#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 -4.14 -0.95 0.00 7.99 -1.26 -4.87 117.00 113.78 2kkh n LEU 3 Ca 0.00 0.49 0.12 0.00 -0.01 0.00 0.00 56.01 56.61 2kkh n LEU 3 Cb 0.00 -1.84 0.25 0.00 -0.11 0.00 0.00 43.42 41.72 2kkh n LEU 3 CO 0.00 -1.55 0.72 0.00 -1.51 0.00 0.00 177.39 175.05 2kkh n GLN 4 N 1.06 2.26 -2.17 3.23 0.00 -1.26 -4.91 117.38 115.59 2kkh n GLN 4 Ca -0.01 -1.89 -0.43 0.00 0.00 0.00 0.00 57.00 54.68 2kkh n GLN 4 Cb 0.45 -1.48 -0.02 0.00 0.00 0.00 0.00 30.24 29.19 2kkh n GLN 4 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.06 176.26 2kkh s ASN 5 N -1.61 6.65 0.00 2.61 0.01 -1.26 -4.86 114.94 116.49 2kkh s ASN 5 Ca 0.36 1.86 0.23 0.00 -0.71 0.00 0.00 52.86 54.60 2kkh s ASN 5 Cb 0.21 -2.53 0.33 0.00 0.41 0.00 0.00 41.25 39.67 2kkh s ASN 5 CO 0.30 -0.99 1.34 0.29 -1.51 0.00 0.00 177.10 176.53 2kkh n LYS 6 N 7.17 2.43 -0.27 -0.60 5.02 -1.26 -4.36 118.16 126.29 2kkh n LYS 6 Ca 0.17 -2.15 -0.04 0.00 -2.02 0.00 0.00 58.31 54.27 2kkh n LYS 6 Cb 0.44 -1.49 0.12 0.00 -0.02 0.00 0.00 35.03 34.08 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 4.57 1.13 -0.24 1.97 5.08 -1.96 -2.04 114.58 123.08 2kkh h GLU 7 Ca 0.00 -0.16 -0.07 0.00 -1.00 0.00 0.00 59.36 58.13 2kkh h GLU 7 Cb 0.99 -0.21 -0.01 0.00 0.50 0.00 0.00 28.75 30.02 2kkh h GLU 7 CO 0.00 0.87 -0.15 1.05 -1.00 0.00 0.00 179.01 179.77 2kkh h GLU 8 N 1.12 0.40 -0.30 2.33 4.11 -2.00 -2.43 114.58 117.81 2kkh h GLU 8 Ca 0.27 -0.11 -0.04 0.00 0.07 0.00 0.00 59.36 59.55 2kkh h GLU 8 Cb 0.11 -0.04 -0.02 0.00 0.50 0.00 0.00 28.75 29.30 2kkh h GLU 8 CO -0.03 0.55 0.03 1.49 0.07 0.00 0.00 179.01 181.11 2kkh h GLU 9 N 0.37 0.44 -6.62 1.06 4.22 -1.64 -3.43 114.58 108.98 2kkh h GLU 9 Ca 0.07 -0.08 -0.54 0.00 0.08 0.00 0.00 59.36 58.89 2kkh h GLU 9 Cb 0.49 -0.07 0.06 0.00 0.50 0.00 0.00 28.75 29.73 2kkh h GLU 9 CO 0.03 0.45 0.95 1.17 -2.18 0.00 0.00 179.01 179.43 2kkh n LYS 10 N -4.33 2.62 -0.23 1.92 4.81 -0.92 -4.89 118.16 117.15 2kkh n LYS 10 Ca 0.01 0.94 -0.08 0.00 -0.87 0.00 0.00 58.31 58.32 2kkh n LYS 10 Cb 0.20 -2.77 0.03 0.00 0.02 0.00 0.00 35.03 32.52 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 6.48 0.99 -0.69 1.64 1.57 -1.87 -3.45 116.57 121.23 2kkh h LYS 11 Ca -0.44 -0.22 -0.15 0.00 -1.87 0.00 0.00 60.65 57.97 2kkh h LYS 11 Cb 1.22 -0.14 -0.06 0.00 0.08 0.00 0.00 32.23 33.33 2kkh h LYS 11 CO 0.93 0.88 -0.14 1.17 -0.57 0.00 0.00 179.45 181.72 2kkh n LYS 12 N -4.36 -1.64 -3.72 3.15 4.81 -1.26 -2.88 118.16 112.26 2kkh n LYS 12 Ca 0.04 0.60 -0.23 0.00 -0.87 0.00 0.00 58.31 57.85 2kkh n LYS 12 Cb 0.22 -4.67 0.00 0.00 0.02 0.00 0.00 35.03 30.60 2kkh n LYS 12 CO 0.00 0.00 0.00 0.28 1.17 0.00 0.00 177.40 178.85 2kkh n VAL 13 N -1.66 -4.25 0.00 3.15 0.31 -1.26 -4.96 118.33 109.66 2kkh n VAL 13 Ca -0.07 -0.11 0.00 0.00 -0.01 0.00 0.00 64.34 64.14 2kkh n VAL 13 Cb 0.41 -3.44 0.00 0.00 -0.91 0.00 0.00 33.84 29.89 2kkh n VAL 13 CO 0.00 0.00 0.00 0.29 -1.32 0.00 0.00 176.83 175.80 2kkh n LYS 14 N -2.74 0.00 -3.54 5.55 5.02 -1.14 -4.97 118.16 116.35 2kkh n LYS 14 Ca -0.26 0.00 -0.29 0.00 -2.02 0.00 0.00 58.31 55.74 2kkh n LYS 14 Cb 0.66 -0.19 -0.15 0.00 -0.02 0.00 0.00 35.03 35.33 2kkh n LYS 14 CO 0.00 0.00 0.00 0.15 -0.52 0.00 0.00 177.40 177.03 2kkh s LYS 15 N 0.00 0.19 0.06 1.97 1.02 -1.26 -5.12 119.74 116.61 2kkh s LYS 15 Ca 0.00 -0.51 0.00 0.00 0.02 0.00 0.00 55.97 55.48 2kkh s LYS 15 Cb 0.00 -1.15 0.00 0.00 -0.52 0.00 0.00 37.83 36.16 2kkh s LYS 15 CO 0.00 -1.02 0.00 1.28 -0.92 0.00 0.00 175.35 174.69 2kkh n LEU 16 N 5.25 0.00 -4.23 3.17 4.77 -1.26 -4.42 117.00 120.27 2kkh n LEU 16 Ca -0.06 0.00 -0.35 0.00 -0.03 0.00 0.00 56.01 55.57 2kkh n LEU 16 Cb 0.42 0.00 -0.14 0.00 -2.33 0.00 0.00 43.42 41.37 2kkh n LEU 16 CO 0.04 -0.01 -0.38 -1.58 -1.33 0.00 0.00 177.39 174.13 2kkh s GLN 17 N 0.00 2.93 0.00 3.23 2.00 -0.39 -4.94 119.66 122.49 2kkh s GLN 17 Ca 0.00 -0.92 -0.16 0.00 -2.00 0.00 0.00 55.36 52.27 2kkh s GLN 17 Cb 0.00 -3.05 -0.06 0.00 0.80 0.00 0.00 33.01 30.70 2kkh s GLN 17 CO 0.00 -0.39 0.46 -1.59 -0.50 0.00 0.00 175.29 173.27 2kkh s LYS 18 N 1.37 4.05 0.07 1.67 -2.85 -1.26 -3.12 119.74 119.66 2kkh s LYS 18 Ca 0.01 0.50 0.04 0.00 -1.00 0.00 0.00 55.97 55.52 2kkh s LYS 18 Cb -0.16 -3.26 -0.03 0.00 -2.06 0.00 0.00 37.83 32.32 2kkh s LYS 18 CO -0.03 0.60 -0.11 -1.12 0.10 0.00 0.00 175.35 174.80 2kkh s SER 19 N -0.85 1.29 -0.14 0.03 0.01 -1.17 -5.04 113.70 107.84 2kkh s SER 19 Ca 0.25 -0.65 -0.05 0.00 1.31 0.00 0.00 55.95 56.82 2kkh s SER 19 Cb -0.17 0.00 -0.04 0.00 0.21 0.00 0.00 66.02 66.02 2kkh s SER 19 CO 0.14 -0.18 0.04 -0.31 0.41 0.00 0.00 173.24 173.34 2kkh s TYR 20 N -1.65 3.23 -0.08 2.43 2.02 -1.26 -3.67 117.35 118.37 2kkh s TYR 20 Ca -0.03 0.11 0.05 0.00 -0.37 0.00 0.00 57.07 56.83 2kkh s TYR 20 Cb -0.08 -1.95 -0.00 0.00 -0.40 0.00 0.00 41.96 39.53 2kkh s TYR 20 CO 0.01 0.30 -0.23 -0.06 -1.57 0.00 0.00 175.55 174.00 2kkh s PHE 21 N -0.22 2.38 -0.50 2.71 0.40 -1.18 -2.70 117.98 118.86 2kkh s PHE 21 Ca 0.07 -0.84 -0.18 0.00 -0.60 0.00 0.00 56.93 55.38 2kkh s PHE 21 Cb -0.12 -1.58 0.07 0.00 0.51 0.00 0.00 43.02 41.89 2kkh s PHE 21 CO 0.02 -0.31 0.53 0.34 0.70 0.00 0.00 175.22 176.50 2kkh s ASP 22 N 0.12 6.19 -0.95 1.36 -1.08 0.19 -3.30 116.67 119.20 2kkh s ASP 22 Ca -0.11 -1.13 -0.16 0.00 -0.52 0.00 0.00 52.55 50.63 2kkh s ASP 22 Cb -0.16 -2.24 0.17 0.00 -1.46 0.00 0.00 42.92 39.23 2kkh s ASP 22 CO 0.06 -0.80 1.06 -0.69 0.52 0.00 0.00 175.17 175.32 2kkh s VAL 23 N 2.20 5.09 0.16 1.11 1.01 -1.26 -2.17 120.40 126.53 2kkh s VAL 23 Ca 0.10 -2.07 -0.11 0.00 0.00 0.00 0.00 61.98 59.89 2kkh s VAL 23 Cb -0.22 -4.70 0.03 0.00 0.00 0.00 0.00 36.38 31.49 2kkh s VAL 23 CO 0.09 -1.37 1.61 0.25 0.00 0.00 0.00 175.10 175.68 2kkh h LEU 24 N 9.36 0.92 -2.25 3.92 7.12 -1.95 -2.83 115.31 129.59 2kkh h LEU 24 Ca 0.17 -0.31 0.00 0.00 0.13 0.00 0.00 57.88 57.86 2kkh h LEU 24 Cb 1.00 -0.25 0.00 0.00 -0.53 0.00 0.00 40.66 40.88 2kkh h LEU 24 CO 1.02 1.01 0.00 0.61 -0.13 0.00 0.00 178.44 180.95 2kkh n GLY 25 N -0.37 1.03 3.72 3.75 0.00 -1.26 -4.77 105.19 107.29 2kkh n GLY 25 Ca 0.01 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.65 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 0.61 5.12 0.00 -0.61 1.10 -1.07 -4.88 121.20 121.47 2kkh s ILE 26 Ca 0.00 1.19 0.03 0.00 -0.51 0.00 0.00 60.65 61.36 2kkh s ILE 26 Cb 0.00 -3.92 -0.01 0.00 0.15 0.00 0.00 42.46 38.68 2kkh s ILE 26 CO 0.00 0.29 -0.10 0.00 -2.11 0.00 0.00 174.94 173.02 2kkh n THR 29 N -0.37 0.00 0.29 0.00 -2.24 -1.26 -4.64 114.28 106.06 2kkh n THR 29 Ca 0.00 -0.45 0.18 0.00 -2.27 0.00 0.00 64.05 61.51 2kkh n THR 29 Cb 0.00 1.01 0.86 0.00 -2.10 0.00 0.00 70.33 70.11 2kkh n THR 29 CO 0.00 0.00 0.00 -1.28 -0.57 0.00 0.00 175.07 173.22 2kkh h SER 30 N 0.00 0.00 -0.40 3.42 0.87 -2.06 -0.97 113.55 114.41 2kkh h SER 30 Ca 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 2kkh h SER 30 Cb 0.01 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 61.97 2kkh h SER 30 CO 0.00 0.03 0.00 -1.84 -0.53 0.00 0.00 176.83 174.49 2kkh n GLU 31 N -3.19 1.95 -0.27 2.24 0.28 -1.26 -4.24 120.64 116.15 2kkh n GLU 31 Ca -0.01 -1.47 -0.05 0.00 -0.16 0.00 0.00 57.16 55.47 2kkh n GLU 31 Cb 0.22 -1.33 0.06 0.00 1.43 0.00 0.00 31.44 31.83 2kkh n GLU 31 CO 0.00 0.00 0.00 0.28 -0.16 0.00 0.00 177.13 177.25 2kkh h VAL 32 N 2.42 1.20 -0.46 3.84 2.07 -1.49 -2.40 116.25 121.43 2kkh h VAL 32 Ca 0.00 -0.41 0.03 0.00 0.82 0.00 0.00 66.70 67.14 2kkh h VAL 32 Cb 0.55 0.14 -0.03 0.00 -1.52 0.00 0.00 31.29 30.44 2kkh h VAL 32 CO 0.00 0.20 0.31 -0.65 0.02 0.00 0.00 177.57 177.45 2kkh h PRO 33 N 1.01 0.49 -0.53 1.57 0.11 -1.81 -2.05 132.00 130.80 2kkh h PRO 33 Ca 0.27 -0.03 -0.04 0.00 0.11 0.00 0.00 66.00 66.31 2kkh h PRO 33 Cb -0.07 -0.11 -0.02 0.00 0.11 0.00 0.00 31.00 30.90 2kkh h PRO 33 CO -0.05 0.33 0.16 0.82 -0.21 0.00 0.00 178.00 179.04 2kkh h ILE 34 N 0.51 1.23 -0.42 4.15 2.04 -1.73 -1.31 117.51 121.98 2kkh h ILE 34 Ca 0.19 -0.79 -0.01 0.00 1.00 0.00 0.00 64.86 65.24 2kkh h ILE 34 Cb 0.12 0.75 -0.02 0.00 -0.74 0.00 0.00 36.82 36.93 2kkh h ILE 34 CO -0.05 0.29 0.22 0.40 0.00 0.00 0.00 178.15 179.02 2kkh h ILE 35 N 0.73 1.16 -0.34 -0.67 2.04 -1.28 -2.16 117.51 116.99 2kkh h ILE 35 Ca 0.17 -0.44 -0.05 0.00 1.00 0.00 0.00 64.86 65.54 2kkh h ILE 35 Cb 0.28 0.68 -0.02 0.00 -0.74 0.00 0.00 36.82 37.03 2kkh h ILE 35 CO -0.00 0.17 0.01 -0.33 0.00 0.00 0.00 178.15 178.00 2kkh h GLU 36 N 0.55 0.53 -0.79 2.37 5.08 -1.33 -2.44 114.58 118.55 2kkh h GLU 36 Ca 0.15 -0.11 -0.04 0.00 -1.00 0.00 0.00 59.36 58.35 2kkh h GLU 36 Cb 0.08 -0.08 -0.03 0.00 0.50 0.00 0.00 28.75 29.22 2kkh h GLU 36 CO -0.02 0.55 0.32 -0.91 -1.00 0.00 0.00 179.01 177.94 2kkh h ASN 37 N 0.51 1.09 -0.45 1.42 2.35 -0.73 -1.36 115.58 118.40 2kkh h ASN 37 Ca 0.11 -0.17 -0.02 0.00 -0.55 0.00 0.00 56.30 55.66 2kkh h ASN 37 Cb 0.31 -0.28 -0.02 0.00 0.05 0.00 0.00 38.32 38.38 2kkh h ASN 37 CO 0.01 0.96 0.19 0.40 -1.65 0.00 0.00 177.43 177.33 2kkh h ILE 38 N 1.14 1.20 -0.74 2.81 2.04 -0.93 -2.16 117.51 120.88 2kkh h ILE 38 Ca 0.26 -0.62 -0.05 0.00 1.00 0.00 0.00 64.86 65.45 2kkh h ILE 38 Cb 0.21 0.77 -0.03 0.00 -0.74 0.00 0.00 36.82 37.03 2kkh h ILE 38 CO -0.02 0.23 0.26 -0.07 0.00 0.00 0.00 178.15 178.55 2kkh h LEU 39 N 0.59 1.05 -1.14 1.44 4.07 -1.26 -2.43 115.31 117.63 2kkh h LEU 39 Ca 0.15 -0.18 0.01 0.00 0.08 0.00 0.00 57.88 57.95 2kkh h LEU 39 Cb 0.18 -0.27 -0.04 0.00 1.08 0.00 0.00 40.66 41.61 2kkh h LEU 39 CO -0.01 0.95 0.58 0.50 -1.08 0.00 0.00 178.44 179.38 2kkh h LYS 40 N 1.09 1.15 -0.57 1.13 3.64 -0.92 -1.49 116.57 120.61 2kkh h LYS 40 Ca 0.24 -0.07 -0.02 0.00 -1.27 0.00 0.00 60.65 59.54 2kkh h LYS 40 Cb 0.25 -0.26 -0.03 0.00 -0.41 0.00 0.00 32.23 31.79 2kkh h LYS 40 CO -0.01 0.76 0.29 0.77 -2.27 0.00 0.00 179.45 178.99 2kkh h SER 41 N 1.19 0.70 -4.03 4.20 0.02 -0.91 -3.43 113.55 111.30 2kkh h SER 41 Ca 0.32 -0.06 -0.49 0.00 -0.84 0.00 0.00 61.79 60.72 2kkh h SER 41 Cb -0.13 -0.18 0.05 0.00 0.14 0.00 0.00 62.40 62.28 2kkh h SER 41 CO -0.07 0.59 0.44 -0.76 -1.14 0.00 0.00 176.83 175.88 2kkh s LEU 42 N -9.54 3.92 0.05 5.07 1.43 -0.56 -5.04 118.68 114.01 2kkh s LEU 42 Ca -0.10 2.14 0.02 0.00 -1.03 0.00 0.00 54.13 55.17 2kkh s LEU 42 Cb 0.17 -4.40 -0.04 0.00 0.03 0.00 0.00 46.19 41.95 2kkh s LEU 42 CO 0.77 -0.90 0.09 1.51 0.23 0.00 0.00 176.35 178.05 2kkh s ASP 43 N -1.64 5.64 0.00 2.29 -4.77 -1.26 -4.43 116.67 112.50 2kkh s ASP 43 Ca 0.66 0.06 0.00 0.00 -3.30 0.00 0.00 52.55 49.97 2kkh s ASP 43 Cb -0.24 -1.57 0.00 0.00 -1.09 0.00 0.00 42.92 40.03 2kkh s ASP 43 CO 0.28 0.20 0.00 0.61 0.70 0.00 0.00 175.17 176.96 2kkh n GLY 44 N 0.65 3.30 3.72 2.12 0.00 -1.26 -4.50 105.19 109.22 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 -2.92 3.72 -0.22 1.61 -7.23 -1.26 -3.48 120.40 110.61 2kkh s VAL 45 Ca 0.00 1.25 -0.18 0.00 -1.81 0.00 0.00 61.98 61.24 2kkh s VAL 45 Cb 0.00 -3.80 -0.15 0.00 0.56 0.00 0.00 36.38 32.99 2kkh s VAL 45 CO 0.00 0.10 -0.03 0.29 -0.31 0.00 0.00 175.10 175.15 2kkh n LYS 46 N 3.83 0.56 -3.65 4.82 4.76 0.93 -4.98 118.16 124.42 2kkh n LYS 46 Ca 0.10 0.45 -0.10 0.00 -2.87 0.00 0.00 58.31 55.89 2kkh n LYS 46 Cb 0.45 -1.65 -0.04 0.00 -1.84 0.00 0.00 35.03 31.95 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 -2.43 1.16 0.13 1.97 -1.05 -1.22 -5.01 118.70 112.25 2kkh s GLU 47 Ca -0.31 -0.74 -0.24 0.00 -0.15 0.00 0.00 54.97 53.52 2kkh s GLU 47 Cb 0.08 0.49 0.07 0.00 -0.44 0.00 0.00 34.13 34.33 2kkh s GLU 47 CO 0.52 -0.47 0.72 1.52 0.95 0.00 0.00 175.26 178.50 2kkh s TYR 48 N -3.82 -0.41 -0.11 4.83 -0.85 -1.26 -0.21 117.35 115.53 2kkh s TYR 48 Ca 0.05 0.18 -0.13 0.00 -0.52 0.00 0.00 57.07 56.64 2kkh s TYR 48 Cb 0.01 0.58 0.03 0.00 0.38 0.00 0.00 41.96 42.96 2kkh s TYR 48 CO -0.10 -0.82 0.35 0.45 -1.52 0.00 0.00 175.55 173.92 2kkh s SER 49 N -2.71 -0.34 -0.30 -0.18 0.15 -0.21 -5.00 113.70 105.12 2kkh s SER 49 Ca 0.04 0.58 -0.12 0.00 0.70 0.00 0.00 55.95 57.15 2kkh s SER 49 Cb -0.02 0.64 -0.04 0.00 -1.71 0.00 0.00 66.02 64.90 2kkh s SER 49 CO -0.08 -0.20 0.25 -0.69 1.20 0.00 0.00 173.24 173.72 2kkh s VAL 50 N -0.15 5.27 -0.65 4.45 1.01 -1.26 -2.73 120.40 126.33 2kkh s VAL 50 Ca -0.03 0.12 -0.05 0.00 0.00 0.00 0.00 61.98 62.02 2kkh s VAL 50 Cb -0.03 -3.63 0.17 0.00 0.00 0.00 0.00 36.38 32.89 2kkh s VAL 50 CO 0.01 0.14 0.49 -0.63 0.00 0.00 0.00 175.10 175.12 2kkh s ILE 51 N 1.82 4.11 0.15 2.22 1.01 -0.57 -4.89 121.20 125.06 2kkh s ILE 51 Ca 0.08 -2.77 -0.01 0.00 0.00 0.00 0.00 60.65 57.96 2kkh s ILE 51 Cb -0.16 -3.65 -0.15 0.00 0.01 0.00 0.00 42.46 38.51 2kkh s ILE 51 CO 0.11 -0.90 1.36 -0.37 0.00 0.00 0.00 174.94 175.14 2kkh h VAL 52 N 5.26 1.43 -0.89 2.92 -1.51 -1.95 0.34 116.25 121.85 2kkh h VAL 52 Ca -0.01 -2.45 0.11 0.00 -1.23 0.00 0.00 66.70 63.12 2kkh h VAL 52 Cb 0.98 2.38 -0.07 0.00 -2.13 0.00 0.00 31.29 32.45 2kkh h VAL 52 CO 0.73 0.73 0.58 -0.65 -1.23 0.00 0.00 177.57 177.72 2kkh h PRO 53 N 0.19 0.80 -0.12 5.19 0.11 -1.94 -2.00 132.00 134.22 2kkh h PRO 53 Ca -0.06 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 66.01 2kkh h PRO 53 Cb 1.49 -0.18 0.00 0.00 0.11 0.00 0.00 31.00 32.42 2kkh h PRO 53 CO 0.14 0.53 0.00 -1.13 -0.21 0.00 0.00 178.00 177.33 2kkh n SER 54 N -4.55 2.18 -3.58 -2.05 3.41 -1.24 -5.00 113.62 102.79 2kkh n SER 54 Ca 0.16 -1.62 -0.21 0.00 -0.26 0.00 0.00 58.87 56.94 2kkh n SER 54 Cb 0.36 -0.07 0.05 0.00 -0.26 0.00 0.00 64.21 64.29 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 0.50 -4.35 -4.13 4.33 1.74 -0.35 -5.01 116.66 109.39 2kkh n ARG 55 Ca 0.07 0.68 -0.12 0.00 -0.77 0.00 0.00 57.85 57.71 2kkh n ARG 55 Cb 0.30 -5.27 -0.11 0.00 -1.02 0.00 0.00 32.46 26.37 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 -3.55 0.68 -0.05 0.55 2.01 0.11 -4.79 115.64 110.60 2kkh s THR 56 Ca 0.13 -1.58 0.03 0.00 0.31 0.00 0.00 61.69 60.58 2kkh s THR 56 Cb -0.03 -1.24 0.00 0.00 0.01 0.00 0.00 72.50 71.24 2kkh s THR 56 CO 0.79 -0.65 -0.14 -0.69 -0.69 0.00 0.00 174.62 173.25 2kkh s VAL 57 N -2.62 1.22 -0.08 3.82 1.01 -1.21 -1.51 120.40 121.03 2kkh s VAL 57 Ca 0.03 -0.57 0.03 0.00 0.00 0.00 0.00 61.98 61.47 2kkh s VAL 57 Cb -0.02 -1.08 0.01 0.00 0.00 0.00 0.00 36.38 35.30 2kkh s VAL 57 CO -0.02 0.36 -0.16 -0.51 0.00 0.00 0.00 175.10 174.77 2kkh s ILE 58 N 0.31 1.46 -0.09 2.22 2.07 -1.11 -3.13 121.20 122.93 2kkh s ILE 58 Ca -0.08 -0.66 -0.07 0.00 -1.41 0.00 0.00 60.65 58.43 2kkh s ILE 58 Cb -0.13 -1.30 0.03 0.00 0.13 0.00 0.00 42.46 41.19 2kkh s ILE 58 CO 0.03 0.43 0.22 0.54 -1.91 0.00 0.00 174.94 174.25 2kkh s VAL 59 N 0.59 -0.01 -0.20 4.00 0.11 -1.24 -1.04 120.40 122.61 2kkh s VAL 59 Ca -0.15 0.05 -0.06 0.00 -2.93 0.00 0.00 61.98 58.89 2kkh s VAL 59 Cb -0.16 -0.33 -0.03 0.00 -1.53 0.00 0.00 36.38 34.33 2kkh s VAL 59 CO 0.05 0.02 0.02 -0.69 -3.33 0.00 0.00 175.10 171.17 2kkh s VAL 60 N 0.46 4.15 0.14 2.04 1.01 0.71 -3.03 120.40 125.88 2kkh s VAL 60 Ca -0.03 -0.25 -0.19 0.00 0.00 0.00 0.00 61.98 61.52 2kkh s VAL 60 Cb -0.04 -2.88 0.05 0.00 0.00 0.00 0.00 36.38 33.51 2kkh s VAL 60 CO -0.02 0.43 0.48 -1.38 0.00 0.00 0.00 175.10 174.60 2kkh s HIS 61 N 0.92 -0.33 -0.30 5.22 -3.43 -1.18 -0.05 115.29 116.14 2kkh s HIS 61 Ca 0.02 0.06 -0.24 0.00 -0.80 0.00 0.00 55.06 54.10 2kkh s HIS 61 Cb -0.14 0.37 -0.00 0.00 -1.43 0.00 0.00 32.58 31.38 2kkh s HIS 61 CO 0.02 -0.76 0.80 0.34 -2.00 0.00 0.00 174.74 173.14 2kkh s ASP 62 N -2.77 6.69 0.63 7.38 -1.08 -1.23 -1.26 116.67 125.03 2kkh s ASP 62 Ca 0.02 0.72 0.31 0.00 -0.52 0.00 0.00 52.55 53.07 2kkh s ASP 62 Cb 0.01 -2.41 1.67 0.00 -1.46 0.00 0.00 42.92 40.72 2kkh s ASP 62 CO -0.12 -0.60 2.00 -1.28 0.52 0.00 0.00 175.17 175.68 2kkh h SER 63 N 8.06 0.00 0.14 -0.34 0.87 -1.84 0.19 113.55 120.64 2kkh h SER 63 Ca -0.24 0.00 -0.01 0.00 -1.23 0.00 0.00 61.79 60.31 2kkh h SER 63 Cb 1.10 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.06 2kkh h SER 63 CO 0.88 0.00 -0.07 -0.07 -0.53 0.00 0.00 176.83 177.04 2kkh h LEU 64 N 0.00 -0.16 -0.49 2.23 3.38 -2.00 -3.32 115.31 114.95 2kkh h LEU 64 Ca 0.08 -0.35 -0.06 0.00 0.09 0.00 0.00 57.88 57.64 2kkh h LEU 64 Cb 0.69 0.04 -0.02 0.00 0.09 0.00 0.00 40.66 41.47 2kkh h LEU 64 CO -0.00 0.43 0.09 -0.07 0.09 0.00 0.00 178.44 178.98 2kkh h LEU 65 N -0.92 0.77 -7.35 1.67 3.38 -1.70 -3.44 115.31 107.72 2kkh h LEU 65 Ca -0.02 -0.25 -0.16 0.00 0.09 0.00 0.00 57.88 57.54 2kkh h LEU 65 Cb 0.50 -0.20 -0.27 0.00 0.09 0.00 0.00 40.66 40.77 2kkh h LEU 65 CO 0.03 0.82 -0.40 -0.51 0.09 0.00 0.00 178.44 178.48 2kkh s ILE 66 N -5.22 -0.02 0.43 1.22 2.07 0.59 -4.93 121.20 115.34 2kkh s ILE 66 Ca -0.13 0.08 -0.01 0.00 -1.41 0.00 0.00 60.65 59.18 2kkh s ILE 66 Cb 0.11 -0.45 -0.02 0.00 0.13 0.00 0.00 42.46 42.24 2kkh s ILE 66 CO 0.80 0.03 0.67 -0.94 -1.91 0.00 0.00 174.94 173.59 2kkh s SER 67 N 0.87 6.04 0.42 4.50 1.04 -1.25 -3.42 113.70 121.91 2kkh s SER 67 Ca -0.06 0.49 0.13 0.00 0.48 0.00 0.00 55.95 56.98 2kkh s SER 67 Cb -0.07 -1.84 0.98 0.00 0.10 0.00 0.00 66.02 65.19 2kkh s SER 67 CO -0.06 -0.57 1.96 -0.65 0.98 0.00 0.00 173.24 174.90 2kkh h PRO 68 N 0.44 0.46 -0.99 4.02 0.11 -1.94 -1.92 132.00 132.18 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 -0.10 -0.07 0.00 0.11 0.00 0.00 31.00 32.17 2kkh h PRO 68 CO 0.60 0.31 0.63 0.74 -0.21 0.00 0.00 178.00 180.07 2kkh h PHE 69 N 0.48 1.17 -0.53 0.65 0.04 -1.99 -0.16 116.94 116.60 2kkh h PHE 69 Ca 0.31 0.03 -0.04 0.00 2.80 0.00 0.00 57.97 61.06 2kkh h PHE 69 Cb 0.56 -0.38 -0.02 0.00 2.20 0.00 0.00 35.95 38.31 2kkh h PHE 69 CO -0.00 0.58 0.16 0.37 -0.60 0.00 0.00 178.31 178.82 2kkh h GLN 70 N 1.12 0.83 -0.40 1.51 5.75 -1.74 0.20 115.11 122.39 2kkh h GLN 70 Ca 0.44 -0.18 -0.03 0.00 -0.15 0.00 0.00 58.65 58.72 2kkh h GLN 70 Cb 0.22 -0.12 -0.02 0.00 1.07 0.00 0.00 27.48 28.64 2kkh h GLN 70 CO -0.19 0.77 0.12 0.82 -2.65 0.00 0.00 178.83 177.70 2kkh h ILE 71 N 0.74 1.22 -0.53 2.39 2.04 -1.30 -0.31 117.51 121.75 2kkh h ILE 71 Ca 0.17 -0.71 -0.12 0.00 1.00 0.00 0.00 64.86 65.21 2kkh h ILE 71 Cb 0.29 0.93 -0.02 0.00 -0.74 0.00 0.00 36.82 37.28 2kkh h ILE 71 CO -0.00 0.25 -0.14 0.00 0.00 0.00 0.00 178.15 178.26 2kkh h ALA 72 N 0.97 0.75 -0.63 1.87 0.00 -0.90 -2.72 119.26 118.60 2kkh h ALA 72 Ca 0.13 -0.36 -0.06 0.00 0.00 0.00 0.00 54.91 54.61 2kkh h ALA 72 Cb 0.26 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 17.83 2kkh h ALA 72 CO -0.00 0.67 0.15 -0.22 0.00 0.00 0.00 179.25 179.85 2kkh h LYS 73 N 0.90 1.00 -0.77 0.00 3.64 -0.42 -2.30 116.57 118.62 2kkh h LYS 73 Ca 0.13 -0.23 -0.03 0.00 -1.27 0.00 0.00 60.65 59.25 2kkh h LYS 73 Cb 0.71 -0.14 -0.04 0.00 -0.41 0.00 0.00 32.23 32.36 2kkh h LYS 73 CO 0.05 0.89 0.34 0.00 -2.27 0.00 0.00 179.45 178.47 2kkh h ALA 74 N 1.21 1.16 -0.57 5.00 0.00 -0.87 -2.44 119.26 122.75 2kkh h ALA 74 Ca 0.20 -0.17 -0.09 0.00 0.00 0.00 0.00 54.91 54.85 2kkh h ALA 74 Cb 0.35 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 2kkh h ALA 74 CO 0.00 0.62 -0.01 -0.07 0.00 0.00 0.00 179.25 179.80 2kkh h LEU 75 N 1.10 0.98 -1.41 0.00 3.38 -1.16 -2.80 115.31 115.39 2kkh h LEU 75 Ca 0.26 -0.27 -0.02 0.00 0.09 0.00 0.00 57.88 57.94 2kkh h LEU 75 Cb 0.15 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.61 2kkh h LEU 75 CO -0.03 1.04 0.21 0.78 0.09 0.00 0.00 178.44 180.52 2kkh h ASN 76 N 0.92 0.54 -1.03 -0.43 2.35 -0.97 -2.33 115.58 114.63 2kkh h ASN 76 Ca 0.16 -0.05 0.26 0.00 -0.55 0.00 0.00 56.30 56.13 2kkh h ASN 76 Cb 0.54 -0.14 -0.11 0.00 0.05 0.00 0.00 38.32 38.67 2kkh h ASN 76 CO 0.03 0.47 0.64 -0.33 -1.65 0.00 0.00 177.43 176.59 2kkh h GLU 77 N 0.61 0.46 -0.33 0.81 4.39 -1.18 1.26 114.58 120.59 2kkh h GLU 77 Ca 0.15 -0.03 0.00 0.00 0.34 0.00 0.00 59.36 59.83 2kkh h GLU 77 Cb 0.07 -0.10 0.00 0.00 -0.10 0.00 0.00 28.75 28.62 2kkh h GLU 77 CO -0.02 0.31 0.00 0.00 -1.16 0.00 0.00 179.01 178.14 2kkh n ALA 78 N -2.40 2.01 -2.43 3.43 0.00 -0.88 -4.74 120.51 115.50 2kkh n ALA 78 Ca 0.26 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.60 2kkh n ALA 78 Cb 0.82 -1.00 0.01 0.00 0.00 0.00 0.00 19.45 19.28 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 -0.12 -1.64 -1.12 0.00 0.00 0.43 -5.03 116.66 109.18 2kkh n ARG 79 Ca 0.00 0.44 0.00 0.00 -0.00 0.00 0.00 57.85 58.29 2kkh n ARG 79 Cb 0.08 -4.36 0.00 0.00 0.00 0.00 0.00 32.46 28.18 2kkh n ARG 79 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.63 178.91 2kkh n LEU 80 N -1.73 0.00 -3.16 6.15 4.32 -0.84 -5.02 117.00 116.71 2kkh n LEU 80 Ca -0.08 0.00 -0.21 0.00 -0.02 0.00 0.00 56.01 55.70 2kkh n LEU 80 Cb 0.57 0.00 -0.06 0.00 -1.62 0.00 0.00 43.42 42.31 2kkh n LEU 80 CO 0.18 -0.32 -0.20 -1.84 -1.22 0.00 0.00 177.39 173.99 2kkh n GLU 81 N -0.64 0.51 -2.38 3.23 0.28 -1.26 -4.56 120.64 115.81 2kkh n GLU 81 Ca 0.00 -2.90 -0.31 0.00 -0.16 0.00 0.00 57.16 53.79 2kkh n GLU 81 Cb 0.00 -1.44 -0.02 0.00 1.43 0.00 0.00 31.44 31.41 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 -0.28 3.13 -0.15 -1.84 0.00 -1.26 -3.57 121.76 117.79 2kkh s ALA 82 Ca 0.33 0.04 -0.15 0.00 0.00 0.00 0.00 51.96 52.19 2kkh s ALA 82 Cb 0.11 -3.02 0.04 0.00 0.00 0.00 0.00 23.12 20.25 2kkh s ALA 82 CO -0.15 -0.29 0.42 -0.80 0.00 0.00 0.00 175.76 174.94 2kkh s ASN 83 N -3.33 -0.43 -0.45 0.00 0.01 -0.92 -4.92 114.94 104.91 2kkh s ASN 83 Ca 0.56 0.81 -0.23 0.00 -0.71 0.00 0.00 52.86 53.29 2kkh s ASN 83 Cb -0.10 0.83 0.02 0.00 0.41 0.00 0.00 41.25 42.41 2kkh s ASN 83 CO 0.36 -0.16 0.76 -0.69 -1.51 0.00 0.00 177.10 175.86 2kkh s VAL 84 N 0.13 4.68 0.00 1.60 1.01 -1.26 0.56 120.40 127.12 2kkh s VAL 84 Ca -0.01 0.39 0.00 0.00 0.00 0.00 0.00 61.98 62.36 2kkh s VAL 84 Cb -0.03 -4.30 0.00 0.00 0.00 0.00 0.00 36.38 32.05 2kkh s VAL 84 CO 0.01 -0.69 0.00 -1.14 0.00 0.00 0.00 175.10 173.28 2kkh n ARG 85 N 6.63 -0.54 -2.17 2.72 3.00 -1.10 -4.79 116.66 120.40 2kkh n ARG 85 Ca 0.02 0.87 -0.42 0.00 -0.00 0.00 0.00 57.85 58.32 2kkh n ARG 85 Cb 0.48 -0.89 -0.03 0.00 0.00 0.00 0.00 32.46 32.02 2kkh n ARG 85 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.63 177.77 2kkh s VAL 86 N -0.68 3.17 -0.11 5.15 -7.23 -1.26 -5.01 120.40 114.43 2kkh s VAL 86 Ca 0.00 0.91 -0.03 0.00 -1.81 0.00 0.00 61.98 61.05 2kkh s VAL 86 Cb 0.00 -3.58 0.04 0.00 0.56 0.00 0.00 36.38 33.40 2kkh s VAL 86 CO 0.00 0.11 0.06 0.21 -0.31 0.00 0.00 175.10 175.17 2kkh s ASN 87 N 0.63 1.86 -0.07 4.85 3.84 -1.26 -5.00 114.94 119.80 2kkh s ASN 87 Ca 0.60 -0.31 0.20 0.00 0.21 0.00 0.00 52.86 53.56 2kkh s ASN 87 Cb -0.37 -0.28 0.68 0.00 -0.55 0.00 0.00 41.25 40.73 2kkh s ASN 87 CO 0.36 -0.28 1.59 0.61 -2.79 0.00 0.00 177.10 176.58 2kkh n GLY 88 N 5.24 2.68 0.31 1.21 0.00 -1.26 -4.42 105.19 108.96 2kkh n GLY 88 Ca -0.06 -0.82 -0.07 0.00 0.00 0.00 0.00 46.02 45.07 2kkh n GLY 88 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 2kkh h GLU 89 N 4.09 1.03 -5.18 1.61 4.81 -2.03 -3.41 114.58 115.50 2kkh h GLU 89 Ca 0.00 -0.27 -0.64 0.00 -0.13 0.00 0.00 59.36 58.32 2kkh h GLU 89 Cb 1.26 -0.12 -0.21 0.00 0.63 0.00 0.00 28.75 30.31 2kkh h GLU 89 CO 0.14 0.95 -0.64 0.95 -0.73 0.00 0.00 179.01 179.69 2kkh s THR 90 N -5.17 4.16 0.02 0.32 -4.23 -1.26 -5.09 115.64 104.39 2kkh s THR 90 Ca -0.11 -0.25 -0.20 0.00 -1.18 0.00 0.00 61.69 59.95 2kkh s THR 90 Cb 0.15 -2.87 0.04 0.00 1.34 0.00 0.00 72.50 71.15 2kkh s THR 90 CO 0.84 0.44 0.44 -0.44 -0.54 0.00 0.00 174.62 175.36 2kkh s SER 91 N 0.76 -0.33 0.07 3.99 0.01 -1.26 -5.08 113.70 111.86 2kkh s SER 91 Ca 0.01 0.14 -0.19 0.00 1.31 0.00 0.00 55.95 57.22 2kkh s SER 91 Cb -0.14 0.42 0.04 0.00 0.21 0.00 0.00 66.02 66.55 2kkh s SER 91 CO 0.02 -0.61 0.46 0.72 0.41 0.00 0.00 173.24 174.24 2kkh s PHE 92 N -1.99 -0.32 0.00 2.43 -0.12 -1.26 -5.18 117.98 111.54 2kkh s PHE 92 Ca -0.08 0.25 0.00 0.00 -0.05 0.00 0.00 56.93 57.05 2kkh s PHE 92 Cb -0.02 0.29 0.00 0.00 -0.63 0.00 0.00 43.02 42.66 2kkh s PHE 92 CO 0.01 -0.64 0.00 0.36 -0.05 0.00 0.00 175.22 174.91 2kkh n LYS 93 N 0.28 0.00 -4.19 1.99 2.85 -1.26 -5.00 118.16 112.83 2kkh n LYS 93 Ca -0.18 0.00 -0.30 0.00 -1.05 0.00 0.00 58.31 56.78 2kkh n LYS 93 Cb 0.61 0.00 -0.06 0.00 -0.65 0.00 0.00 35.03 34.93 2kkh n LYS 93 CO 0.00 0.00 0.00 0.27 -0.05 0.00 0.00 177.40 177.62 2kkh n ASN 94 N -0.32 -0.23 -0.02 -5.58 6.94 -1.26 -4.82 115.26 109.97 2kkh n ASN 94 Ca 0.00 -1.14 -0.02 0.00 -0.02 0.00 0.00 54.58 53.40 2kkh n ASN 94 Cb 0.00 -2.28 0.24 0.00 -2.36 0.00 0.00 39.78 35.38 2kkh n ASN 94 CO 0.00 0.00 0.00 0.07 -1.03 0.00 0.00 177.26 176.30 2kkh h LYS 95 N -1.70 0.58 0.00 -3.83 2.10 -2.07 -3.58 116.57 108.08 2kkh h LYS 95 Ca -0.64 -0.15 0.00 0.00 -2.00 0.00 0.00 60.65 57.86 2kkh h LYS 95 Cb 1.39 -0.07 0.00 0.00 -0.90 0.00 0.00 32.23 32.65 2kkh h LYS 95 CO 0.70 0.64 0.00 -2.67 -2.00 0.00 0.00 179.45 176.13