#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 4.93 3.56 1.69 0.00 -1.26 -5.03 105.19 109.08 2kk4 n GLY 2 Ca 0.00 -2.43 -0.26 0.00 0.00 0.00 0.00 46.02 43.33 2kk4 n GLY 2 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 2kk4 s HIS 3 N -3.29 1.52 -0.48 1.61 2.46 -1.26 -4.93 115.29 110.92 2kk4 s HIS 3 Ca 0.45 1.12 -0.28 0.00 0.47 0.00 0.00 55.06 56.81 2kk4 s HIS 3 Cb 0.35 -3.84 0.01 0.00 -0.13 0.00 0.00 32.58 28.97 2kk4 s HIS 3 CO -0.12 -1.89 1.37 1.41 -2.47 0.00 0.00 174.74 173.03 2kk4 s MET 4 N 7.65 3.50 -0.92 2.88 1.75 -1.26 -4.95 119.30 127.95 2kk4 s MET 4 Ca 0.78 0.70 -0.24 0.00 -1.25 0.00 0.00 55.69 55.68 2kk4 s MET 4 Cb -0.11 -4.04 -0.03 0.00 2.84 0.00 0.00 34.83 33.49 2kk4 s MET 4 CO 0.08 -1.67 1.88 0.34 -0.65 0.00 0.00 175.02 175.00 2kk4 s ASP 5 N 3.86 5.33 0.00 1.11 2.15 -1.26 -4.62 116.67 123.24 2kk4 s ASP 5 Ca 0.56 -0.79 0.06 0.00 0.43 0.00 0.00 52.55 52.81 2kk4 s ASP 5 Cb -0.11 -2.56 0.07 0.00 -0.30 0.00 0.00 42.92 40.02 2kk4 s ASP 5 CO 0.30 -2.57 0.78 0.00 -0.17 0.00 0.00 175.17 173.50 2kk4 n LEU 6 N 13.26 1.70 -4.76 -1.34 -0.00 -1.26 -4.71 117.00 119.89 2kk4 n LEU 6 Ca 0.39 -1.16 -0.40 0.00 -0.00 0.00 0.00 56.01 54.85 2kk4 n LEU 6 Cb 0.47 -0.02 -0.04 0.00 -0.00 0.00 0.00 43.42 43.83 2kk4 n LEU 6 CO 0.61 0.37 0.79 -0.51 -0.00 0.00 0.00 177.39 178.65 2kk4 s ILE 7 N -0.61 3.47 -1.19 1.47 2.07 -1.26 -3.98 121.20 121.17 2kk4 s ILE 7 Ca 0.09 1.45 -0.00 0.00 -1.41 0.00 0.00 60.65 60.77 2kk4 s ILE 7 Cb 0.06 -3.91 0.00 0.00 0.13 0.00 0.00 42.46 38.74 2kk4 s ILE 7 CO 0.08 0.32 0.99 0.00 -1.91 0.00 0.00 174.94 174.42 2kk4 s MET 9 N -5.36 4.23 -0.45 0.00 -1.94 -1.26 -4.75 119.30 109.78 2kk4 s MET 9 Ca 0.00 2.15 -0.28 0.00 -1.71 0.00 0.00 55.69 55.86 2kk4 s MET 9 Cb -0.00 -3.63 -0.01 0.00 2.01 0.00 0.00 34.83 33.20 2kk4 s MET 9 CO 0.73 -0.68 1.66 0.71 -0.01 0.00 0.00 175.02 177.43 2kk4 s TYR 10 N 2.71 1.99 -0.47 -0.03 1.51 -0.63 -1.59 117.35 120.85 2kk4 s TYR 10 Ca 0.69 0.65 -0.29 0.00 -1.01 0.00 0.00 57.07 57.11 2kk4 s TYR 10 Cb -0.35 -4.20 0.03 0.00 -0.11 0.00 0.00 41.96 37.32 2kk4 s TYR 10 CO 0.29 -2.43 1.20 0.08 -1.11 0.00 0.00 175.55 173.58 2kk4 s VAL 11 N 6.91 4.14 -0.26 0.71 1.01 0.22 -1.85 120.40 131.27 2kk4 s VAL 11 Ca 0.68 1.16 -0.13 0.00 0.00 0.00 0.00 61.98 63.69 2kk4 s VAL 11 Cb -0.16 -4.52 -0.04 0.00 0.00 0.00 0.00 36.38 31.65 2kk4 s VAL 11 CO 0.29 -0.96 0.30 -0.36 0.00 0.00 0.00 175.10 174.37 2kk4 s PHE 12 N 4.67 3.26 -1.06 5.22 0.40 0.21 -1.06 117.98 129.62 2kk4 s PHE 12 Ca 0.51 0.33 -0.22 0.00 -0.60 0.00 0.00 56.93 56.94 2kk4 s PHE 12 Cb -0.08 -2.48 0.04 0.00 0.51 0.00 0.00 43.02 41.00 2kk4 s PHE 12 CO 0.32 -0.16 1.59 0.21 0.70 0.00 0.00 175.22 177.88 2kk4 s LYS 13 N 1.82 3.48 3.10 0.44 2.20 0.70 -0.98 119.74 130.50 2kk4 s LYS 13 Ca 0.12 -1.18 0.00 0.00 -0.36 0.00 0.00 55.97 54.56 2kk4 s LYS 13 Cb -0.16 -5.35 0.00 0.00 -1.51 0.00 0.00 37.83 30.82 2kk4 s LYS 13 CO 0.10 -2.45 0.00 0.41 -0.36 0.00 0.00 175.35 173.05 2kk4 n GLY 14 N 6.56 1.50 0.06 5.54 0.00 0.66 -2.45 105.19 117.05 2kk4 n GLY 14 Ca 0.37 0.19 -0.06 0.00 0.00 0.00 0.00 46.02 46.52 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 1.90 -3.00 1.61 1.02 -1.26 -4.88 120.64 116.03 2kk4 n GLU 15 Ca 0.00 -0.01 -0.35 0.00 -0.02 0.00 0.00 57.16 56.78 2kk4 n GLU 15 Cb 0.00 -1.32 -0.06 0.00 -0.02 0.00 0.00 31.44 30.04 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 -2.33 4.26 -0.56 3.49 -1.05 -1.03 -5.01 118.70 116.48 2kk4 s GLU 16 Ca -0.06 0.96 -0.28 0.00 -0.15 0.00 0.00 54.97 55.44 2kk4 s GLU 16 Cb 0.04 -2.66 0.02 0.00 -0.44 0.00 0.00 34.13 31.09 2kk4 s GLU 16 CO 0.52 0.25 1.36 0.45 0.95 0.00 0.00 175.26 178.79 2kk4 s SER 17 N -1.86 6.22 -0.12 0.83 0.15 -1.26 -0.22 113.70 117.44 2kk4 s SER 17 Ca 0.50 0.27 -0.13 0.00 0.70 0.00 0.00 55.95 57.30 2kk4 s SER 17 Cb -0.14 -2.55 -0.11 0.00 -1.71 0.00 0.00 66.02 61.51 2kk4 s SER 17 CO 0.20 -1.64 0.34 0.15 1.20 0.00 0.00 173.24 173.49 2kk4 h PHE 18 N 10.67 -0.00 0.00 3.44 3.57 -1.42 -3.46 116.94 129.73 2kk4 h PHE 18 Ca -0.26 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.24 2kk4 h PHE 18 Cb 1.08 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.83 2kk4 h PHE 18 CO 1.03 0.42 0.00 0.41 -2.23 0.00 0.00 178.31 177.95 2kk4 n GLY 19 N 1.69 1.07 2.88 2.40 0.00 -0.58 -4.84 105.19 107.80 2kk4 n GLY 19 Ca -0.04 -0.19 -0.16 0.00 0.00 0.00 0.00 46.02 45.63 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 2.64 0.30 -0.48 1.61 -1.05 -1.12 -0.61 118.70 119.99 2kk4 s GLU 20 Ca 0.00 -0.04 -0.28 0.00 -0.15 0.00 0.00 54.97 54.50 2kk4 s GLU 20 Cb 0.00 -0.37 0.02 0.00 -0.44 0.00 0.00 34.13 33.33 2kk4 s GLU 20 CO 0.00 -0.02 1.35 -1.54 0.95 0.00 0.00 175.26 176.00 2kk4 s SER 21 N 0.42 6.33 0.02 0.83 1.04 -0.62 -0.73 113.70 120.99 2kk4 s SER 21 Ca -0.04 0.54 -0.09 0.00 0.48 0.00 0.00 55.95 56.84 2kk4 s SER 21 Cb -0.07 -2.54 -0.31 0.00 0.10 0.00 0.00 66.02 63.19 2kk4 s SER 21 CO -0.01 -1.49 0.93 -0.29 0.98 0.00 0.00 173.24 173.36 2kk4 h ILE 22 N 6.38 1.23 -2.96 -1.02 -0.00 -1.41 -3.23 117.51 116.50 2kk4 h ILE 22 Ca -0.26 -2.77 0.01 0.00 -0.00 0.00 0.00 64.86 61.83 2kk4 h ILE 22 Cb 1.09 2.89 -0.01 0.00 -0.00 0.00 0.00 36.82 40.80 2kk4 h ILE 22 CO 1.13 0.84 0.30 -0.62 -0.00 0.00 0.00 178.15 179.80 2kk4 s ASP 23 N -7.28 -0.02 -0.22 2.19 2.15 -1.11 -4.88 116.67 107.51 2kk4 s ASP 23 Ca -0.09 -1.05 -0.16 0.00 0.43 0.00 0.00 52.55 51.67 2kk4 s ASP 23 Cb 0.06 0.81 0.06 0.00 -0.30 0.00 0.00 42.92 43.55 2kk4 s ASP 23 CO 0.89 -1.60 0.55 0.54 -0.17 0.00 0.00 175.17 175.38 2kk4 s VAL 24 N -2.45 -0.01 -0.04 1.11 0.11 -1.26 -0.67 120.40 117.18 2kk4 s VAL 24 Ca 0.15 0.02 0.02 0.00 -2.93 0.00 0.00 61.98 59.25 2kk4 s VAL 24 Cb -0.05 -0.79 0.01 0.00 -1.53 0.00 0.00 36.38 34.03 2kk4 s VAL 24 CO 0.10 0.01 -0.08 -0.72 -3.33 0.00 0.00 175.10 171.08 2kk4 s TYR 25 N 0.89 1.01 0.00 1.54 -0.85 -0.79 -4.79 117.35 114.36 2kk4 s TYR 25 Ca -0.05 -0.31 0.00 0.00 -0.52 0.00 0.00 57.07 56.20 2kk4 s TYR 25 Cb -0.05 -0.78 0.00 0.00 0.38 0.00 0.00 41.96 41.51 2kk4 s TYR 25 CO -0.07 -0.18 0.00 0.41 -1.52 0.00 0.00 175.55 174.18 2kk4 n GLY 26 N 3.73 1.01 0.52 5.49 0.00 -0.30 -1.34 105.19 114.30 2kk4 n GLY 26 Ca -0.22 0.47 0.06 0.00 0.00 0.00 0.00 46.02 46.33 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 10.81 1.88 -3.76 1.61 8.00 -1.26 -4.97 116.55 128.86 2kk4 n ASP 27 Ca 0.00 -3.74 -0.28 0.00 0.71 0.00 0.00 54.79 51.48 2kk4 n ASP 27 Cb 0.00 -0.51 -0.16 0.00 -0.02 0.00 0.00 41.12 40.42 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 -3.17 1.25 -0.39 1.24 2.02 -0.45 -2.14 117.35 115.71 2kk4 s TYR 28 Ca 0.37 -1.05 -0.28 0.00 -0.37 0.00 0.00 57.07 55.74 2kk4 s TYR 28 Cb 0.35 -1.15 0.02 0.00 -0.40 0.00 0.00 41.96 40.78 2kk4 s TYR 28 CO -0.05 -0.66 1.05 -1.17 -1.57 0.00 0.00 175.55 173.15 2kk4 s LEU 29 N 1.78 3.86 -0.61 -1.29 2.96 -0.13 -1.88 118.68 123.36 2kk4 s LEU 29 Ca -0.01 0.69 -0.28 0.00 -0.22 0.00 0.00 54.13 54.31 2kk4 s LEU 29 Cb -0.17 -3.45 0.03 0.00 0.50 0.00 0.00 46.19 43.10 2kk4 s LEU 29 CO -0.10 -1.00 1.21 -0.63 -1.32 0.00 0.00 176.35 174.51 2kk4 s ILE 30 N 3.87 3.96 -0.32 6.68 -1.09 0.15 -0.81 121.20 133.64 2kk4 s ILE 30 Ca 0.44 0.79 -0.09 0.00 -2.23 0.00 0.00 60.65 59.56 2kk4 s ILE 30 Cb -0.10 -4.77 0.01 0.00 -1.58 0.00 0.00 42.46 36.02 2kk4 s ILE 30 CO 0.22 -1.45 0.14 -0.69 -1.23 0.00 0.00 174.94 171.93 2kk4 s VAL 31 N 5.11 4.34 -0.25 2.92 1.01 -0.43 -0.98 120.40 132.12 2kk4 s VAL 31 Ca 0.41 -0.67 -0.29 0.00 0.00 0.00 0.00 61.98 61.43 2kk4 s VAL 31 Cb -0.08 -3.29 -0.00 0.00 0.00 0.00 0.00 36.38 33.01 2kk4 s VAL 31 CO 0.23 -0.03 1.27 -0.75 0.00 0.00 0.00 175.10 175.83 2kk4 s LYS 32 N 1.55 4.04 0.05 2.72 2.47 0.10 -0.54 119.74 130.13 2kk4 s LYS 32 Ca 0.03 1.40 0.04 0.00 -1.56 0.00 0.00 55.97 55.87 2kk4 s LYS 32 Cb -0.18 -3.83 -0.02 0.00 -1.46 0.00 0.00 37.83 32.34 2kk4 s LYS 32 CO 0.05 -0.95 -0.11 0.14 0.16 0.00 0.00 175.35 174.64 2kk4 s VAL 33 N 4.01 0.83 0.00 4.02 -7.23 -0.78 -2.79 120.40 118.45 2kk4 s VAL 33 Ca 0.55 -1.10 0.00 0.00 -1.81 0.00 0.00 61.98 59.62 2kk4 s VAL 33 Cb -0.18 -0.82 0.00 0.00 0.56 0.00 0.00 36.38 35.94 2kk4 s VAL 33 CO 0.19 -0.24 0.00 0.61 -0.31 0.00 0.00 175.10 175.35 2kk4 n GLY 34 N 1.55 1.04 0.05 2.32 0.00 -1.26 -1.75 105.19 107.14 2kk4 n GLY 34 Ca -0.21 0.56 -0.05 0.00 0.00 0.00 0.00 46.02 46.32 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 0.72 -4.43 2.61 -1.04 -1.26 -5.08 114.28 105.80 2kk4 n THR 35 Ca 0.00 -0.45 -0.30 0.00 -2.04 0.00 0.00 64.05 61.27 2kk4 n THR 35 Cb 0.00 -0.71 -0.06 0.00 -1.82 0.00 0.00 70.33 67.74 2kk4 n THR 35 CO 0.00 0.00 0.00 -1.61 -0.64 0.00 0.00 175.07 172.82 2kk4 s GLU 36 N -2.26 2.19 -0.38 -2.82 2.02 -0.72 -5.11 118.70 111.62 2kk4 s GLU 36 Ca -0.05 -2.20 -0.11 0.00 0.02 0.00 0.00 54.97 52.63 2kk4 s GLU 36 Cb 0.03 -1.75 0.03 0.00 0.10 0.00 0.00 34.13 32.54 2kk4 s GLU 36 CO 0.43 -0.37 0.21 -0.06 0.02 0.00 0.00 175.26 175.50 2kk4 s PHE 37 N -2.80 3.25 -0.56 1.61 0.40 -1.26 -1.87 117.98 116.74 2kk4 s PHE 37 Ca 0.21 -0.97 -0.20 0.00 -0.60 0.00 0.00 56.93 55.37 2kk4 s PHE 37 Cb 0.02 -2.46 0.07 0.00 0.51 0.00 0.00 43.02 41.16 2kk4 s PHE 37 CO 0.12 -0.65 0.76 -0.51 0.70 0.00 0.00 175.22 175.63 2kk4 s LEU 38 N 1.56 4.86 -0.84 -0.37 2.01 0.30 -4.32 118.68 121.87 2kk4 s LEU 38 Ca 0.02 -0.99 -0.22 0.00 0.01 0.00 0.00 54.13 52.94 2kk4 s LEU 38 Cb -0.19 -2.45 0.07 0.00 0.01 0.00 0.00 46.19 43.63 2kk4 s LEU 38 CO 0.07 -1.10 1.20 0.00 1.01 0.00 0.00 176.35 177.52 2kk4 s ALA 39 N 3.10 3.01 0.02 4.21 0.00 -0.22 -1.32 121.76 130.56 2kk4 s ALA 39 Ca 0.17 -2.12 -0.30 0.00 0.00 0.00 0.00 51.96 49.72 2kk4 s ALA 39 Cb -0.19 -4.16 -0.05 0.00 0.00 0.00 0.00 23.12 18.72 2kk4 s ALA 39 CO 0.11 -3.15 1.17 0.14 0.00 0.00 0.00 175.76 174.03 2kk4 s VAL 40 N 4.24 4.21 0.94 0.00 -7.23 0.01 -4.53 120.40 118.06 2kk4 s VAL 40 Ca 0.34 1.58 -0.10 0.00 -1.81 0.00 0.00 61.98 61.98 2kk4 s VAL 40 Cb -0.07 -4.01 0.16 0.00 0.56 0.00 0.00 36.38 33.01 2kk4 s VAL 40 CO 0.00 0.09 1.13 -2.16 -0.31 0.00 0.00 175.10 173.85 2kk4 s PRO 41 N 1.38 0.79 0.55 4.82 0.04 -1.26 -0.96 135.00 140.35 2kk4 s PRO 41 Ca 0.57 1.44 0.33 0.00 0.04 0.00 0.00 61.00 63.38 2kk4 s PRO 41 Cb -0.27 -1.71 1.45 0.00 0.04 0.00 0.00 34.50 34.01 2kk4 s PRO 41 CO 0.27 -2.76 2.02 0.87 0.04 0.00 0.00 177.00 177.44 2kk4 h LYS 42 N -1.96 0.00 0.00 4.56 1.79 -1.84 -1.59 116.57 117.54 2kk4 h LYS 42 Ca -0.46 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.01 2kk4 h LYS 42 Cb 1.28 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.93 2kk4 h LYS 42 CO 0.43 0.05 0.00 1.57 -1.08 0.00 0.00 179.45 180.42 2kk4 h LYS 43 N 0.00 0.00 0.00 3.15 5.09 -1.92 -2.49 116.57 120.40 2kk4 h LYS 43 Ca -0.00 0.00 -0.20 0.00 0.09 0.00 0.00 60.65 60.54 2kk4 h LYS 43 Cb 0.46 0.00 -0.03 0.00 0.10 0.00 0.00 32.23 32.76 2kk4 h LYS 43 CO 0.01 0.00 -0.98 1.03 -2.09 0.00 0.00 179.45 177.41 2kk4 h SER 44 N 0.00 0.00 -2.68 7.07 0.87 -1.47 -3.46 113.55 113.88 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 0.46 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 62.40 2kk4 h SER 44 CO 0.00 0.95 1.16 -0.63 -0.53 0.00 0.00 176.83 177.78 2kk4 s ILE 45 N -2.73 3.60 -0.04 2.23 -1.09 -0.94 -0.56 121.20 121.67 2kk4 s ILE 45 Ca 0.01 0.67 -0.01 0.00 -2.23 0.00 0.00 60.65 59.09 2kk4 s ILE 45 Cb 0.10 -3.60 -0.00 0.00 -1.58 0.00 0.00 42.46 37.37 2kk4 s ILE 45 CO 0.81 -0.24 -0.02 0.11 -1.23 0.00 0.00 174.94 174.37 2kk4 h LYS 46 N 10.97 0.00 -3.18 2.79 1.79 -1.03 -3.47 116.57 124.43 2kk4 h LYS 46 Ca -0.35 0.00 -0.26 0.00 -2.18 0.00 0.00 60.65 57.86 2kk4 h LYS 46 Cb 1.17 0.00 -0.33 0.00 -1.58 0.00 0.00 32.23 31.49 2kk4 h LYS 46 CO 0.99 0.00 -0.60 -1.12 -1.08 0.00 0.00 179.45 177.64 2kk4 s SER 47 N -4.00 0.15 -0.43 0.86 0.01 -0.82 -5.02 113.70 104.44 2kk4 s SER 47 Ca -0.02 0.33 -0.27 0.00 1.31 0.00 0.00 55.95 57.30 2kk4 s SER 47 Cb 0.00 0.24 0.02 0.00 0.21 0.00 0.00 66.02 66.49 2kk4 s SER 47 CO 0.03 -0.18 1.01 -0.69 0.41 0.00 0.00 173.24 173.81 2kk4 s VAL 48 N 1.54 4.42 0.54 3.43 1.01 -1.26 -1.00 120.40 129.08 2kk4 s VAL 48 Ca -0.05 1.09 0.08 0.00 0.00 0.00 0.00 61.98 63.10 2kk4 s VAL 48 Cb -0.12 -4.46 0.07 0.00 0.00 0.00 0.00 36.38 31.87 2kk4 s VAL 48 CO -0.06 -0.79 0.74 -1.61 0.00 0.00 0.00 175.10 173.38 2kk4 s GLU 49 N 3.90 2.42 -0.69 2.72 0.41 -0.25 -5.01 118.70 122.20 2kk4 s GLU 49 Ca 0.41 -1.48 -0.26 0.00 -0.41 0.00 0.00 54.97 53.23 2kk4 s GLU 49 Cb -0.10 -2.66 -0.02 0.00 -1.78 0.00 0.00 34.13 29.57 2kk4 s GLU 49 CO 0.25 -0.73 1.85 -0.51 -0.49 0.00 0.00 175.26 175.64 2kk4 s ASP 50 N -4.58 5.29 -0.56 -0.19 1.11 -1.26 -2.53 116.67 113.95 2kk4 s ASP 50 Ca 0.60 0.05 0.00 0.00 0.18 0.00 0.00 52.55 53.38 2kk4 s ASP 50 Cb -0.07 -2.54 0.00 0.00 1.07 0.00 0.00 42.92 41.38 2kk4 s ASP 50 CO 0.38 -2.43 0.00 0.61 1.18 0.00 0.00 175.17 174.90 2kk4 n GLY 51 N 5.97 0.67 3.06 0.21 0.00 -1.26 -5.03 105.19 108.82 2kk4 n GLY 51 Ca 0.24 -0.78 -0.10 0.00 0.00 0.00 0.00 46.02 45.38 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 -2.81 0.44 -0.27 1.61 0.52 -1.05 -1.60 118.95 115.80 2kk4 s ARG 52 Ca 0.00 -0.57 0.02 0.00 -0.52 0.00 0.00 55.73 54.65 2kk4 s ARG 52 Cb 0.00 0.17 0.07 0.00 0.52 0.00 0.00 34.95 35.71 2kk4 s ARG 52 CO 0.00 -0.10 -0.03 0.42 0.02 0.00 0.00 175.30 175.62 2kk4 s ILE 53 N -1.73 1.70 -0.27 1.52 -1.09 -0.77 -1.09 121.20 119.46 2kk4 s ILE 53 Ca -0.13 -1.51 -0.29 0.00 -2.23 0.00 0.00 60.65 56.49 2kk4 s ILE 53 Cb -0.07 -2.02 0.01 0.00 -1.58 0.00 0.00 42.46 38.80 2kk4 s ILE 53 CO -0.01 -0.24 1.14 -0.69 -1.23 0.00 0.00 174.94 173.91 2kk4 s VAL 54 N 1.28 4.45 0.44 2.92 1.01 -0.17 -0.62 120.40 129.71 2kk4 s VAL 54 Ca -0.02 1.71 0.07 0.00 0.00 0.00 0.00 61.98 63.74 2kk4 s VAL 54 Cb -0.19 -4.27 -0.02 0.00 0.00 0.00 0.00 36.38 31.90 2kk4 s VAL 54 CO -0.08 -0.34 0.34 0.27 0.00 0.00 0.00 175.10 175.29 2kk4 s ILE 55 N 3.63 2.42 0.00 2.22 -4.36 -0.15 -0.43 121.20 124.53 2kk4 s ILE 55 Ca 0.49 -1.44 0.00 0.00 -0.26 0.00 0.00 60.65 59.43 2kk4 s ILE 55 Cb -0.15 -2.86 0.00 0.00 1.25 0.00 0.00 42.46 40.70 2kk4 s ILE 55 CO 0.14 0.00 0.00 0.61 0.24 0.00 0.00 174.94 175.93 2kk4 n GLY 56 N -1.52 0.29 2.94 6.27 0.00 0.28 -0.25 105.19 113.20 2kk4 n GLY 56 Ca 0.02 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.94 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 0.00 0.21 0.21 1.61 -1.05 -1.26 -4.75 118.70 113.67 2kk4 s GLU 57 Ca 0.00 -0.38 -0.22 0.00 -0.15 0.00 0.00 54.97 54.21 2kk4 s GLU 57 Cb 0.00 0.04 0.05 0.00 -0.44 0.00 0.00 34.13 33.78 2kk4 s GLU 57 CO 0.00 -0.02 0.69 -0.59 0.95 0.00 0.00 175.26 176.29 2kk4 s PHE 58 N -0.89 -0.34 -0.45 4.83 -0.71 -1.26 -4.30 117.98 114.86 2kk4 s PHE 58 Ca -0.10 0.00 -0.19 0.00 -1.04 0.00 0.00 56.93 55.60 2kk4 s PHE 58 Cb -0.06 0.64 0.03 0.00 -1.21 0.00 0.00 43.02 42.42 2kk4 s PHE 58 CO -0.01 -1.03 0.57 -0.51 -1.34 0.00 0.00 175.22 172.91 2kk4 s ASP 59 N -2.83 6.25 0.24 1.98 1.01 -1.26 -4.96 116.67 117.10 2kk4 s ASP 59 Ca 0.07 -0.62 -0.05 0.00 0.71 0.00 0.00 52.55 52.65 2kk4 s ASP 59 Cb -0.03 -2.28 0.26 0.00 1.01 0.00 0.00 42.92 41.87 2kk4 s ASP 59 CO -0.02 -0.75 1.83 1.05 0.21 0.00 0.00 175.17 177.48 2kk4 h GLU 60 N 8.87 1.12 -0.20 8.23 4.11 -2.00 -0.29 114.58 134.41 2kk4 h GLU 60 Ca -0.26 -0.18 -0.07 0.00 0.07 0.00 0.00 59.36 58.92 2kk4 h GLU 60 Cb 1.10 -0.20 -0.01 0.00 0.50 0.00 0.00 28.75 30.14 2kk4 h GLU 60 CO 0.88 0.88 -0.17 1.05 0.07 0.00 0.00 179.01 181.73 2kk4 h GLU 61 N 1.10 0.34 0.02 1.06 4.11 -1.99 0.07 114.58 119.30 2kk4 h GLU 61 Ca 0.26 -0.10 -0.12 0.00 0.07 0.00 0.00 59.36 59.48 2kk4 h GLU 61 Cb 0.15 -0.04 0.01 0.00 0.50 0.00 0.00 28.75 29.38 2kk4 h GLU 61 CO -0.03 0.51 -0.47 0.93 0.07 0.00 0.00 179.01 180.03 2kk4 h GLU 62 N 0.32 0.28 0.00 1.06 4.39 -1.85 -2.64 114.58 116.13 2kk4 h GLU 62 Ca 0.06 -0.33 -0.03 0.00 0.34 0.00 0.00 59.36 59.40 2kk4 h GLU 62 Cb 0.49 0.10 -0.00 0.00 -0.10 0.00 0.00 28.75 29.24 2kk4 h GLU 62 CO 0.03 1.05 -0.17 0.00 -1.16 0.00 0.00 179.01 178.76 2kk4 h ALA 63 N 0.24 1.40 -0.04 3.43 0.00 -0.91 -1.30 119.26 122.08 2kk4 h ALA 63 Ca -0.06 -0.15 -0.14 0.00 0.00 0.00 0.00 54.91 54.56 2kk4 h ALA 63 Cb 1.23 -0.03 0.01 0.00 0.00 0.00 0.00 17.79 19.00 2kk4 h ALA 63 CO 0.09 0.21 -0.51 -0.09 0.00 0.00 0.00 179.25 178.94 2kk4 h ARG 64 N 0.00 0.42 -0.12 0.00 1.12 -1.00 0.70 114.38 115.50 2kk4 h ARG 64 Ca -0.00 -0.40 -0.23 0.00 -1.11 0.00 0.00 59.98 58.24 2kk4 h ARG 64 Cb 0.37 0.10 0.01 0.00 -0.01 0.00 0.00 29.97 30.44 2kk4 h ARG 64 CO 0.02 1.05 -0.82 1.05 -3.11 0.00 0.00 179.97 178.17 2kk4 h GLU 65 N -0.06 0.74 0.00 0.20 4.11 -1.11 -0.05 114.58 118.41 2kk4 h GLU 65 Ca -0.05 -0.63 0.00 0.00 0.07 0.00 0.00 59.36 58.75 2kk4 h GLU 65 Cb 1.20 0.14 0.00 0.00 0.50 0.00 0.00 28.75 30.59 2kk4 h GLU 65 CO 0.10 1.24 -0.16 1.47 0.07 0.00 0.00 179.01 181.72 2kk4 n LEU 66 N -3.91 0.63 -0.16 3.06 -0.00 -0.52 -1.41 117.00 114.68 2kk4 n LEU 66 Ca -0.08 0.45 -0.09 0.00 -0.00 0.00 0.00 56.01 56.29 2kk4 n LEU 66 Cb 0.77 -0.32 0.00 0.00 -0.00 0.00 0.00 43.42 43.87 2kk4 n LEU 66 CO 0.53 -0.10 0.85 1.23 -0.00 0.00 0.00 177.39 179.90 2kk4 h GLY 67 N 4.63 0.84 2.00 1.47 0.00 -0.73 -2.89 103.07 108.39 2kk4 h GLY 67 Ca 0.00 -0.56 0.00 0.00 0.00 0.00 0.00 47.33 46.77 2kk4 h GLY 67 CO 0.00 0.52 0.00 3.21 0.00 0.00 0.00 176.54 180.27 2kk4 h ARG 68 N 0.65 0.00 -0.48 4.80 3.08 -0.35 -2.02 114.38 120.06 2kk4 h ARG 68 Ca 0.14 0.00 -0.11 0.00 0.07 0.00 0.00 59.98 60.08 2kk4 h ARG 68 Cb 0.39 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.42 2kk4 h ARG 68 CO 0.01 0.00 -0.15 -0.22 -1.07 0.00 0.00 179.97 178.54 2kk4 h LYS 69 N 0.00 0.92 -0.41 0.04 1.63 -1.03 0.17 116.57 117.89 2kk4 h LYS 69 Ca 0.00 -0.35 -0.01 0.00 -0.85 0.00 0.00 60.65 59.44 2kk4 h LYS 69 Cb 0.42 -0.06 -0.02 0.00 -0.60 0.00 0.00 32.23 31.98 2kk4 h LYS 69 CO 0.00 1.00 0.20 2.35 -3.45 0.00 0.00 179.45 179.55 2kk4 h TRP 70 N 0.81 0.58 0.00 1.91 7.01 -1.24 -2.15 115.95 122.88 2kk4 h TRP 70 Ca 0.12 -0.02 -0.02 0.00 2.11 0.00 0.00 58.89 61.08 2kk4 h TRP 70 Cb 0.69 -0.18 -0.00 0.00 -2.10 0.00 0.00 29.16 27.56 2kk4 h TRP 70 CO 0.04 0.47 -0.09 -0.07 -2.79 0.00 0.00 178.44 176.01 2kk4 h LEU 71 N 0.52 0.00 -0.27 0.65 -0.00 -1.27 -2.77 115.31 112.18 2kk4 h LEU 71 Ca 0.14 0.00 -0.21 0.00 -0.00 0.00 0.00 57.88 57.81 2kk4 h LEU 71 Cb 0.10 0.00 -0.00 0.00 -0.00 0.00 0.00 40.66 40.76 2kk4 h LEU 71 CO -0.02 0.09 -0.84 -0.08 -0.00 0.00 0.00 178.44 177.59 2kk4 h GLU 72 N 0.00 0.44 0.00 1.13 4.81 -0.20 -2.68 114.58 118.08 2kk4 h GLU 72 Ca -0.00 -0.41 -0.11 0.00 -0.13 0.00 0.00 59.36 58.71 2kk4 h GLU 72 Cb 0.23 0.10 -0.02 0.00 0.63 0.00 0.00 28.75 29.70 2kk4 h GLU 72 CO 0.01 1.06 -0.50 1.05 -0.73 0.00 0.00 179.01 179.90 2kk4 h GLU 73 N 0.27 0.00 0.00 1.92 -0.00 -1.13 -1.19 114.58 114.46 2kk4 h GLU 73 Ca -0.06 0.00 -0.04 0.00 -0.00 0.00 0.00 59.36 59.27 2kk4 h GLU 73 Cb 1.45 0.00 -0.01 0.00 -0.00 0.00 0.00 28.75 30.19 2kk4 h GLU 73 CO 0.15 0.50 -0.18 0.87 -0.00 0.00 0.00 179.01 180.35 2kk4 h LYS 74 N 0.00 0.00 0.11 1.06 1.57 -1.44 -3.24 116.57 114.63 2kk4 h LYS 74 Ca -0.01 0.00 -0.21 0.00 -1.87 0.00 0.00 60.65 58.56 2kk4 h LYS 74 Cb 0.96 0.00 0.01 0.00 0.08 0.00 0.00 32.23 33.28 2kk4 h LYS 74 CO 0.07 0.18 -1.04 0.77 -0.57 0.00 0.00 179.45 178.85 2kk4 h SER 75 N 0.00 0.37 -4.31 0.86 0.02 -1.04 -3.48 113.55 105.97 2kk4 h SER 75 Ca -0.00 -0.89 -0.46 0.00 -0.84 0.00 0.00 61.79 59.59 2kk4 h SER 75 Cb 0.59 -0.12 0.10 0.00 0.14 0.00 0.00 62.40 63.11 2kk4 h SER 75 CO 0.02 1.47 0.36 -1.59 -1.14 0.00 0.00 176.83 175.95 2kk4 s LYS 76 N -2.43 1.89 0.32 3.45 -2.85 -0.51 -5.03 119.74 114.58 2kk4 s LYS 76 Ca -0.17 -0.05 -0.29 0.00 -1.00 0.00 0.00 55.97 54.46 2kk4 s LYS 76 Cb 0.02 -2.00 -0.12 0.00 -2.06 0.00 0.00 37.83 33.67 2kk4 s LYS 76 CO 0.78 -1.59 1.32 -0.35 0.10 0.00 0.00 175.35 175.61 2kk4 n PRO 77 N -3.26 2.13 -1.92 1.78 -0.04 -1.26 -4.85 135.00 127.58 2kk4 n PRO 77 Ca 0.09 0.75 -0.23 0.00 -0.04 0.00 0.00 63.50 64.06 2kk4 n PRO 77 Cb 0.61 -2.35 -0.06 0.00 -0.04 0.00 0.00 33.50 31.66 2kk4 n PRO 77 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 2kk4 s VAL 78 N -0.86 3.33 -0.10 0.52 1.01 -1.26 -4.66 120.40 118.38 2kk4 s VAL 78 Ca 0.58 -0.26 0.18 0.00 0.00 0.00 0.00 61.98 62.48 2kk4 s VAL 78 Cb -0.58 -3.74 0.40 0.00 0.00 0.00 0.00 36.38 32.46 2kk4 s VAL 78 CO 0.59 -0.69 1.18 0.35 0.00 0.00 0.00 175.10 176.53 2kk4 n THR 79 N 8.11 1.06 -2.23 3.92 -2.24 -1.26 -5.04 114.28 116.61 2kk4 n THR 79 Ca 0.42 -2.02 -0.33 0.00 -2.27 0.00 0.00 64.05 59.85 2kk4 n THR 79 Cb 0.46 0.38 -0.04 0.00 -2.10 0.00 0.00 70.33 69.03 2kk4 n THR 79 CO 0.00 0.00 0.00 -0.22 -0.57 0.00 0.00 175.07 174.28 2kk4 s LEU 80 N -1.56 3.28 0.05 3.22 2.96 -1.26 -4.78 118.68 120.58 2kk4 s LEU 80 Ca 0.34 -0.75 0.28 0.00 -0.22 0.00 0.00 54.13 53.79 2kk4 s LEU 80 Cb 0.36 -2.56 1.11 0.00 0.50 0.00 0.00 46.19 45.60 2kk4 s LEU 80 CO -0.11 -2.27 1.87 -1.84 -1.32 0.00 0.00 176.35 172.68 2kk4 n GLU 81 N 8.95 0.07 0.29 1.98 -0.00 -1.26 -3.25 120.64 127.41 2kk4 n GLU 81 Ca 0.33 0.05 0.14 0.00 -0.00 0.00 0.00 57.16 57.68 2kk4 n GLU 81 Cb 0.49 -1.58 0.85 0.00 -0.00 0.00 0.00 31.44 31.20 2kk4 n GLU 81 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.13 178.06 2kk4 h GLU 82 N 0.00 0.00 -0.40 3.44 4.39 -1.97 -2.15 114.58 117.89 2kk4 h GLU 82 Ca 0.00 0.00 0.06 0.00 0.34 0.00 0.00 59.36 59.76 2kk4 h GLU 82 Cb 0.56 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.19 2kk4 h GLU 82 CO 0.00 0.04 0.27 1.25 -1.16 0.00 0.00 179.01 179.41 2kk4 h LEU 83 N 0.00 0.27 -9.81 1.33 7.12 -1.86 -0.77 115.31 111.59 2kk4 h LEU 83 Ca -0.00 -0.00 -0.51 0.00 0.13 0.00 0.00 57.88 57.50 2kk4 h LEU 83 Cb 0.10 -0.06 0.03 0.00 -0.53 0.00 0.00 40.66 40.21 2kk4 h LEU 83 CO 0.01 0.18 0.55 -0.54 -0.13 0.00 0.00 178.44 178.50 2kk4 s LYS 84 N -5.30 4.52 0.16 1.25 -0.14 -0.81 -4.87 119.74 114.54 2kk4 s LYS 84 Ca -0.07 1.96 -0.23 0.00 -1.36 0.00 0.00 55.97 56.27 2kk4 s LYS 84 Cb 0.18 -3.16 0.08 0.00 -1.68 0.00 0.00 37.83 33.25 2kk4 s LYS 84 CO 0.72 0.02 1.04 0.45 -0.76 0.00 0.00 175.35 176.83 2kk4 s SER 85 N -0.57 -0.03 1.17 2.83 0.15 -1.26 -4.84 113.70 111.15 2kk4 s SER 85 Ca 0.48 -0.58 -0.19 0.00 0.70 0.00 0.00 55.95 56.35 2kk4 s SER 85 Cb -0.35 0.47 0.28 0.00 -1.71 0.00 0.00 66.02 64.71 2kk4 s SER 85 CO 0.44 -0.92 1.18 -0.72 1.20 0.00 0.00 173.24 174.43 2kk4 s TYR 86 N -2.40 0.50 0.00 3.44 1.13 -1.26 -4.73 117.35 114.03 2kk4 s TYR 86 Ca 0.20 0.35 0.00 0.00 -1.41 0.00 0.00 57.07 56.21 2kk4 s TYR 86 Cb -0.02 -3.71 0.00 0.00 -1.10 0.00 0.00 41.96 37.14 2kk4 s TYR 86 CO 0.04 -3.71 0.00 0.41 -2.51 0.00 0.00 175.55 169.78 2kk4 n GLY 87 N -1.77 1.50 3.60 5.49 0.00 -1.26 -5.05 105.19 107.69 2kk4 n GLY 87 Ca 0.15 -0.14 -0.43 0.00 0.00 0.00 0.00 46.02 45.60 2kk4 n GLY 87 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2kk4 s PHE 88 N -2.05 2.13 0.00 1.61 0.08 -1.26 -4.81 117.98 113.67 2kk4 s PHE 88 Ca 0.00 0.64 0.00 0.00 0.12 0.00 0.00 56.93 57.69 2kk4 s PHE 88 Cb 0.00 -4.24 0.00 0.00 -0.57 0.00 0.00 43.02 38.21 2kk4 s PHE 88 CO 0.00 -2.40 0.00 0.41 -0.10 0.00 0.00 175.22 173.13 2kk4 n GLY 89 N 5.25 2.81 0.50 4.36 0.00 -1.26 -4.98 105.19 111.87 2kk4 n GLY 89 Ca 0.19 -2.07 0.03 0.00 0.00 0.00 0.00 46.02 44.17 2kk4 n GLY 89 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 2kk4 n GLU 90 N -1.08 0.38 -0.08 1.61 0.28 -1.26 -4.83 120.64 115.67 2kk4 n GLU 90 Ca 0.00 -1.59 -0.14 0.00 -0.16 0.00 0.00 57.16 55.27 2kk4 n GLU 90 Cb 0.00 -0.75 -0.05 0.00 1.43 0.00 0.00 31.44 32.08 2kk4 n GLU 90 CO 0.00 0.00 0.00 1.49 -0.16 0.00 0.00 177.13 178.46 2kk4 h GLU 91 N 0.14 0.79 0.00 3.44 4.57 -1.99 -3.48 114.58 118.05 2kk4 h GLU 91 Ca -0.02 -0.49 0.00 0.00 -1.18 0.00 0.00 59.36 57.67 2kk4 h GLU 91 Cb 1.33 0.05 0.00 0.00 -0.16 0.00 0.00 28.75 29.97 2kk4 h GLU 91 CO 0.01 1.12 0.00 0.41 -1.18 0.00 0.00 179.01 179.37 2kk4 n GLY 92 N 0.33 0.73 2.15 1.92 0.00 -1.26 -5.06 105.19 104.01 2kk4 n GLY 92 Ca -0.05 -2.05 0.00 0.00 0.00 0.00 0.00 46.02 43.92 2kk4 n GLY 92 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 2kk4 n GLU 93 N 0.00 0.00 0.00 1.61 2.13 -1.26 -5.13 120.64 117.99 2kk4 n GLU 93 Ca 0.00 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.82 2kk4 n GLU 93 Cb 0.00 0.00 0.00 0.00 0.27 0.00 0.00 31.44 31.71 2kk4 n GLU 93 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 2kk4 n GLY 94 N -1.14 1.08 0.00 8.31 0.00 -1.26 -5.33 105.19 106.85 2kk4 n GLY 94 Ca 0.00 -1.51 0.00 0.00 0.00 0.00 0.00 46.02 44.51 2kk4 n GLY 94 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18