#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 2.59 3.61 1.08 0.00 -1.26 -5.14 105.19 106.07 2kk4 n GLY 2 Ca 0.00 -0.71 -0.03 0.00 0.00 0.00 0.00 46.02 45.28 2kk4 n GLY 2 CO 0.00 0.00 0.00 -2.38 0.00 0.00 0.00 173.32 170.94 2kk4 s HIS 3 N -2.00 -0.94 -1.71 1.61 -3.43 -1.26 -4.98 115.29 102.58 2kk4 s HIS 3 Ca 0.00 1.78 0.00 0.00 -0.80 0.00 0.00 55.06 56.04 2kk4 s HIS 3 Cb 0.00 0.56 0.00 0.00 -1.43 0.00 0.00 32.58 31.71 2kk4 s HIS 3 CO 0.00 -0.46 0.00 -1.33 -2.00 0.00 0.00 174.74 170.95 2kk4 n MET 4 N 4.45 -1.50 0.00 -0.38 2.81 -1.26 -4.87 117.12 116.38 2kk4 n MET 4 Ca -0.17 0.97 0.10 0.00 -1.81 0.00 0.00 57.70 56.79 2kk4 n MET 4 Cb 0.56 -5.49 0.44 0.00 -0.71 0.00 0.00 33.22 28.02 2kk4 n MET 4 CO 0.00 0.00 0.00 -0.25 1.51 0.00 0.00 175.97 177.23 2kk4 n ASP 5 N -1.56 0.00 -4.55 7.83 8.00 -1.26 -4.72 116.55 120.28 2kk4 n ASP 5 Ca -0.22 0.36 -0.34 0.00 0.71 0.00 0.00 54.79 55.30 2kk4 n ASP 5 Cb 0.67 -0.44 -0.04 0.00 -0.02 0.00 0.00 41.12 41.29 2kk4 n ASP 5 CO 0.00 0.00 0.00 -0.76 -0.39 0.00 0.00 177.20 176.05 2kk4 s LEU 6 N -2.88 3.24 -0.02 0.64 1.43 -1.26 -4.61 118.68 115.22 2kk4 s LEU 6 Ca 0.12 -0.05 -0.00 0.00 -1.03 0.00 0.00 54.13 53.17 2kk4 s LEU 6 Cb 0.13 -2.54 -0.01 0.00 0.03 0.00 0.00 46.19 43.80 2kk4 s LEU 6 CO 0.34 -2.52 -0.02 0.00 0.23 0.00 0.00 176.35 174.39 2kk4 n ILE 7 N 7.47 0.09 -2.42 -0.59 0.00 -1.26 -4.96 119.36 117.68 2kk4 n ILE 7 Ca 0.28 -0.03 -0.40 0.00 0.00 0.00 0.00 62.75 62.59 2kk4 n ILE 7 Cb 0.50 -0.82 -0.03 0.00 0.00 0.00 0.00 39.64 39.29 2kk4 n ILE 7 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 2kk4 s MET 9 N 6.01 0.96 -0.44 0.00 -1.94 -1.25 -4.92 119.30 117.72 2kk4 s MET 9 Ca 0.44 -1.41 -0.29 0.00 -1.71 0.00 0.00 55.69 52.71 2kk4 s MET 9 Cb -0.09 -0.31 0.02 0.00 2.01 0.00 0.00 34.83 36.47 2kk4 s MET 9 CO 0.17 -0.03 1.17 0.71 -0.01 0.00 0.00 175.02 177.04 2kk4 s TYR 10 N -3.57 2.80 -0.10 -0.03 2.02 -0.82 -1.29 117.35 116.36 2kk4 s TYR 10 Ca 0.16 0.79 -0.23 0.00 -0.37 0.00 0.00 57.07 57.42 2kk4 s TYR 10 Cb 0.05 -4.29 -0.03 0.00 -0.40 0.00 0.00 41.96 37.29 2kk4 s TYR 10 CO -0.01 -1.32 0.70 0.08 -1.57 0.00 0.00 175.55 173.44 2kk4 s VAL 11 N 4.47 5.02 -0.21 0.71 1.01 -0.15 -1.42 120.40 129.83 2kk4 s VAL 11 Ca 0.50 1.42 -0.05 0.00 0.00 0.00 0.00 61.98 63.85 2kk4 s VAL 11 Cb -0.09 -4.03 -0.02 0.00 0.00 0.00 0.00 36.38 32.23 2kk4 s VAL 11 CO 0.29 0.19 0.00 -0.36 0.00 0.00 0.00 175.10 175.23 2kk4 s PHE 12 N 1.19 3.03 -1.01 5.22 0.40 0.49 -0.94 117.98 126.35 2kk4 s PHE 12 Ca 0.36 -0.55 -0.23 0.00 -0.60 0.00 0.00 56.93 55.92 2kk4 s PHE 12 Cb -0.17 -2.11 0.06 0.00 0.51 0.00 0.00 43.02 41.30 2kk4 s PHE 12 CO 0.16 -0.32 1.42 0.21 0.70 0.00 0.00 175.22 177.38 2kk4 s LYS 13 N 1.19 3.59 3.12 0.44 2.20 -0.19 -1.33 119.74 128.75 2kk4 s LYS 13 Ca 0.03 -1.17 0.00 0.00 -0.36 0.00 0.00 55.97 54.47 2kk4 s LYS 13 Cb -0.14 -5.30 0.00 0.00 -1.51 0.00 0.00 37.83 30.87 2kk4 s LYS 13 CO 0.01 -2.17 0.00 0.41 -0.36 0.00 0.00 175.35 173.25 2kk4 n GLY 14 N 6.73 1.32 0.00 5.54 0.00 0.07 -2.54 105.19 116.31 2kk4 n GLY 14 Ca 0.32 0.26 0.01 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 5.86 -3.40 1.61 1.02 -1.26 -4.77 120.64 119.70 2kk4 n GLU 15 Ca 0.00 -0.00 -0.34 0.00 -0.02 0.00 0.00 57.16 56.80 2kk4 n GLU 15 Cb 0.00 -0.64 -0.06 0.00 -0.02 0.00 0.00 31.44 30.72 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 -1.28 3.90 -0.67 3.49 -1.05 -1.05 -5.04 118.70 116.99 2kk4 s GLU 16 Ca 0.01 0.39 -0.26 0.00 -0.15 0.00 0.00 54.97 54.95 2kk4 s GLU 16 Cb 0.02 -2.85 0.04 0.00 -0.44 0.00 0.00 34.13 30.90 2kk4 s GLU 16 CO 0.10 0.43 1.18 0.45 0.95 0.00 0.00 175.26 178.38 2kk4 s SER 17 N -1.93 6.26 -0.08 0.83 0.15 -1.26 -1.02 113.70 116.64 2kk4 s SER 17 Ca 0.40 -0.36 -0.16 0.00 0.70 0.00 0.00 55.95 56.54 2kk4 s SER 17 Cb -0.14 -2.53 -0.13 0.00 -1.71 0.00 0.00 66.02 61.52 2kk4 s SER 17 CO 0.20 -1.63 0.58 0.15 1.20 0.00 0.00 173.24 173.73 2kk4 h PHE 18 N 9.77 -0.13 0.00 3.44 3.57 -1.37 -3.47 116.94 128.75 2kk4 h PHE 18 Ca -0.27 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.23 2kk4 h PHE 18 Cb 1.06 0.04 0.00 0.00 2.79 0.00 0.00 35.95 39.84 2kk4 h PHE 18 CO 1.06 0.27 0.00 0.41 -2.23 0.00 0.00 178.31 177.83 2kk4 n GLY 19 N 1.13 -0.92 3.04 2.40 0.00 -0.53 -4.81 105.19 105.50 2kk4 n GLY 19 Ca -0.06 0.13 -0.13 0.00 0.00 0.00 0.00 46.02 45.96 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 -0.09 0.20 -0.23 1.61 2.12 -1.16 -0.97 118.70 120.17 2kk4 s GLU 20 Ca 0.00 0.33 -0.29 0.00 0.36 0.00 0.00 54.97 55.37 2kk4 s GLU 20 Cb 0.00 0.02 -0.00 0.00 0.26 0.00 0.00 34.13 34.41 2kk4 s GLU 20 CO 0.00 -0.07 1.21 -1.54 -0.54 0.00 0.00 175.26 174.32 2kk4 s SER 21 N 0.49 6.90 -0.11 -1.70 1.04 -0.41 -1.06 113.70 118.85 2kk4 s SER 21 Ca -0.03 1.43 0.04 0.00 0.48 0.00 0.00 55.95 57.87 2kk4 s SER 21 Cb -0.05 -2.54 -0.24 0.00 0.10 0.00 0.00 66.02 63.29 2kk4 s SER 21 CO -0.02 -0.84 0.40 0.00 0.98 0.00 0.00 173.24 173.76 2kk4 n ILE 22 N 5.65 1.65 -4.04 -1.02 0.00 -0.10 -3.86 119.36 117.65 2kk4 n ILE 22 Ca 0.14 -0.72 -0.12 0.00 0.00 0.00 0.00 62.75 62.04 2kk4 n ILE 22 Cb 0.46 -1.31 -0.04 0.00 0.00 0.00 0.00 39.64 38.75 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 -6.47 0.46 -0.17 9.51 2.15 -1.08 -4.90 116.67 116.17 2kk4 s ASP 23 Ca -0.15 -1.27 -0.16 0.00 0.43 0.00 0.00 52.55 51.40 2kk4 s ASP 23 Cb 0.07 0.64 0.05 0.00 -0.30 0.00 0.00 42.92 43.38 2kk4 s ASP 23 CO 0.78 -1.27 0.46 0.54 -0.17 0.00 0.00 175.17 175.52 2kk4 s VAL 24 N -3.34 -0.00 -0.04 1.11 0.11 -1.26 -0.44 120.40 116.53 2kk4 s VAL 24 Ca 0.27 0.01 -0.02 0.00 -2.93 0.00 0.00 61.98 59.31 2kk4 s VAL 24 Cb -0.01 -0.65 0.03 0.00 -1.53 0.00 0.00 36.38 34.23 2kk4 s VAL 24 CO 0.15 0.00 0.09 -0.72 -3.33 0.00 0.00 175.10 171.29 2kk4 s TYR 25 N 0.32 -0.05 0.00 1.54 1.13 -0.47 -4.94 117.35 114.88 2kk4 s TYR 25 Ca -0.01 0.32 0.00 0.00 -1.41 0.00 0.00 57.07 55.97 2kk4 s TYR 25 Cb -0.04 -0.24 0.00 0.00 -1.10 0.00 0.00 41.96 40.59 2kk4 s TYR 25 CO -0.00 -0.15 0.00 0.41 -2.51 0.00 0.00 175.55 173.30 2kk4 n GLY 26 N 4.52 0.93 0.86 5.49 0.00 -1.26 -1.33 105.19 114.40 2kk4 n GLY 26 Ca -0.21 0.50 0.07 0.00 0.00 0.00 0.00 46.02 46.38 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 10.54 3.57 -3.74 1.61 8.00 -1.26 -4.96 116.55 130.31 2kk4 n ASP 27 Ca 0.00 -2.52 -0.26 0.00 0.71 0.00 0.00 54.79 52.72 2kk4 n ASP 27 Cb 0.00 -0.41 -0.17 0.00 -0.02 0.00 0.00 41.12 40.52 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 -1.94 0.85 -0.43 1.24 2.02 -0.44 -1.18 117.35 117.47 2kk4 s TYR 28 Ca 0.35 -0.57 -0.29 0.00 -0.37 0.00 0.00 57.07 56.19 2kk4 s TYR 28 Cb 0.24 -0.93 0.03 0.00 -0.40 0.00 0.00 41.96 40.90 2kk4 s TYR 28 CO 0.13 -0.50 1.11 -1.17 -1.57 0.00 0.00 175.55 173.55 2kk4 s LEU 29 N 1.91 3.73 -0.66 -1.29 2.96 0.52 -1.37 118.68 124.48 2kk4 s LEU 29 Ca 0.02 0.61 -0.26 0.00 -0.22 0.00 0.00 54.13 54.27 2kk4 s LEU 29 Cb -0.15 -3.53 -0.01 0.00 0.50 0.00 0.00 46.19 43.00 2kk4 s LEU 29 CO -0.07 -1.14 1.76 -0.63 -1.32 0.00 0.00 176.35 174.95 2kk4 s ILE 30 N 4.20 3.43 -0.38 6.68 -1.09 0.42 -1.01 121.20 133.45 2kk4 s ILE 30 Ca 0.47 0.18 -0.14 0.00 -2.23 0.00 0.00 60.65 58.93 2kk4 s ILE 30 Cb -0.09 -4.14 0.00 0.00 -1.58 0.00 0.00 42.46 36.66 2kk4 s ILE 30 CO 0.27 -1.10 0.27 -0.69 -1.23 0.00 0.00 174.94 172.46 2kk4 s VAL 31 N 8.50 5.22 -0.20 2.92 1.01 -0.26 -0.92 120.40 136.66 2kk4 s VAL 31 Ca 0.61 -0.48 -0.21 0.00 0.00 0.00 0.00 61.98 61.91 2kk4 s VAL 31 Cb -0.11 -3.81 -0.02 0.00 0.00 0.00 0.00 36.38 32.44 2kk4 s VAL 31 CO 0.18 -0.17 0.63 -0.75 0.00 0.00 0.00 175.10 174.98 2kk4 s LYS 32 N 1.69 4.20 -0.05 2.72 2.36 -0.22 -0.93 119.74 129.50 2kk4 s LYS 32 Ca 0.05 0.60 0.03 0.00 -2.55 0.00 0.00 55.97 54.11 2kk4 s LYS 32 Cb -0.18 -3.59 0.00 0.00 -1.05 0.00 0.00 37.83 33.02 2kk4 s LYS 32 CO 0.10 -0.26 -0.14 0.14 1.55 0.00 0.00 175.35 176.74 2kk4 s VAL 33 N 1.98 1.21 0.00 4.02 -7.23 -0.69 -2.99 120.40 116.70 2kk4 s VAL 33 Ca 0.28 -0.57 0.00 0.00 -1.81 0.00 0.00 61.98 59.89 2kk4 s VAL 33 Cb -0.16 -1.07 0.00 0.00 0.56 0.00 0.00 36.38 35.71 2kk4 s VAL 33 CO 0.10 0.36 0.00 0.61 -0.31 0.00 0.00 175.10 175.86 2kk4 n GLY 34 N 3.43 0.26 0.00 2.32 0.00 -1.26 -1.38 105.19 108.56 2kk4 n GLY 34 Ca -0.20 0.68 0.00 0.00 0.00 0.00 0.00 46.02 46.50 2kk4 n GLY 34 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 2kk4 n THR 35 N 0.00 0.00 -4.23 2.61 5.66 -1.26 -5.10 114.28 111.97 2kk4 n THR 35 Ca 0.00 -0.25 -0.25 0.00 -3.05 0.00 0.00 64.05 60.49 2kk4 n THR 35 Cb 0.00 0.80 -0.07 0.00 -1.55 0.00 0.00 70.33 69.50 2kk4 n THR 35 CO 0.00 0.00 0.00 -1.61 -3.05 0.00 0.00 175.07 170.41 2kk4 s GLU 36 N -0.99 2.39 -0.39 1.09 0.41 -0.48 -5.11 118.70 115.62 2kk4 s GLU 36 Ca 0.00 -1.18 -0.11 0.00 -0.41 0.00 0.00 54.97 53.27 2kk4 s GLU 36 Cb 0.00 -2.31 0.04 0.00 -1.78 0.00 0.00 34.13 30.08 2kk4 s GLU 36 CO 0.00 0.43 0.23 -0.06 -0.49 0.00 0.00 175.26 175.37 2kk4 s PHE 37 N -1.88 3.26 -0.45 1.61 0.40 -1.26 -1.71 117.98 117.95 2kk4 s PHE 37 Ca 0.28 -1.06 -0.12 0.00 -0.60 0.00 0.00 56.93 55.43 2kk4 s PHE 37 Cb -0.09 -2.59 0.08 0.00 0.51 0.00 0.00 43.02 40.94 2kk4 s PHE 37 CO 0.19 -0.70 0.34 -0.51 0.70 0.00 0.00 175.22 175.24 2kk4 s LEU 38 N 1.54 5.45 -0.87 -0.37 2.01 -0.11 -4.34 118.68 121.99 2kk4 s LEU 38 Ca 0.02 -1.46 -0.23 0.00 0.01 0.00 0.00 54.13 52.48 2kk4 s LEU 38 Cb -0.20 -2.09 0.07 0.00 0.01 0.00 0.00 46.19 43.97 2kk4 s LEU 38 CO 0.06 -0.61 1.25 0.00 1.01 0.00 0.00 176.35 178.06 2kk4 s ALA 39 N 1.53 2.94 0.19 4.21 0.00 -0.80 -1.10 121.76 128.73 2kk4 s ALA 39 Ca 0.04 -2.10 -0.30 0.00 0.00 0.00 0.00 51.96 49.59 2kk4 s ALA 39 Cb -0.24 -4.24 -0.08 0.00 0.00 0.00 0.00 23.12 18.56 2kk4 s ALA 39 CO 0.04 -3.26 1.01 0.14 0.00 0.00 0.00 175.76 173.70 2kk4 s VAL 40 N 4.47 4.06 0.34 0.00 -7.23 -0.18 -4.68 120.40 117.17 2kk4 s VAL 40 Ca 0.36 1.88 -0.29 0.00 -1.81 0.00 0.00 61.98 62.12 2kk4 s VAL 40 Cb -0.06 -4.20 -0.11 0.00 0.56 0.00 0.00 36.38 32.58 2kk4 s VAL 40 CO -0.01 0.37 1.47 -2.16 -0.31 0.00 0.00 175.10 174.46 2kk4 s PRO 41 N -0.66 4.18 0.47 4.82 0.04 -1.26 -0.36 135.00 142.23 2kk4 s PRO 41 Ca 0.45 2.47 0.15 0.00 0.04 0.00 0.00 61.00 64.11 2kk4 s PRO 41 Cb -0.27 -3.02 1.07 0.00 0.04 0.00 0.00 34.50 32.33 2kk4 s PRO 41 CO 0.33 -0.47 2.03 0.87 0.04 0.00 0.00 177.00 179.81 2kk4 h LYS 42 N 3.69 0.00 0.00 4.56 1.79 -1.52 -1.82 116.57 123.27 2kk4 h LYS 42 Ca -0.49 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 57.98 2kk4 h LYS 42 Cb 1.23 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.88 2kk4 h LYS 42 CO 0.69 0.14 0.00 1.57 -1.08 0.00 0.00 179.45 180.77 2kk4 h LYS 43 N 0.00 0.00 0.00 3.15 2.10 -1.91 -2.95 116.57 116.96 2kk4 h LYS 43 Ca -0.00 0.00 -0.09 0.00 -2.00 0.00 0.00 60.65 58.55 2kk4 h LYS 43 Cb 0.24 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.56 2kk4 h LYS 43 CO 0.02 0.00 -0.45 1.03 -2.00 0.00 0.00 179.45 178.05 2kk4 h SER 44 N 0.00 0.00 -2.31 7.07 0.87 -1.67 -3.45 113.55 114.07 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 0.00 0.00 -0.44 0.00 0.00 62.40 62.46 2kk4 h SER 44 CO 0.00 0.45 1.31 -0.63 -0.53 0.00 0.00 176.83 177.42 2kk4 s ILE 45 N -3.58 3.14 -0.06 2.23 1.09 -1.12 -0.46 121.20 122.45 2kk4 s ILE 45 Ca -0.00 0.16 -0.25 0.00 -1.10 0.00 0.00 60.65 59.47 2kk4 s ILE 45 Cb 0.11 -3.14 -0.24 0.00 -1.06 0.00 0.00 42.46 38.13 2kk4 s ILE 45 CO 0.71 -0.06 1.00 0.11 -0.10 0.00 0.00 174.94 176.60 2kk4 h LYS 46 N 12.24 0.16 -3.17 2.79 1.79 -0.64 -3.47 116.57 126.27 2kk4 h LYS 46 Ca -0.43 -0.18 -0.27 0.00 -2.18 0.00 0.00 60.65 57.58 2kk4 h LYS 46 Cb 1.22 0.05 -0.34 0.00 -1.58 0.00 0.00 32.23 31.59 2kk4 h LYS 46 CO 0.96 0.94 -0.62 -1.12 -1.08 0.00 0.00 179.45 178.53 2kk4 s SER 47 N -6.34 0.35 -0.45 0.86 0.01 -0.74 -5.03 113.70 102.37 2kk4 s SER 47 Ca -0.16 0.32 -0.20 0.00 1.31 0.00 0.00 55.95 57.22 2kk4 s SER 47 Cb 0.00 0.24 0.03 0.00 0.21 0.00 0.00 66.02 66.50 2kk4 s SER 47 CO 0.74 -0.20 0.60 -0.69 0.41 0.00 0.00 173.24 174.10 2kk4 s VAL 48 N 1.77 4.89 0.35 3.43 1.01 -1.26 -1.23 120.40 129.35 2kk4 s VAL 48 Ca -0.03 -0.08 0.08 0.00 0.00 0.00 0.00 61.98 61.95 2kk4 s VAL 48 Cb -0.12 -4.19 -0.03 0.00 0.00 0.00 0.00 36.38 32.04 2kk4 s VAL 48 CO -0.06 -0.60 0.24 -1.61 0.00 0.00 0.00 175.10 173.07 2kk4 s GLU 49 N 2.66 2.56 -0.62 2.72 0.41 -0.10 -5.05 118.70 121.28 2kk4 s GLU 49 Ca 0.19 -1.43 -0.26 0.00 -0.41 0.00 0.00 54.97 53.06 2kk4 s GLU 49 Cb -0.16 -2.34 -0.03 0.00 -1.78 0.00 0.00 34.13 29.83 2kk4 s GLU 49 CO 0.17 0.07 1.91 -0.51 -0.49 0.00 0.00 175.26 176.40 2kk4 s ASP 50 N -3.95 5.20 0.00 -0.19 1.11 -1.26 -2.40 116.67 115.17 2kk4 s ASP 50 Ca 0.40 0.34 0.00 0.00 0.18 0.00 0.00 52.55 53.47 2kk4 s ASP 50 Cb -0.04 -2.53 0.00 0.00 1.07 0.00 0.00 42.92 41.42 2kk4 s ASP 50 CO 0.25 -2.44 0.00 0.61 1.18 0.00 0.00 175.17 174.77 2kk4 n GLY 51 N 5.78 0.55 2.85 0.21 0.00 -1.26 -5.04 105.19 108.29 2kk4 n GLY 51 Ca 0.23 -0.37 -0.15 0.00 0.00 0.00 0.00 46.02 45.72 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 -0.78 0.04 -0.34 1.61 0.52 -1.01 -1.94 118.95 117.05 2kk4 s ARG 52 Ca 0.00 0.42 0.03 0.00 -0.52 0.00 0.00 55.73 55.66 2kk4 s ARG 52 Cb 0.00 -0.25 0.10 0.00 0.52 0.00 0.00 34.95 35.32 2kk4 s ARG 52 CO 0.00 -0.23 0.06 0.42 0.02 0.00 0.00 175.30 175.56 2kk4 s ILE 53 N 1.66 2.43 -0.30 1.52 -1.09 -0.51 -0.93 121.20 123.99 2kk4 s ILE 53 Ca -0.03 -2.22 -0.25 0.00 -2.23 0.00 0.00 60.65 55.92 2kk4 s ILE 53 Cb -0.12 -2.73 0.00 0.00 -1.58 0.00 0.00 42.46 38.03 2kk4 s ILE 53 CO -0.05 -0.55 0.88 -0.69 -1.23 0.00 0.00 174.94 173.30 2kk4 s VAL 54 N 0.96 4.72 0.33 2.92 1.01 -0.37 -0.38 120.40 129.59 2kk4 s VAL 54 Ca 0.08 1.44 0.08 0.00 0.00 0.00 0.00 61.98 63.58 2kk4 s VAL 54 Cb -0.20 -4.22 -0.04 0.00 0.00 0.00 0.00 36.38 31.92 2kk4 s VAL 54 CO -0.07 -0.28 0.18 0.27 0.00 0.00 0.00 175.10 175.20 2kk4 s ILE 55 N 3.13 3.27 0.00 2.22 -4.36 -0.44 0.07 121.20 125.09 2kk4 s ILE 55 Ca 0.37 -1.59 0.00 0.00 -0.26 0.00 0.00 60.65 59.16 2kk4 s ILE 55 Cb -0.14 -3.05 0.00 0.00 1.25 0.00 0.00 42.46 40.52 2kk4 s ILE 55 CO 0.12 -0.20 0.00 0.61 0.24 0.00 0.00 174.94 175.71 2kk4 n GLY 56 N -1.21 0.72 3.02 6.27 0.00 0.39 -0.75 105.19 113.62 2kk4 n GLY 56 Ca -0.03 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.88 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 0.26 -0.13 1.61 -1.05 -1.26 -4.29 118.70 113.84 2kk4 s GLU 57 Ca 0.00 -0.13 -0.30 0.00 -0.15 0.00 0.00 54.97 54.39 2kk4 s GLU 57 Cb 0.00 0.11 0.12 0.00 -0.44 0.00 0.00 34.13 33.91 2kk4 s GLU 57 CO 0.00 -0.05 0.93 -0.59 0.95 0.00 0.00 175.26 176.51 2kk4 s PHE 58 N -0.60 -0.42 -0.68 4.83 -0.71 -1.26 -4.89 117.98 114.27 2kk4 s PHE 58 Ca -0.07 0.67 -0.23 0.00 -1.04 0.00 0.00 56.93 56.27 2kk4 s PHE 58 Cb -0.04 0.45 0.07 0.00 -1.21 0.00 0.00 43.02 42.29 2kk4 s PHE 58 CO 0.00 -0.41 1.01 -0.51 -1.34 0.00 0.00 175.22 173.98 2kk4 s ASP 59 N -1.25 6.18 0.51 1.98 1.01 -1.26 -4.91 116.67 118.93 2kk4 s ASP 59 Ca -0.03 -0.96 0.17 0.00 0.71 0.00 0.00 52.55 52.45 2kk4 s ASP 59 Cb -0.00 -2.44 1.27 0.00 1.01 0.00 0.00 42.92 42.77 2kk4 s ASP 59 CO 0.02 -1.48 2.13 1.05 0.21 0.00 0.00 175.17 177.10 2kk4 h GLU 60 N 9.61 0.00 -0.42 8.23 9.09 -1.98 -0.73 114.58 138.37 2kk4 h GLU 60 Ca -0.27 0.00 -0.08 0.00 0.05 0.00 0.00 59.36 59.06 2kk4 h GLU 60 Cb 1.07 0.00 -0.01 0.00 -1.65 0.00 0.00 28.75 28.15 2kk4 h GLU 60 CO 1.19 0.03 -0.05 1.49 0.05 0.00 0.00 179.01 181.73 2kk4 h GLU 61 N 0.00 0.77 -0.39 1.06 4.57 -1.99 0.11 114.58 118.72 2kk4 h GLU 61 Ca -0.00 -0.27 -0.11 0.00 -1.18 0.00 0.00 59.36 57.79 2kk4 h GLU 61 Cb 0.06 -0.06 -0.01 0.00 -0.16 0.00 0.00 28.75 28.58 2kk4 h GLU 61 CO 0.00 0.88 -0.22 0.93 -1.18 0.00 0.00 179.01 179.42 2kk4 h GLU 62 N 0.60 0.77 0.00 1.92 4.39 -1.85 -2.62 114.58 117.80 2kk4 h GLU 62 Ca 0.11 -0.31 -0.04 0.00 0.34 0.00 0.00 59.36 59.47 2kk4 h GLU 62 Cb 0.56 -0.04 -0.01 0.00 -0.10 0.00 0.00 28.75 29.17 2kk4 h GLU 62 CO 0.03 0.92 -0.17 0.00 -1.16 0.00 0.00 179.01 178.64 2kk4 h ALA 63 N 1.08 1.18 -0.03 3.43 0.00 -0.93 -2.54 119.26 121.45 2kk4 h ALA 63 Ca 0.09 -0.15 -0.09 0.00 0.00 0.00 0.00 54.91 54.76 2kk4 h ALA 63 Cb 0.73 -0.03 0.01 0.00 0.00 0.00 0.00 17.79 18.50 2kk4 h ALA 63 CO 0.06 0.21 -0.33 -0.09 0.00 0.00 0.00 179.25 179.09 2kk4 h ARG 64 N 0.00 0.28 -0.28 0.00 1.12 -0.42 0.17 114.38 115.25 2kk4 h ARG 64 Ca -0.00 -0.26 -0.16 0.00 -1.11 0.00 0.00 59.98 58.45 2kk4 h ARG 64 Cb 0.49 0.06 -0.01 0.00 -0.01 0.00 0.00 29.97 30.51 2kk4 h ARG 64 CO 0.02 0.94 -0.46 1.05 -3.11 0.00 0.00 179.97 178.41 2kk4 h GLU 65 N -0.29 0.74 0.00 0.20 4.11 -1.38 -0.20 114.58 117.75 2kk4 h GLU 65 Ca -0.03 -0.42 0.00 0.00 0.07 0.00 0.00 59.36 58.98 2kk4 h GLU 65 Cb 1.03 0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.31 2kk4 h GLU 65 CO 0.07 1.04 -0.18 1.37 0.07 0.00 0.00 179.01 181.37 2kk4 h LEU 66 N 0.59 0.00 -0.12 3.06 8.10 -1.58 -2.46 115.31 122.90 2kk4 h LEU 66 Ca 0.03 -0.04 -0.24 0.00 0.11 0.00 0.00 57.88 57.74 2kk4 h LEU 66 Cb 1.02 0.00 0.00 0.00 -0.44 0.00 0.00 40.66 41.25 2kk4 h LEU 66 CO 0.10 0.02 -1.00 1.23 -4.11 0.00 0.00 178.44 174.68 2kk4 h GLY 67 N 4.37 0.46 2.00 0.17 0.00 -0.66 -2.47 103.07 106.94 2kk4 h GLY 67 Ca 0.00 -0.85 -0.04 0.00 0.00 0.00 0.00 47.33 46.45 2kk4 h GLY 67 CO 0.00 0.75 -0.18 0.07 0.00 0.00 0.00 176.54 177.18 2kk4 h ARG 68 N 0.21 0.00 -0.39 4.80 0.11 -1.07 -2.71 114.38 115.34 2kk4 h ARG 68 Ca -0.09 0.00 -0.07 0.00 0.10 0.00 0.00 59.98 59.92 2kk4 h ARG 68 Cb 1.65 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 32.71 2kk4 h ARG 68 CO 0.17 0.18 -0.04 -0.22 0.10 0.00 0.00 179.97 180.16 2kk4 h LYS 69 N 0.00 0.64 0.15 0.08 3.64 -1.40 -1.65 116.57 118.02 2kk4 h LYS 69 Ca -0.00 -0.17 -0.01 0.00 -1.27 0.00 0.00 60.65 59.21 2kk4 h LYS 69 Cb 1.03 -0.08 0.00 0.00 -0.41 0.00 0.00 32.23 32.77 2kk4 h LYS 69 CO 0.02 0.68 -0.07 2.35 -2.27 0.00 0.00 179.45 180.16 2kk4 h TRP 70 N 0.60 -0.19 -1.01 1.91 7.01 -1.22 -0.73 115.95 122.32 2kk4 h TRP 70 Ca 0.12 -0.00 0.24 0.00 2.11 0.00 0.00 58.89 61.35 2kk4 h TRP 70 Cb 0.43 0.06 -0.11 0.00 -2.10 0.00 0.00 29.16 27.45 2kk4 h TRP 70 CO 0.02 -0.12 0.62 -0.07 -2.79 0.00 0.00 178.44 176.10 2kk4 h LEU 71 N -0.20 0.62 0.10 0.65 3.38 -1.20 -0.28 115.31 118.38 2kk4 h LEU 71 Ca -0.02 0.11 -0.00 0.00 0.09 0.00 0.00 57.88 58.05 2kk4 h LEU 71 Cb 0.16 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.91 2kk4 h LEU 71 CO 0.03 0.14 -0.05 -0.08 0.09 0.00 0.00 178.44 178.57 2kk4 h GLU 72 N 0.56 -0.13 0.00 1.13 4.57 -1.10 -2.86 114.58 116.75 2kk4 h GLU 72 Ca 0.61 0.01 -0.05 0.00 -1.18 0.00 0.00 59.36 58.75 2kk4 h GLU 72 Cb 1.23 0.03 -0.01 0.00 -0.16 0.00 0.00 28.75 29.84 2kk4 h GLU 72 CO -0.38 0.35 -0.23 1.05 -1.18 0.00 0.00 179.01 178.62 2kk4 h GLU 73 N -0.71 0.00 0.00 1.92 4.11 -0.52 -2.84 114.58 116.54 2kk4 h GLU 73 Ca -0.01 0.00 -0.10 0.00 0.07 0.00 0.00 59.36 59.32 2kk4 h GLU 73 Cb 0.54 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.78 2kk4 h GLU 73 CO 0.02 0.23 -1.08 1.57 0.07 0.00 0.00 179.01 179.82 2kk4 h LYS 74 N 0.00 0.00 -5.67 1.06 5.09 -1.21 -3.41 116.57 112.43 2kk4 h LYS 74 Ca -0.00 0.00 -0.55 0.00 0.09 0.00 0.00 60.65 60.19 2kk4 h LYS 74 Cb 1.00 0.00 -0.06 0.00 0.10 0.00 0.00 32.23 33.27 2kk4 h LYS 74 CO 0.03 0.21 1.79 0.45 -2.09 0.00 0.00 179.45 179.84 2kk4 n SER 75 N -2.88 4.19 -4.81 7.07 2.88 -1.07 -4.97 113.62 114.03 2kk4 n SER 75 Ca -0.04 -2.83 -0.35 0.00 -1.33 0.00 0.00 58.87 54.32 2kk4 n SER 75 Cb 0.72 -1.74 -0.07 0.00 -0.75 0.00 0.00 64.21 62.37 2kk4 n SER 75 CO 0.00 0.00 0.00 -0.54 -1.23 0.00 0.00 175.04 173.27 2kk4 s LYS 76 N 5.08 4.35 0.00 -1.46 -0.14 -1.26 -4.95 119.74 121.36 2kk4 s LYS 76 Ca 0.59 1.12 0.00 0.00 -1.36 0.00 0.00 55.97 56.33 2kk4 s LYS 76 Cb 0.02 -2.54 0.00 0.00 -1.68 0.00 0.00 37.83 33.63 2kk4 s LYS 76 CO 0.10 0.17 0.00 -0.35 -0.76 0.00 0.00 175.35 174.51 2kk4 n PRO 77 N 0.04 -0.45 0.06 -1.68 -0.04 -1.26 -4.95 135.00 126.72 2kk4 n PRO 77 Ca 0.03 0.00 0.04 0.00 -0.04 0.00 0.00 63.50 63.53 2kk4 n PRO 77 Cb 0.52 0.00 0.43 0.00 -0.04 0.00 0.00 33.50 34.41 2kk4 n PRO 77 CO 0.00 0.00 0.00 -0.24 -0.04 0.00 0.00 175.50 175.22 2kk4 h VAL 78 N -1.21 1.11 -0.50 0.52 3.04 -2.05 -3.38 116.25 113.78 2kk4 h VAL 78 Ca 0.00 -0.33 -0.19 0.00 -1.01 0.00 0.00 66.70 65.17 2kk4 h VAL 78 Cb 0.00 0.74 -0.03 0.00 -2.01 0.00 0.00 31.29 29.99 2kk4 h VAL 78 CO 0.00 0.13 0.51 0.28 -1.01 0.00 0.00 177.57 177.48 2kk4 s THR 79 N -5.24 3.29 -0.09 3.17 -1.32 -1.26 -4.86 115.64 109.32 2kk4 s THR 79 Ca -0.07 -0.32 -0.02 0.00 -1.21 0.00 0.00 61.69 60.06 2kk4 s THR 79 Cb 0.17 -3.82 0.04 0.00 -1.51 0.00 0.00 72.50 67.37 2kk4 s THR 79 CO 0.73 -0.59 0.04 -0.76 -2.21 0.00 0.00 174.62 171.83 2kk4 s LEU 80 N 12.41 0.47 0.52 9.08 1.43 -1.26 -4.96 118.68 136.37 2kk4 s LEU 80 Ca 0.77 -0.21 0.35 0.00 -1.03 0.00 0.00 54.13 54.02 2kk4 s LEU 80 Cb -0.07 -0.32 1.69 0.00 0.03 0.00 0.00 46.19 47.52 2kk4 s LEU 80 CO 0.06 -0.25 2.05 1.05 0.23 0.00 0.00 176.35 179.49 2kk4 h GLU 81 N 8.37 0.00 -0.13 1.70 4.11 -1.89 -1.84 114.58 124.90 2kk4 h GLU 81 Ca -0.16 0.00 -0.02 0.00 0.07 0.00 0.00 59.36 59.25 2kk4 h GLU 81 Cb 1.13 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.37 2kk4 h GLU 81 CO 0.24 0.00 -0.01 1.49 0.07 0.00 0.00 179.01 180.80 2kk4 h GLU 82 N 0.00 0.23 -0.26 1.06 4.57 -1.97 -3.29 114.58 114.92 2kk4 h GLU 82 Ca 0.00 -0.08 -0.07 0.00 -1.18 0.00 0.00 59.36 58.04 2kk4 h GLU 82 Cb 0.22 -0.02 -0.01 0.00 -0.16 0.00 0.00 28.75 28.79 2kk4 h GLU 82 CO 0.00 0.48 -0.10 1.25 -1.18 0.00 0.00 179.01 179.46 2kk4 h LEU 83 N -0.04 0.54 -7.23 1.64 7.12 -1.83 -3.34 115.31 112.17 2kk4 h LEU 83 Ca 0.04 -0.39 -0.70 0.00 0.13 0.00 0.00 57.88 56.96 2kk4 h LEU 83 Cb 0.38 -0.15 -0.08 0.00 -0.53 0.00 0.00 40.66 40.28 2kk4 h LEU 83 CO 0.01 0.81 2.43 1.17 -0.13 0.00 0.00 178.44 182.73 2kk4 n LYS 84 N -4.49 3.12 -4.04 1.25 4.81 -0.72 -4.91 118.16 113.18 2kk4 n LYS 84 Ca -0.04 -3.12 -0.12 0.00 -0.87 0.00 0.00 58.31 54.16 2kk4 n LYS 84 Cb 0.33 -3.38 -0.12 0.00 0.02 0.00 0.00 35.03 31.88 2kk4 n LYS 84 CO 0.00 0.00 0.00 -1.12 1.17 0.00 0.00 177.40 177.45 2kk4 s SER 85 N 3.70 0.58 -0.92 3.14 0.01 -1.25 -4.75 113.70 114.20 2kk4 s SER 85 Ca 0.51 -0.44 -0.24 0.00 1.31 0.00 0.00 55.95 57.09 2kk4 s SER 85 Cb 0.07 0.04 0.02 0.00 0.21 0.00 0.00 66.02 66.36 2kk4 s SER 85 CO 0.02 -0.18 1.57 -0.47 0.41 0.00 0.00 173.24 174.59 2kk4 s TYR 86 N -1.14 2.26 0.00 2.43 5.04 -1.26 -4.79 117.35 119.88 2kk4 s TYR 86 Ca -0.09 -0.24 0.00 0.00 -2.44 0.00 0.00 57.07 54.29 2kk4 s TYR 86 Cb -0.08 -4.49 0.00 0.00 0.35 0.00 0.00 41.96 37.74 2kk4 s TYR 86 CO -0.00 -1.94 0.00 0.41 -1.34 0.00 0.00 175.55 172.67 2kk4 n GLY 87 N 6.54 0.50 3.08 8.97 0.00 -1.26 -4.98 105.19 118.05 2kk4 n GLY 87 Ca 0.29 -1.12 0.00 0.00 0.00 0.00 0.00 46.02 45.19 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 8.69 0.00 -2.44 1.61 3.72 -1.26 -4.71 117.46 123.06 2kk4 n PHE 88 Ca 0.00 0.00 0.02 0.00 -0.05 0.00 0.00 57.45 57.42 2kk4 n PHE 88 Cb 0.00 -0.81 0.01 0.00 -0.94 0.00 0.00 39.48 37.74 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 -1.64 0.97 2.78 1.37 0.00 -1.26 -5.01 105.19 102.40 2kk4 n GLY 89 Ca 0.00 -0.73 -0.42 0.00 0.00 0.00 0.00 46.02 44.87 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 0.37 2.75 -3.77 1.61 0.00 -1.26 -4.79 120.64 115.54 2kk4 n GLU 90 Ca 0.01 -2.55 -0.06 0.00 0.00 0.00 0.00 57.16 54.55 2kk4 n GLU 90 Cb 1.07 -3.27 -0.02 0.00 0.00 0.00 0.00 31.44 29.23 2kk4 n GLU 90 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.13 175.30 2kk4 s GLU 91 N 3.37 1.48 -0.35 3.44 -1.05 -1.26 -5.14 118.70 119.19 2kk4 s GLU 91 Ca 0.48 -0.79 0.01 0.00 -0.15 0.00 0.00 54.97 54.51 2kk4 s GLU 91 Cb 0.14 0.52 0.14 0.00 -0.44 0.00 0.00 34.13 34.49 2kk4 s GLU 91 CO -0.07 -0.68 0.25 0.20 0.95 0.00 0.00 175.26 175.91 2kk4 s GLY 92 N -2.89 0.61 0.21 -3.83 0.00 -1.26 -4.96 107.32 95.19 2kk4 s GLY 92 Ca 0.10 -1.60 0.09 0.00 0.00 0.00 0.00 44.72 43.31 2kk4 s GLY 92 CO 0.03 2.26 1.45 -2.09 0.00 0.00 0.00 173.10 174.76 2kk4 h GLU 93 N 7.08 0.00 0.00 2.90 4.57 -2.01 -3.47 114.58 123.65 2kk4 h GLU 93 Ca 0.05 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.23 2kk4 h GLU 93 Cb 0.99 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.58 2kk4 h GLU 93 CO 0.25 0.78 0.00 0.41 -1.18 0.00 0.00 179.01 179.27 2kk4 n GLY 94 N 0.80 2.77 0.00 1.92 0.00 -1.26 -5.37 105.19 104.06 2kk4 n GLY 94 Ca -0.00 -0.33 0.00 0.00 0.00 0.00 0.00 46.02 45.68 2kk4 n GLY 94 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76