#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kk4 n GLY 2 N 0.00 0.70 3.16 2.61 0.00 -1.26 -5.05 105.19 105.35 2kk4 n GLY 2 Ca 0.00 -0.46 -0.39 0.00 0.00 0.00 0.00 46.02 45.17 2kk4 n GLY 2 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2kk4 s HIS 3 N -2.00 3.50 -0.84 1.61 3.76 -1.26 -5.05 115.29 115.01 2kk4 s HIS 3 Ca 0.00 -2.31 -0.24 0.00 -0.15 0.00 0.00 55.06 52.35 2kk4 s HIS 3 Cb 0.00 -3.35 0.05 0.00 1.11 0.00 0.00 32.58 30.39 2kk4 s HIS 3 CO 0.00 -0.94 1.28 -1.64 -0.85 0.00 0.00 174.74 172.59 2kk4 s MET 4 N 0.75 3.35 0.00 1.40 -1.94 -1.26 -4.84 119.30 116.77 2kk4 s MET 4 Ca 0.11 -0.77 0.29 0.00 -1.71 0.00 0.00 55.69 53.61 2kk4 s MET 4 Cb -0.22 -4.66 1.37 0.00 2.01 0.00 0.00 34.83 33.33 2kk4 s MET 4 CO -0.03 -2.09 1.95 -0.40 -0.01 0.00 0.00 175.02 174.44 2kk4 n ASP 5 N 8.71 0.22 -0.67 3.03 5.75 -1.26 -3.27 116.55 129.05 2kk4 n ASP 5 Ca 0.14 -0.33 0.04 0.00 -0.01 0.00 0.00 54.79 54.63 2kk4 n ASP 5 Cb 0.49 -0.18 0.13 0.00 -1.03 0.00 0.00 41.12 40.54 2kk4 n ASP 5 CO 0.00 0.00 0.00 0.18 -0.11 0.00 0.00 177.20 177.27 2kk4 n LEU 6 N -1.15 1.90 -4.79 -2.12 4.32 -1.26 -4.94 117.00 108.95 2kk4 n LEU 6 Ca 0.14 -0.95 -0.33 0.00 -0.02 0.00 0.00 56.01 54.85 2kk4 n LEU 6 Cb 0.26 -0.30 0.03 0.00 -1.62 0.00 0.00 43.42 41.78 2kk4 n LEU 6 CO 0.24 0.38 0.73 -0.51 -1.22 0.00 0.00 177.39 177.01 2kk4 s ILE 7 N -1.64 3.56 -0.92 -0.08 1.10 -1.20 -4.93 121.20 117.08 2kk4 s ILE 7 Ca 0.20 0.74 -0.25 0.00 -0.51 0.00 0.00 60.65 60.83 2kk4 s ILE 7 Cb 0.12 -3.26 -0.07 0.00 0.15 0.00 0.00 42.46 39.39 2kk4 s ILE 7 CO 0.11 -0.44 2.03 0.00 -2.11 0.00 0.00 174.94 174.54 2kk4 s MET 9 N 7.33 4.32 -0.04 0.00 -1.94 -1.26 -4.81 119.30 122.90 2kk4 s MET 9 Ca 0.74 1.94 -0.26 0.00 -1.71 0.00 0.00 55.69 56.41 2kk4 s MET 9 Cb -0.07 -2.94 -0.04 0.00 2.01 0.00 0.00 34.83 33.79 2kk4 s MET 9 CO 0.03 -0.12 0.80 0.71 -0.01 0.00 0.00 175.02 176.42 2kk4 s TYR 10 N -1.26 3.62 -0.35 -0.03 2.02 -0.57 -1.15 117.35 119.63 2kk4 s TYR 10 Ca 0.51 1.41 -0.24 0.00 -0.37 0.00 0.00 57.07 58.39 2kk4 s TYR 10 Cb -0.34 -2.91 0.01 0.00 -0.40 0.00 0.00 41.96 38.32 2kk4 s TYR 10 CO 0.44 0.07 0.81 0.08 -1.57 0.00 0.00 175.55 175.37 2kk4 s VAL 11 N 0.80 4.73 -0.30 0.71 1.01 -0.39 -1.19 120.40 125.77 2kk4 s VAL 11 Ca 0.42 1.03 -0.11 0.00 0.00 0.00 0.00 61.98 63.32 2kk4 s VAL 11 Cb -0.19 -4.21 -0.03 0.00 0.00 0.00 0.00 36.38 31.95 2kk4 s VAL 11 CO 0.22 -0.39 0.18 -0.36 0.00 0.00 0.00 175.10 174.75 2kk4 s PHE 12 N 3.12 3.20 -0.87 5.22 0.40 0.35 -0.58 117.98 128.81 2kk4 s PHE 12 Ca 0.33 -0.20 -0.25 0.00 -0.60 0.00 0.00 56.93 56.21 2kk4 s PHE 12 Cb -0.13 -2.39 0.03 0.00 0.51 0.00 0.00 43.02 41.03 2kk4 s PHE 12 CO 0.16 -0.31 1.48 0.21 0.70 0.00 0.00 175.22 177.46 2kk4 s LYS 13 N 1.70 3.25 2.97 0.44 2.20 0.91 -0.94 119.74 130.27 2kk4 s LYS 13 Ca 0.06 -0.56 0.00 0.00 -0.36 0.00 0.00 55.97 55.11 2kk4 s LYS 13 Cb -0.17 -4.83 0.00 0.00 -1.51 0.00 0.00 37.83 31.33 2kk4 s LYS 13 CO 0.09 -2.37 0.00 0.41 -0.36 0.00 0.00 175.35 173.12 2kk4 n GLY 14 N 6.25 1.22 0.15 5.54 0.00 0.05 -2.31 105.19 116.08 2kk4 n GLY 14 Ca 0.22 0.30 -0.19 0.00 0.00 0.00 0.00 46.02 46.35 2kk4 n GLY 14 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2kk4 n GLU 15 N 0.00 0.55 -2.65 1.61 1.02 -1.26 -4.83 120.64 115.08 2kk4 n GLU 15 Ca 0.00 0.16 -0.37 0.00 -0.02 0.00 0.00 57.16 56.93 2kk4 n GLU 15 Cb 0.00 -1.43 -0.05 0.00 -0.02 0.00 0.00 31.44 29.94 2kk4 n GLU 15 CO 0.00 0.00 0.00 -1.83 1.18 0.00 0.00 177.13 176.48 2kk4 s GLU 16 N -2.45 4.35 -0.48 3.49 -1.05 -0.98 -4.95 118.70 116.62 2kk4 s GLU 16 Ca -0.32 1.43 -0.27 0.00 -0.15 0.00 0.00 54.97 55.65 2kk4 s GLU 16 Cb 0.09 -2.64 -0.02 0.00 -0.44 0.00 0.00 34.13 31.13 2kk4 s GLU 16 CO 0.50 0.04 1.78 0.45 0.95 0.00 0.00 175.26 178.98 2kk4 s SER 17 N -1.60 5.63 -0.08 0.83 0.15 -1.26 -0.06 113.70 117.31 2kk4 s SER 17 Ca 0.55 0.75 -0.27 0.00 0.70 0.00 0.00 55.95 57.67 2kk4 s SER 17 Cb -0.20 -2.53 -0.23 0.00 -1.71 0.00 0.00 66.02 61.35 2kk4 s SER 17 CO 0.26 -2.01 1.01 0.15 1.20 0.00 0.00 173.24 173.84 2kk4 h PHE 18 N 13.65 -0.00 0.00 3.44 3.57 -1.16 -3.46 116.94 132.97 2kk4 h PHE 18 Ca -0.29 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.21 2kk4 h PHE 18 Cb 1.16 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.90 2kk4 h PHE 18 CO 1.00 0.74 0.00 0.41 -2.23 0.00 0.00 178.31 178.24 2kk4 n GLY 19 N 0.93 1.35 2.79 2.40 0.00 -0.63 -4.77 105.19 107.26 2kk4 n GLY 19 Ca -0.09 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.78 2kk4 n GLY 19 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2kk4 s GLU 20 N 4.58 -0.03 -0.33 1.61 2.12 -0.83 -1.26 118.70 124.56 2kk4 s GLU 20 Ca 0.00 0.19 -0.28 0.00 0.36 0.00 0.00 54.97 55.23 2kk4 s GLU 20 Cb 0.00 -0.23 -0.02 0.00 0.26 0.00 0.00 34.13 34.14 2kk4 s GLU 20 CO 0.00 -0.16 1.79 0.45 -0.54 0.00 0.00 175.26 176.80 2kk4 s SER 21 N 1.01 5.91 -0.13 -1.70 0.15 -0.30 -1.01 113.70 117.62 2kk4 s SER 21 Ca -0.08 1.31 -0.02 0.00 0.70 0.00 0.00 55.95 57.86 2kk4 s SER 21 Cb -0.12 -2.53 -0.08 0.00 -1.71 0.00 0.00 66.02 61.59 2kk4 s SER 21 CO -0.03 -1.69 -0.14 0.00 1.20 0.00 0.00 173.24 172.58 2kk4 n ILE 22 N 7.41 0.75 -4.10 6.45 0.00 -1.01 -4.23 119.36 124.62 2kk4 n ILE 22 Ca 0.23 -0.25 -0.10 0.00 0.00 0.00 0.00 62.75 62.62 2kk4 n ILE 22 Cb 0.47 -1.23 -0.09 0.00 0.00 0.00 0.00 39.64 38.79 2kk4 n ILE 22 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 2kk4 s ASP 23 N -5.62 0.14 0.00 9.51 2.15 -1.08 -5.05 116.67 116.72 2kk4 s ASP 23 Ca -0.18 -1.16 0.00 0.00 0.43 0.00 0.00 52.55 51.64 2kk4 s ASP 23 Cb 0.06 0.40 -0.00 0.00 -0.30 0.00 0.00 42.92 43.07 2kk4 s ASP 23 CO 0.28 -0.86 -0.01 -0.69 -0.17 0.00 0.00 175.17 173.72 2kk4 s VAL 24 N -4.07 0.04 -0.04 1.11 1.01 -1.26 -0.44 120.40 116.76 2kk4 s VAL 24 Ca 0.28 -0.10 -0.01 0.00 0.00 0.00 0.00 61.98 62.14 2kk4 s VAL 24 Cb 0.05 -0.06 0.03 0.00 0.00 0.00 0.00 36.38 36.41 2kk4 s VAL 24 CO 0.06 -0.04 0.08 -0.72 0.00 0.00 0.00 175.10 174.48 2kk4 s TYR 25 N -0.15 -0.05 0.00 5.22 1.13 -0.42 -4.92 117.35 118.17 2kk4 s TYR 25 Ca -0.01 0.27 0.00 0.00 -1.41 0.00 0.00 57.07 55.92 2kk4 s TYR 25 Cb -0.01 -0.18 0.00 0.00 -1.10 0.00 0.00 41.96 40.67 2kk4 s TYR 25 CO -0.00 -0.12 0.00 0.41 -2.51 0.00 0.00 175.55 173.33 2kk4 n GLY 26 N 4.21 1.05 0.38 5.49 0.00 -1.26 -1.28 105.19 113.78 2kk4 n GLY 26 Ca -0.27 0.46 0.08 0.00 0.00 0.00 0.00 46.02 46.28 2kk4 n GLY 26 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2kk4 n ASP 27 N 10.93 2.17 -3.87 1.61 8.00 -1.26 -5.00 116.55 129.13 2kk4 n ASP 27 Ca 0.00 -3.45 -0.23 0.00 0.71 0.00 0.00 54.79 51.82 2kk4 n ASP 27 Cb 0.00 -0.49 -0.17 0.00 -0.02 0.00 0.00 41.12 40.45 2kk4 n ASP 27 CO 0.00 0.00 0.00 -0.31 -0.39 0.00 0.00 177.20 176.50 2kk4 s TYR 28 N -3.04 0.91 -0.38 1.24 2.02 -0.40 -1.55 117.35 116.15 2kk4 s TYR 28 Ca 0.36 -0.32 -0.29 0.00 -0.37 0.00 0.00 57.07 56.45 2kk4 s TYR 28 Cb 0.33 -0.84 0.02 0.00 -0.40 0.00 0.00 41.96 41.06 2kk4 s TYR 28 CO -0.01 -0.30 1.08 -1.17 -1.57 0.00 0.00 175.55 173.58 2kk4 s LEU 29 N 1.37 3.84 -0.49 -1.29 2.96 0.27 -1.30 118.68 124.04 2kk4 s LEU 29 Ca -0.03 0.79 -0.28 0.00 -0.22 0.00 0.00 54.13 54.39 2kk4 s LEU 29 Cb -0.13 -3.51 -0.00 0.00 0.50 0.00 0.00 46.19 43.05 2kk4 s LEU 29 CO -0.03 -1.00 1.60 -0.63 -1.32 0.00 0.00 176.35 174.97 2kk4 s ILE 30 N 3.90 3.64 -0.28 6.68 -1.09 0.42 -1.17 121.20 133.30 2kk4 s ILE 30 Ca 0.45 0.57 -0.10 0.00 -2.23 0.00 0.00 60.65 59.35 2kk4 s ILE 30 Cb -0.10 -4.10 -0.03 0.00 -1.58 0.00 0.00 42.46 36.64 2kk4 s ILE 30 CO 0.21 -0.86 0.14 -0.69 -1.23 0.00 0.00 174.94 172.52 2kk4 s VAL 31 N 6.77 4.77 -0.24 2.92 1.01 -0.68 -2.42 120.40 132.53 2kk4 s VAL 31 Ca 0.64 -0.14 -0.29 0.00 0.00 0.00 0.00 61.98 62.18 2kk4 s VAL 31 Cb -0.14 -3.32 -0.01 0.00 0.00 0.00 0.00 36.38 32.91 2kk4 s VAL 31 CO 0.28 0.21 1.32 -0.75 0.00 0.00 0.00 175.10 176.15 2kk4 s LYS 32 N 1.67 4.02 -0.34 2.72 2.36 -0.18 -1.14 119.74 128.85 2kk4 s LYS 32 Ca 0.06 1.45 0.02 0.00 -2.55 0.00 0.00 55.97 54.94 2kk4 s LYS 32 Cb -0.16 -3.85 0.10 0.00 -1.05 0.00 0.00 37.83 32.87 2kk4 s LYS 32 CO 0.07 -0.98 0.09 0.14 1.55 0.00 0.00 175.35 176.22 2kk4 s VAL 33 N 4.13 1.59 0.00 4.02 -7.23 -0.44 -1.97 120.40 120.50 2kk4 s VAL 33 Ca 0.57 -1.95 0.00 0.00 -1.81 0.00 0.00 61.98 58.80 2kk4 s VAL 33 Cb -0.19 -2.18 0.00 0.00 0.56 0.00 0.00 36.38 34.56 2kk4 s VAL 33 CO 0.21 -0.66 0.00 0.61 -0.31 0.00 0.00 175.10 174.95 2kk4 n GLY 34 N 4.46 0.73 0.01 2.32 0.00 -1.26 -1.54 105.19 109.90 2kk4 n GLY 34 Ca 0.01 0.52 0.02 0.00 0.00 0.00 0.00 46.02 46.57 2kk4 n GLY 34 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2kk4 n THR 35 N 0.00 0.07 -3.78 2.61 -2.24 -1.26 -5.07 114.28 104.60 2kk4 n THR 35 Ca 0.00 -0.15 -0.24 0.00 -2.27 0.00 0.00 64.05 61.40 2kk4 n THR 35 Cb 0.00 0.13 -0.02 0.00 -2.10 0.00 0.00 70.33 68.34 2kk4 n THR 35 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 2kk4 s GLU 36 N -2.33 2.34 -0.27 -0.78 2.02 -0.59 -5.12 118.70 113.97 2kk4 s GLU 36 Ca -0.02 -1.82 0.03 0.00 0.02 0.00 0.00 54.97 53.18 2kk4 s GLU 36 Cb 0.03 -2.19 0.07 0.00 0.10 0.00 0.00 34.13 32.13 2kk4 s GLU 36 CO 0.23 -0.41 -0.08 -0.06 0.02 0.00 0.00 175.26 174.96 2kk4 s PHE 37 N -2.64 3.19 -0.48 1.61 0.40 -1.26 -1.33 117.98 117.47 2kk4 s PHE 37 Ca 0.41 -2.33 -0.18 0.00 -0.60 0.00 0.00 56.93 54.23 2kk4 s PHE 37 Cb -0.02 -2.01 0.06 0.00 0.51 0.00 0.00 43.02 41.56 2kk4 s PHE 37 CO 0.24 -0.87 0.51 -0.51 0.70 0.00 0.00 175.22 175.29 2kk4 s LEU 38 N 1.12 5.19 -0.90 -0.37 2.01 -0.29 -4.39 118.68 121.05 2kk4 s LEU 38 Ca -0.06 -1.02 -0.23 0.00 0.01 0.00 0.00 54.13 52.83 2kk4 s LEU 38 Cb -0.20 -2.34 0.06 0.00 0.01 0.00 0.00 46.19 43.72 2kk4 s LEU 38 CO -0.06 -0.76 1.29 0.00 1.01 0.00 0.00 176.35 177.84 2kk4 s ALA 39 N 2.20 2.90 0.18 4.21 0.00 -0.82 -1.69 121.76 128.74 2kk4 s ALA 39 Ca 0.11 -2.12 -0.30 0.00 0.00 0.00 0.00 51.96 49.65 2kk4 s ALA 39 Cb -0.21 -4.30 -0.08 0.00 0.00 0.00 0.00 23.12 18.54 2kk4 s ALA 39 CO 0.10 -3.32 1.03 0.14 0.00 0.00 0.00 175.76 173.70 2kk4 s VAL 40 N 4.58 4.06 0.61 0.00 -7.23 -0.32 -4.61 120.40 117.50 2kk4 s VAL 40 Ca 0.38 1.84 -0.19 0.00 -1.81 0.00 0.00 61.98 62.20 2kk4 s VAL 40 Cb -0.05 -4.17 -0.03 0.00 0.56 0.00 0.00 36.38 32.69 2kk4 s VAL 40 CO -0.02 0.34 1.27 -2.16 -0.31 0.00 0.00 175.10 174.22 2kk4 s PRO 41 N -0.52 2.82 0.52 4.82 0.04 -1.26 -0.57 135.00 140.85 2kk4 s PRO 41 Ca 0.46 2.00 0.24 0.00 0.04 0.00 0.00 61.00 63.75 2kk4 s PRO 41 Cb -0.27 -1.95 1.41 0.00 0.04 0.00 0.00 34.50 33.73 2kk4 s PRO 41 CO 0.33 -1.37 2.09 0.87 0.04 0.00 0.00 177.00 178.96 2kk4 h LYS 42 N 0.85 0.00 0.00 4.56 1.79 -1.66 -1.10 116.57 121.01 2kk4 h LYS 42 Ca -0.51 0.00 -0.03 0.00 -2.18 0.00 0.00 60.65 57.93 2kk4 h LYS 42 Cb 1.32 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 31.96 2kk4 h LYS 42 CO 0.55 0.11 -0.13 1.57 -1.08 0.00 0.00 179.45 180.47 2kk4 h LYS 43 N 0.00 0.00 0.00 3.15 2.10 -1.91 -2.73 116.57 117.17 2kk4 h LYS 43 Ca -0.00 0.00 -0.10 0.00 -2.00 0.00 0.00 60.65 58.55 2kk4 h LYS 43 Cb 0.27 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.58 2kk4 h LYS 43 CO 0.01 0.13 -0.45 1.03 -2.00 0.00 0.00 179.45 178.17 2kk4 h SER 44 N 0.00 0.00 -2.65 7.07 0.87 -1.50 -3.43 113.55 113.90 2kk4 h SER 44 Ca -0.00 0.00 -0.56 0.00 -1.23 0.00 0.00 61.79 60.00 2kk4 h SER 44 Cb 0.49 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 62.43 2kk4 h SER 44 CO 0.02 0.45 1.16 -0.63 -0.53 0.00 0.00 176.83 177.30 2kk4 s ILE 45 N -3.61 3.58 -0.21 2.23 1.09 -1.03 -0.79 121.20 122.46 2kk4 s ILE 45 Ca -0.00 0.66 -0.18 0.00 -1.10 0.00 0.00 60.65 60.03 2kk4 s ILE 45 Cb 0.11 -3.57 -0.19 0.00 -1.06 0.00 0.00 42.46 37.76 2kk4 s ILE 45 CO 0.71 -0.22 0.12 0.29 -0.10 0.00 0.00 174.94 175.74 2kk4 n LYS 46 N 7.66 0.60 -4.00 2.79 4.76 0.37 -4.95 118.16 125.37 2kk4 n LYS 46 Ca 0.19 0.47 -0.11 0.00 -2.87 0.00 0.00 58.31 55.99 2kk4 n LYS 46 Cb 0.45 -1.69 -0.12 0.00 -1.84 0.00 0.00 35.03 31.83 2kk4 n LYS 46 CO 0.00 0.00 0.00 0.45 -1.37 0.00 0.00 177.40 176.48 2kk4 s SER 47 N -6.99 0.41 -0.12 4.39 0.15 -0.66 -5.03 113.70 105.85 2kk4 s SER 47 Ca -0.30 -0.40 0.02 0.00 0.70 0.00 0.00 55.95 55.97 2kk4 s SER 47 Cb 0.08 0.05 0.01 0.00 -1.71 0.00 0.00 66.02 64.45 2kk4 s SER 47 CO 0.59 -0.20 -0.20 0.54 1.20 0.00 0.00 173.24 175.18 2kk4 s VAL 48 N -1.10 1.85 0.20 4.45 0.11 -1.26 -1.40 120.40 123.24 2kk4 s VAL 48 Ca -0.10 -0.86 -0.00 0.00 -2.93 0.00 0.00 61.98 58.09 2kk4 s VAL 48 Cb -0.08 -1.64 -0.04 0.00 -1.53 0.00 0.00 36.38 33.09 2kk4 s VAL 48 CO -0.00 0.51 0.09 -1.61 -3.33 0.00 0.00 175.10 170.76 2kk4 s GLU 49 N 0.79 1.19 -0.54 1.54 2.02 0.09 -5.04 118.70 118.76 2kk4 s GLU 49 Ca -0.09 -1.62 -0.26 0.00 0.02 0.00 0.00 54.97 53.02 2kk4 s GLU 49 Cb -0.16 0.08 -0.05 0.00 0.10 0.00 0.00 34.13 34.10 2kk4 s GLU 49 CO -0.00 -0.32 2.21 -0.51 0.02 0.00 0.00 175.26 176.66 2kk4 s ASP 50 N -3.18 4.73 0.00 -0.19 1.11 -1.26 -2.44 116.67 115.44 2kk4 s ASP 50 Ca 0.34 0.79 0.00 0.00 0.18 0.00 0.00 52.55 53.86 2kk4 s ASP 50 Cb 0.07 -2.51 0.00 0.00 1.07 0.00 0.00 42.92 41.55 2kk4 s ASP 50 CO 0.10 -2.71 0.00 0.61 1.18 0.00 0.00 175.17 174.34 2kk4 n GLY 51 N 5.90 0.85 2.92 0.21 0.00 -1.26 -5.02 105.19 108.79 2kk4 n GLY 51 Ca 0.31 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 46.09 2kk4 n GLY 51 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2kk4 s ARG 52 N -0.26 1.33 -0.37 1.61 0.52 -1.02 -1.51 118.95 119.25 2kk4 s ARG 52 Ca 0.00 -0.23 -0.01 0.00 -0.52 0.00 0.00 55.73 54.97 2kk4 s ARG 52 Cb 0.00 -1.31 0.10 0.00 0.52 0.00 0.00 34.95 34.26 2kk4 s ARG 52 CO 0.00 -0.15 0.12 0.42 0.02 0.00 0.00 175.30 175.72 2kk4 s ILE 53 N 1.27 2.99 -0.35 1.52 -1.09 -0.34 -0.73 121.20 124.47 2kk4 s ILE 53 Ca -0.04 -1.98 -0.24 0.00 -2.23 0.00 0.00 60.65 56.16 2kk4 s ILE 53 Cb -0.14 -3.01 0.01 0.00 -1.58 0.00 0.00 42.46 37.74 2kk4 s ILE 53 CO -0.03 -0.55 0.83 -0.69 -1.23 0.00 0.00 174.94 173.28 2kk4 s VAL 54 N 1.11 4.71 0.50 2.92 1.01 -0.49 -0.50 120.40 129.65 2kk4 s VAL 54 Ca 0.06 1.07 0.07 0.00 0.00 0.00 0.00 61.98 63.18 2kk4 s VAL 54 Cb -0.21 -4.23 0.02 0.00 0.00 0.00 0.00 36.38 31.96 2kk4 s VAL 54 CO -0.04 -0.41 0.46 0.27 0.00 0.00 0.00 175.10 175.38 2kk4 s ILE 55 N 3.17 2.13 0.00 2.22 -4.36 -0.11 -0.48 121.20 123.77 2kk4 s ILE 55 Ca 0.34 -1.35 0.00 0.00 -0.26 0.00 0.00 60.65 59.38 2kk4 s ILE 55 Cb -0.13 -2.49 0.00 0.00 1.25 0.00 0.00 42.46 41.09 2kk4 s ILE 55 CO 0.16 0.00 0.00 0.61 0.24 0.00 0.00 174.94 175.95 2kk4 n GLY 56 N -1.76 4.19 3.86 6.27 0.00 0.03 -0.77 105.19 117.01 2kk4 n GLY 56 Ca 0.03 -1.70 -0.31 0.00 0.00 0.00 0.00 46.02 44.04 2kk4 n GLY 56 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2kk4 s GLU 57 N 4.31 3.75 0.14 1.61 8.01 -1.26 -4.69 118.70 130.58 2kk4 s GLU 57 Ca 0.00 0.74 -0.25 0.00 0.01 0.00 0.00 54.97 55.47 2kk4 s GLU 57 Cb 0.00 -2.17 0.07 0.00 -4.31 0.00 0.00 34.13 27.72 2kk4 s GLU 57 CO 0.00 -0.34 0.99 -0.59 0.01 0.00 0.00 175.26 175.33 2kk4 s PHE 58 N -2.81 -0.11 -0.91 1.61 -0.71 -1.26 -4.80 117.98 109.00 2kk4 s PHE 58 Ca 0.55 -0.20 -0.24 0.00 -1.04 0.00 0.00 56.93 56.01 2kk4 s PHE 58 Cb -0.10 0.64 0.05 0.00 -1.21 0.00 0.00 43.02 42.40 2kk4 s PHE 58 CO 0.41 -0.80 1.35 -0.51 -1.34 0.00 0.00 175.22 174.33 2kk4 s ASP 59 N -2.98 6.39 0.13 1.98 1.01 -1.26 -4.87 116.67 117.06 2kk4 s ASP 59 Ca 0.13 -1.17 -0.11 0.00 0.71 0.00 0.00 52.55 52.10 2kk4 s ASP 59 Cb -0.01 -2.55 -0.09 0.00 1.01 0.00 0.00 42.92 41.29 2kk4 s ASP 59 CO 0.02 -1.57 1.41 -0.33 0.21 0.00 0.00 175.17 174.91 2kk4 h GLU 60 N 9.78 0.89 -0.53 8.23 5.08 -1.98 0.11 114.58 136.16 2kk4 h GLU 60 Ca 0.03 -0.56 -0.08 0.00 -1.00 0.00 0.00 59.36 57.75 2kk4 h GLU 60 Cb 1.03 0.06 -0.02 0.00 0.50 0.00 0.00 28.75 30.32 2kk4 h GLU 60 CO 1.35 1.20 0.02 0.93 -1.00 0.00 0.00 179.01 181.50 2kk4 h GLU 61 N 0.68 0.88 -0.19 2.33 4.39 -2.00 -1.29 114.58 119.38 2kk4 h GLU 61 Ca 0.02 -0.24 -0.18 0.00 0.34 0.00 0.00 59.36 59.29 2kk4 h GLU 61 Cb 1.15 -0.10 -0.00 0.00 -0.10 0.00 0.00 28.75 29.70 2kk4 h GLU 61 CO 0.12 0.87 -0.61 0.93 -1.16 0.00 0.00 179.01 179.16 2kk4 h GLU 62 N 0.82 0.66 -0.24 2.33 5.08 -1.95 -2.90 114.58 118.39 2kk4 h GLU 62 Ca 0.16 -0.45 -0.09 0.00 -1.00 0.00 0.00 59.36 57.97 2kk4 h GLU 62 Cb 0.47 0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.77 2kk4 h GLU 62 CO 0.02 1.07 -0.25 0.00 -1.00 0.00 0.00 179.01 178.86 2kk4 h ALA 63 N 0.82 1.13 -0.05 3.43 0.00 -0.45 -1.95 119.26 122.19 2kk4 h ALA 63 Ca -0.01 -0.34 -0.13 0.00 0.00 0.00 0.00 54.91 54.44 2kk4 h ALA 63 Cb 1.19 -0.12 0.01 0.00 0.00 0.00 0.00 17.79 18.87 2kk4 h ALA 63 CO 0.12 0.55 -0.47 0.07 0.00 0.00 0.00 179.25 179.52 2kk4 h ARG 64 N 0.40 0.41 -0.48 0.00 0.11 -1.30 -1.27 114.38 112.26 2kk4 h ARG 64 Ca 0.06 -0.37 -0.09 0.00 0.10 0.00 0.00 59.98 59.69 2kk4 h ARG 64 Cb 0.65 0.09 -0.02 0.00 1.11 0.00 0.00 29.97 31.80 2kk4 h ARG 64 CO 0.05 1.02 -0.05 1.05 0.10 0.00 0.00 179.97 182.13 2kk4 h GLU 65 N -0.08 0.83 0.00 0.08 4.11 -1.35 0.18 114.58 118.35 2kk4 h GLU 65 Ca -0.04 -0.26 -0.03 0.00 0.07 0.00 0.00 59.36 59.11 2kk4 h GLU 65 Cb 1.14 -0.08 -0.00 0.00 0.50 0.00 0.00 28.75 30.31 2kk4 h GLU 65 CO 0.09 0.87 -0.27 1.37 0.07 0.00 0.00 179.01 181.14 2kk4 h LEU 66 N 0.76 0.00 -0.73 3.06 8.10 -1.48 -1.62 115.31 123.40 2kk4 h LEU 66 Ca 0.14 0.00 -0.13 0.00 0.11 0.00 0.00 57.88 57.99 2kk4 h LEU 66 Cb 0.54 0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 40.75 2kk4 h LEU 66 CO 0.03 0.11 -0.50 1.23 -4.11 0.00 0.00 178.44 175.21 2kk4 h GLY 67 N 3.89 0.38 1.96 0.17 0.00 -0.53 -1.47 103.07 107.48 2kk4 h GLY 67 Ca -0.01 -0.41 -0.19 0.00 0.00 0.00 0.00 47.33 46.72 2kk4 h GLY 67 CO 0.01 0.37 -0.89 3.21 0.00 0.00 0.00 176.54 179.25 2kk4 h ARG 68 N 0.28 0.04 -0.76 4.80 3.08 -0.58 -2.06 114.38 119.16 2kk4 h ARG 68 Ca 0.01 -0.05 -0.05 0.00 0.07 0.00 0.00 59.98 59.97 2kk4 h ARG 68 Cb 0.97 0.01 -0.03 0.00 0.08 0.00 0.00 29.97 31.01 2kk4 h ARG 68 CO 0.08 0.90 0.29 -0.22 -1.07 0.00 0.00 179.97 179.95 2kk4 h LYS 69 N 0.02 1.14 -0.46 0.04 3.64 -1.22 -1.79 116.57 117.94 2kk4 h LYS 69 Ca -0.02 -0.21 0.00 0.00 -1.27 0.00 0.00 60.65 59.15 2kk4 h LYS 69 Cb 1.56 -0.18 -0.02 0.00 -0.41 0.00 0.00 32.23 33.17 2kk4 h LYS 69 CO 0.12 0.93 0.30 2.35 -2.27 0.00 0.00 179.45 180.88 2kk4 h TRP 70 N 1.11 0.59 -0.05 1.91 7.01 -1.16 -1.43 115.95 123.93 2kk4 h TRP 70 Ca 0.25 0.01 0.01 0.00 2.11 0.00 0.00 58.89 61.28 2kk4 h TRP 70 Cb 0.23 -0.20 -0.00 0.00 -2.10 0.00 0.00 29.16 27.09 2kk4 h TRP 70 CO 0.02 0.38 0.08 -0.07 -2.79 0.00 0.00 178.44 176.07 2kk4 h LEU 71 N 0.62 0.00 0.00 0.65 3.38 -0.90 0.07 115.31 119.13 2kk4 h LEU 71 Ca 0.17 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 58.08 2kk4 h LEU 71 Cb -0.06 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.69 2kk4 h LEU 71 CO -0.04 0.00 -0.37 -0.08 0.09 0.00 0.00 178.44 178.04 2kk4 h GLU 72 N 0.00 0.00 0.00 1.13 4.81 -0.82 -3.40 114.58 116.29 2kk4 h GLU 72 Ca 0.02 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.25 2kk4 h GLU 72 Cb 0.19 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.57 2kk4 h GLU 72 CO -0.00 0.66 0.00 1.05 -0.73 0.00 0.00 179.01 179.99 2kk4 h GLU 73 N -1.00 0.00 0.00 1.92 -0.00 -0.88 -3.22 114.58 111.39 2kk4 h GLU 73 Ca -0.09 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.27 2kk4 h GLU 73 Cb 0.80 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.55 2kk4 h GLU 73 CO -0.05 0.00 0.10 0.36 -0.00 0.00 0.00 179.01 179.41 2kk4 n LYS 74 N -2.36 0.11 0.00 1.06 -0.00 -0.02 -3.21 118.16 113.74 2kk4 n LYS 74 Ca 0.04 0.60 0.02 0.00 -0.00 0.00 0.00 58.31 58.97 2kk4 n LYS 74 Cb 0.36 -1.97 0.11 0.00 -0.00 0.00 0.00 35.03 33.53 2kk4 n LYS 74 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.40 177.83 2kk4 n SER 75 N -2.13 0.00 -4.77 -5.58 7.64 -1.22 -4.76 113.62 102.81 2kk4 n SER 75 Ca -0.01 -0.34 -0.38 0.00 1.01 0.00 0.00 58.87 59.15 2kk4 n SER 75 Cb 0.12 0.00 -0.01 0.00 -1.01 0.00 0.00 64.21 63.32 2kk4 n SER 75 CO 0.00 0.00 0.00 -1.59 -3.01 0.00 0.00 175.04 170.44 2kk4 s LYS 76 N -2.00 3.81 0.31 1.43 0.00 -1.20 -5.00 119.74 117.09 2kk4 s LYS 76 Ca 0.06 1.86 -0.29 0.00 0.00 0.00 0.00 55.97 57.60 2kk4 s LYS 76 Cb 0.03 -2.50 -0.11 0.00 0.00 0.00 0.00 37.83 35.25 2kk4 s LYS 76 CO 0.04 -0.54 1.44 -1.25 0.00 0.00 0.00 175.35 175.05 2kk4 s PRO 77 N -2.57 4.22 -1.53 1.78 0.04 -1.26 -4.90 135.00 130.78 2kk4 s PRO 77 Ca 0.62 2.40 -0.12 0.00 0.04 0.00 0.00 61.00 63.94 2kk4 s PRO 77 Cb -0.31 -3.05 -0.03 0.00 0.04 0.00 0.00 34.50 31.15 2kk4 s PRO 77 CO 0.38 -0.43 2.62 1.55 0.04 0.00 0.00 177.00 181.16 2kk4 n VAL 78 N 1.38 3.89 0.89 -0.36 3.14 -1.26 -4.47 118.33 121.54 2kk4 n VAL 78 Ca 0.04 -2.74 0.12 0.00 -2.96 0.00 0.00 64.34 58.80 2kk4 n VAL 78 Cb 0.40 -2.60 0.29 0.00 -1.06 0.00 0.00 33.84 30.86 2kk4 n VAL 78 CO 0.00 0.00 0.00 1.07 -6.46 0.00 0.00 176.83 171.44 2kk4 n THR 79 N 4.29 0.09 -2.54 1.55 5.66 -1.26 -4.68 114.28 117.39 2kk4 n THR 79 Ca 0.66 -0.07 -0.41 0.00 -3.05 0.00 0.00 64.05 61.18 2kk4 n THR 79 Cb 0.30 0.04 -0.01 0.00 -1.55 0.00 0.00 70.33 69.11 2kk4 n THR 79 CO 0.00 0.00 0.00 -0.22 -3.05 0.00 0.00 175.07 171.80 2kk4 s LEU 80 N -3.31 3.72 0.41 1.09 0.20 -1.26 -4.74 118.68 114.78 2kk4 s LEU 80 Ca 0.10 -2.20 0.22 0.00 0.69 0.00 0.00 54.13 52.95 2kk4 s LEU 80 Cb 0.17 -2.58 0.79 0.00 -0.43 0.00 0.00 46.19 44.13 2kk4 s LEU 80 CO 0.68 -1.37 1.77 1.05 -0.29 0.00 0.00 176.35 178.18 2kk4 h GLU 81 N 8.16 0.00 0.00 1.98 4.11 -2.00 -2.88 114.58 123.95 2kk4 h GLU 81 Ca 0.39 0.00 -0.08 0.00 0.07 0.00 0.00 59.36 59.74 2kk4 h GLU 81 Cb 0.90 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.14 2kk4 h GLU 81 CO 1.44 0.28 -0.36 1.49 0.07 0.00 0.00 179.01 181.92 2kk4 h GLU 82 N 0.00 0.00 -0.33 1.06 4.81 -1.88 -2.34 114.58 115.90 2kk4 h GLU 82 Ca -0.00 0.00 -0.16 0.00 -0.13 0.00 0.00 59.36 59.07 2kk4 h GLU 82 Cb 0.84 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.21 2kk4 h GLU 82 CO 0.04 0.36 -0.43 1.25 -0.73 0.00 0.00 179.01 179.49 2kk4 h LEU 83 N 0.00 0.91 0.00 1.64 6.46 -1.91 -2.82 115.31 119.59 2kk4 h LEU 83 Ca -0.00 -0.43 0.00 0.00 -0.12 0.00 0.00 57.88 57.32 2kk4 h LEU 83 Cb 0.68 -0.26 0.00 0.00 -0.73 0.00 0.00 40.66 40.35 2kk4 h LEU 83 CO 0.05 1.21 0.00 1.17 -0.62 0.00 0.00 178.44 180.24 2kk4 n LYS 84 N -4.03 0.00 -2.26 1.25 4.81 -1.07 -3.84 118.16 113.02 2kk4 n LYS 84 Ca -0.03 0.47 -0.41 0.00 -0.87 0.00 0.00 58.31 57.48 2kk4 n LYS 84 Cb 0.56 -1.44 0.00 0.00 0.02 0.00 0.00 35.03 34.17 2kk4 n LYS 84 CO 0.00 0.00 0.00 -1.13 1.17 0.00 0.00 177.40 177.44 2kk4 n SER 85 N -1.91 7.35 -4.70 3.14 3.41 -0.91 -4.99 113.62 115.01 2kk4 n SER 85 Ca 0.00 -3.28 -0.42 0.00 -0.26 0.00 0.00 58.87 54.91 2kk4 n SER 85 Cb 0.00 -1.33 -0.03 0.00 -0.26 0.00 0.00 64.21 62.59 2kk4 n SER 85 CO 0.00 0.00 0.00 -0.47 -0.16 0.00 0.00 175.04 174.41 2kk4 s TYR 86 N -1.77 3.09 -1.24 7.33 5.04 -1.06 -4.83 117.35 123.90 2kk4 s TYR 86 Ca 0.47 0.98 -0.20 0.00 -2.44 0.00 0.00 57.07 55.87 2kk4 s TYR 86 Cb 0.16 -3.60 -0.01 0.00 0.35 0.00 0.00 41.96 38.86 2kk4 s TYR 86 CO -0.07 -2.10 1.84 0.41 -1.34 0.00 0.00 175.55 174.29 2kk4 n GLY 87 N 3.50 1.82 1.61 8.97 0.00 -1.26 -4.07 105.19 115.77 2kk4 n GLY 87 Ca 0.12 -1.08 0.00 0.00 0.00 0.00 0.00 46.02 45.06 2kk4 n GLY 87 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 2kk4 n PHE 88 N 11.35 0.00 -4.48 1.61 7.35 -1.26 -5.08 117.46 126.95 2kk4 n PHE 88 Ca 0.47 0.00 -0.21 0.00 -0.76 0.00 0.00 57.45 56.95 2kk4 n PHE 88 Cb 0.46 0.33 -0.15 0.00 0.35 0.00 0.00 39.48 40.47 2kk4 n PHE 88 CO 0.00 0.00 0.00 0.20 -0.76 0.00 0.00 176.76 176.20 2kk4 s GLY 89 N -4.91 0.60 -0.17 7.13 0.00 -1.26 -5.11 107.32 103.59 2kk4 s GLY 89 Ca 0.00 -0.42 -0.29 0.00 0.00 0.00 0.00 44.72 44.01 2kk4 s GLY 89 CO 0.00 -0.18 1.77 -0.54 0.00 0.00 0.00 173.10 174.15 2kk4 s GLU 90 N 0.09 3.75 -0.25 2.90 2.02 -1.26 -4.94 118.70 121.01 2kk4 s GLU 90 Ca -0.02 1.89 -0.29 0.00 0.02 0.00 0.00 54.97 56.58 2kk4 s GLU 90 Cb -0.08 -4.11 -0.03 0.00 0.10 0.00 0.00 34.13 30.01 2kk4 s GLU 90 CO 0.01 -1.36 1.84 -1.21 0.02 0.00 0.00 175.26 174.56 2kk4 s GLU 91 N 4.89 3.48 0.15 1.61 2.02 -1.26 -4.88 118.70 124.71 2kk4 s GLU 91 Ca 0.79 1.68 -0.02 0.00 0.02 0.00 0.00 54.97 57.45 2kk4 s GLU 91 Cb -0.29 -4.18 -0.02 0.00 0.10 0.00 0.00 34.13 29.73 2kk4 s GLU 91 CO 0.32 -1.69 1.37 0.78 0.02 0.00 0.00 175.26 176.06 2kk4 h GLY 92 N 13.19 0.40 -1.68 -1.39 0.00 -2.01 -3.32 103.07 108.27 2kk4 h GLY 92 Ca -0.36 -0.65 -0.12 0.00 0.00 0.00 0.00 47.33 46.20 2kk4 h GLY 92 CO 1.00 0.58 -0.14 -1.84 0.00 0.00 0.00 176.54 176.14 2kk4 n GLU 93 N -3.76 1.87 -2.38 4.80 0.28 -1.26 -4.98 120.64 115.22 2kk4 n GLU 93 Ca -0.05 -3.14 -0.37 0.00 -0.16 0.00 0.00 57.16 53.44 2kk4 n GLU 93 Cb 0.78 -1.76 -0.02 0.00 1.43 0.00 0.00 31.44 31.86 2kk4 n GLU 93 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 177.13 177.17 2kk4 s GLY 94 N -2.63 1.05 0.00 -1.84 0.00 -1.25 -5.30 107.32 97.36 2kk4 s GLY 94 Ca 0.42 -2.61 0.00 0.00 0.00 0.00 0.00 44.72 42.54 2kk4 s GLY 94 CO -0.00 3.06 0.00 1.44 0.00 0.00 0.00 173.10 177.59