#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 0.23 0.00 0.00 7.12 -2.12 -3.44 115.31 117.10 2kkh h LEU 3 Ca 0.00 -0.17 0.00 0.00 0.13 0.00 0.00 57.88 57.84 2kkh h LEU 3 Cb 0.00 -0.06 0.00 0.00 -0.53 0.00 0.00 40.66 40.07 2kkh h LEU 3 CO 0.00 0.34 0.00 0.00 -0.13 0.00 0.00 178.44 178.65 2kkh n GLN 4 N -4.86 0.00 -2.90 1.25 3.00 -1.26 -2.99 117.38 109.62 2kkh n GLN 4 Ca -0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 57.00 56.92 2kkh n GLN 4 Cb 0.12 0.00 0.01 0.00 0.00 0.00 0.00 30.24 30.37 2kkh n GLN 4 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.06 177.60 2kkh s ASN 5 N -4.00 -1.37 0.00 1.08 2.20 -1.26 -4.98 114.94 106.61 2kkh s ASN 5 Ca 0.00 -1.29 0.28 0.00 -0.94 0.00 0.00 52.86 50.91 2kkh s ASN 5 Cb 0.00 1.78 1.14 0.00 -2.00 0.00 0.00 41.25 42.17 2kkh s ASN 5 CO 0.00 -0.09 1.85 2.29 -2.94 0.00 0.00 177.10 178.22 2kkh n LYS 6 N 3.41 0.07 0.10 3.55 2.85 -1.16 -3.48 118.16 123.50 2kkh n LYS 6 Ca 0.15 -0.01 0.01 0.00 -1.05 0.00 0.00 58.31 57.41 2kkh n LYS 6 Cb 0.57 -1.50 0.34 0.00 -0.65 0.00 0.00 35.03 33.80 2kkh n LYS 6 CO 0.00 0.00 0.00 1.05 -0.05 0.00 0.00 177.40 178.40 2kkh h GLU 7 N 0.03 0.28 -0.80 -1.58 4.11 -1.94 -2.49 114.58 112.19 2kkh h GLU 7 Ca 0.00 -0.07 0.11 0.00 0.07 0.00 0.00 59.36 59.47 2kkh h GLU 7 Cb 0.48 -0.03 -0.06 0.00 0.50 0.00 0.00 28.75 29.64 2kkh h GLU 7 CO 0.00 0.45 0.52 1.49 0.07 0.00 0.00 179.01 181.54 2kkh h GLU 8 N 0.26 0.66 -0.34 1.06 4.81 -2.00 0.52 114.58 119.55 2kkh h GLU 8 Ca 0.05 -0.04 -0.10 0.00 -0.13 0.00 0.00 59.36 59.14 2kkh h GLU 8 Cb 0.45 -0.15 -0.02 0.00 0.63 0.00 0.00 28.75 29.66 2kkh h GLU 8 CO 0.03 0.44 -0.19 1.49 -0.73 0.00 0.00 179.01 180.05 2kkh h GLU 9 N 0.68 0.64 0.00 1.92 4.22 -1.68 -2.12 114.58 118.24 2kkh h GLU 9 Ca 0.38 -0.23 0.00 0.00 0.08 0.00 0.00 59.36 59.59 2kkh h GLU 9 Cb 0.54 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.75 2kkh h GLU 9 CO -0.15 0.79 0.00 1.63 -2.18 0.00 0.00 179.01 179.10 2kkh n LYS 10 N -4.14 0.14 -0.05 1.92 5.02 0.08 -3.09 118.16 118.03 2kkh n LYS 10 Ca 0.00 0.23 0.01 0.00 -2.02 0.00 0.00 58.31 56.53 2kkh n LYS 10 Cb 0.39 -1.70 0.32 0.00 -0.02 0.00 0.00 35.03 34.03 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 0.00 0.64 -0.82 1.97 3.64 -0.58 -2.25 116.57 119.17 2kkh h LYS 11 Ca 0.00 -0.08 -0.04 0.00 -1.27 0.00 0.00 60.65 59.26 2kkh h LYS 11 Cb 0.49 -0.12 -0.04 0.00 -0.41 0.00 0.00 32.23 32.15 2kkh h LYS 11 CO 0.00 0.52 0.37 0.87 -2.27 0.00 0.00 179.45 178.94 2kkh h LYS 12 N 0.64 1.20 -5.31 1.90 6.56 -1.67 -3.41 116.57 116.49 2kkh h LYS 12 Ca 0.16 -0.19 -0.60 0.00 -1.06 0.00 0.00 60.65 58.95 2kkh h LYS 12 Cb 0.11 -0.21 -0.12 0.00 -0.57 0.00 0.00 32.23 31.44 2kkh h LYS 12 CO -0.02 0.94 -0.48 0.08 -2.06 0.00 0.00 179.45 177.92 2kkh s VAL 13 N -5.64 5.41 -0.02 0.50 1.01 -0.85 -5.08 120.40 115.72 2kkh s VAL 13 Ca -0.12 0.22 0.01 0.00 0.00 0.00 0.00 61.98 62.08 2kkh s VAL 13 Cb 0.16 -3.48 0.02 0.00 0.00 0.00 0.00 36.38 33.07 2kkh s VAL 13 CO 0.83 0.45 -0.02 -0.75 0.00 0.00 0.00 175.10 175.61 2kkh s LYS 14 N 0.29 0.33 0.00 2.72 2.20 -1.26 -4.86 119.74 119.15 2kkh s LYS 14 Ca 0.09 -0.01 0.00 0.00 -0.36 0.00 0.00 55.97 55.69 2kkh s LYS 14 Cb -0.11 -0.42 0.00 0.00 -1.51 0.00 0.00 37.83 35.79 2kkh s LYS 14 CO -0.01 -0.05 0.00 1.63 -0.36 0.00 0.00 175.35 176.56 2kkh n LYS 15 N 3.68 0.00 -0.11 4.03 5.02 -1.26 -5.15 118.16 124.38 2kkh n LYS 15 Ca -0.21 0.00 0.02 0.00 -2.02 0.00 0.00 58.31 56.09 2kkh n LYS 15 Cb 0.54 0.00 -0.00 0.00 -0.02 0.00 0.00 35.03 35.54 2kkh n LYS 15 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 2kkh n LEU 16 N 0.00 0.00 -3.90 -0.35 7.99 -1.26 -4.68 117.00 114.80 2kkh n LEU 16 Ca 0.00 0.12 -0.29 0.00 -0.01 0.00 0.00 56.01 55.83 2kkh n LEU 16 Cb 0.00 -0.43 -0.16 0.00 -0.11 0.00 0.00 43.42 42.72 2kkh n LEU 16 CO 0.00 -0.54 -0.42 -1.58 -1.51 0.00 0.00 177.39 173.35 2kkh s GLN 17 N -0.36 1.44 0.19 3.23 2.00 -0.18 -4.93 119.66 121.05 2kkh s GLN 17 Ca 0.00 -0.79 -0.30 0.00 -2.00 0.00 0.00 55.36 52.27 2kkh s GLN 17 Cb 0.00 -2.38 -0.08 0.00 0.80 0.00 0.00 33.01 31.35 2kkh s GLN 17 CO 0.00 -0.56 0.97 0.15 -0.50 0.00 0.00 175.29 175.34 2kkh s LYS 18 N 1.52 4.77 -0.06 1.67 1.02 -1.26 -3.26 119.74 124.14 2kkh s LYS 18 Ca -0.03 1.50 -0.10 0.00 0.02 0.00 0.00 55.97 57.36 2kkh s LYS 18 Cb -0.18 -3.31 0.02 0.00 -0.52 0.00 0.00 37.83 33.84 2kkh s LYS 18 CO -0.07 0.36 0.26 0.45 -0.92 0.00 0.00 175.35 175.43 2kkh s SER 19 N -0.64 -0.21 -0.17 2.83 0.15 -1.23 -5.06 113.70 109.37 2kkh s SER 19 Ca 0.44 0.31 -0.07 0.00 0.70 0.00 0.00 55.95 57.33 2kkh s SER 19 Cb -0.25 0.44 -0.04 0.00 -1.71 0.00 0.00 66.02 64.45 2kkh s SER 19 CO 0.32 -0.22 0.04 -0.31 1.20 0.00 0.00 173.24 174.26 2kkh s TYR 20 N -0.46 3.21 -0.24 3.44 2.02 -1.26 -3.30 117.35 120.75 2kkh s TYR 20 Ca -0.06 -0.00 -0.03 0.00 -0.37 0.00 0.00 57.07 56.61 2kkh s TYR 20 Cb -0.04 -2.05 0.01 0.00 -0.40 0.00 0.00 41.96 39.49 2kkh s TYR 20 CO 0.01 0.12 -0.04 -0.06 -1.57 0.00 0.00 175.55 174.02 2kkh s PHE 21 N 0.34 3.03 -0.43 2.71 0.40 -0.50 -3.08 117.98 120.45 2kkh s PHE 21 Ca 0.02 -1.28 -0.16 0.00 -0.60 0.00 0.00 56.93 54.90 2kkh s PHE 21 Cb -0.13 -2.10 0.03 0.00 0.51 0.00 0.00 43.02 41.34 2kkh s PHE 21 CO 0.01 -0.66 0.37 -0.51 0.70 0.00 0.00 175.22 175.13 2kkh s ASP 22 N 1.40 6.14 -0.10 1.36 1.01 0.48 -3.00 116.67 123.96 2kkh s ASP 22 Ca 0.03 -0.94 0.04 0.00 0.71 0.00 0.00 52.55 52.38 2kkh s ASP 22 Cb -0.16 -2.19 0.00 0.00 1.01 0.00 0.00 42.92 41.59 2kkh s ASP 22 CO -0.04 -0.54 -0.23 0.54 0.21 0.00 0.00 175.17 175.12 2kkh s VAL 23 N 1.82 1.95 -2.29 -1.27 0.11 -1.26 -2.24 120.40 117.21 2kkh s VAL 23 Ca 0.07 -0.95 0.20 0.00 -2.93 0.00 0.00 61.98 58.36 2kkh s VAL 23 Cb -0.20 -1.69 0.11 0.00 -1.53 0.00 0.00 36.38 33.07 2kkh s VAL 23 CO 0.10 0.54 1.08 0.18 -3.33 0.00 0.00 175.10 173.67 2kkh n LEU 24 N 3.56 2.43 -1.07 2.54 4.77 -1.25 -4.29 117.00 123.69 2kkh n LEU 24 Ca -0.19 -0.93 0.03 0.00 -0.03 0.00 0.00 56.01 54.88 2kkh n LEU 24 Cb 0.53 0.00 0.17 0.00 -2.33 0.00 0.00 43.42 41.79 2kkh n LEU 24 CO 0.28 0.43 0.53 0.61 -1.33 0.00 0.00 177.39 177.90 2kkh n GLY 25 N 1.17 2.01 3.72 -0.72 0.00 -1.26 -4.88 105.19 105.22 2kkh n GLY 25 Ca 0.11 -0.40 -0.41 0.00 0.00 0.00 0.00 46.02 45.32 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 -1.75 4.93 -0.13 -0.61 2.07 -1.26 -4.83 121.20 119.62 2kkh s ILE 26 Ca 0.24 1.73 -0.01 0.00 -1.41 0.00 0.00 60.65 61.20 2kkh s ILE 26 Cb 0.18 -4.17 -0.02 0.00 0.13 0.00 0.00 42.46 38.58 2kkh s ILE 26 CO 0.08 0.23 -0.11 0.00 -1.91 0.00 0.00 174.94 173.22 2kkh n THR 29 N -0.02 0.00 0.32 0.00 -1.04 -1.26 -4.40 114.28 107.88 2kkh n THR 29 Ca 0.00 -0.23 0.11 0.00 -2.04 0.00 0.00 64.05 61.89 2kkh n THR 29 Cb 0.00 0.86 0.50 0.00 -1.82 0.00 0.00 70.33 69.88 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 -1.40 0.61 -0.10 8.00 3.41 -1.26 -1.31 113.62 121.57 2kkh n SER 30 Ca 0.01 0.69 0.14 0.00 -0.26 0.00 0.00 58.87 59.45 2kkh n SER 30 Cb 0.21 -0.80 0.62 0.00 -0.26 0.00 0.00 64.21 63.97 2kkh n SER 30 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 2kkh n GLU 31 N -2.21 0.62 -0.05 4.33 4.71 -1.25 -4.10 120.64 122.68 2kkh n GLU 31 Ca 0.01 -0.19 -0.11 0.00 -0.01 0.00 0.00 57.16 56.86 2kkh n GLU 31 Cb 0.17 -1.50 -0.05 0.00 -1.01 0.00 0.00 31.44 29.05 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 0.47 0.15 -0.85 2.62 2.07 -1.50 0.14 116.25 119.34 2kkh h VAL 32 Ca 0.00 0.00 0.10 0.00 0.82 0.00 0.00 66.70 67.62 2kkh h VAL 32 Cb 0.36 0.15 -0.08 0.00 -1.52 0.00 0.00 31.29 30.20 2kkh h VAL 32 CO 0.00 0.00 0.49 1.55 0.02 0.00 0.00 177.57 179.63 2kkh h PRO 33 N -0.41 0.78 -0.47 1.57 0.13 -1.82 -0.49 132.00 131.30 2kkh h PRO 33 Ca 0.11 -0.05 -0.04 0.00 -0.87 0.00 0.00 66.00 65.14 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 0.12 0.82 -0.23 0.00 0.00 178.00 178.76 2kkh h ILE 34 N 0.81 1.23 -0.44 -3.56 2.04 -1.53 -0.25 117.51 115.81 2kkh h ILE 34 Ca 0.42 -0.82 -0.02 0.00 1.00 0.00 0.00 64.86 65.44 2kkh h ILE 34 Cb 0.40 0.87 -0.02 0.00 -0.74 0.00 0.00 36.82 37.33 2kkh h ILE 34 CO -0.26 0.29 0.19 0.40 0.00 0.00 0.00 178.15 178.78 2kkh h ILE 35 N 0.63 1.19 -0.29 -0.67 2.04 0.10 -2.45 117.51 118.07 2kkh h ILE 35 Ca 0.15 -0.58 -0.07 0.00 1.00 0.00 0.00 64.86 65.37 2kkh h ILE 35 Cb 0.32 0.76 -0.02 0.00 -0.74 0.00 0.00 36.82 37.14 2kkh h ILE 35 CO 0.00 0.22 -0.11 -0.33 0.00 0.00 0.00 178.15 177.93 2kkh h GLU 36 N 0.57 0.48 -0.86 2.37 5.08 -0.96 -2.60 114.58 118.66 2kkh h GLU 36 Ca 0.15 -0.13 -0.00 0.00 -1.00 0.00 0.00 59.36 58.38 2kkh h GLU 36 Cb 0.16 -0.06 -0.04 0.00 0.50 0.00 0.00 28.75 29.31 2kkh h GLU 36 CO -0.02 0.59 0.53 -0.97 -1.00 0.00 0.00 179.01 178.15 2kkh h ASN 37 N 0.45 1.02 -0.49 1.42 -1.24 -0.58 -1.57 115.58 114.59 2kkh h ASN 37 Ca 0.09 -0.05 -0.02 0.00 0.71 0.00 0.00 56.30 57.03 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 0.77 0.23 0.40 -1.29 0.00 0.00 177.43 177.56 2kkh h ILE 38 N 1.18 1.19 -0.77 2.57 2.04 -1.08 -2.54 117.51 120.09 2kkh h ILE 38 Ca 0.31 -0.56 -0.05 0.00 1.00 0.00 0.00 64.86 65.56 2kkh h ILE 38 Cb -0.07 0.66 -0.03 0.00 -0.74 0.00 0.00 36.82 36.64 2kkh h ILE 38 CO -0.06 0.22 0.29 -0.07 0.00 0.00 0.00 178.15 178.53 2kkh h LEU 39 N 0.64 1.08 -1.13 1.44 4.07 -1.37 -2.49 115.31 117.55 2kkh h LEU 39 Ca 0.17 -0.17 0.06 0.00 0.08 0.00 0.00 57.88 58.01 2kkh h LEU 39 Cb 0.13 -0.28 -0.06 0.00 1.08 0.00 0.00 40.66 41.53 2kkh h LEU 39 CO -0.02 0.97 0.59 0.11 -1.08 0.00 0.00 178.44 179.01 2kkh h LYS 40 N 1.13 1.03 -0.98 1.13 1.57 -0.96 -1.30 116.57 118.19 2kkh h LYS 40 Ca 0.26 -0.06 0.00 0.00 -1.87 0.00 0.00 60.65 58.98 2kkh h LYS 40 Cb 0.23 -0.23 -0.05 0.00 0.08 0.00 0.00 32.23 32.26 2kkh h LYS 40 CO -0.02 0.68 0.62 1.03 -0.57 0.00 0.00 179.45 181.20 2kkh h SER 41 N 1.06 1.15 -4.03 0.86 0.87 -1.04 -3.43 113.55 108.99 2kkh h SER 41 Ca 0.39 -0.05 -0.51 0.00 -1.23 0.00 0.00 61.79 60.38 2kkh h SER 41 Cb 0.16 -0.29 0.08 0.00 -0.44 0.00 0.00 62.40 61.91 2kkh h SER 41 CO -0.14 0.86 0.49 -0.76 -0.53 0.00 0.00 176.83 176.75 2kkh s LEU 42 N -10.07 3.91 -0.34 2.23 1.43 -0.49 -5.01 118.68 110.35 2kkh s LEU 42 Ca -0.13 2.36 -0.08 0.00 -1.03 0.00 0.00 54.13 55.25 2kkh s LEU 42 Cb 0.18 -4.34 0.02 0.00 0.03 0.00 0.00 46.19 42.08 2kkh s LEU 42 CO 0.82 -1.14 0.14 1.51 0.23 0.00 0.00 176.35 177.91 2kkh s ASP 43 N -1.39 5.44 0.00 2.29 -4.77 -1.26 -4.39 116.67 112.59 2kkh s ASP 43 Ca 0.68 -0.90 0.00 0.00 -3.30 0.00 0.00 52.55 49.02 2kkh s ASP 43 Cb -0.30 -1.94 0.00 0.00 -1.09 0.00 0.00 42.92 39.59 2kkh s ASP 43 CO 0.35 -0.30 0.00 0.61 0.70 0.00 0.00 175.17 176.54 2kkh n GLY 44 N 4.91 0.76 3.72 2.12 0.00 -1.26 -4.58 105.19 110.86 2kkh n GLY 44 Ca -0.13 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.47 2kkh n GLY 44 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2kkh s VAL 45 N 0.00 4.49 -0.27 1.61 -7.23 -1.26 -2.48 120.40 115.26 2kkh s VAL 45 Ca 0.00 1.90 -0.10 0.00 -1.81 0.00 0.00 61.98 61.97 2kkh s VAL 45 Cb 0.00 -4.22 -0.13 0.00 0.56 0.00 0.00 36.38 32.59 2kkh s VAL 45 CO 0.00 0.21 -0.32 0.29 -0.31 0.00 0.00 175.10 174.97 2kkh n LYS 46 N 3.40 0.59 -3.61 4.82 4.76 0.11 -4.98 118.16 123.25 2kkh n LYS 46 Ca 0.05 0.23 -0.12 0.00 -2.87 0.00 0.00 58.31 55.60 2kkh n LYS 46 Cb 0.49 -1.48 -0.05 0.00 -1.84 0.00 0.00 35.03 32.15 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 -2.50 1.04 0.15 1.97 -1.05 -1.20 -5.01 118.70 112.10 2kkh s GLU 47 Ca -0.37 -0.49 -0.21 0.00 -0.15 0.00 0.00 54.97 53.75 2kkh s GLU 47 Cb 0.13 0.46 0.06 0.00 -0.44 0.00 0.00 34.13 34.35 2kkh s GLU 47 CO 0.51 -0.39 0.55 1.52 0.95 0.00 0.00 175.26 178.40 2kkh s TYR 48 N -3.13 -0.44 -0.11 4.83 -0.85 -1.26 -0.33 117.35 116.05 2kkh s TYR 48 Ca -0.01 0.20 -0.05 0.00 -0.52 0.00 0.00 57.07 56.68 2kkh s TYR 48 Cb 0.00 0.49 0.05 0.00 0.38 0.00 0.00 41.96 42.88 2kkh s TYR 48 CO -0.07 -0.82 0.26 -1.54 -1.52 0.00 0.00 175.55 171.85 2kkh s SER 49 N -2.77 -0.18 -0.41 -0.18 1.04 -0.54 -5.01 113.70 105.65 2kkh s SER 49 Ca 0.02 0.56 -0.15 0.00 0.48 0.00 0.00 55.95 56.85 2kkh s SER 49 Cb -0.00 0.48 0.02 0.00 0.10 0.00 0.00 66.02 66.62 2kkh s SER 49 CO -0.12 -0.18 0.30 -0.69 0.98 0.00 0.00 173.24 173.53 2kkh s VAL 50 N 1.46 5.25 -0.43 5.02 1.01 -1.26 -2.85 120.40 128.59 2kkh s VAL 50 Ca -0.08 -0.69 -0.08 0.00 0.00 0.00 0.00 61.98 61.14 2kkh s VAL 50 Cb -0.11 -3.94 0.10 0.00 0.00 0.00 0.00 36.38 32.44 2kkh s VAL 50 CO -0.09 -0.33 0.28 -0.63 0.00 0.00 0.00 175.10 174.33 2kkh s ILE 51 N 1.68 3.99 0.07 2.22 1.01 -1.01 -4.94 121.20 124.22 2kkh s ILE 51 Ca 0.05 -1.69 -0.15 0.00 0.00 0.00 0.00 60.65 58.86 2kkh s ILE 51 Cb -0.19 -3.57 -0.19 0.00 0.01 0.00 0.00 42.46 38.51 2kkh s ILE 51 CO 0.10 -0.64 1.23 0.58 0.00 0.00 0.00 174.94 176.21 2kkh h VAL 52 N 6.17 1.31 -0.73 2.92 2.07 -1.95 -0.68 116.25 125.35 2kkh h VAL 52 Ca -0.20 -2.04 0.18 0.00 0.82 0.00 0.00 66.70 65.45 2kkh h VAL 52 Cb 1.07 2.21 -0.04 0.00 -1.52 0.00 0.00 31.29 33.01 2kkh h VAL 52 CO 0.78 0.63 0.50 -0.65 0.02 0.00 0.00 177.57 178.86 2kkh h PRO 53 N 0.35 0.21 -0.06 1.57 0.11 -1.96 -0.06 132.00 132.17 2kkh h PRO 53 Ca -0.08 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 66.02 2kkh h PRO 53 Cb 1.45 -0.05 0.00 0.00 0.11 0.00 0.00 31.00 32.51 2kkh h PRO 53 CO 0.16 0.14 0.00 0.45 -0.21 0.00 0.00 178.00 178.54 2kkh n SER 54 N -4.42 2.13 -3.70 -2.05 2.88 -1.23 -4.98 113.62 102.26 2kkh n SER 54 Ca 0.14 -1.57 -0.28 0.00 -1.33 0.00 0.00 58.87 55.84 2kkh n SER 54 Cb 0.65 -0.03 -0.01 0.00 -0.75 0.00 0.00 64.21 64.07 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 0.66 -3.56 -4.71 -1.46 1.74 -0.04 -4.94 116.66 104.35 2kkh n ARG 55 Ca 0.08 0.45 -0.25 0.00 -0.77 0.00 0.00 57.85 57.36 2kkh n ARG 55 Cb 0.32 -5.19 -0.16 0.00 -1.02 0.00 0.00 32.46 26.41 2kkh n ARG 55 CO 0.00 0.00 0.00 0.99 -1.52 0.00 0.00 177.63 177.10 2kkh s THR 56 N -3.07 1.27 -0.09 0.55 2.01 -0.57 -4.64 115.64 111.10 2kkh s THR 56 Ca 0.54 -0.61 0.04 0.00 0.31 0.00 0.00 61.69 61.97 2kkh s THR 56 Cb -0.29 -1.11 -0.00 0.00 0.01 0.00 0.00 72.50 71.11 2kkh s THR 56 CO 0.67 0.37 -0.23 -0.69 -0.69 0.00 0.00 174.62 174.05 2kkh s VAL 57 N 0.20 1.98 -0.04 3.82 1.01 -1.16 -2.40 120.40 123.80 2kkh s VAL 57 Ca -0.06 -0.98 0.05 0.00 0.00 0.00 0.00 61.98 60.99 2kkh s VAL 57 Cb -0.12 -1.70 -0.01 0.00 0.00 0.00 0.00 36.38 34.55 2kkh s VAL 57 CO 0.02 0.54 -0.20 0.27 0.00 0.00 0.00 175.10 175.74 2kkh s ILE 58 N 0.24 1.63 -0.05 2.22 -4.36 -1.13 -1.40 121.20 118.34 2kkh s ILE 58 Ca -0.15 -0.84 -0.03 0.00 -0.26 0.00 0.00 60.65 59.37 2kkh s ILE 58 Cb -0.17 -1.38 0.02 0.00 1.25 0.00 0.00 42.46 42.18 2kkh s ILE 58 CO 0.07 0.46 0.11 0.54 0.24 0.00 0.00 174.94 176.37 2kkh s VAL 59 N -0.13 -0.02 -0.21 8.37 0.11 -1.21 -1.47 120.40 125.85 2kkh s VAL 59 Ca -0.01 0.06 -0.07 0.00 -2.93 0.00 0.00 61.98 59.03 2kkh s VAL 59 Cb -0.11 -0.18 -0.04 0.00 -1.53 0.00 0.00 36.38 34.52 2kkh s VAL 59 CO 0.02 0.03 0.06 -0.69 -3.33 0.00 0.00 175.10 171.18 2kkh s VAL 60 N 0.44 4.56 0.16 2.04 1.01 0.55 -3.48 120.40 125.67 2kkh s VAL 60 Ca -0.03 -0.11 -0.15 0.00 0.00 0.00 0.00 61.98 61.69 2kkh s VAL 60 Cb -0.05 -3.08 0.02 0.00 0.00 0.00 0.00 36.38 33.28 2kkh s VAL 60 CO -0.02 0.41 0.42 -1.38 0.00 0.00 0.00 175.10 174.53 2kkh s HIS 61 N 0.84 -0.05 -0.26 5.22 -3.43 -1.20 0.06 115.29 116.46 2kkh s HIS 61 Ca 0.03 -0.29 -0.28 0.00 -0.80 0.00 0.00 55.06 53.72 2kkh s HIS 61 Cb -0.14 0.24 0.01 0.00 -1.43 0.00 0.00 32.58 31.26 2kkh s HIS 61 CO 0.02 -0.78 1.00 0.34 -2.00 0.00 0.00 174.74 173.33 2kkh s ASP 62 N -2.86 6.98 0.20 7.38 -1.08 -1.04 -1.01 116.67 125.24 2kkh s ASP 62 Ca 0.08 1.17 -0.11 0.00 -0.52 0.00 0.00 52.55 53.17 2kkh s ASP 62 Cb 0.01 -2.52 0.14 0.00 -1.46 0.00 0.00 42.92 39.09 2kkh s ASP 62 CO -0.06 -0.71 1.85 -1.28 0.52 0.00 0.00 175.17 175.49 2kkh h SER 63 N 7.73 0.85 -0.25 -0.34 0.87 -1.87 0.31 113.55 120.84 2kkh h SER 63 Ca -0.20 -0.05 -0.01 0.00 -1.23 0.00 0.00 61.79 60.29 2kkh h SER 63 Cb 1.07 -0.21 -0.01 0.00 -0.44 0.00 0.00 62.40 62.80 2kkh h SER 63 CO 0.97 0.65 0.12 -0.07 -0.53 0.00 0.00 176.83 177.97 2kkh h LEU 64 N 0.97 0.33 -0.19 2.23 3.38 -2.01 -3.10 115.31 116.92 2kkh h LEU 64 Ca 0.26 -0.13 -0.05 0.00 0.09 0.00 0.00 57.88 58.05 2kkh h LEU 64 Cb -0.05 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 40.61 2kkh h LEU 64 CO -0.05 0.37 -0.07 0.25 0.09 0.00 0.00 178.44 179.03 2kkh h LEU 65 N 0.27 0.39 -7.56 1.67 6.46 -1.88 -3.44 115.31 111.21 2kkh h LEU 65 Ca 0.09 -0.39 -0.21 0.00 -0.12 0.00 0.00 57.88 57.24 2kkh h LEU 65 Cb 0.13 -0.11 -0.28 0.00 -0.73 0.00 0.00 40.66 39.67 2kkh h LEU 65 CO -0.01 0.69 -0.59 -0.51 -0.62 0.00 0.00 178.44 177.41 2kkh s ILE 66 N -4.66 -0.01 0.34 4.05 2.07 0.11 -5.00 121.20 118.09 2kkh s ILE 66 Ca -0.14 0.05 -0.07 0.00 -1.41 0.00 0.00 60.65 59.09 2kkh s ILE 66 Cb 0.06 -0.19 -0.05 0.00 0.13 0.00 0.00 42.46 42.41 2kkh s ILE 66 CO 0.75 0.02 0.64 -0.94 -1.91 0.00 0.00 174.94 173.50 2kkh s SER 67 N 0.38 6.45 0.42 4.50 1.04 -1.23 -3.52 113.70 121.75 2kkh s SER 67 Ca -0.03 0.86 0.15 0.00 0.48 0.00 0.00 55.95 57.41 2kkh s SER 67 Cb -0.04 -2.21 1.03 0.00 0.10 0.00 0.00 66.02 64.90 2kkh s SER 67 CO -0.02 -0.29 1.91 -0.65 0.98 0.00 0.00 173.24 175.17 2kkh h PRO 68 N 1.41 0.43 -0.88 4.02 0.11 -1.93 -1.31 132.00 133.85 2kkh h PRO 68 Ca -0.48 -0.03 0.09 0.00 0.11 0.00 0.00 66.00 65.70 2kkh h PRO 68 Cb 1.19 -0.10 -0.06 0.00 0.11 0.00 0.00 31.00 32.14 2kkh h PRO 68 CO 0.65 0.29 0.57 0.74 -0.21 0.00 0.00 178.00 180.04 2kkh h PHE 69 N 0.45 0.96 -0.55 0.65 0.04 -1.99 -1.02 116.94 115.48 2kkh h PHE 69 Ca 0.38 0.03 -0.02 0.00 2.80 0.00 0.00 57.97 61.15 2kkh h PHE 69 Cb 0.84 -0.31 -0.02 0.00 2.20 0.00 0.00 35.95 38.66 2kkh h PHE 69 CO -0.00 0.46 0.25 0.37 -0.60 0.00 0.00 178.31 178.79 2kkh h GLN 70 N 0.91 0.80 -0.42 1.51 5.75 -1.63 0.24 115.11 122.28 2kkh h GLN 70 Ca 0.40 -0.13 -0.04 0.00 -0.15 0.00 0.00 58.65 58.74 2kkh h GLN 70 Cb 0.35 -0.14 -0.02 0.00 1.07 0.00 0.00 27.48 28.74 2kkh h GLN 70 CO -0.17 0.67 0.12 0.82 -2.65 0.00 0.00 178.83 177.63 2kkh h ILE 71 N 0.74 1.22 -0.54 2.39 2.04 -1.30 -0.68 117.51 121.38 2kkh h ILE 71 Ca 0.19 -0.74 -0.09 0.00 1.00 0.00 0.00 64.86 65.21 2kkh h ILE 71 Cb 0.14 0.92 -0.02 0.00 -0.74 0.00 0.00 36.82 37.12 2kkh h ILE 71 CO -0.02 0.26 -0.03 0.00 0.00 0.00 0.00 178.15 178.36 2kkh h ALA 72 N 0.97 0.73 -0.54 1.87 0.00 -1.02 -2.73 119.26 118.54 2kkh h ALA 72 Ca 0.13 -0.31 -0.02 0.00 0.00 0.00 0.00 54.91 54.71 2kkh h ALA 72 Cb 0.28 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 2kkh h ALA 72 CO -0.00 0.58 0.27 -0.22 0.00 0.00 0.00 179.25 179.87 2kkh h LYS 73 N 0.84 0.77 -0.57 0.00 3.64 -0.35 -1.11 116.57 119.80 2kkh h LYS 73 Ca 0.15 -0.11 0.06 0.00 -1.27 0.00 0.00 60.65 59.48 2kkh h LYS 73 Cb 0.58 -0.14 -0.05 0.00 -0.41 0.00 0.00 32.23 32.20 2kkh h LYS 73 CO 0.03 0.63 0.29 0.00 -2.27 0.00 0.00 179.45 178.13 2kkh h ALA 74 N 1.11 0.74 -0.59 5.00 0.00 -0.98 0.48 119.26 125.01 2kkh h ALA 74 Ca 0.19 0.03 -0.07 0.00 0.00 0.00 0.00 54.91 55.06 2kkh h ALA 74 Cb 0.10 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.80 2kkh h ALA 74 CO -0.03 -0.06 0.10 -0.07 0.00 0.00 0.00 179.25 179.19 2kkh h LEU 75 N 0.54 0.93 -0.86 0.00 3.38 -1.18 -2.90 115.31 115.21 2kkh h LEU 75 Ca 0.26 -0.26 -0.04 0.00 0.09 0.00 0.00 57.88 57.94 2kkh h LEU 75 Cb 0.19 -0.25 -0.04 0.00 0.09 0.00 0.00 40.66 40.65 2kkh h LEU 75 CO -0.19 0.95 0.36 0.78 0.09 0.00 0.00 178.44 180.42 2kkh h ASN 76 N 0.87 1.08 -0.49 -0.43 2.35 -0.44 -1.94 115.58 116.59 2kkh h ASN 76 Ca 0.18 -0.15 0.14 0.00 -0.55 0.00 0.00 56.30 55.92 2kkh h ASN 76 Cb 0.41 -0.28 -0.02 0.00 0.05 0.00 0.00 38.32 38.48 2kkh h ASN 76 CO 0.01 0.93 0.62 -0.33 -1.65 0.00 0.00 177.43 177.02 2kkh h GLU 77 N 1.16 0.00 -1.14 0.81 4.39 -0.71 0.33 114.58 119.43 2kkh h GLU 77 Ca 0.27 0.00 -0.09 0.00 0.34 0.00 0.00 59.36 59.88 2kkh h GLU 77 Cb 0.16 0.00 -0.05 0.00 -0.10 0.00 0.00 28.75 28.76 2kkh h GLU 77 CO -0.03 0.00 0.11 0.00 -1.16 0.00 0.00 179.01 177.93 2kkh n ALA 78 N -2.24 3.24 -2.23 3.43 0.00 -0.73 -4.75 120.51 117.22 2kkh n ALA 78 Ca 0.10 -0.49 -0.19 0.00 0.00 0.00 0.00 53.44 52.85 2kkh n ALA 78 Cb 0.81 -1.08 -0.02 0.00 0.00 0.00 0.00 19.45 19.15 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 0.37 -1.72 -2.01 0.00 1.74 0.11 -4.97 116.66 110.19 2kkh n ARG 79 Ca 0.10 0.97 -0.08 0.00 -0.77 0.00 0.00 57.85 58.07 2kkh n ARG 79 Cb 0.67 -5.57 0.01 0.00 -1.02 0.00 0.00 32.46 26.55 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 -2.83 0.00 -3.21 0.55 4.32 -0.75 -5.07 117.00 110.01 2kkh n LEU 80 Ca -0.22 -0.98 -0.23 0.00 -0.02 0.00 0.00 56.01 54.56 2kkh n LEU 80 Cb 0.66 -0.09 -0.06 0.00 -1.62 0.00 0.00 43.42 42.31 2kkh n LEU 80 CO 0.27 -0.48 -0.20 -1.84 -1.22 0.00 0.00 177.39 173.92 2kkh n GLU 81 N -1.24 1.21 -3.30 3.23 0.28 -1.26 -4.62 120.64 114.94 2kkh n GLU 81 Ca 0.03 -3.58 -0.34 0.00 -0.16 0.00 0.00 57.16 53.11 2kkh n GLU 81 Cb 0.22 -1.56 -0.06 0.00 1.43 0.00 0.00 31.44 31.48 2kkh n GLU 81 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 2kkh s ALA 82 N -1.83 3.51 0.23 -1.84 0.00 -1.26 -3.79 121.76 116.78 2kkh s ALA 82 Ca 0.38 -0.10 -0.11 0.00 0.00 0.00 0.00 51.96 52.12 2kkh s ALA 82 Cb 0.22 -2.58 -0.01 0.00 0.00 0.00 0.00 23.12 20.75 2kkh s ALA 82 CO -0.09 0.43 0.42 0.54 0.00 0.00 0.00 175.76 177.06 2kkh s ASN 83 N -2.00 -0.05 -0.47 0.00 4.22 -0.95 -4.85 114.94 110.84 2kkh s ASN 83 Ca 0.44 -0.96 -0.13 0.00 -2.14 0.00 0.00 52.86 50.07 2kkh s ASN 83 Cb -0.13 0.54 0.08 0.00 1.28 0.00 0.00 41.25 43.03 2kkh s ASN 83 CO 0.20 -1.07 0.37 -0.69 -2.04 0.00 0.00 177.10 173.86 2kkh s VAL 84 N -4.02 4.87 0.52 3.54 1.01 -1.26 -0.38 120.40 124.67 2kkh s VAL 84 Ca 0.23 -1.26 0.00 0.00 0.00 0.00 0.00 61.98 60.95 2kkh s VAL 84 Cb 0.01 -3.98 0.00 0.00 0.00 0.00 0.00 36.38 32.41 2kkh s VAL 84 CO 0.08 -0.61 0.00 -1.14 0.00 0.00 0.00 175.10 173.43 2kkh n ARG 85 N 5.11 -4.42 -3.77 2.72 0.63 -1.18 -4.89 116.66 110.86 2kkh n ARG 85 Ca -0.12 3.30 -0.35 0.00 -0.92 0.00 0.00 57.85 59.77 2kkh n ARG 85 Cb 0.43 -3.81 -0.09 0.00 0.45 0.00 0.00 32.46 29.44 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 -3.69 5.26 0.00 5.15 1.01 -1.26 -4.92 120.40 121.94 2kkh s VAL 86 Ca 0.00 0.14 0.00 0.00 0.00 0.00 0.00 61.98 62.12 2kkh s VAL 86 Cb 0.00 -3.41 0.00 0.00 0.00 0.00 0.00 36.38 32.97 2kkh s VAL 86 CO 0.00 0.42 0.00 -3.20 0.00 0.00 0.00 175.10 172.32 2kkh n ASN 87 N 3.70 0.00 -4.73 3.32 5.15 -1.26 -4.79 115.26 116.65 2kkh n ASN 87 Ca -0.16 0.00 -0.39 0.00 -0.60 0.00 0.00 54.58 53.43 2kkh n ASN 87 Cb 0.52 0.00 -0.05 0.00 -0.53 0.00 0.00 39.78 39.72 2kkh n ASN 87 CO 0.00 0.00 0.00 -0.83 1.40 0.00 0.00 177.26 177.83 2kkh s GLY 88 N 0.00 2.61 -0.13 8.20 0.00 -1.26 -5.04 107.32 111.71 2kkh s GLY 88 Ca 0.00 0.09 -0.26 0.00 0.00 0.00 0.00 44.72 44.55 2kkh s GLY 88 CO 0.00 1.03 0.84 1.85 0.00 0.00 0.00 173.10 176.82 2kkh s GLU 89 N 0.46 4.36 -0.19 2.90 2.12 -1.26 -5.04 118.70 122.05 2kkh s GLU 89 Ca 0.35 1.07 -0.02 0.00 0.36 0.00 0.00 54.97 56.74 2kkh s GLU 89 Cb -0.18 -3.54 -0.00 0.00 0.26 0.00 0.00 34.13 30.67 2kkh s GLU 89 CO 0.18 -0.23 -0.11 0.99 -0.54 0.00 0.00 175.26 175.55 2kkh s THR 90 N 1.80 2.90 0.00 -1.70 2.01 -1.26 -5.09 115.64 114.30 2kkh s THR 90 Ca 0.41 -0.66 0.00 0.00 0.31 0.00 0.00 61.69 61.74 2kkh s THR 90 Cb -0.17 -2.28 0.00 0.00 0.01 0.00 0.00 72.50 70.06 2kkh s THR 90 CO 0.15 0.47 0.00 -0.24 -0.69 0.00 0.00 174.62 174.32 2kkh n SER 91 N 4.57 0.00 -4.12 3.53 2.88 -1.26 -4.85 113.62 114.36 2kkh n SER 91 Ca -0.19 0.00 -0.43 0.00 -1.33 0.00 0.00 58.87 56.92 2kkh n SER 91 Cb 0.51 0.00 -0.01 0.00 -0.75 0.00 0.00 64.21 63.96 2kkh n SER 91 CO 0.00 0.00 0.00 0.49 -1.23 0.00 0.00 175.04 174.30 2kkh n PHE 92 N 0.00 -1.37 -0.26 0.66 3.72 -1.26 -4.83 117.46 114.12 2kkh n PHE 92 Ca 0.00 0.19 -0.06 0.00 -0.05 0.00 0.00 57.45 57.53 2kkh n PHE 92 Cb 0.00 -2.81 0.05 0.00 -0.94 0.00 0.00 39.48 35.78 2kkh n PHE 92 CO 0.00 0.00 0.00 0.87 -0.05 0.00 0.00 176.76 177.58 2kkh h LYS 93 N -2.45 1.10 -1.94 -1.08 1.57 -2.03 -3.48 116.57 108.25 2kkh h LYS 93 Ca -0.70 -0.21 0.21 0.00 -1.87 0.00 0.00 60.65 58.08 2kkh h LYS 93 Cb 1.40 -0.17 -0.06 0.00 0.08 0.00 0.00 32.23 33.48 2kkh h LYS 93 CO 0.56 0.91 -0.36 0.09 -0.57 0.00 0.00 179.45 180.09 2kkh n ASN 94 N -4.32 -4.71 -0.45 0.86 5.03 -1.26 -4.89 115.26 105.51 2kkh n ASN 94 Ca 0.06 0.40 0.04 0.00 0.87 0.00 0.00 54.58 55.95 2kkh n ASN 94 Cb 0.19 -2.83 -0.01 0.00 -1.02 0.00 0.00 39.78 36.11 2kkh n ASN 94 CO 0.00 0.00 0.00 0.29 -1.83 0.00 0.00 177.26 175.72 2kkh n LYS 95 N -2.78 -0.62 0.00 3.52 4.76 -1.26 -5.29 118.16 116.49 2kkh n LYS 95 Ca -0.00 0.41 0.06 0.00 -2.87 0.00 0.00 58.31 55.91 2kkh n LYS 95 Cb 0.59 -0.75 0.37 0.00 -1.84 0.00 0.00 35.03 33.40 2kkh n LYS 95 CO 0.00 0.00 0.00 -2.67 -1.37 0.00 0.00 177.40 173.36