#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 0.94 -8.03 0.00 -0.00 -2.10 -3.44 115.31 102.68 2kkh h LEU 3 Ca 0.00 -0.16 -0.16 0.00 -0.00 0.00 0.00 57.88 57.56 2kkh h LEU 3 Cb 0.00 -0.24 -0.20 0.00 -0.00 0.00 0.00 40.66 40.22 2kkh h LEU 3 CO 0.00 0.84 -0.69 0.00 -0.00 0.00 0.00 178.44 178.59 2kkh s GLN 4 N -5.59 0.37 0.90 1.13 -2.07 -1.26 -5.17 119.66 107.97 2kkh s GLN 4 Ca -0.13 -0.73 -0.11 0.00 -1.82 0.00 0.00 55.36 52.58 2kkh s GLN 4 Cb 0.14 0.13 0.19 0.00 -1.09 0.00 0.00 33.01 32.39 2kkh s GLN 4 CO 0.81 -0.06 1.23 -0.80 -1.32 0.00 0.00 175.29 175.15 2kkh s ASN 5 N -1.75 3.35 0.00 12.60 0.01 -1.26 -4.98 114.94 122.91 2kkh s ASN 5 Ca -0.11 -0.06 0.23 0.00 -0.71 0.00 0.00 52.86 52.20 2kkh s ASN 5 Cb -0.06 -0.02 0.73 0.00 0.41 0.00 0.00 41.25 42.30 2kkh s ASN 5 CO -0.03 -2.55 1.55 0.29 -1.51 0.00 0.00 177.10 174.85 2kkh n LYS 6 N -3.50 1.87 0.30 -0.60 5.02 -1.26 -4.09 118.16 115.89 2kkh n LYS 6 Ca 0.16 -1.29 0.18 0.00 -2.02 0.00 0.00 58.31 55.34 2kkh n LYS 6 Cb 0.60 -1.43 1.01 0.00 -0.02 0.00 0.00 35.03 35.18 2kkh n LYS 6 CO 0.00 0.00 0.00 1.05 -0.52 0.00 0.00 177.40 177.93 2kkh h GLU 7 N 2.73 0.00 -0.34 1.97 4.11 -1.93 -0.54 114.58 120.58 2kkh h GLU 7 Ca 0.00 0.00 -0.06 0.00 0.07 0.00 0.00 59.36 59.37 2kkh h GLU 7 Cb 0.59 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.83 2kkh h GLU 7 CO 0.00 0.00 -0.05 1.05 0.07 0.00 0.00 179.01 180.08 2kkh h GLU 8 N 0.00 0.54 -0.79 1.06 4.11 -2.00 -2.56 114.58 114.95 2kkh h GLU 8 Ca 0.01 -0.14 -0.02 0.00 0.07 0.00 0.00 59.36 59.29 2kkh h GLU 8 Cb 0.13 -0.07 -0.04 0.00 0.50 0.00 0.00 28.75 29.27 2kkh h GLU 8 CO -0.00 0.61 0.43 1.49 0.07 0.00 0.00 179.01 181.61 2kkh h GLU 9 N 0.51 1.10 -5.92 1.06 4.81 -1.40 -3.38 114.58 111.35 2kkh h GLU 9 Ca 0.10 -0.13 -0.61 0.00 -0.13 0.00 0.00 59.36 58.60 2kkh h GLU 9 Cb 0.41 -0.22 -0.12 0.00 0.63 0.00 0.00 28.75 29.46 2kkh h GLU 9 CO 0.02 0.81 0.58 0.15 -0.73 0.00 0.00 179.01 179.84 2kkh s LYS 10 N -5.72 3.36 0.19 1.92 -0.14 -0.96 -4.90 119.74 113.49 2kkh s LYS 10 Ca -0.12 -0.19 -0.09 0.00 -1.36 0.00 0.00 55.97 54.22 2kkh s LYS 10 Cb 0.17 -4.04 0.10 0.00 -1.68 0.00 0.00 37.83 32.38 2kkh s LYS 10 CO 0.81 -1.46 1.70 0.87 -0.76 0.00 0.00 175.35 176.51 2kkh h LYS 11 N 9.29 1.10 -6.46 1.68 1.57 -1.80 -3.43 116.57 118.52 2kkh h LYS 11 Ca -0.26 -0.28 -0.57 0.00 -1.87 0.00 0.00 60.65 57.67 2kkh h LYS 11 Cb 1.07 -0.14 0.04 0.00 0.08 0.00 0.00 32.23 33.29 2kkh h LYS 11 CO 1.08 0.99 0.97 1.17 -0.57 0.00 0.00 179.45 183.10 2kkh n LYS 12 N -4.24 2.38 -0.13 3.15 4.81 -1.26 -4.88 118.16 117.98 2kkh n LYS 12 Ca 0.05 0.86 -0.10 0.00 -0.87 0.00 0.00 58.31 58.25 2kkh n LYS 12 Cb 0.27 -2.69 -0.02 0.00 0.02 0.00 0.00 35.03 32.62 2kkh n LYS 12 CO 0.00 0.00 0.00 0.28 1.17 0.00 0.00 177.40 178.85 2kkh h VAL 13 N 4.33 1.23 -3.20 3.15 2.07 -1.98 -3.42 116.25 118.43 2kkh h VAL 13 Ca -0.46 -0.82 -0.53 0.00 0.82 0.00 0.00 66.70 65.72 2kkh h VAL 13 Cb 1.25 1.05 0.06 0.00 -1.52 0.00 0.00 31.29 32.12 2kkh h VAL 13 CO 0.92 0.28 0.82 -0.54 0.02 0.00 0.00 177.57 179.07 2kkh s LYS 14 N -5.23 4.23 -0.24 1.57 1.02 -1.26 -4.99 119.74 114.84 2kkh s LYS 14 Ca -0.13 2.37 -0.28 0.00 0.02 0.00 0.00 55.97 57.95 2kkh s LYS 14 Cb 0.10 -3.11 0.15 0.00 -0.52 0.00 0.00 37.83 34.45 2kkh s LYS 14 CO 0.77 -0.51 1.15 -1.59 -0.92 0.00 0.00 175.35 174.25 2kkh s LYS 15 N 0.08 0.37 1.01 1.68 -2.85 -1.26 -5.09 119.74 113.68 2kkh s LYS 15 Ca 0.63 0.21 0.00 0.00 -1.00 0.00 0.00 55.97 55.81 2kkh s LYS 15 Cb -0.43 0.18 0.00 0.00 -2.06 0.00 0.00 37.83 35.51 2kkh s LYS 15 CO 0.40 -0.09 0.00 1.28 0.10 0.00 0.00 175.35 177.04 2kkh n LEU 16 N 1.15 0.00 -4.19 2.77 7.99 -1.26 -4.57 117.00 118.89 2kkh n LEU 16 Ca -0.09 0.17 -0.36 0.00 -0.01 0.00 0.00 56.01 55.73 2kkh n LEU 16 Cb 0.57 -0.51 -0.13 0.00 -0.11 0.00 0.00 43.42 43.24 2kkh n LEU 16 CO 0.09 -1.04 -0.31 -1.58 -1.51 0.00 0.00 177.39 173.04 2kkh s GLN 17 N -0.31 2.44 0.21 3.23 -0.44 -0.07 -4.97 119.66 119.75 2kkh s GLN 17 Ca 0.00 -1.30 -0.28 0.00 -2.50 0.00 0.00 55.36 51.28 2kkh s GLN 17 Cb 0.00 -3.30 -0.09 0.00 -1.64 0.00 0.00 33.01 27.99 2kkh s GLN 17 CO 0.00 -0.68 0.87 0.15 0.50 0.00 0.00 175.29 176.13 2kkh s LYS 18 N 1.28 4.72 0.01 1.67 1.02 -1.26 -3.16 119.74 124.02 2kkh s LYS 18 Ca -0.03 1.34 -0.02 0.00 0.02 0.00 0.00 55.97 57.28 2kkh s LYS 18 Cb -0.20 -3.25 -0.01 0.00 -0.52 0.00 0.00 37.83 33.86 2kkh s LYS 18 CO -0.00 0.53 0.03 0.45 -0.92 0.00 0.00 175.35 175.43 2kkh s SER 19 N -1.19 0.12 -0.12 2.83 0.15 -1.23 -5.06 113.70 109.20 2kkh s SER 19 Ca 0.39 -0.28 -0.03 0.00 0.70 0.00 0.00 55.95 56.74 2kkh s SER 19 Cb -0.24 0.12 -0.03 0.00 -1.71 0.00 0.00 66.02 64.16 2kkh s SER 19 CO 0.29 -0.24 -0.01 -0.31 1.20 0.00 0.00 173.24 174.17 2kkh s TYR 20 N -1.05 3.09 -0.07 3.44 1.51 -1.26 -3.77 117.35 119.24 2kkh s TYR 20 Ca -0.11 -0.02 0.03 0.00 -1.01 0.00 0.00 57.07 55.95 2kkh s TYR 20 Cb -0.07 -1.88 0.01 0.00 -0.11 0.00 0.00 41.96 39.91 2kkh s TYR 20 CO -0.00 0.23 -0.17 -0.06 -1.11 0.00 0.00 175.55 174.44 2kkh s PHE 21 N -0.26 1.88 -0.41 2.71 0.40 -1.17 -2.39 117.98 118.74 2kkh s PHE 21 Ca 0.05 -0.71 -0.16 0.00 -0.60 0.00 0.00 56.93 55.52 2kkh s PHE 21 Cb -0.12 -1.31 0.02 0.00 0.51 0.00 0.00 43.02 42.12 2kkh s PHE 21 CO 0.02 -0.31 0.35 -0.51 0.70 0.00 0.00 175.22 175.47 2kkh s ASP 22 N 0.45 6.14 -0.35 1.36 1.01 0.13 -3.42 116.67 121.99 2kkh s ASP 22 Ca -0.14 -0.79 -0.15 0.00 0.71 0.00 0.00 52.55 52.17 2kkh s ASP 22 Cb -0.16 -2.18 -0.01 0.00 1.01 0.00 0.00 42.92 41.58 2kkh s ASP 22 CO 0.05 -0.49 0.36 -0.69 0.21 0.00 0.00 175.17 174.61 2kkh s VAL 23 N 1.85 5.17 -1.03 -1.27 1.01 -1.26 -2.25 120.40 122.63 2kkh s VAL 23 Ca 0.08 -0.03 0.19 0.00 0.00 0.00 0.00 61.98 62.22 2kkh s VAL 23 Cb -0.18 -3.83 -0.18 0.00 0.00 0.00 0.00 36.38 32.19 2kkh s VAL 23 CO 0.11 -0.12 0.83 0.18 0.00 0.00 0.00 175.10 176.11 2kkh n LEU 24 N 5.37 1.03 -2.13 3.92 4.77 -1.01 -4.34 117.00 124.62 2kkh n LEU 24 Ca -0.09 -0.54 -0.26 0.00 -0.03 0.00 0.00 56.01 55.08 2kkh n LEU 24 Cb 0.49 0.00 0.12 0.00 -2.33 0.00 0.00 43.42 41.71 2kkh n LEU 24 CO 0.40 0.24 1.19 0.61 -1.33 0.00 0.00 177.39 178.51 2kkh n GLY 25 N 1.43 5.33 3.76 -0.72 0.00 -0.52 -4.97 105.19 109.50 2kkh n GLY 25 Ca 0.04 -1.79 -0.39 0.00 0.00 0.00 0.00 46.02 43.89 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 -4.09 4.97 0.03 -0.61 2.07 -1.26 -4.60 121.20 117.71 2kkh s ILE 26 Ca 0.59 1.15 0.04 0.00 -1.41 0.00 0.00 60.65 61.02 2kkh s ILE 26 Cb 0.48 -3.89 -0.02 0.00 0.13 0.00 0.00 42.46 39.16 2kkh s ILE 26 CO 0.04 0.42 -0.12 0.00 -1.91 0.00 0.00 174.94 173.37 2kkh n THR 29 N -0.28 0.00 0.85 0.00 -1.04 -1.26 -4.70 114.28 107.85 2kkh n THR 29 Ca 0.00 -0.27 0.11 0.00 -2.04 0.00 0.00 64.05 61.85 2kkh n THR 29 Cb 0.00 1.18 0.51 0.00 -1.82 0.00 0.00 70.33 70.20 2kkh n THR 29 CO 0.00 0.00 0.00 -1.54 -0.64 0.00 0.00 175.07 172.89 2kkh n SER 30 N -0.33 0.00 -0.69 8.00 3.41 -1.26 -2.58 113.62 120.17 2kkh n SER 30 Ca 0.00 0.44 0.06 0.00 -0.26 0.00 0.00 58.87 59.12 2kkh n SER 30 Cb 0.05 -0.48 0.19 0.00 -0.26 0.00 0.00 64.21 63.70 2kkh n SER 30 CO 0.00 0.00 0.00 -1.84 -0.16 0.00 0.00 175.04 173.04 2kkh n GLU 31 N -1.48 1.86 -0.27 4.33 0.28 -1.26 -4.25 120.64 119.85 2kkh n GLU 31 Ca 0.06 -1.34 -0.01 0.00 -0.16 0.00 0.00 57.16 55.71 2kkh n GLU 31 Cb 0.27 -1.30 0.11 0.00 1.43 0.00 0.00 31.44 31.95 2kkh n GLU 31 CO 0.00 0.00 0.00 0.28 -0.16 0.00 0.00 177.13 177.25 2kkh h VAL 32 N 2.22 1.02 -0.53 3.84 2.07 -1.85 -1.93 116.25 121.09 2kkh h VAL 32 Ca 0.00 -0.29 0.02 0.00 0.82 0.00 0.00 66.70 67.25 2kkh h VAL 32 Cb 0.51 0.11 -0.03 0.00 -1.52 0.00 0.00 31.29 30.36 2kkh h VAL 32 CO 0.00 0.15 0.35 -0.65 0.02 0.00 0.00 177.57 177.44 2kkh h PRO 33 N 0.84 0.63 -0.48 1.57 0.11 -1.86 -2.25 132.00 130.55 2kkh h PRO 33 Ca 0.33 -0.04 -0.05 0.00 0.11 0.00 0.00 66.00 66.35 2kkh h PRO 33 Cb 0.15 -0.14 -0.02 0.00 0.11 0.00 0.00 31.00 31.10 2kkh h PRO 33 CO -0.17 0.42 0.11 0.82 -0.21 0.00 0.00 178.00 178.96 2kkh h ILE 34 N 0.65 1.24 -0.21 4.15 2.04 -1.66 -0.29 117.51 123.44 2kkh h ILE 34 Ca 0.20 -0.86 -0.00 0.00 1.00 0.00 0.00 64.86 65.20 2kkh h ILE 34 Cb 0.02 0.88 -0.01 0.00 -0.74 0.00 0.00 36.82 36.97 2kkh h ILE 34 CO -0.05 0.31 0.13 0.40 0.00 0.00 0.00 178.15 178.94 2kkh h ILE 35 N 0.66 1.09 -0.14 -0.67 2.04 -1.22 -2.02 117.51 117.25 2kkh h ILE 35 Ca 0.15 -0.21 -0.06 0.00 1.00 0.00 0.00 64.86 65.74 2kkh h ILE 35 Cb 0.35 0.84 -0.01 0.00 -0.74 0.00 0.00 36.82 37.26 2kkh h ILE 35 CO 0.00 0.08 -0.18 -0.33 0.00 0.00 0.00 178.15 177.72 2kkh h GLU 36 N 0.26 0.24 -0.75 2.37 5.08 -1.36 -2.53 114.58 117.88 2kkh h GLU 36 Ca 0.08 -0.06 -0.04 0.00 -1.00 0.00 0.00 59.36 58.33 2kkh h GLU 36 Cb 0.02 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.21 2kkh h GLU 36 CO -0.01 0.42 0.30 -0.97 -1.00 0.00 0.00 179.01 177.75 2kkh h ASN 37 N 0.22 1.02 -0.44 1.42 -1.24 -0.45 -1.38 115.58 114.73 2kkh h ASN 37 Ca 0.04 -0.15 -0.02 0.00 0.71 0.00 0.00 56.30 56.88 2kkh h ASN 37 Cb 0.46 -0.26 -0.02 0.00 0.73 0.00 0.00 38.32 39.22 2kkh h ASN 37 CO 0.03 0.90 0.20 0.40 -1.29 0.00 0.00 177.43 177.67 2kkh h ILE 38 N 1.08 1.19 -0.77 2.57 2.04 -0.94 -2.47 117.51 120.20 2kkh h ILE 38 Ca 0.25 -0.55 -0.05 0.00 1.00 0.00 0.00 64.86 65.51 2kkh h ILE 38 Cb 0.20 0.73 -0.03 0.00 -0.74 0.00 0.00 36.82 36.97 2kkh h ILE 38 CO -0.02 0.21 0.28 -0.07 0.00 0.00 0.00 178.15 178.55 2kkh h LEU 39 N 0.57 1.09 -0.98 1.44 4.07 -1.39 -2.54 115.31 117.58 2kkh h LEU 39 Ca 0.15 -0.19 0.08 0.00 0.08 0.00 0.00 57.88 58.01 2kkh h LEU 39 Cb 0.14 -0.28 -0.07 0.00 1.08 0.00 0.00 40.66 41.52 2kkh h LEU 39 CO -0.02 0.99 0.63 0.50 -1.08 0.00 0.00 178.44 179.45 2kkh h LYS 40 N 1.13 1.05 -0.86 1.13 3.64 -0.92 -1.04 116.57 120.71 2kkh h LYS 40 Ca 0.25 -0.06 -0.02 0.00 -1.27 0.00 0.00 60.65 59.55 2kkh h LYS 40 Cb 0.26 -0.24 -0.04 0.00 -0.41 0.00 0.00 32.23 31.80 2kkh h LYS 40 CO -0.02 0.70 0.46 1.03 -2.27 0.00 0.00 179.45 179.35 2kkh h SER 41 N 1.09 1.08 -4.07 4.20 0.87 -1.02 -3.43 113.55 112.26 2kkh h SER 41 Ca 0.45 -0.11 -0.52 0.00 -1.23 0.00 0.00 61.79 60.38 2kkh h SER 41 Cb 0.28 -0.28 0.09 0.00 -0.44 0.00 0.00 62.40 62.05 2kkh h SER 41 CO -0.21 0.88 0.47 -0.76 -0.53 0.00 0.00 176.83 176.68 2kkh s LEU 42 N -9.91 3.76 0.02 2.23 1.43 -0.39 -5.03 118.68 110.79 2kkh s LEU 42 Ca -0.13 2.34 0.01 0.00 -1.03 0.00 0.00 54.13 55.32 2kkh s LEU 42 Cb 0.16 -4.51 -0.04 0.00 0.03 0.00 0.00 46.19 41.83 2kkh s LEU 42 CO 0.82 -1.37 0.07 1.51 0.23 0.00 0.00 176.35 177.62 2kkh s ASP 43 N -1.56 5.57 0.00 2.29 -4.77 -1.26 -4.44 116.67 112.50 2kkh s ASP 43 Ca 0.73 0.08 0.00 0.00 -3.30 0.00 0.00 52.55 50.07 2kkh s ASP 43 Cb -0.29 -1.55 0.00 0.00 -1.09 0.00 0.00 42.92 39.99 2kkh s ASP 43 CO 0.32 0.25 0.00 0.61 0.70 0.00 0.00 175.17 177.05 2kkh n GLY 44 N 1.01 3.03 3.72 2.12 0.00 -1.26 -4.46 105.19 109.35 2kkh n GLY 44 Ca -0.12 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.48 2kkh n GLY 44 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2kkh s VAL 45 N -2.75 3.51 -0.25 1.61 -7.23 -1.26 -3.23 120.40 110.81 2kkh s VAL 45 Ca 0.00 1.12 -0.17 0.00 -1.81 0.00 0.00 61.98 61.12 2kkh s VAL 45 Cb 0.00 -3.72 -0.15 0.00 0.56 0.00 0.00 36.38 33.07 2kkh s VAL 45 CO 0.00 0.11 -0.11 0.29 -0.31 0.00 0.00 175.10 175.07 2kkh n LYS 46 N 3.65 0.58 -3.64 4.82 4.76 -0.46 -5.00 118.16 122.88 2kkh n LYS 46 Ca 0.09 0.39 -0.10 0.00 -2.87 0.00 0.00 58.31 55.83 2kkh n LYS 46 Cb 0.44 -1.60 -0.02 0.00 -1.84 0.00 0.00 35.03 32.00 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 1.47 0.16 1.97 -1.05 -1.18 -5.05 118.70 112.58 2kkh s GLU 47 Ca -0.35 -0.73 -0.20 0.00 -0.15 0.00 0.00 54.97 53.55 2kkh s GLU 47 Cb 0.11 0.58 0.05 0.00 -0.44 0.00 0.00 34.13 34.43 2kkh s GLU 47 CO 0.54 -0.65 0.53 1.52 0.95 0.00 0.00 175.26 178.15 2kkh s TYR 48 N -3.83 -0.33 -0.13 4.83 -0.85 -1.26 -0.35 117.35 115.41 2kkh s TYR 48 Ca 0.06 0.05 -0.04 0.00 -0.52 0.00 0.00 57.07 56.62 2kkh s TYR 48 Cb -0.03 0.45 0.07 0.00 0.38 0.00 0.00 41.96 42.83 2kkh s TYR 48 CO -0.04 -0.85 0.25 -1.12 -1.52 0.00 0.00 175.55 172.27 2kkh s SER 49 N -2.80 0.51 -0.22 -0.18 0.01 -0.08 -5.01 113.70 105.93 2kkh s SER 49 Ca 0.04 0.47 -0.21 0.00 1.31 0.00 0.00 55.95 57.56 2kkh s SER 49 Cb -0.00 0.62 -0.02 0.00 0.21 0.00 0.00 66.02 66.83 2kkh s SER 49 CO -0.09 -0.25 0.63 -0.69 0.41 0.00 0.00 173.24 173.25 2kkh s VAL 50 N 2.40 5.00 -0.42 3.43 1.01 -1.26 -2.74 120.40 127.81 2kkh s VAL 50 Ca 0.02 1.16 -0.07 0.00 0.00 0.00 0.00 61.98 63.10 2kkh s VAL 50 Cb -0.12 -3.94 0.10 0.00 0.00 0.00 0.00 36.38 32.41 2kkh s VAL 50 CO -0.09 0.07 0.25 -0.63 0.00 0.00 0.00 175.10 174.70 2kkh s ILE 51 N 2.18 3.81 0.08 2.22 1.01 -0.85 -4.94 121.20 124.71 2kkh s ILE 51 Ca 0.28 -1.73 -0.14 0.00 0.00 0.00 0.00 60.65 59.05 2kkh s ILE 51 Cb -0.16 -3.47 -0.20 0.00 0.01 0.00 0.00 42.46 38.65 2kkh s ILE 51 CO 0.09 -0.62 1.23 0.58 0.00 0.00 0.00 174.94 176.22 2kkh h VAL 52 N 6.22 1.30 -0.78 2.92 2.07 -1.94 -0.61 116.25 125.43 2kkh h VAL 52 Ca -0.19 -2.08 0.15 0.00 0.82 0.00 0.00 66.70 65.40 2kkh h VAL 52 Cb 1.07 2.23 -0.05 0.00 -1.52 0.00 0.00 31.29 33.01 2kkh h VAL 52 CO 0.75 0.65 0.52 -0.65 0.02 0.00 0.00 177.57 178.86 2kkh h PRO 53 N 0.38 0.42 -0.11 1.57 0.11 -1.95 -0.58 132.00 131.84 2kkh h PRO 53 Ca -0.09 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 66.00 2kkh h PRO 53 Cb 1.50 -0.10 0.00 0.00 0.11 0.00 0.00 31.00 32.52 2kkh h PRO 53 CO 0.17 0.28 0.00 0.45 -0.21 0.00 0.00 178.00 178.69 2kkh n SER 54 N -4.49 2.36 -1.53 -2.05 2.88 -1.23 -4.96 113.62 104.61 2kkh n SER 54 Ca 0.15 -1.67 -0.13 0.00 -1.33 0.00 0.00 58.87 55.90 2kkh n SER 54 Cb 0.54 -0.07 -0.05 0.00 -0.75 0.00 0.00 64.21 63.89 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 -1.41 -4.31 -1.46 1.74 -0.23 -4.92 116.66 106.83 2kkh n ARG 55 Ca 0.09 0.73 -0.35 0.00 -0.77 0.00 0.00 57.85 57.56 2kkh n ARG 55 Cb 0.37 -5.02 -0.09 0.00 -1.02 0.00 0.00 32.46 26.69 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 -2.16 4.45 -0.13 0.55 2.01 -0.65 -4.53 115.64 115.18 2kkh s THR 56 Ca 0.00 -0.19 -0.00 0.00 0.31 0.00 0.00 61.69 61.80 2kkh s THR 56 Cb 0.00 -2.89 -0.02 0.00 0.01 0.00 0.00 72.50 69.61 2kkh s THR 56 CO 0.00 0.60 -0.12 -0.69 -0.69 0.00 0.00 174.62 173.71 2kkh s VAL 57 N -0.79 3.12 -0.08 3.82 1.01 -1.22 -2.00 120.40 124.26 2kkh s VAL 57 Ca 0.12 -0.64 0.03 0.00 0.00 0.00 0.00 61.98 61.50 2kkh s VAL 57 Cb -0.12 -2.31 0.01 0.00 0.00 0.00 0.00 36.38 33.96 2kkh s VAL 57 CO 0.02 0.52 -0.18 -0.63 0.00 0.00 0.00 175.10 174.84 2kkh s ILE 58 N 0.30 1.60 -0.01 2.22 1.01 -1.11 -3.03 121.20 122.18 2kkh s ILE 58 Ca -0.10 -0.75 0.00 0.00 0.00 0.00 0.00 60.65 59.80 2kkh s ILE 58 Cb -0.16 -1.41 0.02 0.00 0.01 0.00 0.00 42.46 40.92 2kkh s ILE 58 CO 0.05 0.46 0.01 0.54 0.00 0.00 0.00 174.94 176.00 2kkh s VAL 59 N 0.51 0.01 -0.23 2.92 0.11 -1.25 -0.91 120.40 121.57 2kkh s VAL 59 Ca -0.17 0.11 -0.08 0.00 -2.93 0.00 0.00 61.98 58.91 2kkh s VAL 59 Cb -0.17 -0.09 -0.04 0.00 -1.53 0.00 0.00 36.38 34.55 2kkh s VAL 59 CO 0.06 0.07 0.09 -0.69 -3.33 0.00 0.00 175.10 171.30 2kkh s VAL 60 N 0.66 4.68 0.20 2.04 1.01 0.52 -3.48 120.40 126.03 2kkh s VAL 60 Ca -0.06 -0.05 -0.15 0.00 0.00 0.00 0.00 61.98 61.72 2kkh s VAL 60 Cb -0.08 -3.17 0.01 0.00 0.00 0.00 0.00 36.38 33.14 2kkh s VAL 60 CO -0.02 0.36 0.47 -1.38 0.00 0.00 0.00 175.10 174.53 2kkh s HIS 61 N 1.21 0.09 -0.25 5.22 -3.43 -1.19 -1.35 115.29 115.60 2kkh s HIS 61 Ca 0.05 -0.45 -0.20 0.00 -0.80 0.00 0.00 55.06 53.67 2kkh s HIS 61 Cb -0.14 0.27 -0.02 0.00 -1.43 0.00 0.00 32.58 31.25 2kkh s HIS 61 CO 0.04 -0.90 0.61 0.34 -2.00 0.00 0.00 174.74 172.82 2kkh s ASP 62 N -2.92 6.57 0.33 7.38 2.15 -1.20 -0.89 116.67 128.08 2kkh s ASP 62 Ca 0.14 0.69 0.03 0.00 0.43 0.00 0.00 52.55 53.84 2kkh s ASP 62 Cb -0.00 -2.33 0.64 0.00 -0.30 0.00 0.00 42.92 40.93 2kkh s ASP 62 CO 0.01 -0.34 1.91 -1.28 -0.17 0.00 0.00 175.17 175.30 2kkh h SER 63 N 7.84 0.80 0.09 -0.34 0.87 -1.87 0.30 113.55 121.24 2kkh h SER 63 Ca -0.28 0.01 -0.00 0.00 -1.23 0.00 0.00 61.79 60.29 2kkh h SER 63 Cb 1.13 -0.16 0.00 0.00 -0.44 0.00 0.00 62.40 62.94 2kkh h SER 63 CO 0.76 0.49 -0.04 -0.07 -0.53 0.00 0.00 176.83 177.44 2kkh h LEU 64 N 0.90 -0.10 -0.23 2.23 -0.00 -2.01 -3.12 115.31 112.98 2kkh h LEU 64 Ca 0.38 -0.07 -0.07 0.00 -0.00 0.00 0.00 57.88 58.13 2kkh h LEU 64 Cb 0.32 0.03 -0.01 0.00 -0.00 0.00 0.00 40.66 41.00 2kkh h LEU 64 CO -0.15 0.00 -0.14 -0.07 -0.00 0.00 0.00 178.44 178.08 2kkh h LEU 65 N -0.19 0.51 -7.34 1.67 3.38 -1.81 -3.45 115.31 108.09 2kkh h LEU 65 Ca -0.01 -0.43 -0.16 0.00 0.09 0.00 0.00 57.88 57.37 2kkh h LEU 65 Cb 0.16 -0.14 -0.27 0.00 0.09 0.00 0.00 40.66 40.50 2kkh h LEU 65 CO 0.02 0.83 -0.39 -0.51 0.09 0.00 0.00 178.44 178.48 2kkh s ILE 66 N -4.51 -0.02 0.44 1.22 2.07 0.10 -4.92 121.20 115.58 2kkh s ILE 66 Ca -0.13 0.08 -0.01 0.00 -1.41 0.00 0.00 60.65 59.18 2kkh s ILE 66 Cb 0.07 -0.46 -0.02 0.00 0.13 0.00 0.00 42.46 42.18 2kkh s ILE 66 CO 0.77 0.03 0.67 -0.94 -1.91 0.00 0.00 174.94 173.57 2kkh s SER 67 N 0.93 6.03 0.40 4.50 1.04 -1.22 -3.37 113.70 122.00 2kkh s SER 67 Ca -0.06 0.48 0.12 0.00 0.48 0.00 0.00 55.95 56.96 2kkh s SER 67 Cb -0.07 -1.82 0.93 0.00 0.10 0.00 0.00 66.02 65.16 2kkh s SER 67 CO -0.07 -0.59 1.94 -0.65 0.98 0.00 0.00 173.24 174.86 2kkh h PRO 68 N 0.43 0.52 -0.99 4.02 0.11 -1.94 -1.82 132.00 132.33 2kkh h PRO 68 Ca -0.47 -0.03 0.08 0.00 0.11 0.00 0.00 66.00 65.69 2kkh h PRO 68 Cb 1.23 -0.12 -0.07 0.00 0.11 0.00 0.00 31.00 32.16 2kkh h PRO 68 CO 0.60 0.34 0.64 0.74 -0.21 0.00 0.00 178.00 180.11 2kkh h PHE 69 N 0.54 1.16 -0.52 0.65 0.04 -1.99 -0.15 116.94 116.67 2kkh h PHE 69 Ca 0.33 0.03 -0.04 0.00 2.80 0.00 0.00 57.97 61.10 2kkh h PHE 69 Cb 0.58 -0.38 -0.02 0.00 2.20 0.00 0.00 35.95 38.33 2kkh h PHE 69 CO -0.00 0.57 0.18 0.37 -0.60 0.00 0.00 178.31 178.83 2kkh h GLN 70 N 1.11 0.80 -0.43 1.51 5.75 -1.72 0.87 115.11 123.00 2kkh h GLN 70 Ca 0.44 -0.16 -0.04 0.00 -0.15 0.00 0.00 58.65 58.74 2kkh h GLN 70 Cb 0.26 -0.12 -0.02 0.00 1.07 0.00 0.00 27.48 28.67 2kkh h GLN 70 CO -0.19 0.72 0.11 0.82 -2.65 0.00 0.00 178.83 177.64 2kkh h ILE 71 N 0.71 1.23 -0.65 2.39 2.04 -1.30 -1.13 117.51 120.80 2kkh h ILE 71 Ca 0.17 -0.79 -0.07 0.00 1.00 0.00 0.00 64.86 65.17 2kkh h ILE 71 Cb 0.24 0.92 -0.03 0.00 -0.74 0.00 0.00 36.82 37.22 2kkh h ILE 71 CO -0.01 0.28 0.14 0.00 0.00 0.00 0.00 178.15 178.56 2kkh h ALA 72 N 0.97 0.86 -0.71 1.87 0.00 -0.87 -2.34 119.26 119.04 2kkh h ALA 72 Ca 0.14 -0.25 -0.05 0.00 0.00 0.00 0.00 54.91 54.75 2kkh h ALA 72 Cb 0.31 -0.25 -0.03 0.00 0.00 0.00 0.00 17.79 17.82 2kkh h ALA 72 CO 0.00 0.60 0.25 -0.22 0.00 0.00 0.00 179.25 179.88 2kkh h LYS 73 N 0.98 1.07 -0.80 0.00 3.64 -0.63 -1.96 116.57 118.88 2kkh h LYS 73 Ca 0.20 -0.21 -0.05 0.00 -1.27 0.00 0.00 60.65 59.33 2kkh h LYS 73 Cb 0.40 -0.17 -0.04 0.00 -0.41 0.00 0.00 32.23 32.01 2kkh h LYS 73 CO 0.01 0.90 0.31 0.00 -2.27 0.00 0.00 179.45 178.40 2kkh h ALA 74 N 1.22 1.04 -0.61 5.00 0.00 -0.90 -2.42 119.26 122.58 2kkh h ALA 74 Ca 0.23 -0.20 -0.08 0.00 0.00 0.00 0.00 54.91 54.87 2kkh h ALA 74 Cb 0.25 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 2kkh h ALA 74 CO -0.01 0.67 0.07 -0.07 0.00 0.00 0.00 179.25 179.90 2kkh h LEU 75 N 1.16 0.98 -1.04 0.00 3.38 -1.05 -2.78 115.31 115.97 2kkh h LEU 75 Ca 0.27 -0.24 -0.01 0.00 0.09 0.00 0.00 57.88 57.99 2kkh h LEU 75 Cb 0.22 -0.26 -0.04 0.00 0.09 0.00 0.00 40.66 40.67 2kkh h LEU 75 CO -0.02 0.99 0.47 0.78 0.09 0.00 0.00 178.44 180.75 2kkh h ASN 76 N 0.95 1.02 -0.91 -0.43 2.35 -0.97 -1.97 115.58 115.61 2kkh h ASN 76 Ca 0.19 -0.08 0.14 0.00 -0.55 0.00 0.00 56.30 56.00 2kkh h ASN 76 Cb 0.45 -0.26 -0.07 0.00 0.05 0.00 0.00 38.32 38.49 2kkh h ASN 76 CO 0.02 0.80 0.59 -0.33 -1.65 0.00 0.00 177.43 176.85 2kkh h GLU 77 N 1.15 0.72 -0.42 0.81 5.08 -1.15 0.64 114.58 121.42 2kkh h GLU 77 Ca 0.29 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.61 2kkh h GLU 77 Cb -0.00 -0.16 0.00 0.00 0.50 0.00 0.00 28.75 29.08 2kkh h GLU 77 CO -0.05 0.48 0.00 0.00 -1.00 0.00 0.00 179.01 178.44 2kkh n ALA 78 N -2.41 2.56 -1.70 3.43 0.00 -0.78 -4.83 120.51 116.77 2kkh n ALA 78 Ca 0.18 -0.20 -0.18 0.00 0.00 0.00 0.00 53.44 53.24 2kkh n ALA 78 Cb 0.45 -1.00 -0.06 0.00 0.00 0.00 0.00 19.45 18.84 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 -0.11 -1.49 0.15 0.00 5.12 0.22 -4.80 116.66 115.76 2kkh n ARG 79 Ca 0.03 1.04 0.13 0.00 -1.93 0.00 0.00 57.85 57.12 2kkh n ARG 79 Cb 0.19 -5.44 0.32 0.00 -1.16 0.00 0.00 32.46 26.37 2kkh n ARG 79 CO 0.00 0.00 0.00 1.25 -1.93 0.00 0.00 177.63 176.95 2kkh h LEU 80 N 0.00 0.00 -1.90 0.55 5.85 -1.59 -3.46 115.31 114.77 2kkh h LEU 80 Ca -0.39 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.34 2kkh h LEU 80 Cb 1.22 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 42.22 2kkh h LEU 80 CO 0.54 0.00 -0.90 -0.62 -0.34 0.00 0.00 178.44 177.12 2kkh n GLU 81 N -2.58 -4.15 -3.79 1.25 -0.58 -1.25 -1.43 120.64 108.11 2kkh n GLU 81 Ca 0.05 3.04 -0.13 0.00 -0.42 0.00 0.00 57.16 59.70 2kkh n GLU 81 Cb 0.47 -3.98 -0.09 0.00 -0.57 0.00 0.00 31.44 27.26 2kkh n GLU 81 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 2kkh s ALA 82 N -0.49 -0.68 -0.04 0.62 0.00 -1.26 -2.40 121.76 117.50 2kkh s ALA 82 Ca -0.05 0.30 -0.18 0.00 0.00 0.00 0.00 51.96 52.04 2kkh s ALA 82 Cb 0.00 -0.00 0.03 0.00 0.00 0.00 0.00 23.12 23.15 2kkh s ALA 82 CO 0.14 -0.23 0.39 0.54 0.00 0.00 0.00 175.76 176.60 2kkh s ASN 83 N -1.11 -0.31 0.18 0.00 2.20 -0.96 -4.82 114.94 110.11 2kkh s ASN 83 Ca -0.12 0.32 -0.30 0.00 -0.94 0.00 0.00 52.86 51.83 2kkh s ASN 83 Cb -0.05 0.44 -0.08 0.00 -2.00 0.00 0.00 41.25 39.56 2kkh s ASN 83 CO 0.03 -0.42 1.15 -0.69 -2.94 0.00 0.00 177.10 174.23 2kkh s VAL 84 N -1.04 3.72 -0.42 3.54 1.01 -1.26 0.19 120.40 126.14 2kkh s VAL 84 Ca -0.11 1.46 -0.46 0.00 0.00 0.00 0.00 61.98 62.87 2kkh s VAL 84 Cb -0.04 -3.93 -0.20 0.00 0.00 0.00 0.00 36.38 32.22 2kkh s VAL 84 CO 0.05 0.23 1.55 0.54 0.00 0.00 0.00 175.10 177.47 2kkh n ARG 85 N 2.51 0.10 -3.98 2.72 5.12 -1.00 -4.89 116.66 117.23 2kkh n ARG 85 Ca 0.04 0.04 -0.09 0.00 -1.93 0.00 0.00 57.85 55.90 2kkh n ARG 85 Cb 0.45 -1.55 -0.11 0.00 -1.16 0.00 0.00 32.46 30.09 2kkh n ARG 85 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 2kkh s VAL 86 N 2.70 0.11 0.47 1.55 0.11 -1.26 -5.05 120.40 119.02 2kkh s VAL 86 Ca 1.03 -0.94 -0.24 0.00 -2.93 0.00 0.00 61.98 58.90 2kkh s VAL 86 Cb -1.44 -0.31 -0.07 0.00 -1.53 0.00 0.00 36.38 33.03 2kkh s VAL 86 CO 0.78 -0.52 1.33 0.54 -3.33 0.00 0.00 175.10 173.91 2kkh s ASN 87 N -1.51 5.87 0.08 3.54 2.20 -1.26 -5.00 114.94 118.86 2kkh s ASN 87 Ca -0.15 2.71 -0.26 0.00 -0.94 0.00 0.00 52.86 54.22 2kkh s ASN 87 Cb -0.09 -2.64 0.09 0.00 -2.00 0.00 0.00 41.25 36.61 2kkh s ASN 87 CO -0.01 -1.16 1.13 -0.83 -2.94 0.00 0.00 177.10 173.29 2kkh s GLY 88 N -0.82 -0.17 -0.04 0.45 0.00 -1.26 -5.17 107.32 100.31 2kkh s GLY 88 Ca 0.63 0.15 0.03 0.00 0.00 0.00 0.00 44.72 45.54 2kkh s GLY 88 CO 0.49 1.61 -0.12 1.85 0.00 0.00 0.00 173.10 176.92 2kkh s GLU 89 N -2.51 1.38 0.09 2.90 2.12 -1.26 -5.15 118.70 116.27 2kkh s GLU 89 Ca 0.18 -0.42 0.02 0.00 0.36 0.00 0.00 54.97 55.11 2kkh s GLU 89 Cb 0.00 -1.22 -0.04 0.00 0.26 0.00 0.00 34.13 33.14 2kkh s GLU 89 CO 0.01 0.13 -0.06 0.95 -0.54 0.00 0.00 175.26 175.74 2kkh s THR 90 N 0.27 0.64 -0.07 -1.70 -4.23 -1.26 -5.16 115.64 104.13 2kkh s THR 90 Ca -0.06 -1.82 -0.06 0.00 -1.18 0.00 0.00 61.69 58.57 2kkh s THR 90 Cb -0.11 -1.54 0.02 0.00 1.34 0.00 0.00 72.50 72.21 2kkh s THR 90 CO 0.02 -0.82 0.18 -0.55 -0.54 0.00 0.00 174.62 172.90 2kkh s SER 91 N -2.86 -0.18 0.03 3.99 0.15 -1.26 -5.12 113.70 108.45 2kkh s SER 91 Ca 0.09 0.36 0.00 0.00 0.70 0.00 0.00 55.95 57.10 2kkh s SER 91 Cb 0.04 0.34 0.00 0.00 -1.71 0.00 0.00 66.02 64.69 2kkh s SER 91 CO -0.04 -0.08 0.00 0.49 1.20 0.00 0.00 173.24 174.80 2kkh n PHE 92 N 3.26 -0.49 -3.61 3.44 3.72 -1.26 -4.69 117.46 117.83 2kkh n PHE 92 Ca -0.15 0.00 -0.26 0.00 -0.05 0.00 0.00 57.45 56.98 2kkh n PHE 92 Cb 0.57 0.01 -0.17 0.00 -0.94 0.00 0.00 39.48 38.95 2kkh n PHE 92 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 176.76 176.86 2kkh s LYS 93 N 0.00 0.08 0.21 -1.08 1.02 -1.26 -5.01 119.74 113.70 2kkh s LYS 93 Ca 0.00 -0.13 -0.08 0.00 0.02 0.00 0.00 55.97 55.78 2kkh s LYS 93 Cb 0.00 -1.77 0.15 0.00 -0.52 0.00 0.00 37.83 35.68 2kkh s LYS 93 CO 0.00 -0.70 1.78 -0.91 -0.92 0.00 0.00 175.35 174.59 2kkh h ASN 94 N 8.42 1.05 -4.62 2.83 2.35 -2.07 -3.43 115.58 120.11 2kkh h ASN 94 Ca -0.15 -0.16 -0.32 0.00 -0.55 0.00 0.00 56.30 55.11 2kkh h ASN 94 Cb 1.14 -0.27 -0.22 0.00 0.05 0.00 0.00 38.32 39.02 2kkh h ASN 94 CO 0.31 0.92 -0.75 -0.54 -1.65 0.00 0.00 177.43 175.72 2kkh s LYS 95 N -5.59 0.62 0.00 0.81 1.02 -1.26 -5.32 119.74 110.02 2kkh s LYS 95 Ca -0.12 -0.78 0.00 0.00 0.02 0.00 0.00 55.97 55.09 2kkh s LYS 95 Cb 0.15 -0.48 0.00 0.00 -0.52 0.00 0.00 37.83 36.99 2kkh s LYS 95 CO 0.83 0.10 0.00 1.87 -0.92 0.00 0.00 175.35 177.23