#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kk4 s GLY 2 N 0.00 0.34 -0.56 2.61 0.00 -1.26 -5.09 107.32 103.36 2kk4 s GLY 2 Ca 0.00 3.48 -0.27 0.00 0.00 0.00 0.00 44.72 47.93 2kk4 s GLY 2 CO 0.00 2.05 1.12 -1.58 0.00 0.00 0.00 173.10 174.69 2kk4 s HIS 3 N 0.20 2.68 -0.80 1.90 2.46 -1.26 -4.99 115.29 115.48 2kk4 s HIS 3 Ca 0.05 0.34 -0.25 0.00 0.47 0.00 0.00 55.06 55.67 2kk4 s HIS 3 Cb -0.05 -4.39 0.00 0.00 -0.13 0.00 0.00 32.58 28.02 2kk4 s HIS 3 CO -0.14 -1.49 1.62 -1.64 -2.47 0.00 0.00 174.74 170.62 2kk4 s MET 4 N 4.65 2.98 -1.29 2.88 -1.94 -1.26 -4.90 119.30 120.42 2kk4 s MET 4 Ca 0.40 -0.21 -0.06 0.00 -1.71 0.00 0.00 55.69 54.12 2kk4 s MET 4 Cb -0.09 -4.69 0.15 0.00 2.01 0.00 0.00 34.83 32.21 2kk4 s MET 4 CO 0.25 -2.59 2.21 -3.47 -0.01 0.00 0.00 175.02 171.41 2kk4 n ASP 5 N 11.21 7.35 -0.02 3.03 2.03 -1.26 -4.16 116.55 134.73 2kk4 n ASP 5 Ca 0.22 -3.18 0.00 0.00 0.52 0.00 0.00 54.79 52.35 2kk4 n ASP 5 Cb 0.50 -1.37 0.00 0.00 -0.72 0.00 0.00 41.12 39.53 2kk4 n ASP 5 CO 0.00 0.00 0.00 0.18 -1.92 0.00 0.00 177.20 175.46 2kk4 n LEU 6 N 2.01 1.06 -4.66 -2.67 4.32 -1.26 -5.06 117.00 110.73 2kk4 n LEU 6 Ca 0.56 -1.01 -0.42 0.00 -0.02 0.00 0.00 56.01 55.11 2kk4 n LEU 6 Cb 0.27 -0.00 -0.03 0.00 -1.62 0.00 0.00 43.42 42.05 2kk4 n LEU 6 CO 0.70 0.26 1.28 -0.51 -1.22 0.00 0.00 177.39 177.90 2kk4 s ILE 7 N -0.06 3.74 -0.25 -0.08 2.07 -1.26 -4.97 121.20 120.39 2kk4 s ILE 7 Ca 0.01 0.93 -0.27 0.00 -1.41 0.00 0.00 60.65 59.91 2kk4 s ILE 7 Cb 0.00 -3.60 0.14 0.00 0.13 0.00 0.00 42.46 39.14 2kk4 s ILE 7 CO 0.01 -0.07 1.14 0.00 -1.91 0.00 0.00 174.94 174.10 2kk4 s MET 9 N -0.27 0.40 0.32 0.00 0.00 -1.24 -5.01 119.30 113.50 2kk4 s MET 9 Ca 0.03 0.41 -0.28 0.00 0.00 0.00 0.00 55.69 55.85 2kk4 s MET 9 Cb -0.03 0.19 -0.09 0.00 0.00 0.00 0.00 34.83 34.89 2kk4 s MET 9 CO -0.06 -0.05 1.13 -0.47 0.00 0.00 0.00 175.02 175.57 2kk4 s TYR 10 N 0.07 3.39 -0.12 4.11 6.14 -1.25 -1.21 117.35 128.49 2kk4 s TYR 10 Ca -0.01 1.63 0.03 0.00 0.64 0.00 0.00 57.07 59.36 2kk4 s TYR 10 Cb -0.02 -3.34 0.00 0.00 0.42 0.00 0.00 41.96 39.02 2kk4 s TYR 10 CO 0.01 -0.85 -0.22 0.08 0.64 0.00 0.00 175.55 175.20 2kk4 s VAL 11 N -1.25 2.15 -0.13 3.14 1.01 -0.50 -0.48 120.40 124.33 2kk4 s VAL 11 Ca 0.48 -0.97 -0.02 0.00 0.00 0.00 0.00 61.98 61.47 2kk4 s VAL 11 Cb -0.32 -1.84 -0.03 0.00 0.00 0.00 0.00 36.38 34.19 2kk4 s VAL 11 CO 0.41 0.55 -0.04 -0.36 0.00 0.00 0.00 175.10 175.66 2kk4 s PHE 12 N 0.56 3.01 -1.20 5.22 0.40 0.10 -1.43 117.98 124.64 2kk4 s PHE 12 Ca -0.13 -0.20 -0.17 0.00 -0.60 0.00 0.00 56.93 55.82 2kk4 s PHE 12 Cb -0.17 -1.89 0.11 0.00 0.51 0.00 0.00 43.02 41.58 2kk4 s PHE 12 CO 0.04 0.08 1.54 0.21 0.70 0.00 0.00 175.22 177.79 2kk4 s LYS 13 N 0.01 3.93 4.12 0.44 2.20 0.54 -1.06 119.74 129.92 2kk4 s LYS 13 Ca 0.00 -2.04 0.00 0.00 -0.36 0.00 0.00 55.97 53.57 2kk4 s LYS 13 Cb -0.13 -5.30 0.00 0.00 -1.51 0.00 0.00 37.83 30.88 2kk4 s LYS 13 CO 0.03 -2.05 0.00 0.41 -0.36 0.00 0.00 175.35 173.38 2kk4 n GLY 14 N 5.20 1.29 0.08 5.54 0.00 0.19 -2.29 105.19 115.21 2kk4 n GLY 14 Ca 0.40 0.23 -0.06 0.00 0.00 0.00 0.00 46.02 46.60 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 0.67 -3.41 1.61 4.71 -1.26 -4.86 120.64 118.10 2kk4 n GLU 15 Ca 0.00 0.04 -0.30 0.00 -0.01 0.00 0.00 57.16 56.89 2kk4 n GLU 15 Cb 0.00 -1.60 -0.04 0.00 -1.01 0.00 0.00 31.44 28.79 2kk4 n GLU 15 CO 0.00 0.00 0.00 -1.83 0.09 0.00 0.00 177.13 175.39 2kk4 s GLU 16 N -2.71 3.69 -0.04 3.49 -1.05 -0.97 -5.06 118.70 116.06 2kk4 s GLU 16 Ca -0.08 0.09 -0.30 0.00 -0.15 0.00 0.00 54.97 54.53 2kk4 s GLU 16 Cb 0.08 -2.67 -0.04 0.00 -0.44 0.00 0.00 34.13 31.06 2kk4 s GLU 16 CO 0.84 0.28 1.26 0.45 0.95 0.00 0.00 175.26 179.04 2kk4 s SER 17 N -2.77 7.00 -0.19 0.83 0.15 -1.26 -0.34 113.70 117.12 2kk4 s SER 17 Ca 0.45 1.89 -0.16 0.00 0.70 0.00 0.00 55.95 58.83 2kk4 s SER 17 Cb -0.11 -2.56 -0.07 0.00 -1.71 0.00 0.00 66.02 61.57 2kk4 s SER 17 CO 0.26 -0.62 -0.32 0.33 1.20 0.00 0.00 173.24 174.09 2kk4 n PHE 18 N 5.27 0.15 0.00 3.44 7.35 -0.89 -4.72 117.46 128.05 2kk4 n PHE 18 Ca 0.12 0.06 0.00 0.00 -0.76 0.00 0.00 57.45 56.87 2kk4 n PHE 18 Cb 0.45 -0.61 0.00 0.00 0.35 0.00 0.00 39.48 39.68 2kk4 n PHE 18 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 2kk4 n GLY 19 N 1.46 -0.85 3.04 7.13 0.00 -0.51 -4.69 105.19 110.77 2kk4 n GLY 19 Ca -0.18 -0.15 -0.13 0.00 0.00 0.00 0.00 46.02 45.56 2kk4 n GLY 19 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2kk4 s GLU 20 N -0.73 0.19 -0.19 1.61 -1.05 -0.73 -1.41 118.70 116.38 2kk4 s GLU 20 Ca 0.00 0.28 -0.29 0.00 -0.15 0.00 0.00 54.97 54.81 2kk4 s GLU 20 Cb 0.00 0.05 -0.02 0.00 -0.44 0.00 0.00 34.13 33.72 2kk4 s GLU 20 CO 0.00 -0.05 1.37 -1.54 0.95 0.00 0.00 175.26 175.98 2kk4 s SER 21 N 0.32 6.77 -0.18 0.83 1.04 -0.35 -0.38 113.70 121.76 2kk4 s SER 21 Ca -0.02 1.64 0.02 0.00 0.48 0.00 0.00 55.95 58.07 2kk4 s SER 21 Cb -0.03 -2.54 -0.22 0.00 0.10 0.00 0.00 66.02 63.33 2kk4 s SER 21 CO -0.01 -0.92 0.13 0.00 0.98 0.00 0.00 173.24 173.42 2kk4 n ILE 22 N 5.71 1.61 -3.90 -1.02 0.00 -0.45 -3.61 119.36 117.70 2kk4 n ILE 22 Ca 0.15 -0.66 -0.10 0.00 0.00 0.00 0.00 62.75 62.14 2kk4 n ILE 22 Cb 0.45 -1.39 -0.00 0.00 0.00 0.00 0.00 39.64 38.69 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 -6.56 0.19 -0.14 9.51 2.15 -1.08 -4.90 116.67 115.84 2kk4 s ASP 23 Ca -0.24 -1.15 -0.12 0.00 0.43 0.00 0.00 52.55 51.47 2kk4 s ASP 23 Cb 0.08 0.77 0.04 0.00 -0.30 0.00 0.00 42.92 43.50 2kk4 s ASP 23 CO 0.72 -1.50 0.37 0.54 -0.17 0.00 0.00 175.17 175.12 2kk4 s VAL 24 N -2.85 -0.01 -0.02 1.11 0.11 -1.26 -0.33 120.40 117.15 2kk4 s VAL 24 Ca 0.19 0.02 0.01 0.00 -2.93 0.00 0.00 61.98 59.27 2kk4 s VAL 24 Cb -0.04 -0.52 0.01 0.00 -1.53 0.00 0.00 36.38 34.31 2kk4 s VAL 24 CO 0.13 0.01 -0.03 -0.72 -3.33 0.00 0.00 175.10 171.15 2kk4 s TYR 25 N 0.39 0.48 0.00 1.54 1.13 -0.66 -4.94 117.35 115.30 2kk4 s TYR 25 Ca -0.02 -0.09 0.00 0.00 -1.41 0.00 0.00 57.07 55.55 2kk4 s TYR 25 Cb -0.04 -0.43 0.00 0.00 -1.10 0.00 0.00 41.96 40.39 2kk4 s TYR 25 CO -0.02 -0.10 0.00 0.41 -2.51 0.00 0.00 175.55 173.34 2kk4 n GLY 26 N 3.66 1.03 0.22 5.49 0.00 -1.26 -1.35 105.19 112.98 2kk4 n GLY 26 Ca -0.21 0.43 0.03 0.00 0.00 0.00 0.00 46.02 46.27 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 10.51 2.38 -3.96 1.61 9.92 -1.26 -4.99 116.55 130.76 2kk4 n ASP 27 Ca 0.00 -2.17 -0.30 0.00 -0.53 0.00 0.00 54.79 51.78 2kk4 n ASP 27 Cb 0.00 -0.14 -0.16 0.00 -0.64 0.00 0.00 41.12 40.19 2kk4 n ASP 27 CO 0.00 0.00 0.00 -0.31 0.13 0.00 0.00 177.20 177.02 2kk4 s TYR 28 N -1.30 2.41 -0.44 1.24 2.02 -0.46 -1.69 117.35 119.14 2kk4 s TYR 28 Ca 0.12 -1.71 -0.29 0.00 -0.37 0.00 0.00 57.07 54.82 2kk4 s TYR 28 Cb 0.08 -1.60 0.02 0.00 -0.40 0.00 0.00 41.96 40.06 2kk4 s TYR 28 CO 0.05 -0.76 1.25 -1.17 -1.57 0.00 0.00 175.55 173.35 2kk4 s LEU 29 N 1.39 3.63 -0.64 -1.29 2.96 0.44 -1.65 118.68 123.53 2kk4 s LEU 29 Ca -0.04 0.65 -0.27 0.00 -0.22 0.00 0.00 54.13 54.25 2kk4 s LEU 29 Cb -0.18 -3.55 -0.01 0.00 0.50 0.00 0.00 46.19 42.95 2kk4 s LEU 29 CO -0.07 -1.32 1.74 -0.63 -1.32 0.00 0.00 176.35 174.75 2kk4 s ILE 30 N 4.84 3.43 -0.35 6.68 -1.09 0.55 -1.30 121.20 133.96 2kk4 s ILE 30 Ca 0.54 0.25 -0.12 0.00 -2.23 0.00 0.00 60.65 59.09 2kk4 s ILE 30 Cb -0.10 -4.14 0.00 0.00 -1.58 0.00 0.00 42.46 36.64 2kk4 s ILE 30 CO 0.32 -1.10 0.22 -0.69 -1.23 0.00 0.00 174.94 172.45 2kk4 s VAL 31 N 8.36 4.95 -0.18 2.92 1.01 -0.39 -1.34 120.40 135.73 2kk4 s VAL 31 Ca 0.61 -0.50 -0.29 0.00 0.00 0.00 0.00 61.98 61.79 2kk4 s VAL 31 Cb -0.12 -3.63 -0.01 0.00 0.00 0.00 0.00 36.38 32.62 2kk4 s VAL 31 CO 0.20 -0.10 1.22 -0.75 0.00 0.00 0.00 175.10 175.66 2kk4 s LYS 32 N 1.65 4.24 0.01 2.72 2.47 0.49 -1.14 119.74 130.18 2kk4 s LYS 32 Ca 0.05 1.60 0.03 0.00 -1.56 0.00 0.00 55.97 56.09 2kk4 s LYS 32 Cb -0.18 -3.74 -0.01 0.00 -1.46 0.00 0.00 37.83 32.44 2kk4 s LYS 32 CO 0.08 -0.69 -0.10 0.14 0.16 0.00 0.00 175.35 174.94 2kk4 s VAL 33 N 3.43 0.80 0.00 4.02 -7.23 -0.52 -1.77 120.40 119.13 2kk4 s VAL 33 Ca 0.52 -0.58 0.00 0.00 -1.81 0.00 0.00 61.98 60.11 2kk4 s VAL 33 Cb -0.20 -0.70 0.00 0.00 0.56 0.00 0.00 36.38 36.03 2kk4 s VAL 33 CO 0.13 0.12 0.00 0.61 -0.31 0.00 0.00 175.10 175.65 2kk4 n GLY 34 N 2.53 0.33 0.00 2.32 0.00 -1.26 -1.13 105.19 107.99 2kk4 n GLY 34 Ca -0.15 0.64 0.00 0.00 0.00 0.00 0.00 46.02 46.51 2kk4 n GLY 34 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 2kk4 n THR 35 N 0.00 0.00 -4.24 2.61 -1.04 -1.26 -5.11 114.28 105.24 2kk4 n THR 35 Ca 0.00 -0.14 -0.25 0.00 -2.04 0.00 0.00 64.05 61.62 2kk4 n THR 35 Cb 0.00 0.61 -0.08 0.00 -1.82 0.00 0.00 70.33 69.04 2kk4 n THR 35 CO 0.00 0.00 0.00 -1.83 -0.64 0.00 0.00 175.07 172.60 2kk4 s GLU 36 N -1.27 2.18 -0.29 -2.82 -1.05 -0.28 -5.13 118.70 110.04 2kk4 s GLU 36 Ca 0.00 -1.76 -0.03 0.00 -0.15 0.00 0.00 54.97 53.03 2kk4 s GLU 36 Cb 0.00 -1.98 0.04 0.00 -0.44 0.00 0.00 34.13 31.75 2kk4 s GLU 36 CO 0.00 0.04 -0.00 -0.06 0.95 0.00 0.00 175.26 176.19 2kk4 s PHE 37 N -2.54 3.18 -0.50 4.83 0.40 -1.26 -1.44 117.98 120.65 2kk4 s PHE 37 Ca 0.37 -1.62 -0.19 0.00 -0.60 0.00 0.00 56.93 54.89 2kk4 s PHE 37 Cb 0.01 -2.12 0.06 0.00 0.51 0.00 0.00 43.02 41.48 2kk4 s PHE 37 CO 0.21 -0.75 0.60 -0.51 0.70 0.00 0.00 175.22 175.48 2kk4 s LEU 38 N 1.32 4.97 -0.93 -0.37 2.01 -0.29 -4.22 118.68 121.17 2kk4 s LEU 38 Ca -0.02 -0.89 -0.24 0.00 0.01 0.00 0.00 54.13 52.98 2kk4 s LEU 38 Cb -0.18 -2.44 0.03 0.00 0.01 0.00 0.00 46.19 43.60 2kk4 s LEU 38 CO -0.01 -0.86 1.52 0.00 1.01 0.00 0.00 176.35 178.01 2kk4 s ALA 39 N 2.56 2.52 0.06 4.21 0.00 -0.35 -1.26 121.76 129.49 2kk4 s ALA 39 Ca 0.15 -1.89 -0.23 0.00 0.00 0.00 0.00 51.96 49.98 2kk4 s ALA 39 Cb -0.19 -4.47 -0.06 0.00 0.00 0.00 0.00 23.12 18.40 2kk4 s ALA 39 CO 0.12 -3.77 0.70 0.14 0.00 0.00 0.00 175.76 172.95 2kk4 s VAL 40 N 6.16 4.69 0.65 0.00 -7.23 -0.42 -4.50 120.40 119.75 2kk4 s VAL 40 Ca 0.49 1.50 -0.17 0.00 -1.81 0.00 0.00 61.98 61.98 2kk4 s VAL 40 Cb -0.03 -4.05 -0.01 0.00 0.56 0.00 0.00 36.38 32.85 2kk4 s VAL 40 CO -0.02 0.44 1.23 -2.16 -0.31 0.00 0.00 175.10 174.27 2kk4 s PRO 41 N -0.48 2.63 0.52 4.82 0.04 -1.26 -0.42 135.00 140.85 2kk4 s PRO 41 Ca 0.35 1.86 0.29 0.00 0.04 0.00 0.00 61.00 63.54 2kk4 s PRO 41 Cb -0.20 -1.88 1.37 0.00 0.04 0.00 0.00 34.50 33.82 2kk4 s PRO 41 CO 0.22 -1.48 2.01 0.87 0.04 0.00 0.00 177.00 178.66 2kk4 h LYS 42 N 0.45 0.00 0.00 4.56 1.79 -1.73 -1.50 116.57 120.15 2kk4 h LYS 42 Ca -0.50 0.00 -0.07 0.00 -2.18 0.00 0.00 60.65 57.91 2kk4 h LYS 42 Cb 1.31 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 31.95 2kk4 h LYS 42 CO 0.53 0.12 -0.31 1.57 -1.08 0.00 0.00 179.45 180.27 2kk4 h LYS 43 N 0.00 0.00 -0.09 3.15 2.10 -1.92 -2.93 116.57 116.89 2kk4 h LYS 43 Ca -0.00 0.00 -0.06 0.00 -2.00 0.00 0.00 60.65 58.59 2kk4 h LYS 43 Cb 0.46 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.78 2kk4 h LYS 43 CO 0.02 0.31 -0.22 1.03 -2.00 0.00 0.00 179.45 178.59 2kk4 h SER 44 N 0.00 0.14 -2.49 7.07 0.87 -1.54 -3.42 113.55 114.19 2kk4 h SER 44 Ca -0.00 -0.03 -0.56 0.00 -1.23 0.00 0.00 61.79 59.97 2kk4 h SER 44 Cb 0.72 -0.04 -0.01 0.00 -0.44 0.00 0.00 62.40 62.64 2kk4 h SER 44 CO 0.04 0.37 1.21 -0.63 -0.53 0.00 0.00 176.83 177.30 2kk4 s ILE 45 N -4.53 3.37 -0.21 2.23 1.09 -1.11 -1.52 121.20 120.52 2kk4 s ILE 45 Ca -0.04 0.43 -0.18 0.00 -1.10 0.00 0.00 60.65 59.75 2kk4 s ILE 45 Cb 0.15 -3.35 -0.15 0.00 -1.06 0.00 0.00 42.46 38.05 2kk4 s ILE 45 CO 0.73 -0.12 0.01 0.29 -0.10 0.00 0.00 174.94 175.75 2kk4 n LYS 46 N 7.73 0.55 -3.76 2.79 4.76 0.28 -4.94 118.16 125.55 2kk4 n LYS 46 Ca 0.21 0.49 -0.13 0.00 -2.87 0.00 0.00 58.31 56.01 2kk4 n LYS 46 Cb 0.44 -1.68 -0.11 0.00 -1.84 0.00 0.00 35.03 31.84 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 -6.75 -0.33 -0.38 4.39 0.15 -0.91 -5.04 113.70 104.83 2kk4 s SER 47 Ca -0.28 0.64 -0.12 0.00 0.70 0.00 0.00 55.95 56.89 2kk4 s SER 47 Cb 0.07 0.65 0.02 0.00 -1.71 0.00 0.00 66.02 65.05 2kk4 s SER 47 CO 0.50 -0.11 0.23 -0.69 1.20 0.00 0.00 173.24 174.37 2kk4 s VAL 48 N 0.18 4.81 -0.05 4.45 1.01 -1.26 -0.84 120.40 128.70 2kk4 s VAL 48 Ca -0.00 -0.74 -0.02 0.00 0.00 0.00 0.00 61.98 61.22 2kk4 s VAL 48 Cb -0.02 -3.66 0.03 0.00 0.00 0.00 0.00 36.38 32.73 2kk4 s VAL 48 CO 0.00 -0.23 0.10 -1.61 0.00 0.00 0.00 175.10 173.36 2kk4 s GLU 49 N 1.60 0.04 -1.36 2.72 2.02 -0.45 -4.94 118.70 118.33 2kk4 s GLU 49 Ca 0.03 0.28 -0.03 0.00 0.02 0.00 0.00 54.97 55.27 2kk4 s GLU 49 Cb -0.19 -0.19 0.00 0.00 0.10 0.00 0.00 34.13 33.86 2kk4 s GLU 49 CO 0.08 -0.15 0.39 -0.25 0.02 0.00 0.00 175.26 175.34 2kk4 n ASP 50 N 4.10 -5.36 -0.24 -0.19 9.92 -1.26 -0.98 116.55 122.54 2kk4 n ASP 50 Ca -0.26 -0.19 -0.03 0.00 -0.53 0.00 0.00 54.79 53.78 2kk4 n ASP 50 Cb 0.52 -4.25 -0.01 0.00 -0.64 0.00 0.00 41.12 36.73 2kk4 n ASP 50 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 2kk4 n GLY 51 N -1.31 0.62 3.36 0.44 0.00 -1.26 -5.03 105.19 102.01 2kk4 n GLY 51 Ca -0.12 -0.49 -0.20 0.00 0.00 0.00 0.00 46.02 45.20 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 -1.67 1.35 -0.30 1.61 0.52 -0.15 -3.76 118.95 116.55 2kk4 s ARG 52 Ca 0.00 -1.54 0.03 0.00 -0.52 0.00 0.00 55.73 53.70 2kk4 s ARG 52 Cb 0.00 -1.28 0.08 0.00 0.52 0.00 0.00 34.95 34.27 2kk4 s ARG 52 CO 0.00 0.24 -0.03 0.42 0.02 0.00 0.00 175.30 175.95 2kk4 s ILE 53 N -2.57 2.17 -0.40 1.52 -1.09 0.36 -1.35 121.20 119.85 2kk4 s ILE 53 Ca 0.21 -1.97 -0.29 0.00 -2.23 0.00 0.00 60.65 56.37 2kk4 s ILE 53 Cb -0.03 -2.45 0.02 0.00 -1.58 0.00 0.00 42.46 38.42 2kk4 s ILE 53 CO 0.08 -0.32 1.11 -0.69 -1.23 0.00 0.00 174.94 173.88 2kk4 s VAL 54 N 1.02 4.34 -0.03 2.92 1.01 -0.02 -0.72 120.40 128.93 2kk4 s VAL 54 Ca 0.01 1.46 0.02 0.00 0.00 0.00 0.00 61.98 63.47 2kk4 s VAL 54 Cb -0.19 -4.52 -0.03 0.00 0.00 0.00 0.00 36.38 31.63 2kk4 s VAL 54 CO -0.07 -0.77 -0.04 0.27 0.00 0.00 0.00 175.10 174.49 2kk4 s ILE 55 N 4.09 3.88 0.00 2.22 -4.36 -0.22 -0.56 121.20 126.25 2kk4 s ILE 55 Ca 0.47 -0.59 0.00 0.00 -0.26 0.00 0.00 60.65 60.27 2kk4 s ILE 55 Cb -0.09 -2.67 0.00 0.00 1.25 0.00 0.00 42.46 40.95 2kk4 s ILE 55 CO 0.24 0.47 0.00 0.61 0.24 0.00 0.00 174.94 176.50 2kk4 n GLY 56 N 1.76 0.35 3.43 6.27 0.00 -0.58 0.53 105.19 116.95 2kk4 n GLY 56 Ca -0.16 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.76 2kk4 n GLY 56 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2kk4 s GLU 57 N -0.55 1.26 -0.02 1.61 -1.05 -1.26 -4.50 118.70 114.19 2kk4 s GLU 57 Ca 0.00 -0.94 -0.30 0.00 -0.15 0.00 0.00 54.97 53.58 2kk4 s GLU 57 Cb 0.00 0.47 0.11 0.00 -0.44 0.00 0.00 34.13 34.26 2kk4 s GLU 57 CO 0.00 -0.51 1.05 -0.59 0.95 0.00 0.00 175.26 176.16 2kk4 s PHE 58 N -3.89 -0.19 -0.79 4.83 -0.71 -1.26 -4.66 117.98 111.30 2kk4 s PHE 58 Ca 0.11 0.05 -0.26 0.00 -1.04 0.00 0.00 56.93 55.78 2kk4 s PHE 58 Cb 0.01 0.56 0.02 0.00 -1.21 0.00 0.00 43.02 42.40 2kk4 s PHE 58 CO -0.03 -0.48 1.45 -0.51 -1.34 0.00 0.00 175.22 174.31 2kk4 s ASP 59 N -2.59 6.03 0.28 1.98 1.01 -1.26 -4.87 116.67 117.26 2kk4 s ASP 59 Ca 0.09 -0.57 0.00 0.00 0.71 0.00 0.00 52.55 52.79 2kk4 s ASP 59 Cb -0.00 -2.56 0.42 0.00 1.01 0.00 0.00 42.92 41.79 2kk4 s ASP 59 CO -0.05 -1.91 1.79 1.05 0.21 0.00 0.00 175.17 176.27 2kk4 h GLU 60 N 10.82 0.68 -0.38 8.23 4.11 -1.98 0.31 114.58 136.37 2kk4 h GLU 60 Ca -0.14 -0.18 -0.02 0.00 0.07 0.00 0.00 59.36 59.09 2kk4 h GLU 60 Cb 1.06 -0.08 -0.02 0.00 0.50 0.00 0.00 28.75 30.21 2kk4 h GLU 60 CO 1.30 0.71 0.17 1.49 0.07 0.00 0.00 179.01 182.76 2kk4 h GLU 61 N 0.64 0.55 -0.31 1.06 4.81 -2.00 -1.24 114.58 118.08 2kk4 h GLU 61 Ca 0.13 -0.09 -0.16 0.00 -0.13 0.00 0.00 59.36 59.11 2kk4 h GLU 61 Cb 0.44 -0.10 -0.01 0.00 0.63 0.00 0.00 28.75 29.72 2kk4 h GLU 61 CO 0.02 0.50 -0.45 0.93 -0.73 0.00 0.00 179.01 179.28 2kk4 h GLU 62 N 0.47 0.81 -0.64 1.92 5.08 -1.92 -2.86 114.58 117.43 2kk4 h GLU 62 Ca 0.13 -0.45 -0.06 0.00 -1.00 0.00 0.00 59.36 57.97 2kk4 h GLU 62 Cb 0.14 0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.39 2kk4 h GLU 62 CO -0.01 1.09 0.16 0.00 -1.00 0.00 0.00 179.01 179.24 2kk4 h ALA 63 N 0.84 1.08 -0.08 3.43 0.00 -0.72 -0.60 119.26 123.21 2kk4 h ALA 63 Ca 0.04 -0.23 -0.23 0.00 0.00 0.00 0.00 54.91 54.49 2kk4 h ALA 63 Cb 1.03 -0.25 0.01 0.00 0.00 0.00 0.00 17.79 18.57 2kk4 h ALA 63 CO 0.10 0.61 -0.86 0.07 0.00 0.00 0.00 179.25 179.17 2kk4 h ARG 64 N 0.95 0.65 0.05 0.00 0.11 -1.27 0.29 114.38 115.16 2kk4 h ARG 64 Ca 0.20 -0.59 -0.26 0.00 0.10 0.00 0.00 59.98 59.44 2kk4 h ARG 64 Cb 0.33 0.14 0.02 0.00 1.11 0.00 0.00 29.97 31.58 2kk4 h ARG 64 CO -0.00 1.20 -1.04 1.05 0.10 0.00 0.00 179.97 181.28 2kk4 h GLU 65 N 0.41 0.62 0.00 0.08 4.11 -1.29 -1.15 114.58 117.36 2kk4 h GLU 65 Ca -0.07 -0.73 0.00 0.00 0.07 0.00 0.00 59.36 58.63 2kk4 h GLU 65 Cb 1.49 0.22 0.00 0.00 0.50 0.00 0.00 28.75 30.96 2kk4 h GLU 65 CO 0.17 1.31 -0.16 1.47 0.07 0.00 0.00 179.01 181.87 2kk4 n LEU 66 N -3.90 0.53 -0.03 3.06 -0.00 -0.25 -1.57 117.00 114.84 2kk4 n LEU 66 Ca -0.12 0.44 -0.11 0.00 -0.00 0.00 0.00 56.01 56.21 2kk4 n LEU 66 Cb 0.89 -0.34 -0.06 0.00 -0.00 0.00 0.00 43.42 43.91 2kk4 n LEU 66 CO 0.55 -0.08 0.81 1.23 -0.00 0.00 0.00 177.39 179.90 2kk4 h GLY 67 N 4.70 0.20 1.82 1.47 0.00 -0.91 -2.73 103.07 107.61 2kk4 h GLY 67 Ca 0.00 -0.12 -0.04 0.00 0.00 0.00 0.00 47.33 47.18 2kk4 h GLY 67 CO 0.00 0.11 -0.08 3.21 0.00 0.00 0.00 176.54 179.77 2kk4 h ARG 68 N 0.01 0.23 -0.30 4.80 3.08 -0.91 -1.53 114.38 119.76 2kk4 h ARG 68 Ca 0.04 -0.04 0.05 0.00 0.07 0.00 0.00 59.98 60.09 2kk4 h ARG 68 Cb 0.22 -0.04 -0.04 0.00 0.08 0.00 0.00 29.97 30.19 2kk4 h ARG 68 CO -0.00 0.33 0.03 -0.22 -1.07 0.00 0.00 179.97 179.04 2kk4 h LYS 69 N 0.22 0.13 -0.74 0.04 3.64 -1.27 -1.33 116.57 117.27 2kk4 h LYS 69 Ca 0.05 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.43 2kk4 h LYS 69 Cb 0.30 -0.03 -0.04 0.00 -0.41 0.00 0.00 32.23 32.05 2kk4 h LYS 69 CO 0.01 0.09 0.48 2.35 -2.27 0.00 0.00 179.45 180.11 2kk4 h TRP 70 N 0.13 0.94 -0.27 1.91 7.01 -1.04 -1.44 115.95 123.19 2kk4 h TRP 70 Ca 0.14 0.02 0.08 0.00 2.11 0.00 0.00 58.89 61.24 2kk4 h TRP 70 Cb 0.17 -0.32 -0.01 0.00 -2.10 0.00 0.00 29.16 26.91 2kk4 h TRP 70 CO -0.19 0.61 0.21 -0.07 -2.79 0.00 0.00 178.44 176.20 2kk4 h LEU 71 N 1.00 0.00 0.05 0.65 4.07 -0.70 0.67 115.31 121.05 2kk4 h LEU 71 Ca 0.27 0.00 -0.00 0.00 0.08 0.00 0.00 57.88 58.23 2kk4 h LEU 71 Cb -0.09 0.00 0.00 0.00 1.08 0.00 0.00 40.66 41.65 2kk4 h LEU 71 CO -0.06 0.00 -0.02 -0.08 -1.08 0.00 0.00 178.44 177.20 2kk4 h GLU 72 N 0.00 -0.06 0.00 1.13 4.57 -0.64 -3.39 114.58 116.18 2kk4 h GLU 72 Ca 0.13 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.31 2kk4 h GLU 72 Cb 0.54 0.01 0.00 0.00 -0.16 0.00 0.00 28.75 29.15 2kk4 h GLU 72 CO -0.00 0.46 0.00 0.93 -1.18 0.00 0.00 179.01 179.22 2kk4 h GLU 73 N -0.96 0.00 0.00 1.92 5.08 -0.80 -3.18 114.58 116.65 2kk4 h GLU 73 Ca -0.01 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.35 2kk4 h GLU 73 Cb 0.55 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.80 2kk4 h GLU 73 CO 0.01 0.00 0.00 1.57 -1.00 0.00 0.00 179.01 179.59 2kk4 h LYS 74 N 0.00 0.00 -5.42 2.33 5.09 -1.08 -3.40 116.57 114.08 2kk4 h LYS 74 Ca 0.00 0.00 -0.21 0.00 0.09 0.00 0.00 60.65 60.53 2kk4 h LYS 74 Cb 0.75 0.00 -0.03 0.00 0.10 0.00 0.00 32.23 33.05 2kk4 h LYS 74 CO 0.00 0.00 0.64 -1.12 -2.09 0.00 0.00 179.45 176.88 2kk4 s SER 75 N -5.04 4.53 0.02 7.07 0.01 -1.20 -4.95 113.70 114.14 2kk4 s SER 75 Ca -0.04 -1.09 -0.09 0.00 1.31 0.00 0.00 55.95 56.04 2kk4 s SER 75 Cb 0.12 -2.58 -0.05 0.00 0.21 0.00 0.00 66.02 63.71 2kk4 s SER 75 CO 0.39 -3.51 0.32 -1.59 0.41 0.00 0.00 173.24 169.26 2kk4 s LYS 76 N 7.34 3.67 0.00 12.44 -2.85 -1.26 -5.13 119.74 133.95 2kk4 s LYS 76 Ca 0.75 0.07 0.00 0.00 -1.00 0.00 0.00 55.97 55.79 2kk4 s LYS 76 Cb -0.04 -3.08 0.00 0.00 -2.06 0.00 0.00 37.83 32.64 2kk4 s LYS 76 CO 0.11 0.64 0.00 -0.35 0.10 0.00 0.00 175.35 175.85 2kk4 n PRO 77 N 1.23 0.85 0.22 1.78 -0.04 -1.26 -4.95 135.00 132.83 2kk4 n PRO 77 Ca -0.11 0.00 0.05 0.00 -0.04 0.00 0.00 63.50 63.39 2kk4 n PRO 77 Cb 0.53 0.00 0.48 0.00 -0.04 0.00 0.00 33.50 34.47 2kk4 n PRO 77 CO 0.00 0.00 0.00 0.28 -0.04 0.00 0.00 175.50 175.74 2kk4 h VAL 78 N -0.17 1.15 -1.24 0.52 2.07 -2.05 -3.33 116.25 113.19 2kk4 h VAL 78 Ca 0.00 -0.74 -0.51 0.00 0.82 0.00 0.00 66.70 66.28 2kk4 h VAL 78 Cb 0.00 1.40 -0.08 0.00 -1.52 0.00 0.00 31.29 31.09 2kk4 h VAL 78 CO 0.00 0.21 1.23 0.42 0.02 0.00 0.00 177.57 179.45 2kk4 s THR 79 N -4.56 3.73 0.00 2.57 -4.23 -1.26 -4.59 115.64 107.30 2kk4 s THR 79 Ca -0.04 -0.43 0.13 0.00 -1.18 0.00 0.00 61.69 60.17 2kk4 s THR 79 Cb 0.15 -4.70 0.22 0.00 1.34 0.00 0.00 72.50 69.52 2kk4 s THR 79 CO 0.70 -1.61 1.06 0.00 -0.54 0.00 0.00 174.62 174.23 2kk4 n LEU 80 N 10.51 0.42 0.00 4.79 -0.00 -1.25 -4.93 117.00 126.54 2kk4 n LEU 80 Ca 0.30 -1.60 0.00 0.00 -0.00 0.00 0.00 56.01 54.71 2kk4 n LEU 80 Cb 0.50 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.92 2kk4 n LEU 80 CO 0.65 0.54 0.34 -1.84 -0.00 0.00 0.00 177.39 177.09 2kk4 n GLU 81 N 0.25 0.00 -0.24 1.47 0.00 -1.26 -3.20 120.64 117.66 2kk4 n GLU 81 Ca 0.01 0.20 0.05 0.00 0.00 0.00 0.00 57.16 57.41 2kk4 n GLU 81 Cb 0.92 -1.53 0.17 0.00 0.00 0.00 0.00 31.44 31.00 2kk4 n GLU 81 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.13 178.18 2kk4 h GLU 82 N 0.00 0.24 0.00 3.44 4.11 -1.95 -2.35 114.58 118.06 2kk4 h GLU 82 Ca 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 59.36 59.42 2kk4 h GLU 82 Cb 0.05 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.25 2kk4 h GLU 82 CO 0.00 0.16 -0.31 1.47 0.07 0.00 0.00 179.01 180.40 2kk4 n LEU 83 N -5.17 0.52 0.20 3.06 -0.00 -1.19 -2.67 117.00 111.75 2kk4 n LEU 83 Ca 0.13 0.32 0.09 0.00 -0.00 0.00 0.00 56.01 56.55 2kk4 n LEU 83 Cb 0.44 -0.30 0.32 0.00 -0.00 0.00 0.00 43.42 43.88 2kk4 n LEU 83 CO 0.13 -0.03 0.73 0.11 -0.00 0.00 0.00 177.39 178.33 2kk4 h LYS 84 N 0.00 0.00 -6.02 1.47 1.79 -1.66 -3.39 116.57 108.77 2kk4 h LYS 84 Ca 0.00 0.00 -0.58 0.00 -2.18 0.00 0.00 60.65 57.89 2kk4 h LYS 84 Cb 0.63 0.00 -0.09 0.00 -1.58 0.00 0.00 32.23 31.19 2kk4 h LYS 84 CO 0.00 0.25 1.56 0.45 -1.08 0.00 0.00 179.45 180.63 2kk4 s SER 85 N -6.23 6.42 -0.20 0.86 0.15 -1.09 -4.71 113.70 108.91 2kk4 s SER 85 Ca 0.02 -1.57 0.04 0.00 0.70 0.00 0.00 55.95 55.14 2kk4 s SER 85 Cb 0.09 -2.57 -0.14 0.00 -1.71 0.00 0.00 66.02 61.68 2kk4 s SER 85 CO 0.66 -1.58 -0.14 0.00 1.20 0.00 0.00 173.24 173.38 2kk4 n TYR 86 N 9.33 0.00 0.00 3.44 9.36 -1.26 -5.02 117.16 133.00 2kk4 n TYR 86 Ca 0.37 0.00 0.00 0.00 3.32 0.00 0.00 57.90 61.59 2kk4 n TYR 86 Cb 0.50 -0.78 0.00 0.00 -0.63 0.00 0.00 39.34 38.43 2kk4 n TYR 86 CO 0.00 0.00 0.00 0.41 0.22 0.00 0.00 176.86 177.49 2kk4 n GLY 87 N 2.45 0.37 3.53 2.98 0.00 -1.26 -5.07 105.19 108.19 2kk4 n GLY 87 Ca -0.34 -0.65 -0.42 0.00 0.00 0.00 0.00 46.02 44.60 2kk4 n GLY 87 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2kk4 s PHE 88 N 0.00 2.78 0.00 1.61 -0.71 -1.26 -3.95 117.98 116.45 2kk4 s PHE 88 Ca 0.00 -1.17 0.00 0.00 -1.04 0.00 0.00 56.93 54.72 2kk4 s PHE 88 Cb 0.00 -4.57 0.00 0.00 -1.21 0.00 0.00 43.02 37.24 2kk4 s PHE 88 CO 0.00 -1.77 0.00 0.41 -1.34 0.00 0.00 175.22 172.52 2kk4 n GLY 89 N 6.16 -2.10 0.28 1.99 0.00 -1.26 -4.97 105.19 105.29 2kk4 n GLY 89 Ca 0.33 0.68 -0.00 0.00 0.00 0.00 0.00 46.02 47.03 2kk4 n GLY 89 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 2kk4 h GLU 90 N 0.00 0.58 -6.33 1.61 5.08 -1.97 -3.37 114.58 110.19 2kk4 h GLU 90 Ca 0.00 -0.11 -0.55 0.00 -1.00 0.00 0.00 59.36 57.70 2kk4 h GLU 90 Cb 0.00 -0.09 -0.05 0.00 0.50 0.00 0.00 28.75 29.11 2kk4 h GLU 90 CO 0.00 0.56 1.18 -2.00 -1.00 0.00 0.00 179.01 177.75 2kk4 s GLU 91 N -5.08 3.25 -0.07 2.33 2.12 -1.25 -4.89 118.70 115.10 2kk4 s GLU 91 Ca -0.08 0.80 -0.26 0.00 0.36 0.00 0.00 54.97 55.80 2kk4 s GLU 91 Cb 0.16 -4.17 0.08 0.00 0.26 0.00 0.00 34.13 30.47 2kk4 s GLU 91 CO 0.77 -1.98 1.14 0.41 -0.54 0.00 0.00 175.26 175.06 2kk4 n GLY 92 N 5.33 0.15 0.18 -1.50 0.00 -1.26 -4.90 105.19 103.19 2kk4 n GLY 92 Ca 0.17 -0.98 -0.04 0.00 0.00 0.00 0.00 46.02 45.17 2kk4 n GLY 92 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 173.32 174.37 2kk4 h GLU 93 N 0.00 0.25 0.00 1.61 4.11 -1.93 -3.49 114.58 115.13 2kk4 h GLU 93 Ca -0.16 -0.15 0.00 0.00 0.07 0.00 0.00 59.36 59.12 2kk4 h GLU 93 Cb 0.98 0.01 0.00 0.00 0.50 0.00 0.00 28.75 30.25 2kk4 h GLU 93 CO 0.25 0.72 0.00 0.41 0.07 0.00 0.00 179.01 180.46 2kk4 n GLY 94 N 0.09 -0.63 0.00 1.06 0.00 -1.26 -5.26 105.19 99.19 2kk4 n GLY 94 Ca -0.02 0.19 0.00 0.00 0.00 0.00 0.00 46.02 46.19 2kk4 n GLY 94 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76