#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kkh n LEU 3 N 0.00 -0.83 -0.12 0.00 4.77 -1.26 -4.36 117.00 115.20 2kkh n LEU 3 Ca 0.00 1.90 -0.07 0.00 -0.03 0.00 0.00 56.01 57.81 2kkh n LEU 3 Cb 0.00 -4.34 0.11 0.00 -2.33 0.00 0.00 43.42 36.86 2kkh n LEU 3 CO 0.00 -2.72 0.80 0.06 -1.33 0.00 0.00 177.39 174.19 2kkh h GLN 4 N -1.38 0.84 -5.60 3.23 -0.00 -2.11 -3.47 115.11 106.62 2kkh h GLN 4 Ca -0.09 -0.28 -0.29 0.00 -0.00 0.00 0.00 58.65 57.99 2kkh h GLN 4 Cb 1.35 -0.07 0.18 0.00 -0.00 0.00 0.00 27.48 28.93 2kkh h GLN 4 CO 0.05 0.90 -0.84 -1.71 -0.00 0.00 0.00 178.83 177.23 2kkh n ASN 5 N -4.16 -5.05 0.00 0.06 2.85 -1.26 -4.80 115.26 102.90 2kkh n ASN 5 Ca 0.02 -0.72 0.00 0.00 -0.11 0.00 0.00 54.58 53.77 2kkh n ASN 5 Cb 0.36 -4.99 0.00 0.00 1.24 0.00 0.00 39.78 36.39 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 -3.59 0.00 0.28 1.20 5.02 -1.26 -1.37 118.16 118.43 2kkh n LYS 6 Ca -0.14 0.38 0.18 0.00 -2.02 0.00 0.00 58.31 56.71 2kkh n LYS 6 Cb 0.63 -1.61 0.95 0.00 -0.02 0.00 0.00 35.03 34.98 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 0.00 0.14 1.97 4.57 -2.01 -1.79 114.58 117.47 2kkh h GLU 7 Ca 0.00 0.00 -0.00 0.00 -1.18 0.00 0.00 59.36 58.18 2kkh h GLU 7 Cb 0.22 0.00 -0.00 0.00 -0.16 0.00 0.00 28.75 28.81 2kkh h GLU 7 CO 0.00 0.00 -0.08 1.49 -1.18 0.00 0.00 179.01 179.24 2kkh h GLU 8 N 0.00 -0.21 0.08 1.92 4.81 -1.57 -3.21 114.58 116.40 2kkh h GLU 8 Ca 0.04 0.01 -0.00 0.00 -0.13 0.00 0.00 59.36 59.28 2kkh h GLU 8 Cb 0.34 0.05 0.00 0.00 0.63 0.00 0.00 28.75 29.77 2kkh h GLU 8 CO -0.00 -0.14 -0.04 0.93 -0.73 0.00 0.00 179.01 179.03 2kkh h GLU 9 N -0.22 -0.10 -6.55 1.92 4.39 -1.60 -3.47 114.58 108.95 2kkh h GLU 9 Ca -0.01 0.01 -0.51 0.00 0.34 0.00 0.00 59.36 59.19 2kkh h GLU 9 Cb 0.18 0.02 0.01 0.00 -0.10 0.00 0.00 28.75 28.86 2kkh h GLU 9 CO 0.02 0.41 -0.95 1.17 -1.16 0.00 0.00 179.01 178.49 2kkh n LYS 10 N -4.87 -1.36 -0.19 2.33 4.81 -0.89 -4.86 118.16 113.14 2kkh n LYS 10 Ca -0.08 0.31 -0.08 0.00 -0.87 0.00 0.00 58.31 57.59 2kkh n LYS 10 Cb 0.28 -3.72 0.02 0.00 0.02 0.00 0.00 35.03 31.63 2kkh n LYS 10 CO 0.00 0.00 0.00 0.87 1.17 0.00 0.00 177.40 179.44 2kkh h LYS 11 N -2.09 0.77 -3.73 1.64 1.57 -1.92 -3.44 116.57 109.37 2kkh h LYS 11 Ca -0.67 -0.13 -0.20 0.00 -1.87 0.00 0.00 60.65 57.79 2kkh h LYS 11 Cb 1.38 -0.13 -0.25 0.00 0.08 0.00 0.00 32.23 33.31 2kkh h LYS 11 CO 0.54 0.66 -0.66 0.15 -0.57 0.00 0.00 179.45 179.56 2kkh s LYS 12 N -5.64 0.17 0.05 3.15 1.02 -1.26 -5.06 119.74 112.17 2kkh s LYS 12 Ca -0.13 -0.20 -0.25 0.00 0.02 0.00 0.00 55.97 55.41 2kkh s LYS 12 Cb 0.12 0.07 -0.17 0.00 -0.52 0.00 0.00 37.83 37.33 2kkh s LYS 12 CO 0.77 -0.03 1.55 0.28 -0.92 0.00 0.00 175.35 177.00 2kkh h VAL 13 N 4.87 1.01 -0.00 3.17 2.07 -2.02 -3.43 116.25 121.90 2kkh h VAL 13 Ca -0.27 -0.36 -0.06 0.00 0.82 0.00 0.00 66.70 66.83 2kkh h VAL 13 Cb 1.21 1.24 -0.13 0.00 -1.52 0.00 0.00 31.29 32.09 2kkh h VAL 13 CO 0.45 0.09 -0.02 1.17 0.02 0.00 0.00 177.57 179.28 2kkh n LYS 14 N -5.07 0.08 -4.41 1.57 4.81 -1.26 -5.16 118.16 108.72 2kkh n LYS 14 Ca -0.08 -0.63 -0.19 0.00 -0.87 0.00 0.00 58.31 56.54 2kkh n LYS 14 Cb 0.14 -0.13 -0.15 0.00 0.02 0.00 0.00 35.03 34.91 2kkh n LYS 14 CO 0.00 0.00 0.00 0.15 1.17 0.00 0.00 177.40 178.72 2kkh s LYS 15 N 0.11 0.80 1.56 1.64 -0.14 -1.26 -5.09 119.74 117.35 2kkh s LYS 15 Ca 0.26 -0.35 0.00 0.00 -1.36 0.00 0.00 55.97 54.52 2kkh s LYS 15 Cb 0.20 -0.77 0.00 0.00 -1.68 0.00 0.00 37.83 35.58 2kkh s LYS 15 CO -0.07 0.21 0.00 1.28 -0.76 0.00 0.00 175.35 176.00 2kkh n LEU 16 N 2.86 0.00 -3.75 3.17 4.77 -1.26 -4.77 117.00 118.01 2kkh n LEU 16 Ca -0.14 0.35 -0.27 0.00 -0.03 0.00 0.00 56.01 55.92 2kkh n LEU 16 Cb 0.57 -0.99 -0.17 0.00 -2.33 0.00 0.00 43.42 40.50 2kkh n LEU 16 CO 0.25 -1.76 -0.37 -1.58 -1.33 0.00 0.00 177.39 172.60 2kkh s GLN 17 N -0.51 0.71 0.14 3.23 0.74 -0.84 -4.92 119.66 118.20 2kkh s GLN 17 Ca 0.00 -0.38 -0.26 0.00 0.05 0.00 0.00 55.36 54.77 2kkh s GLN 17 Cb 0.00 -1.99 -0.07 0.00 1.10 0.00 0.00 33.01 32.05 2kkh s GLN 17 CO 0.00 -0.59 0.80 -1.59 -0.55 0.00 0.00 175.29 173.35 2kkh s LYS 18 N 1.85 4.58 0.05 1.67 -2.85 -1.26 -3.94 119.74 119.84 2kkh s LYS 18 Ca -0.00 1.18 0.03 0.00 -1.00 0.00 0.00 55.97 56.18 2kkh s LYS 18 Cb -0.16 -3.29 -0.03 0.00 -2.06 0.00 0.00 37.83 32.28 2kkh s LYS 18 CO -0.08 0.48 -0.10 -1.12 0.10 0.00 0.00 175.35 174.63 2kkh s SER 19 N -0.81 1.15 -0.13 0.03 0.01 -1.18 -5.06 113.70 107.70 2kkh s SER 19 Ca 0.37 -0.57 -0.03 0.00 1.31 0.00 0.00 55.95 57.03 2kkh s SER 19 Cb -0.23 0.00 -0.03 0.00 0.21 0.00 0.00 66.02 65.98 2kkh s SER 19 CO 0.26 -0.15 -0.02 -0.31 0.41 0.00 0.00 173.24 173.43 2kkh s TYR 20 N -1.33 3.08 -0.06 2.43 2.02 -1.26 -3.47 117.35 118.77 2kkh s TYR 20 Ca -0.07 -0.08 0.06 0.00 -0.37 0.00 0.00 57.07 56.61 2kkh s TYR 20 Cb -0.10 -1.90 -0.01 0.00 -0.40 0.00 0.00 41.96 39.55 2kkh s TYR 20 CO 0.01 0.17 -0.25 -0.06 -1.57 0.00 0.00 175.55 173.85 2kkh s PHE 21 N -0.11 2.44 -0.44 2.71 0.40 -0.98 -2.51 117.98 119.49 2kkh s PHE 21 Ca 0.03 -0.69 -0.16 0.00 -0.60 0.00 0.00 56.93 55.51 2kkh s PHE 21 Cb -0.13 -1.59 0.04 0.00 0.51 0.00 0.00 43.02 41.85 2kkh s PHE 21 CO 0.02 -0.20 0.40 -0.51 0.70 0.00 0.00 175.22 175.64 2kkh s ASP 22 N -0.20 6.16 -0.76 1.36 1.01 0.15 -2.94 116.67 121.44 2kkh s ASP 22 Ca -0.02 -0.97 -0.16 0.00 0.71 0.00 0.00 52.55 52.11 2kkh s ASP 22 Cb -0.13 -2.20 0.17 0.00 1.01 0.00 0.00 42.92 41.77 2kkh s ASP 22 CO 0.03 -0.59 0.77 -0.69 0.21 0.00 0.00 175.17 174.90 2kkh s VAL 23 N 1.90 5.28 0.17 -1.27 1.01 -1.26 -2.59 120.40 123.63 2kkh s VAL 23 Ca 0.08 -1.93 -0.05 0.00 0.00 0.00 0.00 61.98 60.08 2kkh s VAL 23 Cb -0.20 -4.50 -0.10 0.00 0.00 0.00 0.00 36.38 31.58 2kkh s VAL 23 CO 0.10 -1.09 1.43 -0.07 0.00 0.00 0.00 175.10 175.47 2kkh h LEU 24 N 8.74 0.64 -1.22 3.92 -0.00 -1.54 -2.99 115.31 122.86 2kkh h LEU 24 Ca -0.02 -0.39 0.00 0.00 -0.00 0.00 0.00 57.88 57.47 2kkh h LEU 24 Cb 1.06 -0.19 0.00 0.00 -0.00 0.00 0.00 40.66 41.53 2kkh h LEU 24 CO 0.91 1.13 0.00 0.61 -0.00 0.00 0.00 178.44 181.10 2kkh n GLY 25 N 0.46 1.16 3.66 0.83 0.00 0.67 -4.76 105.19 107.22 2kkh n GLY 25 Ca -0.04 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.58 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 -0.71 5.04 0.11 -0.61 -1.16 -1.13 -4.80 121.20 117.93 2kkh s ILE 26 Ca 0.00 1.14 0.03 0.00 -0.51 0.00 0.00 60.65 61.30 2kkh s ILE 26 Cb 0.00 -3.92 -0.04 0.00 0.61 0.00 0.00 42.46 39.10 2kkh s ILE 26 CO 0.00 0.12 -0.08 0.00 -2.81 0.00 0.00 174.94 172.17 2kkh n THR 29 N -0.65 0.00 0.45 0.00 -2.24 -1.26 -4.61 114.28 105.97 2kkh n THR 29 Ca 0.00 -0.47 0.13 0.00 -2.27 0.00 0.00 64.05 61.44 2kkh n THR 29 Cb 0.03 1.03 0.47 0.00 -2.10 0.00 0.00 70.33 69.76 2kkh n THR 29 CO 0.00 0.00 0.00 0.28 -0.57 0.00 0.00 175.07 174.78 2kkh h SER 30 N 0.00 0.00 0.36 3.42 0.02 -2.06 -2.54 113.55 112.75 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 0.02 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.56 2kkh h SER 30 CO 0.00 0.00 -0.13 -0.62 -1.14 0.00 0.00 176.83 174.94 2kkh n GLU 31 N -2.36 0.69 -0.06 3.45 4.71 -1.26 -4.12 120.64 121.69 2kkh n GLU 31 Ca 0.03 -0.26 -0.11 0.00 -0.01 0.00 0.00 57.16 56.81 2kkh n GLU 31 Cb 0.31 -1.49 -0.05 0.00 -1.01 0.00 0.00 31.44 29.20 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 0.63 0.14 -0.89 2.62 2.07 -1.77 0.79 116.25 119.84 2kkh h VAL 32 Ca 0.00 0.00 0.12 0.00 0.82 0.00 0.00 66.70 67.64 2kkh h VAL 32 Cb 0.38 0.14 -0.08 0.00 -1.52 0.00 0.00 31.29 30.21 2kkh h VAL 32 CO 0.00 0.00 0.52 1.55 0.02 0.00 0.00 177.57 179.66 2kkh h PRO 33 N -0.41 0.79 -0.48 1.57 0.13 -1.82 -0.64 132.00 131.14 2kkh h PRO 33 Ca 0.10 -0.05 -0.04 0.00 -0.87 0.00 0.00 66.00 65.15 2kkh h PRO 33 Cb 0.60 -0.18 -0.02 0.00 0.13 0.00 0.00 31.00 31.53 2kkh h PRO 33 CO -0.47 0.52 0.14 0.82 -0.23 0.00 0.00 178.00 178.78 2kkh h ILE 34 N 0.82 1.23 -0.47 -3.56 2.04 -1.52 -0.12 117.51 115.93 2kkh h ILE 34 Ca 0.45 -0.78 -0.02 0.00 1.00 0.00 0.00 64.86 65.50 2kkh h ILE 34 Cb 0.49 0.83 -0.02 0.00 -0.74 0.00 0.00 36.82 37.38 2kkh h ILE 34 CO -0.28 0.28 0.20 0.40 0.00 0.00 0.00 178.15 178.75 2kkh h ILE 35 N 0.64 1.20 -0.15 -0.67 2.04 0.09 -2.37 117.51 118.29 2kkh h ILE 35 Ca 0.15 -0.61 -0.07 0.00 1.00 0.00 0.00 64.86 65.33 2kkh h ILE 35 Cb 0.29 0.73 -0.01 0.00 -0.74 0.00 0.00 36.82 37.09 2kkh h ILE 35 CO -0.00 0.23 -0.22 -0.33 0.00 0.00 0.00 178.15 177.82 2kkh h GLU 36 N 0.61 0.27 -0.79 2.37 5.08 -0.98 -2.66 114.58 118.49 2kkh h GLU 36 Ca 0.16 -0.08 -0.03 0.00 -1.00 0.00 0.00 59.36 58.40 2kkh h GLU 36 Cb 0.17 -0.03 -0.04 0.00 0.50 0.00 0.00 28.75 29.36 2kkh h GLU 36 CO -0.01 0.49 0.37 -0.97 -1.00 0.00 0.00 179.01 177.89 2kkh h ASN 37 N 0.25 1.03 -0.41 1.42 -0.73 -0.52 -0.79 115.58 115.83 2kkh h ASN 37 Ca 0.04 -0.12 -0.02 0.00 1.87 0.00 0.00 56.30 58.07 2kkh h ASN 37 Cb 0.54 -0.26 -0.02 0.00 0.27 0.00 0.00 38.32 38.85 2kkh h ASN 37 CO 0.04 0.87 0.19 0.40 -0.37 0.00 0.00 177.43 178.56 2kkh h ILE 38 N 1.12 1.18 -0.62 2.57 2.04 -1.09 -2.03 117.51 120.68 2kkh h ILE 38 Ca 0.27 -0.53 -0.07 0.00 1.00 0.00 0.00 64.86 65.53 2kkh h ILE 38 Cb 0.12 0.78 -0.03 0.00 -0.74 0.00 0.00 36.82 36.96 2kkh h ILE 38 CO -0.03 0.20 0.10 -0.07 0.00 0.00 0.00 178.15 178.35 2kkh h LEU 39 N 0.52 0.95 -1.05 1.44 4.07 -1.40 -2.66 115.31 117.18 2kkh h LEU 39 Ca 0.14 -0.21 0.03 0.00 0.08 0.00 0.00 57.88 57.91 2kkh h LEU 39 Cb 0.14 -0.25 -0.05 0.00 1.08 0.00 0.00 40.66 41.58 2kkh h LEU 39 CO -0.02 0.95 0.64 0.50 -1.08 0.00 0.00 178.44 179.44 2kkh h LYS 40 N 0.94 1.22 -0.29 1.13 3.64 -0.79 -1.11 116.57 121.32 2kkh h LYS 40 Ca 0.19 -0.07 -0.01 0.00 -1.27 0.00 0.00 60.65 59.49 2kkh h LYS 40 Cb 0.41 -0.27 -0.01 0.00 -0.41 0.00 0.00 32.23 31.94 2kkh h LYS 40 CO 0.01 0.81 0.13 0.66 -2.27 0.00 0.00 179.45 178.79 2kkh h SER 41 N 1.25 0.35 -3.97 4.20 4.64 -1.02 -3.42 113.55 115.58 2kkh h SER 41 Ca 0.38 -0.02 -0.49 0.00 -0.47 0.00 0.00 61.79 61.19 2kkh h SER 41 Cb -0.04 -0.09 0.03 0.00 -0.31 0.00 0.00 62.40 61.99 2kkh h SER 41 CO -0.11 0.30 0.43 -0.76 -0.87 0.00 0.00 176.83 175.83 2kkh s LEU 42 N -9.26 4.11 -0.03 5.97 1.43 -0.42 -5.04 118.68 115.43 2kkh s LEU 42 Ca -0.07 2.11 -0.02 0.00 -1.03 0.00 0.00 54.13 55.11 2kkh s LEU 42 Cb 0.17 -4.20 -0.04 0.00 0.03 0.00 0.00 46.19 42.15 2kkh s LEU 42 CO 0.72 -0.60 0.11 -0.62 0.23 0.00 0.00 176.35 176.20 2kkh s ASP 43 N -1.51 5.93 0.00 2.29 -1.08 -1.26 -4.36 116.67 116.68 2kkh s ASP 43 Ca 0.59 0.25 0.00 0.00 -0.52 0.00 0.00 52.55 52.87 2kkh s ASP 43 Cb -0.24 -1.78 0.00 0.00 -1.46 0.00 0.00 42.92 39.44 2kkh s ASP 43 CO 0.29 0.30 0.00 0.61 0.52 0.00 0.00 175.17 176.90 2kkh n GLY 44 N 1.35 3.12 3.73 2.66 0.00 -1.26 -4.42 105.19 110.38 2kkh n GLY 44 Ca -0.14 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.46 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 -2.79 2.90 -0.21 1.61 -7.23 -1.26 -3.20 120.40 110.21 2kkh s VAL 45 Ca 0.00 0.71 -0.16 0.00 -1.81 0.00 0.00 61.98 60.72 2kkh s VAL 45 Cb 0.00 -3.46 -0.10 0.00 0.56 0.00 0.00 36.38 33.38 2kkh s VAL 45 CO 0.00 0.09 -0.22 0.29 -0.31 0.00 0.00 175.10 174.96 2kkh n LYS 46 N 2.95 0.54 -3.56 4.82 4.76 0.69 -4.98 118.16 123.38 2kkh n LYS 46 Ca 0.09 0.35 -0.11 0.00 -2.87 0.00 0.00 58.31 55.77 2kkh n LYS 46 Cb 0.41 -1.56 -0.04 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 -2.55 1.13 0.17 1.97 -1.05 -1.19 -5.02 118.70 112.16 2kkh s GLU 47 Ca -0.30 -0.61 -0.21 0.00 -0.15 0.00 0.00 54.97 53.70 2kkh s GLU 47 Cb 0.08 0.51 0.06 0.00 -0.44 0.00 0.00 34.13 34.33 2kkh s GLU 47 CO 0.45 -0.46 0.58 1.52 0.95 0.00 0.00 175.26 178.30 2kkh s TYR 48 N -3.71 -0.42 -0.11 4.83 -0.85 -1.26 -0.87 117.35 114.96 2kkh s TYR 48 Ca 0.02 0.16 -0.11 0.00 -0.52 0.00 0.00 57.07 56.62 2kkh s TYR 48 Cb 0.01 0.53 0.03 0.00 0.38 0.00 0.00 41.96 42.90 2kkh s TYR 48 CO -0.12 -0.88 0.30 0.45 -1.52 0.00 0.00 175.55 173.78 2kkh s SER 49 N -2.79 -0.31 -0.30 -0.18 0.15 -0.84 -5.02 113.70 104.42 2kkh s SER 49 Ca 0.03 0.57 -0.11 0.00 0.70 0.00 0.00 55.95 57.15 2kkh s SER 49 Cb -0.01 0.60 -0.03 0.00 -1.71 0.00 0.00 66.02 64.87 2kkh s SER 49 CO -0.10 -0.13 0.18 -0.69 1.20 0.00 0.00 173.24 173.71 2kkh s VAL 50 N 0.06 5.04 -0.56 4.45 1.01 -1.26 -3.17 120.40 125.97 2kkh s VAL 50 Ca -0.01 -0.11 -0.01 0.00 0.00 0.00 0.00 61.98 61.86 2kkh s VAL 50 Cb -0.02 -3.49 0.14 0.00 0.00 0.00 0.00 36.38 33.01 2kkh s VAL 50 CO 0.01 0.15 0.35 -0.63 0.00 0.00 0.00 175.10 174.97 2kkh s ILE 51 N 1.70 3.31 0.16 2.22 1.01 -0.83 -4.91 121.20 123.85 2kkh s ILE 51 Ca 0.06 -2.91 -0.03 0.00 0.00 0.00 0.00 60.65 57.78 2kkh s ILE 51 Cb -0.17 -3.21 -0.14 0.00 0.01 0.00 0.00 42.46 38.96 2kkh s ILE 51 CO 0.09 -0.82 1.38 -0.37 0.00 0.00 0.00 174.94 175.22 2kkh h VAL 52 N 5.54 1.39 -0.81 2.92 -1.51 -1.95 0.13 116.25 121.95 2kkh h VAL 52 Ca -0.05 -2.27 0.14 0.00 -1.23 0.00 0.00 66.70 63.29 2kkh h VAL 52 Cb 0.95 2.23 -0.06 0.00 -2.13 0.00 0.00 31.29 32.29 2kkh h VAL 52 CO 0.69 0.68 0.53 -0.65 -1.23 0.00 0.00 177.57 177.60 2kkh h PRO 53 N 0.26 0.57 -0.07 5.19 0.11 -1.94 -1.48 132.00 134.63 2kkh h PRO 53 Ca -0.05 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 66.03 2kkh h PRO 53 Cb 1.42 -0.13 0.00 0.00 0.11 0.00 0.00 31.00 32.40 2kkh h PRO 53 CO 0.14 0.38 0.00 0.43 -0.21 0.00 0.00 178.00 178.74 2kkh n SER 54 N -4.52 2.06 -3.61 -2.05 7.64 -1.23 -5.00 113.62 106.91 2kkh n SER 54 Ca 0.15 -1.54 -0.21 0.00 1.01 0.00 0.00 58.87 58.28 2kkh n SER 54 Cb 0.46 -0.04 0.04 0.00 -1.01 0.00 0.00 64.21 63.67 2kkh n SER 54 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 2kkh n ARG 55 N 0.57 -4.21 -3.92 1.43 1.74 -0.44 -5.00 116.66 106.82 2kkh n ARG 55 Ca 0.07 0.65 -0.11 0.00 -0.77 0.00 0.00 57.85 57.70 2kkh n ARG 55 Cb 0.29 -5.18 -0.12 0.00 -1.02 0.00 0.00 32.46 26.43 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 -3.58 0.06 -0.07 0.55 2.01 0.33 -4.74 115.64 110.20 2kkh s THR 56 Ca 0.13 -0.48 0.03 0.00 0.31 0.00 0.00 61.69 61.67 2kkh s THR 56 Cb -0.03 -0.17 0.01 0.00 0.01 0.00 0.00 72.50 72.32 2kkh s THR 56 CO 0.80 -0.26 -0.14 -0.69 -0.69 0.00 0.00 174.62 173.63 2kkh s VAL 57 N -0.79 1.29 -0.04 3.82 1.01 -1.15 -1.97 120.40 122.58 2kkh s VAL 57 Ca -0.09 -0.57 0.06 0.00 0.00 0.00 0.00 61.98 61.38 2kkh s VAL 57 Cb -0.05 -1.16 -0.01 0.00 0.00 0.00 0.00 36.38 35.15 2kkh s VAL 57 CO -0.00 0.39 -0.22 0.27 0.00 0.00 0.00 175.10 175.53 2kkh s ILE 58 N 0.59 1.79 -0.10 2.22 -5.25 -1.19 -2.33 121.20 116.93 2kkh s ILE 58 Ca -0.15 -0.94 -0.09 0.00 -0.99 0.00 0.00 60.65 58.48 2kkh s ILE 58 Cb -0.16 -1.51 0.03 0.00 2.95 0.00 0.00 42.46 43.77 2kkh s ILE 58 CO 0.05 0.51 0.27 0.54 -1.79 0.00 0.00 174.94 174.51 2kkh s VAL 59 N -0.28 -0.01 -0.18 8.37 0.11 -1.23 -1.99 120.40 125.20 2kkh s VAL 59 Ca 0.02 0.02 -0.04 0.00 -2.93 0.00 0.00 61.98 59.06 2kkh s VAL 59 Cb -0.11 -0.38 -0.02 0.00 -1.53 0.00 0.00 36.38 34.34 2kkh s VAL 59 CO 0.01 0.01 -0.04 -0.69 -3.33 0.00 0.00 175.10 171.06 2kkh s VAL 60 N 0.34 3.65 0.16 2.04 1.01 -0.05 -3.13 120.40 124.42 2kkh s VAL 60 Ca -0.02 -0.43 -0.14 0.00 0.00 0.00 0.00 61.98 61.40 2kkh s VAL 60 Cb -0.03 -2.62 0.02 0.00 0.00 0.00 0.00 36.38 33.74 2kkh s VAL 60 CO -0.01 0.46 0.39 -1.38 0.00 0.00 0.00 175.10 174.56 2kkh s HIS 61 N 0.81 0.04 -0.24 5.22 -3.43 -1.25 -0.22 115.29 116.20 2kkh s HIS 61 Ca -0.01 -0.39 -0.23 0.00 -0.80 0.00 0.00 55.06 53.63 2kkh s HIS 61 Cb -0.15 0.18 -0.01 0.00 -1.43 0.00 0.00 32.58 31.17 2kkh s HIS 61 CO 0.02 -0.77 0.74 0.34 -2.00 0.00 0.00 174.74 173.07 2kkh s ASP 62 N -2.88 6.73 0.37 7.38 -1.08 -1.19 -1.99 116.67 124.01 2kkh s ASP 62 Ca 0.09 0.90 0.07 0.00 -0.52 0.00 0.00 52.55 53.10 2kkh s ASP 62 Cb 0.02 -2.39 0.79 0.00 -1.46 0.00 0.00 42.92 39.87 2kkh s ASP 62 CO -0.05 -0.45 1.96 0.77 0.52 0.00 0.00 175.17 177.92 2kkh h SER 63 N 7.75 0.62 -0.15 -0.34 4.64 -1.83 0.38 113.55 124.62 2kkh h SER 63 Ca -0.25 0.01 -0.01 0.00 -0.47 0.00 0.00 61.79 61.07 2kkh h SER 63 Cb 1.11 -0.12 -0.01 0.00 -0.31 0.00 0.00 62.40 63.06 2kkh h SER 63 CO 0.83 0.39 0.05 -0.07 -0.87 0.00 0.00 176.83 177.16 2kkh h LEU 64 N 0.70 0.21 -0.18 5.97 4.07 -2.00 -3.18 115.31 120.90 2kkh h LEU 64 Ca 0.31 -0.18 -0.10 0.00 0.08 0.00 0.00 57.88 58.00 2kkh h LEU 64 Cb 0.33 -0.05 -0.00 0.00 1.08 0.00 0.00 40.66 42.01 2kkh h LEU 64 CO -0.11 0.33 -0.27 -0.07 -1.08 0.00 0.00 178.44 177.25 2kkh h LEU 65 N 0.08 0.55 -7.31 1.67 3.38 -1.75 -3.45 115.31 108.47 2kkh h LEU 65 Ca 0.05 -0.52 -0.14 0.00 0.09 0.00 0.00 57.88 57.36 2kkh h LEU 65 Cb 0.19 -0.16 -0.26 0.00 0.09 0.00 0.00 40.66 40.53 2kkh h LEU 65 CO -0.00 0.96 -0.32 -0.51 0.09 0.00 0.00 178.44 178.66 2kkh s ILE 66 N -4.15 -0.01 0.44 1.22 2.07 0.13 -4.91 121.20 115.98 2kkh s ILE 66 Ca -0.13 0.05 -0.01 0.00 -1.41 0.00 0.00 60.65 59.15 2kkh s ILE 66 Cb 0.06 -0.53 -0.01 0.00 0.13 0.00 0.00 42.46 42.11 2kkh s ILE 66 CO 0.79 0.02 0.68 -0.94 -1.91 0.00 0.00 174.94 173.58 2kkh s SER 67 N 0.71 5.98 0.46 4.50 1.04 -1.24 -3.40 113.70 121.75 2kkh s SER 67 Ca -0.04 0.44 0.15 0.00 0.48 0.00 0.00 55.95 56.98 2kkh s SER 67 Cb -0.05 -1.76 1.10 0.00 0.10 0.00 0.00 66.02 65.40 2kkh s SER 67 CO -0.05 -0.62 2.02 -0.65 0.98 0.00 0.00 173.24 174.92 2kkh h PRO 68 N 0.41 0.30 -0.99 4.02 0.11 -1.94 -2.00 132.00 131.91 2kkh h PRO 68 Ca -0.47 -0.02 0.04 0.00 0.11 0.00 0.00 66.00 65.66 2kkh h PRO 68 Cb 1.24 -0.07 -0.06 0.00 0.11 0.00 0.00 31.00 32.22 2kkh h PRO 68 CO 0.59 0.20 0.65 0.74 -0.21 0.00 0.00 178.00 179.96 2kkh h PHE 69 N 0.31 1.20 -0.57 0.65 0.04 -1.99 -0.88 116.94 115.71 2kkh h PHE 69 Ca 0.21 0.03 -0.02 0.00 2.80 0.00 0.00 57.97 60.99 2kkh h PHE 69 Cb 0.44 -0.40 -0.03 0.00 2.20 0.00 0.00 35.95 38.16 2kkh h PHE 69 CO -0.00 0.69 0.28 0.37 -0.60 0.00 0.00 178.31 179.04 2kkh h GLN 70 N 1.24 0.82 -0.43 1.51 5.75 -1.75 0.15 115.11 122.39 2kkh h GLN 70 Ca 0.40 -0.12 -0.03 0.00 -0.15 0.00 0.00 58.65 58.75 2kkh h GLN 70 Cb 0.02 -0.15 -0.02 0.00 1.07 0.00 0.00 27.48 28.41 2kkh h GLN 70 CO -0.13 0.66 0.15 0.82 -2.65 0.00 0.00 178.83 177.69 2kkh h ILE 71 N 0.77 1.21 -0.66 2.39 2.04 -1.38 -0.91 117.51 120.97 2kkh h ILE 71 Ca 0.20 -0.69 -0.08 0.00 1.00 0.00 0.00 64.86 65.28 2kkh h ILE 71 Cb 0.11 0.85 -0.03 0.00 -0.74 0.00 0.00 36.82 37.02 2kkh h ILE 71 CO -0.03 0.25 0.10 0.00 0.00 0.00 0.00 178.15 178.47 2kkh h ALA 72 N 1.00 0.88 -0.74 1.87 0.00 -0.92 -2.66 119.26 118.69 2kkh h ALA 72 Ca 0.14 -0.28 -0.05 0.00 0.00 0.00 0.00 54.91 54.72 2kkh h ALA 72 Cb 0.24 -0.25 -0.03 0.00 0.00 0.00 0.00 17.79 17.75 2kkh h ALA 72 CO -0.01 0.66 0.26 0.87 0.00 0.00 0.00 179.25 181.03 2kkh h LYS 73 N 1.03 1.12 -0.77 0.00 1.79 -0.46 -1.59 116.57 117.68 2kkh h LYS 73 Ca 0.20 -0.22 0.00 0.00 -2.18 0.00 0.00 60.65 58.46 2kkh h LYS 73 Cb 0.46 -0.17 -0.04 0.00 -1.58 0.00 0.00 32.23 30.89 2kkh h LYS 73 CO 0.02 0.93 0.49 0.00 -1.08 0.00 0.00 179.45 179.81 2kkh h ALA 74 N 1.20 0.98 -0.41 3.86 0.00 -0.89 -1.95 119.26 122.04 2kkh h ALA 74 Ca 0.24 -0.07 -0.09 0.00 0.00 0.00 0.00 54.91 55.00 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 0.42 -0.11 -0.07 0.00 0.00 0.00 179.25 179.48 2kkh h LEU 75 N 1.05 0.72 -1.19 0.00 3.38 -1.13 -2.79 115.31 115.35 2kkh h LEU 75 Ca 0.28 -0.21 -0.01 0.00 0.09 0.00 0.00 57.88 58.03 2kkh h LEU 75 Cb -0.09 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 40.43 2kkh h LEU 75 CO -0.06 0.86 0.41 0.78 0.09 0.00 0.00 178.44 180.52 2kkh h ASN 76 N 0.67 0.86 -0.70 -0.43 -0.26 -0.57 -2.34 115.58 112.80 2kkh h ASN 76 Ca 0.12 -0.05 0.11 0.00 -0.56 0.00 0.00 56.30 55.91 2kkh h ASN 76 Cb 0.57 -0.22 -0.08 0.00 -1.06 0.00 0.00 38.32 37.53 2kkh h ASN 76 CO 0.04 0.67 0.30 -0.33 -1.06 0.00 0.00 177.43 177.04 2kkh h GLU 77 N 0.98 0.47 0.00 0.81 5.08 -1.12 0.48 114.58 121.28 2kkh h GLU 77 Ca 0.25 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.59 2kkh h GLU 77 Cb -0.02 -0.11 0.00 0.00 0.50 0.00 0.00 28.75 29.13 2kkh h GLU 77 CO -0.05 0.31 0.00 0.00 -1.00 0.00 0.00 179.01 178.28 2kkh n ALA 78 N -2.47 2.01 -2.82 3.43 0.00 -0.91 -4.91 120.51 114.84 2kkh n ALA 78 Ca 0.12 -0.07 -0.10 0.00 0.00 0.00 0.00 53.44 53.39 2kkh n ALA 78 Cb 0.33 -1.36 0.05 0.00 0.00 0.00 0.00 19.45 18.46 2kkh n ALA 78 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 2kkh n ARG 79 N -1.57 -3.64 -0.15 0.00 0.63 0.17 -4.95 116.66 107.15 2kkh n ARG 79 Ca 0.05 0.44 0.09 0.00 -0.92 0.00 0.00 57.85 57.51 2kkh n ARG 79 Cb 0.27 -4.27 0.16 0.00 0.45 0.00 0.00 32.46 29.07 2kkh n ARG 79 CO 0.00 0.00 0.00 1.28 -2.51 0.00 0.00 177.63 176.40 2kkh n LEU 80 N -2.70 3.01 -2.48 6.15 4.32 -1.14 -4.90 117.00 119.26 2kkh n LEU 80 Ca -0.12 -1.54 -0.02 0.00 -0.02 0.00 0.00 56.01 54.31 2kkh n LEU 80 Cb 0.58 -0.20 -0.02 0.00 -1.62 0.00 0.00 43.42 42.16 2kkh n LEU 80 CO 0.33 0.67 -0.44 -0.62 -1.22 0.00 0.00 177.39 176.11 2kkh n GLU 81 N 1.05 -3.88 -4.64 3.23 1.02 -1.26 -0.24 120.64 115.92 2kkh n GLU 81 Ca 0.15 2.89 -0.22 0.00 -0.02 0.00 0.00 57.16 59.95 2kkh n GLU 81 Cb 0.49 -3.85 -0.15 0.00 -0.02 0.00 0.00 31.44 27.91 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 -0.47 1.16 -0.06 0.62 0.00 -1.26 -2.47 121.76 119.27 2kkh s ALA 82 Ca -0.10 -0.60 -0.08 0.00 0.00 0.00 0.00 51.96 51.18 2kkh s ALA 82 Cb 0.01 -0.30 0.02 0.00 0.00 0.00 0.00 23.12 22.85 2kkh s ALA 82 CO 0.28 0.28 0.20 -0.80 0.00 0.00 0.00 175.76 175.73 2kkh s ASN 83 N -0.32 -0.18 -0.36 0.00 0.01 -1.07 -4.92 114.94 108.09 2kkh s ASN 83 Ca 0.05 0.32 -0.21 0.00 -0.71 0.00 0.00 52.86 52.31 2kkh s ASN 83 Cb -0.05 0.39 0.01 0.00 0.41 0.00 0.00 41.25 42.00 2kkh s ASN 83 CO -0.01 -0.13 0.69 -0.69 -1.51 0.00 0.00 177.10 175.45 2kkh s VAL 84 N -0.17 4.83 0.00 1.60 1.01 -1.26 0.33 120.40 126.74 2kkh s VAL 84 Ca -0.03 0.65 0.00 0.00 0.00 0.00 0.00 61.98 62.60 2kkh s VAL 84 Cb -0.03 -4.13 0.00 0.00 0.00 0.00 0.00 36.38 32.22 2kkh s VAL 84 CO 0.01 -0.38 0.00 -1.14 0.00 0.00 0.00 175.10 173.59 2kkh n ARG 85 N 6.19 -0.38 -2.29 2.72 0.63 -1.04 -4.79 116.66 117.69 2kkh n ARG 85 Ca 0.00 0.77 -0.42 0.00 -0.92 0.00 0.00 57.85 57.28 2kkh n ARG 85 Cb 0.48 -0.88 -0.03 0.00 0.45 0.00 0.00 32.46 32.48 2kkh n ARG 85 CO 0.00 0.00 0.00 0.14 -2.51 0.00 0.00 177.63 175.26 2kkh s VAL 86 N -0.79 3.74 -2.67 5.15 -7.23 -1.26 -4.90 120.40 112.43 2kkh s VAL 86 Ca 0.00 1.21 0.25 0.00 -1.81 0.00 0.00 61.98 61.63 2kkh s VAL 86 Cb 0.00 -3.78 0.38 0.00 0.56 0.00 0.00 36.38 33.54 2kkh s VAL 86 CO 0.00 0.06 1.48 0.59 -0.31 0.00 0.00 175.10 176.92 2kkh n ASN 87 N 4.44 2.37 0.00 4.85 3.02 -1.26 -5.03 115.26 123.64 2kkh n ASN 87 Ca 0.11 -1.79 0.00 0.00 -0.03 0.00 0.00 54.58 52.87 2kkh n ASN 87 Cb 0.44 -0.04 0.00 0.00 -0.61 0.00 0.00 39.78 39.57 2kkh n ASN 87 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2kkh n GLY 88 N 1.28 3.43 0.00 7.41 0.00 -1.26 -4.54 105.19 111.51 2kkh n GLY 88 Ca 0.17 -0.13 0.00 0.00 0.00 0.00 0.00 46.02 46.05 2kkh n GLY 88 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 2kkh n GLU 89 N 14.00 0.00 -3.41 1.61 0.28 -1.26 -5.08 120.64 126.77 2kkh n GLU 89 Ca 0.00 0.00 -0.34 0.00 -0.16 0.00 0.00 57.16 56.66 2kkh n GLU 89 Cb 0.00 0.00 0.03 0.00 1.43 0.00 0.00 31.44 32.90 2kkh n GLU 89 CO 0.00 0.00 0.00 2.41 -0.16 0.00 0.00 177.13 179.38 2kkh n THR 90 N 0.00 -5.07 -2.49 3.84 -1.04 -1.26 -4.88 114.28 103.38 2kkh n THR 90 Ca 0.00 0.20 -0.38 0.00 -2.04 0.00 0.00 64.05 61.83 2kkh n THR 90 Cb 0.00 -4.14 -0.04 0.00 -1.82 0.00 0.00 70.33 64.33 2kkh n THR 90 CO 0.00 0.00 0.00 -0.44 -0.64 0.00 0.00 175.07 173.99 2kkh s SER 91 N -1.70 6.96 0.11 8.00 0.01 -1.26 -4.96 113.70 120.85 2kkh s SER 91 Ca 0.35 2.16 -0.19 0.00 1.31 0.00 0.00 55.95 59.58 2kkh s SER 91 Cb -0.04 -2.61 -0.06 0.00 0.21 0.00 0.00 66.02 63.52 2kkh s SER 91 CO 0.86 -0.36 1.66 2.19 0.41 0.00 0.00 173.24 178.00 2kkh h PHE 92 N 3.08 0.37 0.00 2.43 -0.00 -2.05 -3.43 116.94 117.34 2kkh h PHE 92 Ca -0.48 -0.02 0.00 0.00 -0.00 0.00 0.00 57.97 57.47 2kkh h PHE 92 Cb 1.22 -0.11 0.00 0.00 -0.00 0.00 0.00 35.95 37.05 2kkh h PHE 92 CO 0.58 0.38 0.00 1.17 -0.00 0.00 0.00 178.31 180.44 2kkh n LYS 93 N -4.80 1.03 -2.81 6.09 4.81 -1.26 -5.06 118.16 116.16 2kkh n LYS 93 Ca -0.03 0.00 -0.43 0.00 -0.87 0.00 0.00 58.31 56.98 2kkh n LYS 93 Cb 0.12 -0.10 -0.04 0.00 0.02 0.00 0.00 35.03 35.03 2kkh n LYS 93 CO 0.00 0.00 0.00 1.21 1.17 0.00 0.00 177.40 179.78 2kkh s ASN 94 N -0.14 6.28 -0.44 3.14 3.84 -1.26 -4.91 114.94 121.45 2kkh s ASN 94 Ca 0.00 -0.52 0.05 0.00 0.21 0.00 0.00 52.86 52.61 2kkh s ASN 94 Cb 0.00 -2.45 0.19 0.00 -0.55 0.00 0.00 41.25 38.44 2kkh s ASN 94 CO 0.00 -1.35 0.49 1.17 -2.79 0.00 0.00 177.10 174.62 2kkh n LYS 95 N 7.74 0.36 -0.07 0.43 4.81 -1.26 -4.73 118.16 125.45 2kkh n LYS 95 Ca 0.01 -2.80 0.00 0.00 -0.87 0.00 0.00 58.31 54.65 2kkh n LYS 95 Cb 0.47 -1.56 0.00 0.00 0.02 0.00 0.00 35.03 33.96 2kkh n LYS 95 CO 0.00 0.00 0.00 0.91 1.17 0.00 0.00 177.40 179.48