#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 -0.47 -0.50 1.69 0.00 -1.26 -4.89 107.32 101.90 2kk4 s GLY 2 Ca 0.00 -0.17 -0.26 0.00 0.00 0.00 0.00 44.72 44.29 2kk4 s GLY 2 CO 0.00 4.12 2.21 -1.58 0.00 0.00 0.00 173.10 177.85 2kk4 s HIS 3 N 12.47 1.28 -0.56 1.90 2.46 -1.26 -4.93 115.29 126.64 2kk4 s HIS 3 Ca 0.95 1.23 -0.25 0.00 0.47 0.00 0.00 55.06 57.46 2kk4 s HIS 3 Cb -0.16 -3.77 0.04 0.00 -0.13 0.00 0.00 32.58 28.56 2kk4 s HIS 3 CO 0.22 -2.61 1.00 -1.64 -2.47 0.00 0.00 174.74 169.25 2kk4 s MET 4 N 7.66 3.37 -1.08 2.88 -1.94 -1.26 -4.97 119.30 123.97 2kk4 s MET 4 Ca 0.88 -0.14 -0.23 0.00 -1.71 0.00 0.00 55.69 54.49 2kk4 s MET 4 Cb -0.17 -4.04 -0.07 0.00 2.01 0.00 0.00 34.83 32.56 2kk4 s MET 4 CO 0.26 -1.54 1.93 -0.51 -0.01 0.00 0.00 175.02 175.15 2kk4 s ASP 5 N 2.88 5.13 0.43 3.03 1.11 -1.26 -4.62 116.67 123.37 2kk4 s ASP 5 Ca 0.33 -1.30 0.26 0.00 0.18 0.00 0.00 52.55 52.02 2kk4 s ASP 5 Cb -0.11 -2.58 0.64 0.00 1.07 0.00 0.00 42.92 41.94 2kk4 s ASP 5 CO 0.21 -2.89 1.71 -0.07 1.18 0.00 0.00 175.17 175.31 2kk4 h LEU 6 N 17.61 0.00-10.28 1.23 3.38 -1.98 -3.45 115.31 121.81 2kk4 h LEU 6 Ca 0.18 0.00 -0.49 0.00 0.09 0.00 0.00 57.88 57.65 2kk4 h LEU 6 Cb 0.96 0.00 0.05 0.00 0.09 0.00 0.00 40.66 41.76 2kk4 h LEU 6 CO 1.23 0.00 0.40 0.27 0.09 0.00 0.00 178.44 180.42 2kk4 s ILE 7 N -3.30 4.53 0.06 1.22 -4.36 -1.26 -4.89 121.20 113.19 2kk4 s ILE 7 Ca 0.06 0.99 -0.09 0.00 -0.26 0.00 0.00 60.65 61.36 2kk4 s ILE 7 Cb 0.07 -3.74 -0.31 0.00 1.25 0.00 0.00 42.46 39.73 2kk4 s ILE 7 CO 0.63 -0.91 1.09 0.00 0.24 0.00 0.00 174.94 175.99 2kk4 s MET 9 N -2.65 1.01 0.49 0.00 -2.45 -1.11 -5.06 119.30 109.53 2kk4 s MET 9 Ca -0.06 -0.48 -0.12 0.00 -1.25 0.00 0.00 55.69 53.78 2kk4 s MET 9 Cb 0.06 0.39 -0.06 0.00 1.25 0.00 0.00 34.83 36.47 2kk4 s MET 9 CO 0.91 -0.45 0.90 0.71 1.05 0.00 0.00 175.02 178.13 2kk4 s TYR 10 N -3.20 3.50 -0.10 4.11 2.02 -1.23 -0.93 117.35 121.53 2kk4 s TYR 10 Ca 0.09 1.22 0.04 0.00 -0.37 0.00 0.00 57.07 58.04 2kk4 s TYR 10 Cb -0.01 -2.61 0.00 0.00 -0.40 0.00 0.00 41.96 38.95 2kk4 s TYR 10 CO -0.03 -0.32 -0.22 0.08 -1.57 0.00 0.00 175.55 173.49 2kk4 s VAL 11 N -2.64 1.88 -0.17 0.71 1.01 -0.00 -0.51 120.40 120.68 2kk4 s VAL 11 Ca 0.54 -0.91 0.01 0.00 0.00 0.00 0.00 61.98 61.62 2kk4 s VAL 11 Cb -0.10 -1.64 0.02 0.00 0.00 0.00 0.00 36.38 34.66 2kk4 s VAL 11 CO 0.36 0.52 -0.20 -0.36 0.00 0.00 0.00 175.10 175.42 2kk4 s PHE 12 N 0.43 2.76 -1.11 5.22 0.40 -0.14 -1.25 117.98 124.29 2kk4 s PHE 12 Ca -0.18 -1.56 -0.22 0.00 -0.60 0.00 0.00 56.93 54.38 2kk4 s PHE 12 Cb -0.17 -1.90 0.04 0.00 0.51 0.00 0.00 43.02 41.50 2kk4 s PHE 12 CO 0.07 -0.75 1.60 0.21 0.70 0.00 0.00 175.22 177.05 2kk4 s LYS 13 N 1.17 3.60 3.31 0.44 2.20 0.57 -1.33 119.74 129.71 2kk4 s LYS 13 Ca 0.02 -1.34 0.00 0.00 -0.36 0.00 0.00 55.97 54.29 2kk4 s LYS 13 Cb -0.14 -5.39 0.00 0.00 -1.51 0.00 0.00 37.83 30.79 2kk4 s LYS 13 CO -0.10 -2.38 0.00 0.41 -0.36 0.00 0.00 175.35 172.92 2kk4 n GLY 14 N 6.38 1.34 0.01 5.54 0.00 0.28 -2.57 105.19 116.16 2kk4 n GLY 14 Ca 0.39 0.24 0.08 0.00 0.00 0.00 0.00 46.02 46.73 2kk4 n GLY 14 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 2kk4 n GLU 15 N 0.00 0.67 -3.80 1.61 0.28 -1.26 -4.87 120.64 113.26 2kk4 n GLU 15 Ca 0.00 -0.12 -0.25 0.00 -0.16 0.00 0.00 57.16 56.62 2kk4 n GLU 15 Cb 0.00 -1.35 -0.03 0.00 1.43 0.00 0.00 31.44 31.50 2kk4 n GLU 15 CO 0.00 0.00 0.00 -1.83 -0.16 0.00 0.00 177.13 175.14 2kk4 s GLU 16 N -2.99 3.47 -0.24 3.44 -1.05 -1.06 -5.08 118.70 115.19 2kk4 s GLU 16 Ca -0.04 -0.51 -0.27 0.00 -0.15 0.00 0.00 54.97 53.99 2kk4 s GLU 16 Cb 0.10 -2.87 0.01 0.00 -0.44 0.00 0.00 34.13 30.93 2kk4 s GLU 16 CO 0.64 0.42 0.97 0.45 0.95 0.00 0.00 175.26 178.69 2kk4 s SER 17 N -3.46 6.99 -0.19 0.83 0.15 -1.26 -0.32 113.70 116.45 2kk4 s SER 17 Ca 0.36 1.23 -0.15 0.00 0.70 0.00 0.00 55.95 58.10 2kk4 s SER 17 Cb -0.10 -2.50 -0.09 0.00 -1.71 0.00 0.00 66.02 61.61 2kk4 s SER 17 CO 0.30 -0.64 -0.14 0.33 1.20 0.00 0.00 173.24 174.29 2kk4 n PHE 18 N 6.26 0.62 -1.77 3.44 7.35 -0.38 -4.79 117.46 128.19 2kk4 n PHE 18 Ca 0.10 0.27 0.00 0.00 -0.76 0.00 0.00 57.45 57.06 2kk4 n PHE 18 Cb 0.47 -0.84 0.00 0.00 0.35 0.00 0.00 39.48 39.45 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 1.48 1.87 2.81 7.13 0.00 -0.76 -4.70 105.19 113.02 2kk4 n GLY 19 Ca -0.23 -0.39 -0.22 0.00 0.00 0.00 0.00 46.02 45.19 2kk4 n GLY 19 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2kk4 s GLU 20 N 1.84 0.69 -0.41 1.61 8.01 -0.56 -0.82 118.70 129.06 2kk4 s GLU 20 Ca 0.00 0.03 -0.28 0.00 0.01 0.00 0.00 54.97 54.73 2kk4 s GLU 20 Cb 0.00 -0.93 -0.01 0.00 -4.31 0.00 0.00 34.13 28.88 2kk4 s GLU 20 CO 0.00 -0.23 1.65 -1.54 0.01 0.00 0.00 175.26 175.15 2kk4 s SER 21 N 1.61 5.99 -0.16 -0.19 1.04 -0.10 -0.61 113.70 121.28 2kk4 s SER 21 Ca -0.00 0.96 -0.02 0.00 0.48 0.00 0.00 55.95 57.36 2kk4 s SER 21 Cb -0.13 -2.53 -0.23 0.00 0.10 0.00 0.00 66.02 63.23 2kk4 s SER 21 CO -0.04 -1.69 0.20 0.00 0.98 0.00 0.00 173.24 172.69 2kk4 n ILE 22 N 7.24 1.68 -4.09 -1.02 0.00 -0.44 -0.91 119.36 121.82 2kk4 n ILE 22 Ca 0.20 -0.65 -0.10 0.00 0.00 0.00 0.00 62.75 62.20 2kk4 n ILE 22 Cb 0.48 -1.57 -0.09 0.00 0.00 0.00 0.00 39.64 38.46 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 -6.80 0.18 -0.18 9.51 2.15 -1.07 -4.04 116.67 116.43 2kk4 s ASP 23 Ca -0.25 -1.11 -0.10 0.00 0.43 0.00 0.00 52.55 51.52 2kk4 s ASP 23 Cb 0.07 0.37 0.06 0.00 -0.30 0.00 0.00 42.92 43.12 2kk4 s ASP 23 CO 0.73 -0.82 0.44 0.54 -0.17 0.00 0.00 175.17 175.88 2kk4 s VAL 24 N -4.04 -0.02 -0.04 1.11 0.11 -1.26 -0.48 120.40 115.78 2kk4 s VAL 24 Ca 0.24 0.08 -0.02 0.00 -2.93 0.00 0.00 61.98 59.35 2kk4 s VAL 24 Cb 0.06 -0.64 0.02 0.00 -1.53 0.00 0.00 36.38 34.29 2kk4 s VAL 24 CO 0.03 0.03 0.09 -0.72 -3.33 0.00 0.00 175.10 171.21 2kk4 s TYR 25 N 1.39 -0.09 0.00 1.54 1.13 -0.58 -4.97 117.35 115.77 2kk4 s TYR 25 Ca -0.09 0.29 0.00 0.00 -1.41 0.00 0.00 57.07 55.86 2kk4 s TYR 25 Cb -0.08 -0.07 0.00 0.00 -1.10 0.00 0.00 41.96 40.71 2kk4 s TYR 25 CO -0.13 -0.10 0.00 0.41 -2.51 0.00 0.00 175.55 173.22 2kk4 n GLY 26 N 3.70 1.01 0.09 5.49 0.00 -1.26 -1.24 105.19 112.99 2kk4 n GLY 26 Ca -0.21 0.45 0.08 0.00 0.00 0.00 0.00 46.02 46.35 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 10.60 2.34 -3.95 1.61 8.00 -1.26 -4.99 116.55 128.90 2kk4 n ASP 27 Ca 0.00 -2.88 -0.30 0.00 0.71 0.00 0.00 54.79 52.32 2kk4 n ASP 27 Cb 0.00 -0.36 -0.16 0.00 -0.02 0.00 0.00 41.12 40.59 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 -2.53 2.21 -0.52 1.24 2.02 -0.37 -1.53 117.35 117.88 2kk4 s TYR 28 Ca 0.27 -1.51 -0.27 0.00 -0.37 0.00 0.00 57.07 55.19 2kk4 s TYR 28 Cb 0.23 -1.53 0.03 0.00 -0.40 0.00 0.00 41.96 40.29 2kk4 s TYR 28 CO 0.03 -0.72 1.06 -1.17 -1.57 0.00 0.00 175.55 173.18 2kk4 s LEU 29 N 1.46 3.77 -0.47 -1.29 2.96 0.13 -1.53 118.68 123.71 2kk4 s LEU 29 Ca -0.02 0.11 -0.28 0.00 -0.22 0.00 0.00 54.13 53.72 2kk4 s LEU 29 Cb -0.17 -3.20 -0.01 0.00 0.50 0.00 0.00 46.19 43.31 2kk4 s LEU 29 CO -0.07 -1.26 1.66 -0.63 -1.32 0.00 0.00 176.35 174.73 2kk4 s ILE 30 N 4.32 3.58 -0.24 6.68 -1.09 0.37 -0.38 121.20 134.44 2kk4 s ILE 30 Ca 0.40 0.52 -0.06 0.00 -2.23 0.00 0.00 60.65 59.29 2kk4 s ILE 30 Cb -0.09 -4.00 -0.02 0.00 -1.58 0.00 0.00 42.46 36.77 2kk4 s ILE 30 CO 0.26 -0.78 0.01 -0.69 -1.23 0.00 0.00 174.94 172.52 2kk4 s VAL 31 N 7.06 3.82 -0.43 2.92 1.01 -0.74 -1.32 120.40 132.72 2kk4 s VAL 31 Ca 0.67 -0.36 -0.29 0.00 0.00 0.00 0.00 61.98 62.00 2kk4 s VAL 31 Cb -0.16 -2.77 0.01 0.00 0.00 0.00 0.00 36.38 33.46 2kk4 s VAL 31 CO 0.28 0.37 1.46 -0.75 0.00 0.00 0.00 175.10 176.46 2kk4 s LYS 32 N 1.54 3.49 -0.35 2.72 2.47 0.22 -1.58 119.74 128.25 2kk4 s LYS 32 Ca 0.06 0.92 -0.00 0.00 -1.56 0.00 0.00 55.97 55.39 2kk4 s LYS 32 Cb -0.15 -4.06 0.09 0.00 -1.46 0.00 0.00 37.83 32.25 2kk4 s LYS 32 CO 0.00 -1.67 0.08 0.14 0.16 0.00 0.00 175.35 174.06 2kk4 s VAL 33 N 5.75 2.82 0.00 4.02 -7.23 -0.03 -1.49 120.40 124.24 2kk4 s VAL 33 Ca 0.62 -1.95 0.00 0.00 -1.81 0.00 0.00 61.98 58.84 2kk4 s VAL 33 Cb -0.14 -2.88 0.00 0.00 0.56 0.00 0.00 36.38 33.92 2kk4 s VAL 33 CO 0.32 -0.47 0.00 0.61 -0.31 0.00 0.00 175.10 175.25 2kk4 n GLY 34 N 4.48 0.43 0.14 2.32 0.00 -1.26 -2.45 105.19 108.86 2kk4 n GLY 34 Ca -0.04 0.63 -0.22 0.00 0.00 0.00 0.00 46.02 46.39 2kk4 n GLY 34 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 173.32 172.41 2kk4 h THR 35 N 0.00 0.96 -3.07 2.61 1.35 -2.01 -3.50 112.91 109.24 2kk4 h THR 35 Ca 0.00 -2.47 -0.14 0.00 -0.55 0.00 0.00 66.41 63.25 2kk4 h THR 35 Cb 0.00 2.74 -0.03 0.00 -1.73 0.00 0.00 68.15 69.13 2kk4 h THR 35 CO 0.00 0.81 -0.05 -1.84 -0.25 0.00 0.00 175.52 174.19 2kk4 n GLU 36 N -3.70 0.43 -3.61 4.72 0.28 -1.02 -5.15 120.64 112.59 2kk4 n GLU 36 Ca -0.25 -1.55 -0.40 0.00 -0.16 0.00 0.00 57.16 54.80 2kk4 n GLU 36 Cb 1.02 1.53 -0.11 0.00 1.43 0.00 0.00 31.44 35.31 2kk4 n GLU 36 CO 0.00 0.00 0.00 -0.06 -0.16 0.00 0.00 177.13 176.91 2kk4 s PHE 37 N -4.00 3.23 -0.20 -1.84 0.40 -1.26 -0.85 117.98 113.45 2kk4 s PHE 37 Ca 0.16 -0.84 -0.07 0.00 -0.60 0.00 0.00 56.93 55.57 2kk4 s PHE 37 Cb -0.01 -2.43 -0.04 0.00 0.51 0.00 0.00 43.02 41.06 2kk4 s PHE 37 CO 0.11 -0.59 0.06 -0.51 0.70 0.00 0.00 175.22 174.99 2kk4 s LEU 38 N 1.58 3.71 -0.86 -0.37 1.02 -0.61 -4.47 118.68 118.68 2kk4 s LEU 38 Ca 0.03 0.00 -0.21 0.00 0.02 0.00 0.00 54.13 53.97 2kk4 s LEU 38 Cb -0.19 -1.95 0.09 0.00 0.02 0.00 0.00 46.19 44.16 2kk4 s LEU 38 CO 0.07 0.12 1.16 0.00 0.02 0.00 0.00 176.35 177.72 2kk4 s ALA 39 N 0.69 3.11 -0.24 4.21 0.00 -0.95 -1.80 121.76 126.79 2kk4 s ALA 39 Ca 0.03 -2.29 -0.29 0.00 0.00 0.00 0.00 51.96 49.42 2kk4 s ALA 39 Cb -0.13 -4.12 -0.02 0.00 0.00 0.00 0.00 23.12 18.86 2kk4 s ALA 39 CO 0.02 -3.08 1.48 0.08 0.00 0.00 0.00 175.76 174.25 2kk4 s VAL 40 N 3.81 3.89 0.62 0.00 1.01 0.49 -4.58 120.40 125.64 2kk4 s VAL 40 Ca 0.33 1.01 -0.18 0.00 0.00 0.00 0.00 61.98 63.14 2kk4 s VAL 40 Cb -0.07 -3.88 -0.02 0.00 0.00 0.00 0.00 36.38 32.41 2kk4 s VAL 40 CO -0.02 -0.34 1.26 -2.16 0.00 0.00 0.00 175.10 173.84 2kk4 s PRO 41 N 4.38 2.75 0.40 2.72 0.04 -1.26 -0.69 135.00 143.34 2kk4 s PRO 41 Ca 0.65 1.96 0.29 0.00 0.04 0.00 0.00 61.00 63.94 2kk4 s PRO 41 Cb -0.22 -1.89 1.30 0.00 0.04 0.00 0.00 34.50 33.73 2kk4 s PRO 41 CO 0.26 -1.42 1.86 0.87 0.04 0.00 0.00 177.00 178.61 2kk4 h LYS 42 N 0.71 0.00 -0.06 4.56 1.79 -1.66 -0.78 116.57 121.13 2kk4 h LYS 42 Ca -0.51 0.00 -0.06 0.00 -2.18 0.00 0.00 60.65 57.90 2kk4 h LYS 42 Cb 1.32 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 31.96 2kk4 h LYS 42 CO 0.54 0.00 -0.24 1.57 -1.08 0.00 0.00 179.45 180.24 2kk4 h LYS 43 N 0.00 0.10 0.01 3.15 2.10 -1.91 -2.83 116.57 117.19 2kk4 h LYS 43 Ca 0.00 -0.03 -0.20 0.00 -2.00 0.00 0.00 60.65 58.42 2kk4 h LYS 43 Cb 0.31 -0.01 -0.01 0.00 -0.90 0.00 0.00 32.23 31.61 2kk4 h LYS 43 CO 0.00 0.34 -0.91 1.03 -2.00 0.00 0.00 179.45 177.91 2kk4 h SER 44 N 0.09 0.24 -2.39 7.07 0.87 -1.39 -3.43 113.55 114.60 2kk4 h SER 44 Ca 0.02 -0.20 -0.56 0.00 -1.23 0.00 0.00 61.79 59.81 2kk4 h SER 44 Cb 0.49 -0.07 -0.00 0.00 -0.44 0.00 0.00 62.40 62.37 2kk4 h SER 44 CO 0.03 1.03 1.28 -0.63 -0.53 0.00 0.00 176.83 178.02 2kk4 s ILE 45 N -3.12 3.27 -0.22 2.23 1.09 -1.07 -1.01 121.20 122.37 2kk4 s ILE 45 Ca -0.03 0.30 -0.16 0.00 -1.10 0.00 0.00 60.65 59.66 2kk4 s ILE 45 Cb 0.10 -3.28 -0.11 0.00 -1.06 0.00 0.00 42.46 38.11 2kk4 s ILE 45 CO 0.83 -0.12 -0.17 0.29 -0.10 0.00 0.00 174.94 175.67 2kk4 n LYS 46 N 8.02 0.55 -3.72 2.79 4.76 -0.05 -4.97 118.16 125.52 2kk4 n LYS 46 Ca 0.23 0.38 -0.12 0.00 -2.87 0.00 0.00 58.31 55.93 2kk4 n LYS 46 Cb 0.44 -1.58 -0.11 0.00 -1.84 0.00 0.00 35.03 31.94 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 -6.73 -0.42 -0.39 4.39 0.15 -0.72 -5.04 113.70 104.94 2kk4 s SER 47 Ca -0.30 0.76 -0.15 0.00 0.70 0.00 0.00 55.95 56.96 2kk4 s SER 47 Cb 0.08 0.70 0.01 0.00 -1.71 0.00 0.00 66.02 65.10 2kk4 s SER 47 CO 0.46 -0.16 0.34 0.54 1.20 0.00 0.00 173.24 175.62 2kk4 s VAL 48 N 0.86 5.20 0.47 4.45 0.11 -1.26 -0.72 120.40 129.52 2kk4 s VAL 48 Ca -0.05 -0.39 0.08 0.00 -2.93 0.00 0.00 61.98 58.69 2kk4 s VAL 48 Cb -0.06 -3.91 0.02 0.00 -1.53 0.00 0.00 36.38 30.90 2kk4 s VAL 48 CO -0.06 -0.26 0.53 -1.61 -3.33 0.00 0.00 175.10 170.37 2kk4 s GLU 49 N 1.87 2.53 -0.58 1.54 0.41 0.28 -5.01 118.70 119.74 2kk4 s GLU 49 Ca 0.08 -1.55 -0.27 0.00 -0.41 0.00 0.00 54.97 52.83 2kk4 s GLU 49 Cb -0.18 -2.51 -0.02 0.00 -1.78 0.00 0.00 34.13 29.64 2kk4 s GLU 49 CO 0.11 -0.42 1.87 -0.51 -0.49 0.00 0.00 175.26 175.82 2kk4 s ASP 50 N -4.33 5.31 -0.01 -0.19 1.11 -1.26 -2.57 116.67 114.72 2kk4 s ASP 50 Ca 0.51 0.46 0.00 0.00 0.18 0.00 0.00 52.55 53.70 2kk4 s ASP 50 Cb -0.06 -2.53 0.00 0.00 1.07 0.00 0.00 42.92 41.41 2kk4 s ASP 50 CO 0.31 -2.33 0.00 0.61 1.18 0.00 0.00 175.17 174.94 2kk4 n GLY 51 N 5.68 0.47 2.88 0.21 0.00 -1.26 -5.03 105.19 108.14 2kk4 n GLY 51 Ca 0.21 -0.27 -0.13 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.52 0.04 -0.42 1.61 0.52 -1.06 -3.49 118.95 115.63 2kk4 s ARG 52 Ca 0.00 0.15 -0.07 0.00 -0.52 0.00 0.00 55.73 55.30 2kk4 s ARG 52 Cb 0.00 -0.08 0.09 0.00 0.52 0.00 0.00 34.95 35.48 2kk4 s ARG 52 CO 0.00 -0.08 0.24 0.42 0.02 0.00 0.00 175.30 175.90 2kk4 s ILE 53 N 0.50 3.87 -0.41 1.52 -1.09 0.34 -0.56 121.20 125.37 2kk4 s ILE 53 Ca -0.04 -1.65 -0.29 0.00 -2.23 0.00 0.00 60.65 56.44 2kk4 s ILE 53 Cb -0.06 -3.46 0.02 0.00 -1.58 0.00 0.00 42.46 37.38 2kk4 s ILE 53 CO -0.02 -0.58 1.21 -0.69 -1.23 0.00 0.00 174.94 173.63 2kk4 s VAL 54 N 1.32 4.19 0.52 2.92 1.01 0.10 -0.97 120.40 129.51 2kk4 s VAL 54 Ca 0.04 1.27 0.05 0.00 0.00 0.00 0.00 61.98 63.34 2kk4 s VAL 54 Cb -0.23 -4.42 0.02 0.00 0.00 0.00 0.00 36.38 31.75 2kk4 s VAL 54 CO -0.00 -0.78 0.31 0.27 0.00 0.00 0.00 175.10 174.90 2kk4 s ILE 55 N 4.49 1.63 0.00 2.22 -4.36 -0.44 -0.88 121.20 123.86 2kk4 s ILE 55 Ca 0.51 -1.60 0.00 0.00 -0.26 0.00 0.00 60.65 59.30 2kk4 s ILE 55 Cb -0.11 -2.23 0.00 0.00 1.25 0.00 0.00 42.46 41.37 2kk4 s ILE 55 CO 0.27 0.00 0.00 0.61 0.24 0.00 0.00 174.94 176.06 2kk4 n GLY 56 N -1.62 5.13 3.89 6.27 0.00 -0.18 -0.56 105.19 118.12 2kk4 n GLY 56 Ca -0.05 -1.69 -0.29 0.00 0.00 0.00 0.00 46.02 43.99 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 3.15 2.66 0.18 1.61 -1.05 -1.26 -4.89 118.70 119.09 2kk4 s GLU 57 Ca 0.00 0.28 -0.23 0.00 -0.15 0.00 0.00 54.97 54.87 2kk4 s GLU 57 Cb 0.00 -2.05 0.07 0.00 -0.44 0.00 0.00 34.13 31.71 2kk4 s GLU 57 CO 0.00 -1.10 0.99 -0.59 0.95 0.00 0.00 175.26 175.50 2kk4 s PHE 58 N -3.34 -0.03 -1.05 4.83 -0.71 -1.26 -4.62 117.98 111.80 2kk4 s PHE 58 Ca 0.58 -0.33 -0.23 0.00 -1.04 0.00 0.00 56.93 55.91 2kk4 s PHE 58 Cb -0.11 0.68 -0.02 0.00 -1.21 0.00 0.00 43.02 42.35 2kk4 s PHE 58 CO 0.50 -0.91 1.82 -0.51 -1.34 0.00 0.00 175.22 174.78 2kk4 s ASP 59 N -3.13 5.60 0.19 1.98 1.01 -1.26 -4.80 116.67 116.26 2kk4 s ASP 59 Ca 0.16 -1.31 -0.04 0.00 0.71 0.00 0.00 52.55 52.08 2kk4 s ASP 59 Cb -0.02 -2.57 0.11 0.00 1.01 0.00 0.00 42.92 41.45 2kk4 s ASP 59 CO 0.04 -2.38 1.51 1.05 0.21 0.00 0.00 175.17 175.60 2kk4 h GLU 60 N 10.12 0.59 -0.12 8.23 4.11 -1.97 0.05 114.58 135.60 2kk4 h GLU 60 Ca 0.19 -0.36 -0.14 0.00 0.07 0.00 0.00 59.36 59.12 2kk4 h GLU 60 Cb 0.97 0.03 -0.01 0.00 0.50 0.00 0.00 28.75 30.25 2kk4 h GLU 60 CO 1.29 0.96 -0.54 1.49 0.07 0.00 0.00 179.01 182.28 2kk4 h GLU 61 N 0.46 0.34 -0.27 1.06 4.81 -2.00 -1.74 114.58 117.25 2kk4 h GLU 61 Ca 0.02 -0.21 -0.18 0.00 -0.13 0.00 0.00 59.36 58.85 2kk4 h GLU 61 Cb 1.06 0.02 0.00 0.00 0.63 0.00 0.00 28.75 30.46 2kk4 h GLU 61 CO 0.10 0.80 -0.53 0.93 -0.73 0.00 0.00 179.01 179.58 2kk4 h GLU 62 N 0.27 0.84 0.00 1.92 4.39 -1.92 -2.65 114.58 117.42 2kk4 h GLU 62 Ca 0.00 -0.54 -0.03 0.00 0.34 0.00 0.00 59.36 59.13 2kk4 h GLU 62 Cb 1.04 0.07 -0.00 0.00 -0.10 0.00 0.00 28.75 29.75 2kk4 h GLU 62 CO 0.09 1.17 -0.16 0.00 -1.16 0.00 0.00 179.01 178.95 2kk4 h ALA 63 N 0.66 1.54 -0.00 3.43 0.00 -0.84 -1.28 119.26 122.78 2kk4 h ALA 63 Ca 0.01 -0.15 -0.03 0.00 0.00 0.00 0.00 54.91 54.75 2kk4 h ALA 63 Cb 1.14 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.90 2kk4 h ALA 63 CO 0.12 0.20 -0.10 -0.09 0.00 0.00 0.00 179.25 179.37 2kk4 h ARG 64 N 0.00 0.08 -0.42 0.00 1.12 -1.24 -0.48 114.38 113.44 2kk4 h ARG 64 Ca -0.00 -0.08 -0.14 0.00 -1.11 0.00 0.00 59.98 58.65 2kk4 h ARG 64 Cb 0.32 0.02 -0.01 0.00 -0.01 0.00 0.00 29.97 30.29 2kk4 h ARG 64 CO 0.02 0.83 -0.30 1.05 -3.11 0.00 0.00 179.97 178.45 2kk4 h GLU 65 N -0.64 0.94 0.00 0.20 4.11 -1.33 -2.15 114.58 115.71 2kk4 h GLU 65 Ca -0.01 -0.46 0.00 0.00 0.07 0.00 0.00 59.36 58.96 2kk4 h GLU 65 Cb 0.86 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.10 2kk4 h GLU 65 CO 0.02 1.12 -0.22 1.37 0.07 0.00 0.00 179.01 181.36 2kk4 h LEU 66 N 0.77 0.00 -0.15 3.06 8.10 -1.37 -2.26 115.31 123.47 2kk4 h LEU 66 Ca 0.08 -0.04 -0.12 0.00 0.11 0.00 0.00 57.88 57.92 2kk4 h LEU 66 Cb 0.89 0.00 0.00 0.00 -0.44 0.00 0.00 40.66 41.11 2kk4 h LEU 66 CO 0.08 0.02 -0.37 1.23 -4.11 0.00 0.00 178.44 175.28 2kk4 h GLY 67 N 4.28 0.56 1.94 0.17 0.00 -0.96 -0.77 103.07 108.29 2kk4 h GLY 67 Ca 0.00 -0.70 -0.12 0.00 0.00 0.00 0.00 47.33 46.51 2kk4 h GLY 67 CO 0.00 0.63 -0.55 0.07 0.00 0.00 0.00 176.54 176.69 2kk4 h ARG 68 N 0.13 0.06 -0.67 4.80 0.11 -1.45 -2.65 114.38 114.72 2kk4 h ARG 68 Ca -0.01 -0.04 -0.02 0.00 0.10 0.00 0.00 59.98 60.01 2kk4 h ARG 68 Cb 0.99 0.00 -0.03 0.00 1.11 0.00 0.00 29.97 32.04 2kk4 h ARG 68 CO 0.08 0.60 0.33 -0.22 0.10 0.00 0.00 179.97 180.86 2kk4 h LYS 69 N 0.05 0.95 -0.55 0.08 3.64 -1.37 -2.33 116.57 117.05 2kk4 h LYS 69 Ca -0.00 -0.13 0.03 0.00 -1.27 0.00 0.00 60.65 59.27 2kk4 h LYS 69 Cb 0.99 -0.18 -0.04 0.00 -0.41 0.00 0.00 32.23 32.59 2kk4 h LYS 69 CO 0.08 0.75 0.32 2.35 -2.27 0.00 0.00 179.45 180.67 2kk4 h TRP 70 N 0.92 0.60 -0.21 1.91 7.01 -0.94 0.21 115.95 125.44 2kk4 h TRP 70 Ca 0.23 0.02 0.06 0.00 2.11 0.00 0.00 58.89 61.31 2kk4 h TRP 70 Cb 0.10 -0.19 -0.01 0.00 -2.10 0.00 0.00 29.16 26.96 2kk4 h TRP 70 CO 0.00 0.33 0.17 -0.07 -2.79 0.00 0.00 178.44 176.08 2kk4 h LEU 71 N 0.63 0.00 0.13 0.65 3.38 -1.14 -0.23 115.31 118.72 2kk4 h LEU 71 Ca 0.23 0.00 -0.30 0.00 0.09 0.00 0.00 57.88 57.90 2kk4 h LEU 71 Cb 0.06 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.81 2kk4 h LEU 71 CO -0.12 0.00 -1.45 -0.08 0.09 0.00 0.00 178.44 176.88 2kk4 h GLU 72 N 0.00 0.28 0.00 1.13 4.81 -0.69 -3.36 114.58 116.75 2kk4 h GLU 72 Ca 0.10 -0.47 -0.02 0.00 -0.13 0.00 0.00 59.36 58.84 2kk4 h GLU 72 Cb 0.44 0.18 -0.00 0.00 0.63 0.00 0.00 28.75 29.99 2kk4 h GLU 72 CO -0.00 1.17 -0.08 0.93 -0.73 0.00 0.00 179.01 180.29 2kk4 h GLU 73 N 0.08 0.00 -0.59 1.92 5.08 0.10 0.58 114.58 121.75 2kk4 h GLU 73 Ca -0.22 0.00 -0.08 0.00 -1.00 0.00 0.00 59.36 58.07 2kk4 h GLU 73 Cb 2.02 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 31.24 2kk4 h GLU 73 CO 0.18 0.08 0.06 0.87 -1.00 0.00 0.00 179.01 179.21 2kk4 h LYS 74 N 0.00 0.98 0.00 2.33 1.57 -1.37 -3.19 116.57 116.88 2kk4 h LYS 74 Ca -0.00 -0.26 -0.25 0.00 -1.87 0.00 0.00 60.65 58.27 2kk4 h LYS 74 Cb 0.36 -0.11 -0.04 0.00 0.08 0.00 0.00 32.23 32.51 2kk4 h LYS 74 CO 0.01 0.92 -1.37 1.03 -0.57 0.00 0.00 179.45 179.48 2kk4 h SER 75 N 0.91 0.00 -3.84 0.86 0.87 -1.28 -3.47 113.55 107.60 2kk4 h SER 75 Ca 0.18 -0.00 -0.49 0.00 -1.23 0.00 0.00 61.79 60.25 2kk4 h SER 75 Cb 0.44 -0.00 0.01 0.00 -0.44 0.00 0.00 62.40 62.41 2kk4 h SER 75 CO 0.02 1.00 0.19 -0.54 -0.53 0.00 0.00 176.83 176.97 2kk4 s LYS 76 N -2.65 3.83 0.24 2.24 -0.14 0.04 -5.07 119.74 118.23 2kk4 s LYS 76 Ca -0.02 0.61 -0.30 0.00 -1.36 0.00 0.00 55.97 54.91 2kk4 s LYS 76 Cb 0.09 -2.32 -0.09 0.00 -1.68 0.00 0.00 37.83 33.83 2kk4 s LYS 76 CO 0.82 -0.10 1.30 -1.25 -0.76 0.00 0.00 175.35 175.37 2kk4 s PRO 77 N -3.88 4.39 -0.75 -1.68 0.04 -1.26 -4.83 135.00 127.04 2kk4 s PRO 77 Ca 0.53 2.09 -0.26 0.00 0.04 0.00 0.00 61.00 63.41 2kk4 s PRO 77 Cb -0.10 -3.16 -0.08 0.00 0.04 0.00 0.00 34.50 31.20 2kk4 s PRO 77 CO 0.31 -0.22 2.18 0.54 0.04 0.00 0.00 177.00 179.85 2kk4 s VAL 78 N -0.26 3.20 -1.34 -0.36 0.11 -1.26 -4.87 120.40 115.61 2kk4 s VAL 78 Ca 0.54 -0.09 -0.17 0.00 -2.93 0.00 0.00 61.98 59.34 2kk4 s VAL 78 Cb -0.37 -3.47 0.07 0.00 -1.53 0.00 0.00 36.38 31.07 2kk4 s VAL 78 CO 0.42 -0.45 1.87 1.07 -3.33 0.00 0.00 175.10 174.68 2kk4 n THR 79 N 8.12 3.82 -3.73 5.04 5.66 -1.26 -4.88 114.28 127.06 2kk4 n THR 79 Ca 0.39 -3.82 -0.13 0.00 -3.05 0.00 0.00 64.05 57.45 2kk4 n THR 79 Cb 0.48 -2.43 -0.10 0.00 -1.55 0.00 0.00 70.33 66.72 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 3.45 0.34 0.00 1.09 2.96 -1.26 -5.04 118.68 120.22 2kk4 s LEU 80 Ca 0.51 0.83 0.00 0.00 -0.22 0.00 0.00 54.13 55.26 2kk4 s LEU 80 Cb 0.07 1.38 0.00 0.00 0.50 0.00 0.00 46.19 48.14 2kk4 s LEU 80 CO 0.03 -0.15 0.41 -1.84 -1.32 0.00 0.00 176.35 173.48 2kk4 n GLU 81 N 3.14 -0.44 0.17 1.98 0.00 -1.26 -4.78 120.64 119.46 2kk4 n GLU 81 Ca -0.15 -0.45 0.02 0.00 0.00 0.00 0.00 57.16 56.58 2kk4 n GLU 81 Cb 0.57 -0.86 0.37 0.00 0.00 0.00 0.00 31.44 31.52 2kk4 n GLU 81 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.13 178.62 2kk4 h GLU 82 N 0.00 0.06 -0.05 3.44 4.57 -2.01 -1.40 114.58 119.19 2kk4 h GLU 82 Ca 0.00 -0.02 -0.07 0.00 -1.18 0.00 0.00 59.36 58.09 2kk4 h GLU 82 Cb 0.19 -0.01 -0.01 0.00 -0.16 0.00 0.00 28.75 28.76 2kk4 h GLU 82 CO 0.00 0.37 -0.29 1.37 -1.18 0.00 0.00 179.01 179.27 2kk4 h LEU 83 N 0.06 0.10 2.88 1.64 -0.00 -2.04 -3.47 115.31 114.48 2kk4 h LEU 83 Ca 0.01 -0.03 -0.39 0.00 -0.00 0.00 0.00 57.88 57.47 2kk4 h LEU 83 Cb 0.57 -0.03 -0.02 0.00 -0.00 0.00 0.00 40.66 41.19 2kk4 h LEU 83 CO 0.04 0.39 -0.50 1.17 -0.00 0.00 0.00 178.44 179.54 2kk4 n LYS 84 N -4.16 -1.85 -2.87 0.17 3.00 -0.53 -4.90 118.16 107.02 2kk4 n LYS 84 Ca -0.02 0.95 -0.43 0.00 -0.00 0.00 0.00 58.31 58.81 2kk4 n LYS 84 Cb 0.36 -5.61 -0.04 0.00 0.00 0.00 0.00 35.03 29.75 2kk4 n LYS 84 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 2kk4 s SER 85 N -2.06 6.24 -0.15 3.14 0.15 -1.26 -4.84 113.70 114.92 2kk4 s SER 85 Ca 0.01 -1.17 -0.13 0.00 0.70 0.00 0.00 55.95 55.36 2kk4 s SER 85 Cb -0.00 -2.41 -0.04 0.00 -1.71 0.00 0.00 66.02 61.85 2kk4 s SER 85 CO 0.01 -1.38 -0.25 -1.22 1.20 0.00 0.00 173.24 171.60 2kk4 n TYR 86 N 7.51 0.34 0.09 3.44 4.02 -1.26 -5.01 117.16 126.28 2kk4 n TYR 86 Ca 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 57.90 58.04 2kk4 n TYR 86 Cb 0.46 -0.56 0.00 0.00 -0.02 0.00 0.00 39.34 39.22 2kk4 n TYR 86 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 2kk4 n GLY 87 N 1.53 -0.18 2.62 2.72 0.00 -1.26 -5.02 105.19 105.61 2kk4 n GLY 87 Ca -0.10 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.73 2kk4 n GLY 87 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 2kk4 n PHE 88 N -3.38 -0.01 -2.77 1.61 3.72 -1.26 -4.81 117.46 110.55 2kk4 n PHE 88 Ca 0.00 0.00 0.01 0.00 -0.05 0.00 0.00 57.45 57.41 2kk4 n PHE 88 Cb 0.03 -3.35 0.04 0.00 -0.94 0.00 0.00 39.48 35.27 2kk4 n PHE 88 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 2kk4 n GLY 89 N -0.27 1.63 2.85 1.37 0.00 -1.26 -5.05 105.19 104.45 2kk4 n GLY 89 Ca -0.19 -1.01 -0.30 0.00 0.00 0.00 0.00 46.02 44.52 2kk4 n GLY 89 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2kk4 s GLU 90 N -3.06 1.16 -0.91 1.61 -1.05 -1.26 -5.08 118.70 110.12 2kk4 s GLU 90 Ca 0.28 -0.95 -0.19 0.00 -0.15 0.00 0.00 54.97 53.96 2kk4 s GLU 90 Cb 0.33 -2.39 0.12 0.00 -0.44 0.00 0.00 34.13 31.76 2kk4 s GLU 90 CO -0.07 -0.73 1.12 -2.00 0.95 0.00 0.00 175.26 174.54 2kk4 s GLU 91 N 1.51 3.56 -0.46 -4.83 2.12 -1.26 -4.81 118.70 114.54 2kk4 s GLU 91 Ca 0.00 -1.68 0.03 0.00 0.36 0.00 0.00 54.97 53.68 2kk4 s GLU 91 Cb -0.18 -4.88 0.20 0.00 0.26 0.00 0.00 34.13 29.52 2kk4 s GLU 91 CO -0.11 -1.79 0.83 0.20 -0.54 0.00 0.00 175.26 173.85 2kk4 s GLY 92 N 3.68 -1.45 0.03 -1.50 0.00 -1.26 -5.06 107.32 101.77 2kk4 s GLY 92 Ca 0.32 -0.07 -0.31 0.00 0.00 0.00 0.00 44.72 44.67 2kk4 s GLY 92 CO -0.08 3.85 1.29 -2.09 0.00 0.00 0.00 173.10 176.07 2kk4 h GLU 93 N 4.92 -1.06 -4.07 2.90 4.81 -2.08 -3.31 114.58 116.69 2kk4 h GLU 93 Ca 0.04 0.07 -0.74 0.00 -0.13 0.00 0.00 59.36 58.60 2kk4 h GLU 93 Cb 1.13 0.24 -0.14 0.00 0.63 0.00 0.00 28.75 30.61 2kk4 h GLU 93 CO -0.02 -0.70 1.97 0.41 -0.73 0.00 0.00 179.01 179.94 2kk4 n GLY 94 N -1.04 4.19 0.00 1.92 0.00 -1.26 -5.30 105.19 103.69 2kk4 n GLY 94 Ca -0.14 -1.98 0.00 0.00 0.00 0.00 0.00 46.02 43.90 2kk4 n GLY 94 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76