#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kkh h LEU 3 N 0.00 0.81 -2.82 0.00 5.85 -2.08 -3.48 115.31 113.59 2kkh h LEU 3 Ca 0.00 -0.13 -0.07 0.00 0.84 0.00 0.00 57.88 58.52 2kkh h LEU 3 Cb 0.00 -0.21 0.00 0.00 0.37 0.00 0.00 40.66 40.83 2kkh h LEU 3 CO 0.00 0.71 -0.96 0.00 -0.34 0.00 0.00 178.44 177.85 2kkh n GLN 4 N -4.51 -1.97 -0.11 1.25 1.13 -1.26 -4.78 117.38 107.13 2kkh n GLN 4 Ca 0.04 1.77 -0.04 0.00 -1.94 0.00 0.00 57.00 56.84 2kkh n GLN 4 Cb 0.12 -3.38 0.18 0.00 0.11 0.00 0.00 30.24 27.27 2kkh n GLN 4 CO 0.00 0.00 0.00 -0.91 -1.44 0.00 0.00 177.06 174.71 2kkh h ASN 5 N 2.90 0.76 -0.75 1.08 -0.26 -2.01 -2.63 115.58 114.67 2kkh h ASN 5 Ca -0.10 -0.16 -0.03 0.00 -0.56 0.00 0.00 56.30 55.45 2kkh h ASN 5 Cb 0.75 -0.20 -0.04 0.00 -1.06 0.00 0.00 38.32 37.77 2kkh h ASN 5 CO 0.11 0.79 0.36 0.11 -1.06 0.00 0.00 177.43 177.74 2kkh h LYS 6 N 0.76 1.09 -1.00 0.81 1.79 -2.01 -2.30 116.57 115.70 2kkh h LYS 6 Ca 0.16 -0.15 0.06 0.00 -2.18 0.00 0.00 60.65 58.53 2kkh h LYS 6 Cb 0.38 -0.20 -0.06 0.00 -1.58 0.00 0.00 32.23 30.77 2kkh h LYS 6 CO 0.01 0.84 0.65 1.49 -1.08 0.00 0.00 179.45 181.36 2kkh h GLU 7 N 1.08 1.17 -0.90 3.15 4.81 -1.79 -1.16 114.58 120.95 2kkh h GLU 7 Ca 0.26 -0.07 0.01 0.00 -0.13 0.00 0.00 59.36 59.43 2kkh h GLU 7 Cb 0.11 -0.26 -0.04 0.00 0.63 0.00 0.00 28.75 29.18 2kkh h GLU 7 CO -0.03 0.77 0.58 0.93 -0.73 0.00 0.00 179.01 180.54 2kkh h GLU 8 N 1.20 1.18 -0.59 1.92 5.08 -1.37 -2.22 114.58 119.79 2kkh h GLU 8 Ca 0.42 -0.08 -0.09 0.00 -1.00 0.00 0.00 59.36 58.62 2kkh h GLU 8 Cb 0.12 -0.26 -0.02 0.00 0.50 0.00 0.00 28.75 29.09 2kkh h GLU 8 CO -0.16 0.79 0.03 0.93 -1.00 0.00 0.00 179.01 179.60 2kkh h GLU 9 N 1.22 1.01 -5.98 2.33 5.08 -1.13 -3.41 114.58 113.70 2kkh h GLU 9 Ca 0.33 -0.31 -0.58 0.00 -1.00 0.00 0.00 59.36 57.80 2kkh h GLU 9 Cb -0.13 -0.10 -0.07 0.00 0.50 0.00 0.00 28.75 28.96 2kkh h GLU 9 CO -0.07 0.99 0.45 0.21 -1.00 0.00 0.00 179.01 179.59 2kkh s LYS 10 N -5.08 4.30 0.12 2.33 2.20 -0.78 -4.95 119.74 117.89 2kkh s LYS 10 Ca -0.12 1.08 -0.16 0.00 -0.36 0.00 0.00 55.97 56.42 2kkh s LYS 10 Cb 0.13 -3.58 -0.02 0.00 -1.51 0.00 0.00 37.83 32.85 2kkh s LYS 10 CO 0.84 -0.36 1.63 0.87 -0.36 0.00 0.00 175.35 177.97 2kkh h LYS 11 N 7.33 0.61 -6.91 4.03 1.57 -1.80 -3.46 116.57 117.94 2kkh h LYS 11 Ca -0.28 -0.15 -0.58 0.00 -1.87 0.00 0.00 60.65 57.77 2kkh h LYS 11 Cb 1.12 -0.08 -0.01 0.00 0.08 0.00 0.00 32.23 33.34 2kkh h LYS 11 CO 0.85 0.64 -1.03 1.17 -0.57 0.00 0.00 179.45 180.52 2kkh n LYS 12 N -4.58 -0.47 -0.23 3.15 4.81 -1.26 -4.83 118.16 114.75 2kkh n LYS 12 Ca -0.01 0.20 -0.06 0.00 -0.87 0.00 0.00 58.31 57.57 2kkh n LYS 12 Cb 0.20 -2.47 0.04 0.00 0.02 0.00 0.00 35.03 32.82 2kkh n LYS 12 CO 0.00 0.00 0.00 -0.39 1.17 0.00 0.00 177.40 178.18 2kkh h VAL 13 N -2.22 1.20 -2.69 3.15 -1.51 -1.91 -3.49 116.25 108.79 2kkh h VAL 13 Ca -0.70 -0.52 0.25 0.00 -1.23 0.00 0.00 66.70 64.51 2kkh h VAL 13 Cb 1.41 0.38 -0.11 0.00 -2.13 0.00 0.00 31.29 30.84 2kkh h VAL 13 CO 0.49 0.22 -0.69 1.17 -1.23 0.00 0.00 177.57 177.54 2kkh n LYS 14 N -4.54 -2.21 -0.33 5.19 4.81 -1.26 -4.28 118.16 115.54 2kkh n LYS 14 Ca 0.05 1.69 -0.03 0.00 -0.87 0.00 0.00 58.31 59.14 2kkh n LYS 14 Cb 0.09 -2.79 0.09 0.00 0.02 0.00 0.00 35.03 32.44 2kkh n LYS 14 CO 0.00 0.00 0.00 0.87 1.17 0.00 0.00 177.40 179.44 2kkh h LYS 15 N -1.29 1.22 -6.60 1.64 1.57 -2.00 -3.41 116.57 107.69 2kkh h LYS 15 Ca -0.08 -0.11 -0.51 0.00 -1.87 0.00 0.00 60.65 58.08 2kkh h LYS 15 Cb 1.20 -0.26 -0.02 0.00 0.08 0.00 0.00 32.23 33.23 2kkh h LYS 15 CO 0.04 0.85 0.32 -0.51 -0.57 0.00 0.00 179.45 179.58 2kkh s LEU 16 N -10.03 4.56 -0.36 2.94 2.01 -1.26 -4.60 118.68 111.94 2kkh s LEU 16 Ca -0.13 1.80 -0.08 0.00 0.01 0.00 0.00 54.13 55.73 2kkh s LEU 16 Cb 0.17 -3.53 0.05 0.00 0.01 0.00 0.00 46.19 42.88 2kkh s LEU 16 CO 0.81 0.05 0.15 -1.58 1.01 0.00 0.00 176.35 176.80 2kkh s GLN 17 N -0.54 2.64 -0.34 1.70 2.00 -0.64 -4.93 119.66 119.55 2kkh s GLN 17 Ca 0.43 -1.22 -0.15 0.00 -2.00 0.00 0.00 55.36 52.41 2kkh s GLN 17 Cb -0.24 -3.57 -0.01 0.00 0.80 0.00 0.00 33.01 29.98 2kkh s GLN 17 CO 0.30 -0.73 0.36 -1.59 -0.50 0.00 0.00 175.29 173.12 2kkh s LYS 18 N 1.43 3.57 0.12 1.67 -2.85 -1.26 -3.68 119.74 118.74 2kkh s LYS 18 Ca 0.00 -0.41 0.06 0.00 -1.00 0.00 0.00 55.97 54.62 2kkh s LYS 18 Cb -0.20 -3.80 -0.04 0.00 -2.06 0.00 0.00 37.83 31.73 2kkh s LYS 18 CO 0.03 -0.52 -0.03 -1.12 0.10 0.00 0.00 175.35 173.81 2kkh s SER 19 N 1.73 4.77 -0.24 0.03 0.01 -1.24 -5.00 113.70 113.76 2kkh s SER 19 Ca 0.12 -0.30 -0.09 0.00 1.31 0.00 0.00 55.95 56.99 2kkh s SER 19 Cb -0.17 -1.04 -0.04 0.00 0.21 0.00 0.00 66.02 64.98 2kkh s SER 19 CO 0.12 0.15 0.13 -0.31 0.41 0.00 0.00 173.24 173.74 2kkh s TYR 20 N -1.38 3.23 -0.20 2.43 2.02 -1.26 -4.00 117.35 118.19 2kkh s TYR 20 Ca 0.25 0.04 -0.06 0.00 -0.37 0.00 0.00 57.07 56.93 2kkh s TYR 20 Cb -0.11 -2.25 -0.03 0.00 -0.40 0.00 0.00 41.96 39.17 2kkh s TYR 20 CO 0.17 -0.06 0.02 -0.06 -1.57 0.00 0.00 175.55 174.05 2kkh s PHE 21 N 1.21 3.09 -0.47 2.71 0.40 -1.21 -1.84 117.98 121.87 2kkh s PHE 21 Ca 0.06 -0.32 -0.24 0.00 -0.60 0.00 0.00 56.93 55.83 2kkh s PHE 21 Cb -0.14 -2.09 0.03 0.00 0.51 0.00 0.00 43.02 41.33 2kkh s PHE 21 CO 0.05 -0.15 0.87 0.34 0.70 0.00 0.00 175.22 177.03 2kkh s ASP 22 N 0.88 6.44 -0.39 1.36 -1.08 0.14 -3.74 116.67 120.28 2kkh s ASP 22 Ca 0.02 -0.06 -0.15 0.00 -0.52 0.00 0.00 52.55 51.84 2kkh s ASP 22 Cb -0.14 -2.42 0.01 0.00 -1.46 0.00 0.00 42.92 38.91 2kkh s ASP 22 CO 0.02 -1.02 0.30 -0.69 0.52 0.00 0.00 175.17 174.30 2kkh s VAL 23 N 3.58 5.25 -0.14 1.11 1.01 -1.26 -1.51 120.40 128.44 2kkh s VAL 23 Ca 0.33 -0.51 0.20 0.00 0.00 0.00 0.00 61.98 62.00 2kkh s VAL 23 Cb -0.11 -3.89 -0.17 0.00 0.00 0.00 0.00 36.38 32.20 2kkh s VAL 23 CO 0.24 -0.25 0.70 0.18 0.00 0.00 0.00 175.10 175.96 2kkh n LEU 24 N 5.20 0.50 -0.80 3.92 4.32 -1.20 -4.04 117.00 124.90 2kkh n LEU 24 Ca -0.11 0.20 0.00 0.00 -0.02 0.00 0.00 56.01 56.09 2kkh n LEU 24 Cb 0.48 0.06 0.06 0.00 -1.62 0.00 0.00 43.42 42.39 2kkh n LEU 24 CO 0.41 0.04 0.40 0.61 -1.22 0.00 0.00 177.39 177.62 2kkh n GLY 25 N 1.33 1.85 3.73 -0.72 0.00 0.31 -4.85 105.19 106.84 2kkh n GLY 25 Ca -0.08 -0.15 -0.39 0.00 0.00 0.00 0.00 46.02 45.40 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 -1.15 4.99 -0.06 -0.61 2.07 -1.26 -4.73 121.20 120.45 2kkh s ILE 26 Ca 0.09 1.39 0.06 0.00 -1.41 0.00 0.00 60.65 60.78 2kkh s ILE 26 Cb 0.07 -4.01 -0.01 0.00 0.13 0.00 0.00 42.46 38.64 2kkh s ILE 26 CO 0.02 0.31 -0.24 0.00 -1.91 0.00 0.00 174.94 173.12 2kkh n THR 29 N 0.00 0.00 0.31 0.00 5.66 -1.26 -4.76 114.28 114.23 2kkh n THR 29 Ca 0.00 -0.17 0.19 0.00 -3.05 0.00 0.00 64.05 61.03 2kkh n THR 29 Cb 0.00 1.37 0.93 0.00 -1.55 0.00 0.00 70.33 71.08 2kkh n THR 29 CO 0.00 0.00 0.00 0.77 -3.05 0.00 0.00 175.07 172.79 2kkh h SER 30 N 0.00 0.00 -0.13 1.09 4.64 -2.05 -0.07 113.55 117.03 2kkh h SER 30 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2kkh h SER 30 Cb 0.18 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.27 2kkh h SER 30 CO 0.00 0.00 0.00 -0.62 -0.87 0.00 0.00 176.83 175.34 2kkh n GLU 31 N -2.95 1.57 0.01 4.77 4.71 -1.26 -4.23 120.64 123.26 2kkh n GLU 31 Ca -0.01 -0.86 -0.12 0.00 -0.01 0.00 0.00 57.16 56.16 2kkh n GLU 31 Cb 0.16 -1.37 -0.06 0.00 -1.01 0.00 0.00 31.44 29.16 2kkh n GLU 31 CO 0.00 0.00 0.00 0.28 0.09 0.00 0.00 177.13 177.50 2kkh h VAL 32 N 1.74 0.18 -0.36 2.62 2.07 -1.34 0.19 116.25 121.34 2kkh h VAL 32 Ca 0.00 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.56 2kkh h VAL 32 Cb 0.38 0.18 -0.02 0.00 -1.52 0.00 0.00 31.29 30.31 2kkh h VAL 32 CO 0.00 0.00 0.24 1.55 0.02 0.00 0.00 177.57 179.38 2kkh h PRO 33 N -0.48 0.30 -0.34 1.57 0.13 -1.82 -1.98 132.00 129.38 2kkh h PRO 33 Ca 0.08 -0.02 -0.09 0.00 -0.87 0.00 0.00 66.00 65.10 2kkh h PRO 33 Cb 0.61 -0.07 -0.01 0.00 0.13 0.00 0.00 31.00 31.66 2kkh h PRO 33 CO -0.38 0.20 -0.14 0.82 -0.23 0.00 0.00 178.00 178.27 2kkh h ILE 34 N 0.31 1.29 -0.48 -3.56 1.08 -1.44 -1.36 117.51 113.36 2kkh h ILE 34 Ca 0.15 -1.24 -0.02 0.00 -0.39 0.00 0.00 64.86 63.36 2kkh h ILE 34 Cb 0.22 1.37 -0.02 0.00 -3.07 0.00 0.00 36.82 35.32 2kkh h ILE 34 CO -0.03 0.40 0.20 0.40 -0.69 0.00 0.00 178.15 178.43 2kkh h ILE 35 N 0.47 1.20 -0.27 -0.67 2.04 -0.31 -2.45 117.51 117.54 2kkh h ILE 35 Ca 0.08 -0.61 -0.07 0.00 1.00 0.00 0.00 64.86 65.26 2kkh h ILE 35 Cb 0.67 0.72 -0.02 0.00 -0.74 0.00 0.00 36.82 37.45 2kkh h ILE 35 CO 0.04 0.23 -0.12 -0.33 0.00 0.00 0.00 178.15 177.98 2kkh h GLU 36 N 0.63 0.44 -0.81 2.37 5.08 -1.36 -2.61 114.58 118.31 2kkh h GLU 36 Ca 0.16 -0.12 -0.02 0.00 -1.00 0.00 0.00 59.36 58.38 2kkh h GLU 36 Cb 0.17 -0.05 -0.04 0.00 0.50 0.00 0.00 28.75 29.33 2kkh h GLU 36 CO -0.02 0.57 0.43 -0.97 -1.00 0.00 0.00 179.01 178.02 2kkh h ASN 37 N 0.41 1.02 -0.46 1.42 -1.24 -0.79 -1.22 115.58 114.73 2kkh h ASN 37 Ca 0.08 -0.09 -0.02 0.00 0.71 0.00 0.00 56.30 56.97 2kkh h ASN 37 Cb 0.46 -0.26 -0.02 0.00 0.73 0.00 0.00 38.32 39.23 2kkh h ASN 37 CO 0.03 0.83 0.20 0.40 -1.29 0.00 0.00 177.43 177.59 2kkh h ILE 38 N 1.14 1.20 -0.62 2.57 2.04 -1.08 -2.68 117.51 120.09 2kkh h ILE 38 Ca 0.29 -0.61 -0.07 0.00 1.00 0.00 0.00 64.86 65.47 2kkh h ILE 38 Cb 0.05 0.74 -0.03 0.00 -0.74 0.00 0.00 36.82 36.84 2kkh h ILE 38 CO -0.04 0.23 0.11 -0.07 0.00 0.00 0.00 178.15 178.38 2kkh h LEU 39 N 0.61 0.95 -1.52 1.44 4.07 -1.35 -2.56 115.31 116.94 2kkh h LEU 39 Ca 0.16 -0.21 0.06 0.00 0.08 0.00 0.00 57.88 57.97 2kkh h LEU 39 Cb 0.17 -0.25 -0.04 0.00 1.08 0.00 0.00 40.66 41.63 2kkh h LEU 39 CO -0.01 0.94 0.40 0.11 -1.08 0.00 0.00 178.44 178.79 2kkh h LYS 40 N 0.95 0.57 -0.09 1.13 1.57 -0.91 0.68 116.57 120.47 2kkh h LYS 40 Ca 0.19 -0.03 0.03 0.00 -1.87 0.00 0.00 60.65 58.96 2kkh h LYS 40 Cb 0.39 -0.13 -0.00 0.00 0.08 0.00 0.00 32.23 32.57 2kkh h LYS 40 CO 0.01 0.38 0.12 0.66 -0.57 0.00 0.00 179.45 180.04 2kkh h SER 41 N 0.59 0.00 -1.06 0.86 4.64 -1.14 -3.41 113.55 114.02 2kkh h SER 41 Ca 0.26 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.58 2kkh h SER 41 Cb 0.26 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.35 2kkh h SER 41 CO -0.08 0.00 0.00 0.18 -0.87 0.00 0.00 176.83 176.06 2kkh n LEU 42 N -3.66 0.00 0.07 5.97 4.77 0.23 -5.07 117.00 119.31 2kkh n LEU 42 Ca -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.97 2kkh n LEU 42 Cb 0.22 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.31 2kkh n LEU 42 CO 0.25 -0.25 0.00 -0.90 -1.33 0.00 0.00 177.39 175.17 2kkh n ASP 43 N -1.48 -0.40 0.21 -1.43 5.75 -1.26 -4.84 116.55 113.10 2kkh n ASP 43 Ca 0.00 0.23 0.08 0.00 -0.01 0.00 0.00 54.79 55.10 2kkh n ASP 43 Cb 0.00 0.51 0.44 0.00 -1.03 0.00 0.00 41.12 41.05 2kkh n ASP 43 CO 0.00 0.00 0.00 1.23 -0.11 0.00 0.00 177.20 178.32 2kkh h GLY 44 N 0.00 0.00 -4.37 6.12 0.00 -1.93 -3.40 103.07 99.49 2kkh h GLY 44 Ca 0.00 0.00 -0.53 0.00 0.00 0.00 0.00 47.33 46.80 2kkh h GLY 44 CO 0.00 0.00 0.54 -1.34 0.00 0.00 0.00 176.54 175.74 2kkh s VAL 45 N -3.53 3.99 -0.25 4.60 -7.23 -1.26 -2.61 120.40 114.11 2kkh s VAL 45 Ca -0.02 1.50 -0.15 0.00 -1.81 0.00 0.00 61.98 61.50 2kkh s VAL 45 Cb 0.05 -3.96 -0.11 0.00 0.56 0.00 0.00 36.38 32.92 2kkh s VAL 45 CO 0.15 0.15 -0.35 0.29 -0.31 0.00 0.00 175.10 175.03 2kkh n LYS 46 N 3.50 0.57 -3.72 4.82 4.76 0.95 -4.98 118.16 124.06 2kkh n LYS 46 Ca 0.07 0.25 -0.10 0.00 -2.87 0.00 0.00 58.31 55.66 2kkh n LYS 46 Cb 0.46 -1.47 -0.05 0.00 -1.84 0.00 0.00 35.03 32.13 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 -2.60 1.01 0.18 1.97 -1.05 -1.18 -5.01 118.70 112.03 2kkh s GLU 47 Ca -0.36 -0.81 -0.22 0.00 -0.15 0.00 0.00 54.97 53.42 2kkh s GLU 47 Cb 0.12 0.43 0.06 0.00 -0.44 0.00 0.00 34.13 34.30 2kkh s GLU 47 CO 0.47 -0.38 0.62 1.52 0.95 0.00 0.00 175.26 178.44 2kkh s TYR 48 N -3.83 -0.46 -0.07 4.83 -0.85 -1.26 0.05 117.35 115.76 2kkh s TYR 48 Ca 0.04 0.19 -0.06 0.00 -0.52 0.00 0.00 57.07 56.73 2kkh s TYR 48 Cb 0.03 0.58 0.02 0.00 0.38 0.00 0.00 41.96 42.97 2kkh s TYR 48 CO -0.11 -0.92 0.18 0.45 -1.52 0.00 0.00 175.55 173.63 2kkh s SER 49 N -2.79 -0.19 -0.32 -0.18 0.15 -0.35 -5.00 113.70 105.02 2kkh s SER 49 Ca 0.03 0.37 -0.15 0.00 0.70 0.00 0.00 55.95 56.91 2kkh s SER 49 Cb -0.02 0.35 -0.02 0.00 -1.71 0.00 0.00 66.02 64.62 2kkh s SER 49 CO -0.09 -0.09 0.35 -0.69 1.20 0.00 0.00 173.24 173.93 2kkh s VAL 50 N 0.39 5.18 -0.63 4.45 1.01 -1.26 -2.93 120.40 126.61 2kkh s VAL 50 Ca -0.02 0.15 -0.04 0.00 0.00 0.00 0.00 61.98 62.07 2kkh s VAL 50 Cb -0.04 -3.78 0.16 0.00 0.00 0.00 0.00 36.38 32.72 2kkh s VAL 50 CO -0.02 -0.03 0.45 -0.63 0.00 0.00 0.00 175.10 174.88 2kkh s ILE 51 N 2.02 3.87 0.15 2.22 1.01 -0.83 -4.89 121.20 124.75 2kkh s ILE 51 Ca 0.12 -2.85 -0.02 0.00 0.00 0.00 0.00 60.65 57.90 2kkh s ILE 51 Cb -0.16 -3.51 -0.15 0.00 0.01 0.00 0.00 42.46 38.64 2kkh s ILE 51 CO 0.11 -0.88 1.36 -0.37 0.00 0.00 0.00 174.94 175.16 2kkh h VAL 52 N 5.31 1.41 -0.86 2.92 -1.51 -1.94 0.19 116.25 121.77 2kkh h VAL 52 Ca -0.02 -2.38 0.11 0.00 -1.23 0.00 0.00 66.70 63.18 2kkh h VAL 52 Cb 0.97 2.33 -0.06 0.00 -2.13 0.00 0.00 31.29 32.39 2kkh h VAL 52 CO 0.72 0.71 0.56 -0.65 -1.23 0.00 0.00 177.57 177.68 2kkh h PRO 53 N 0.22 0.74 -0.08 5.19 0.11 -1.94 -1.84 132.00 134.39 2kkh h PRO 53 Ca -0.06 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 66.01 2kkh h PRO 53 Cb 1.48 -0.17 0.00 0.00 0.11 0.00 0.00 31.00 32.42 2kkh h PRO 53 CO 0.15 0.49 0.00 -1.13 -0.21 0.00 0.00 178.00 177.29 2kkh n SER 54 N -4.53 2.14 -3.57 -2.05 3.41 -1.24 -5.00 113.62 102.77 2kkh n SER 54 Ca 0.15 -1.58 -0.21 0.00 -0.26 0.00 0.00 58.87 56.98 2kkh n SER 54 Cb 0.37 -0.05 0.05 0.00 -0.26 0.00 0.00 64.21 64.33 2kkh n SER 54 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 2kkh n ARG 55 N 0.61 -4.36 -4.07 4.33 1.74 -0.48 -5.01 116.66 109.43 2kkh n ARG 55 Ca 0.08 0.68 -0.11 0.00 -0.77 0.00 0.00 57.85 57.73 2kkh n ARG 55 Cb 0.31 -5.28 -0.11 0.00 -1.02 0.00 0.00 32.46 26.36 2kkh n ARG 55 CO 0.00 0.00 0.00 0.99 -1.52 0.00 0.00 177.63 177.10 2kkh s THR 56 N -3.54 0.47 -0.05 0.55 2.01 0.55 -4.78 115.64 110.85 2kkh s THR 56 Ca 0.13 -1.28 0.04 0.00 0.31 0.00 0.00 61.69 60.89 2kkh s THR 56 Cb -0.03 -0.83 0.00 0.00 0.01 0.00 0.00 72.50 71.65 2kkh s THR 56 CO 0.79 -0.55 -0.17 -0.69 -0.69 0.00 0.00 174.62 173.31 2kkh s VAL 57 N -2.04 1.44 -0.06 3.82 1.01 -1.24 -1.96 120.40 121.36 2kkh s VAL 57 Ca -0.05 -0.70 0.03 0.00 0.00 0.00 0.00 61.98 61.25 2kkh s VAL 57 Cb -0.06 -1.25 0.01 0.00 0.00 0.00 0.00 36.38 35.08 2kkh s VAL 57 CO -0.02 0.42 -0.14 -0.51 0.00 0.00 0.00 175.10 174.85 2kkh s ILE 58 N 0.20 1.28 -0.06 2.22 2.07 -1.15 -3.29 121.20 122.47 2kkh s ILE 58 Ca -0.08 -0.58 -0.04 0.00 -1.41 0.00 0.00 60.65 58.54 2kkh s ILE 58 Cb -0.13 -1.14 0.03 0.00 0.13 0.00 0.00 42.46 41.35 2kkh s ILE 58 CO 0.03 0.38 0.15 0.54 -1.91 0.00 0.00 174.94 174.13 2kkh s VAL 59 N 0.47 -0.02 -0.21 4.00 0.11 -1.26 -1.21 120.40 122.28 2kkh s VAL 59 Ca -0.12 0.09 -0.07 0.00 -2.93 0.00 0.00 61.98 58.95 2kkh s VAL 59 Cb -0.15 -0.23 -0.04 0.00 -1.53 0.00 0.00 36.38 34.44 2kkh s VAL 59 CO 0.04 0.04 0.06 -0.69 -3.33 0.00 0.00 175.10 171.22 2kkh s VAL 60 N 0.64 4.53 0.12 2.04 1.01 0.11 -3.67 120.40 125.18 2kkh s VAL 60 Ca -0.05 -0.11 -0.12 0.00 0.00 0.00 0.00 61.98 61.70 2kkh s VAL 60 Cb -0.06 -3.08 0.01 0.00 0.00 0.00 0.00 36.38 33.26 2kkh s VAL 60 CO -0.03 0.40 0.31 -1.38 0.00 0.00 0.00 175.10 174.40 2kkh s HIS 61 N 0.96 0.02 -0.26 5.22 -3.43 -1.24 -0.04 115.29 116.53 2kkh s HIS 61 Ca 0.04 -0.39 -0.22 0.00 -0.80 0.00 0.00 55.06 53.69 2kkh s HIS 61 Cb -0.14 0.10 -0.01 0.00 -1.43 0.00 0.00 32.58 31.10 2kkh s HIS 61 CO 0.03 -0.66 0.69 0.34 -2.00 0.00 0.00 174.74 173.14 2kkh s ASP 62 N -2.85 6.65 0.62 7.38 -1.08 -1.07 -1.62 116.67 124.69 2kkh s ASP 62 Ca 0.06 0.77 0.29 0.00 -0.52 0.00 0.00 52.55 53.16 2kkh s ASP 62 Cb 0.03 -2.37 1.59 0.00 -1.46 0.00 0.00 42.92 40.71 2kkh s ASP 62 CO -0.09 -0.44 1.96 0.28 0.52 0.00 0.00 175.17 177.40 2kkh h SER 63 N 7.88 0.00 0.09 -0.34 0.02 -1.80 0.20 113.55 119.59 2kkh h SER 63 Ca -0.26 0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 60.69 2kkh h SER 63 Cb 1.11 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.65 2kkh h SER 63 CO 0.81 0.00 -0.05 -0.07 -1.14 0.00 0.00 176.83 176.38 2kkh h LEU 64 N 0.00 -0.11 -0.45 5.07 3.38 -1.92 -3.36 115.31 117.92 2kkh h LEU 64 Ca 0.11 -0.41 -0.05 0.00 0.09 0.00 0.00 57.88 57.62 2kkh h LEU 64 Cb 0.83 0.03 -0.02 0.00 0.09 0.00 0.00 40.66 41.59 2kkh h LEU 64 CO -0.00 0.53 0.08 -0.07 0.09 0.00 0.00 178.44 179.08 2kkh h LEU 65 N -0.94 0.71 -7.67 1.67 3.38 -1.70 -3.45 115.31 107.32 2kkh h LEU 65 Ca -0.01 -0.25 -0.14 0.00 0.09 0.00 0.00 57.88 57.56 2kkh h LEU 65 Cb 0.51 -0.19 -0.21 0.00 0.09 0.00 0.00 40.66 40.86 2kkh h LEU 65 CO 0.02 0.79 -0.43 -0.51 0.09 0.00 0.00 178.44 178.40 2kkh s ILE 66 N -5.22 0.07 0.29 1.22 2.07 0.61 -4.74 121.20 115.51 2kkh s ILE 66 Ca -0.13 -0.58 0.07 0.00 -1.41 0.00 0.00 60.65 58.61 2kkh s ILE 66 Cb 0.11 -0.47 -0.03 0.00 0.13 0.00 0.00 42.46 42.20 2kkh s ILE 66 CO 0.79 -0.32 0.22 -0.44 -1.91 0.00 0.00 174.94 173.28 2kkh s SER 67 N -1.24 5.33 0.44 4.50 0.01 -1.26 -3.32 113.70 118.15 2kkh s SER 67 Ca -0.13 -0.40 0.13 0.00 1.31 0.00 0.00 55.95 56.86 2kkh s SER 67 Cb -0.06 -1.16 1.02 0.00 0.21 0.00 0.00 66.02 66.02 2kkh s SER 67 CO 0.02 -0.18 2.01 -0.65 0.41 0.00 0.00 173.24 174.85 2kkh h PRO 68 N 1.42 0.39 -0.94 12.44 0.11 -1.95 -2.05 132.00 141.42 2kkh h PRO 68 Ca -0.46 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.62 2kkh h PRO 68 Cb 1.25 -0.09 -0.05 0.00 0.11 0.00 0.00 31.00 32.22 2kkh h PRO 68 CO 0.60 0.26 0.60 0.74 -0.21 0.00 0.00 178.00 179.98 2kkh h PHE 69 N 0.40 1.21 -0.69 0.65 -1.00 -1.99 -1.27 116.94 114.25 2kkh h PHE 69 Ca 0.24 0.01 -0.06 0.00 2.81 0.00 0.00 57.97 60.97 2kkh h PHE 69 Cb 0.41 -0.40 -0.03 0.00 3.61 0.00 0.00 35.95 39.54 2kkh h PHE 69 CO -0.00 0.78 0.20 0.37 -1.61 0.00 0.00 178.31 178.05 2kkh h GLN 70 N 1.29 1.08 -0.42 1.51 4.15 -1.78 -0.61 115.11 120.33 2kkh h GLN 70 Ca 0.34 -0.24 -0.04 0.00 0.77 0.00 0.00 58.65 59.48 2kkh h GLN 70 Cb -0.10 -0.15 -0.02 0.00 0.21 0.00 0.00 27.48 27.42 2kkh h GLN 70 CO -0.07 0.94 0.12 0.82 -1.93 0.00 0.00 178.83 178.72 2kkh h ILE 71 N 1.02 1.22 -0.62 2.39 2.04 -1.37 -1.67 117.51 120.53 2kkh h ILE 71 Ca 0.22 -0.75 -0.06 0.00 1.00 0.00 0.00 64.86 65.27 2kkh h ILE 71 Cb 0.32 0.91 -0.03 0.00 -0.74 0.00 0.00 36.82 37.29 2kkh h ILE 71 CO -0.00 0.26 0.13 0.00 0.00 0.00 0.00 178.15 178.54 2kkh h ALA 72 N 0.97 1.06 -0.75 1.87 0.00 -1.03 -2.66 119.26 118.72 2kkh h ALA 72 Ca 0.14 -0.24 -0.04 0.00 0.00 0.00 0.00 54.91 54.76 2kkh h ALA 72 Cb 0.28 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.80 2kkh h ALA 72 CO -0.00 0.61 0.30 0.87 0.00 0.00 0.00 179.25 181.03 2kkh h LYS 73 N 0.93 1.13 -0.65 0.00 1.79 -0.86 -1.54 116.57 117.37 2kkh h LYS 73 Ca 0.19 -0.21 0.02 0.00 -2.18 0.00 0.00 60.65 58.48 2kkh h LYS 73 Cb 0.37 -0.18 -0.04 0.00 -1.58 0.00 0.00 32.23 30.80 2kkh h LYS 73 CO 0.00 0.92 0.41 0.00 -1.08 0.00 0.00 179.45 179.71 2kkh h ALA 74 N 1.15 0.84 -0.50 3.86 0.00 -0.97 -1.64 119.26 121.99 2kkh h ALA 74 Ca 0.25 -0.03 -0.08 0.00 0.00 0.00 0.00 54.91 55.05 2kkh h ALA 74 Cb 0.22 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.77 2kkh h ALA 74 CO -0.02 0.18 -0.02 -0.07 0.00 0.00 0.00 179.25 179.33 2kkh h LEU 75 N 0.82 0.83 -1.06 0.00 3.38 -1.21 -2.77 115.31 115.30 2kkh h LEU 75 Ca 0.26 -0.22 -0.02 0.00 0.09 0.00 0.00 57.88 57.99 2kkh h LEU 75 Cb -0.01 -0.22 -0.04 0.00 0.09 0.00 0.00 40.66 40.48 2kkh h LEU 75 CO -0.09 0.90 0.42 0.78 0.09 0.00 0.00 178.44 180.54 2kkh h ASN 76 N 0.79 0.96 -0.84 -0.43 -0.26 -0.53 -2.06 115.58 113.21 2kkh h ASN 76 Ca 0.15 -0.08 0.05 0.00 -0.56 0.00 0.00 56.30 55.86 2kkh h ASN 76 Cb 0.50 -0.24 -0.05 0.00 -1.06 0.00 0.00 38.32 37.46 2kkh h ASN 76 CO 0.02 0.78 0.55 -0.33 -1.06 0.00 0.00 177.43 177.39 2kkh h GLU 77 N 1.08 0.95 0.00 0.81 4.39 -1.03 0.25 114.58 121.03 2kkh h GLU 77 Ca 0.27 -0.06 0.00 0.00 0.34 0.00 0.00 59.36 59.91 2kkh h GLU 77 Cb 0.04 -0.21 0.00 0.00 -0.10 0.00 0.00 28.75 28.47 2kkh h GLU 77 CO -0.04 0.63 0.00 0.00 -1.16 0.00 0.00 179.01 178.44 2kkh n ALA 78 N -2.41 2.62 -3.42 3.43 0.00 -0.80 -4.89 120.51 115.03 2kkh n ALA 78 Ca 0.12 -0.18 -0.20 0.00 0.00 0.00 0.00 53.44 53.18 2kkh n ALA 78 Cb 0.17 -1.50 0.07 0.00 0.00 0.00 0.00 19.45 18.18 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 -1.07 -6.70 0.00 0.00 1.74 0.87 -4.91 116.66 106.59 2kkh n ARG 79 Ca 0.21 0.70 0.10 0.00 -0.77 0.00 0.00 57.85 58.09 2kkh n ARG 79 Cb 0.14 -5.34 0.03 0.00 -1.02 0.00 0.00 32.46 26.26 2kkh n ARG 79 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39 2kkh n LEU 80 N -4.28 2.20 -1.97 0.55 4.32 -1.02 -4.88 117.00 111.90 2kkh n LEU 80 Ca 0.01 -0.84 0.00 0.00 -0.02 0.00 0.00 56.01 55.15 2kkh n LEU 80 Cb 0.55 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.35 2kkh n LEU 80 CO 0.54 0.40 -0.42 -0.62 -1.22 0.00 0.00 177.39 176.07 2kkh n GLU 81 N 0.38 -4.80 -3.78 3.23 1.02 -1.26 -0.53 120.64 114.90 2kkh n GLU 81 Ca 0.10 3.41 -0.13 0.00 -0.02 0.00 0.00 57.16 60.52 2kkh n GLU 81 Cb 0.46 -3.79 -0.12 0.00 -0.02 0.00 0.00 31.44 27.97 2kkh n GLU 81 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2kkh s ALA 82 N -1.01 -0.57 -0.05 0.62 0.00 -1.26 -3.22 121.76 116.27 2kkh s ALA 82 Ca 0.00 0.74 0.00 0.00 0.00 0.00 0.00 51.96 52.70 2kkh s ALA 82 Cb 0.00 -0.44 0.02 0.00 0.00 0.00 0.00 23.12 22.70 2kkh s ALA 82 CO 0.00 -0.13 -0.02 -0.80 0.00 0.00 0.00 175.76 174.81 2kkh s ASN 83 N 0.41 0.98 0.58 0.00 0.01 -0.57 -4.91 114.94 111.44 2kkh s ASN 83 Ca -0.02 -0.09 -0.18 0.00 -0.71 0.00 0.00 52.86 51.85 2kkh s ASN 83 Cb -0.04 -0.39 -0.04 0.00 0.41 0.00 0.00 41.25 41.19 2kkh s ASN 83 CO -0.02 -0.10 1.13 -0.69 -1.51 0.00 0.00 177.10 175.92 2kkh s VAL 84 N 1.19 3.12 -0.45 1.60 1.01 -1.26 0.26 120.40 125.87 2kkh s VAL 84 Ca -0.07 0.64 -0.23 0.00 0.00 0.00 0.00 61.98 62.32 2kkh s VAL 84 Cb -0.14 -3.21 -0.13 0.00 0.00 0.00 0.00 36.38 32.90 2kkh s VAL 84 CO -0.02 -0.20 1.47 0.54 0.00 0.00 0.00 175.10 176.89 2kkh n ARG 85 N -1.66 0.00 -2.66 2.72 1.74 -0.76 -4.85 116.66 111.18 2kkh n ARG 85 Ca 0.11 0.00 -0.31 0.00 -0.77 0.00 0.00 57.85 56.89 2kkh n ARG 85 Cb 0.51 -0.92 -0.03 0.00 -1.02 0.00 0.00 32.46 31.00 2kkh n ARG 85 CO 0.00 0.00 0.00 0.14 -1.52 0.00 0.00 177.63 176.25 2kkh s VAL 86 N 4.52 4.69 -1.43 1.55 -7.23 -1.26 -3.87 120.40 117.37 2kkh s VAL 86 Ca 0.78 0.84 -0.06 0.00 -1.81 0.00 0.00 61.98 61.73 2kkh s VAL 86 Cb -0.86 -3.73 0.03 0.00 0.56 0.00 0.00 36.38 32.38 2kkh s VAL 86 CO 0.36 -0.60 0.48 0.59 -0.31 0.00 0.00 175.10 175.62 2kkh n ASN 87 N -1.45 -5.07 -3.85 4.85 3.02 -1.26 -4.96 115.26 106.54 2kkh n ASN 87 Ca 0.04 -0.26 -0.15 0.00 -0.03 0.00 0.00 54.58 54.17 2kkh n ASN 87 Cb 0.54 -4.15 -0.15 0.00 -0.61 0.00 0.00 39.78 35.41 2kkh n ASN 87 CO 0.00 0.00 0.00 -0.83 -2.62 0.00 0.00 177.26 173.81 2kkh s GLY 88 N -2.61 0.16 -0.30 7.41 0.00 -1.25 -5.13 107.32 105.59 2kkh s GLY 88 Ca 0.29 0.08 -0.12 0.00 0.00 0.00 0.00 44.72 44.97 2kkh s GLY 88 CO 0.36 0.32 0.73 1.85 0.00 0.00 0.00 173.10 176.36 2kkh s GLU 89 N 0.56 0.54 0.00 2.90 2.12 -1.26 -5.01 118.70 118.55 2kkh s GLU 89 Ca -0.05 1.27 0.00 0.00 0.36 0.00 0.00 54.97 56.55 2kkh s GLU 89 Cb -0.08 0.69 0.00 0.00 0.26 0.00 0.00 34.13 35.00 2kkh s GLU 89 CO -0.01 -0.17 0.70 2.41 -0.54 0.00 0.00 175.26 177.65 2kkh n THR 90 N 5.17 0.00 -2.99 -1.70 -1.04 -1.26 -4.99 114.28 107.47 2kkh n THR 90 Ca -0.13 1.19 -0.07 0.00 -2.04 0.00 0.00 64.05 63.00 2kkh n THR 90 Cb 0.51 -2.16 0.01 0.00 -1.82 0.00 0.00 70.33 66.87 2kkh n THR 90 CO 0.00 0.00 0.00 -0.24 -0.64 0.00 0.00 175.07 174.19 2kkh n SER 91 N -1.81 -7.26 -4.57 8.00 2.88 -1.26 -4.93 113.62 104.66 2kkh n SER 91 Ca 0.00 0.76 -0.39 0.00 -1.33 0.00 0.00 58.87 57.92 2kkh n SER 91 Cb 0.00 -3.74 -0.11 0.00 -0.75 0.00 0.00 64.21 59.61 2kkh n SER 91 CO 0.00 0.00 0.00 0.12 -1.23 0.00 0.00 175.04 173.93 2kkh s PHE 92 N -1.59 3.22 -0.04 0.66 5.36 -1.26 -5.06 117.98 119.27 2kkh s PHE 92 Ca 0.09 0.05 -0.26 0.00 -0.96 0.00 0.00 56.93 55.86 2kkh s PHE 92 Cb -0.02 -2.45 -0.04 0.00 -0.34 0.00 0.00 43.02 40.18 2kkh s PHE 92 CO 0.56 -0.24 0.80 0.21 -1.46 0.00 0.00 175.22 175.09 2kkh s LYS 93 N 1.80 4.48 -0.47 10.12 2.47 -1.26 -5.02 119.74 131.87 2kkh s LYS 93 Ca 0.08 1.07 -0.23 0.00 -1.56 0.00 0.00 55.97 55.33 2kkh s LYS 93 Cb -0.16 -3.44 0.03 0.00 -1.46 0.00 0.00 37.83 32.79 2kkh s LYS 93 CO 0.11 0.05 0.78 -0.80 0.16 0.00 0.00 175.35 175.64 2kkh s ASN 94 N 0.79 6.37 0.04 1.43 0.01 -1.26 -5.04 114.94 117.28 2kkh s ASN 94 Ca 0.42 -0.24 -0.10 0.00 -0.71 0.00 0.00 52.86 52.23 2kkh s ASN 94 Cb -0.19 -2.38 -0.05 0.00 0.41 0.00 0.00 41.25 39.04 2kkh s ASN 94 CO 0.22 -0.94 0.36 -1.59 -1.51 0.00 0.00 177.10 173.63 2kkh s LYS 95 N 3.28 3.74 0.00 -0.60 -2.85 -1.26 -5.37 119.74 116.68 2kkh s LYS 95 Ca 0.28 0.17 0.26 0.00 -1.00 0.00 0.00 55.97 55.67 2kkh s LYS 95 Cb -0.13 -3.08 0.59 0.00 -2.06 0.00 0.00 37.83 33.15 2kkh s LYS 95 CO 0.21 0.62 1.49 1.87 0.10 0.00 0.00 175.35 179.63