#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 0.76 -9.62 0.00 5.85 -2.10 -3.42 115.31 106.77 2kkh h LEU 3 Ca 0.00 -0.16 -0.53 0.00 0.84 0.00 0.00 57.88 58.04 2kkh h LEU 3 Cb 0.00 -0.20 0.02 0.00 0.37 0.00 0.00 40.66 40.86 2kkh h LEU 3 CO 0.00 0.71 0.63 -1.10 -0.34 0.00 0.00 178.44 178.34 2kkh s GLN 4 N -5.60 4.40 -0.14 1.25 -1.52 -1.26 -5.02 119.66 111.78 2kkh s GLN 4 Ca -0.13 1.98 -0.04 0.00 -1.95 0.00 0.00 55.36 55.22 2kkh s GLN 4 Cb 0.12 -3.24 0.05 0.00 -0.22 0.00 0.00 33.01 29.73 2kkh s GLN 4 CO 0.78 -0.25 0.07 1.21 -0.25 0.00 0.00 175.29 176.85 2kkh s ASN 5 N 0.54 2.17 0.00 5.90 3.84 -1.26 -4.81 114.94 121.32 2kkh s ASN 5 Ca 0.58 -0.48 0.00 0.00 0.21 0.00 0.00 52.86 53.16 2kkh s ASN 5 Cb -0.35 -0.31 0.00 0.00 -0.55 0.00 0.00 41.25 40.04 2kkh s ASN 5 CO 0.35 -0.31 0.00 0.29 -2.79 0.00 0.00 177.10 174.64 2kkh n LYS 6 N 5.22 -1.83 -0.12 0.43 5.02 -1.26 -4.72 118.16 120.90 2kkh n LYS 6 Ca -0.07 0.27 -0.07 0.00 -2.02 0.00 0.00 58.31 56.42 2kkh n LYS 6 Cb 0.49 -3.92 0.09 0.00 -0.02 0.00 0.00 35.03 31.67 2kkh n LYS 6 CO 0.00 0.00 0.00 1.49 -0.52 0.00 0.00 177.40 178.37 2kkh h GLU 7 N 0.00 0.84 -0.31 1.97 4.57 -1.95 -2.72 114.58 116.98 2kkh h GLU 7 Ca 0.00 -0.30 -0.07 0.00 -1.18 0.00 0.00 59.36 57.81 2kkh h GLU 7 Cb 0.55 -0.06 -0.02 0.00 -0.16 0.00 0.00 28.75 29.06 2kkh h GLU 7 CO 0.00 0.93 -0.12 1.49 -1.18 0.00 0.00 179.01 180.13 2kkh h GLU 8 N 0.75 0.52 -0.46 1.92 4.57 -1.96 -2.58 114.58 117.35 2kkh h GLU 8 Ca 0.12 -0.15 -0.06 0.00 -1.18 0.00 0.00 59.36 58.09 2kkh h GLU 8 Cb 0.65 -0.06 -0.02 0.00 -0.16 0.00 0.00 28.75 29.16 2kkh h GLU 8 CO 0.05 0.63 0.03 1.49 -1.18 0.00 0.00 179.01 180.03 2kkh h GLU 9 N 0.48 0.73 -3.04 1.92 4.81 -1.87 -3.21 114.58 114.40 2kkh h GLU 9 Ca 0.09 -0.17 -0.62 0.00 -0.13 0.00 0.00 59.36 58.53 2kkh h GLU 9 Cb 0.49 -0.10 0.03 0.00 0.63 0.00 0.00 28.75 29.80 2kkh h GLU 9 CO 0.03 0.72 3.61 1.63 -0.73 0.00 0.00 179.01 184.27 2kkh n LYS 10 N -4.25 3.46 -0.01 1.92 5.02 -0.97 -4.56 118.16 118.76 2kkh n LYS 10 Ca 0.03 -2.08 -0.01 0.00 -2.02 0.00 0.00 58.31 54.23 2kkh n LYS 10 Cb 0.27 -2.74 0.28 0.00 -0.02 0.00 0.00 35.03 32.82 2kkh n LYS 10 CO 0.00 0.00 0.00 -0.22 -0.52 0.00 0.00 177.40 176.66 2kkh h LYS 11 N 5.13 0.56 0.00 1.97 1.63 -1.75 -3.49 116.57 120.62 2kkh h LYS 11 Ca 0.81 -0.12 0.00 0.00 -0.85 0.00 0.00 60.65 60.49 2kkh h LYS 11 Cb 0.29 -0.08 0.00 0.00 -0.60 0.00 0.00 32.23 31.84 2kkh h LYS 11 CO 1.71 0.58 0.00 1.17 -3.45 0.00 0.00 179.45 179.46 2kkh n LYS 12 N -4.27 0.00 -4.23 1.90 4.81 -1.26 -4.86 118.16 110.24 2kkh n LYS 12 Ca 0.02 0.00 -0.19 0.00 -0.87 0.00 0.00 58.31 57.27 2kkh n LYS 12 Cb 0.25 0.00 -0.15 0.00 0.02 0.00 0.00 35.03 35.15 2kkh n LYS 12 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 2kkh s VAL 13 N 0.00 0.56 -0.13 3.15 0.11 -1.26 -5.15 120.40 117.68 2kkh s VAL 13 Ca 0.00 -0.23 -0.16 0.00 -2.93 0.00 0.00 61.98 58.67 2kkh s VAL 13 Cb 0.00 -0.53 0.04 0.00 -1.53 0.00 0.00 36.38 34.36 2kkh s VAL 13 CO 0.00 0.19 0.42 -1.59 -3.33 0.00 0.00 175.10 170.80 2kkh s LYS 14 N 0.32 0.55 0.00 1.54 -2.85 -1.26 -5.14 119.74 112.90 2kkh s LYS 14 Ca -0.04 0.47 0.00 0.00 -1.00 0.00 0.00 55.97 55.40 2kkh s LYS 14 Cb -0.08 0.26 0.00 0.00 -2.06 0.00 0.00 37.83 35.95 2kkh s LYS 14 CO 0.00 -0.09 0.00 0.36 0.10 0.00 0.00 175.35 175.72 2kkh n LYS 15 N 2.53 0.00 0.00 1.78 0.00 -1.26 -5.06 118.16 116.16 2kkh n LYS 15 Ca -0.15 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.16 2kkh n LYS 15 Cb 0.57 0.00 0.00 0.00 -0.00 0.00 0.00 35.03 35.60 2kkh n LYS 15 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 2kkh n LEU 16 N 0.00 0.00 -4.02 -5.58 4.77 -1.26 -4.66 117.00 106.25 2kkh n LEU 16 Ca 0.00 0.00 -0.31 0.00 -0.03 0.00 0.00 56.01 55.67 2kkh n LEU 16 Cb 0.00 0.00 -0.16 0.00 -2.33 0.00 0.00 43.42 40.93 2kkh n LEU 16 CO 0.00 -0.89 -0.47 -1.58 -1.33 0.00 0.00 177.39 173.12 2kkh s GLN 17 N 0.00 2.17 -0.62 3.23 2.00 -1.04 -4.96 119.66 120.44 2kkh s GLN 17 Ca 0.00 -0.88 -0.26 0.00 -2.00 0.00 0.00 55.36 52.22 2kkh s GLN 17 Cb 0.00 -2.47 0.04 0.00 0.80 0.00 0.00 33.01 31.38 2kkh s GLN 17 CO 0.00 -0.41 1.11 0.15 -0.50 0.00 0.00 175.29 175.64 2kkh s LYS 18 N 1.36 3.33 -0.12 1.67 1.02 -1.26 -3.91 119.74 121.83 2kkh s LYS 18 Ca -0.01 -0.15 -0.07 0.00 0.02 0.00 0.00 55.97 55.76 2kkh s LYS 18 Cb -0.16 -4.09 -0.04 0.00 -0.52 0.00 0.00 37.83 33.02 2kkh s LYS 18 CO -0.08 -1.75 0.13 0.45 -0.92 0.00 0.00 175.35 173.17 2kkh s SER 19 N 3.19 6.26 -0.15 2.83 0.15 -1.24 -5.05 113.70 119.70 2kkh s SER 19 Ca 0.35 0.42 -0.06 0.00 0.70 0.00 0.00 55.95 57.35 2kkh s SER 19 Cb -0.10 -2.02 -0.04 0.00 -1.71 0.00 0.00 66.02 62.15 2kkh s SER 19 CO 0.19 0.38 0.06 -0.31 1.20 0.00 0.00 173.24 174.77 2kkh s TYR 20 N -0.88 3.29 -0.06 3.44 2.02 -1.26 -3.82 117.35 120.08 2kkh s TYR 20 Ca 0.14 0.17 0.05 0.00 -0.37 0.00 0.00 57.07 57.06 2kkh s TYR 20 Cb -0.12 -2.00 -0.00 0.00 -0.40 0.00 0.00 41.96 39.44 2kkh s TYR 20 CO 0.03 0.32 -0.21 -0.06 -1.57 0.00 0.00 175.55 174.06 2kkh s PHE 21 N -0.12 2.14 -0.42 2.71 0.40 -1.11 -1.79 117.98 119.79 2kkh s PHE 21 Ca 0.07 -0.69 -0.13 0.00 -0.60 0.00 0.00 56.93 55.59 2kkh s PHE 21 Cb -0.12 -1.43 0.05 0.00 0.51 0.00 0.00 43.02 42.03 2kkh s PHE 21 CO 0.01 -0.24 0.29 0.34 0.70 0.00 0.00 175.22 176.33 2kkh s ASP 22 N 0.05 5.91 -0.85 1.36 -1.08 0.10 -2.89 116.67 119.27 2kkh s ASP 22 Ca -0.07 -1.21 -0.17 0.00 -0.52 0.00 0.00 52.55 50.58 2kkh s ASP 22 Cb -0.14 -2.09 0.16 0.00 -1.46 0.00 0.00 42.92 39.39 2kkh s ASP 22 CO 0.04 -0.52 0.95 -0.69 0.52 0.00 0.00 175.17 175.48 2kkh s VAL 23 N 1.57 5.02 0.20 1.11 1.01 -1.26 -2.47 120.40 125.58 2kkh s VAL 23 Ca 0.03 -1.77 -0.08 0.00 0.00 0.00 0.00 61.98 60.16 2kkh s VAL 23 Cb -0.22 -4.64 0.09 0.00 0.00 0.00 0.00 36.38 31.61 2kkh s VAL 23 CO 0.06 -1.30 1.68 -0.07 0.00 0.00 0.00 175.10 175.47 2kkh h LEU 24 N 9.51 1.05 -3.73 3.92 3.38 -1.82 -3.06 115.31 124.56 2kkh h LEU 24 Ca 0.07 -0.27 -0.06 0.00 0.09 0.00 0.00 57.88 57.71 2kkh h LEU 24 Cb 1.04 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 41.49 2kkh h LEU 24 CO 0.99 1.06 -0.06 0.61 0.09 0.00 0.00 178.44 181.13 2kkh n GLY 25 N -0.53 2.17 3.72 0.83 0.00 -1.16 -4.84 105.19 105.37 2kkh n GLY 25 Ca 0.04 -0.39 -0.39 0.00 0.00 0.00 0.00 46.02 45.28 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 1.00 5.13 -0.08 -0.61 1.10 -1.16 -4.72 121.20 121.86 2kkh s ILE 26 Ca 0.22 1.15 0.03 0.00 -0.51 0.00 0.00 60.65 61.53 2kkh s ILE 26 Cb 0.10 -3.91 0.01 0.00 0.15 0.00 0.00 42.46 38.82 2kkh s ILE 26 CO 0.00 0.29 -0.16 0.00 -2.11 0.00 0.00 174.94 172.96 2kkh n THR 29 N -0.03 0.00 0.35 0.00 5.66 -1.26 -4.42 114.28 114.58 2kkh n THR 29 Ca 0.00 -0.31 0.13 0.00 -3.05 0.00 0.00 64.05 60.81 2kkh n THR 29 Cb 0.00 1.07 0.55 0.00 -1.55 0.00 0.00 70.33 70.40 2kkh n THR 29 CO 0.00 0.00 0.00 0.28 -3.05 0.00 0.00 175.07 172.30 2kkh h SER 30 N 0.67 0.00 0.39 1.09 0.02 -2.05 -1.63 113.55 112.03 2kkh h SER 30 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 2kkh h SER 30 Cb 0.33 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.87 2kkh h SER 30 CO 0.00 0.00 -0.11 -0.62 -1.14 0.00 0.00 176.83 174.96 2kkh n GLU 31 N -2.38 0.64 0.21 3.45 4.71 -1.26 -4.06 120.64 121.96 2kkh n GLU 31 Ca 0.01 -0.21 -0.16 0.00 -0.01 0.00 0.00 57.16 56.80 2kkh n GLU 31 Cb 0.21 -1.50 -0.08 0.00 -1.01 0.00 0.00 31.44 29.07 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 0.50 0.23 -0.91 2.62 2.07 -1.59 -1.35 116.25 117.81 2kkh h VAL 32 Ca 0.00 0.00 0.15 0.00 0.82 0.00 0.00 66.70 67.67 2kkh h VAL 32 Cb 0.36 0.23 -0.07 0.00 -1.52 0.00 0.00 31.29 30.28 2kkh h VAL 32 CO 0.00 0.00 0.58 1.55 0.02 0.00 0.00 177.57 179.72 2kkh h PRO 33 N -0.75 0.70 -0.44 1.57 0.13 -1.80 -1.05 132.00 130.36 2kkh h PRO 33 Ca -0.02 -0.04 -0.05 0.00 -0.87 0.00 0.00 66.00 65.02 2kkh h PRO 33 Cb 0.69 -0.16 -0.02 0.00 0.13 0.00 0.00 31.00 31.64 2kkh h PRO 33 CO -0.09 0.46 0.07 0.82 -0.23 0.00 0.00 178.00 179.03 2kkh h ILE 34 N 0.72 1.24 -0.45 -3.56 5.03 -1.67 -1.10 117.51 117.72 2kkh h ILE 34 Ca 0.46 -0.89 -0.02 0.00 -0.12 0.00 0.00 64.86 64.30 2kkh h ILE 34 Cb 0.72 0.97 -0.02 0.00 -3.03 0.00 0.00 36.82 35.46 2kkh h ILE 34 CO -0.22 0.31 0.21 0.40 -0.68 0.00 0.00 178.15 178.17 2kkh h ILE 35 N 0.59 1.19 -0.16 -0.67 2.04 -0.10 -2.40 117.51 118.01 2kkh h ILE 35 Ca 0.13 -0.55 -0.06 0.00 1.00 0.00 0.00 64.86 65.38 2kkh h ILE 35 Cb 0.37 0.72 -0.01 0.00 -0.74 0.00 0.00 36.82 37.16 2kkh h ILE 35 CO 0.01 0.21 -0.16 -0.33 0.00 0.00 0.00 178.15 177.87 2kkh h GLU 36 N 0.59 0.27 -0.72 2.37 5.08 -1.18 -2.56 114.58 118.42 2kkh h GLU 36 Ca 0.15 -0.07 -0.05 0.00 -1.00 0.00 0.00 59.36 58.39 2kkh h GLU 36 Cb 0.14 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.33 2kkh h GLU 36 CO -0.02 0.44 0.25 -0.91 -1.00 0.00 0.00 179.01 177.77 2kkh h ASN 37 N 0.25 1.01 -0.46 1.42 2.35 -0.72 -1.83 115.58 117.61 2kkh h ASN 37 Ca 0.05 -0.17 -0.03 0.00 -0.55 0.00 0.00 56.30 55.60 2kkh h ASN 37 Cb 0.45 -0.26 -0.02 0.00 0.05 0.00 0.00 38.32 38.53 2kkh h ASN 37 CO 0.03 0.93 0.18 0.40 -1.65 0.00 0.00 177.43 177.32 2kkh h ILE 38 N 1.06 1.21 -0.61 2.81 2.04 -1.05 -2.60 117.51 120.36 2kkh h ILE 38 Ca 0.24 -0.64 -0.05 0.00 1.00 0.00 0.00 64.86 65.41 2kkh h ILE 38 Cb 0.26 0.77 -0.03 0.00 -0.74 0.00 0.00 36.82 37.08 2kkh h ILE 38 CO -0.01 0.24 0.18 -0.07 0.00 0.00 0.00 178.15 178.49 2kkh h LEU 39 N 0.60 0.85 -0.92 1.44 4.07 -1.38 -2.44 115.31 117.53 2kkh h LEU 39 Ca 0.15 -0.14 0.05 0.00 0.08 0.00 0.00 57.88 58.01 2kkh h LEU 39 Cb 0.19 -0.22 -0.06 0.00 1.08 0.00 0.00 40.66 41.65 2kkh h LEU 39 CO -0.01 0.81 0.59 0.11 -1.08 0.00 0.00 178.44 178.86 2kkh h LYS 40 N 0.89 1.09 -0.77 1.13 1.79 -0.98 -1.55 116.57 118.17 2kkh h LYS 40 Ca 0.20 -0.07 -0.02 0.00 -2.18 0.00 0.00 60.65 58.58 2kkh h LYS 40 Cb 0.27 -0.25 -0.04 0.00 -1.58 0.00 0.00 32.23 30.63 2kkh h LYS 40 CO -0.01 0.72 0.39 1.03 -1.08 0.00 0.00 179.45 180.50 2kkh h SER 41 N 1.12 0.99 -4.01 0.86 0.87 -1.09 -3.43 113.55 108.86 2kkh h SER 41 Ca 0.38 -0.12 -0.52 0.00 -1.23 0.00 0.00 61.79 60.30 2kkh h SER 41 Cb 0.07 -0.25 0.08 0.00 -0.44 0.00 0.00 62.40 61.86 2kkh h SER 41 CO -0.14 0.83 0.52 -0.76 -0.53 0.00 0.00 176.83 176.74 2kkh s LEU 42 N -9.87 3.99 0.04 2.23 1.43 -0.58 -5.03 118.68 110.89 2kkh s LEU 42 Ca -0.13 2.42 0.01 0.00 -1.03 0.00 0.00 54.13 55.40 2kkh s LEU 42 Cb 0.15 -4.23 -0.04 0.00 0.03 0.00 0.00 46.19 42.11 2kkh s LEU 42 CO 0.81 -1.04 0.11 1.51 0.23 0.00 0.00 176.35 177.97 2kkh s ASP 43 N -1.24 5.78 0.00 2.29 -4.77 -1.26 -4.42 116.67 113.05 2kkh s ASP 43 Ca 0.65 0.12 0.00 0.00 -3.30 0.00 0.00 52.55 50.01 2kkh s ASP 43 Cb -0.31 -1.65 0.00 0.00 -1.09 0.00 0.00 42.92 39.86 2kkh s ASP 43 CO 0.38 0.21 0.00 0.61 0.70 0.00 0.00 175.17 177.07 2kkh n GLY 44 N 0.73 3.14 3.73 2.12 0.00 -1.26 -4.46 105.19 109.18 2kkh n GLY 44 Ca -0.10 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.51 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 -2.85 2.88 -0.22 1.61 -7.23 -1.26 -3.51 120.40 109.82 2kkh s VAL 45 Ca 0.00 0.67 -0.16 0.00 -1.81 0.00 0.00 61.98 60.68 2kkh s VAL 45 Cb 0.00 -3.43 -0.09 0.00 0.56 0.00 0.00 36.38 33.42 2kkh s VAL 45 CO 0.00 0.08 -0.31 0.29 -0.31 0.00 0.00 175.10 174.84 2kkh n LYS 46 N 3.26 0.55 -3.69 4.82 4.76 0.04 -4.99 118.16 122.90 2kkh n LYS 46 Ca 0.10 0.27 -0.11 0.00 -2.87 0.00 0.00 58.31 55.70 2kkh n LYS 46 Cb 0.41 -1.49 -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 -2.68 0.97 0.18 1.97 -1.05 -1.21 -5.02 118.70 111.86 2kkh s GLU 47 Ca -0.32 -0.68 -0.20 0.00 -0.15 0.00 0.00 54.97 53.63 2kkh s GLU 47 Cb 0.08 0.42 0.05 0.00 -0.44 0.00 0.00 34.13 34.24 2kkh s GLU 47 CO 0.45 -0.35 0.56 1.52 0.95 0.00 0.00 175.26 178.38 2kkh s TYR 48 N -3.46 -0.31 -0.09 4.83 -0.85 -1.26 -0.23 117.35 115.98 2kkh s TYR 48 Ca 0.01 0.02 -0.05 0.00 -0.52 0.00 0.00 57.07 56.53 2kkh s TYR 48 Cb 0.02 0.48 0.04 0.00 0.38 0.00 0.00 41.96 42.88 2kkh s TYR 48 CO -0.09 -0.90 0.20 0.45 -1.52 0.00 0.00 175.55 173.69 2kkh s SER 49 N -2.82 -0.20 -0.35 -0.18 0.15 0.01 -5.00 113.70 105.32 2kkh s SER 49 Ca 0.05 0.43 -0.13 0.00 0.70 0.00 0.00 55.95 57.00 2kkh s SER 49 Cb -0.01 0.34 -0.01 0.00 -1.71 0.00 0.00 66.02 64.63 2kkh s SER 49 CO -0.07 -0.14 0.23 -0.69 1.20 0.00 0.00 173.24 173.78 2kkh s VAL 50 N 0.96 5.15 -0.47 4.45 1.01 -1.26 -2.62 120.40 127.62 2kkh s VAL 50 Ca -0.07 -0.33 -0.04 0.00 0.00 0.00 0.00 61.98 61.53 2kkh s VAL 50 Cb -0.09 -3.68 0.12 0.00 0.00 0.00 0.00 36.38 32.74 2kkh s VAL 50 CO -0.06 -0.05 0.29 -0.63 0.00 0.00 0.00 175.10 174.66 2kkh s ILE 51 N 1.69 3.63 0.11 2.22 1.01 -0.99 -4.93 121.20 123.93 2kkh s ILE 51 Ca 0.06 -2.19 -0.11 0.00 0.00 0.00 0.00 60.65 58.41 2kkh s ILE 51 Cb -0.18 -3.43 -0.17 0.00 0.01 0.00 0.00 42.46 38.69 2kkh s ILE 51 CO 0.10 -0.76 1.30 0.58 0.00 0.00 0.00 174.94 176.16 2kkh h VAL 52 N 6.06 1.30 -0.35 2.92 2.07 -1.95 -0.27 116.25 126.04 2kkh h VAL 52 Ca -0.12 -2.09 0.10 0.00 0.82 0.00 0.00 66.70 65.41 2kkh h VAL 52 Cb 1.03 2.12 -0.01 0.00 -1.52 0.00 0.00 31.29 32.91 2kkh h VAL 52 CO 0.74 0.65 0.25 -0.65 0.02 0.00 0.00 177.57 178.58 2kkh h PRO 53 N 0.45 0.00 -0.04 1.57 0.11 -1.95 -1.37 132.00 130.77 2kkh h PRO 53 Ca -0.07 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.04 2kkh h PRO 53 Cb 1.47 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.58 2kkh h PRO 53 CO 0.17 0.00 0.00 0.45 -0.21 0.00 0.00 178.00 178.41 2kkh n SER 54 N -4.42 1.86 -3.21 -2.05 2.88 -1.22 -4.98 113.62 102.49 2kkh n SER 54 Ca 0.05 -1.44 -0.21 0.00 -1.33 0.00 0.00 58.87 55.94 2kkh n SER 54 Cb 0.43 -0.02 -0.00 0.00 -0.75 0.00 0.00 64.21 63.87 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 0.50 -3.36 -5.18 -1.46 1.74 -0.22 -4.94 116.66 103.75 2kkh n ARG 55 Ca 0.06 0.52 -0.30 0.00 -0.77 0.00 0.00 57.85 57.35 2kkh n ARG 55 Cb 0.25 -5.22 -0.16 0.00 -1.02 0.00 0.00 32.46 26.30 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 -2.90 1.93 -0.11 0.55 2.01 -0.58 -4.50 115.64 112.05 2kkh s THR 56 Ca 0.34 -0.99 0.02 0.00 0.31 0.00 0.00 61.69 61.36 2kkh s THR 56 Cb -0.18 -1.64 -0.01 0.00 0.01 0.00 0.00 72.50 70.68 2kkh s THR 56 CO 0.41 0.54 -0.16 -0.69 -0.69 0.00 0.00 174.62 174.03 2kkh s VAL 57 N -0.06 2.81 -0.07 3.82 1.01 -1.14 -2.35 120.40 124.41 2kkh s VAL 57 Ca -0.05 -0.76 0.03 0.00 0.00 0.00 0.00 61.98 61.19 2kkh s VAL 57 Cb -0.14 -2.14 0.01 0.00 0.00 0.00 0.00 36.38 34.11 2kkh s VAL 57 CO 0.04 0.54 -0.17 -0.51 0.00 0.00 0.00 175.10 175.00 2kkh s ILE 58 N 0.16 1.50 -0.07 2.22 2.07 -1.08 -2.77 121.20 123.23 2kkh s ILE 58 Ca -0.09 -0.70 -0.03 0.00 -1.41 0.00 0.00 60.65 58.42 2kkh s ILE 58 Cb -0.15 -1.32 0.04 0.00 0.13 0.00 0.00 42.46 41.15 2kkh s ILE 58 CO 0.05 0.43 0.16 0.54 -1.91 0.00 0.00 174.94 174.22 2kkh s VAL 59 N 0.45 -0.04 -0.22 4.00 0.11 -1.25 -0.81 120.40 122.65 2kkh s VAL 59 Ca -0.14 0.15 -0.08 0.00 -2.93 0.00 0.00 61.98 58.97 2kkh s VAL 59 Cb -0.16 -0.25 -0.04 0.00 -1.53 0.00 0.00 36.38 34.40 2kkh s VAL 59 CO 0.05 0.06 0.09 -0.69 -3.33 0.00 0.00 175.10 171.28 2kkh s VAL 60 N 1.01 4.80 0.09 2.04 1.01 0.68 -3.62 120.40 126.42 2kkh s VAL 60 Ca -0.08 -0.02 -0.17 0.00 0.00 0.00 0.00 61.98 61.71 2kkh s VAL 60 Cb -0.10 -3.20 0.04 0.00 0.00 0.00 0.00 36.38 33.11 2kkh s VAL 60 CO -0.05 0.39 0.41 -1.38 0.00 0.00 0.00 175.10 174.47 2kkh s HIS 61 N 0.91 -0.24 -0.31 5.22 -3.43 -1.25 -0.78 115.29 115.41 2kkh s HIS 61 Ca 0.05 0.04 -0.27 0.00 -0.80 0.00 0.00 55.06 54.08 2kkh s HIS 61 Cb -0.14 0.25 0.01 0.00 -1.43 0.00 0.00 32.58 31.28 2kkh s HIS 61 CO 0.03 -0.65 0.96 0.34 -2.00 0.00 0.00 174.74 173.41 2kkh s ASP 62 N -2.47 6.84 0.37 7.38 -1.08 -1.23 -2.50 116.67 123.98 2kkh s ASP 62 Ca -0.00 0.92 0.12 0.00 -0.52 0.00 0.00 52.55 53.07 2kkh s ASP 62 Cb 0.01 -2.49 0.92 0.00 -1.46 0.00 0.00 42.92 39.90 2kkh s ASP 62 CO -0.08 -0.75 1.84 0.28 0.52 0.00 0.00 175.17 176.98 2kkh h SER 63 N 8.04 0.57 0.15 -0.34 0.02 -1.87 0.25 113.55 120.38 2kkh h SER 63 Ca -0.22 0.05 -0.01 0.00 -0.84 0.00 0.00 61.79 60.78 2kkh h SER 63 Cb 1.07 -0.05 0.00 0.00 0.14 0.00 0.00 62.40 63.56 2kkh h SER 63 CO 0.97 0.25 -0.07 0.25 -1.14 0.00 0.00 176.83 177.08 2kkh h LEU 64 N 0.58 -0.17 -0.33 5.07 5.85 -2.01 -3.17 115.31 121.13 2kkh h LEU 64 Ca 0.49 -0.12 -0.04 0.00 0.84 0.00 0.00 57.88 59.04 2kkh h LEU 64 Cb 0.96 0.04 -0.01 0.00 0.37 0.00 0.00 40.66 42.02 2kkh h LEU 64 CO -0.23 0.02 0.03 -0.07 -0.34 0.00 0.00 178.44 177.86 2kkh h LEU 65 N -0.35 0.54 -7.44 2.25 3.38 -1.63 -3.44 115.31 108.62 2kkh h LEU 65 Ca -0.02 -0.28 -0.17 0.00 0.09 0.00 0.00 57.88 57.51 2kkh h LEU 65 Cb 0.28 -0.14 -0.26 0.00 0.09 0.00 0.00 40.66 40.62 2kkh h LEU 65 CO 0.03 0.68 -0.42 -0.51 0.09 0.00 0.00 178.44 178.31 2kkh s ILE 66 N -5.11 -0.01 0.44 1.22 2.07 0.78 -4.91 121.20 115.68 2kkh s ILE 66 Ca -0.13 0.03 -0.03 0.00 -1.41 0.00 0.00 60.65 59.11 2kkh s ILE 66 Cb 0.09 -0.38 -0.03 0.00 0.13 0.00 0.00 42.46 42.27 2kkh s ILE 66 CO 0.76 0.01 0.70 -0.44 -1.91 0.00 0.00 174.94 174.06 2kkh s SER 67 N 0.35 6.20 0.45 4.50 0.01 -1.24 -3.49 113.70 120.48 2kkh s SER 67 Ca -0.02 0.69 0.16 0.00 1.31 0.00 0.00 55.95 58.10 2kkh s SER 67 Cb -0.03 -2.08 1.04 0.00 0.21 0.00 0.00 66.02 65.15 2kkh s SER 67 CO -0.01 -0.52 1.98 1.55 0.41 0.00 0.00 173.24 176.65 2kkh h PRO 68 N 0.40 0.00 -0.71 12.44 0.13 -1.95 -2.84 132.00 139.47 2kkh h PRO 68 Ca -0.48 0.00 0.02 0.00 -0.87 0.00 0.00 66.00 64.68 2kkh h PRO 68 Cb 1.22 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.31 2kkh h PRO 68 CO 0.61 0.20 0.45 0.35 -0.23 0.00 0.00 178.00 179.38 2kkh h PHE 69 N 0.00 0.85 -0.59 1.56 3.57 -1.99 -0.44 116.94 119.90 2kkh h PHE 69 Ca -0.00 0.02 -0.04 0.00 3.53 0.00 0.00 57.97 61.48 2kkh h PHE 69 Cb 0.37 -0.28 -0.03 0.00 2.79 0.00 0.00 35.95 38.80 2kkh h PHE 69 CO 0.00 0.50 0.21 0.37 -2.23 0.00 0.00 178.31 177.16 2kkh h GLN 70 N 0.90 0.89 -0.43 1.11 4.15 -1.91 0.14 115.11 119.96 2kkh h GLN 70 Ca 0.28 -0.18 -0.03 0.00 0.77 0.00 0.00 58.65 59.50 2kkh h GLN 70 Cb -0.02 -0.14 -0.02 0.00 0.21 0.00 0.00 27.48 27.51 2kkh h GLN 70 CO -0.09 0.78 0.17 0.82 -1.93 0.00 0.00 178.83 178.58 2kkh h ILE 71 N 0.82 1.20 -0.59 2.39 2.04 -1.44 -0.11 117.51 121.83 2kkh h ILE 71 Ca 0.19 -0.63 -0.10 0.00 1.00 0.00 0.00 64.86 65.32 2kkh h ILE 71 Cb 0.24 0.81 -0.02 0.00 -0.74 0.00 0.00 36.82 37.11 2kkh h ILE 71 CO -0.01 0.23 -0.03 0.00 0.00 0.00 0.00 178.15 178.34 2kkh h ALA 72 N 1.02 0.79 -0.69 1.87 0.00 -0.88 -2.79 119.26 118.57 2kkh h ALA 72 Ca 0.14 -0.32 -0.05 0.00 0.00 0.00 0.00 54.91 54.69 2kkh h ALA 72 Cb 0.20 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.74 2kkh h ALA 72 CO -0.01 0.65 0.25 -0.22 0.00 0.00 0.00 179.25 179.93 2kkh h LYS 73 N 0.95 1.05 -0.86 0.00 3.64 -0.49 -2.25 116.57 118.61 2kkh h LYS 73 Ca 0.16 -0.21 0.05 0.00 -1.27 0.00 0.00 60.65 59.38 2kkh h LYS 73 Cb 0.59 -0.16 -0.06 0.00 -0.41 0.00 0.00 32.23 32.19 2kkh h LYS 73 CO 0.04 0.89 0.55 0.00 -2.27 0.00 0.00 179.45 178.65 2kkh h ALA 74 N 1.12 1.16 -0.55 5.00 0.00 -0.83 0.10 119.26 125.26 2kkh h ALA 74 Ca 0.23 -0.02 -0.05 0.00 0.00 0.00 0.00 54.91 55.07 2kkh h ALA 74 Cb 0.24 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.74 2kkh h ALA 74 CO -0.01 0.35 0.15 -0.07 0.00 0.00 0.00 179.25 179.66 2kkh h LEU 75 N 1.04 0.82 -0.80 0.00 3.38 -1.22 -2.84 115.31 115.69 2kkh h LEU 75 Ca 0.36 -0.22 -0.07 0.00 0.09 0.00 0.00 57.88 58.04 2kkh h LEU 75 Cb 0.08 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 40.59 2kkh h LEU 75 CO -0.14 0.82 0.16 0.78 0.09 0.00 0.00 178.44 180.15 2kkh h ASN 76 N 0.77 1.00 -0.91 -0.43 2.35 -0.78 -2.49 115.58 115.09 2kkh h ASN 76 Ca 0.17 -0.21 0.21 0.00 -0.55 0.00 0.00 56.30 55.93 2kkh h ASN 76 Cb 0.31 -0.26 -0.07 0.00 0.05 0.00 0.00 38.32 38.35 2kkh h ASN 76 CO -0.00 0.96 0.61 -0.33 -1.65 0.00 0.00 177.43 177.02 2kkh h GLU 77 N 1.00 0.35 -1.66 0.81 4.39 -0.75 0.05 114.58 118.78 2kkh h GLU 77 Ca 0.21 -0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.89 2kkh h GLU 77 Cb 0.36 -0.08 0.00 0.00 -0.10 0.00 0.00 28.75 28.93 2kkh h GLU 77 CO 0.00 0.23 0.00 0.00 -1.16 0.00 0.00 179.01 178.08 2kkh n ALA 78 N -2.53 2.74 -1.62 3.43 0.00 -0.94 -4.65 120.51 116.94 2kkh n ALA 78 Ca 0.20 0.00 -0.16 0.00 0.00 0.00 0.00 53.44 53.47 2kkh n ALA 78 Cb 0.74 -1.15 -0.06 0.00 0.00 0.00 0.00 19.45 18.98 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 1.16 -1.45 -2.31 0.00 1.74 -0.06 -4.93 116.66 110.80 2kkh n ARG 79 Ca 0.00 0.94 -0.11 0.00 -0.77 0.00 0.00 57.85 57.92 2kkh n ARG 79 Cb 0.35 -5.30 0.01 0.00 -1.02 0.00 0.00 32.46 26.50 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 -2.21 0.00 -3.68 0.55 4.32 -0.82 -5.06 117.00 110.09 2kkh n LEU 80 Ca -0.17 -1.22 -0.22 0.00 -0.02 0.00 0.00 56.01 54.37 2kkh n LEU 80 Cb 0.56 -0.08 -0.18 0.00 -1.62 0.00 0.00 43.42 42.11 2kkh n LEU 80 CO 0.25 -0.47 -0.35 -0.70 -1.22 0.00 0.00 177.39 174.90 2kkh s GLU 81 N -3.06 0.15 0.04 3.23 2.12 -1.26 -4.32 118.70 115.59 2kkh s GLU 81 Ca 0.18 0.17 -0.01 0.00 0.36 0.00 0.00 54.97 55.67 2kkh s GLU 81 Cb -0.01 -1.00 -0.03 0.00 0.26 0.00 0.00 34.13 33.34 2kkh s GLU 81 CO 0.12 -0.42 -0.03 0.00 -0.54 0.00 0.00 175.26 174.39 2kkh s ALA 82 N 2.10 0.41 0.13 6.30 0.00 -1.26 -2.27 121.76 127.17 2kkh s ALA 82 Ca 0.04 -1.05 -0.16 0.00 0.00 0.00 0.00 51.96 50.79 2kkh s ALA 82 Cb -0.13 0.24 0.03 0.00 0.00 0.00 0.00 23.12 23.26 2kkh s ALA 82 CO -0.05 -0.31 0.40 0.54 0.00 0.00 0.00 175.76 176.33 2kkh s ASN 83 N -2.54 -0.22 -0.44 0.00 2.20 -1.03 -4.90 114.94 108.01 2kkh s ASN 83 Ca 0.01 -0.34 -0.24 0.00 -0.94 0.00 0.00 52.86 51.35 2kkh s ASN 83 Cb 0.03 0.47 0.02 0.00 -2.00 0.00 0.00 41.25 39.78 2kkh s ASN 83 CO -0.08 -0.86 0.82 -0.69 -2.94 0.00 0.00 177.10 173.35 2kkh s VAL 84 N -3.81 4.62 0.52 3.54 1.01 -1.26 0.01 120.40 125.03 2kkh s VAL 84 Ca 0.03 0.55 0.00 0.00 0.00 0.00 0.00 61.98 62.56 2kkh s VAL 84 Cb 0.02 -4.33 0.00 0.00 0.00 0.00 0.00 36.38 32.06 2kkh s VAL 84 CO -0.11 -0.71 0.00 -1.14 0.00 0.00 0.00 175.10 173.13 2kkh n ARG 85 N 6.78 -3.13 -4.97 2.72 0.63 -0.74 -4.93 116.66 113.03 2kkh n ARG 85 Ca 0.03 2.50 -0.29 0.00 -0.92 0.00 0.00 57.85 59.18 2kkh n ARG 85 Cb 0.48 -3.46 -0.17 0.00 0.45 0.00 0.00 32.46 29.77 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 -4.78 1.69 -0.11 5.15 1.01 -1.26 -4.88 120.40 117.22 2kkh s VAL 86 Ca 0.00 -0.81 -0.29 0.00 0.00 0.00 0.00 61.98 60.87 2kkh s VAL 86 Cb 0.00 -1.48 -0.05 0.00 0.00 0.00 0.00 36.38 34.86 2kkh s VAL 86 CO 0.00 0.48 1.69 0.21 0.00 0.00 0.00 175.10 177.48 2kkh s ASN 87 N 0.39 6.51 0.00 3.32 3.84 -1.26 -4.90 114.94 122.83 2kkh s ASN 87 Ca -0.15 2.05 0.00 0.00 0.21 0.00 0.00 52.86 54.97 2kkh s ASN 87 Cb -0.16 -2.53 0.00 0.00 -0.55 0.00 0.00 41.25 38.00 2kkh s ASN 87 CO 0.06 -1.09 0.00 0.61 -2.79 0.00 0.00 177.10 173.90 2kkh n GLY 88 N 4.39 1.19 0.00 1.21 0.00 -1.26 -5.18 105.19 105.54 2kkh n GLY 88 Ca 0.18 0.53 0.00 0.00 0.00 0.00 0.00 46.02 46.73 2kkh n GLY 88 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2kkh n GLU 89 N 0.00 -0.00 -1.72 1.61 1.02 -1.26 -5.06 120.64 115.23 2kkh n GLU 89 Ca 0.00 0.00 -0.29 0.00 -0.02 0.00 0.00 57.16 56.85 2kkh n GLU 89 Cb 0.00 0.00 0.10 0.00 -0.02 0.00 0.00 31.44 31.52 2kkh n GLU 89 CO 0.00 0.00 0.00 -0.08 1.18 0.00 0.00 177.13 178.23 2kkh s THR 90 N -0.91 2.29 0.00 2.62 -1.32 -1.26 -5.08 115.64 111.99 2kkh s THR 90 Ca 0.00 0.10 0.00 0.00 -1.21 0.00 0.00 61.69 60.58 2kkh s THR 90 Cb 0.00 -2.97 0.00 0.00 -1.51 0.00 0.00 72.50 68.02 2kkh s THR 90 CO 0.00 -0.12 0.00 -1.54 -2.21 0.00 0.00 174.62 170.75 2kkh n SER 91 N -3.47 0.03 -2.59 8.08 3.41 -1.26 -5.10 113.62 112.72 2kkh n SER 91 Ca 0.07 0.00 -0.03 0.00 -0.26 0.00 0.00 58.87 58.65 2kkh n SER 91 Cb 0.59 0.00 -0.02 0.00 -0.26 0.00 0.00 64.21 64.52 2kkh n SER 91 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 2kkh n PHE 92 N 0.00 -3.35 -2.65 7.33 3.72 -1.26 -4.90 117.46 116.35 2kkh n PHE 92 Ca 0.00 1.96 -0.40 0.00 -0.05 0.00 0.00 57.45 58.96 2kkh n PHE 92 Cb 0.00 -3.10 -0.05 0.00 -0.94 0.00 0.00 39.48 35.38 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 -0.47 4.75 0.20 -1.08 1.02 -1.26 -4.95 119.74 117.95 2kkh s LYS 93 Ca -0.15 1.59 -0.09 0.00 0.02 0.00 0.00 55.97 57.34 2kkh s LYS 93 Cb 0.01 -3.27 0.13 0.00 -0.52 0.00 0.00 37.83 34.17 2kkh s LYS 93 CO 0.40 0.35 1.75 -0.97 -0.92 0.00 0.00 175.35 175.96 2kkh h ASN 94 N 4.41 1.02 -5.60 2.83 -1.24 -2.07 -3.47 115.58 111.47 2kkh h ASN 94 Ca -0.45 -0.19 -0.22 0.00 0.71 0.00 0.00 56.30 56.15 2kkh h ASN 94 Cb 1.21 -0.27 0.12 0.00 0.73 0.00 0.00 38.32 40.11 2kkh h ASN 94 CO 0.69 0.93 -0.65 1.17 -1.29 0.00 0.00 177.43 178.28 2kkh n LYS 95 N -4.32 -1.81 -0.26 6.67 4.81 -1.26 -5.35 118.16 116.64 2kkh n LYS 95 Ca 0.06 0.97 0.00 0.00 -0.87 0.00 0.00 58.31 58.47 2kkh n LYS 95 Cb 0.20 -5.43 0.00 0.00 0.02 0.00 0.00 35.03 29.82 2kkh n LYS 95 CO 0.00 0.00 0.00 1.87 1.17 0.00 0.00 177.40 180.44