#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 -0.48 -0.36 1.69 0.00 -1.26 -5.13 107.32 101.78 2kk4 s GLY 2 Ca 0.00 1.43 0.00 0.00 0.00 0.00 0.00 44.72 46.15 2kk4 s GLY 2 CO 0.00 0.85 0.16 -2.38 0.00 0.00 0.00 173.10 171.73 2kk4 s HIS 3 N -1.57 1.64 -0.83 1.90 -3.43 -1.26 -5.07 115.29 106.68 2kk4 s HIS 3 Ca -0.06 -1.92 -0.25 0.00 -0.80 0.00 0.00 55.06 52.03 2kk4 s HIS 3 Cb -0.00 -1.66 0.01 0.00 -1.43 0.00 0.00 32.58 29.50 2kk4 s HIS 3 CO 0.04 -0.84 1.55 1.41 -2.00 0.00 0.00 174.74 174.90 2kk4 s MET 4 N 1.17 3.10 0.00 -0.38 1.75 -1.26 -4.87 119.30 118.80 2kk4 s MET 4 Ca 0.13 -0.35 0.11 0.00 -1.25 0.00 0.00 55.69 54.33 2kk4 s MET 4 Cb -0.20 -4.72 0.50 0.00 2.84 0.00 0.00 34.83 33.25 2kk4 s MET 4 CO -0.14 -2.48 1.35 -0.25 -0.65 0.00 0.00 175.02 172.84 2kk4 n ASP 5 N 10.62 0.00 0.30 1.11 8.00 -1.26 -1.71 116.55 133.61 2kk4 n ASP 5 Ca 0.21 0.43 0.20 0.00 0.71 0.00 0.00 54.79 56.34 2kk4 n ASP 5 Cb 0.50 -0.46 0.94 0.00 -0.02 0.00 0.00 41.12 42.08 2kk4 n ASP 5 CO 0.00 0.00 0.00 -0.07 -0.39 0.00 0.00 177.20 176.74 2kk4 h LEU 6 N 0.00 0.00 -1.56 0.64 4.07 -1.98 -2.48 115.31 114.01 2kk4 h LEU 6 Ca 0.00 0.00 0.21 0.00 0.08 0.00 0.00 57.88 58.17 2kk4 h LEU 6 Cb 0.18 0.00 -0.06 0.00 1.08 0.00 0.00 40.66 41.86 2kk4 h LEU 6 CO 0.00 0.00 0.59 -0.29 -1.08 0.00 0.00 178.44 177.66 2kk4 h ILE 7 N 0.00 0.67 -2.59 1.22 6.09 -1.75 -3.31 117.51 117.84 2kk4 h ILE 7 Ca 0.00 -0.13 -0.61 0.00 -1.37 0.00 0.00 64.86 62.75 2kk4 h ILE 7 Cb 0.22 0.27 -0.13 0.00 0.47 0.00 0.00 36.82 37.65 2kk4 h ILE 7 CO 0.00 0.07 0.65 0.00 -3.07 0.00 0.00 178.15 175.80 2kk4 s MET 9 N 4.39 2.10 -0.41 0.00 -1.94 -1.25 -4.35 119.30 117.85 2kk4 s MET 9 Ca 0.25 1.83 -0.29 0.00 -1.71 0.00 0.00 55.69 55.77 2kk4 s MET 9 Cb -0.15 -1.82 0.01 0.00 2.01 0.00 0.00 34.83 34.88 2kk4 s MET 9 CO 0.11 -1.88 1.40 0.71 -0.01 0.00 0.00 175.02 175.35 2kk4 s TYR 10 N -1.88 2.42 -0.05 -0.03 1.51 -0.87 -1.98 117.35 116.47 2kk4 s TYR 10 Ca 0.76 0.69 -0.30 0.00 -1.01 0.00 0.00 57.07 57.21 2kk4 s TYR 10 Cb -0.31 -4.28 -0.02 0.00 -0.11 0.00 0.00 41.96 37.23 2kk4 s TYR 10 CO 0.45 -1.95 1.02 0.08 -1.11 0.00 0.00 175.55 174.04 2kk4 s VAL 11 N 5.34 4.73 -0.15 0.71 1.01 0.17 -1.61 120.40 130.60 2kk4 s VAL 11 Ca 0.61 1.98 -0.03 0.00 0.00 0.00 0.00 61.98 64.54 2kk4 s VAL 11 Cb -0.14 -4.27 -0.02 0.00 0.00 0.00 0.00 36.38 31.95 2kk4 s VAL 11 CO 0.32 0.07 -0.06 -0.36 0.00 0.00 0.00 175.10 175.07 2kk4 s PHE 12 N 1.57 2.96 -1.14 5.22 0.40 0.06 -1.16 117.98 125.90 2kk4 s PHE 12 Ca 0.51 -0.41 -0.21 0.00 -0.60 0.00 0.00 56.93 56.22 2kk4 s PHE 12 Cb -0.21 -1.93 0.04 0.00 0.51 0.00 0.00 43.02 41.43 2kk4 s PHE 12 CO 0.23 -0.10 1.66 0.21 0.70 0.00 0.00 175.22 177.92 2kk4 s LYS 13 N 0.38 3.54 3.33 0.44 2.47 0.12 -1.54 119.74 128.48 2kk4 s LYS 13 Ca -0.06 -1.40 0.00 0.00 -1.56 0.00 0.00 55.97 52.95 2kk4 s LYS 13 Cb -0.15 -5.39 0.00 0.00 -1.46 0.00 0.00 37.83 30.83 2kk4 s LYS 13 CO 0.04 -2.52 0.00 0.41 0.16 0.00 0.00 175.35 173.44 2kk4 n GLY 14 N 6.18 0.94 0.13 5.54 0.00 -0.48 -2.28 105.19 115.22 2kk4 n GLY 14 Ca 0.41 0.40 -0.20 0.00 0.00 0.00 0.00 46.02 46.63 2kk4 n GLY 14 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2kk4 n GLU 15 N 0.00 0.70 -2.90 1.61 -0.58 -1.26 -4.83 120.64 113.38 2kk4 n GLU 15 Ca 0.00 0.22 -0.32 0.00 -0.42 0.00 0.00 57.16 56.64 2kk4 n GLU 15 Cb 0.00 -1.62 -0.05 0.00 -0.57 0.00 0.00 31.44 29.20 2kk4 n GLU 15 CO 0.00 0.00 0.00 -1.83 -0.48 0.00 0.00 177.13 174.82 2kk4 s GLU 16 N -2.53 4.00 -0.20 3.49 -1.05 -0.97 -5.01 118.70 116.43 2kk4 s GLU 16 Ca -0.29 0.78 -0.29 0.00 -0.15 0.00 0.00 54.97 55.02 2kk4 s GLU 16 Cb 0.08 -2.32 -0.01 0.00 -0.44 0.00 0.00 34.13 31.44 2kk4 s GLU 16 CO 0.68 0.01 1.25 0.45 0.95 0.00 0.00 175.26 178.60 2kk4 s SER 17 N -2.55 6.90 -0.18 0.83 0.15 -1.26 0.14 113.70 117.73 2kk4 s SER 17 Ca 0.56 1.58 -0.22 0.00 0.70 0.00 0.00 55.95 58.57 2kk4 s SER 17 Cb -0.10 -2.54 -0.22 0.00 -1.71 0.00 0.00 66.02 61.46 2kk4 s SER 17 CO 0.21 -0.81 0.37 0.15 1.20 0.00 0.00 173.24 174.35 2kk4 h PHE 18 N 8.35 0.07 0.00 3.44 3.57 -1.44 -3.44 116.94 127.49 2kk4 h PHE 18 Ca -0.26 -0.05 0.00 0.00 3.53 0.00 0.00 57.97 61.19 2kk4 h PHE 18 Cb 1.10 -0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.84 2kk4 h PHE 18 CO 0.81 1.42 0.00 0.41 -2.23 0.00 0.00 178.31 178.72 2kk4 n GLY 19 N 1.52 -0.70 3.20 2.40 0.00 -0.39 -4.76 105.19 106.46 2kk4 n GLY 19 Ca -0.27 -0.44 -0.22 0.00 0.00 0.00 0.00 46.02 45.09 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 -0.65 1.12 0.83 1.61 8.01 -0.86 -0.66 118.70 128.10 2kk4 s GLU 20 Ca 0.00 -0.89 -0.11 0.00 0.01 0.00 0.00 54.97 53.97 2kk4 s GLU 20 Cb 0.00 -1.20 0.09 0.00 -4.31 0.00 0.00 34.13 28.71 2kk4 s GLU 20 CO 0.00 0.30 1.09 -1.54 0.01 0.00 0.00 175.26 175.12 2kk4 s SER 21 N -1.30 4.07 0.00 -0.19 1.04 -0.84 -0.15 113.70 116.34 2kk4 s SER 21 Ca 0.04 1.61 0.00 0.00 0.48 0.00 0.00 55.95 58.08 2kk4 s SER 21 Cb -0.09 -2.31 0.00 0.00 0.10 0.00 0.00 66.02 63.72 2kk4 s SER 21 CO 0.02 -2.28 0.00 0.00 0.98 0.00 0.00 173.24 171.96 2kk4 n ILE 22 N -3.66 0.00 -3.97 -1.02 0.00 -0.15 -4.69 119.36 105.86 2kk4 n ILE 22 Ca 0.08 0.00 -0.09 0.00 0.00 0.00 0.00 62.75 62.73 2kk4 n ILE 22 Cb 0.54 -0.02 -0.04 0.00 0.00 0.00 0.00 39.64 40.13 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 -2.94 0.02 -0.17 9.51 2.15 -1.14 -4.95 116.67 119.14 2kk4 s ASP 23 Ca 0.00 -0.98 -0.11 0.00 0.43 0.00 0.00 52.55 51.89 2kk4 s ASP 23 Cb 0.00 0.64 0.05 0.00 -0.30 0.00 0.00 42.92 43.31 2kk4 s ASP 23 CO 0.00 -1.24 0.42 0.54 -0.17 0.00 0.00 175.17 174.72 2kk4 s VAL 24 N -3.72 -0.02 -0.02 1.11 0.11 -1.26 -0.18 120.40 116.43 2kk4 s VAL 24 Ca 0.21 0.06 0.01 0.00 -2.93 0.00 0.00 61.98 59.33 2kk4 s VAL 24 Cb -0.02 -0.61 0.01 0.00 -1.53 0.00 0.00 36.38 34.23 2kk4 s VAL 24 CO 0.10 0.02 -0.04 -0.72 -3.33 0.00 0.00 175.10 171.14 2kk4 s TYR 25 N 0.96 0.52 0.00 1.54 -0.85 -0.75 -4.29 117.35 114.48 2kk4 s TYR 25 Ca -0.06 -0.10 0.00 0.00 -0.52 0.00 0.00 57.07 56.39 2kk4 s TYR 25 Cb -0.06 -0.43 0.00 0.00 0.38 0.00 0.00 41.96 41.85 2kk4 s TYR 25 CO -0.08 -0.08 0.00 0.41 -1.52 0.00 0.00 175.55 174.28 2kk4 n GLY 26 N 3.47 1.04 0.31 5.49 0.00 -1.26 -1.61 105.19 112.63 2kk4 n GLY 26 Ca -0.19 0.46 0.04 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 10.85 2.57 -3.99 1.61 8.00 -1.26 -4.97 116.55 129.36 2kk4 n ASP 27 Ca 0.00 -2.30 -0.31 0.00 0.71 0.00 0.00 54.79 52.89 2kk4 n ASP 27 Cb 0.00 -0.21 -0.15 0.00 -0.02 0.00 0.00 41.12 40.74 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 -1.53 2.81 -0.56 1.24 2.02 -0.63 -1.37 117.35 119.33 2kk4 s TYR 28 Ca 0.17 -2.05 -0.28 0.00 -0.37 0.00 0.00 57.07 54.54 2kk4 s TYR 28 Cb 0.12 -1.79 0.03 0.00 -0.40 0.00 0.00 41.96 39.92 2kk4 s TYR 28 CO 0.06 -0.83 1.17 -1.17 -1.57 0.00 0.00 175.55 173.21 2kk4 s LEU 29 N 1.25 3.52 -0.40 -1.29 2.96 0.23 -1.81 118.68 123.15 2kk4 s LEU 29 Ca -0.06 0.15 -0.28 0.00 -0.22 0.00 0.00 54.13 53.72 2kk4 s LEU 29 Cb -0.19 -3.22 -0.01 0.00 0.50 0.00 0.00 46.19 43.27 2kk4 s LEU 29 CO -0.06 -1.43 1.64 -0.63 -1.32 0.00 0.00 176.35 174.55 2kk4 s ILE 30 N 4.81 3.64 -0.27 6.68 -1.09 0.75 -1.21 121.20 134.51 2kk4 s ILE 30 Ca 0.43 0.63 -0.10 0.00 -2.23 0.00 0.00 60.65 59.39 2kk4 s ILE 30 Cb -0.08 -3.93 -0.04 0.00 -1.58 0.00 0.00 42.46 36.84 2kk4 s ILE 30 CO 0.26 -0.63 0.14 -0.69 -1.23 0.00 0.00 174.94 172.80 2kk4 s VAL 31 N 6.48 4.87 -0.20 2.92 1.01 -0.78 -0.98 120.40 133.71 2kk4 s VAL 31 Ca 0.70 -0.03 -0.29 0.00 0.00 0.00 0.00 61.98 62.36 2kk4 s VAL 31 Cb -0.18 -3.33 -0.01 0.00 0.00 0.00 0.00 36.38 32.87 2kk4 s VAL 31 CO 0.32 0.26 1.27 -0.75 0.00 0.00 0.00 175.10 176.20 2kk4 s LYS 32 N 1.69 4.15 -0.11 2.72 2.36 0.79 -1.07 119.74 130.27 2kk4 s LYS 32 Ca 0.07 1.55 0.01 0.00 -2.55 0.00 0.00 55.97 55.04 2kk4 s LYS 32 Cb -0.16 -3.79 0.02 0.00 -1.05 0.00 0.00 37.83 32.85 2kk4 s LYS 32 CO 0.08 -0.82 -0.13 0.14 1.55 0.00 0.00 175.35 176.17 2kk4 s VAL 33 N 3.74 1.37 0.00 4.02 -7.23 -0.52 -2.03 120.40 119.75 2kk4 s VAL 33 Ca 0.55 -0.55 0.00 0.00 -1.81 0.00 0.00 61.98 60.17 2kk4 s VAL 33 Cb -0.20 -1.28 0.00 0.00 0.56 0.00 0.00 36.38 35.46 2kk4 s VAL 33 CO 0.17 0.42 0.00 0.61 -0.31 0.00 0.00 175.10 175.99 2kk4 n GLY 34 N 4.40 0.25 0.00 2.32 0.00 -1.26 -1.43 105.19 109.46 2kk4 n GLY 34 Ca -0.18 0.69 0.00 0.00 0.00 0.00 0.00 46.02 46.53 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 -3.86 2.61 -2.24 -1.26 -5.10 114.28 104.43 2kk4 n THR 35 Ca 0.00 0.00 -0.23 0.00 -2.27 0.00 0.00 64.05 61.55 2kk4 n THR 35 Cb 0.00 0.20 -0.04 0.00 -2.10 0.00 0.00 70.33 68.39 2kk4 n THR 35 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 2kk4 s GLU 36 N -1.68 2.35 -0.26 -0.78 2.02 -0.52 -5.13 118.70 114.71 2kk4 s GLU 36 Ca 0.00 -1.76 0.03 0.00 0.02 0.00 0.00 54.97 53.26 2kk4 s GLU 36 Cb 0.00 -2.16 0.06 0.00 0.10 0.00 0.00 34.13 32.13 2kk4 s GLU 36 CO 0.00 -0.24 -0.11 -0.06 0.02 0.00 0.00 175.26 174.87 2kk4 s PHE 37 N -2.58 3.25 -0.30 1.61 0.40 -1.26 -1.44 117.98 117.66 2kk4 s PHE 37 Ca 0.42 -2.31 -0.08 0.00 -0.60 0.00 0.00 56.93 54.36 2kk4 s PHE 37 Cb -0.00 -1.93 0.00 0.00 0.51 0.00 0.00 43.02 41.61 2kk4 s PHE 37 CO 0.24 -0.88 0.11 -0.51 0.70 0.00 0.00 175.22 174.88 2kk4 s LEU 38 N 1.11 3.94 -0.64 -0.37 1.02 -0.23 -4.30 118.68 119.21 2kk4 s LEU 38 Ca -0.09 -0.63 -0.28 0.00 0.02 0.00 0.00 54.13 53.15 2kk4 s LEU 38 Cb -0.20 -1.93 0.03 0.00 0.02 0.00 0.00 46.19 44.11 2kk4 s LEU 38 CO -0.05 -0.19 1.23 0.00 0.02 0.00 0.00 176.35 177.36 2kk4 s ALA 39 N 1.54 2.90 0.08 4.21 0.00 -1.07 -1.86 121.76 127.57 2kk4 s ALA 39 Ca 0.03 -1.03 -0.30 0.00 0.00 0.00 0.00 51.96 50.67 2kk4 s ALA 39 Cb -0.17 -4.12 -0.05 0.00 0.00 0.00 0.00 23.12 18.77 2kk4 s ALA 39 CO 0.04 -2.90 1.04 0.14 0.00 0.00 0.00 175.76 174.07 2kk4 s VAL 40 N 5.27 4.41 0.59 0.00 -7.23 -0.35 -4.63 120.40 118.47 2kk4 s VAL 40 Ca 0.40 1.87 -0.19 0.00 -1.81 0.00 0.00 61.98 62.26 2kk4 s VAL 40 Cb -0.08 -4.20 -0.04 0.00 0.56 0.00 0.00 36.38 32.63 2kk4 s VAL 40 CO 0.22 0.22 1.20 -2.16 -0.31 0.00 0.00 175.10 174.27 2kk4 s PRO 41 N 0.43 2.98 0.50 4.82 0.04 -1.26 -0.60 135.00 141.91 2kk4 s PRO 41 Ca 0.51 1.80 0.16 0.00 0.04 0.00 0.00 61.00 63.51 2kk4 s PRO 41 Cb -0.25 -1.93 1.19 0.00 0.04 0.00 0.00 34.50 33.55 2kk4 s PRO 41 CO 0.30 -1.19 2.10 0.87 0.04 0.00 0.00 177.00 179.12 2kk4 h LYS 42 N 0.86 0.00 0.00 4.56 1.79 -1.61 -1.04 116.57 121.14 2kk4 h LYS 42 Ca -0.50 0.00 -0.03 0.00 -2.18 0.00 0.00 60.65 57.94 2kk4 h LYS 42 Cb 1.29 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 31.94 2kk4 h LYS 42 CO 0.55 0.06 -0.14 1.57 -1.08 0.00 0.00 179.45 180.41 2kk4 h LYS 43 N 0.00 0.00 0.00 3.15 2.10 -1.92 -2.76 116.57 117.14 2kk4 h LYS 43 Ca -0.00 0.00 -0.09 0.00 -2.00 0.00 0.00 60.65 58.56 2kk4 h LYS 43 Cb 0.10 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.42 2kk4 h LYS 43 CO 0.01 0.14 -0.43 1.03 -2.00 0.00 0.00 179.45 178.19 2kk4 h SER 44 N 0.00 0.00 -2.41 7.07 0.87 -1.50 -3.43 113.55 114.15 2kk4 h SER 44 Ca -0.00 0.00 -0.56 0.00 -1.23 0.00 0.00 61.79 59.99 2kk4 h SER 44 Cb 0.56 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.51 2kk4 h SER 44 CO 0.02 0.43 1.28 -0.63 -0.53 0.00 0.00 176.83 177.40 2kk4 s ILE 45 N -4.01 3.29 0.02 2.23 1.09 -1.04 -0.77 121.20 122.01 2kk4 s ILE 45 Ca -0.02 0.32 -0.21 0.00 -1.10 0.00 0.00 60.65 59.64 2kk4 s ILE 45 Cb 0.14 -3.30 -0.17 0.00 -1.06 0.00 0.00 42.46 38.07 2kk4 s ILE 45 CO 0.73 -0.13 1.26 0.11 -0.10 0.00 0.00 174.94 176.81 2kk4 h LYS 46 N 12.15 0.35 -2.74 2.79 1.79 -0.85 -3.47 116.57 126.59 2kk4 h LYS 46 Ca -0.40 -0.23 -0.05 0.00 -2.18 0.00 0.00 60.65 57.78 2kk4 h LYS 46 Cb 1.20 0.03 -0.16 0.00 -1.58 0.00 0.00 32.23 31.73 2kk4 h LYS 46 CO 0.97 0.84 0.07 -1.54 -1.08 0.00 0.00 179.45 178.71 2kk4 s SER 47 N -6.27 -0.47 -0.27 0.86 1.04 -0.96 -5.05 113.70 102.57 2kk4 s SER 47 Ca -0.14 0.19 -0.03 0.00 0.48 0.00 0.00 55.95 56.45 2kk4 s SER 47 Cb 0.04 0.51 0.03 0.00 0.10 0.00 0.00 66.02 66.70 2kk4 s SER 47 CO 0.77 -0.75 -0.01 0.54 0.98 0.00 0.00 173.24 174.77 2kk4 s VAL 48 N -2.54 3.21 0.35 5.02 0.11 -1.26 -1.55 120.40 123.74 2kk4 s VAL 48 Ca -0.05 -0.99 0.04 0.00 -2.93 0.00 0.00 61.98 58.05 2kk4 s VAL 48 Cb -0.01 -2.67 -0.01 0.00 -1.53 0.00 0.00 36.38 32.16 2kk4 s VAL 48 CO -0.02 0.11 0.51 -1.61 -3.33 0.00 0.00 175.10 170.76 2kk4 s GLU 49 N 1.36 3.19 0.38 1.54 0.41 -0.10 -5.01 118.70 120.47 2kk4 s GLU 49 Ca -0.00 -0.77 0.05 0.00 -0.41 0.00 0.00 54.97 53.83 2kk4 s GLU 49 Cb -0.17 -2.75 0.74 0.00 -1.78 0.00 0.00 34.13 30.17 2kk4 s GLU 49 CO -0.02 0.05 2.03 -0.44 -0.49 0.00 0.00 175.26 176.38 2kk4 h ASP 50 N 0.80 0.61 0.00 -0.19 3.32 -2.00 -2.94 116.42 116.02 2kk4 h ASP 50 Ca -0.47 -0.01 0.00 0.00 0.02 0.00 0.00 57.03 56.56 2kk4 h ASP 50 Cb 1.25 -0.15 0.00 0.00 0.22 0.00 0.00 39.33 40.65 2kk4 h ASP 50 CO 0.56 0.44 -0.31 0.61 -1.72 0.00 0.00 179.24 178.83 2kk4 n GLY 51 N -1.46 1.83 3.12 2.75 0.00 -1.26 -3.20 105.19 106.98 2kk4 n GLY 51 Ca 0.05 -0.37 -0.09 0.00 0.00 0.00 0.00 46.02 45.62 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 -0.96 0.62 -0.28 1.61 0.52 -1.11 -2.04 118.95 117.31 2kk4 s ARG 52 Ca 0.10 -0.84 0.01 0.00 -0.52 0.00 0.00 55.73 54.49 2kk4 s ARG 52 Cb 0.09 0.24 0.08 0.00 0.52 0.00 0.00 34.95 35.88 2kk4 s ARG 52 CO 0.01 -0.16 0.02 0.42 0.02 0.00 0.00 175.30 175.62 2kk4 s ILE 53 N -2.92 1.49 -0.36 1.52 -1.09 -0.63 -0.92 121.20 118.29 2kk4 s ILE 53 Ca -0.02 -1.54 -0.26 0.00 -2.23 0.00 0.00 60.65 56.59 2kk4 s ILE 53 Cb 0.01 -1.96 0.01 0.00 -1.58 0.00 0.00 42.46 38.94 2kk4 s ILE 53 CO -0.06 -0.41 0.95 -0.69 -1.23 0.00 0.00 174.94 173.50 2kk4 s VAL 54 N 1.35 4.57 0.32 2.92 1.01 -0.60 -0.76 120.40 129.21 2kk4 s VAL 54 Ca 0.03 1.31 0.08 0.00 0.00 0.00 0.00 61.98 63.41 2kk4 s VAL 54 Cb -0.18 -4.35 -0.03 0.00 0.00 0.00 0.00 36.38 31.82 2kk4 s VAL 54 CO -0.12 -0.52 0.21 0.27 0.00 0.00 0.00 175.10 174.94 2kk4 s ILE 55 N 3.50 3.51 0.00 2.22 -4.36 -0.59 -0.18 121.20 125.30 2kk4 s ILE 55 Ca 0.40 -1.51 0.00 0.00 -0.26 0.00 0.00 60.65 59.28 2kk4 s ILE 55 Cb -0.12 -3.13 0.00 0.00 1.25 0.00 0.00 42.46 40.46 2kk4 s ILE 55 CO 0.18 -0.22 0.00 0.61 0.24 0.00 0.00 174.94 175.75 2kk4 n GLY 56 N -1.25 0.46 3.79 6.27 0.00 0.05 -1.38 105.19 113.12 2kk4 n GLY 56 Ca -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.91 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 1.67 0.25 1.61 -1.05 -1.26 -4.45 118.70 115.47 2kk4 s GLU 57 Ca 0.00 -0.89 -0.17 0.00 -0.15 0.00 0.00 54.97 53.76 2kk4 s GLU 57 Cb 0.00 0.59 0.06 0.00 -0.44 0.00 0.00 34.13 34.34 2kk4 s GLU 57 CO 0.00 -0.76 0.85 1.97 0.95 0.00 0.00 175.26 178.27 2kk4 n PHE 58 N -0.45 -1.70 -3.19 4.83 -1.74 -1.26 -4.81 117.46 109.14 2kk4 n PHE 58 Ca -0.06 -1.39 -0.43 0.00 -0.56 0.00 0.00 57.45 55.01 2kk4 n PHE 58 Cb 0.60 0.69 -0.07 0.00 1.52 0.00 0.00 39.48 42.21 2kk4 n PHE 58 CO 0.00 0.00 0.00 -0.51 -0.56 0.00 0.00 176.76 175.69 2kk4 s ASP 59 N -3.09 6.28 0.27 5.98 1.01 -1.26 -4.96 116.67 120.90 2kk4 s ASP 59 Ca 0.18 -0.43 -0.02 0.00 0.71 0.00 0.00 52.55 53.00 2kk4 s ASP 59 Cb -0.03 -2.29 0.35 0.00 1.01 0.00 0.00 42.92 41.96 2kk4 s ASP 59 CO 0.08 -0.69 1.79 1.05 0.21 0.00 0.00 175.17 177.60 2kk4 h GLU 60 N 8.80 0.84 0.03 8.23 4.11 -1.98 -1.46 114.58 133.14 2kk4 h GLU 60 Ca -0.26 -0.20 -0.00 0.00 0.07 0.00 0.00 59.36 58.97 2kk4 h GLU 60 Cb 1.10 -0.11 0.00 0.00 0.50 0.00 0.00 28.75 30.24 2kk4 h GLU 60 CO 0.85 0.79 -0.01 0.93 0.07 0.00 0.00 179.01 181.64 2kk4 h GLU 61 N 0.79 -0.03 -0.66 1.06 5.08 -2.00 -2.02 114.58 116.81 2kk4 h GLU 61 Ca 0.17 0.00 -0.06 0.00 -1.00 0.00 0.00 59.36 58.47 2kk4 h GLU 61 Cb 0.37 0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.60 2kk4 h GLU 61 CO 0.01 0.33 0.17 0.93 -1.00 0.00 0.00 179.01 179.45 2kk4 h GLU 62 N -0.40 1.04 -0.51 2.33 5.08 -1.98 -2.75 114.58 117.40 2kk4 h GLU 62 Ca -0.00 -0.23 -0.11 0.00 -1.00 0.00 0.00 59.36 58.02 2kk4 h GLU 62 Cb 0.38 -0.15 -0.02 0.00 0.50 0.00 0.00 28.75 29.46 2kk4 h GLU 62 CO 0.01 0.91 -0.10 0.00 -1.00 0.00 0.00 179.01 178.83 2kk4 h ALA 63 N 1.19 0.69 -0.01 3.43 0.00 -1.22 -2.89 119.26 120.46 2kk4 h ALA 63 Ca 0.21 -0.34 -0.18 0.00 0.00 0.00 0.00 54.91 54.61 2kk4 h ALA 63 Cb 0.33 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.92 2kk4 h ALA 63 CO -0.00 0.59 -0.80 0.07 0.00 0.00 0.00 179.25 179.11 2kk4 h ARG 64 N 0.82 0.11 0.00 0.00 0.11 -1.30 0.22 114.38 114.34 2kk4 h ARG 64 Ca 0.13 -0.11 -0.26 0.00 0.10 0.00 0.00 59.98 59.84 2kk4 h ARG 64 Cb 0.66 0.03 0.02 0.00 1.11 0.00 0.00 29.97 31.78 2kk4 h ARG 64 CO 0.05 0.85 -1.02 1.05 0.10 0.00 0.00 179.97 180.99 2kk4 h GLU 65 N 0.07 0.62 0.00 0.08 4.11 -1.46 0.16 114.58 118.16 2kk4 h GLU 65 Ca -0.02 -0.67 0.00 0.00 0.07 0.00 0.00 59.36 58.73 2kk4 h GLU 65 Cb 1.40 0.19 0.00 0.00 0.50 0.00 0.00 28.75 30.84 2kk4 h GLU 65 CO 0.11 1.27 -0.12 1.47 0.07 0.00 0.00 179.01 181.82 2kk4 n LEU 66 N -3.82 0.57 0.06 3.06 -0.00 -1.10 -2.54 117.00 113.23 2kk4 n LEU 66 Ca -0.10 0.47 -0.06 0.00 -0.00 0.00 0.00 56.01 56.33 2kk4 n LEU 66 Cb 0.87 -0.34 0.12 0.00 -0.00 0.00 0.00 43.42 44.08 2kk4 n LEU 66 CO 0.55 -0.10 0.53 1.23 -0.00 0.00 0.00 177.39 179.60 2kk4 h GLY 67 N 4.67 0.39 1.06 1.47 0.00 -0.66 -2.32 103.07 107.69 2kk4 h GLY 67 Ca 0.00 -0.44 -0.07 0.00 0.00 0.00 0.00 47.33 46.82 2kk4 h GLY 67 CO 0.00 0.39 0.14 3.21 0.00 0.00 0.00 176.54 180.28 2kk4 h ARG 68 N 0.28 1.10 -1.00 4.80 3.08 -0.39 -1.07 114.38 121.19 2kk4 h ARG 68 Ca 0.01 -0.28 0.11 0.00 0.07 0.00 0.00 59.98 59.89 2kk4 h ARG 68 Cb 1.02 -0.14 -0.08 0.00 0.08 0.00 0.00 29.97 30.85 2kk4 h ARG 68 CO 0.09 0.99 0.63 -0.22 -1.07 0.00 0.00 179.97 180.39 2kk4 h LYS 69 N 1.03 0.98 -0.33 0.04 3.64 -1.46 -1.36 116.57 119.12 2kk4 h LYS 69 Ca 0.21 -0.06 -0.07 0.00 -1.27 0.00 0.00 60.65 59.46 2kk4 h LYS 69 Cb 0.40 -0.22 -0.02 0.00 -0.41 0.00 0.00 32.23 31.98 2kk4 h LYS 69 CO 0.01 0.65 -0.10 2.35 -2.27 0.00 0.00 179.45 180.08 2kk4 h TRP 70 N 1.01 0.59 -0.06 1.91 7.01 -0.73 0.34 115.95 126.02 2kk4 h TRP 70 Ca 0.48 -0.09 0.02 0.00 2.11 0.00 0.00 58.89 61.41 2kk4 h TRP 70 Cb 0.44 -0.16 -0.00 0.00 -2.10 0.00 0.00 29.16 27.34 2kk4 h TRP 70 CO -0.00 0.64 0.15 -0.07 -2.79 0.00 0.00 178.44 176.37 2kk4 h LEU 71 N 0.51 0.00 0.05 0.65 -0.00 -0.06 0.16 115.31 116.61 2kk4 h LEU 71 Ca 0.10 0.00 -0.19 0.00 -0.00 0.00 0.00 57.88 57.78 2kk4 h LEU 71 Cb 0.48 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 41.13 2kk4 h LEU 71 CO 0.03 0.00 -1.01 -0.08 -0.00 0.00 0.00 178.44 177.38 2kk4 h GLU 72 N 0.00 0.11 0.00 1.13 4.81 -1.14 -3.41 114.58 116.07 2kk4 h GLU 72 Ca 0.03 -0.18 -0.00 0.00 -0.13 0.00 0.00 59.36 59.07 2kk4 h GLU 72 Cb 0.33 0.07 -0.00 0.00 0.63 0.00 0.00 28.75 29.78 2kk4 h GLU 72 CO -0.00 1.09 -0.02 0.93 -0.73 0.00 0.00 179.01 180.28 2kk4 h GLU 73 N -0.70 0.00 0.00 1.92 4.39 0.98 -2.47 114.58 118.69 2kk4 h GLU 73 Ca -0.24 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.46 2kk4 h GLU 73 Cb 1.42 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 30.07 2kk4 h GLU 73 CO -0.04 0.02 -0.00 1.57 -1.16 0.00 0.00 179.01 179.39 2kk4 h LYS 74 N 0.00 0.00 -0.36 2.33 5.09 -1.03 -1.33 116.57 121.27 2kk4 h LYS 74 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 60.65 60.74 2kk4 h LYS 74 Cb 0.17 0.00 0.00 0.00 0.10 0.00 0.00 32.23 32.50 2kk4 h LYS 74 CO 0.00 0.00 0.00 0.45 -2.09 0.00 0.00 179.45 177.82 2kk4 n SER 75 N -3.18 1.34 -4.75 7.07 2.88 -0.93 -4.96 113.62 111.09 2kk4 n SER 75 Ca -0.03 -2.06 -0.38 0.00 -1.33 0.00 0.00 58.87 55.07 2kk4 n SER 75 Cb 0.10 -0.23 0.05 0.00 -0.75 0.00 0.00 64.21 63.37 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 -1.67 3.04 0.85 -1.46 -2.85 -0.50 -5.00 119.74 112.14 2kk4 s LYS 76 Ca 0.13 2.21 -0.11 0.00 -1.00 0.00 0.00 55.97 57.21 2kk4 s LYS 76 Cb 0.08 -2.19 0.10 0.00 -2.06 0.00 0.00 37.83 33.76 2kk4 s LYS 76 CO 0.08 -1.26 1.10 -1.25 0.10 0.00 0.00 175.35 174.12 2kk4 s PRO 77 N -2.98 1.65 -0.99 1.78 0.04 -1.26 -4.91 135.00 128.33 2kk4 s PRO 77 Ca 0.73 1.10 -0.24 0.00 0.04 0.00 0.00 61.00 62.64 2kk4 s PRO 77 Cb -0.40 -1.83 -0.04 0.00 0.04 0.00 0.00 34.50 32.27 2kk4 s PRO 77 CO 0.47 -2.05 1.86 0.08 0.04 0.00 0.00 177.00 177.40 2kk4 s VAL 78 N -2.86 3.57 0.00 -0.36 1.01 -1.26 -4.08 120.40 116.41 2kk4 s VAL 78 Ca 0.63 -0.60 0.00 0.00 0.00 0.00 0.00 61.98 62.00 2kk4 s VAL 78 Cb -0.18 -4.32 0.00 0.00 0.00 0.00 0.00 36.38 31.87 2kk4 s VAL 78 CO 0.57 -1.15 0.00 0.41 0.00 0.00 0.00 175.10 174.93 2kk4 n THR 79 N 7.65 0.00 -2.35 3.92 -1.04 -1.26 -5.11 114.28 116.09 2kk4 n THR 79 Ca 0.40 0.00 -0.42 0.00 -2.04 0.00 0.00 64.05 61.99 2kk4 n THR 79 Cb 0.47 -0.01 -0.03 0.00 -1.82 0.00 0.00 70.33 68.95 2kk4 n THR 79 CO 0.00 0.00 0.00 -0.76 -0.64 0.00 0.00 175.07 173.67 2kk4 s LEU 80 N -3.06 4.35 0.00 -4.42 2.01 -1.26 -4.91 118.68 111.40 2kk4 s LEU 80 Ca 0.00 2.06 0.13 0.00 0.01 0.00 0.00 54.13 56.33 2kk4 s LEU 80 Cb 0.00 -3.57 0.14 0.00 0.01 0.00 0.00 46.19 42.76 2kk4 s LEU 80 CO 0.00 -0.56 0.97 1.21 1.01 0.00 0.00 176.35 178.98 2kk4 n GLU 81 N 4.33 1.09 -0.30 1.70 2.13 -1.26 -4.69 120.64 123.63 2kk4 n GLU 81 Ca 0.10 -1.40 0.11 0.00 0.66 0.00 0.00 57.16 56.63 2kk4 n GLU 81 Cb 0.45 -1.26 0.34 0.00 0.27 0.00 0.00 31.44 31.24 2kk4 n GLU 81 CO 0.00 0.00 0.00 1.49 -0.41 0.00 0.00 177.13 178.21 2kk4 h GLU 82 N 2.60 0.75 -0.20 5.31 4.57 -1.91 -1.21 114.58 124.49 2kk4 h GLU 82 Ca 0.00 -0.05 -0.20 0.00 -1.18 0.00 0.00 59.36 57.94 2kk4 h GLU 82 Cb 0.58 -0.17 0.00 0.00 -0.16 0.00 0.00 28.75 29.01 2kk4 h GLU 82 CO 0.00 0.50 -0.65 1.25 -1.18 0.00 0.00 179.01 178.92 2kk4 h LEU 83 N 0.77 0.84 -9.32 1.64 5.85 -1.84 -3.45 115.31 109.80 2kk4 h LEU 83 Ca 0.47 -0.50 -0.55 0.00 0.84 0.00 0.00 57.88 58.14 2kk4 h LEU 83 Cb 0.69 -0.25 -0.03 0.00 0.37 0.00 0.00 40.66 41.45 2kk4 h LEU 83 CO -0.24 1.28 0.58 -0.75 -0.34 0.00 0.00 178.44 178.97 2kk4 s LYS 84 N -3.91 4.42 0.00 1.25 2.20 -0.46 -4.99 119.74 118.25 2kk4 s LYS 84 Ca -0.09 1.53 0.00 0.00 -0.36 0.00 0.00 55.97 57.05 2kk4 s LYS 84 Cb 0.10 -3.51 0.00 0.00 -1.51 0.00 0.00 37.83 32.90 2kk4 s LYS 84 CO 0.88 -0.31 0.00 -1.13 -0.36 0.00 0.00 175.35 174.43 2kk4 n SER 85 N 4.78 0.28 0.18 1.43 3.41 -1.26 -4.98 113.62 117.46 2kk4 n SER 85 Ca 0.09 0.00 0.02 0.00 -0.26 0.00 0.00 58.87 58.72 2kk4 n SER 85 Cb 0.48 0.00 0.35 0.00 -0.26 0.00 0.00 64.21 64.78 2kk4 n SER 85 CO 0.00 0.00 0.00 1.88 -0.16 0.00 0.00 175.04 176.76 2kk4 h TYR 86 N 0.00 0.00 0.00 7.33 0.05 -2.00 -3.48 116.97 118.86 2kk4 h TYR 86 Ca 0.00 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.78 2kk4 h TYR 86 Cb 0.00 0.00 0.00 0.00 1.01 0.00 0.00 36.73 37.74 2kk4 h TYR 86 CO 0.00 0.39 0.00 0.41 -1.05 0.00 0.00 178.16 177.91 2kk4 n GLY 87 N -0.40 3.59 3.72 3.88 0.00 -1.26 -5.11 105.19 109.61 2kk4 n GLY 87 Ca -0.02 -1.32 -0.42 0.00 0.00 0.00 0.00 46.02 44.26 2kk4 n GLY 87 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 2kk4 s PHE 88 N -2.00 3.27 -0.17 1.61 5.36 -1.26 -5.00 117.98 119.79 2kk4 s PHE 88 Ca 0.00 1.04 -0.25 0.00 -0.96 0.00 0.00 56.93 56.75 2kk4 s PHE 88 Cb 0.00 -3.63 -0.01 0.00 -0.34 0.00 0.00 43.02 39.03 2kk4 s PHE 88 CO 0.00 -2.16 0.83 0.20 -1.46 0.00 0.00 175.22 172.63 2kk4 s GLY 89 N 1.00 2.09 -1.14 13.12 0.00 -1.19 -4.96 107.32 116.23 2kk4 s GLY 89 Ca 0.63 0.03 -0.22 0.00 0.00 0.00 0.00 44.72 45.15 2kk4 s GLY 89 CO 0.31 1.67 1.89 -0.54 0.00 0.00 0.00 173.10 176.44 2kk4 s GLU 90 N 2.17 2.73 0.04 2.90 0.41 -1.26 -4.26 118.70 121.43 2kk4 s GLU 90 Ca 0.38 -1.11 -0.06 0.00 -0.41 0.00 0.00 54.97 53.77 2kk4 s GLU 90 Cb -0.16 -5.25 -0.29 0.00 -1.78 0.00 0.00 34.13 26.64 2kk4 s GLU 90 CO 0.12 -3.60 1.02 1.49 -0.49 0.00 0.00 175.26 173.80 2kk4 h GLU 91 N 9.74 0.31 0.00 1.61 4.81 -1.93 -3.51 114.58 125.62 2kk4 h GLU 91 Ca 0.22 -0.53 0.00 0.00 -0.13 0.00 0.00 59.36 58.92 2kk4 h GLU 91 Cb 0.94 0.20 0.00 0.00 0.63 0.00 0.00 28.75 30.52 2kk4 h GLU 91 CO 1.26 1.23 0.00 0.41 -0.73 0.00 0.00 179.01 181.17 2kk4 n GLY 92 N 1.61 0.90 2.15 1.92 0.00 -1.26 -5.04 105.19 105.47 2kk4 n GLY 92 Ca -0.13 -1.80 0.00 0.00 0.00 0.00 0.00 46.02 44.10 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 -1.97 1.61 2.13 -1.26 -5.07 120.64 116.08 2kk4 n GLU 93 Ca 0.00 0.00 -0.15 0.00 0.66 0.00 0.00 57.16 57.67 2kk4 n GLU 93 Cb 0.00 0.00 -0.03 0.00 0.27 0.00 0.00 31.44 31.68 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 -0.49 0.42 0.28 8.31 0.00 -1.26 -5.28 105.19 107.16 2kk4 n GLY 94 Ca 0.00 -0.27 0.15 0.00 0.00 0.00 0.00 46.02 45.90 2kk4 n GLY 94 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06