#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 -0.61 -3.74 0.00 4.32 -1.26 -4.16 117.00 111.56 2kkh n LEU 3 Ca 0.00 1.40 -0.42 0.00 -0.02 0.00 0.00 56.01 56.98 2kkh n LEU 3 Cb 0.00 -3.67 0.00 0.00 -1.62 0.00 0.00 43.42 38.13 2kkh n LEU 3 CO 0.00 -2.06 2.06 0.00 -1.22 0.00 0.00 177.39 176.18 2kkh n GLN 4 N -3.61 4.02 -0.41 3.23 10.64 -1.26 -4.60 117.38 125.39 2kkh n GLN 4 Ca -0.03 -3.57 0.11 0.00 -1.83 0.00 0.00 57.00 51.69 2kkh n GLN 4 Cb 0.62 -2.80 0.32 0.00 -0.86 0.00 0.00 30.24 27.53 2kkh n GLN 4 CO 0.00 0.00 0.00 0.09 -1.83 0.00 0.00 177.06 175.32 2kkh n ASN 5 N 2.96 3.99 0.00 2.61 3.02 -1.26 -4.91 115.26 121.68 2kkh n ASN 5 Ca 0.47 -2.08 0.00 0.00 -0.03 0.00 0.00 54.58 52.94 2kkh n ASN 5 Cb 0.32 -0.50 0.00 0.00 -0.61 0.00 0.00 39.78 38.99 2kkh n ASN 5 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 2kkh n LYS 6 N 1.51 -1.78 0.24 3.52 5.02 -1.26 -4.73 118.16 120.68 2kkh n LYS 6 Ca 0.24 0.36 0.14 0.00 -2.02 0.00 0.00 58.31 57.03 2kkh n LYS 6 Cb 0.65 -4.44 0.42 0.00 -0.02 0.00 0.00 35.03 31.64 2kkh n LYS 6 CO 0.00 0.00 0.00 0.93 -0.52 0.00 0.00 177.40 177.81 2kkh h GLU 7 N 0.00 0.00 0.00 1.97 5.08 -1.90 -2.90 114.58 116.83 2kkh h GLU 7 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 2kkh h GLU 7 Cb 0.72 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.97 2kkh h GLU 7 CO 0.00 0.03 0.00 0.93 -1.00 0.00 0.00 179.01 178.97 2kkh h GLU 8 N 0.00 0.00 -0.32 2.33 3.07 -1.91 -3.06 114.58 114.69 2kkh h GLU 8 Ca -0.00 0.00 0.02 0.00 -0.50 0.00 0.00 59.36 58.88 2kkh h GLU 8 Cb 0.77 0.00 -0.03 0.00 -0.84 0.00 0.00 28.75 28.65 2kkh h GLU 8 CO 0.00 0.00 0.16 1.49 -1.40 0.00 0.00 179.01 179.26 2kkh h GLU 9 N 0.00 0.32 -4.23 2.33 4.81 -1.90 -3.36 114.58 112.55 2kkh h GLU 9 Ca 0.00 -0.02 -0.74 0.00 -0.13 0.00 0.00 59.36 58.47 2kkh h GLU 9 Cb 0.39 -0.07 -0.25 0.00 0.63 0.00 0.00 28.75 29.45 2kkh h GLU 9 CO 0.00 0.21 -0.31 0.15 -0.73 0.00 0.00 179.01 178.33 2kkh s LYS 10 N -6.16 2.85 0.15 1.92 -0.14 -1.16 -4.93 119.74 112.27 2kkh s LYS 10 Ca -0.13 -1.59 -0.13 0.00 -1.36 0.00 0.00 55.97 52.76 2kkh s LYS 10 Cb 0.11 -4.12 0.03 0.00 -1.68 0.00 0.00 37.83 32.16 2kkh s LYS 10 CO 0.71 -1.18 1.63 0.87 -0.76 0.00 0.00 175.35 176.62 2kkh h LYS 11 N 8.71 0.85 -6.69 1.68 1.79 -1.81 -3.43 116.57 117.67 2kkh h LYS 11 Ca -0.27 -0.24 -0.52 0.00 -2.18 0.00 0.00 60.65 57.44 2kkh h LYS 11 Cb 1.10 -0.09 0.04 0.00 -1.58 0.00 0.00 32.23 31.69 2kkh h LYS 11 CO 0.93 0.85 0.67 0.21 -1.08 0.00 0.00 179.45 181.02 2kkh s LYS 12 N -5.15 4.37 0.22 3.15 2.20 -1.26 -5.00 119.74 118.27 2kkh s LYS 12 Ca -0.13 2.09 -0.24 0.00 -0.36 0.00 0.00 55.97 57.34 2kkh s LYS 12 Cb 0.12 -3.18 -0.08 0.00 -1.51 0.00 0.00 37.83 33.17 2kkh s LYS 12 CO 0.81 -0.27 0.79 0.14 -0.36 0.00 0.00 175.35 176.46 2kkh s VAL 13 N 0.08 4.40 0.26 4.02 -7.23 -1.26 -5.02 120.40 115.65 2kkh s VAL 13 Ca 0.57 1.58 -0.30 0.00 -1.81 0.00 0.00 61.98 62.03 2kkh s VAL 13 Cb -0.37 -4.02 -0.10 0.00 0.56 0.00 0.00 36.38 32.45 2kkh s VAL 13 CO 0.39 0.34 1.29 -0.54 -0.31 0.00 0.00 175.10 176.27 2kkh s LYS 14 N -1.62 4.40 0.00 4.82 1.02 -1.26 -5.03 119.74 122.07 2kkh s LYS 14 Ca 0.41 2.10 0.00 0.00 0.02 0.00 0.00 55.97 58.50 2kkh s LYS 14 Cb -0.20 -3.14 0.00 0.00 -0.52 0.00 0.00 37.83 33.97 2kkh s LYS 14 CO 0.24 -0.19 0.00 1.63 -0.92 0.00 0.00 175.35 176.12 2kkh n LYS 15 N 1.76 2.96 -2.22 1.68 5.02 -1.26 -4.93 118.16 121.17 2kkh n LYS 15 Ca 0.03 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.32 2kkh n LYS 15 Cb 0.42 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.43 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 -4.98 -4.29 -0.35 4.32 -1.26 -4.96 117.00 105.48 2kkh n LEU 16 Ca 0.00 2.50 -0.35 0.00 -0.02 0.00 0.00 56.01 58.14 2kkh n LEU 16 Cb 0.00 -2.84 -0.14 0.00 -1.62 0.00 0.00 43.42 38.83 2kkh n LEU 16 CO 0.00 -2.40 -0.36 -1.58 -1.22 0.00 0.00 177.39 171.83 2kkh s GLN 17 N -0.45 3.19 0.20 3.23 2.00 0.10 -4.91 119.66 123.03 2kkh s GLN 17 Ca 0.00 -0.75 -0.30 0.00 -2.00 0.00 0.00 55.36 52.31 2kkh s GLN 17 Cb 0.00 -3.09 -0.08 0.00 0.80 0.00 0.00 33.01 30.64 2kkh s GLN 17 CO 0.00 -0.30 0.99 0.15 -0.50 0.00 0.00 175.29 175.63 2kkh s LYS 18 N 1.45 4.75 0.02 1.67 1.02 -1.26 -3.57 119.74 123.82 2kkh s LYS 18 Ca 0.04 1.55 -0.14 0.00 0.02 0.00 0.00 55.97 57.43 2kkh s LYS 18 Cb -0.15 -3.30 0.02 0.00 -0.52 0.00 0.00 37.83 33.88 2kkh s LYS 18 CO -0.02 0.33 0.31 -1.54 -0.92 0.00 0.00 175.35 173.51 2kkh s SER 19 N -0.65 -0.15 -0.15 2.83 1.04 -1.24 -5.07 113.70 110.31 2kkh s SER 19 Ca 0.44 -0.06 -0.02 0.00 0.48 0.00 0.00 55.95 56.79 2kkh s SER 19 Cb -0.26 0.34 -0.02 0.00 0.10 0.00 0.00 66.02 66.17 2kkh s SER 19 CO 0.33 -0.54 -0.08 -0.31 0.98 0.00 0.00 173.24 173.62 2kkh s TYR 20 N -1.98 2.91 -0.35 5.02 2.02 -1.26 -3.54 117.35 120.18 2kkh s TYR 20 Ca -0.09 -0.54 -0.03 0.00 -0.37 0.00 0.00 57.07 56.03 2kkh s TYR 20 Cb -0.03 -1.92 0.07 0.00 -0.40 0.00 0.00 41.96 39.68 2kkh s TYR 20 CO 0.00 -0.18 0.09 -0.06 -1.57 0.00 0.00 175.55 173.83 2kkh s PHE 21 N 0.50 3.36 -0.30 2.71 0.40 -0.93 -2.72 117.98 121.00 2kkh s PHE 21 Ca -0.06 -1.92 -0.24 0.00 -0.60 0.00 0.00 56.93 54.10 2kkh s PHE 21 Cb -0.15 -2.52 0.00 0.00 0.51 0.00 0.00 43.02 40.87 2kkh s PHE 21 CO 0.03 -0.84 0.81 0.34 0.70 0.00 0.00 175.22 176.27 2kkh s ASP 22 N 1.49 6.70 -0.09 1.36 -1.08 0.89 -3.52 116.67 122.42 2kkh s ASP 22 Ca -0.00 0.73 0.04 0.00 -0.52 0.00 0.00 52.55 52.80 2kkh s ASP 22 Cb -0.21 -2.42 -0.00 0.00 -1.46 0.00 0.00 42.92 38.83 2kkh s ASP 22 CO -0.01 -0.63 -0.24 0.54 0.52 0.00 0.00 175.17 175.36 2kkh s VAL 23 N 3.00 2.02 -0.03 1.11 0.11 -1.26 -0.79 120.40 124.56 2kkh s VAL 23 Ca 0.34 -1.01 0.16 0.00 -2.93 0.00 0.00 61.98 58.54 2kkh s VAL 23 Cb -0.14 -1.74 -0.25 0.00 -1.53 0.00 0.00 36.38 32.72 2kkh s VAL 23 CO 0.12 0.55 0.34 0.18 -3.33 0.00 0.00 175.10 172.97 2kkh n LEU 24 N 3.40 0.00 -1.06 2.54 4.77 -1.18 -4.43 117.00 121.04 2kkh n LEU 24 Ca -0.19 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.79 2kkh n LEU 24 Cb 0.53 0.02 0.00 0.00 -2.33 0.00 0.00 43.42 41.64 2kkh n LEU 24 CO 0.27 0.02 0.54 0.61 -1.33 0.00 0.00 177.39 177.51 2kkh n GLY 25 N 1.60 2.00 3.68 -0.72 0.00 -1.26 -4.84 105.19 105.65 2kkh n GLY 25 Ca -0.04 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.57 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 0.03 4.91 -0.09 -0.61 2.07 -1.26 -4.42 121.20 121.83 2kkh s ILE 26 Ca 0.00 1.59 -0.14 0.00 -1.41 0.00 0.00 60.65 60.69 2kkh s ILE 26 Cb 0.00 -4.12 -0.05 0.00 0.13 0.00 0.00 42.46 38.42 2kkh s ILE 26 CO 0.00 0.07 0.36 0.00 -1.91 0.00 0.00 174.94 173.45 2kkh n THR 29 N 0.00 0.00 1.12 0.00 -2.24 -1.26 -4.71 114.28 107.19 2kkh n THR 29 Ca 0.00 -0.24 0.12 0.00 -2.27 0.00 0.00 64.05 61.66 2kkh n THR 29 Cb 0.00 1.49 0.61 0.00 -2.10 0.00 0.00 70.33 70.32 2kkh n THR 29 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 2kkh n SER 30 N -0.03 0.00 -0.16 3.42 3.41 -1.26 -2.71 113.62 116.29 2kkh n SER 30 Ca 0.00 0.01 0.14 0.00 -0.26 0.00 0.00 58.87 58.76 2kkh n SER 30 Cb 0.12 -0.31 0.74 0.00 -0.26 0.00 0.00 64.21 64.50 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 -1.31 1.22 -0.33 4.33 -0.58 -1.26 -4.25 120.64 118.45 2kkh n GLU 31 Ca 0.11 -0.31 -0.08 0.00 -0.42 0.00 0.00 57.16 56.45 2kkh n GLU 31 Cb 0.21 -1.45 -0.05 0.00 -0.57 0.00 0.00 31.44 29.57 2kkh n GLU 31 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 2kkh h VAL 32 N 0.73 0.02 -0.95 2.62 2.07 -1.88 0.36 116.25 119.22 2kkh h VAL 32 Ca 0.00 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.59 2kkh h VAL 32 Cb 0.16 0.02 -0.06 0.00 -1.52 0.00 0.00 31.29 29.88 2kkh h VAL 32 CO 0.00 0.00 0.62 1.55 0.02 0.00 0.00 177.57 179.76 2kkh h PRO 33 N -0.09 1.06 -0.50 1.57 0.13 -1.89 -1.79 132.00 130.49 2kkh h PRO 33 Ca 0.20 -0.06 -0.05 0.00 -0.87 0.00 0.00 66.00 65.22 2kkh h PRO 33 Cb 0.51 -0.24 -0.02 0.00 0.13 0.00 0.00 31.00 31.38 2kkh h PRO 33 CO -0.86 0.70 0.13 0.82 -0.23 0.00 0.00 178.00 178.56 2kkh h ILE 34 N 1.09 1.24 -0.48 -3.56 2.04 -0.77 0.55 117.51 117.61 2kkh h ILE 34 Ca 0.41 -0.82 -0.02 0.00 1.00 0.00 0.00 64.86 65.44 2kkh h ILE 34 Cb 0.20 0.82 -0.02 0.00 -0.74 0.00 0.00 36.82 37.09 2kkh h ILE 34 CO -0.16 0.30 0.24 0.40 0.00 0.00 0.00 178.15 178.92 2kkh h ILE 35 N 0.68 1.19 -0.13 -0.67 2.04 0.20 -1.98 117.51 118.83 2kkh h ILE 35 Ca 0.16 -0.52 -0.10 0.00 1.00 0.00 0.00 64.86 65.40 2kkh h ILE 35 Cb 0.31 0.64 -0.01 0.00 -0.74 0.00 0.00 36.82 37.02 2kkh h ILE 35 CO -0.00 0.20 -0.37 -0.33 0.00 0.00 0.00 178.15 177.65 2kkh h GLU 36 N 0.63 0.28 -0.73 2.37 5.08 -1.19 -2.93 114.58 118.10 2kkh h GLU 36 Ca 0.17 -0.12 -0.05 0.00 -1.00 0.00 0.00 59.36 58.35 2kkh h GLU 36 Cb 0.11 -0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.32 2kkh h GLU 36 CO -0.02 0.62 0.26 -0.97 -1.00 0.00 0.00 179.01 177.90 2kkh h ASN 37 N 0.24 1.03 -0.31 1.42 -0.73 -0.38 -0.72 115.58 116.13 2kkh h ASN 37 Ca 0.03 -0.17 -0.01 0.00 1.87 0.00 0.00 56.30 58.01 2kkh h ASN 37 Cb 0.76 -0.27 -0.01 0.00 0.27 0.00 0.00 38.32 39.07 2kkh h ASN 37 CO 0.06 0.93 0.14 0.40 -0.37 0.00 0.00 177.43 178.59 2kkh h ILE 38 N 1.07 1.16 -0.61 2.57 2.04 -1.18 -2.14 117.51 120.42 2kkh h ILE 38 Ca 0.24 -0.47 -0.08 0.00 1.00 0.00 0.00 64.86 65.56 2kkh h ILE 38 Cb 0.25 0.91 -0.02 0.00 -0.74 0.00 0.00 36.82 37.21 2kkh h ILE 38 CO -0.02 0.17 0.08 -0.07 0.00 0.00 0.00 178.15 178.31 2kkh h LEU 39 N 0.36 0.96 -1.04 1.44 4.07 -1.46 -2.65 115.31 117.00 2kkh h LEU 39 Ca 0.10 -0.23 0.06 0.00 0.08 0.00 0.00 57.88 57.90 2kkh h LEU 39 Cb 0.14 -0.26 -0.07 0.00 1.08 0.00 0.00 40.66 41.55 2kkh h LEU 39 CO -0.01 0.97 0.64 0.50 -1.08 0.00 0.00 178.44 179.46 2kkh h LYS 40 N 0.94 1.12 -0.81 1.13 3.64 -0.81 -1.34 116.57 120.45 2kkh h LYS 40 Ca 0.19 -0.07 -0.02 0.00 -1.27 0.00 0.00 60.65 59.48 2kkh h LYS 40 Cb 0.44 -0.25 -0.04 0.00 -0.41 0.00 0.00 32.23 31.97 2kkh h LYS 40 CO 0.01 0.74 0.43 1.03 -2.27 0.00 0.00 179.45 179.39 2kkh h SER 41 N 1.16 1.02 -3.98 4.20 0.87 -1.04 -3.43 113.55 112.36 2kkh h SER 41 Ca 0.43 -0.11 -0.52 0.00 -1.23 0.00 0.00 61.79 60.35 2kkh h SER 41 Cb 0.17 -0.26 0.09 0.00 -0.44 0.00 0.00 62.40 61.95 2kkh h SER 41 CO -0.17 0.84 0.58 -0.76 -0.53 0.00 0.00 176.83 176.79 2kkh s LEU 42 N -9.90 4.10 0.05 2.23 1.43 -0.51 -5.02 118.68 111.06 2kkh s LEU 42 Ca -0.13 2.58 -0.01 0.00 -1.03 0.00 0.00 54.13 55.54 2kkh s LEU 42 Cb 0.16 -4.06 -0.04 0.00 0.03 0.00 0.00 46.19 42.28 2kkh s LEU 42 CO 0.82 -1.00 0.22 -1.81 0.23 0.00 0.00 176.35 174.81 2kkh s ASP 43 N -0.94 6.37 0.00 2.29 1.01 -1.26 -4.32 116.67 119.82 2kkh s ASP 43 Ca 0.61 0.31 0.00 0.00 0.71 0.00 0.00 52.55 54.18 2kkh s ASP 43 Cb -0.36 -1.98 0.00 0.00 1.01 0.00 0.00 42.92 41.59 2kkh s ASP 43 CO 0.45 0.18 0.00 0.61 0.21 0.00 0.00 175.17 176.62 2kkh n GLY 44 N 0.42 3.38 3.73 0.21 0.00 -1.26 -4.49 105.19 107.18 2kkh n GLY 44 Ca -0.06 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.54 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 -2.89 3.10 -0.25 1.61 -7.23 -1.26 -3.39 120.40 110.09 2kkh s VAL 45 Ca 0.00 0.84 -0.16 0.00 -1.81 0.00 0.00 61.98 60.85 2kkh s VAL 45 Cb 0.00 -3.53 -0.13 0.00 0.56 0.00 0.00 36.38 33.27 2kkh s VAL 45 CO 0.00 0.09 -0.22 0.29 -0.31 0.00 0.00 175.10 174.95 2kkh n LYS 46 N 3.40 0.58 -3.57 4.82 4.76 0.83 -4.98 118.16 124.00 2kkh n LYS 46 Ca 0.10 0.34 -0.11 0.00 -2.87 0.00 0.00 58.31 55.77 2kkh n LYS 46 Cb 0.42 -1.55 -0.03 0.00 -1.84 0.00 0.00 35.03 32.02 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 -2.49 1.23 0.15 1.97 -1.05 -1.19 -5.02 118.70 112.30 2kkh s GLU 47 Ca -0.36 -0.64 -0.22 0.00 -0.15 0.00 0.00 54.97 53.60 2kkh s GLU 47 Cb 0.12 0.53 0.06 0.00 -0.44 0.00 0.00 34.13 34.40 2kkh s GLU 47 CO 0.51 -0.52 0.55 1.52 0.95 0.00 0.00 175.26 178.27 2kkh s TYR 48 N -3.80 -0.46 -0.06 4.83 -0.85 -1.26 0.06 117.35 115.81 2kkh s TYR 48 Ca 0.03 0.25 -0.04 0.00 -0.52 0.00 0.00 57.07 56.79 2kkh s TYR 48 Cb -0.00 0.48 0.02 0.00 0.38 0.00 0.00 41.96 42.84 2kkh s TYR 48 CO -0.10 -0.81 0.14 0.45 -1.52 0.00 0.00 175.55 173.71 2kkh s SER 49 N -2.72 -0.13 -0.37 -0.18 0.15 -0.04 -5.00 113.70 105.42 2kkh s SER 49 Ca 0.01 0.28 -0.12 0.00 0.70 0.00 0.00 55.95 56.82 2kkh s SER 49 Cb -0.00 0.24 0.02 0.00 -1.71 0.00 0.00 66.02 64.57 2kkh s SER 49 CO -0.12 -0.08 0.22 -0.69 1.20 0.00 0.00 173.24 173.77 2kkh s VAL 50 N 0.44 4.81 -0.42 4.45 1.01 -1.26 -2.51 120.40 126.93 2kkh s VAL 50 Ca -0.03 -0.68 -0.15 0.00 0.00 0.00 0.00 61.98 61.12 2kkh s VAL 50 Cb -0.04 -3.62 0.03 0.00 0.00 0.00 0.00 36.38 32.74 2kkh s VAL 50 CO -0.02 -0.18 0.31 -0.63 0.00 0.00 0.00 175.10 174.58 2kkh s ILE 51 N 1.61 5.25 0.02 2.22 1.01 -1.08 -4.95 121.20 125.29 2kkh s ILE 51 Ca 0.04 -0.69 -0.18 0.00 0.00 0.00 0.00 60.65 59.81 2kkh s ILE 51 Cb -0.19 -3.95 -0.22 0.00 0.01 0.00 0.00 42.46 38.11 2kkh s ILE 51 CO 0.08 -0.34 1.14 0.58 0.00 0.00 0.00 174.94 176.40 2kkh h VAL 52 N 5.65 1.39 0.00 2.92 2.07 -1.96 -1.19 116.25 125.12 2kkh h VAL 52 Ca -0.27 -2.05 0.00 0.00 0.82 0.00 0.00 66.70 65.19 2kkh h VAL 52 Cb 1.12 2.47 0.00 0.00 -1.52 0.00 0.00 31.29 33.36 2kkh h VAL 52 CO 0.75 0.61 0.00 1.55 0.02 0.00 0.00 177.57 180.50 2kkh h PRO 53 N 0.03 0.00 -0.02 1.57 0.13 -1.96 -2.68 132.00 129.06 2kkh h PRO 53 Ca -0.08 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.05 2kkh h PRO 53 Cb 1.34 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.47 2kkh h PRO 53 CO 0.13 0.00 0.00 -1.13 -0.23 0.00 0.00 178.00 176.77 2kkh n SER 54 N -2.48 1.47 -1.60 1.44 3.41 -1.23 -4.97 113.62 109.65 2kkh n SER 54 Ca 0.01 -1.32 -0.03 0.00 -0.26 0.00 0.00 58.87 57.27 2kkh n SER 54 Cb 0.22 -0.01 -0.01 0.00 -0.26 0.00 0.00 64.21 64.14 2kkh n SER 54 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 2kkh n ARG 55 N 0.08 -1.71 -4.59 4.33 1.74 -0.47 -4.86 116.66 111.18 2kkh n ARG 55 Ca 0.02 0.17 -0.34 0.00 -0.77 0.00 0.00 57.85 56.93 2kkh n ARG 55 Cb 0.12 -4.39 -0.12 0.00 -1.02 0.00 0.00 32.46 27.05 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 -1.58 3.62 -0.15 0.55 2.01 -1.09 -4.51 115.64 114.48 2kkh s THR 56 Ca 0.00 -0.48 -0.03 0.00 0.31 0.00 0.00 61.69 61.49 2kkh s THR 56 Cb 0.00 -2.52 -0.03 0.00 0.01 0.00 0.00 72.50 69.96 2kkh s THR 56 CO 0.00 0.55 -0.05 -0.69 -0.69 0.00 0.00 174.62 173.74 2kkh s VAL 57 N -0.19 3.79 -0.09 3.82 1.01 -1.23 -2.64 120.40 124.87 2kkh s VAL 57 Ca 0.02 -0.40 0.04 0.00 0.00 0.00 0.00 61.98 61.65 2kkh s VAL 57 Cb -0.13 -2.65 -0.00 0.00 0.00 0.00 0.00 36.38 33.60 2kkh s VAL 57 CO 0.03 0.50 -0.24 -0.51 0.00 0.00 0.00 175.10 174.88 2kkh s ILE 58 N 0.33 2.10 -0.06 2.22 2.07 -1.04 -2.19 121.20 124.64 2kkh s ILE 58 Ca -0.05 -1.02 -0.03 0.00 -1.41 0.00 0.00 60.65 58.14 2kkh s ILE 58 Cb -0.14 -1.79 0.03 0.00 0.13 0.00 0.00 42.46 40.69 2kkh s ILE 58 CO 0.03 0.56 0.13 0.54 -1.91 0.00 0.00 174.94 174.29 2kkh s VAL 59 N 0.19 -0.03 -0.26 4.00 0.11 -1.23 -0.86 120.40 122.31 2kkh s VAL 59 Ca -0.14 0.11 -0.09 0.00 -2.93 0.00 0.00 61.98 58.93 2kkh s VAL 59 Cb -0.17 -0.21 -0.04 0.00 -1.53 0.00 0.00 36.38 34.44 2kkh s VAL 59 CO 0.07 0.05 0.12 -0.69 -3.33 0.00 0.00 175.10 171.32 2kkh s VAL 60 N 0.73 4.72 0.04 2.04 1.01 0.11 -3.64 120.40 125.40 2kkh s VAL 60 Ca -0.05 -0.03 -0.14 0.00 0.00 0.00 0.00 61.98 61.75 2kkh s VAL 60 Cb -0.07 -3.22 0.02 0.00 0.00 0.00 0.00 36.38 33.10 2kkh s VAL 60 CO -0.03 0.31 0.31 -1.38 0.00 0.00 0.00 175.10 174.30 2kkh s HIS 61 N 1.63 -0.12 -0.10 5.22 -3.43 -1.23 -0.12 115.29 117.14 2kkh s HIS 61 Ca 0.07 0.02 -0.28 0.00 -0.80 0.00 0.00 55.06 54.06 2kkh s HIS 61 Cb -0.15 0.10 -0.02 0.00 -1.43 0.00 0.00 32.58 31.08 2kkh s HIS 61 CO 0.06 -0.49 0.94 0.34 -2.00 0.00 0.00 174.74 173.59 2kkh s ASP 62 N -1.96 7.17 0.26 7.38 2.15 -1.22 0.02 116.67 130.47 2kkh s ASP 62 Ca -0.06 1.43 -0.04 0.00 0.43 0.00 0.00 52.55 54.31 2kkh s ASP 62 Cb -0.01 -2.52 0.35 0.00 -0.30 0.00 0.00 42.92 40.43 2kkh s ASP 62 CO -0.02 -0.38 1.90 -1.28 -0.17 0.00 0.00 175.17 175.22 2kkh h SER 63 N 7.09 1.09 0.25 -0.34 0.87 -1.89 0.22 113.55 120.84 2kkh h SER 63 Ca -0.33 -0.01 -0.01 0.00 -1.23 0.00 0.00 61.79 60.21 2kkh h SER 63 Cb 1.16 -0.25 0.00 0.00 -0.44 0.00 0.00 62.40 62.87 2kkh h SER 63 CO 0.83 0.74 -0.12 0.25 -0.53 0.00 0.00 176.83 178.00 2kkh h LEU 64 N 1.26 -0.28 -0.39 2.23 5.85 -2.00 -3.07 115.31 118.91 2kkh h LEU 64 Ca 0.41 -0.01 -0.06 0.00 0.84 0.00 0.00 57.88 59.06 2kkh h LEU 64 Cb 0.03 0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.12 2kkh h LEU 64 CO -0.13 -0.18 0.00 -0.07 -0.34 0.00 0.00 178.44 177.72 2kkh h LEU 65 N -0.35 0.67 -7.30 2.25 3.38 -1.87 -3.44 115.31 108.64 2kkh h LEU 65 Ca -0.03 -0.31 -0.14 0.00 0.09 0.00 0.00 57.88 57.49 2kkh h LEU 65 Cb 0.27 -0.18 -0.27 0.00 0.09 0.00 0.00 40.66 40.58 2kkh h LEU 65 CO 0.06 0.81 -0.34 -0.51 0.09 0.00 0.00 178.44 178.54 2kkh s ILE 66 N -5.01 -0.02 0.46 1.22 2.07 0.74 -4.90 121.20 115.76 2kkh s ILE 66 Ca -0.13 0.08 -0.02 0.00 -1.41 0.00 0.00 60.65 59.16 2kkh s ILE 66 Cb 0.10 -0.52 -0.02 0.00 0.13 0.00 0.00 42.46 42.14 2kkh s ILE 66 CO 0.79 0.03 0.72 -0.94 -1.91 0.00 0.00 174.94 173.63 2kkh s SER 67 N 0.98 6.05 0.40 4.50 1.04 -1.21 -3.39 113.70 122.08 2kkh s SER 67 Ca -0.06 0.61 0.11 0.00 0.48 0.00 0.00 55.95 57.09 2kkh s SER 67 Cb -0.07 -1.92 0.93 0.00 0.10 0.00 0.00 66.02 65.06 2kkh s SER 67 CO -0.08 -0.62 1.95 -0.65 0.98 0.00 0.00 173.24 174.82 2kkh h PRO 68 N 0.33 0.52 -0.97 4.02 0.11 -1.94 -1.96 132.00 132.11 2kkh h PRO 68 Ca -0.47 -0.03 0.07 0.00 0.11 0.00 0.00 66.00 65.68 2kkh h PRO 68 Cb 1.23 -0.12 -0.07 0.00 0.11 0.00 0.00 31.00 32.15 2kkh h PRO 68 CO 0.60 0.34 0.62 0.74 -0.21 0.00 0.00 178.00 180.09 2kkh h PHE 69 N 0.53 1.14 -0.51 0.65 0.04 -1.99 -0.49 116.94 116.32 2kkh h PHE 69 Ca 0.32 0.03 0.00 0.00 2.80 0.00 0.00 57.97 61.12 2kkh h PHE 69 Cb 0.53 -0.37 -0.02 0.00 2.20 0.00 0.00 35.95 38.29 2kkh h PHE 69 CO -0.00 0.58 0.32 0.37 -0.60 0.00 0.00 178.31 178.98 2kkh h GLN 70 N 1.11 0.68 -0.45 1.51 5.75 -1.74 0.10 115.11 122.07 2kkh h GLN 70 Ca 0.42 -0.05 -0.04 0.00 -0.15 0.00 0.00 58.65 58.83 2kkh h GLN 70 Cb 0.19 -0.15 -0.02 0.00 1.07 0.00 0.00 27.48 28.58 2kkh h GLN 70 CO -0.18 0.48 0.12 0.82 -2.65 0.00 0.00 178.83 177.42 2kkh h ILE 71 N 0.69 1.23 -0.62 2.39 2.04 -1.36 -0.91 117.51 120.96 2kkh h ILE 71 Ca 0.18 -0.79 -0.03 0.00 1.00 0.00 0.00 64.86 65.22 2kkh h ILE 71 Cb -0.04 0.89 -0.03 0.00 -0.74 0.00 0.00 36.82 36.91 2kkh h ILE 71 CO -0.04 0.28 0.26 0.00 0.00 0.00 0.00 178.15 178.66 2kkh h ALA 72 N 0.98 0.81 -0.73 1.87 0.00 -0.79 -2.19 119.26 119.21 2kkh h ALA 72 Ca 0.14 -0.16 -0.06 0.00 0.00 0.00 0.00 54.91 54.83 2kkh h ALA 72 Cb 0.30 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.82 2kkh h ALA 72 CO -0.00 0.41 0.21 0.87 0.00 0.00 0.00 179.25 180.74 2kkh h LYS 73 N 0.87 1.15 -0.51 0.00 1.57 -0.63 -1.91 116.57 117.11 2kkh h LYS 73 Ca 0.21 -0.26 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 2kkh h LYS 73 Cb 0.18 -0.16 -0.03 0.00 0.08 0.00 0.00 32.23 32.31 2kkh h LYS 73 CO -0.02 0.99 0.33 0.00 -0.57 0.00 0.00 179.45 180.17 2kkh h ALA 74 N 1.13 0.65 -0.67 3.86 0.00 -0.81 -2.14 119.26 121.27 2kkh h ALA 74 Ca 0.23 -0.05 -0.06 0.00 0.00 0.00 0.00 54.91 55.03 2kkh h ALA 74 Cb 0.33 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.89 2kkh h ALA 74 CO -0.00 0.11 0.18 -0.07 0.00 0.00 0.00 179.25 179.46 2kkh h LEU 75 N 0.69 0.99 -1.16 0.00 3.38 -1.19 -2.63 115.31 115.38 2kkh h LEU 75 Ca 0.19 -0.20 0.01 0.00 0.09 0.00 0.00 57.88 57.97 2kkh h LEU 75 Cb -0.05 -0.26 -0.04 0.00 0.09 0.00 0.00 40.66 40.39 2kkh h LEU 75 CO -0.04 0.95 0.57 0.78 0.09 0.00 0.00 178.44 180.79 2kkh h ASN 76 N 1.01 0.98 -0.58 -0.43 -0.26 -0.82 -0.96 115.58 114.52 2kkh h ASN 76 Ca 0.22 -0.02 0.08 0.00 -0.56 0.00 0.00 56.30 56.01 2kkh h ASN 76 Cb 0.34 -0.24 -0.03 0.00 -1.06 0.00 0.00 38.32 37.32 2kkh h ASN 76 CO -0.00 0.70 0.39 -0.33 -1.06 0.00 0.00 177.43 177.13 2kkh h GLU 77 N 1.15 0.43 -1.27 0.81 5.08 -1.02 -0.22 114.58 119.55 2kkh h GLU 77 Ca 0.32 -0.03 -0.17 0.00 -1.00 0.00 0.00 59.36 58.48 2kkh h GLU 77 Cb -0.11 -0.10 -0.09 0.00 0.50 0.00 0.00 28.75 28.95 2kkh h GLU 77 CO -0.07 0.29 0.22 0.00 -1.00 0.00 0.00 179.01 178.45 2kkh n ALA 78 N -2.51 3.92 -1.37 3.43 0.00 -0.44 -4.77 120.51 118.78 2kkh n ALA 78 Ca 0.09 -0.93 -0.14 0.00 0.00 0.00 0.00 53.44 52.46 2kkh n ALA 78 Cb 0.32 -1.17 -0.06 0.00 0.00 0.00 0.00 19.45 18.54 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 0.31 -1.44 -3.53 0.00 1.74 -0.10 -4.90 116.66 108.74 2kkh n ARG 79 Ca 0.18 0.86 -0.41 0.00 -0.77 0.00 0.00 57.85 57.71 2kkh n ARG 79 Cb 0.73 -5.12 -0.08 0.00 -1.02 0.00 0.00 32.46 26.98 2kkh n ARG 79 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 2kkh s LEU 80 N -3.54 5.79 -0.84 0.55 1.02 -0.73 -4.75 118.68 116.18 2kkh s LEU 80 Ca 0.00 -2.07 -0.25 0.00 0.02 0.00 0.00 54.13 51.83 2kkh s LEU 80 Cb 0.00 -2.03 -0.08 0.00 0.02 0.00 0.00 46.19 44.10 2kkh s LEU 80 CO 0.00 -0.66 2.15 -1.61 0.02 0.00 0.00 176.35 176.24 2kkh s GLU 81 N 1.13 2.15 -0.17 1.70 2.02 -1.26 -2.15 118.70 122.12 2kkh s GLU 81 Ca 0.08 0.10 -0.09 0.00 0.02 0.00 0.00 54.97 55.08 2kkh s GLU 81 Cb -0.24 -4.91 -0.05 0.00 0.10 0.00 0.00 34.13 29.03 2kkh s GLU 81 CO -0.02 -3.80 0.15 0.00 0.02 0.00 0.00 175.26 171.61 2kkh s ALA 82 N 12.06 3.74 -0.01 5.21 0.00 -1.26 -3.13 121.76 138.36 2kkh s ALA 82 Ca 0.80 -0.65 0.03 0.00 0.00 0.00 0.00 51.96 52.14 2kkh s ALA 82 Cb -0.10 -2.13 -0.01 0.00 0.00 0.00 0.00 23.12 20.89 2kkh s ALA 82 CO 0.04 0.30 -0.11 0.54 0.00 0.00 0.00 175.76 176.53 2kkh s ASN 83 N -0.07 1.25 -0.46 0.00 2.20 0.03 -4.84 114.94 113.05 2kkh s ASN 83 Ca 0.11 -0.20 -0.28 0.00 -0.94 0.00 0.00 52.86 51.55 2kkh s ASN 83 Cb -0.12 -0.14 0.03 0.00 -2.00 0.00 0.00 41.25 39.03 2kkh s ASN 83 CO 0.00 0.13 1.10 -0.69 -2.94 0.00 0.00 177.10 174.70 2kkh s VAL 84 N -0.27 4.27 -0.09 3.54 1.01 -1.26 -0.08 120.40 127.53 2kkh s VAL 84 Ca 0.04 1.19 -0.08 0.00 0.00 0.00 0.00 61.98 63.13 2kkh s VAL 84 Cb -0.04 -4.56 0.01 0.00 0.00 0.00 0.00 36.38 31.79 2kkh s VAL 84 CO -0.00 -0.94 0.13 -1.14 0.00 0.00 0.00 175.10 173.14 2kkh n ARG 85 N 7.65 -0.56 -2.10 2.72 0.63 -1.10 -4.81 116.66 119.09 2kkh n ARG 85 Ca 0.11 0.86 -0.41 0.00 -0.92 0.00 0.00 57.85 57.49 2kkh n ARG 85 Cb 0.49 -1.13 -0.02 0.00 0.45 0.00 0.00 32.46 32.24 2kkh n ARG 85 CO 0.00 0.00 0.00 0.54 -2.51 0.00 0.00 177.63 175.66 2kkh s VAL 86 N -1.05 2.79 0.01 5.15 0.11 -1.26 -4.94 120.40 121.20 2kkh s VAL 86 Ca 0.07 0.72 -0.30 0.00 -2.93 0.00 0.00 61.98 59.54 2kkh s VAL 86 Cb -0.01 -3.46 -0.06 0.00 -1.53 0.00 0.00 36.38 31.32 2kkh s VAL 86 CO 0.17 0.14 1.48 0.20 -3.33 0.00 0.00 175.10 173.76 2kkh s ASN 87 N -0.04 6.77 0.24 3.54 0.01 -1.26 -4.89 114.94 119.31 2kkh s ASN 87 Ca 0.54 2.22 0.24 0.00 -0.71 0.00 0.00 52.86 55.15 2kkh s ASN 87 Cb -0.40 -2.56 0.41 0.00 0.41 0.00 0.00 41.25 39.11 2kkh s ASN 87 CO 0.47 -0.78 1.46 1.23 -1.51 0.00 0.00 177.10 177.97 2kkh h GLY 88 N 8.53 0.00 0.97 0.66 0.00 -2.03 -3.35 103.07 107.85 2kkh h GLY 88 Ca -0.39 0.00 -0.04 0.00 0.00 0.00 0.00 47.33 46.90 2kkh h GLY 88 CO 0.91 0.00 -0.39 0.83 0.00 0.00 0.00 176.54 177.90 2kkh h GLU 89 N 0.00 -1.05 -2.70 4.80 5.08 -2.03 -3.48 114.58 115.20 2kkh h GLU 89 Ca 0.00 0.07 0.25 0.00 -1.00 0.00 0.00 59.36 58.68 2kkh h GLU 89 Cb 0.85 0.24 -0.12 0.00 0.50 0.00 0.00 28.75 30.22 2kkh h GLU 89 CO 0.00 -0.69 -0.75 2.41 -1.00 0.00 0.00 179.01 178.97 2kkh n THR 90 N -5.54 -0.33 -3.67 1.13 -1.04 -1.26 -4.96 114.28 98.60 2kkh n THR 90 Ca -0.15 0.50 -0.09 0.00 -2.04 0.00 0.00 64.05 62.27 2kkh n THR 90 Cb 0.44 -0.83 -0.10 0.00 -1.82 0.00 0.00 70.33 68.01 2kkh n THR 90 CO 0.00 0.00 0.00 -0.94 -0.64 0.00 0.00 175.07 173.49 2kkh s SER 91 N -6.23 -0.30 0.17 8.00 1.04 -1.26 -5.16 113.70 109.96 2kkh s SER 91 Ca 0.00 0.95 -0.22 0.00 0.48 0.00 0.00 55.95 57.17 2kkh s SER 91 Cb 0.00 1.17 0.06 0.00 0.10 0.00 0.00 66.02 67.35 2kkh s SER 91 CO 0.00 -0.22 0.58 0.12 0.98 0.00 0.00 173.24 174.70 2kkh s PHE 92 N 2.27 -0.44 -0.00 5.02 5.36 -1.26 -5.17 117.98 123.76 2kkh s PHE 92 Ca -0.04 0.19 0.01 0.00 -0.96 0.00 0.00 56.93 56.13 2kkh s PHE 92 Cb -0.11 0.52 -0.00 0.00 -0.34 0.00 0.00 43.02 43.09 2kkh s PHE 92 CO -0.13 -0.87 -0.05 0.15 -1.46 0.00 0.00 175.22 172.87 2kkh s LYS 93 N -3.78 0.37 -0.02 10.12 1.02 -1.26 -5.15 119.74 121.05 2kkh s LYS 93 Ca 0.03 -0.16 -0.01 0.00 0.02 0.00 0.00 55.97 55.84 2kkh s LYS 93 Cb -0.01 -0.36 -0.04 0.00 -0.52 0.00 0.00 37.83 36.90 2kkh s LYS 93 CO -0.11 0.10 0.09 0.54 -0.92 0.00 0.00 175.35 175.06 2kkh s ASN 94 N -0.10 5.80 0.30 2.83 2.20 -1.26 -5.09 114.94 119.62 2kkh s ASN 94 Ca 0.02 0.20 -0.29 0.00 -0.94 0.00 0.00 52.86 51.85 2kkh s ASN 94 Cb -0.02 -1.71 -0.09 0.00 -2.00 0.00 0.00 41.25 37.43 2kkh s ASN 94 CO -0.00 0.29 1.09 -0.54 -2.94 0.00 0.00 177.10 175.00 2kkh s LYS 95 N -1.66 4.57 0.00 3.55 1.02 -1.26 -5.38 119.74 120.57 2kkh s LYS 95 Ca 0.22 1.76 0.30 0.00 0.02 0.00 0.00 55.97 58.27 2kkh s LYS 95 Cb -0.12 -3.09 1.56 0.00 -0.52 0.00 0.00 37.83 35.65 2kkh s LYS 95 CO 0.13 0.16 2.03 0.91 -0.92 0.00 0.00 175.35 177.66