.92 0.59 -0.76 -0.53 0.00 0.00 176.83 176.89 2kkh s LEU 42 N -9.89 4.46 -0.40 2.23 1.43 -0.32 -5.00 118.68 111.20 2kkh s LEU 42 Ca -0.13 2.54 -0.14 0.00 -1.03 0.00 0.00 54.13 55.37 2kkh s LEU 42 Cb 0.17 -3.64 0.02 0.00 0.03 0.00 0.00 46.19 42.76 2kkh s LEU 42 CO 0.83 -0.42 0.28 -1.81 0.23 0.00 0.00 176.35 175.46 2kkh s ASP 43 N -0.53 6.06 0.00 2.29 1.01 -1.26 -4.26 116.67 119.97 2kkh s ASP 43 Ca 0.48 -0.84 0.00 0.00 0.71 0.00 0.00 52.55 52.90 2kkh s ASP 43 Cb -0.37 -2.14 0.00 0.00 1.01 0.00 0.00 42.92 41.42 2kkh s ASP 43 CO 0.48 -0.41 0.00 0.61 0.21 0.00 0.00 175.17 176.06 2kkh n GLY 44 N 5.13 0.84 3.71 0.21 0.00 -1.26 -4.59 105.19 109.23 2kkh n GLY 44 Ca -0.11 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.49 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 4.09 -0.23 1.61 -7.23 -1.26 -3.01 120.40 114.38 2kkh s VAL 45 Ca 0.00 1.49 -0.15 0.00 -1.81 0.00 0.00 61.98 61.51 2kkh s VAL 45 Cb 0.00 -3.96 -0.17 0.00 0.56 0.00 0.00 36.38 32.81 2kkh s VAL 45 CO 0.00 0.09 -0.03 0.29 -0.31 0.00 0.00 175.10 175.15 2kkh n LYS 46 N 4.18 0.60 -3.59 4.82 4.76 0.11 -4.98 118.16 124.06 2kkh n LYS 46 Ca 0.09 0.38 -0.12 0.00 -2.87 0.00 0.00 58.31 55.80 2kkh n LYS 46 Cb 0.46 -1.63 -0.05 0.00 -1.84 0.00 0.00 35.03 31.98 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 -2.45 1.07 0.13 1.97 -1.05 -1.21 -5.01 118.70 112.14 2kkh s GLU 47 Ca -0.33 -0.54 -0.22 0.00 -0.15 0.00 0.00 54.97 53.73 2kkh s GLU 47 Cb 0.10 0.48 0.06 0.00 -0.44 0.00 0.00 34.13 34.33 2kkh s GLU 47 CO 0.57 -0.42 0.57 1.52 0.95 0.00 0.00 175.26 178.45 2kkh s TYR 48 N -3.36 -0.49 -0.07 4.83 -0.85 -1.26 -0.45 117.35 115.70 2kkh s TYR 48 Ca -0.00 0.34 -0.04 0.00 -0.52 0.00 0.00 57.07 56.85 2kkh s TYR 48 Cb 0.01 0.48 0.03 0.00 0.38 0.00 0.00 41.96 42.86 2kkh s TYR 48 CO -0.09 -0.79 0.16 0.45 -1.52 0.00 0.00 175.55 173.76 2kkh s SER 49 N -2.57 -0.15 -0.33 -0.18 0.15 -0.83 -5.02 113.70 104.78 2kkh s SER 49 Ca -0.00 0.33 -0.12 0.00 0.70 0.00 0.00 55.95 56.86 2kkh s SER 49 Cb -0.00 0.26 -0.02 0.00 -1.71 0.00 0.00 66.02 64.55 2kkh s SER 49 CO -0.10 -0.12 0.22 -0.69 1.20 0.00 0.00 173.24 173.75 2kkh s VAL 50 N 0.82 5.18 -0.38 4.45 1.01 -1.26 -3.12 120.40 127.10 2kkh s VAL 50 Ca -0.06 -0.21 -0.01 0.00 0.00 0.00 0.00 61.98 61.70 2kkh s VAL 50 Cb -0.08 -3.64 0.10 0.00 0.00 0.00 0.00 36.38 32.76 2kkh s VAL 50 CO -0.04 0.03 0.14 -0.63 0.00 0.00 0.00 175.10 174.59 2kkh s ILE 51 N 1.71 2.97 0.08 2.22 1.01 -1.07 -4.95 121.20 123.17 2kkh s ILE 51 Ca 0.06 -2.06 -0.14 0.00 0.00 0.00 0.00 60.65 58.51 2kkh s ILE 51 Cb -0.17 -3.04 -0.20 0.00 0.01 0.00 0.00 42.46 39.06 2kkh s ILE 51 CO 0.10 -0.60 1.23 0.58 0.00 0.00 0.00 174.94 176.25 2kkh h VAL 52 N 6.44 1.29 -0.87 2.92 2.07 -1.92 -1.46 116.25 124.72 2kkh h VAL 52 Ca -0.12 -2.12 0.16 0.00 0.82 0.00 0.00 66.70 65.45 2kkh h VAL 52 Cb 1.04 2.24 -0.07 0.00 -1.52 0.00 0.00 31.29 32.99 2kkh h VAL 52 CO 0.63 0.66 0.57 -0.65 0.02 0.00 0.00 177.57 178.80 2kkh h PRO 53 N 0.41 0.54 -0.28 1.57 0.11 -1.95 -0.48 132.00 131.92 2kkh h PRO 53 Ca -0.10 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.98 2kkh h PRO 53 Cb 1.55 -0.12 0.00 0.00 0.11 0.00 0.00 31.00 32.53 2kkh h PRO 53 CO 0.18 0.36 0.00 0.45 -0.21 0.00 0.00 178.00 178.78 2kkh n SER 54 N -4.54 3.59 -3.64 -2.05 2.88 -1.24 -4.97 113.62 103.66 2kkh n SER 54 Ca 0.18 -2.74 -0.28 0.00 -1.33 0.00 0.00 58.87 54.69 2kkh n SER 54 Cb 0.55 -0.46 -0.06 0.00 -0.75 0.00 0.00 64.21 63.50 2kkh n SER 54 CO 0.00 0.00 0.00 -2.11 -1.23 0.00 0.00 175.04 171.70 2kkh n ARG 55 N -0.26 -0.83 -4.79 -1.46 1.85 -0.19 -4.87 116.66 106.12 2kkh n ARG 55 Ca 0.18 0.09 -0.26 0.00 -1.00 0.00 0.00 57.85 56.86 2kkh n ARG 55 Cb 0.76 -3.11 -0.16 0.00 -1.05 0.00 0.00 32.46 28.89 2kkh n ARG 55 CO 0.00 0.00 0.00 0.99 -0.01 0.00 0.00 177.63 178.61 2kkh s THR 56 N -2.82 1.40 -0.10 8.89 2.01 -0.61 -4.50 115.64 119.90 2kkh s THR 56 Ca 0.47 -0.66 0.04 0.00 0.31 0.00 0.00 61.69 61.85 2kkh s THR 56 Cb -0.27 -1.23 0.00 0.00 0.01 0.00 0.00 72.50 71.01 2kkh s THR 56 CO 0.71 0.41 -0.24 -0.69 -0.69 0.00 0.00 174.62 174.12 2kkh s VAL 57 N 0.33 2.06 0.02 3.82 1.01 -1.25 -2.60 120.40 123.79 2kkh s VAL 57 Ca -0.10 -1.02 0.07 0.00 0.00 0.00 0.00 61.98 60.93 2kkh s VAL 57 Cb -0.14 -1.78 -0.02 0.00 0.00 0.00 0.00 36.38 34.44 2kkh s VAL 57 CO 0.04 0.56 -0.21 0.27 0.00 0.00 0.00 175.10 175.75 2kkh s ILE 58 N 0.37 1.71 -0.13 2.22 -5.25 -1.18 -2.80 121.20 116.13 2kkh s ILE 58 Ca -0.18 -1.09 -0.11 0.00 -0.99 0.00 0.00 60.65 58.27 2kkh s ILE 58 Cb -0.18 -1.46 0.04 0.00 2.95 0.00 0.00 42.46 43.81 2kkh s ILE 58 CO 0.08 0.33 0.34 0.54 -1.79 0.00 0.00 174.94 174.44 2kkh s VAL 59 N -0.68 -0.00 -0.19 8.37 0.11 -1.23 -1.97 120.40 124.81 2kkh s VAL 59 Ca 0.08 0.02 -0.06 0.00 -2.93 0.00 0.00 61.98 59.09 2kkh s VAL 59 Cb -0.09 -0.48 -0.03 0.00 -1.53 0.00 0.00 36.38 34.25 2kkh s VAL 59 CO 0.01 0.01 0.03 -0.69 -3.33 0.00 0.00 175.10 171.12 2kkh s VAL 60 N 0.35 4.34 0.16 2.04 1.01 0.40 -3.52 120.40 125.20 2kkh s VAL 60 Ca -0.01 -0.19 -0.17 0.00 0.00 0.00 0.00 61.98 61.61 2kkh s VAL 60 Cb -0.03 -2.96 0.03 0.00 0.00 0.00 0.00 36.38 33.42 2kkh s VAL 60 CO -0.01 0.44 0.47 -1.38 0.00 0.00 0.00 175.10 174.62 2kkh s HIS 61 N 0.67 -0.17 -0.28 5.22 -3.43 -1.24 0.04 115.29 116.09 2kkh s HIS 61 Ca 0.01 -0.15 -0.24 0.00 -0.80 0.00 0.00 55.06 53.88 2kkh s HIS 61 Cb -0.14 0.34 -0.00 0.00 -1.43 0.00 0.00 32.58 31.35 2kkh s HIS 61 CO 0.02 -0.82 0.82 0.34 -2.00 0.00 0.00 174.74 173.10 2kkh s ASP 62 N -2.84 6.74 0.22 7.38 2.15 -1.16 -2.69 116.67 126.47 2kkh s ASP 62 Ca 0.06 0.83 -0.08 0.00 0.43 0.00 0.00 52.55 53.79 2kkh s ASP 62 Cb 0.00 -2.43 0.21 0.00 -0.30 0.00 0.00 42.92 40.41 2kkh s ASP 62 CO -0.07 -0.59 1.88 -1.28 -0.17 0.00 0.00 175.17 174.94 2kkh h SER 63 N 7.95 0.91 -0.07 -0.34 0.87 -1.88 0.31 113.55 121.30 2kkh h SER 63 Ca -0.24 -0.01 -0.00 0.00 -1.23 0.00 0.00 61.79 60.31 2kkh h SER 63 Cb 1.09 -0.22 -0.00 0.00 -0.44 0.00 0.00 62.40 62.83 2kkh h SER 63 CO 0.89 0.64 0.04 0.25 -0.53 0.00 0.00 176.83 178.12 2kkh h LEU 64 N 1.07 0.09 -0.19 2.23 6.46 -2.00 -3.09 115.31 119.89 2kkh h LEU 64 Ca 0.32 -0.08 -0.03 0.00 -0.12 0.00 0.00 57.88 57.96 2kkh h LEU 64 Cb -0.06 -0.02 -0.01 0.00 -0.73 0.00 0.00 40.66 39.84 2kkh h LEU 64 CO -0.09 0.15 -0.02 0.25 -0.62 0.00 0.00 178.44 178.11 2kkh h LEU 65 N 0.03 0.34 -7.57 2.25 6.46 -1.87 -3.44 115.31 111.51 2kkh h LEU 65 Ca 0.03 -0.33 -0.24 0.00 -0.12 0.00 0.00 57.88 57.22 2kkh h LEU 65 Cb 0.07 -0.09 -0.30 0.00 -0.73 0.00 0.00 40.66 39.61 2kkh h LEU 65 CO -0.00 0.59 -0.64 -0.51 -0.62 0.00 0.00 178.44 177.26 2kkh s ILE 66 N -4.90 -0.02 0.50 4.05 2.07 0.11 -5.01 121.20 118.00 2kkh s ILE 66 Ca -0.14 0.09 -0.14 0.00 -1.41 0.00 0.00 60.65 59.05 2kkh s ILE 66 Cb 0.06 -0.14 -0.07 0.00 0.13 0.00 0.00 42.46 42.44 2kkh s ILE 66 CO 0.73 0.04 0.93 -0.94 -1.91 0.00 0.00 174.94 173.79 2kkh s SER 67 N 0.53 6.54 0.50 4.50 1.04 -1.22 -3.49 113.70 122.10 2kkh s SER 67 Ca -0.04 1.42 0.21 0.00 0.48 0.00 0.00 55.95 58.02 2kkh s SER 67 Cb -0.06 -2.45 1.28 0.00 0.10 0.00 0.00 66.02 64.90 2kkh s SER 67 CO -0.02 -0.57 2.06 1.55 0.98 0.00 0.00 173.24 177.24 2kkh h PRO 68 N 0.84 0.00 -0.58 4.02 0.13 -1.93 -2.52 132.00 131.96 2kkh h PRO 68 Ca -0.47 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 64.63 2kkh h PRO 68 Cb 1.19 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.29 2kkh h PRO 68 CO 0.62 0.13 0.20 0.74 -0.23 0.00 0.00 178.00 179.46 2kkh h PHE 69 N 0.00 0.87 -0.81 1.56 0.04 -2.00 -2.41 116.94 114.19 2kkh h PHE 69 Ca -0.00 -0.06 -0.02 0.00 2.80 0.00 0.00 57.97 60.69 2kkh h PHE 69 Cb 0.27 -0.26 -0.04 0.00 2.20 0.00 0.00 35.95 38.12 2kkh h PHE 69 CO 0.00 0.69 0.42 0.37 -0.60 0.00 0.00 178.31 179.19 2kkh h GLN 70 N 0.84 1.15 -0.45 1.51 5.75 -1.84 0.06 115.11 122.13 2kkh h GLN 70 Ca 0.20 -0.15 -0.03 0.00 -0.15 0.00 0.00 58.65 58.52 2kkh h GLN 70 Cb 0.21 -0.22 -0.02 0.00 1.07 0.00 0.00 27.48 28.52 2kkh h GLN 70 CO -0.01 0.86 0.16 0.82 -2.65 0.00 0.00 178.83 178.01 2kkh h ILE 71 N 1.13 1.21 -0.45 2.39 2.04 -1.52 -0.04 117.51 122.27 2kkh h ILE 71 Ca 0.28 -0.68 -0.04 0.00 1.00 0.00 0.00 64.86 65.42 2kkh h ILE 71 Cb 0.07 0.81 -0.02 0.00 -0.74 0.00 0.00 36.82 36.94 2kkh h ILE 71 CO -0.04 0.25 0.11 0.00 0.00 0.00 0.00 178.15 178.47 2kkh h ALA 72 N 1.01 0.60 -0.81 1.87 0.00 -1.09 -2.60 119.26 118.23 2kkh h ALA 72 Ca 0.15 -0.20 -0.04 0.00 0.00 0.00 0.00 54.91 54.82 2kkh h ALA 72 Cb 0.22 -0.17 -0.04 0.00 0.00 0.00 0.00 17.79 17.80 2kkh h ALA 72 CO -0.01 0.28 0.34 0.87 0.00 0.00 0.00 179.25 180.74 2kkh h LYS 73 N 0.61 1.20 -0.97 0.00 1.57 -0.82 -2.31 116.57 115.84 2kkh h LYS 73 Ca 0.14 -0.21 0.05 0.00 -1.87 0.00 0.00 60.65 58.76 2kkh h LYS 73 Cb 0.32 -0.20 -0.06 0.00 0.08 0.00 0.00 32.23 32.37 2kkh h LYS 73 CO 0.00 0.96 0.63 0.00 -0.57 0.00 0.00 179.45 180.47 2kkh h ALA 74 N 1.18 1.31 -0.58 3.86 0.00 -0.75 -1.50 119.26 122.78 2kkh h ALA 74 Ca 0.27 -0.03 -0.09 0.00 0.00 0.00 0.00 54.91 55.06 2kkh h ALA 74 Cb 0.19 -0.32 -0.02 0.00 0.00 0.00 0.00 17.79 17.64 2kkh h ALA 74 CO -0.03 0.47 -0.01 -0.07 0.00 0.00 0.00 179.25 179.61 2kkh h LEU 75 N 1.18 0.99 -0.97 0.00 3.38 -1.08 -2.89 115.31 115.92 2kkh h LEU 75 Ca 0.40 -0.28 -0.03 0.00 0.09 0.00 0.00 57.88 58.06 2kkh h LEU 75 Cb 0.08 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 40.53 2kkh h LEU 75 CO -0.15 1.04 0.34 0.78 0.09 0.00 0.00 178.44 180.54 2kkh h ASN 76 N 0.92 0.98 -1.04 -0.43 2.35 -0.78 -2.26 115.58 115.33 2kkh h ASN 76 Ca 0.17 -0.12 0.28 0.00 -0.55 0.00 0.00 56.30 56.07 2kkh h ASN 76 Cb 0.55 -0.25 -0.07 0.00 0.05 0.00 0.00 38.32 38.59 2kkh h ASN 76 CO 0.03 0.84 0.70 -0.33 -1.65 0.00 0.00 177.43 177.03 2kkh h GLU 77 N 1.06 0.22 -1.89 0.81 5.08 -1.10 0.11 114.58 118.87 2kkh h GLU 77 Ca 0.25 -0.01 -0.13 0.00 -1.00 0.00 0.00 59.36 58.47 2kkh h GLU 77 Cb 0.14 -0.05 -0.05 0.00 0.50 0.00 0.00 28.75 29.29 2kkh h GLU 77 CO -0.03 0.15 0.05 0.00 -1.00 0.00 0.00 179.01 178.18 2kkh n ALA 78 N -2.60 4.75 -1.57 3.43 0.00 -0.85 -4.73 120.51 118.94 2kkh n ALA 78 Ca 0.23 -0.82 -0.02 0.00 0.00 0.00 0.00 53.44 52.84 2kkh n ALA 78 Cb 0.97 -1.35 -0.01 0.00 0.00 0.00 0.00 19.45 19.06 2kkh n ALA 78 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 177.50 180.39 2kkh n ARG 79 N 1.36 -1.70 0.00 0.00 1.85 0.36 -4.83 116.66 113.70 2kkh n ARG 79 Ca 0.16 0.10 0.00 0.00 -1.00 0.00 0.00 57.85 57.11 2kkh n ARG 79 Cb 0.58 -4.30 0.00 0.00 -1.05 0.00 0.00 32.46 27.69 2kkh n ARG 79 CO 0.00 0.00 0.00 -0.11 -0.01 0.00 0.00 177.63 177.51 2kkh n LEU 80 N -1.63 0.00 -3.15 2.89 7.94 -1.15 -5.06 117.00 116.84 2kkh n LEU 80 Ca -0.02 0.00 0.05 0.00 -1.11 0.00 0.00 56.01 54.94 2kkh n LEU 80 Cb 0.22 0.00 -0.00 0.00 0.53 0.00 0.00 43.42 44.17 2kkh n LEU 80 CO 0.03 0.00 0.51 -0.70 -1.11 0.00 0.00 177.39 176.12 2kkh s GLU 81 N 2.11 0.16 0.02 1.96 2.56 -1.26 -4.81 118.70 119.44 2kkh s GLU 81 Ca 0.00 0.17 -0.02 0.00 0.00 0.00 0.00 54.97 55.12 2kkh s GLU 81 Cb 0.00 0.08 -0.02 0.00 2.00 0.00 0.00 34.13 36.20 2kkh s GLU 81 CO 0.00 -0.29 0.01 0.00 -0.56 0.00 0.00 175.26 174.43 2kkh s ALA 82 N 2.95 0.02 0.10 6.30 0.00 -1.26 -1.45 121.76 128.41 2kkh s ALA 82 Ca 0.23 -0.49 -0.18 0.00 0.00 0.00 0.00 51.96 51.52 2kkh s ALA 82 Cb -0.03 0.15 0.04 0.00 0.00 0.00 0.00 23.12 23.28 2kkh s ALA 82 CO -0.22 -0.18 0.44 0.54 0.00 0.00 0.00 175.76 176.34 2kkh s ASN 83 N -1.50 -0.30 0.45 0.00 6.03 -0.43 -4.79 114.94 114.39 2kkh s ASN 83 Ca -0.15 -0.14 -0.23 0.00 -1.03 0.00 0.00 52.86 51.31 2kkh s ASN 83 Cb -0.09 0.47 -0.08 0.00 -3.03 0.00 0.00 41.25 38.53 2kkh s ASN 83 CO -0.01 -0.80 1.15 -0.69 -2.03 0.00 0.00 177.10 174.73 2kkh s VAL 84 N -3.28 3.20 0.78 3.54 1.01 -1.26 -0.40 120.40 123.99 2kkh s VAL 84 Ca -0.00 0.91 -0.17 0.00 0.00 0.00 0.00 61.98 62.72 2kkh s VAL 84 Cb 0.01 -3.47 -0.15 0.00 0.00 0.00 0.00 36.38 32.77 2kkh s VAL 84 CO -0.08 -0.00 -0.52 -2.11 0.00 0.00 0.00 175.10 172.39 2kkh n ARG 85 N -0.38 0.00 -4.20 2.72 1.85 -0.15 -4.75 116.66 111.75 2kkh n ARG 85 Ca 0.07 0.00 -0.18 0.00 -1.00 0.00 0.00 57.85 56.74 2kkh n ARG 85 Cb 0.48 -0.98 -0.12 0.00 -1.05 0.00 0.00 32.46 30.79 2kkh n ARG 85 CO 0.00 0.00 0.00 0.14 -0.01 0.00 0.00 177.63 177.76 2kkh s VAL 86 N -1.95 0.99 0.21 8.89 -7.23 -1.26 -5.04 120.40 115.01 2kkh s VAL 86 Ca 0.46 -1.14 -0.07 0.00 -1.81 0.00 0.00 61.98 59.41 2kkh s VAL 86 Cb -0.30 -0.95 0.11 0.00 0.56 0.00 0.00 36.38 35.80 2kkh s VAL 86 CO 0.74 -0.18 1.72 0.78 -0.31 0.00 0.00 175.10 177.85 2kkh h ASN 87 N 4.56 1.03 0.00 4.85 -0.26 -2.05 -3.46 115.58 120.25 2kkh h ASN 87 Ca -0.39 -0.23 0.00 0.00 -0.56 0.00 0.00 56.30 55.12 2kkh h ASN 87 Cb 1.19 -0.27 0.00 0.00 -1.06 0.00 0.00 38.32 38.18 2kkh h ASN 87 CO 0.42 1.01 0.00 0.61 -1.06 0.00 0.00 177.43 178.40 2kkh n GLY 88 N -0.64 0.68 3.72 2.83 0.00 -1.26 -5.03 105.19 105.50 2kkh n GLY 88 Ca 0.05 -0.30 -0.42 0.00 0.00 0.00 0.00 46.02 45.35 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 -2.57 2.33 0.00 1.61 0.28 -1.26 -4.90 120.64 116.13 2kkh n GLU 89 Ca 0.00 0.82 0.10 0.00 -0.16 0.00 0.00 57.16 57.91 2kkh n GLU 89 Cb 0.00 -2.46 0.01 0.00 1.43 0.00 0.00 31.44 30.42 2kkh n GLU 89 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 177.13 177.22 2kkh n THR 90 N 0.54 0.00 -2.32 3.84 -2.24 -1.26 -4.98 114.28 107.87 2kkh n THR 90 Ca 0.04 -0.33 -0.36 0.00 -2.27 0.00 0.00 64.05 61.12 2kkh n THR 90 Cb 0.37 1.26 -0.01 0.00 -2.10 0.00 0.00 70.33 69.84 2kkh n THR 90 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 2kkh s SER 91 N -2.11 6.22 0.35 3.42 1.04 -1.26 -4.93 113.70 116.43 2kkh s SER 91 Ca 0.17 2.22 0.18 0.00 0.48 0.00 0.00 55.95 59.01 2kkh s SER 91 Cb 0.16 -2.59 0.56 0.00 0.10 0.00 0.00 66.02 64.24 2kkh s SER 91 CO 0.45 -0.88 1.67 0.15 0.98 0.00 0.00 173.24 175.61 2kkh h PHE 92 N 1.98 0.00 -5.20 5.02 3.57 -2.04 -3.49 116.94 116.78 2kkh h PHE 92 Ca -0.49 0.00 0.01 0.00 3.53 0.00 0.00 57.97 61.01 2kkh h PHE 92 Cb 1.24 0.00 -0.10 0.00 2.79 0.00 0.00 35.95 39.88 2kkh h PHE 92 CO 0.54 0.40 -1.28 1.17 -2.23 0.00 0.00 178.31 176.92 2kkh n LYS 93 N -3.46 -4.02 -2.71 1.11 4.81 -1.26 -4.91 118.16 107.72 2kkh n LYS 93 Ca 0.00 3.06 -0.41 0.00 -0.87 0.00 0.00 58.31 60.09 2kkh n LYS 93 Cb 0.56 -4.24 -0.05 0.00 0.02 0.00 0.00 35.03 31.32 2kkh n LYS 93 CO 0.00 0.00 0.00 -0.80 1.17 0.00 0.00 177.40 177.77 2kkh s ASN 94 N -0.53 7.54 0.17 3.14 0.02 -1.26 -4.89 114.94 119.12 2kkh s ASN 94 Ca -0.22 1.89 0.00 0.00 -1.02 0.00 0.00 52.86 53.51 2kkh s ASN 94 Cb 0.01 -2.60 0.00 0.00 0.02 0.00 0.00 41.25 38.69 2kkh s ASN 94 CO 0.61 0.02 0.00 0.29 0.02 0.00 0.00 177.10 178.03 2kkh n LYS 95 N 2.17 0.00 0.00 -0.60 4.76 -1.26 -5.32 118.16 117.91 2kkh n LYS 95 Ca 0.00 0.00 0.16 0.00 -2.87 0.00 0.00 58.31 55.60 2kkh n LYS 95 Cb 0.48 0.00 0.94 0.00 -1.84 0.00 0.00 35.03 34.61 2kkh n LYS 95 CO 0.00 0.00 0.00 1.87 -1.37 0.00 0.00 177.40 177.90