#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 2.72 2.99 2.61 0.00 -1.26 -5.11 105.19 107.14 2kk4 n GLY 2 Ca 0.00 -0.16 -0.32 0.00 0.00 0.00 0.00 46.02 45.54 2kk4 n GLY 2 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2kk4 s HIS 3 N -0.06 3.66 -0.73 1.61 3.76 -1.26 -5.03 115.29 117.25 2kk4 s HIS 3 Ca 0.00 -3.17 -0.22 0.00 -0.15 0.00 0.00 55.06 51.52 2kk4 s HIS 3 Cb 0.00 -2.95 0.08 0.00 1.11 0.00 0.00 32.58 30.82 2kk4 s HIS 3 CO 0.00 -0.65 1.01 -1.64 -0.85 0.00 0.00 174.74 172.61 2kk4 s MET 4 N -1.24 3.23 -1.14 1.40 -1.94 -1.26 -4.99 119.30 113.36 2kk4 s MET 4 Ca 0.25 -1.07 -0.18 0.00 -1.71 0.00 0.00 55.69 52.98 2kk4 s MET 4 Cb -0.08 -4.42 0.10 0.00 2.01 0.00 0.00 34.83 32.44 2kk4 s MET 4 CO -0.13 -1.81 1.49 -0.51 -0.01 0.00 0.00 175.02 174.05 2kk4 s ASP 5 N 3.71 6.77 -0.03 3.03 1.11 -1.26 -4.59 116.67 125.42 2kk4 s ASP 5 Ca 0.25 -2.26 0.18 0.00 0.18 0.00 0.00 52.55 50.91 2kk4 s ASP 5 Cb -0.14 -2.51 0.56 0.00 1.07 0.00 0.00 42.92 41.91 2kk4 s ASP 5 CO 0.05 -1.14 1.47 0.18 1.18 0.00 0.00 175.17 176.91 2kk4 n LEU 6 N 7.57 3.81 0.12 1.23 4.77 -1.26 -4.67 117.00 128.57 2kk4 n LEU 6 Ca 0.38 -2.12 -0.02 0.00 -0.03 0.00 0.00 56.01 54.22 2kk4 n LEU 6 Cb 0.47 -0.44 0.13 0.00 -2.33 0.00 0.00 43.42 41.26 2kk4 n LEU 6 CO 0.66 0.88 0.45 -0.29 -1.33 0.00 0.00 177.39 177.76 2kk4 h ILE 7 N 3.53 1.47 -2.81 -0.08 6.09 -1.90 -3.39 117.51 120.41 2kk4 h ILE 7 Ca 0.00 -2.26 -0.58 0.00 -1.37 0.00 0.00 64.86 60.65 2kk4 h ILE 7 Cb 1.02 2.22 -0.40 0.00 0.47 0.00 0.00 36.82 40.13 2kk4 h ILE 7 CO 0.05 0.65 -0.79 0.00 -3.07 0.00 0.00 178.15 174.98 2kk4 s MET 9 N 1.07 0.84 -0.44 0.00 -1.94 -1.24 -4.94 119.30 112.65 2kk4 s MET 9 Ca 0.16 -0.74 -0.29 0.00 -1.71 0.00 0.00 55.69 53.11 2kk4 s MET 9 Cb -0.22 0.35 0.02 0.00 2.01 0.00 0.00 34.83 37.00 2kk4 s MET 9 CO -0.08 -0.28 1.20 0.71 -0.01 0.00 0.00 175.02 176.57 2kk4 s TYR 10 N -3.27 2.75 -0.02 -0.03 2.02 -0.60 -0.91 117.35 117.29 2kk4 s TYR 10 Ca 0.00 0.76 -0.26 0.00 -0.37 0.00 0.00 57.07 57.20 2kk4 s TYR 10 Cb 0.02 -4.31 -0.04 0.00 -0.40 0.00 0.00 41.96 37.23 2kk4 s TYR 10 CO -0.08 -1.41 0.83 0.08 -1.57 0.00 0.00 175.55 173.40 2kk4 s VAL 11 N 4.59 4.92 -0.16 0.71 1.01 -0.39 -1.32 120.40 129.76 2kk4 s VAL 11 Ca 0.51 1.73 0.00 0.00 0.00 0.00 0.00 61.98 64.23 2kk4 s VAL 11 Cb -0.10 -4.17 0.00 0.00 0.00 0.00 0.00 36.38 32.12 2kk4 s VAL 11 CO 0.30 0.23 -0.16 -0.36 0.00 0.00 0.00 175.10 175.11 2kk4 s PHE 12 N 0.75 2.77 -0.94 5.22 0.40 0.03 -1.09 117.98 125.12 2kk4 s PHE 12 Ca 0.44 -1.13 -0.24 0.00 -0.60 0.00 0.00 56.93 55.40 2kk4 s PHE 12 Cb -0.20 -1.89 0.04 0.00 0.51 0.00 0.00 43.02 41.49 2kk4 s PHE 12 CO 0.23 -0.52 1.42 0.21 0.70 0.00 0.00 175.22 177.26 2kk4 s LYS 13 N 0.88 3.46 3.22 0.44 2.47 0.34 -1.24 119.74 129.30 2kk4 s LYS 13 Ca -0.04 -0.87 0.00 0.00 -1.56 0.00 0.00 55.97 53.50 2kk4 s LYS 13 Cb -0.15 -5.05 0.00 0.00 -1.46 0.00 0.00 37.83 31.17 2kk4 s LYS 13 CO -0.01 -2.22 0.00 0.41 0.16 0.00 0.00 175.35 173.68 2kk4 n GLY 14 N 6.50 1.29 0.01 5.54 0.00 -0.20 -2.42 105.19 115.90 2kk4 n GLY 14 Ca 0.25 0.27 0.02 0.00 0.00 0.00 0.00 46.02 46.56 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 0.74 -2.95 1.61 0.28 -1.26 -4.80 120.64 114.25 2kk4 n GLU 15 Ca 0.00 -0.05 -0.29 0.00 -0.16 0.00 0.00 57.16 56.66 2kk4 n GLU 15 Cb 0.00 -1.16 -0.03 0.00 1.43 0.00 0.00 31.44 31.69 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 -2.39 3.70 -0.30 3.44 -1.05 -1.02 -5.02 118.70 116.05 2kk4 s GLU 16 Ca -0.03 0.30 -0.29 0.00 -0.15 0.00 0.00 54.97 54.80 2kk4 s GLU 16 Cb 0.04 -2.46 -0.01 0.00 -0.44 0.00 0.00 34.13 31.26 2kk4 s GLU 16 CO 0.27 0.00 1.58 0.45 0.95 0.00 0.00 175.26 178.51 2kk4 s SER 17 N -3.33 6.27 -0.13 0.83 0.15 -1.26 -0.51 113.70 115.72 2kk4 s SER 17 Ca 0.49 1.31 -0.21 0.00 0.70 0.00 0.00 55.95 58.23 2kk4 s SER 17 Cb -0.10 -2.53 -0.19 0.00 -1.71 0.00 0.00 66.02 61.48 2kk4 s SER 17 CO 0.33 -1.40 0.54 0.15 1.20 0.00 0.00 173.24 174.06 2kk4 h PHE 18 N 11.13 0.00 0.00 3.44 3.57 -1.41 -3.44 116.94 130.23 2kk4 h PHE 18 Ca -0.31 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.19 2kk4 h PHE 18 Cb 1.14 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.88 2kk4 h PHE 18 CO 0.93 0.77 0.00 0.41 -2.23 0.00 0.00 178.31 178.20 2kk4 n GLY 19 N 1.64 -0.91 2.81 2.40 0.00 -0.55 -4.71 105.19 105.87 2kk4 n GLY 19 Ca -0.09 -0.05 -0.15 0.00 0.00 0.00 0.00 46.02 45.73 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 -0.56 0.08 -0.01 1.61 -1.05 -0.63 -1.27 118.70 116.87 2kk4 s GLU 20 Ca 0.00 0.11 -0.30 0.00 -0.15 0.00 0.00 54.97 54.62 2kk4 s GLU 20 Cb 0.00 -0.27 -0.06 0.00 -0.44 0.00 0.00 34.13 33.36 2kk4 s GLU 20 CO 0.00 -0.12 1.45 -1.54 0.95 0.00 0.00 175.26 176.01 2kk4 s SER 21 N 0.80 6.80 -0.13 0.83 1.04 -0.09 -0.09 113.70 122.86 2kk4 s SER 21 Ca -0.07 2.15 0.03 0.00 0.48 0.00 0.00 55.95 58.53 2kk4 s SER 21 Cb -0.10 -2.56 -0.10 0.00 0.10 0.00 0.00 66.02 63.36 2kk4 s SER 21 CO -0.02 -0.77 -0.08 0.00 0.98 0.00 0.00 173.24 173.35 2kk4 n ILE 22 N 4.82 0.77 -3.96 -1.02 0.00 -0.51 -3.73 119.36 115.73 2kk4 n ILE 22 Ca 0.14 -0.33 -0.09 0.00 0.00 0.00 0.00 62.75 62.46 2kk4 n ILE 22 Cb 0.43 -0.92 -0.06 0.00 0.00 0.00 0.00 39.64 39.10 2kk4 n ILE 22 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 2kk4 s ASP 23 N -5.07 -0.06 -0.02 9.51 2.15 -1.07 -4.82 116.67 117.29 2kk4 s ASP 23 Ca -0.15 -0.88 0.05 0.00 0.43 0.00 0.00 52.55 52.00 2kk4 s ASP 23 Cb 0.04 0.53 -0.01 0.00 -0.30 0.00 0.00 42.92 43.18 2kk4 s ASP 23 CO 0.34 -1.04 -0.16 0.54 -0.17 0.00 0.00 175.17 174.68 2kk4 s VAL 24 N -3.99 1.27 -0.29 1.11 0.11 -1.26 -0.51 120.40 116.84 2kk4 s VAL 24 Ca 0.20 -0.67 0.00 0.00 -2.93 0.00 0.00 61.98 58.58 2kk4 s VAL 24 Cb 0.01 -1.06 0.14 0.00 -1.53 0.00 0.00 36.38 33.94 2kk4 s VAL 24 CO 0.05 0.36 0.33 -0.47 -3.33 0.00 0.00 175.10 172.04 2kk4 s TYR 25 N -0.27 -0.63 0.00 1.54 5.04 0.24 -4.91 117.35 118.36 2kk4 s TYR 25 Ca 0.04 -0.01 0.00 0.00 -2.44 0.00 0.00 57.07 54.66 2kk4 s TYR 25 Cb -0.07 -0.36 0.00 0.00 0.35 0.00 0.00 41.96 41.87 2kk4 s TYR 25 CO -0.00 -0.93 0.00 0.41 -1.34 0.00 0.00 175.55 173.68 2kk4 n GLY 26 N 5.32 1.51 0.33 8.97 0.00 -1.26 -0.94 105.19 119.13 2kk4 n GLY 26 Ca -0.01 0.02 0.08 0.00 0.00 0.00 0.00 46.02 46.11 2kk4 n GLY 26 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2kk4 n ASP 27 N 10.52 1.56 -4.51 1.61 2.03 -1.26 -4.97 116.55 121.54 2kk4 n ASP 27 Ca 0.00 -1.28 -0.41 0.00 0.52 0.00 0.00 54.79 53.62 2kk4 n ASP 27 Cb 0.00 0.55 -0.10 0.00 -0.72 0.00 0.00 41.12 40.85 2kk4 n ASP 27 CO 0.00 0.00 0.00 -0.31 -1.92 0.00 0.00 177.20 174.97 2kk4 s TYR 28 N -2.08 3.23 -0.49 -0.67 2.02 -0.11 -0.26 117.35 118.99 2kk4 s TYR 28 Ca 0.13 -0.33 -0.28 0.00 -0.37 0.00 0.00 57.07 56.22 2kk4 s TYR 28 Cb 0.14 -2.51 0.00 0.00 -0.40 0.00 0.00 41.96 39.19 2kk4 s TYR 28 CO 0.47 -0.43 1.51 -1.17 -1.57 0.00 0.00 175.55 174.36 2kk4 s LEU 29 N 1.71 3.46 -0.42 -1.29 2.96 0.12 -0.59 118.68 124.63 2kk4 s LEU 29 Ca 0.06 0.59 -0.28 0.00 -0.22 0.00 0.00 54.13 54.28 2kk4 s LEU 29 Cb -0.18 -3.21 -0.02 0.00 0.50 0.00 0.00 46.19 43.28 2kk4 s LEU 29 CO 0.10 -1.70 1.84 -0.63 -1.32 0.00 0.00 176.35 174.64 2kk4 s ILE 30 N 6.30 3.43 -0.31 6.68 -1.09 0.33 -1.50 121.20 135.04 2kk4 s ILE 30 Ca 0.60 0.39 -0.12 0.00 -2.23 0.00 0.00 60.65 59.29 2kk4 s ILE 30 Cb -0.13 -3.71 -0.03 0.00 -1.58 0.00 0.00 42.46 37.00 2kk4 s ILE 30 CO 0.28 -0.54 0.21 -0.69 -1.23 0.00 0.00 174.94 172.97 2kk4 s VAL 31 N 7.75 5.25 -0.36 2.92 1.01 -0.82 -1.43 120.40 134.72 2kk4 s VAL 31 Ca 0.77 -0.04 -0.29 0.00 0.00 0.00 0.00 61.98 62.42 2kk4 s VAL 31 Cb -0.19 -3.60 -0.00 0.00 0.00 0.00 0.00 36.38 32.59 2kk4 s VAL 31 CO 0.29 0.12 1.51 -0.75 0.00 0.00 0.00 175.10 176.28 2kk4 s LYS 32 N 1.73 3.58 -0.76 2.72 2.36 0.87 -0.57 119.74 129.67 2kk4 s LYS 32 Ca 0.06 1.17 -0.03 0.00 -2.55 0.00 0.00 55.97 54.62 2kk4 s LYS 32 Cb -0.17 -4.05 0.19 0.00 -1.05 0.00 0.00 37.83 32.75 2kk4 s LYS 32 CO 0.10 -1.56 0.61 0.14 1.55 0.00 0.00 175.35 176.20 2kk4 s VAL 33 N 5.63 4.08 0.00 4.02 -7.23 -0.05 -1.60 120.40 125.26 2kk4 s VAL 33 Ca 0.66 -3.39 0.00 0.00 -1.81 0.00 0.00 61.98 57.44 2kk4 s VAL 33 Cb -0.17 -3.59 0.00 0.00 0.56 0.00 0.00 36.38 33.18 2kk4 s VAL 33 CO 0.32 -0.99 0.00 0.61 -0.31 0.00 0.00 175.10 174.73 2kk4 n GLY 34 N 2.94 1.04 0.00 2.32 0.00 -1.26 -1.69 105.19 108.54 2kk4 n GLY 34 Ca 0.15 0.39 0.07 0.00 0.00 0.00 0.00 46.02 46.63 2kk4 n GLY 34 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2kk4 n THR 35 N 0.00 0.00 -4.45 2.61 -2.24 -1.26 -5.04 114.28 103.90 2kk4 n THR 35 Ca 0.00 -0.14 -0.21 0.00 -2.27 0.00 0.00 64.05 61.43 2kk4 n THR 35 Cb 0.00 0.98 -0.05 0.00 -2.10 0.00 0.00 70.33 69.16 2kk4 n THR 35 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 2kk4 n GLU 36 N -1.38 0.95 -3.81 -0.78 1.02 -0.68 -5.15 120.64 110.80 2kk4 n GLU 36 Ca 0.03 -2.51 -0.29 0.00 -0.02 0.00 0.00 57.16 54.37 2kk4 n GLU 36 Cb 0.25 0.96 -0.16 0.00 -0.02 0.00 0.00 31.44 32.46 2kk4 n GLU 36 CO 0.00 0.00 0.00 -0.06 1.18 0.00 0.00 177.13 178.25 2kk4 s PHE 37 N -2.42 1.53 -0.40 -0.32 0.40 -1.26 -0.87 117.98 114.64 2kk4 s PHE 37 Ca 0.06 -1.18 -0.12 0.00 -0.60 0.00 0.00 56.93 55.09 2kk4 s PHE 37 Cb 0.00 -1.23 0.03 0.00 0.51 0.00 0.00 43.02 42.34 2kk4 s PHE 37 CO 0.04 -0.67 0.26 -0.51 0.70 0.00 0.00 175.22 175.04 2kk4 s LEU 38 N 1.69 4.95 -0.85 -0.37 2.01 0.27 -4.50 118.68 121.88 2kk4 s LEU 38 Ca -0.03 -1.04 -0.21 0.00 0.01 0.00 0.00 54.13 52.86 2kk4 s LEU 38 Cb -0.18 -2.08 0.09 0.00 0.01 0.00 0.00 46.19 44.04 2kk4 s LEU 38 CO -0.07 -0.44 1.13 0.00 1.01 0.00 0.00 176.35 177.98 2kk4 s ALA 39 N 1.59 3.15 0.01 4.21 0.00 -0.98 -1.94 121.76 127.79 2kk4 s ALA 39 Ca 0.03 -2.32 -0.27 0.00 0.00 0.00 0.00 51.96 49.41 2kk4 s ALA 39 Cb -0.20 -4.08 -0.04 0.00 0.00 0.00 0.00 23.12 18.80 2kk4 s ALA 39 CO 0.07 -3.04 0.83 0.14 0.00 0.00 0.00 175.76 173.77 2kk4 s VAL 40 N 3.66 4.84 0.84 0.00 -7.23 -0.56 -4.66 120.40 117.28 2kk4 s VAL 40 Ca 0.32 1.76 -0.10 0.00 -1.81 0.00 0.00 61.98 62.14 2kk4 s VAL 40 Cb -0.08 -4.18 0.10 0.00 0.56 0.00 0.00 36.38 32.78 2kk4 s VAL 40 CO -0.02 0.26 1.12 -2.16 -0.31 0.00 0.00 175.10 173.99 2kk4 s PRO 41 N 0.53 1.68 0.54 4.82 0.04 -1.26 0.14 135.00 141.49 2kk4 s PRO 41 Ca 0.43 1.36 0.32 0.00 0.04 0.00 0.00 61.00 63.15 2kk4 s PRO 41 Cb -0.20 -1.82 1.50 0.00 0.04 0.00 0.00 34.50 34.02 2kk4 s PRO 41 CO 0.24 -2.11 2.06 0.87 0.04 0.00 0.00 177.00 178.10 2kk4 h LYS 42 N -1.45 0.00 0.00 4.56 1.79 -1.01 -1.02 116.57 119.44 2kk4 h LYS 42 Ca -0.43 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.04 2kk4 h LYS 42 Cb 1.25 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.90 2kk4 h LYS 42 CO 0.47 0.08 0.00 1.57 -1.08 0.00 0.00 179.45 180.49 2kk4 h LYS 43 N 0.00 0.00 0.00 3.15 2.10 -1.92 -3.16 116.57 116.74 2kk4 h LYS 43 Ca -0.00 0.00 -0.11 0.00 -2.00 0.00 0.00 60.65 58.54 2kk4 h LYS 43 Cb 0.40 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 31.71 2kk4 h LYS 43 CO 0.01 0.00 -0.54 1.03 -2.00 0.00 0.00 179.45 177.95 2kk4 h SER 44 N 0.00 0.00 -2.75 7.07 0.87 -1.41 -3.44 113.55 113.89 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 0.76 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 62.70 2kk4 h SER 44 CO 0.00 0.54 1.05 -0.63 -0.53 0.00 0.00 176.83 177.26 2kk4 s ILE 45 N -3.68 3.82 -0.15 2.23 1.09 -1.20 -1.06 121.20 122.25 2kk4 s ILE 45 Ca -0.01 0.97 -0.16 0.00 -1.10 0.00 0.00 60.65 60.35 2kk4 s ILE 45 Cb 0.13 -3.69 -0.13 0.00 -1.06 0.00 0.00 42.46 37.70 2kk4 s ILE 45 CO 0.74 -0.16 0.20 0.11 -0.10 0.00 0.00 174.94 175.74 2kk4 h LYS 46 N 9.50 0.00 -4.74 2.79 1.79 -1.00 -3.47 116.57 121.43 2kk4 h LYS 46 Ca -0.34 0.00 -0.33 0.00 -2.18 0.00 0.00 60.65 57.80 2kk4 h LYS 46 Cb 1.15 0.00 -0.24 0.00 -1.58 0.00 0.00 32.23 31.56 2kk4 h LYS 46 CO 0.97 0.55 -0.75 -1.12 -1.08 0.00 0.00 179.45 178.02 2kk4 s SER 47 N -6.17 1.05 -0.15 0.86 0.01 -0.92 -5.03 113.70 103.35 2kk4 s SER 47 Ca -0.17 -0.44 -0.00 0.00 1.31 0.00 0.00 55.95 56.65 2kk4 s SER 47 Cb 0.02 -0.02 -0.01 0.00 0.21 0.00 0.00 66.02 66.22 2kk4 s SER 47 CO 0.40 -0.08 -0.13 0.54 0.41 0.00 0.00 173.24 174.38 2kk4 s VAL 48 N -0.99 2.90 0.43 3.43 0.11 -1.26 -1.06 120.40 123.97 2kk4 s VAL 48 Ca -0.04 -0.69 0.04 0.00 -2.93 0.00 0.00 61.98 58.36 2kk4 s VAL 48 Cb -0.08 -2.24 -0.05 0.00 -1.53 0.00 0.00 36.38 32.48 2kk4 s VAL 48 CO 0.01 0.51 0.02 -1.61 -3.33 0.00 0.00 175.10 170.70 2kk4 s GLU 49 N 0.73 1.99 -0.69 1.54 0.41 -0.46 -5.02 118.70 117.20 2kk4 s GLU 49 Ca -0.06 -2.18 -0.26 0.00 -0.41 0.00 0.00 54.97 52.06 2kk4 s GLU 49 Cb -0.15 -1.42 -0.03 0.00 -1.78 0.00 0.00 34.13 30.75 2kk4 s GLU 49 CO 0.01 -0.20 1.87 0.16 -0.49 0.00 0.00 175.26 176.62 2kk4 s ASP 50 N -3.72 5.26 0.00 -0.19 -4.77 -1.26 -2.60 116.67 109.39 2kk4 s ASP 50 Ca 0.25 0.06 0.00 0.00 -3.30 0.00 0.00 52.55 49.56 2kk4 s ASP 50 Cb 0.07 -2.54 0.00 0.00 -1.09 0.00 0.00 42.92 39.36 2kk4 s ASP 50 CO 0.13 -2.46 0.00 0.61 0.70 0.00 0.00 175.17 174.15 2kk4 n GLY 51 N 5.99 0.42 2.99 2.12 0.00 -1.26 -5.04 105.19 110.41 2kk4 n GLY 51 Ca 0.25 -0.87 -0.09 0.00 0.00 0.00 0.00 46.02 45.31 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 -1.58 0.33 -0.26 1.61 0.52 -1.07 -1.56 118.95 116.94 2kk4 s ARG 52 Ca 0.00 -0.57 -0.02 0.00 -0.52 0.00 0.00 55.73 54.62 2kk4 s ARG 52 Cb 0.00 0.12 0.08 0.00 0.52 0.00 0.00 34.95 35.67 2kk4 s ARG 52 CO 0.00 -0.06 0.08 0.42 0.02 0.00 0.00 175.30 175.76 2kk4 s ILE 53 N -1.42 0.52 -0.19 1.52 -1.09 -0.44 -1.35 121.20 118.77 2kk4 s ILE 53 Ca -0.15 -0.91 -0.27 0.00 -2.23 0.00 0.00 60.65 57.09 2kk4 s ILE 53 Cb -0.09 -1.25 -0.00 0.00 -1.58 0.00 0.00 42.46 39.53 2kk4 s ILE 53 CO -0.01 -0.49 0.94 -0.69 -1.23 0.00 0.00 174.94 173.46 2kk4 s VAL 54 N 1.82 4.79 0.17 2.92 1.01 -0.22 -0.79 120.40 130.09 2kk4 s VAL 54 Ca 0.05 1.84 0.08 0.00 0.00 0.00 0.00 61.98 63.95 2kk4 s VAL 54 Cb -0.17 -4.23 -0.04 0.00 0.00 0.00 0.00 36.38 31.94 2kk4 s VAL 54 CO -0.20 -0.06 -0.05 0.27 0.00 0.00 0.00 175.10 175.06 2kk4 s ILE 55 N 2.56 3.48 -0.07 2.22 -4.36 -0.38 -0.37 121.20 124.29 2kk4 s ILE 55 Ca 0.42 -1.49 -0.08 0.00 -0.26 0.00 0.00 60.65 59.24 2kk4 s ILE 55 Cb -0.16 -2.73 -0.03 0.00 1.25 0.00 0.00 42.46 40.79 2kk4 s ILE 55 CO 0.11 -0.08 -0.16 0.61 0.24 0.00 0.00 174.94 175.66 2kk4 n GLY 56 N 0.04 -0.40 3.38 6.27 0.00 -0.22 -1.04 105.19 113.21 2kk4 n GLY 56 Ca -0.10 -0.15 -0.11 0.00 0.00 0.00 0.00 46.02 45.65 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 -1.97 1.18 0.19 1.61 -1.05 -1.26 -4.72 118.70 112.68 2kk4 s GLU 57 Ca -0.13 -0.56 -0.23 0.00 -0.15 0.00 0.00 54.97 53.90 2kk4 s GLU 57 Cb 0.02 0.54 0.06 0.00 -0.44 0.00 0.00 34.13 34.31 2kk4 s GLU 57 CO 0.19 -0.49 0.96 -0.59 0.95 0.00 0.00 175.26 176.28 2kk4 s PHE 58 N -3.71 -0.06 -0.75 4.83 -0.71 -1.26 -4.51 117.98 111.81 2kk4 s PHE 58 Ca 0.02 -0.31 -0.27 0.00 -1.04 0.00 0.00 56.93 55.32 2kk4 s PHE 58 Cb 0.00 0.68 0.03 0.00 -1.21 0.00 0.00 43.02 42.52 2kk4 s PHE 58 CO -0.12 -0.93 1.30 -0.51 -1.34 0.00 0.00 175.22 173.62 2kk4 s ASP 59 N -3.08 6.15 -0.00 1.98 1.01 -1.26 -4.92 116.67 116.56 2kk4 s ASP 59 Ca 0.15 -0.47 -0.24 0.00 0.71 0.00 0.00 52.55 52.71 2kk4 s ASP 59 Cb -0.02 -2.56 -0.14 0.00 1.01 0.00 0.00 42.92 41.20 2kk4 s ASP 59 CO 0.04 -1.84 1.05 -0.33 0.21 0.00 0.00 175.17 174.30 2kk4 h GLU 60 N 10.13 -0.60 -0.02 8.23 5.08 -1.98 0.32 114.58 135.73 2kk4 h GLU 60 Ca -0.26 0.04 -0.08 0.00 -1.00 0.00 0.00 59.36 58.05 2kk4 h GLU 60 Cb 1.05 0.14 -0.01 0.00 0.50 0.00 0.00 28.75 30.43 2kk4 h GLU 60 CO 1.28 -0.30 -0.39 1.49 -1.00 0.00 0.00 179.01 180.09 2kk4 h GLU 61 N -1.02 0.03 -0.35 2.33 4.81 -1.99 -0.88 114.58 117.52 2kk4 h GLU 61 Ca -0.06 -0.01 -0.17 0.00 -0.13 0.00 0.00 59.36 58.99 2kk4 h GLU 61 Cb 0.58 -0.00 -0.00 0.00 0.63 0.00 0.00 28.75 29.95 2kk4 h GLU 61 CO 0.10 0.42 -0.44 0.93 -0.73 0.00 0.00 179.01 179.29 2kk4 h GLU 62 N 0.03 0.89 0.00 1.92 5.08 -1.98 -2.34 114.58 118.19 2kk4 h GLU 62 Ca 0.00 -0.50 -0.05 0.00 -1.00 0.00 0.00 59.36 57.81 2kk4 h GLU 62 Cb 0.70 0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.98 2kk4 h GLU 62 CO 0.05 1.15 -0.23 0.00 -1.00 0.00 0.00 179.01 178.98 2kk4 h ALA 63 N 0.77 1.18 -0.04 3.43 0.00 -0.20 -1.27 119.26 123.14 2kk4 h ALA 63 Ca 0.05 -0.20 -0.10 0.00 0.00 0.00 0.00 54.91 54.65 2kk4 h ALA 63 Cb 1.03 -0.04 0.01 0.00 0.00 0.00 0.00 17.79 18.79 2kk4 h ALA 63 CO 0.10 0.28 -0.38 -0.09 0.00 0.00 0.00 179.25 179.17 2kk4 h ARG 64 N 0.00 0.32 -0.13 0.00 1.12 -1.10 -0.63 114.38 113.97 2kk4 h ARG 64 Ca -0.00 -0.30 -0.18 0.00 -1.11 0.00 0.00 59.98 58.39 2kk4 h ARG 64 Cb 0.58 0.07 -0.00 0.00 -0.01 0.00 0.00 29.97 30.61 2kk4 h ARG 64 CO 0.03 0.96 -0.68 1.05 -3.11 0.00 0.00 179.97 178.22 2kk4 h GLU 65 N -0.22 0.54 0.00 0.20 4.11 -1.19 -1.02 114.58 117.00 2kk4 h GLU 65 Ca -0.04 -0.40 0.00 0.00 0.07 0.00 0.00 59.36 58.99 2kk4 h GLU 65 Cb 1.07 0.07 0.00 0.00 0.50 0.00 0.00 28.75 30.39 2kk4 h GLU 65 CO 0.08 1.03 -0.23 1.47 0.07 0.00 0.00 179.01 181.42 2kk4 n LEU 66 N -3.90 0.62 -0.05 3.06 -0.00 -0.50 -1.88 117.00 114.35 2kk4 n LEU 66 Ca -0.05 0.41 -0.13 0.00 -0.00 0.00 0.00 56.01 56.24 2kk4 n LEU 66 Cb 0.68 -0.30 -0.07 0.00 -0.00 0.00 0.00 43.42 43.73 2kk4 n LEU 66 CO 0.49 -0.09 0.59 1.23 -0.00 0.00 0.00 177.39 179.61 2kk4 h GLY 67 N 4.64 0.38 2.00 1.47 0.00 -0.78 -2.45 103.07 108.33 2kk4 h GLY 67 Ca 0.00 -0.40 -0.05 0.00 0.00 0.00 0.00 47.33 46.88 2kk4 h GLY 67 CO 0.00 0.36 -0.23 0.07 0.00 0.00 0.00 176.54 176.74 2kk4 h ARG 68 N -0.03 0.00 -0.80 4.80 0.11 -1.21 -2.21 114.38 115.04 2kk4 h ARG 68 Ca 0.02 0.00 -0.03 0.00 0.10 0.00 0.00 59.98 60.07 2kk4 h ARG 68 Cb 0.69 0.00 -0.04 0.00 1.11 0.00 0.00 29.97 31.74 2kk4 h ARG 68 CO 0.04 0.23 0.38 -0.22 0.10 0.00 0.00 179.97 180.50 2kk4 h LYS 69 N 0.00 1.14 -0.79 0.08 3.64 -1.36 -1.90 116.57 117.38 2kk4 h LYS 69 Ca -0.00 -0.16 -0.01 0.00 -1.27 0.00 0.00 60.65 59.21 2kk4 h LYS 69 Cb 0.78 -0.21 -0.04 0.00 -0.41 0.00 0.00 32.23 32.36 2kk4 h LYS 69 CO 0.03 0.88 0.47 2.35 -2.27 0.00 0.00 179.45 180.91 2kk4 h TRP 70 N 1.13 1.04 -0.93 1.91 7.01 -0.90 -1.78 115.95 123.44 2kk4 h TRP 70 Ca 0.27 -0.00 -0.00 0.00 2.11 0.00 0.00 58.89 61.27 2kk4 h TRP 70 Cb 0.12 -0.34 -0.05 0.00 -2.10 0.00 0.00 29.16 26.79 2kk4 h TRP 70 CO 0.01 0.70 0.56 -0.07 -2.79 0.00 0.00 178.44 176.86 2kk4 h LEU 71 N 1.09 1.12 -0.15 0.65 4.07 -1.12 -1.25 115.31 119.72 2kk4 h LEU 71 Ca 0.28 -0.06 -0.18 0.00 0.08 0.00 0.00 57.88 58.00 2kk4 h LEU 71 Cb -0.03 -0.28 -0.03 0.00 1.08 0.00 0.00 40.66 41.40 2kk4 h LEU 71 CO -0.05 0.85 -0.85 1.05 -1.08 0.00 0.00 178.44 178.36 2kk4 h GLU 72 N 1.28 0.00 0.01 1.13 4.11 -1.13 -2.76 114.58 117.23 2kk4 h GLU 72 Ca 0.33 0.00 -0.20 0.00 0.07 0.00 0.00 59.36 59.57 2kk4 h GLU 72 Cb -0.06 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.17 2kk4 h GLU 72 CO -0.06 0.85 -0.93 0.93 0.07 0.00 0.00 179.01 179.86 2kk4 h GLU 73 N 0.00 0.07 0.00 1.06 5.08 -1.11 -2.37 114.58 117.32 2kk4 h GLU 73 Ca -0.01 -0.09 0.00 0.00 -1.00 0.00 0.00 59.36 58.26 2kk4 h GLU 73 Cb 1.58 0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.86 2kk4 h GLU 73 CO 0.11 0.94 0.00 0.36 -1.00 0.00 0.00 179.01 179.43 2kk4 n LYS 74 N -3.52 0.21 -1.93 2.33 -0.00 -0.49 -4.94 118.16 109.81 2kk4 n LYS 74 Ca -0.02 0.12 -0.02 0.00 -0.00 0.00 0.00 58.31 58.39 2kk4 n LYS 74 Cb 0.86 -1.50 0.00 0.00 -0.00 0.00 0.00 35.03 34.39 2kk4 n LYS 74 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 2kk4 n SER 75 N -1.34 -3.96 -4.88 -5.58 2.88 -0.89 -5.08 113.62 94.77 2kk4 n SER 75 Ca 0.08 0.24 -0.30 0.00 -1.33 0.00 0.00 58.87 57.56 2kk4 n SER 75 Cb 0.17 -2.44 -0.01 0.00 -0.75 0.00 0.00 64.21 61.18 2kk4 n SER 75 CO 0.00 0.00 0.00 -1.59 -1.23 0.00 0.00 175.04 172.22 2kk4 s LYS 76 N -1.32 3.66 0.50 -1.46 -2.85 -1.04 -5.02 119.74 112.21 2kk4 s LYS 76 Ca 0.06 0.57 -0.23 0.00 -1.00 0.00 0.00 55.97 55.37 2kk4 s LYS 76 Cb -0.02 -2.23 -0.06 0.00 -2.06 0.00 0.00 37.83 33.46 2kk4 s LYS 76 CO 0.25 -0.33 1.27 -1.25 0.10 0.00 0.00 175.35 175.39 2kk4 s PRO 77 N -4.68 3.47 0.53 1.78 0.04 -1.26 -4.94 135.00 129.94 2kk4 s PRO 77 Ca 0.53 2.03 0.32 0.00 0.04 0.00 0.00 61.00 63.92 2kk4 s PRO 77 Cb -0.11 -2.36 1.22 0.00 0.04 0.00 0.00 34.50 33.29 2kk4 s PRO 77 CO 0.45 -0.86 1.93 -0.39 0.04 0.00 0.00 177.00 178.16 2kk4 h VAL 78 N 1.72 0.00 -2.34 -0.36 -1.51 -1.98 -3.47 116.25 108.31 2kk4 h VAL 78 Ca -0.50 -0.58 -0.22 0.00 -1.23 0.00 0.00 66.70 64.17 2kk4 h VAL 78 Cb 1.27 1.58 -0.06 0.00 -2.13 0.00 0.00 31.29 31.95 2kk4 h VAL 78 CO 0.59 0.00 -0.22 1.07 -1.23 0.00 0.00 177.57 177.77 2kk4 n THR 79 N -3.09 -0.17 -3.60 7.19 5.66 -1.26 -4.86 114.28 114.14 2kk4 n THR 79 Ca 0.01 0.00 -0.03 0.00 -3.05 0.00 0.00 64.05 60.98 2kk4 n THR 79 Cb 0.34 -1.19 -0.05 0.00 -1.55 0.00 0.00 70.33 67.87 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 -4.14 -0.88 0.34 1.09 0.20 -1.26 -5.06 118.68 108.97 2kk4 s LEU 80 Ca 0.00 1.30 0.15 0.00 0.69 0.00 0.00 54.13 56.27 2kk4 s LEU 80 Cb 0.00 2.13 0.59 0.00 -0.43 0.00 0.00 46.19 48.48 2kk4 s LEU 80 CO 0.00 -0.19 1.71 -0.08 -0.29 0.00 0.00 176.35 177.50 2kk4 h GLU 81 N 7.28 0.00 0.00 1.98 4.81 -2.01 -2.23 114.58 124.40 2kk4 h GLU 81 Ca -0.23 0.00 -0.11 0.00 -0.13 0.00 0.00 59.36 58.89 2kk4 h GLU 81 Cb 1.16 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 30.52 2kk4 h GLU 81 CO 0.13 0.45 -0.53 1.49 -0.73 0.00 0.00 179.01 179.83 2kk4 h GLU 82 N 0.00 0.00 0.00 1.92 4.81 -1.97 -2.87 114.58 116.47 2kk4 h GLU 82 Ca -0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 2kk4 h GLU 82 Cb 0.93 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.31 2kk4 h GLU 82 CO 0.06 0.53 0.00 -0.11 -0.73 0.00 0.00 179.01 178.76 2kk4 n LEU 83 N -3.68 0.00 -0.21 1.64 0.00 -0.86 -3.57 117.00 110.32 2kk4 n LEU 83 Ca -0.01 0.29 -0.06 0.00 0.00 0.00 0.00 56.01 56.23 2kk4 n LEU 83 Cb 0.58 -0.29 0.03 0.00 0.00 0.00 0.00 43.42 43.74 2kk4 n LEU 83 CO 0.40 -0.02 1.10 0.50 0.00 0.00 0.00 177.39 179.37 2kk4 h LYS 84 N 0.00 0.80 -0.58 1.96 3.64 -1.33 -2.49 116.57 118.56 2kk4 h LYS 84 Ca 0.00 -0.06 0.00 0.00 -1.27 0.00 0.00 60.65 59.32 2kk4 h LYS 84 Cb 0.27 -0.17 0.00 0.00 -0.41 0.00 0.00 32.23 31.92 2kk4 h LYS 84 CO 0.00 0.56 0.00 -1.13 -2.27 0.00 0.00 179.45 176.61 2kk4 n SER 85 N -4.64 3.06 -4.24 4.20 3.41 -1.23 -4.91 113.62 109.26 2kk4 n SER 85 Ca 0.04 -2.25 -0.20 0.00 -0.26 0.00 0.00 58.87 56.20 2kk4 n SER 85 Cb 0.04 -0.44 -0.12 0.00 -0.26 0.00 0.00 64.21 63.43 2kk4 n SER 85 CO 0.00 0.00 0.00 -0.47 -0.16 0.00 0.00 175.04 174.41 2kk4 s TYR 86 N -1.70 1.51 0.00 7.33 5.04 -0.94 -5.09 117.35 123.50 2kk4 s TYR 86 Ca 0.31 -0.47 0.00 0.00 -2.44 0.00 0.00 57.07 54.48 2kk4 s TYR 86 Cb 0.20 -0.82 0.00 0.00 0.35 0.00 0.00 41.96 41.69 2kk4 s TYR 86 CO 0.16 0.15 0.00 0.41 -1.34 0.00 0.00 175.55 174.93 2kk4 n GLY 87 N 0.94 -0.86 3.42 8.97 0.00 -1.26 -4.91 105.19 111.49 2kk4 n GLY 87 Ca -0.19 0.67 -0.21 0.00 0.00 0.00 0.00 46.02 46.29 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 0.00 1.91 -5.00 1.61 0.08 -1.26 -5.12 117.98 110.19 2kk4 s PHE 88 Ca 0.00 -0.77 0.00 0.00 0.12 0.00 0.00 56.93 56.28 2kk4 s PHE 88 Cb 0.00 -1.13 0.00 0.00 -0.57 0.00 0.00 43.02 41.32 2kk4 s PHE 88 CO 0.00 0.19 0.00 0.41 -0.10 0.00 0.00 175.22 175.72 2kk4 n GLY 89 N -0.58 0.57 3.77 4.36 0.00 -1.26 -5.09 105.19 106.96 2kk4 n GLY 89 Ca -0.05 -1.65 -0.38 0.00 0.00 0.00 0.00 46.02 43.94 2kk4 n GLY 89 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2kk4 s GLU 90 N -2.00 4.16 -0.53 1.61 2.02 -1.26 -5.05 118.70 117.65 2kk4 s GLU 90 Ca 0.00 0.42 -0.25 0.00 0.02 0.00 0.00 54.97 55.16 2kk4 s GLU 90 Cb 0.00 -3.34 0.04 0.00 0.10 0.00 0.00 34.13 30.93 2kk4 s GLU 90 CO 0.00 0.40 0.99 -2.00 0.02 0.00 0.00 175.26 174.67 2kk4 s GLU 91 N -0.16 3.43 1.99 1.61 2.56 -1.26 -4.97 118.70 121.90 2kk4 s GLU 91 Ca 0.24 -0.03 0.00 0.00 0.00 0.00 0.00 54.97 55.18 2kk4 s GLU 91 Cb -0.16 -4.01 0.00 0.00 2.00 0.00 0.00 34.13 31.97 2kk4 s GLU 91 CO 0.11 -1.44 0.00 0.41 -0.56 0.00 0.00 175.26 173.78 2kk4 n GLY 92 N 5.05 -0.85 0.24 -1.50 0.00 -1.26 -4.48 105.19 102.39 2kk4 n GLY 92 Ca 0.04 -1.07 0.06 0.00 0.00 0.00 0.00 46.02 45.05 2kk4 n GLY 92 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 2kk4 n GLU 93 N -1.07 2.11 -1.13 1.61 -0.00 -1.26 -5.02 120.64 115.88 2kk4 n GLU 93 Ca 0.00 -0.59 -0.04 0.00 -0.00 0.00 0.00 57.16 56.53 2kk4 n GLU 93 Cb 0.00 -1.13 -0.02 0.00 -0.00 0.00 0.00 31.44 30.29 2kk4 n GLU 93 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 2kk4 n GLY 94 N 1.01 0.72 3.84 -1.84 0.00 -1.26 -5.13 105.19 102.53 2kk4 n GLY 94 Ca 0.05 -0.65 0.00 0.00 0.00 0.00 0.00 46.02 45.42 2kk4 n GLY 94 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06