#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kkh s LEU 3 N 0.00 4.16 0.42 0.00 1.43 -1.26 -5.07 118.68 118.36 2kkh s LEU 3 Ca 0.00 0.17 -0.25 0.00 -1.03 0.00 0.00 54.13 53.02 2kkh s LEU 3 Cb 0.00 -2.10 -0.08 0.00 0.03 0.00 0.00 46.19 44.04 2kkh s LEU 3 CO 0.00 0.12 1.27 -1.10 0.23 0.00 0.00 176.35 176.87 2kkh s GLN 4 N 0.70 3.91 -0.55 1.70 -1.52 -1.26 -4.95 119.66 117.70 2kkh s GLN 4 Ca 0.08 2.07 -0.26 0.00 -1.95 0.00 0.00 55.36 55.30 2kkh s GLN 4 Cb -0.12 -2.68 0.04 0.00 -0.22 0.00 0.00 33.01 30.02 2kkh s GLN 4 CO 0.01 -0.51 1.03 -0.80 -0.25 0.00 0.00 175.29 174.77 2kkh s ASN 5 N -0.88 6.40 0.02 5.90 0.01 -1.26 -4.86 114.94 120.28 2kkh s ASN 5 Ca 0.58 -0.13 0.29 0.00 -0.71 0.00 0.00 52.86 52.89 2kkh s ASN 5 Cb -0.36 -2.48 1.16 0.00 0.41 0.00 0.00 41.25 39.98 2kkh s ASN 5 CO 0.46 -1.30 1.89 2.29 -1.51 0.00 0.00 177.10 178.93 2kkh n LYS 6 N 7.78 0.03 0.09 -0.60 2.85 -1.26 -3.44 118.16 123.61 2kkh n LYS 6 Ca 0.05 0.02 0.03 0.00 -1.05 0.00 0.00 58.31 57.36 2kkh n LYS 6 Cb 0.48 -1.53 0.41 0.00 -0.65 0.00 0.00 35.03 33.74 2kkh n LYS 6 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 177.40 178.28 2kkh h GLU 7 N 0.00 0.32 -0.59 -1.58 5.08 -1.99 -2.31 114.58 113.51 2kkh h GLU 7 Ca 0.00 -0.05 0.04 0.00 -1.00 0.00 0.00 59.36 58.35 2kkh h GLU 7 Cb 0.53 -0.06 -0.04 0.00 0.50 0.00 0.00 28.75 29.68 2kkh h GLU 7 CO 0.00 0.36 0.34 0.93 -1.00 0.00 0.00 179.01 179.64 2kkh h GLU 8 N 0.32 0.64 -0.23 2.33 5.08 -1.99 -1.94 114.58 118.79 2kkh h GLU 8 Ca 0.07 -0.04 -0.13 0.00 -1.00 0.00 0.00 59.36 58.26 2kkh h GLU 8 Cb 0.23 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 29.32 2kkh h GLU 8 CO 0.01 0.42 -0.42 0.93 -1.00 0.00 0.00 179.01 178.95 2kkh h GLU 9 N 0.66 0.54 -4.47 2.33 3.07 -1.68 -3.49 114.58 111.54 2kkh h GLU 9 Ca 0.25 -0.28 0.00 0.00 -0.50 0.00 0.00 59.36 58.83 2kkh h GLU 9 Cb 0.09 0.01 0.00 0.00 -0.84 0.00 0.00 28.75 28.01 2kkh h GLU 9 CO -0.14 0.86 -0.82 1.17 -1.40 0.00 0.00 179.01 178.69 2kkh n LYS 10 N -4.02 -4.52 0.10 2.33 4.81 -0.73 -4.82 118.16 111.30 2kkh n LYS 10 Ca -0.02 3.24 -0.00 0.00 -0.87 0.00 0.00 58.31 60.65 2kkh n LYS 10 Cb 0.52 -3.92 0.29 0.00 0.02 0.00 0.00 35.03 31.94 2kkh n LYS 10 CO 0.00 0.00 0.00 1.57 1.17 0.00 0.00 177.40 180.14 2kkh h LYS 11 N 4.26 0.26 -6.60 1.64 2.10 -1.88 -3.43 116.57 112.93 2kkh h LYS 11 Ca 0.00 -0.09 -0.53 0.00 -2.00 0.00 0.00 60.65 58.03 2kkh h LYS 11 Cb 0.00 -0.02 0.03 0.00 -0.90 0.00 0.00 32.23 31.34 2kkh h LYS 11 CO 0.00 0.53 0.75 0.21 -2.00 0.00 0.00 179.45 178.93 2kkh s LYS 12 N -4.40 4.31 -0.26 0.07 2.20 -1.26 -5.00 119.74 115.40 2kkh s LYS 12 Ca -0.05 2.14 -0.07 0.00 -0.36 0.00 0.00 55.97 57.63 2kkh s LYS 12 Cb 0.14 -3.21 -0.02 0.00 -1.51 0.00 0.00 37.83 33.23 2kkh s LYS 12 CO 0.76 -0.44 0.08 0.08 -0.36 0.00 0.00 175.35 175.46 2kkh s VAL 13 N 0.86 4.26 0.00 4.02 1.01 -1.26 -4.95 120.40 124.34 2kkh s VAL 13 Ca 0.64 -0.27 0.00 0.00 0.00 0.00 0.00 61.98 62.35 2kkh s VAL 13 Cb -0.38 -3.04 0.00 0.00 0.00 0.00 0.00 36.38 32.96 2kkh s VAL 13 CO 0.33 0.28 0.00 1.17 0.00 0.00 0.00 175.10 176.88 2kkh n LYS 14 N 4.92 0.00 -1.15 2.72 3.00 -1.26 0.02 118.16 126.41 2kkh n LYS 14 Ca -0.16 0.00 -0.01 0.00 -0.00 0.00 0.00 58.31 58.14 2kkh n LYS 14 Cb 0.51 0.00 -0.02 0.00 0.00 0.00 0.00 35.03 35.51 2kkh n LYS 14 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.40 178.57 2kkh n LYS 15 N 0.00 0.00 -2.83 1.64 4.81 -1.26 -5.12 118.16 115.41 2kkh n LYS 15 Ca 0.00 -1.35 -0.39 0.00 -0.87 0.00 0.00 58.31 55.70 2kkh n LYS 15 Cb 0.00 0.20 -0.06 0.00 0.02 0.00 0.00 35.03 35.18 2kkh n LYS 15 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 2kkh s LEU 16 N 0.00 4.53 -0.31 3.14 2.01 0.10 -4.62 118.68 123.53 2kkh s LEU 16 Ca 0.14 1.83 -0.03 0.00 0.01 0.00 0.00 54.13 56.07 2kkh s LEU 16 Cb 0.16 -3.67 0.04 0.00 0.01 0.00 0.00 46.19 42.74 2kkh s LEU 16 CO -0.07 0.10 0.04 -1.58 1.01 0.00 0.00 176.35 175.84 2kkh s GLN 17 N -1.48 2.51 0.06 1.70 0.74 -1.11 -4.61 119.66 117.47 2kkh s GLN 17 Ca 0.43 -1.22 -0.30 0.00 0.05 0.00 0.00 55.36 54.31 2kkh s GLN 17 Cb -0.23 -3.28 -0.05 0.00 1.10 0.00 0.00 33.01 30.56 2kkh s GLN 17 CO 0.28 -0.63 1.01 0.21 -0.55 0.00 0.00 175.29 175.61 2kkh s LYS 18 N 1.31 4.60 0.00 1.67 2.20 -1.26 -4.10 119.74 124.16 2kkh s LYS 18 Ca -0.04 1.50 0.03 0.00 -0.36 0.00 0.00 55.97 57.10 2kkh s LYS 18 Cb -0.20 -3.40 -0.01 0.00 -1.51 0.00 0.00 37.83 32.71 2kkh s LYS 18 CO 0.00 0.03 -0.09 0.45 -0.36 0.00 0.00 175.35 175.38 2kkh s SER 19 N 0.56 1.03 -0.18 1.43 0.15 -1.24 -5.09 113.70 110.35 2kkh s SER 19 Ca 0.51 -0.23 -0.06 0.00 0.70 0.00 0.00 55.95 56.87 2kkh s SER 19 Cb -0.24 -0.09 -0.04 0.00 -1.71 0.00 0.00 66.02 63.95 2kkh s SER 19 CO 0.29 0.06 0.03 -0.31 1.20 0.00 0.00 173.24 174.52 2kkh s TYR 20 N -0.40 3.17 -0.14 3.44 2.02 -1.26 -3.85 117.35 120.33 2kkh s TYR 20 Ca 0.02 -0.09 -0.02 0.00 -0.37 0.00 0.00 57.07 56.60 2kkh s TYR 20 Cb -0.04 -2.06 -0.03 0.00 -0.40 0.00 0.00 41.96 39.43 2kkh s TYR 20 CO -0.00 0.04 -0.06 -0.06 -1.57 0.00 0.00 175.55 173.90 2kkh s PHE 21 N 0.51 2.98 -0.39 2.71 0.40 -1.20 -0.09 117.98 122.91 2kkh s PHE 21 Ca 0.01 -0.29 -0.16 0.00 -0.60 0.00 0.00 56.93 55.89 2kkh s PHE 21 Cb -0.13 -1.90 0.01 0.00 0.51 0.00 0.00 43.02 41.50 2kkh s PHE 21 CO 0.01 0.00 0.40 -0.51 0.70 0.00 0.00 175.22 175.83 2kkh s ASP 22 N 0.16 6.18 -0.19 1.36 1.01 0.94 -3.92 116.67 122.21 2kkh s ASP 22 Ca -0.03 -0.49 -0.01 0.00 0.71 0.00 0.00 52.55 52.73 2kkh s ASP 22 Cb -0.14 -2.21 -0.00 0.00 1.01 0.00 0.00 42.92 41.58 2kkh s ASP 22 CO 0.03 -0.47 -0.11 0.54 0.21 0.00 0.00 175.17 175.37 2kkh s VAL 23 N 2.06 2.90 -1.14 -1.27 0.11 -1.26 -1.45 120.40 120.35 2kkh s VAL 23 Ca 0.12 -0.67 0.16 0.00 -2.93 0.00 0.00 61.98 58.65 2kkh s VAL 23 Cb -0.17 -2.27 -0.08 0.00 -1.53 0.00 0.00 36.38 32.33 2kkh s VAL 23 CO 0.13 0.48 0.76 0.18 -3.33 0.00 0.00 175.10 173.32 2kkh n LEU 24 N 4.43 1.22 -1.20 2.54 4.77 -1.18 -4.34 117.00 123.25 2kkh n LEU 24 Ca -0.19 -0.65 0.04 0.00 -0.03 0.00 0.00 56.01 55.18 2kkh n LEU 24 Cb 0.51 0.00 0.21 0.00 -2.33 0.00 0.00 43.42 41.81 2kkh n LEU 24 CO 0.28 0.25 0.59 0.61 -1.33 0.00 0.00 177.39 177.80 2kkh n GLY 25 N 1.24 2.15 3.71 -0.72 0.00 -1.24 -4.88 105.19 105.45 2kkh n GLY 25 Ca 0.05 -0.49 -0.39 0.00 0.00 0.00 0.00 46.02 45.19 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 -1.90 5.10 0.14 -0.61 1.10 -1.26 -4.79 121.20 118.98 2kkh s ILE 26 Ca 0.29 1.22 0.04 0.00 -0.51 0.00 0.00 60.65 61.69 2kkh s ILE 26 Cb 0.21 -3.94 -0.04 0.00 0.15 0.00 0.00 42.46 38.84 2kkh s ILE 26 CO 0.09 0.27 -0.09 0.00 -2.11 0.00 0.00 174.94 173.10 2kkh n THR 29 N -0.25 0.00 0.85 0.00 5.66 -1.26 -4.69 114.28 114.58 2kkh n THR 29 Ca 0.00 -0.28 0.11 0.00 -3.05 0.00 0.00 64.05 60.83 2kkh n THR 29 Cb 0.00 1.30 0.50 0.00 -1.55 0.00 0.00 70.33 70.58 2kkh n THR 29 CO 0.00 0.00 0.00 -1.54 -3.05 0.00 0.00 175.07 170.48 2kkh n SER 30 N -0.18 0.00 -0.15 1.09 3.41 -1.26 -2.43 113.62 114.10 2kkh n SER 30 Ca 0.00 0.37 0.13 0.00 -0.26 0.00 0.00 58.87 59.11 2kkh n SER 30 Cb 0.07 -0.45 0.45 0.00 -0.26 0.00 0.00 64.21 64.03 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 -1.45 0.60 0.01 4.33 4.71 -1.26 -4.16 120.64 123.42 2kkh n GLU 31 Ca 0.07 -0.29 -0.11 0.00 -0.01 0.00 0.00 57.16 56.81 2kkh n GLU 31 Cb 0.24 -1.49 -0.04 0.00 -1.01 0.00 0.00 31.44 29.13 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 0.72 0.27 -0.90 2.62 2.07 -1.82 -0.27 116.25 118.93 2kkh h VAL 32 Ca 0.00 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.57 2kkh h VAL 32 Cb 0.45 0.27 -0.05 0.00 -1.52 0.00 0.00 31.29 30.44 2kkh h VAL 32 CO 0.00 0.00 0.59 1.55 0.02 0.00 0.00 177.57 179.73 2kkh h PRO 33 N -0.41 1.05 -0.52 1.57 0.13 -1.83 -1.90 132.00 130.08 2kkh h PRO 33 Ca 0.09 -0.06 -0.04 0.00 -0.87 0.00 0.00 66.00 65.11 2kkh h PRO 33 Cb 0.56 -0.24 -0.02 0.00 0.13 0.00 0.00 31.00 31.43 2kkh h PRO 33 CO -0.35 0.69 0.15 0.82 -0.23 0.00 0.00 178.00 179.09 2kkh h ILE 34 N 1.08 1.24 -0.40 -3.56 2.04 -1.57 -1.09 117.51 115.24 2kkh h ILE 34 Ca 0.37 -0.80 -0.02 0.00 1.00 0.00 0.00 64.86 65.41 2kkh h ILE 34 Cb 0.09 0.76 -0.02 0.00 -0.74 0.00 0.00 36.82 36.92 2kkh h ILE 34 CO -0.12 0.30 0.18 0.40 0.00 0.00 0.00 178.15 178.90 2kkh h ILE 35 N 0.72 1.19 -0.29 -0.67 2.04 -0.50 -2.11 117.51 117.89 2kkh h ILE 35 Ca 0.17 -0.55 -0.03 0.00 1.00 0.00 0.00 64.86 65.44 2kkh h ILE 35 Cb 0.29 0.80 -0.02 0.00 -0.74 0.00 0.00 36.82 37.16 2kkh h ILE 35 CO -0.00 0.20 0.03 -0.33 0.00 0.00 0.00 178.15 178.05 2kkh h GLU 36 N 0.51 0.43 -0.59 2.37 5.08 -1.18 -2.20 114.58 119.00 2kkh h GLU 36 Ca 0.14 -0.07 -0.08 0.00 -1.00 0.00 0.00 59.36 58.34 2kkh h GLU 36 Cb 0.16 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.31 2kkh h GLU 36 CO -0.01 0.44 0.05 -0.97 -1.00 0.00 0.00 179.01 177.51 2kkh h ASN 37 N 0.43 0.95 -0.44 1.42 -1.24 -0.71 -1.83 115.58 114.16 2kkh h ASN 37 Ca 0.10 -0.24 -0.02 0.00 0.71 0.00 0.00 56.30 56.85 2kkh h ASN 37 Cb 0.23 -0.25 -0.02 0.00 0.73 0.00 0.00 38.32 39.01 2kkh h ASN 37 CO 0.00 0.98 0.18 0.40 -1.29 0.00 0.00 177.43 177.71 2kkh h ILE 38 N 0.92 1.20 -0.70 2.57 2.04 -0.77 -2.42 117.51 120.35 2kkh h ILE 38 Ca 0.18 -0.60 -0.05 0.00 1.00 0.00 0.00 64.86 65.38 2kkh h ILE 38 Cb 0.47 0.77 -0.03 0.00 -0.74 0.00 0.00 36.82 37.29 2kkh h ILE 38 CO 0.02 0.22 0.22 -0.07 0.00 0.00 0.00 178.15 178.54 2kkh h LEU 39 N 0.57 1.01 -0.97 1.44 4.07 -1.34 -2.53 115.31 117.56 2kkh h LEU 39 Ca 0.15 -0.18 0.05 0.00 0.08 0.00 0.00 57.88 57.98 2kkh h LEU 39 Cb 0.18 -0.26 -0.06 0.00 1.08 0.00 0.00 40.66 41.59 2kkh h LEU 39 CO -0.01 0.93 0.62 0.50 -1.08 0.00 0.00 178.44 179.41 2kkh h LYS 40 N 1.04 1.13 -0.39 1.13 1.63 -0.99 -0.61 116.57 119.50 2kkh h LYS 40 Ca 0.23 -0.07 -0.00 0.00 -0.85 0.00 0.00 60.65 59.96 2kkh h LYS 40 Cb 0.29 -0.25 -0.02 0.00 -0.60 0.00 0.00 32.23 31.64 2kkh h LYS 40 CO -0.01 0.75 0.23 0.77 -3.45 0.00 0.00 179.45 177.74 2kkh h SER 41 N 1.16 0.46 -4.00 4.20 0.02 -1.00 -3.42 113.55 110.97 2kkh h SER 41 Ca 0.41 -0.02 -0.49 0.00 -0.84 0.00 0.00 61.79 60.85 2kkh h SER 41 Cb 0.11 -0.12 0.03 0.00 0.14 0.00 0.00 62.40 62.57 2kkh h SER 41 CO -0.16 0.36 0.42 -0.76 -1.14 0.00 0.00 176.83 175.56 2kkh s LEU 42 N -9.43 4.04 -0.09 5.07 1.43 -0.24 -5.04 118.68 114.43 2kkh s LEU 42 Ca -0.08 2.08 -0.05 0.00 -1.03 0.00 0.00 54.13 55.05 2kkh s LEU 42 Cb 0.17 -4.29 -0.04 0.00 0.03 0.00 0.00 46.19 42.07 2kkh s LEU 42 CO 0.73 -0.67 0.13 -0.62 0.23 0.00 0.00 176.35 176.15 2kkh s ASP 43 N -1.61 6.22 0.00 2.29 2.15 -1.26 -4.31 116.67 120.16 2kkh s ASP 43 Ca 0.62 0.39 0.00 0.00 0.43 0.00 0.00 52.55 53.99 2kkh s ASP 43 Cb -0.22 -1.97 0.00 0.00 -0.30 0.00 0.00 42.92 40.43 2kkh s ASP 43 CO 0.28 0.37 0.00 0.61 -0.17 0.00 0.00 175.17 176.25 2kkh n GLY 44 N 1.73 2.51 3.72 2.66 0.00 -1.26 -4.52 105.19 110.03 2kkh n GLY 44 Ca -0.17 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.43 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 -2.54 3.32 -0.24 1.61 -7.23 -1.26 -2.67 120.40 111.40 2kkh s VAL 45 Ca 0.00 0.98 -0.13 0.00 -1.81 0.00 0.00 61.98 61.03 2kkh s VAL 45 Cb 0.00 -3.63 -0.10 0.00 0.56 0.00 0.00 36.38 33.21 2kkh s VAL 45 CO 0.00 0.09 -0.31 0.29 -0.31 0.00 0.00 175.10 174.86 2kkh n LYS 46 N 3.60 0.51 -3.64 4.82 4.76 0.91 -4.97 118.16 124.14 2kkh n LYS 46 Ca 0.10 0.22 -0.12 0.00 -2.87 0.00 0.00 58.31 55.64 2kkh n LYS 46 Cb 0.43 -1.36 -0.06 0.00 -1.84 0.00 0.00 35.03 32.20 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 -2.47 0.99 0.16 1.97 -1.05 -1.22 -5.01 118.70 112.06 2kkh s GLU 47 Ca -0.33 -0.49 -0.23 0.00 -0.15 0.00 0.00 54.97 53.76 2kkh s GLU 47 Cb 0.12 0.44 0.07 0.00 -0.44 0.00 0.00 34.13 34.32 2kkh s GLU 47 CO 0.42 -0.36 0.63 1.52 0.95 0.00 0.00 175.26 178.43 2kkh s TYR 48 N -3.01 -0.49 -0.12 4.83 -0.85 -1.26 -0.42 117.35 116.03 2kkh s TYR 48 Ca -0.02 0.26 -0.10 0.00 -0.52 0.00 0.00 57.07 56.69 2kkh s TYR 48 Cb 0.00 0.57 0.03 0.00 0.38 0.00 0.00 41.96 42.95 2kkh s TYR 48 CO -0.06 -0.87 0.31 0.45 -1.52 0.00 0.00 175.55 173.86 2kkh s SER 49 N -2.75 -0.33 -0.24 -0.18 0.15 -0.62 -5.01 113.70 104.72 2kkh s SER 49 Ca 0.02 0.64 -0.05 0.00 0.70 0.00 0.00 55.95 57.26 2kkh s SER 49 Cb -0.02 0.62 -0.01 0.00 -1.71 0.00 0.00 66.02 64.91 2kkh s SER 49 CO -0.11 -0.12 0.01 -0.69 1.20 0.00 0.00 173.24 173.53 2kkh s VAL 50 N 0.39 3.74 -0.30 4.45 1.01 -1.26 -2.68 120.40 125.74 2kkh s VAL 50 Ca -0.02 -0.44 -0.06 0.00 0.00 0.00 0.00 61.98 61.46 2kkh s VAL 50 Cb -0.04 -2.76 0.02 0.00 0.00 0.00 0.00 36.38 33.60 2kkh s VAL 50 CO -0.02 0.34 0.08 -0.63 0.00 0.00 0.00 175.10 174.87 2kkh s ILE 51 N 1.52 3.83 -0.01 2.22 1.01 -1.02 -4.98 121.20 123.76 2kkh s ILE 51 Ca 0.05 -0.84 -0.22 0.00 0.00 0.00 0.00 60.65 59.65 2kkh s ILE 51 Cb -0.15 -3.03 -0.22 0.00 0.01 0.00 0.00 42.46 39.07 2kkh s ILE 51 CO -0.00 0.02 1.10 0.58 0.00 0.00 0.00 174.94 176.64 2kkh h VAL 52 N 5.97 1.47 0.00 2.92 2.07 -1.95 -1.38 116.25 125.35 2kkh h VAL 52 Ca -0.29 -1.93 0.00 0.00 0.82 0.00 0.00 66.70 65.30 2kkh h VAL 52 Cb 1.11 2.57 0.00 0.00 -1.52 0.00 0.00 31.29 33.46 2kkh h VAL 52 CO 0.60 0.55 0.00 -0.81 0.02 0.00 0.00 177.57 177.93 2kkh n PRO 53 N -4.37 0.09 0.00 1.57 -0.04 -1.26 -2.20 135.00 128.78 2kkh n PRO 53 Ca -0.10 0.36 0.00 0.00 -0.04 0.00 0.00 63.50 63.73 2kkh n PRO 53 Cb 0.57 -1.68 0.00 0.00 -0.04 0.00 0.00 33.50 32.35 2kkh n PRO 53 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 2kkh n SER 54 N -1.85 1.69 -2.64 3.54 7.64 -1.22 -4.98 113.62 115.79 2kkh n SER 54 Ca 0.02 -1.78 -0.15 0.00 1.01 0.00 0.00 58.87 57.97 2kkh n SER 54 Cb 0.17 0.00 -0.03 0.00 -1.01 0.00 0.00 64.21 63.35 2kkh n SER 54 CO 0.00 0.00 0.00 -2.11 -3.01 0.00 0.00 175.04 169.92 2kkh n ARG 55 N -0.39 -1.41 -5.07 1.43 1.85 -0.54 -4.83 116.66 107.70 2kkh n ARG 55 Ca 0.00 0.05 -0.30 0.00 -1.00 0.00 0.00 57.85 56.60 2kkh n ARG 55 Cb 0.24 -2.79 -0.17 0.00 -1.05 0.00 0.00 32.46 28.70 2kkh n ARG 55 CO 0.00 0.00 0.00 0.99 -0.01 0.00 0.00 177.63 178.61 2kkh s THR 56 N -1.87 1.80 -0.07 8.89 2.01 -1.07 -4.60 115.64 120.72 2kkh s THR 56 Ca 0.29 -0.90 0.05 0.00 0.31 0.00 0.00 61.69 61.45 2kkh s THR 56 Cb -0.17 -1.55 -0.01 0.00 0.01 0.00 0.00 72.50 70.79 2kkh s THR 56 CO 0.36 0.50 -0.24 -0.69 -0.69 0.00 0.00 174.62 173.86 2kkh s VAL 57 N 0.15 2.13 -0.00 3.82 1.01 -1.25 -2.45 120.40 123.81 2kkh s VAL 57 Ca -0.10 -1.03 0.06 0.00 0.00 0.00 0.00 61.98 60.91 2kkh s VAL 57 Cb -0.15 -1.79 -0.02 0.00 0.00 0.00 0.00 36.38 34.43 2kkh s VAL 57 CO 0.05 0.57 -0.17 0.27 0.00 0.00 0.00 175.10 175.81 2kkh s ILE 58 N -0.01 1.38 -0.13 2.22 -5.25 -1.09 -3.24 121.20 115.07 2kkh s ILE 58 Ca -0.08 -0.81 -0.11 0.00 -0.99 0.00 0.00 60.65 58.66 2kkh s ILE 58 Cb -0.15 -1.16 0.04 0.00 2.95 0.00 0.00 42.46 44.14 2kkh s ILE 58 CO 0.05 0.33 0.35 0.54 -1.79 0.00 0.00 174.94 174.42 2kkh s VAL 59 N -0.49 -0.01 -0.17 8.37 0.11 -1.25 -1.58 120.40 125.38 2kkh s VAL 59 Ca 0.06 0.04 -0.05 0.00 -2.93 0.00 0.00 61.98 59.10 2kkh s VAL 59 Cb -0.07 -0.50 -0.03 0.00 -1.53 0.00 0.00 36.38 34.25 2kkh s VAL 59 CO -0.00 0.02 -0.00 -0.69 -3.33 0.00 0.00 175.10 171.09 2kkh s VAL 60 N 0.58 4.13 0.15 2.04 1.01 0.44 -3.67 120.40 125.08 2kkh s VAL 60 Ca -0.03 -0.27 -0.15 0.00 0.00 0.00 0.00 61.98 61.53 2kkh s VAL 60 Cb -0.05 -2.84 0.02 0.00 0.00 0.00 0.00 36.38 33.52 2kkh s VAL 60 CO -0.03 0.47 0.40 -1.38 0.00 0.00 0.00 175.10 174.55 2kkh s HIS 61 N 0.53 -0.06 -0.34 5.22 -3.43 -1.26 -0.06 115.29 115.89 2kkh s HIS 61 Ca -0.01 -0.28 -0.29 0.00 -0.80 0.00 0.00 55.06 53.68 2kkh s HIS 61 Cb -0.14 0.22 0.02 0.00 -1.43 0.00 0.00 32.58 31.25 2kkh s HIS 61 CO 0.02 -0.75 1.08 0.34 -2.00 0.00 0.00 174.74 173.43 2kkh s ASP 62 N -2.85 6.88 0.34 7.38 -1.08 -1.09 -2.77 116.67 123.49 2kkh s ASP 62 Ca 0.07 0.96 0.04 0.00 -0.52 0.00 0.00 52.55 53.10 2kkh s ASP 62 Cb 0.01 -2.54 0.66 0.00 -1.46 0.00 0.00 42.92 39.59 2kkh s ASP 62 CO -0.07 -0.93 1.95 0.77 0.52 0.00 0.00 175.17 177.40 2kkh h SER 63 N 8.26 0.75 0.08 -0.34 4.64 -1.81 0.35 113.55 125.48 2kkh h SER 63 Ca -0.21 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 61.11 2kkh h SER 63 Cb 1.06 -0.16 0.00 0.00 -0.31 0.00 0.00 62.40 62.99 2kkh h SER 63 CO 1.05 0.49 -0.04 0.25 -0.87 0.00 0.00 176.83 177.71 2kkh h LEU 64 N 0.85 -0.09 -0.24 5.97 5.85 -1.91 -3.24 115.31 122.51 2kkh h LEU 64 Ca 0.32 -0.27 -0.03 0.00 0.84 0.00 0.00 57.88 58.75 2kkh h LEU 64 Cb 0.19 0.02 -0.01 0.00 0.37 0.00 0.00 40.66 41.23 2kkh h LEU 64 CO -0.11 0.23 0.05 0.25 -0.34 0.00 0.00 178.44 178.52 2kkh h LEU 65 N -0.41 0.37 -7.61 2.25 6.46 -1.83 -3.44 115.31 111.09 2kkh h LEU 65 Ca -0.01 -0.25 -0.20 0.00 -0.12 0.00 0.00 57.88 57.30 2kkh h LEU 65 Cb 0.35 -0.10 -0.27 0.00 -0.73 0.00 0.00 40.66 39.92 2kkh h LEU 65 CO 0.02 0.52 -0.57 -0.51 -0.62 0.00 0.00 178.44 177.27 2kkh s ILE 66 N -5.22 0.00 0.42 4.05 2.07 0.12 -4.99 121.20 117.65 2kkh s ILE 66 Ca -0.14 -0.00 -0.02 0.00 -1.41 0.00 0.00 60.65 59.08 2kkh s ILE 66 Cb 0.07 -0.18 -0.03 0.00 0.13 0.00 0.00 42.46 42.46 2kkh s ILE 66 CO 0.73 -0.00 0.67 -0.44 -1.91 0.00 0.00 174.94 173.99 2kkh s SER 67 N 0.06 6.19 0.51 4.50 0.01 -1.24 -3.46 113.70 120.27 2kkh s SER 67 Ca -0.00 0.63 0.26 0.00 1.31 0.00 0.00 55.95 58.15 2kkh s SER 67 Cb -0.01 -2.04 1.40 0.00 0.21 0.00 0.00 66.02 65.58 2kkh s SER 67 CO 0.00 -0.49 2.06 1.55 0.41 0.00 0.00 173.24 176.77 2kkh h PRO 68 N 0.46 0.00 -0.78 12.44 0.13 -1.94 -2.66 132.00 139.64 2kkh h PRO 68 Ca -0.48 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.63 2kkh h PRO 68 Cb 1.22 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.31 2kkh h PRO 68 CO 0.61 0.13 0.41 0.74 -0.23 0.00 0.00 178.00 179.66 2kkh h PHE 69 N 0.00 1.08 -0.61 1.56 0.04 -1.99 -1.28 116.94 115.73 2kkh h PHE 69 Ca -0.00 -0.03 -0.06 0.00 2.80 0.00 0.00 57.97 60.68 2kkh h PHE 69 Cb 0.34 -0.34 -0.03 0.00 2.20 0.00 0.00 35.95 38.12 2kkh h PHE 69 CO 0.00 0.76 0.15 0.37 -0.60 0.00 0.00 178.31 178.98 2kkh h GLN 70 N 1.09 0.98 -0.46 1.51 4.15 -1.88 -0.37 115.11 120.14 2kkh h GLN 70 Ca 0.27 -0.24 -0.03 0.00 0.77 0.00 0.00 58.65 59.42 2kkh h GLN 70 Cb 0.05 -0.13 -0.02 0.00 0.21 0.00 0.00 27.48 27.59 2kkh h GLN 70 CO -0.04 0.90 0.16 0.82 -1.93 0.00 0.00 178.83 178.74 2kkh h ILE 71 N 0.90 1.22 -0.61 2.39 2.04 -1.49 -0.83 117.51 121.13 2kkh h ILE 71 Ca 0.19 -0.71 -0.04 0.00 1.00 0.00 0.00 64.86 65.30 2kkh h ILE 71 Cb 0.36 0.81 -0.03 0.00 -0.74 0.00 0.00 36.82 37.22 2kkh h ILE 71 CO 0.00 0.26 0.21 0.00 0.00 0.00 0.00 178.15 178.62 2kkh h ALA 72 N 1.01 0.80 -0.78 1.87 0.00 -1.03 -2.38 119.26 118.75 2kkh h ALA 72 Ca 0.15 -0.19 -0.04 0.00 0.00 0.00 0.00 54.91 54.83 2kkh h ALA 72 Cb 0.24 -0.24 -0.04 0.00 0.00 0.00 0.00 17.79 17.76 2kkh h ALA 72 CO -0.01 0.44 0.35 0.87 0.00 0.00 0.00 179.25 180.90 2kkh h LYS 73 N 0.86 1.13 -0.83 0.00 1.79 -0.84 -2.17 116.57 116.52 2kkh h LYS 73 Ca 0.20 -0.18 -0.01 0.00 -2.18 0.00 0.00 60.65 58.48 2kkh h LYS 73 Cb 0.26 -0.20 -0.04 0.00 -1.58 0.00 0.00 32.23 30.67 2kkh h LYS 73 CO -0.01 0.89 0.46 0.00 -1.08 0.00 0.00 179.45 179.72 2kkh h ALA 74 N 1.26 1.25 -0.61 3.86 0.00 -0.79 -2.14 119.26 122.09 2kkh h ALA 74 Ca 0.26 -0.12 -0.09 0.00 0.00 0.00 0.00 54.91 54.97 2kkh h ALA 74 Cb 0.16 -0.33 -0.02 0.00 0.00 0.00 0.00 17.79 17.59 2kkh h ALA 74 CO -0.03 0.61 0.03 -0.07 0.00 0.00 0.00 179.25 179.80 2kkh h LEU 75 N 1.16 1.04 -1.01 0.00 3.38 -0.93 -2.89 115.31 116.06 2kkh h LEU 75 Ca 0.29 -0.29 -0.02 0.00 0.09 0.00 0.00 57.88 57.95 2kkh h LEU 75 Cb 0.01 -0.28 -0.04 0.00 0.09 0.00 0.00 40.66 40.45 2kkh h LEU 75 CO -0.05 1.07 0.43 0.78 0.09 0.00 0.00 178.44 180.77 2kkh h ASN 76 N 0.97 1.01 -0.95 -0.43 2.35 -0.89 -2.11 115.58 115.52 2kkh h ASN 76 Ca 0.18 -0.09 0.17 0.00 -0.55 0.00 0.00 56.30 56.01 2kkh h ASN 76 Cb 0.52 -0.26 -0.10 0.00 0.05 0.00 0.00 38.32 38.53 2kkh h ASN 76 CO 0.03 0.82 0.55 -0.33 -1.65 0.00 0.00 177.43 176.85 2kkh h GLU 77 N 1.13 0.71 -1.31 0.81 5.08 -1.18 0.22 114.58 120.04 2kkh h GLU 77 Ca 0.28 -0.04 -0.04 0.00 -1.00 0.00 0.00 59.36 58.57 2kkh h GLU 77 Cb 0.04 -0.16 -0.02 0.00 0.50 0.00 0.00 28.75 29.11 2kkh h GLU 77 CO -0.04 0.47 0.05 0.00 -1.00 0.00 0.00 179.01 178.48 2kkh n ALA 78 N -2.36 3.17 -1.22 3.43 0.00 -0.89 -4.73 120.51 117.91 2kkh n ALA 78 Ca 0.21 -0.19 -0.10 0.00 0.00 0.00 0.00 53.44 53.36 2kkh n ALA 78 Cb 0.52 -1.03 -0.04 0.00 0.00 0.00 0.00 19.45 18.89 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 0.71 -1.56 -3.46 0.00 1.74 0.78 -4.88 116.66 109.99 2kkh n ARG 79 Ca 0.04 0.74 -0.43 0.00 -0.77 0.00 0.00 57.85 57.42 2kkh n ARG 79 Cb 0.55 -4.93 -0.05 0.00 -1.02 0.00 0.00 32.46 27.01 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 -2.71 6.14 0.10 0.55 1.02 -0.85 -4.92 118.68 118.02 2kkh s LEU 80 Ca 0.00 -2.48 -0.31 0.00 0.02 0.00 0.00 54.13 51.36 2kkh s LEU 80 Cb 0.00 -2.09 -0.09 0.00 0.02 0.00 0.00 46.19 44.03 2kkh s LEU 80 CO 0.00 -0.58 1.71 -1.83 0.02 0.00 0.00 176.35 175.67 2kkh s GLU 81 N 0.49 4.17 -0.11 1.70 -1.05 -1.26 -2.40 118.70 120.24 2kkh s GLU 81 Ca 0.14 2.44 -0.13 0.00 -0.15 0.00 0.00 54.97 57.27 2kkh s GLU 81 Cb -0.18 -3.55 0.03 0.00 -0.44 0.00 0.00 34.13 30.00 2kkh s GLU 81 CO -0.05 -0.77 0.34 0.00 0.95 0.00 0.00 175.26 175.74 2kkh s ALA 82 N 2.51 -0.85 0.04 -0.84 0.00 -1.26 -3.10 121.76 118.25 2kkh s ALA 82 Ca 0.76 0.87 0.03 0.00 0.00 0.00 0.00 51.96 53.62 2kkh s ALA 82 Cb -0.43 -0.45 -0.02 0.00 0.00 0.00 0.00 23.12 22.22 2kkh s ALA 82 CO 0.34 -0.18 -0.10 -0.80 0.00 0.00 0.00 175.76 175.01 2kkh s ASN 83 N -0.09 1.21 0.54 0.00 0.01 -0.53 -4.84 114.94 111.23 2kkh s ASN 83 Ca -0.02 -0.45 -0.22 0.00 -0.71 0.00 0.00 52.86 51.46 2kkh s ASN 83 Cb -0.03 -0.04 -0.05 0.00 0.41 0.00 0.00 41.25 41.54 2kkh s ASN 83 CO 0.01 -0.06 1.35 -0.69 -1.51 0.00 0.00 177.10 176.21 2kkh s VAL 84 N -0.97 2.13 0.15 1.60 1.01 -1.26 -0.04 120.40 123.02 2kkh s VAL 84 Ca -0.03 0.10 -0.29 0.00 0.00 0.00 0.00 61.98 61.77 2kkh s VAL 84 Cb -0.08 -3.05 -0.17 0.00 0.00 0.00 0.00 36.38 33.08 2kkh s VAL 84 CO 0.01 -0.00 0.59 -2.11 0.00 0.00 0.00 175.10 173.59 2kkh n ARG 85 N -0.95 0.00 -4.20 2.72 1.85 0.87 -4.76 116.66 112.20 2kkh n ARG 85 Ca 0.10 0.00 -0.34 0.00 -1.00 0.00 0.00 57.85 56.61 2kkh n ARG 85 Cb 0.45 -1.03 -0.11 0.00 -1.05 0.00 0.00 32.46 30.71 2kkh n ARG 85 CO 0.00 0.00 0.00 0.14 -0.01 0.00 0.00 177.63 177.76 2kkh s VAL 86 N -0.77 4.25 -2.10 8.89 -7.23 -1.26 -4.97 120.40 117.21 2kkh s VAL 86 Ca 0.65 -0.23 0.15 0.00 -1.81 0.00 0.00 61.98 60.75 2kkh s VAL 86 Cb -0.94 -2.89 0.38 0.00 0.56 0.00 0.00 36.38 33.49 2kkh s VAL 86 CO 0.53 0.47 1.37 -3.20 -0.31 0.00 0.00 175.10 173.96 2kkh n ASN 87 N 3.66 1.97 0.00 4.85 5.15 -1.26 -5.02 115.26 124.61 2kkh n ASN 87 Ca -0.17 -1.91 0.00 0.00 -0.60 0.00 0.00 54.58 51.90 2kkh n ASN 87 Cb 0.52 -0.21 0.00 0.00 -0.53 0.00 0.00 39.78 39.56 2kkh n ASN 87 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 2kkh n GLY 88 N 1.13 1.00 3.63 8.20 0.00 -1.26 -5.11 105.19 112.78 2kkh n GLY 88 Ca 0.14 -1.71 -0.02 0.00 0.00 0.00 0.00 46.02 44.43 2kkh n GLY 88 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2kkh s GLU 89 N -3.49 0.33 0.15 1.61 2.12 -1.26 -5.05 118.70 113.12 2kkh s GLU 89 Ca 0.00 0.59 -0.15 0.00 0.36 0.00 0.00 54.97 55.77 2kkh s GLU 89 Cb 0.00 0.09 0.03 0.00 0.26 0.00 0.00 34.13 34.50 2kkh s GLU 89 CO 0.00 -0.07 1.76 1.15 -0.54 0.00 0.00 175.26 177.56 2kkh h THR 90 N 5.03 1.17 -6.08 -1.70 2.02 -2.06 -3.48 112.91 107.80 2kkh h THR 90 Ca -0.27 -0.43 0.00 0.00 0.77 0.00 0.00 66.41 66.48 2kkh h THR 90 Cb 1.18 0.61 -0.01 0.00 -1.74 0.00 0.00 68.15 68.19 2kkh h THR 90 CO 0.20 0.17 -0.57 -0.24 0.37 0.00 0.00 175.52 175.45 2kkh n SER 91 N -4.68 -6.68 0.00 4.18 2.88 -1.26 -4.94 113.62 103.12 2kkh n SER 91 Ca 0.01 0.81 0.00 0.00 -1.33 0.00 0.00 58.87 58.36 2kkh n SER 91 Cb 0.08 -2.10 0.00 0.00 -0.75 0.00 0.00 64.21 61.45 2kkh n SER 91 CO 0.00 0.00 0.00 0.33 -1.23 0.00 0.00 175.04 174.14 2kkh n PHE 92 N 1.89 0.00 -2.16 0.66 7.35 -1.26 -5.10 117.46 118.84 2kkh n PHE 92 Ca -0.04 0.00 -0.42 0.00 -0.76 0.00 0.00 57.45 56.23 2kkh n PHE 92 Cb 0.24 0.00 -0.03 0.00 0.35 0.00 0.00 39.48 40.04 2kkh n PHE 92 CO 0.00 0.00 0.00 0.21 -0.76 0.00 0.00 176.76 176.21 2kkh s LYS 93 N -1.00 4.30 -0.05 -4.13 2.20 -1.26 -5.00 119.74 114.80 2kkh s LYS 93 Ca 0.00 2.08 -0.18 0.00 -0.36 0.00 0.00 55.97 57.51 2kkh s LYS 93 Cb 0.00 -3.32 0.04 0.00 -1.51 0.00 0.00 37.83 33.04 2kkh s LYS 93 CO 0.00 -0.48 0.40 -0.80 -0.36 0.00 0.00 175.35 174.11 2kkh s ASN 94 N 1.31 -0.33 0.09 1.43 0.02 -1.26 -5.14 114.94 111.06 2kkh s ASN 94 Ca 0.65 0.36 -0.30 0.00 -1.02 0.00 0.00 52.86 52.55 2kkh s ASN 94 Cb -0.36 0.47 -0.06 0.00 0.02 0.00 0.00 41.25 41.32 2kkh s ASN 94 CO 0.30 -0.42 1.07 -0.75 0.02 0.00 0.00 177.10 177.32 2kkh s LYS 95 N -0.98 4.57 0.00 -0.60 2.47 -1.26 -5.33 119.74 118.60 2kkh s LYS 95 Ca -0.10 1.60 0.31 0.00 -1.56 0.00 0.00 55.97 56.22 2kkh s LYS 95 Cb -0.04 -3.36 1.70 0.00 -1.46 0.00 0.00 37.83 34.67 2kkh s LYS 95 CO 0.05 -0.01 2.11 0.91 0.16 0.00 0.00 175.35 178.57