#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 4.61 0.83 0.00 2.01 -1.26 -5.06 118.68 119.82 2kkh s LEU 3 Ca 0.00 1.89 -0.11 0.00 0.01 0.00 0.00 54.13 55.92 2kkh s LEU 3 Cb 0.00 -3.58 0.13 0.00 0.01 0.00 0.00 46.19 42.75 2kkh s LEU 3 CO 0.00 0.12 1.18 -1.10 1.01 0.00 0.00 176.35 177.55 2kkh s GLN 4 N -0.93 1.49 -1.26 1.70 -0.21 -1.26 -4.38 119.66 114.81 2kkh s GLN 4 Ca 0.42 -0.30 -0.01 0.00 0.02 0.00 0.00 55.36 55.50 2kkh s GLN 4 Cb -0.25 -2.00 0.00 0.00 1.00 0.00 0.00 33.01 31.76 2kkh s GLN 4 CO 0.31 -1.81 0.87 -1.71 -2.12 0.00 0.00 175.29 170.83 2kkh n ASN 5 N -3.35 -1.82 0.00 5.90 2.85 -1.26 -4.77 115.26 112.82 2kkh n ASN 5 Ca 0.11 -0.71 0.00 0.00 -0.11 0.00 0.00 54.58 53.87 2kkh n ASN 5 Cb 0.60 -4.60 0.00 0.00 1.24 0.00 0.00 39.78 37.02 2kkh n ASN 5 CO 0.00 0.00 0.00 0.29 -2.11 0.00 0.00 177.26 175.44 2kkh n LYS 6 N -4.23 0.00 0.25 1.20 5.02 -1.26 -1.43 118.16 117.70 2kkh n LYS 6 Ca -0.28 0.28 0.13 0.00 -2.02 0.00 0.00 58.31 56.41 2kkh n LYS 6 Cb 0.67 -1.68 0.67 0.00 -0.02 0.00 0.00 35.03 34.67 2kkh n LYS 6 CO 0.00 0.00 0.00 0.93 -0.52 0.00 0.00 177.40 177.81 2kkh h GLU 7 N 0.00 0.00 -0.16 1.97 5.08 -1.96 0.13 114.58 119.63 2kkh h GLU 7 Ca 0.00 0.00 -0.06 0.00 -1.00 0.00 0.00 59.36 58.30 2kkh h GLU 7 Cb 0.35 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.59 2kkh h GLU 7 CO 0.00 0.00 -0.15 0.93 -1.00 0.00 0.00 179.01 178.79 2kkh h GLU 8 N 0.00 0.27 -0.67 2.33 5.08 -1.59 -2.45 114.58 117.55 2kkh h GLU 8 Ca 0.00 -0.07 -0.02 0.00 -1.00 0.00 0.00 59.36 58.27 2kkh h GLU 8 Cb 0.43 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.61 2kkh h GLU 8 CO 0.00 0.42 0.32 1.49 -1.00 0.00 0.00 179.01 180.24 2kkh h GLU 9 N 0.25 0.95 -4.33 2.33 4.22 -1.00 -3.28 114.58 113.73 2kkh h GLU 9 Ca 0.05 -0.13 -0.68 0.00 0.08 0.00 0.00 59.36 58.68 2kkh h GLU 9 Cb 0.42 -0.18 -0.01 0.00 0.50 0.00 0.00 28.75 29.48 2kkh h GLU 9 CO 0.03 0.74 2.74 1.63 -2.18 0.00 0.00 179.01 181.97 2kkh n LYS 10 N -4.34 2.40 -0.19 1.92 5.02 -0.92 -4.67 118.16 117.38 2kkh n LYS 10 Ca 0.06 -2.40 -0.08 0.00 -2.02 0.00 0.00 58.31 53.87 2kkh n LYS 10 Cb 0.14 -3.20 0.02 0.00 -0.02 0.00 0.00 35.03 31.96 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 6.84 0.84 -6.21 1.97 1.57 -1.79 -3.41 116.57 116.38 2kkh h LYS 11 Ca 0.50 -0.18 -0.56 0.00 -1.87 0.00 0.00 60.65 58.54 2kkh h LYS 11 Cb 0.67 -0.12 -0.03 0.00 0.08 0.00 0.00 32.23 32.84 2kkh h LYS 11 CO 1.86 0.77 0.99 0.21 -0.57 0.00 0.00 179.45 182.72 2kkh s LYS 12 N -5.40 4.18 0.06 3.15 2.20 -1.26 -4.99 119.74 117.68 2kkh s LYS 12 Ca -0.13 1.87 -0.01 0.00 -0.36 0.00 0.00 55.97 57.35 2kkh s LYS 12 Cb 0.12 -3.87 -0.04 0.00 -1.51 0.00 0.00 37.83 32.53 2kkh s LYS 12 CO 0.80 -0.80 -0.02 0.14 -0.36 0.00 0.00 175.35 175.10 2kkh s VAL 13 N 3.83 0.21 0.25 4.02 -7.23 -1.26 -5.14 120.40 115.08 2kkh s VAL 13 Ca 0.63 -1.80 -0.30 0.00 -1.81 0.00 0.00 61.98 58.70 2kkh s VAL 13 Cb -0.27 -1.55 -0.09 0.00 0.56 0.00 0.00 36.38 35.04 2kkh s VAL 13 CO 0.22 -0.96 1.05 -1.59 -0.31 0.00 0.00 175.10 173.51 2kkh s LYS 14 N -3.93 4.69 0.07 4.82 -2.85 -1.26 -5.03 119.74 116.25 2kkh s LYS 14 Ca 0.08 1.70 -0.13 0.00 -1.00 0.00 0.00 55.97 56.62 2kkh s LYS 14 Cb 0.08 -3.23 -0.06 0.00 -2.06 0.00 0.00 37.83 32.56 2kkh s LYS 14 CO -0.09 0.27 0.45 -1.59 0.10 0.00 0.00 175.35 174.49 2kkh s LYS 15 N -1.17 3.89 0.00 1.78 -2.85 -1.26 -5.09 119.74 115.03 2kkh s LYS 15 Ca 0.44 0.36 0.00 0.00 -1.00 0.00 0.00 55.97 55.77 2kkh s LYS 15 Cb -0.30 -3.07 0.00 0.00 -2.06 0.00 0.00 37.83 32.40 2kkh s LYS 15 CO 0.37 0.59 0.00 1.28 0.10 0.00 0.00 175.35 177.69 2kkh n LEU 16 N 1.22 0.00 -4.52 2.77 4.77 -1.26 -5.05 117.00 114.92 2kkh n LEU 16 Ca -0.09 0.00 -0.37 0.00 -0.03 0.00 0.00 56.01 55.52 2kkh n LEU 16 Cb 0.52 0.00 -0.12 0.00 -2.33 0.00 0.00 43.42 41.50 2kkh n LEU 16 CO 0.41 0.00 -0.24 -1.10 -1.33 0.00 0.00 177.39 175.13 2kkh s GLN 17 N 3.13 3.81 -0.08 3.23 -1.52 0.36 -4.87 119.66 123.71 2kkh s GLN 17 Ca 0.00 -0.40 -0.08 0.00 -1.95 0.00 0.00 55.36 52.93 2kkh s GLN 17 Cb 0.00 -3.42 -0.04 0.00 -0.22 0.00 0.00 33.01 29.33 2kkh s GLN 17 CO 0.00 -0.11 0.20 -1.59 -0.25 0.00 0.00 175.29 173.54 2kkh s LYS 18 N 1.45 3.53 0.01 2.91 -2.85 -1.26 -1.86 119.74 121.67 2kkh s LYS 18 Ca 0.06 -0.05 -0.12 0.00 -1.00 0.00 0.00 55.97 54.87 2kkh s LYS 18 Cb -0.15 -3.18 0.01 0.00 -2.06 0.00 0.00 37.83 32.46 2kkh s LYS 18 CO 0.05 0.75 0.24 -1.12 0.10 0.00 0.00 175.35 175.37 2kkh s SER 19 N -1.16 -0.08 -0.10 0.03 0.01 -1.23 -5.06 113.70 106.12 2kkh s SER 19 Ca 0.18 -0.12 -0.20 0.00 1.31 0.00 0.00 55.95 57.12 2kkh s SER 19 Cb -0.13 0.29 -0.04 0.00 0.21 0.00 0.00 66.02 66.35 2kkh s SER 19 CO 0.08 -0.48 0.57 -0.31 0.41 0.00 0.00 173.24 173.51 2kkh s TYR 20 N -1.79 3.54 -0.30 2.43 1.51 -1.26 -3.96 117.35 117.51 2kkh s TYR 20 Ca -0.11 1.04 0.03 0.00 -1.01 0.00 0.00 57.07 57.02 2kkh s TYR 20 Cb -0.04 -2.66 0.08 0.00 -0.11 0.00 0.00 41.96 39.23 2kkh s TYR 20 CO 0.01 0.13 -0.02 -0.06 -1.11 0.00 0.00 175.55 174.50 2kkh s PHE 21 N 0.71 3.47 0.22 2.71 0.40 -1.02 -3.34 117.98 121.14 2kkh s PHE 21 Ca 0.31 -2.65 -0.30 0.00 -0.60 0.00 0.00 56.93 53.69 2kkh s PHE 21 Cb -0.16 -2.43 -0.08 0.00 0.51 0.00 0.00 43.02 40.86 2kkh s PHE 21 CO 0.13 -0.91 1.07 -0.51 0.70 0.00 0.00 175.22 175.70 2kkh s ASP 22 N 1.01 7.34 -0.06 1.36 1.01 0.28 -3.40 116.67 124.21 2kkh s ASP 22 Ca 0.02 2.12 0.03 0.00 0.71 0.00 0.00 52.55 55.42 2kkh s ASP 22 Cb -0.19 -2.61 0.01 0.00 1.01 0.00 0.00 42.92 41.13 2kkh s ASP 22 CO -0.07 -0.13 -0.15 0.68 0.21 0.00 0.00 175.17 175.72 2kkh s VAL 23 N -0.69 1.30 -0.14 -1.27 -7.23 -1.26 -1.31 120.40 109.81 2kkh s VAL 23 Ca 0.46 -0.59 0.13 0.00 -1.81 0.00 0.00 61.98 60.17 2kkh s VAL 23 Cb -0.29 -1.16 -0.18 0.00 0.56 0.00 0.00 36.38 35.31 2kkh s VAL 23 CO 0.36 0.39 0.07 -0.11 -0.31 0.00 0.00 175.10 175.50 2kkh n LEU 24 N 3.62 0.00 -1.05 1.32 7.94 -0.71 -4.45 117.00 123.68 2kkh n LEU 24 Ca -0.21 0.00 -0.01 0.00 -1.11 0.00 0.00 56.01 54.68 2kkh n LEU 24 Cb 0.52 0.34 0.01 0.00 0.53 0.00 0.00 43.42 44.82 2kkh n LEU 24 CO 0.26 0.34 0.53 0.61 -1.11 0.00 0.00 177.39 178.02 2kkh n GLY 25 N 2.07 2.11 3.72 -3.96 0.00 -1.15 -4.86 105.19 103.13 2kkh n GLY 25 Ca -0.22 -0.05 -0.40 0.00 0.00 0.00 0.00 46.02 45.34 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 -0.18 4.94 -0.06 -0.61 1.10 -1.26 -4.77 121.20 120.35 2kkh s ILE 26 Ca 0.03 1.58 0.02 0.00 -0.51 0.00 0.00 60.65 61.77 2kkh s ILE 26 Cb 0.02 -4.10 0.02 0.00 0.15 0.00 0.00 42.46 38.55 2kkh s ILE 26 CO 0.01 0.27 -0.10 0.00 -2.11 0.00 0.00 174.94 173.00 2kkh n THR 29 N 0.00 0.00 0.82 0.00 5.66 -1.26 -4.41 114.28 115.09 2kkh n THR 29 Ca 0.00 -0.40 0.12 0.00 -3.05 0.00 0.00 64.05 60.71 2kkh n THR 29 Cb 0.00 1.14 0.52 0.00 -1.55 0.00 0.00 70.33 70.44 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 -0.11 0.03 -0.69 1.09 7.64 -1.26 -2.53 113.62 117.79 2kkh n SER 30 Ca 0.05 0.50 0.10 0.00 1.01 0.00 0.00 58.87 60.53 2kkh n SER 30 Cb 0.23 -0.51 0.30 0.00 -1.01 0.00 0.00 64.21 63.22 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 -1.53 1.89 -0.20 1.43 4.71 -1.25 -4.22 120.64 121.46 2kkh n GLU 31 Ca 0.06 -1.36 -0.05 0.00 -0.01 0.00 0.00 57.16 55.80 2kkh n GLU 31 Cb 0.29 -1.39 0.12 0.00 -1.01 0.00 0.00 31.44 29.45 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 -0.72 2.62 2.07 -1.80 -2.76 116.25 119.47 2kkh h VAL 32 Ca 0.00 -0.86 -0.04 0.00 0.82 0.00 0.00 66.70 66.62 2kkh h VAL 32 Cb 0.57 0.55 -0.03 0.00 -1.52 0.00 0.00 31.29 30.86 2kkh h VAL 32 CO 0.00 0.33 0.31 -0.65 0.02 0.00 0.00 177.57 177.58 2kkh h PRO 33 N 0.96 1.05 -0.36 1.57 0.11 -1.84 -2.29 132.00 131.20 2kkh h PRO 33 Ca 0.21 -0.17 -0.05 0.00 0.11 0.00 0.00 66.00 66.11 2kkh h PRO 33 Cb 0.30 -0.18 -0.01 0.00 0.11 0.00 0.00 31.00 31.21 2kkh h PRO 33 CO -0.01 0.84 0.05 0.82 -0.21 0.00 0.00 178.00 179.49 2kkh h ILE 34 N 1.03 1.24 -0.56 4.15 5.03 -1.79 -1.38 117.51 125.23 2kkh h ILE 34 Ca 0.24 -0.87 -0.02 0.00 -0.12 0.00 0.00 64.86 64.10 2kkh h ILE 34 Cb 0.17 1.11 -0.03 0.00 -3.03 0.00 0.00 36.82 35.04 2kkh h ILE 34 CO -0.02 0.29 0.29 0.40 -0.68 0.00 0.00 178.15 178.42 2kkh h ILE 35 N 0.43 1.19 -0.14 -0.67 2.04 -1.30 -2.22 117.51 116.85 2kkh h ILE 35 Ca 0.11 -0.52 -0.06 0.00 1.00 0.00 0.00 64.86 65.39 2kkh h ILE 35 Cb 0.38 0.52 -0.01 0.00 -0.74 0.00 0.00 36.82 36.96 2kkh h ILE 35 CO 0.01 0.21 -0.18 -0.33 0.00 0.00 0.00 178.15 177.87 2kkh h GLU 36 N 0.75 0.23 -0.84 2.37 5.08 -1.30 -2.70 114.58 118.17 2kkh h GLU 36 Ca 0.19 -0.06 -0.03 0.00 -1.00 0.00 0.00 59.36 58.46 2kkh h GLU 36 Cb 0.08 -0.03 -0.04 0.00 0.50 0.00 0.00 28.75 29.27 2kkh h GLU 36 CO -0.03 0.41 0.40 -0.91 -1.00 0.00 0.00 179.01 177.88 2kkh h ASN 37 N 0.22 1.11 -0.23 1.42 -0.26 -0.63 -1.26 115.58 115.95 2kkh h ASN 37 Ca 0.04 -0.14 -0.01 0.00 -0.56 0.00 0.00 56.30 55.64 2kkh h ASN 37 Cb 0.45 -0.28 -0.01 0.00 -1.06 0.00 0.00 38.32 37.41 2kkh h ASN 37 CO 0.03 0.94 0.12 0.40 -1.06 0.00 0.00 177.43 177.85 2kkh h ILE 38 N 1.20 1.13 -0.69 2.81 1.08 -1.22 -2.20 117.51 119.62 2kkh h ILE 38 Ca 0.29 -0.36 -0.03 0.00 -0.39 0.00 0.00 64.86 64.37 2kkh h ILE 38 Cb 0.13 0.95 -0.03 0.00 -3.07 0.00 0.00 36.82 34.79 2kkh h ILE 38 CO -0.04 0.13 0.32 -0.07 -0.69 0.00 0.00 178.15 177.80 2kkh h LEU 39 N 0.25 0.90 -0.85 1.44 4.07 -1.44 -2.24 115.31 117.43 2kkh h LEU 39 Ca 0.08 -0.10 0.04 0.00 0.08 0.00 0.00 57.88 57.98 2kkh h LEU 39 Cb 0.10 -0.23 -0.05 0.00 1.08 0.00 0.00 40.66 41.55 2kkh h LEU 39 CO -0.01 0.77 0.54 0.50 -1.08 0.00 0.00 178.44 179.16 2kkh h LYS 40 N 0.98 1.02 -0.18 1.13 3.64 -0.85 -1.09 116.57 121.23 2kkh h LYS 40 Ca 0.24 -0.06 -0.06 0.00 -1.27 0.00 0.00 60.65 59.50 2kkh h LYS 40 Cb 0.12 -0.23 -0.01 0.00 -0.41 0.00 0.00 32.23 31.70 2kkh h LYS 40 CO -0.03 0.67 -0.16 0.66 -2.27 0.00 0.00 179.45 178.32 2kkh h SER 41 N 1.05 0.28 -4.08 4.20 4.64 -0.82 -3.43 113.55 115.39 2kkh h SER 41 Ca 0.35 -0.07 -0.47 0.00 -0.47 0.00 0.00 61.79 61.13 2kkh h SER 41 Cb 0.04 -0.08 0.02 0.00 -0.31 0.00 0.00 62.40 62.08 2kkh h SER 41 CO -0.13 0.47 0.38 -0.76 -0.87 0.00 0.00 176.83 175.93 2kkh s LEU 42 N -8.73 3.83 0.03 5.97 1.43 -0.41 -5.06 118.68 115.74 2kkh s LEU 42 Ca -0.06 1.90 0.02 0.00 -1.03 0.00 0.00 54.13 54.97 2kkh s LEU 42 Cb 0.15 -4.56 -0.04 0.00 0.03 0.00 0.00 46.19 41.78 2kkh s LEU 42 CO 0.75 -0.77 0.01 1.51 0.23 0.00 0.00 176.35 178.08 2kkh s ASP 43 N -2.06 5.18 0.00 2.29 -4.77 -1.26 -4.49 116.67 111.56 2kkh s ASP 43 Ca 0.67 -0.04 0.00 0.00 -3.30 0.00 0.00 52.55 49.88 2kkh s ASP 43 Cb -0.16 -1.34 0.00 0.00 -1.09 0.00 0.00 42.92 40.33 2kkh s ASP 43 CO 0.20 0.25 0.00 0.61 0.70 0.00 0.00 175.17 176.93 2kkh n GLY 44 N 1.10 3.17 3.72 2.12 0.00 -1.26 -4.60 105.19 109.44 2kkh n GLY 44 Ca -0.13 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.47 2kkh n GLY 44 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2kkh s VAL 45 N -2.77 3.79 -0.22 1.61 -7.23 -1.26 -3.09 120.40 111.23 2kkh s VAL 45 Ca 0.00 1.32 -0.16 0.00 -1.81 0.00 0.00 61.98 61.33 2kkh s VAL 45 Cb 0.00 -3.85 -0.10 0.00 0.56 0.00 0.00 36.38 32.99 2kkh s VAL 45 CO 0.00 0.12 -0.26 0.29 -0.31 0.00 0.00 175.10 174.94 2kkh n LYS 46 N 3.67 0.55 -3.75 4.82 4.76 0.10 -4.98 118.16 123.34 2kkh n LYS 46 Ca 0.09 0.31 -0.10 0.00 -2.87 0.00 0.00 58.31 55.74 2kkh n LYS 46 Cb 0.45 -1.53 -0.06 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 -2.59 0.94 0.16 1.97 -1.05 -1.23 -5.01 118.70 111.89 2kkh s GLU 47 Ca -0.32 -0.80 -0.20 0.00 -0.15 0.00 0.00 54.97 53.49 2kkh s GLU 47 Cb 0.09 0.40 0.05 0.00 -0.44 0.00 0.00 34.13 34.23 2kkh s GLU 47 CO 0.46 -0.33 0.54 1.52 0.95 0.00 0.00 175.26 178.40 2kkh s TYR 48 N -3.71 -0.39 -0.10 4.83 -0.85 -1.26 -0.11 117.35 115.76 2kkh s TYR 48 Ca 0.03 0.13 -0.06 0.00 -0.52 0.00 0.00 57.07 56.65 2kkh s TYR 48 Cb 0.03 0.47 0.04 0.00 0.38 0.00 0.00 41.96 42.88 2kkh s TYR 48 CO -0.11 -0.83 0.24 0.45 -1.52 0.00 0.00 175.55 173.78 2kkh s SER 49 N -2.78 -0.26 -0.37 -0.18 0.15 0.07 -5.00 113.70 105.34 2kkh s SER 49 Ca 0.03 0.50 -0.13 0.00 0.70 0.00 0.00 55.95 57.05 2kkh s SER 49 Cb -0.00 0.43 0.01 0.00 -1.71 0.00 0.00 66.02 64.74 2kkh s SER 49 CO -0.11 -0.14 0.25 -0.69 1.20 0.00 0.00 173.24 173.75 2kkh s VAL 50 N 0.89 5.07 -0.45 4.45 1.01 -1.26 -2.25 120.40 127.85 2kkh s VAL 50 Ca -0.06 -0.54 -0.08 0.00 0.00 0.00 0.00 61.98 61.30 2kkh s VAL 50 Cb -0.08 -3.74 0.12 0.00 0.00 0.00 0.00 36.38 32.68 2kkh s VAL 50 CO -0.06 -0.17 0.31 -0.63 0.00 0.00 0.00 175.10 174.55 2kkh s ILE 51 N 1.66 3.98 0.10 2.22 1.01 -0.86 -4.93 121.20 124.37 2kkh s ILE 51 Ca 0.05 -1.85 -0.12 0.00 0.00 0.00 0.00 60.65 58.73 2kkh s ILE 51 Cb -0.18 -3.64 -0.18 0.00 0.01 0.00 0.00 42.46 38.46 2kkh s ILE 51 CO 0.09 -0.75 1.27 0.58 0.00 0.00 0.00 174.94 176.13 2kkh h VAL 52 N 6.19 1.29 -0.76 2.92 2.07 -1.95 -0.54 116.25 125.46 2kkh h VAL 52 Ca -0.19 -2.10 0.16 0.00 0.82 0.00 0.00 66.70 65.39 2kkh h VAL 52 Cb 1.07 2.15 -0.05 0.00 -1.52 0.00 0.00 31.29 32.93 2kkh h VAL 52 CO 0.82 0.66 0.51 -0.65 0.02 0.00 0.00 177.57 178.93 2kkh h PRO 53 N 0.47 0.36 -0.14 1.57 0.11 -1.95 -0.69 132.00 131.73 2kkh h PRO 53 Ca -0.08 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 66.01 2kkh h PRO 53 Cb 1.52 -0.08 0.00 0.00 0.11 0.00 0.00 31.00 32.55 2kkh h PRO 53 CO 0.18 0.24 0.00 0.45 -0.21 0.00 0.00 178.00 178.66 2kkh n SER 54 N -4.47 2.35 -4.08 -2.05 2.88 -1.23 -4.98 113.62 102.04 2kkh n SER 54 Ca 0.15 -1.67 -0.34 0.00 -1.33 0.00 0.00 58.87 55.68 2kkh n SER 54 Cb 0.57 -0.09 -0.01 0.00 -0.75 0.00 0.00 64.21 63.94 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 0.65 -3.80 -4.73 -1.46 1.74 -0.27 -4.94 116.66 103.85 2kkh n ARG 55 Ca 0.09 0.44 -0.25 0.00 -0.77 0.00 0.00 57.85 57.36 2kkh n ARG 55 Cb 0.35 -5.22 -0.16 0.00 -1.02 0.00 0.00 32.46 26.41 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 -3.25 1.29 -0.12 0.55 2.01 -0.39 -4.54 115.64 111.18 2kkh s THR 56 Ca 0.71 -0.63 0.01 0.00 0.31 0.00 0.00 61.69 62.08 2kkh s THR 56 Cb -0.38 -1.12 -0.01 0.00 0.01 0.00 0.00 72.50 71.00 2kkh s THR 56 CO 0.87 0.38 -0.15 -0.69 -0.69 0.00 0.00 174.62 174.34 2kkh s VAL 57 N 0.16 2.88 -0.10 3.82 1.01 -1.22 -2.04 120.40 124.91 2kkh s VAL 57 Ca -0.06 -0.72 0.03 0.00 0.00 0.00 0.00 61.98 61.23 2kkh s VAL 57 Cb -0.12 -2.19 -0.00 0.00 0.00 0.00 0.00 36.38 34.06 2kkh s VAL 57 CO 0.02 0.53 -0.21 -0.63 0.00 0.00 0.00 175.10 174.81 2kkh s ILE 58 N 0.35 2.30 -0.02 2.22 1.01 -0.95 -2.43 121.20 123.68 2kkh s ILE 58 Ca -0.12 -0.94 -0.01 0.00 0.00 0.00 0.00 60.65 59.58 2kkh s ILE 58 Cb -0.16 -1.90 0.01 0.00 0.01 0.00 0.00 42.46 40.42 2kkh s ILE 58 CO 0.06 0.55 0.04 0.54 0.00 0.00 0.00 174.94 176.13 2kkh s VAL 59 N 0.31 -0.01 -0.18 2.92 0.11 -1.25 -0.75 120.40 121.55 2kkh s VAL 59 Ca -0.16 0.04 -0.04 0.00 -2.93 0.00 0.00 61.98 58.89 2kkh s VAL 59 Cb -0.17 -0.07 -0.03 0.00 -1.53 0.00 0.00 36.38 34.58 2kkh s VAL 59 CO 0.08 0.02 -0.02 -0.69 -3.33 0.00 0.00 175.10 171.16 2kkh s VAL 60 N 0.24 3.92 0.13 2.04 1.01 0.85 -3.50 120.40 125.08 2kkh s VAL 60 Ca -0.02 -0.34 -0.20 0.00 0.00 0.00 0.00 61.98 61.43 2kkh s VAL 60 Cb -0.03 -2.74 0.05 0.00 0.00 0.00 0.00 36.38 33.66 2kkh s VAL 60 CO -0.01 0.46 0.50 -1.38 0.00 0.00 0.00 175.10 174.67 2kkh s HIS 61 N 0.68 -0.37 -0.22 5.22 -3.43 -0.78 0.01 115.29 116.41 2kkh s HIS 61 Ca -0.01 0.13 -0.27 0.00 -0.80 0.00 0.00 55.06 54.11 2kkh s HIS 61 Cb -0.14 0.40 0.00 0.00 -1.43 0.00 0.00 32.58 31.40 2kkh s HIS 61 CO 0.02 -0.76 0.94 0.34 -2.00 0.00 0.00 174.74 173.28 2kkh s ASP 62 N -2.71 7.01 0.21 7.38 -1.08 -1.18 -0.49 116.67 125.82 2kkh s ASP 62 Ca 0.01 1.26 -0.09 0.00 -0.52 0.00 0.00 52.55 53.21 2kkh s ASP 62 Cb 0.00 -2.50 0.19 0.00 -1.46 0.00 0.00 42.92 39.16 2kkh s ASP 62 CO -0.12 -0.57 1.87 -1.28 0.52 0.00 0.00 175.17 175.60 2kkh h SER 63 N 7.48 0.85 -0.31 -0.34 0.87 -1.89 0.21 113.55 120.42 2kkh h SER 63 Ca -0.23 -0.01 -0.01 0.00 -1.23 0.00 0.00 61.79 60.31 2kkh h SER 63 Cb 1.09 -0.20 -0.01 0.00 -0.44 0.00 0.00 62.40 62.83 2kkh h SER 63 CO 0.92 0.60 0.16 -0.07 -0.53 0.00 0.00 176.83 177.91 2kkh h LEU 64 N 1.00 0.39 -0.15 2.23 -0.00 -2.00 -3.11 115.31 113.67 2kkh h LEU 64 Ca 0.29 -0.10 -0.05 0.00 -0.00 0.00 0.00 57.88 58.03 2kkh h LEU 64 Cb -0.06 -0.10 -0.00 0.00 -0.00 0.00 0.00 40.66 40.50 2kkh h LEU 64 CO -0.09 0.38 -0.08 0.25 -0.00 0.00 0.00 178.44 178.91 2kkh h LEU 65 N 0.37 0.34 -7.62 1.67 6.46 -1.88 -3.44 115.31 111.21 2kkh h LEU 65 Ca 0.11 -0.42 -0.25 0.00 -0.12 0.00 0.00 57.88 57.20 2kkh h LEU 65 Cb 0.08 -0.09 -0.30 0.00 -0.73 0.00 0.00 40.66 39.62 2kkh h LEU 65 CO -0.02 0.68 -0.69 -0.51 -0.62 0.00 0.00 178.44 177.28 2kkh s ILE 66 N -4.54 -0.02 0.43 4.05 2.07 0.71 -4.99 121.20 118.90 2kkh s ILE 66 Ca -0.14 0.09 -0.22 0.00 -1.41 0.00 0.00 60.65 58.97 2kkh s ILE 66 Cb 0.05 -0.08 -0.09 0.00 0.13 0.00 0.00 42.46 42.47 2kkh s ILE 66 CO 0.74 0.04 1.01 -0.44 -1.91 0.00 0.00 174.94 174.37 2kkh s SER 67 N 0.48 6.71 0.14 4.50 0.01 -1.22 -3.57 113.70 120.76 2kkh s SER 67 Ca -0.04 1.88 -0.18 0.00 1.31 0.00 0.00 55.95 58.93 2kkh s SER 67 Cb -0.06 -2.56 0.03 0.00 0.21 0.00 0.00 66.02 63.64 2kkh s SER 67 CO -0.02 -0.52 1.72 -0.65 0.41 0.00 0.00 173.24 174.19 2kkh h PRO 68 N 2.06 0.12 -0.43 12.44 0.11 -1.92 -1.92 132.00 142.46 2kkh h PRO 68 Ca -0.49 -0.01 0.12 0.00 0.11 0.00 0.00 66.00 65.74 2kkh h PRO 68 Cb 1.20 -0.03 -0.02 0.00 0.11 0.00 0.00 31.00 32.27 2kkh h PRO 68 CO 0.61 0.08 0.32 0.27 -0.21 0.00 0.00 178.00 179.06 2kkh h PHE 69 N 0.12 0.00 -0.94 0.65 -5.15 -2.01 -0.56 116.94 109.05 2kkh h PHE 69 Ca 0.14 0.00 0.07 0.00 -0.20 0.00 0.00 57.97 57.98 2kkh h PHE 69 Cb 0.17 0.00 -0.07 0.00 0.22 0.00 0.00 35.95 36.27 2kkh h PHE 69 CO -0.20 0.00 0.60 0.37 -2.00 0.00 0.00 178.31 177.08 2kkh h GLN 70 N 0.00 1.03 -0.51 6.09 5.75 -1.73 -0.91 115.11 124.83 2kkh h GLN 70 Ca 0.20 -0.06 -0.04 0.00 -0.15 0.00 0.00 58.65 58.61 2kkh h GLN 70 Cb 0.83 -0.23 -0.02 0.00 1.07 0.00 0.00 27.48 29.13 2kkh h GLN 70 CO -0.00 0.68 0.17 0.82 -2.65 0.00 0.00 178.83 177.85 2kkh h ILE 71 N 1.06 1.22 -0.90 2.39 2.04 -1.17 -2.15 117.51 120.00 2kkh h ILE 71 Ca 0.42 -0.73 -0.02 0.00 1.00 0.00 0.00 64.86 65.53 2kkh h ILE 71 Cb 0.23 0.75 -0.04 0.00 -0.74 0.00 0.00 36.82 37.01 2kkh h ILE 71 CO -0.19 0.27 0.50 0.00 0.00 0.00 0.00 178.15 178.73 2kkh h ALA 72 N 1.03 1.19 -0.71 1.87 0.00 -1.31 -1.96 119.26 119.36 2kkh h ALA 72 Ca 0.17 -0.13 -0.04 0.00 0.00 0.00 0.00 54.91 54.91 2kkh h ALA 72 Cb 0.24 -0.36 -0.03 0.00 0.00 0.00 0.00 17.79 17.64 2kkh h ALA 72 CO -0.01 0.66 0.31 0.87 0.00 0.00 0.00 179.25 181.08 2kkh h LYS 73 N 1.26 1.05 -0.76 0.00 1.79 -0.93 -1.08 116.57 117.90 2kkh h LYS 73 Ca 0.32 -0.18 -0.03 0.00 -2.18 0.00 0.00 60.65 58.58 2kkh h LYS 73 Cb 0.01 -0.18 -0.03 0.00 -1.58 0.00 0.00 32.23 30.45 2kkh h LYS 73 CO -0.05 0.85 0.36 0.00 -1.08 0.00 0.00 179.45 179.53 2kkh h ALA 74 N 1.15 0.98 -0.66 3.86 0.00 -0.87 -2.09 119.26 121.63 2kkh h ALA 74 Ca 0.24 -0.15 -0.08 0.00 0.00 0.00 0.00 54.91 54.91 2kkh h ALA 74 Cb 0.18 -0.30 -0.03 0.00 0.00 0.00 0.00 17.79 17.64 2kkh h ALA 74 CO -0.02 0.55 0.09 -0.07 0.00 0.00 0.00 179.25 179.79 2kkh h LEU 75 N 1.07 1.06 -1.05 0.00 3.38 -0.98 -2.84 115.31 115.96 2kkh h LEU 75 Ca 0.26 -0.26 -0.03 0.00 0.09 0.00 0.00 57.88 57.94 2kkh h LEU 75 Cb 0.12 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.56 2kkh h LEU 75 CO -0.03 1.06 0.31 0.78 0.09 0.00 0.00 178.44 180.65 2kkh h ASN 76 N 1.03 0.90 -0.97 -0.43 2.35 -0.81 -2.27 115.58 115.39 2kkh h ASN 76 Ca 0.20 -0.11 0.12 0.00 -0.55 0.00 0.00 56.30 55.96 2kkh h ASN 76 Cb 0.46 -0.23 -0.08 0.00 0.05 0.00 0.00 38.32 38.53 2kkh h ASN 76 CO 0.02 0.78 0.61 -0.33 -1.65 0.00 0.00 177.43 176.86 2kkh h GLU 77 N 0.98 0.91 -1.20 0.81 4.39 -1.14 0.61 114.58 119.95 2kkh h GLU 77 Ca 0.24 -0.05 0.00 0.00 0.34 0.00 0.00 59.36 59.88 2kkh h GLU 77 Cb 0.13 -0.21 0.00 0.00 -0.10 0.00 0.00 28.75 28.57 2kkh h GLU 77 CO -0.03 0.60 0.00 0.00 -1.16 0.00 0.00 179.01 178.43 2kkh n ALA 78 N -2.37 2.46 -2.15 3.43 0.00 -0.88 -4.72 120.51 116.27 2kkh n ALA 78 Ca 0.18 0.00 -0.16 0.00 0.00 0.00 0.00 53.44 53.46 2kkh n ALA 78 Cb 0.35 -1.01 -0.02 0.00 0.00 0.00 0.00 19.45 18.77 2kkh n ALA 78 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2kkh n ARG 79 N 0.64 -1.81 -3.96 0.00 5.12 0.20 -4.92 116.66 111.92 2kkh n ARG 79 Ca 0.00 0.82 -0.32 0.00 -1.93 0.00 0.00 57.85 56.42 2kkh n ARG 79 Cb 0.43 -5.35 -0.14 0.00 -1.16 0.00 0.00 32.46 26.24 2kkh n ARG 79 CO 0.00 0.00 0.00 -1.17 -1.93 0.00 0.00 177.63 174.53 2kkh s LEU 80 N -5.31 4.84 0.07 0.55 0.20 -1.05 -4.92 118.68 113.06 2kkh s LEU 80 Ca 0.00 -2.22 -0.34 0.00 0.69 0.00 0.00 54.13 52.25 2kkh s LEU 80 Cb 0.00 -1.68 -0.14 0.00 -0.43 0.00 0.00 46.19 43.95 2kkh s LEU 80 CO 0.00 -0.40 1.65 1.21 -0.29 0.00 0.00 176.35 178.52 2kkh n GLU 81 N 4.20 2.05 -3.66 1.98 2.13 -1.26 -2.65 120.64 123.44 2kkh n GLU 81 Ca 0.03 0.74 -0.15 0.00 0.66 0.00 0.00 57.16 58.44 2kkh n GLU 81 Cb 0.41 -2.52 -0.08 0.00 0.27 0.00 0.00 31.44 29.52 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 1.87 -1.28 0.24 4.31 0.00 -1.26 -1.73 121.76 123.91 2kkh s ALA 82 Ca 0.84 1.00 -0.16 0.00 0.00 0.00 0.00 51.96 53.64 2kkh s ALA 82 Cb -0.72 -0.21 0.01 0.00 0.00 0.00 0.00 23.12 22.21 2kkh s ALA 82 CO 0.43 -0.30 0.54 0.54 0.00 0.00 0.00 175.76 176.98 2kkh s ASN 83 N -0.84 -0.18 -0.53 0.00 6.03 -0.42 -4.75 114.94 114.25 2kkh s ASN 83 Ca -0.09 -0.72 -0.19 0.00 -1.03 0.00 0.00 52.86 50.83 2kkh s ASN 83 Cb -0.03 0.61 0.08 0.00 -3.03 0.00 0.00 41.25 38.88 2kkh s ASN 83 CO 0.05 -1.16 0.62 -0.69 -2.03 0.00 0.00 177.10 173.90 2kkh s VAL 84 N -3.95 4.90 0.41 3.54 1.01 -1.26 -0.56 120.40 124.49 2kkh s VAL 84 Ca 0.16 -0.73 0.00 0.00 0.00 0.00 0.00 61.98 61.41 2kkh s VAL 84 Cb -0.02 -4.34 0.00 0.00 0.00 0.00 0.00 36.38 32.02 2kkh s VAL 84 CO 0.05 -0.89 0.00 -1.14 0.00 0.00 0.00 175.10 173.12 2kkh n ARG 85 N 6.10 -4.65 -4.43 2.72 0.63 -1.21 -4.96 116.66 110.87 2kkh n ARG 85 Ca -0.08 3.40 -0.31 0.00 -0.92 0.00 0.00 57.85 59.94 2kkh n ARG 85 Cb 0.44 -3.83 -0.16 0.00 0.45 0.00 0.00 32.46 29.36 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 -2.51 1.79 0.19 5.15 1.01 -1.26 -4.99 120.40 119.78 2kkh s VAL 86 Ca 0.00 -0.81 -0.09 0.00 0.00 0.00 0.00 61.98 61.08 2kkh s VAL 86 Cb 0.00 -1.62 0.10 0.00 0.00 0.00 0.00 36.38 34.86 2kkh s VAL 86 CO 0.00 0.50 1.70 0.78 0.00 0.00 0.00 175.10 178.08 2kkh h ASN 87 N 7.55 1.04 -4.39 3.32 2.35 -2.04 -3.49 115.58 119.92 2kkh h ASN 87 Ca -0.35 -0.24 0.00 0.00 -0.55 0.00 0.00 56.30 55.17 2kkh h ASN 87 Cb 1.17 -0.27 0.00 0.00 0.05 0.00 0.00 38.32 39.27 2kkh h ASN 87 CO 0.54 1.01 0.00 0.61 -1.65 0.00 0.00 177.43 177.93 2kkh n GLY 88 N -0.65 -0.82 3.57 2.83 0.00 -1.26 -4.91 105.19 103.96 2kkh n GLY 88 Ca 0.05 -1.53 -0.41 0.00 0.00 0.00 0.00 46.02 44.12 2kkh n GLY 88 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2kkh s GLU 89 N -3.60 3.74 0.18 1.61 2.02 -1.26 -4.95 118.70 116.44 2kkh s GLU 89 Ca 0.00 0.01 -0.10 0.00 0.02 0.00 0.00 54.97 54.90 2kkh s GLU 89 Cb 0.00 -3.77 0.07 0.00 0.10 0.00 0.00 34.13 30.53 2kkh s GLU 89 CO 0.00 -0.60 1.67 0.00 0.02 0.00 0.00 175.26 176.34 2kkh h THR 90 N 5.58 1.26 -3.82 3.63 1.03 -2.05 -3.49 112.91 115.05 2kkh h THR 90 Ca -0.28 -1.02 0.00 0.00 -0.01 0.00 0.00 66.41 65.11 2kkh h THR 90 Cb 1.12 0.73 0.00 0.00 -1.07 0.00 0.00 68.15 68.93 2kkh h THR 90 CO 0.78 0.38 -0.97 -1.20 -0.01 0.00 0.00 175.52 174.49 2kkh n SER 91 N -4.28 -8.71 -3.79 0.00 7.64 -1.26 -5.05 113.62 98.17 2kkh n SER 91 Ca 0.03 1.72 -0.11 0.00 1.01 0.00 0.00 58.87 61.51 2kkh n SER 91 Cb 0.29 -5.15 -0.08 0.00 -1.01 0.00 0.00 64.21 58.26 2kkh n SER 91 CO 0.00 0.00 0.00 0.72 -3.01 0.00 0.00 175.04 172.75 2kkh s PHE 92 N -4.83 -0.05 -0.28 1.43 -0.12 -1.26 -5.02 117.98 107.85 2kkh s PHE 92 Ca 0.00 -0.10 -0.08 0.00 -0.05 0.00 0.00 56.93 56.69 2kkh s PHE 92 Cb 0.00 0.05 0.01 0.00 -0.63 0.00 0.00 43.02 42.45 2kkh s PHE 92 CO 0.00 -0.47 0.21 1.17 -0.05 0.00 0.00 175.22 176.08 2kkh n LYS 93 N 0.66 -2.32 -0.33 1.99 4.81 -1.26 -4.88 118.16 116.83 2kkh n LYS 93 Ca -0.19 2.02 0.08 0.00 -0.87 0.00 0.00 58.31 59.35 2kkh n LYS 93 Cb 0.59 -4.02 0.25 0.00 0.02 0.00 0.00 35.03 31.87 2kkh n LYS 93 CO 0.00 0.00 0.00 0.27 1.17 0.00 0.00 177.40 178.84 2kkh n ASN 94 N 0.52 3.13 -0.30 3.14 0.23 -1.26 -4.26 115.26 116.46 2kkh n ASN 94 Ca 0.02 -2.10 -0.05 0.00 -0.53 0.00 0.00 54.58 51.91 2kkh n ASN 94 Cb 0.30 -0.40 0.07 0.00 -2.08 0.00 0.00 39.78 37.67 2kkh n ASN 94 CO 0.00 0.00 0.00 0.11 -0.93 0.00 0.00 177.26 176.44 2kkh h LYS 95 N 3.12 1.19 0.00 -3.83 1.57 -2.06 -3.57 116.57 113.00 2kkh h LYS 95 Ca 0.00 -0.18 0.00 0.00 -1.87 0.00 0.00 60.65 58.60 2kkh h LYS 95 Cb 0.85 -0.21 0.00 0.00 0.08 0.00 0.00 32.23 32.95 2kkh h LYS 95 CO 0.05 0.92 0.00 1.87 -0.57 0.00 0.00 179.45 181.72