#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 -0.33 3.40 2.61 0.00 -1.26 -5.06 105.19 104.55 2kk4 n GLY 2 Ca 0.00 -1.97 -0.15 0.00 0.00 0.00 0.00 46.02 43.90 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 0.00 1.19 0.66 1.61 3.76 -1.26 -4.80 115.29 116.45 2kk4 s HIS 3 Ca 0.00 -1.35 0.02 0.00 -0.15 0.00 0.00 55.06 53.59 2kk4 s HIS 3 Cb 0.00 -0.30 0.11 0.00 1.11 0.00 0.00 32.58 33.49 2kk4 s HIS 3 CO 0.00 -0.97 0.91 -1.64 -0.85 0.00 0.00 174.74 172.20 2kk4 s MET 4 N -3.45 1.93 -1.32 1.40 -1.94 -1.26 -4.71 119.30 109.94 2kk4 s MET 4 Ca 0.34 -1.24 -0.03 0.00 -1.71 0.00 0.00 55.69 53.05 2kk4 s MET 4 Cb 0.02 -2.44 0.01 0.00 2.01 0.00 0.00 34.83 34.43 2kk4 s MET 4 CO 0.20 -1.21 0.84 -0.25 -0.01 0.00 0.00 175.02 174.58 2kk4 n ASP 5 N -2.62 -2.27 0.17 3.03 9.92 -1.26 -2.44 116.55 121.08 2kk4 n ASP 5 Ca 0.15 -0.75 0.13 0.00 -0.53 0.00 0.00 54.79 53.79 2kk4 n ASP 5 Cb 0.61 -4.34 0.52 0.00 -0.64 0.00 0.00 41.12 37.27 2kk4 n ASP 5 CO 0.00 0.00 0.00 -0.07 0.13 0.00 0.00 177.20 177.26 2kk4 h LEU 6 N -1.97 0.00 -0.79 0.64 3.38 -1.95 -3.14 115.31 111.48 2kk4 h LEU 6 Ca -0.60 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.29 2kk4 h LEU 6 Cb 1.36 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 42.09 2kk4 h LEU 6 CO 0.57 0.00 0.02 -0.29 0.09 0.00 0.00 178.44 178.82 2kk4 h ILE 7 N 0.00 1.25 -0.64 1.22 6.09 -1.98 -3.43 117.51 120.02 2kk4 h ILE 7 Ca 0.00 -1.06 0.13 0.00 -1.37 0.00 0.00 64.86 62.56 2kk4 h ILE 7 Cb 0.47 0.81 -0.20 0.00 0.47 0.00 0.00 36.82 38.36 2kk4 h ILE 7 CO 0.00 0.38 -0.17 0.00 -3.07 0.00 0.00 178.15 175.29 2kk4 s MET 9 N 2.89 4.42 -0.39 0.00 -1.94 -1.23 -4.90 119.30 118.16 2kk4 s MET 9 Ca 0.17 1.20 -0.29 0.00 -1.71 0.00 0.00 55.69 55.05 2kk4 s MET 9 Cb -0.07 -3.51 0.01 0.00 2.01 0.00 0.00 34.83 33.26 2kk4 s MET 9 CO -0.23 -0.19 1.31 0.71 -0.01 0.00 0.00 175.02 176.61 2kk4 s TYR 10 N 1.59 2.60 -0.44 -0.03 1.51 -0.91 -1.67 117.35 120.01 2kk4 s TYR 10 Ca 0.44 0.77 -0.29 0.00 -1.01 0.00 0.00 57.07 56.98 2kk4 s TYR 10 Cb -0.18 -4.19 0.03 0.00 -0.11 0.00 0.00 41.96 37.51 2kk4 s TYR 10 CO 0.19 -1.70 1.12 0.08 -1.11 0.00 0.00 175.55 174.12 2kk4 s VAL 11 N 4.83 4.29 -0.23 0.71 1.01 -0.40 -1.33 120.40 129.29 2kk4 s VAL 11 Ca 0.56 1.34 -0.09 0.00 0.00 0.00 0.00 61.98 63.80 2kk4 s VAL 11 Cb -0.13 -4.55 -0.04 0.00 0.00 0.00 0.00 36.38 31.65 2kk4 s VAL 11 CO 0.29 -0.88 0.11 -0.36 0.00 0.00 0.00 175.10 174.26 2kk4 s PHE 12 N 4.24 3.21 -1.12 5.22 0.40 0.16 -1.43 117.98 128.66 2kk4 s PHE 12 Ca 0.47 -0.02 -0.21 0.00 -0.60 0.00 0.00 56.93 56.56 2kk4 s PHE 12 Cb -0.08 -2.21 0.03 0.00 0.51 0.00 0.00 43.02 41.27 2kk4 s PHE 12 CO 0.28 -0.06 1.66 0.21 0.70 0.00 0.00 175.22 178.01 2kk4 s LYS 13 N 1.08 3.49 3.00 0.44 2.20 0.37 -0.97 119.74 129.35 2kk4 s LYS 13 Ca 0.05 -1.34 0.00 0.00 -0.36 0.00 0.00 55.97 54.33 2kk4 s LYS 13 Cb -0.14 -5.38 0.00 0.00 -1.51 0.00 0.00 37.83 30.81 2kk4 s LYS 13 CO 0.04 -2.56 0.00 0.41 -0.36 0.00 0.00 175.35 172.88 2kk4 n GLY 14 N 6.24 1.68 0.05 5.54 0.00 0.43 -2.44 105.19 116.70 2kk4 n GLY 14 Ca 0.41 0.12 -0.05 0.00 0.00 0.00 0.00 46.02 46.50 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 2.42 -2.64 1.61 1.02 -1.26 -4.85 120.64 116.94 2kk4 n GLU 15 Ca 0.00 -0.00 -0.39 0.00 -0.02 0.00 0.00 57.16 56.74 2kk4 n GLU 15 Cb 0.00 -1.24 -0.05 0.00 -0.02 0.00 0.00 31.44 30.12 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 -2.23 4.69 -0.39 3.49 -1.05 -1.02 -4.98 118.70 117.21 2kk4 s GLU 16 Ca -0.05 1.58 -0.28 0.00 -0.15 0.00 0.00 54.97 56.07 2kk4 s GLU 16 Cb 0.03 -3.13 -0.01 0.00 -0.44 0.00 0.00 34.13 30.58 2kk4 s GLU 16 CO 0.39 0.33 1.67 0.45 0.95 0.00 0.00 175.26 179.04 2kk4 s SER 17 N -1.16 5.98 -0.15 0.83 0.15 -1.26 -0.47 113.70 117.62 2kk4 s SER 17 Ca 0.45 1.02 -0.14 0.00 0.70 0.00 0.00 55.95 57.98 2kk4 s SER 17 Cb -0.27 -2.53 -0.11 0.00 -1.71 0.00 0.00 66.02 61.40 2kk4 s SER 17 CO 0.34 -1.69 0.16 0.15 1.20 0.00 0.00 173.24 173.40 2kk4 h PHE 18 N 12.32 0.00 0.00 3.44 3.57 -1.57 -3.46 116.94 131.24 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 0.97 0.56 0.00 0.41 -2.23 0.00 0.00 178.31 178.02 2kk4 n GLY 19 N 1.62 1.54 2.93 2.40 0.00 -0.53 -4.79 105.19 108.35 2kk4 n GLY 19 Ca -0.12 -0.20 -0.10 0.00 0.00 0.00 0.00 46.02 45.60 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 2.94 0.17 -0.39 1.61 -1.05 -1.04 -1.27 118.70 119.66 2kk4 s GLU 20 Ca 0.00 -0.32 -0.29 0.00 -0.15 0.00 0.00 54.97 54.21 2kk4 s GLU 20 Cb 0.00 0.06 0.01 0.00 -0.44 0.00 0.00 34.13 33.76 2kk4 s GLU 20 CO 0.00 -0.03 1.28 -1.54 0.95 0.00 0.00 175.26 175.92 2kk4 s SER 21 N -0.78 6.55 -0.16 0.83 1.04 -0.67 -1.07 113.70 119.45 2kk4 s SER 21 Ca -0.09 0.84 0.01 0.00 0.48 0.00 0.00 55.95 57.20 2kk4 s SER 21 Cb -0.05 -2.54 -0.10 0.00 0.10 0.00 0.00 66.02 63.42 2kk4 s SER 21 CO -0.01 -1.25 -0.14 0.00 0.98 0.00 0.00 173.24 172.82 2kk4 n ILE 22 N 6.69 0.92 -3.83 -1.02 0.00 -1.03 -4.47 119.36 116.62 2kk4 n ILE 22 Ca 0.14 -0.35 -0.09 0.00 0.00 0.00 0.00 62.75 62.45 2kk4 n ILE 22 Cb 0.48 -1.09 -0.07 0.00 0.00 0.00 0.00 39.64 38.96 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 -5.59 0.04 -0.06 9.51 -1.08 -1.10 -5.06 116.67 113.33 2kk4 s ASP 23 Ca -0.22 -0.61 -0.02 0.00 -0.52 0.00 0.00 52.55 51.18 2kk4 s ASP 23 Cb 0.06 0.38 0.03 0.00 -1.46 0.00 0.00 42.92 41.93 2kk4 s ASP 23 CO 0.37 -0.77 0.06 -0.69 0.52 0.00 0.00 175.17 174.65 2kk4 s VAL 24 N -3.86 -0.06 -0.06 1.11 1.01 -1.26 -0.78 120.40 116.49 2kk4 s VAL 24 Ca 0.06 0.33 0.01 0.00 0.00 0.00 0.00 61.98 62.38 2kk4 s VAL 24 Cb 0.04 -0.24 0.02 0.00 0.00 0.00 0.00 36.38 36.21 2kk4 s VAL 24 CO -0.10 0.13 -0.06 -0.72 0.00 0.00 0.00 175.10 174.35 2kk4 s TYR 25 N 2.15 1.01 0.00 5.22 1.13 -0.59 -3.49 117.35 122.78 2kk4 s TYR 25 Ca 0.05 -0.36 0.00 0.00 -1.41 0.00 0.00 57.07 55.35 2kk4 s TYR 25 Cb -0.13 -0.86 0.00 0.00 -1.10 0.00 0.00 41.96 39.87 2kk4 s TYR 25 CO -0.04 -0.28 0.00 0.41 -2.51 0.00 0.00 175.55 173.13 2kk4 n GLY 26 N 4.27 4.34 1.80 5.49 0.00 -1.26 -1.51 105.19 118.32 2kk4 n GLY 26 Ca -0.20 0.16 -0.01 0.00 0.00 0.00 0.00 46.02 45.98 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 9.07 4.88 -3.87 1.61 9.92 -1.26 -4.92 116.55 131.98 2kk4 n ASP 27 Ca 0.00 -3.15 -0.23 0.00 -0.53 0.00 0.00 54.79 50.88 2kk4 n ASP 27 Cb 0.00 -0.70 -0.17 0.00 -0.64 0.00 0.00 41.12 39.61 2kk4 n ASP 27 CO 0.00 0.00 0.00 -0.31 0.13 0.00 0.00 177.20 177.02 2kk4 s TYR 28 N -2.93 0.93 -0.47 1.24 2.02 -0.57 -2.23 117.35 115.33 2kk4 s TYR 28 Ca 0.53 -0.33 -0.25 0.00 -0.37 0.00 0.00 57.07 56.65 2kk4 s TYR 28 Cb 0.42 -0.85 0.03 0.00 -0.40 0.00 0.00 41.96 41.16 2kk4 s TYR 28 CO 0.13 -0.30 0.93 -1.17 -1.57 0.00 0.00 175.55 173.57 2kk4 s LEU 29 N 1.37 4.01 -0.44 -1.29 2.96 -0.16 -1.54 118.68 123.59 2kk4 s LEU 29 Ca -0.03 0.07 -0.28 0.00 -0.22 0.00 0.00 54.13 53.67 2kk4 s LEU 29 Cb -0.13 -3.16 -0.01 0.00 0.50 0.00 0.00 46.19 43.39 2kk4 s LEU 29 CO -0.03 -1.07 1.69 -0.63 -1.32 0.00 0.00 176.35 174.99 2kk4 s ILE 30 N 3.78 3.58 -0.28 6.68 -1.09 0.04 -1.25 121.20 132.66 2kk4 s ILE 30 Ca 0.36 0.53 -0.10 0.00 -2.23 0.00 0.00 60.65 59.22 2kk4 s ILE 30 Cb -0.10 -3.92 -0.04 0.00 -1.58 0.00 0.00 42.46 36.82 2kk4 s ILE 30 CO 0.26 -0.69 0.17 -0.69 -1.23 0.00 0.00 174.94 172.76 2kk4 s VAL 31 N 6.98 5.04 -0.34 2.92 1.01 -0.55 -2.46 120.40 133.01 2kk4 s VAL 31 Ca 0.70 0.02 -0.29 0.00 0.00 0.00 0.00 61.98 62.41 2kk4 s VAL 31 Cb -0.17 -3.42 0.01 0.00 0.00 0.00 0.00 36.38 32.80 2kk4 s VAL 31 CO 0.30 0.24 1.31 -0.75 0.00 0.00 0.00 175.10 176.19 2kk4 s LYS 32 N 1.72 3.83 -0.10 2.72 2.47 -0.23 -0.92 119.74 129.22 2kk4 s LYS 32 Ca 0.07 1.13 0.02 0.00 -1.56 0.00 0.00 55.97 55.63 2kk4 s LYS 32 Cb -0.16 -3.91 0.01 0.00 -1.46 0.00 0.00 37.83 32.31 2kk4 s LYS 32 CO 0.09 -1.23 -0.15 0.14 0.16 0.00 0.00 175.35 174.35 2kk4 s VAL 33 N 4.60 1.49 0.00 4.02 -7.23 -0.53 -2.50 120.40 120.25 2kk4 s VAL 33 Ca 0.57 -0.65 0.00 0.00 -1.81 0.00 0.00 61.98 60.09 2kk4 s VAL 33 Cb -0.15 -1.35 0.00 0.00 0.56 0.00 0.00 36.38 35.44 2kk4 s VAL 33 CO 0.26 0.44 0.00 0.61 -0.31 0.00 0.00 175.10 176.09 2kk4 n GLY 34 N 4.08 0.18 0.00 2.32 0.00 -1.26 -1.29 105.19 109.22 2kk4 n GLY 34 Ca -0.20 0.71 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 2.41 0.00 0.00 0.00 173.32 175.73 2kk4 n THR 35 N 0.00 0.00 -3.98 2.61 -1.04 -1.26 -5.11 114.28 105.50 2kk4 n THR 35 Ca 0.00 0.00 -0.27 0.00 -2.04 0.00 0.00 64.05 61.74 2kk4 n THR 35 Cb 0.00 -0.05 -0.01 0.00 -1.82 0.00 0.00 70.33 68.45 2kk4 n THR 35 CO 0.00 0.00 0.00 -1.83 -0.64 0.00 0.00 175.07 172.60 2kk4 s GLU 36 N -1.58 2.24 -0.26 -2.82 -1.05 -0.41 -5.13 118.70 109.69 2kk4 s GLU 36 Ca 0.00 -2.08 0.02 0.00 -0.15 0.00 0.00 54.97 52.76 2kk4 s GLU 36 Cb 0.00 -2.04 0.06 0.00 -0.44 0.00 0.00 34.13 31.71 2kk4 s GLU 36 CO 0.00 -0.62 -0.10 -0.06 0.95 0.00 0.00 175.26 175.43 2kk4 s PHE 37 N -2.80 3.25 -0.52 4.83 0.40 -1.26 -1.45 117.98 120.44 2kk4 s PHE 37 Ca 0.30 -2.24 -0.21 0.00 -0.60 0.00 0.00 56.93 54.19 2kk4 s PHE 37 Cb -0.02 -1.95 0.05 0.00 0.51 0.00 0.00 43.02 41.61 2kk4 s PHE 37 CO 0.19 -0.87 0.73 -0.51 0.70 0.00 0.00 175.22 175.46 2kk4 s LEU 38 N 1.13 4.66 -0.92 -0.37 2.01 -0.10 -4.45 118.68 120.65 2kk4 s LEU 38 Ca -0.08 -0.69 -0.22 0.00 0.01 0.00 0.00 54.13 53.14 2kk4 s LEU 38 Cb -0.20 -2.59 0.07 0.00 0.01 0.00 0.00 46.19 43.48 2kk4 s LEU 38 CO -0.05 -0.99 1.29 0.00 1.01 0.00 0.00 176.35 177.62 2kk4 s ALA 39 N 3.06 2.92 0.11 4.21 0.00 -0.78 -1.47 121.76 129.81 2kk4 s ALA 39 Ca 0.20 -2.22 -0.30 0.00 0.00 0.00 0.00 51.96 49.65 2kk4 s ALA 39 Cb -0.17 -4.30 -0.06 0.00 0.00 0.00 0.00 23.12 18.59 2kk4 s ALA 39 CO 0.15 -3.32 0.95 0.14 0.00 0.00 0.00 175.76 173.68 2kk4 s VAL 40 N 4.42 4.51 0.70 0.00 -7.23 -0.38 -4.54 120.40 117.87 2kk4 s VAL 40 Ca 0.39 2.06 -0.15 0.00 -1.81 0.00 0.00 61.98 62.46 2kk4 s VAL 40 Cb -0.04 -4.32 0.02 0.00 0.56 0.00 0.00 36.38 32.60 2kk4 s VAL 40 CO -0.04 0.32 1.16 -2.16 -0.31 0.00 0.00 175.10 174.07 2kk4 s PRO 41 N -0.01 2.42 0.49 4.82 0.04 -1.26 -0.99 135.00 140.51 2kk4 s PRO 41 Ca 0.47 1.60 0.20 0.00 0.04 0.00 0.00 61.00 63.31 2kk4 s PRO 41 Cb -0.23 -1.88 1.24 0.00 0.04 0.00 0.00 34.50 33.66 2kk4 s PRO 41 CO 0.30 -1.58 2.06 0.87 0.04 0.00 0.00 177.00 178.68 2kk4 h LYS 42 N -0.14 0.00 0.00 4.56 1.79 -1.84 -1.46 116.57 119.48 2kk4 h LYS 42 Ca -0.47 0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 57.99 2kk4 h LYS 42 Cb 1.27 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 31.92 2kk4 h LYS 42 CO 0.52 0.13 -0.05 1.57 -1.08 0.00 0.00 179.45 180.53 2kk4 h LYS 43 N 0.00 0.00 -0.06 3.15 2.10 -1.92 -2.37 116.57 117.46 2kk4 h LYS 43 Ca -0.00 0.00 -0.15 0.00 -2.00 0.00 0.00 60.65 58.49 2kk4 h LYS 43 Cb 0.26 0.00 0.01 0.00 -0.90 0.00 0.00 32.23 31.60 2kk4 h LYS 43 CO 0.02 0.05 -0.56 1.03 -2.00 0.00 0.00 179.45 177.99 2kk4 h SER 44 N 0.00 0.60 -2.20 7.07 0.87 -1.50 -3.44 113.55 114.95 2kk4 h SER 44 Ca -0.00 -0.69 -0.57 0.00 -1.23 0.00 0.00 61.79 59.30 2kk4 h SER 44 Cb 0.33 -0.18 -0.00 0.00 -0.44 0.00 0.00 62.40 62.11 2kk4 h SER 44 CO 0.01 1.20 1.39 -0.63 -0.53 0.00 0.00 176.83 178.26 2kk4 s ILE 45 N -3.51 3.11 -0.06 2.23 1.09 -0.89 -0.50 121.20 122.67 2kk4 s ILE 45 Ca -0.13 0.12 -0.02 0.00 -1.10 0.00 0.00 60.65 59.53 2kk4 s ILE 45 Cb 0.05 -3.13 -0.01 0.00 -1.06 0.00 0.00 42.46 38.31 2kk4 s ILE 45 CO 0.83 -0.07 0.10 0.11 -0.10 0.00 0.00 174.94 175.81 2kk4 h LYS 46 N 13.60 -0.07 -3.10 2.79 1.79 -1.09 -3.48 116.57 127.00 2kk4 h LYS 46 Ca -0.41 0.00 -0.19 0.00 -2.18 0.00 0.00 60.65 57.87 2kk4 h LYS 46 Cb 1.22 0.02 -0.29 0.00 -1.58 0.00 0.00 32.23 31.60 2kk4 h LYS 46 CO 0.97 -0.04 -0.49 0.45 -1.08 0.00 0.00 179.45 179.25 2kk4 s SER 47 N -4.65 -0.23 -0.46 0.86 0.15 -1.13 -5.06 113.70 103.19 2kk4 s SER 47 Ca -0.01 0.47 -0.29 0.00 0.70 0.00 0.00 55.95 56.82 2kk4 s SER 47 Cb 0.00 0.39 0.02 0.00 -1.71 0.00 0.00 66.02 64.72 2kk4 s SER 47 CO 0.03 -0.14 1.27 0.54 1.20 0.00 0.00 173.24 176.14 2kk4 s VAL 48 N 0.93 4.04 0.77 4.45 0.11 -1.26 -2.23 120.40 127.21 2kk4 s VAL 48 Ca -0.07 1.05 -0.07 0.00 -2.93 0.00 0.00 61.98 59.96 2kk4 s VAL 48 Cb -0.08 -4.43 0.11 0.00 -1.53 0.00 0.00 36.38 30.45 2kk4 s VAL 48 CO -0.06 -0.93 1.08 -1.61 -3.33 0.00 0.00 175.10 170.25 2kk4 s GLU 49 N 4.75 1.66 -1.06 1.54 0.41 0.11 -4.45 118.70 121.66 2kk4 s GLU 49 Ca 0.54 -0.56 -0.23 0.00 -0.41 0.00 0.00 54.97 54.31 2kk4 s GLU 49 Cb -0.10 -2.14 -0.01 0.00 -1.78 0.00 0.00 34.13 30.10 2kk4 s GLU 49 CO 0.32 -1.59 1.76 0.34 -0.49 0.00 0.00 175.26 175.60 2kk4 s ASP 50 N -4.67 5.81 0.00 -0.19 2.15 -1.26 -2.68 116.67 115.82 2kk4 s ASP 50 Ca 0.65 -1.39 0.00 0.00 0.43 0.00 0.00 52.55 52.24 2kk4 s ASP 50 Cb -0.07 -2.57 0.00 0.00 -0.30 0.00 0.00 42.92 39.97 2kk4 s ASP 50 CO 0.46 -2.17 0.00 0.61 -0.17 0.00 0.00 175.17 173.90 2kk4 n GLY 51 N 6.43 0.68 3.17 2.66 0.00 -1.02 -4.79 105.19 112.31 2kk4 n GLY 51 Ca 0.40 -0.22 -0.11 0.00 0.00 0.00 0.00 46.02 46.09 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 -0.67 0.84 -0.29 1.61 3.00 -1.09 -2.15 118.95 120.19 2kk4 s ARG 52 Ca 0.00 -1.32 0.02 0.00 0.00 0.00 0.00 55.73 54.43 2kk4 s ARG 52 Cb 0.00 -0.23 0.08 0.00 0.00 0.00 0.00 34.95 34.81 2kk4 s ARG 52 CO 0.00 -0.01 0.01 0.42 0.00 0.00 0.00 175.30 175.72 2kk4 s ILE 53 N -3.54 1.74 -0.31 1.52 -1.09 -0.44 -0.71 121.20 118.38 2kk4 s ILE 53 Ca 0.11 -1.74 -0.29 0.00 -2.23 0.00 0.00 60.65 56.50 2kk4 s ILE 53 Cb 0.05 -2.16 0.01 0.00 -1.58 0.00 0.00 42.46 38.78 2kk4 s ILE 53 CO -0.04 -0.41 1.12 -0.69 -1.23 0.00 0.00 174.94 173.68 2kk4 s VAL 54 N 1.22 4.44 0.32 2.92 1.01 -0.95 -0.67 120.40 128.70 2kk4 s VAL 54 Ca 0.04 1.67 0.07 0.00 0.00 0.00 0.00 61.98 63.76 2kk4 s VAL 54 Cb -0.19 -4.36 -0.03 0.00 0.00 0.00 0.00 36.38 31.81 2kk4 s VAL 54 CO -0.11 -0.46 0.28 0.27 0.00 0.00 0.00 175.10 175.08 2kk4 s ILE 55 N 3.75 3.75 0.00 2.22 -4.36 -0.14 -0.52 121.20 125.89 2kk4 s ILE 55 Ca 0.47 -1.36 0.00 0.00 -0.26 0.00 0.00 60.65 59.50 2kk4 s ILE 55 Cb -0.13 -3.24 0.00 0.00 1.25 0.00 0.00 42.46 40.34 2kk4 s ILE 55 CO 0.16 -0.21 0.00 0.61 0.24 0.00 0.00 174.94 175.74 2kk4 n GLY 56 N -1.34 0.36 3.39 6.27 0.00 0.35 -0.43 105.19 113.79 2kk4 n GLY 56 Ca -0.03 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.76 2kk4 n GLY 56 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2kk4 s GLU 57 N 1.70 1.45 -0.00 1.61 2.02 -1.26 -4.47 118.70 119.75 2kk4 s GLU 57 Ca 0.00 -1.55 -0.29 0.00 0.02 0.00 0.00 54.97 53.15 2kk4 s GLU 57 Cb 0.00 -1.54 0.10 0.00 0.10 0.00 0.00 34.13 32.79 2kk4 s GLU 57 CO 0.00 0.31 0.89 -0.59 0.02 0.00 0.00 175.26 175.88 2kk4 s PHE 58 N -2.20 -0.34 -0.73 1.61 -0.71 -1.26 -4.54 117.98 109.81 2kk4 s PHE 58 Ca 0.22 0.21 -0.26 0.00 -1.04 0.00 0.00 56.93 56.05 2kk4 s PHE 58 Cb -0.05 0.54 0.01 0.00 -1.21 0.00 0.00 43.02 42.30 2kk4 s PHE 58 CO 0.10 -0.55 1.58 -0.51 -1.34 0.00 0.00 175.22 174.49 2kk4 s ASP 59 N -2.49 5.76 0.20 1.98 1.01 -1.26 -4.89 116.67 116.97 2kk4 s ASP 59 Ca 0.05 -0.26 -0.12 0.00 0.71 0.00 0.00 52.55 52.94 2kk4 s ASP 59 Cb -0.01 -2.55 0.12 0.00 1.01 0.00 0.00 42.92 41.49 2kk4 s ASP 59 CO -0.09 -2.10 1.86 1.05 0.21 0.00 0.00 175.17 176.10 2kk4 h GLU 60 N 12.04 0.89 -0.20 8.23 9.09 -1.99 -0.94 114.58 141.70 2kk4 h GLU 60 Ca -0.20 -0.06 -0.10 0.00 0.05 0.00 0.00 59.36 59.05 2kk4 h GLU 60 Cb 1.09 -0.20 -0.01 0.00 -1.65 0.00 0.00 28.75 27.98 2kk4 h GLU 60 CO 1.26 0.60 -0.31 1.49 0.05 0.00 0.00 179.01 182.10 2kk4 h GLU 61 N 0.91 0.40 -0.02 1.06 4.57 -1.99 -0.42 114.58 119.08 2kk4 h GLU 61 Ca 0.24 -0.16 -0.01 0.00 -1.18 0.00 0.00 59.36 58.25 2kk4 h GLU 61 Cb -0.09 -0.02 -0.00 0.00 -0.16 0.00 0.00 28.75 28.49 2kk4 h GLU 61 CO -0.05 0.67 -0.02 0.93 -1.18 0.00 0.00 179.01 179.36 2kk4 h GLU 62 N 0.34 0.05 -0.08 1.92 5.08 -1.92 -2.28 114.58 117.69 2kk4 h GLU 62 Ca 0.04 -0.03 0.02 0.00 -1.00 0.00 0.00 59.36 58.40 2kk4 h GLU 62 Cb 0.73 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.97 2kk4 h GLU 62 CO 0.06 0.52 0.07 0.00 -1.00 0.00 0.00 179.01 178.65 2kk4 h ALA 63 N 0.53 1.94 -0.04 3.43 0.00 -0.98 -1.61 119.26 122.52 2kk4 h ALA 63 Ca 0.00 -0.00 -0.12 0.00 0.00 0.00 0.00 54.91 54.79 2kk4 h ALA 63 Cb 0.51 0.01 0.01 0.00 0.00 0.00 0.00 17.79 18.31 2kk4 h ALA 63 CO 0.01 -0.11 -0.43 -0.09 0.00 0.00 0.00 179.25 178.62 2kk4 h ARG 64 N 0.00 0.36 -0.02 0.00 1.12 -1.04 -1.19 114.38 113.61 2kk4 h ARG 64 Ca 0.04 -0.34 -0.23 0.00 -1.11 0.00 0.00 59.98 58.35 2kk4 h ARG 64 Cb 0.18 0.08 0.01 0.00 -0.01 0.00 0.00 29.97 30.22 2kk4 h ARG 64 CO -0.00 1.00 -0.92 1.05 -3.11 0.00 0.00 179.97 177.99 2kk4 h GLU 65 N -0.16 0.51 0.00 0.20 -0.00 -0.78 -1.32 114.58 113.03 2kk4 h GLU 65 Ca -0.04 -0.51 0.00 0.00 -0.00 0.00 0.00 59.36 58.80 2kk4 h GLU 65 Cb 1.12 0.14 0.00 0.00 -0.00 0.00 0.00 28.75 30.01 2kk4 h GLU 65 CO 0.09 1.15 -0.14 1.37 -0.00 0.00 0.00 179.01 181.48 2kk4 h LEU 66 N 0.30 0.00 -0.13 3.06 8.10 -1.46 -1.33 115.31 123.84 2kk4 h LEU 66 Ca -0.08 -0.04 -0.02 0.00 0.11 0.00 0.00 57.88 57.84 2kk4 h LEU 66 Cb 1.55 0.00 -0.00 0.00 -0.44 0.00 0.00 40.66 41.77 2kk4 h LEU 66 CO 0.17 0.02 -0.01 1.23 -4.11 0.00 0.00 178.44 175.74 2kk4 h GLY 67 N 4.49 0.25 2.00 0.17 0.00 -1.01 -2.05 103.07 106.91 2kk4 h GLY 67 Ca 0.00 -0.19 -0.03 0.00 0.00 0.00 0.00 47.33 47.11 2kk4 h GLY 67 CO 0.00 0.18 -0.12 0.07 0.00 0.00 0.00 176.54 176.66 2kk4 h ARG 68 N -0.04 0.00 -0.14 4.80 0.11 -1.17 -1.84 114.38 116.10 2kk4 h ARG 68 Ca 0.04 0.00 -0.10 0.00 0.10 0.00 0.00 59.98 60.02 2kk4 h ARG 68 Cb 0.38 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.45 2kk4 h ARG 68 CO 0.01 0.12 -0.35 -0.22 0.10 0.00 0.00 179.97 179.63 2kk4 h LYS 69 N 0.00 0.29 -0.53 0.08 3.11 -1.28 -2.13 116.57 116.11 2kk4 h LYS 69 Ca -0.00 -0.12 -0.11 0.00 -2.81 0.00 0.00 60.65 57.61 2kk4 h LYS 69 Cb 0.91 -0.01 -0.02 0.00 -1.00 0.00 0.00 32.23 32.11 2kk4 h LYS 69 CO 0.02 0.61 -0.09 2.35 -2.81 0.00 0.00 179.45 179.52 2kk4 h TRP 70 N 0.25 1.12 -0.10 1.91 7.01 -0.77 -2.10 115.95 123.26 2kk4 h TRP 70 Ca 0.03 -0.23 0.03 0.00 2.11 0.00 0.00 58.89 60.83 2kk4 h TRP 70 Cb 0.75 -0.28 -0.00 0.00 -2.10 0.00 0.00 29.16 27.52 2kk4 h TRP 70 CO 0.02 1.04 0.13 -0.07 -2.79 0.00 0.00 178.44 176.76 2kk4 h LEU 71 N 0.87 0.00 0.00 0.65 -0.00 -0.87 0.16 115.31 116.13 2kk4 h LEU 71 Ca 0.14 0.00 -0.00 0.00 -0.00 0.00 0.00 57.88 58.02 2kk4 h LEU 71 Cb 0.66 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.32 2kk4 h LEU 71 CO 0.05 0.00 -0.00 -0.08 -0.00 0.00 0.00 178.44 178.40 2kk4 h GLU 72 N 0.00 -0.00 0.00 1.13 4.81 -1.13 -3.39 114.58 115.99 2kk4 h GLU 72 Ca 0.05 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.28 2kk4 h GLU 72 Cb 0.30 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.69 2kk4 h GLU 72 CO -0.00 0.91 0.00 1.05 -0.73 0.00 0.00 179.01 180.24 2kk4 h GLU 73 N -0.97 0.00 0.00 1.92 4.11 -0.71 -3.20 114.58 115.73 2kk4 h GLU 73 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.43 2kk4 h GLU 73 Cb 0.92 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.17 2kk4 h GLU 73 CO 0.00 0.00 0.00 0.36 0.07 0.00 0.00 179.01 179.44 2kk4 n LYS 74 N -2.96 0.10 0.33 1.06 -0.00 -0.02 -2.80 118.16 113.87 2kk4 n LYS 74 Ca 0.03 0.43 0.22 0.00 -0.00 0.00 0.00 58.31 58.98 2kk4 n LYS 74 Cb 0.42 -1.74 1.16 0.00 -0.00 0.00 0.00 35.03 34.87 2kk4 n LYS 74 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.40 178.06 2kk4 h SER 75 N 0.00 0.00 -4.02 -5.58 4.64 -1.81 -3.43 113.55 103.34 2kk4 h SER 75 Ca 0.00 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.79 2kk4 h SER 75 Cb 0.21 0.00 0.10 0.00 -0.31 0.00 0.00 62.40 62.40 2kk4 h SER 75 CO 0.00 0.00 0.56 -0.54 -0.87 0.00 0.00 176.83 175.98 2kk4 s LYS 76 N -4.19 3.47 0.64 4.77 1.02 -1.12 -5.01 119.74 119.31 2kk4 s LYS 76 Ca -0.05 2.03 -0.17 0.00 0.02 0.00 0.00 55.97 57.80 2kk4 s LYS 76 Cb 0.13 -2.36 -0.01 0.00 -0.52 0.00 0.00 37.83 35.07 2kk4 s LYS 76 CO 0.44 -0.87 1.19 -1.25 -0.92 0.00 0.00 175.35 173.94 2kk4 s PRO 77 N -2.77 2.74 -0.69 -1.68 0.04 -1.26 -4.88 135.00 126.49 2kk4 s PRO 77 Ca 0.67 1.72 -0.26 0.00 0.04 0.00 0.00 61.00 63.17 2kk4 s PRO 77 Cb -0.35 -1.91 -0.03 0.00 0.04 0.00 0.00 34.50 32.25 2kk4 s PRO 77 CO 0.42 -1.36 1.91 0.54 0.04 0.00 0.00 177.00 178.54 2kk4 s VAL 78 N -1.84 3.37 0.00 -0.36 0.11 -1.26 -4.57 120.40 115.84 2kk4 s VAL 78 Ca 0.74 0.03 0.00 0.00 -2.93 0.00 0.00 61.98 59.83 2kk4 s VAL 78 Cb -0.28 -3.93 0.00 0.00 -1.53 0.00 0.00 36.38 30.65 2kk4 s VAL 78 CO 0.37 -0.89 0.42 0.41 -3.33 0.00 0.00 175.10 172.08 2kk4 n THR 79 N 7.44 0.10 -2.07 5.04 -1.04 -1.26 -5.06 114.28 117.42 2kk4 n THR 79 Ca 0.27 -0.12 -0.43 0.00 -2.04 0.00 0.00 64.05 61.73 2kk4 n THR 79 Cb 0.51 1.21 -0.03 0.00 -1.82 0.00 0.00 70.33 70.20 2kk4 n THR 79 CO 0.00 0.00 0.00 -0.22 -0.64 0.00 0.00 175.07 174.21 2kk4 s LEU 80 N -0.10 3.50 0.05 -4.42 1.98 -1.26 -4.84 118.68 113.59 2kk4 s LEU 80 Ca 0.00 1.12 0.22 0.00 -2.89 0.00 0.00 54.13 52.58 2kk4 s LEU 80 Cb 0.00 -3.42 -0.19 0.00 0.66 0.00 0.00 46.19 43.24 2kk4 s LEU 80 CO 0.00 -1.72 0.73 1.21 -1.89 0.00 0.00 176.35 174.68 2kk4 n GLU 81 N 8.43 0.58 0.27 1.98 4.07 -1.26 -4.28 120.64 130.43 2kk4 n GLU 81 Ca 0.21 -0.07 0.17 0.00 -0.06 0.00 0.00 57.16 57.42 2kk4 n GLU 81 Cb 0.47 -1.62 0.73 0.00 -0.06 0.00 0.00 31.44 30.96 2kk4 n GLU 81 CO 0.00 0.00 0.00 0.93 -0.06 0.00 0.00 177.13 178.00 2kk4 h GLU 82 N 0.00 0.00 -0.32 5.31 3.07 -1.89 -1.80 114.58 118.96 2kk4 h GLU 82 Ca 0.00 0.00 0.02 0.00 -0.50 0.00 0.00 59.36 58.88 2kk4 h GLU 82 Cb 0.95 0.00 -0.02 0.00 -0.84 0.00 0.00 28.75 28.84 2kk4 h GLU 82 CO 0.00 0.00 0.17 1.25 -1.40 0.00 0.00 179.01 179.03 2kk4 h LEU 83 N 0.00 0.25 -8.41 1.33 6.46 -1.74 -3.40 115.31 109.80 2kk4 h LEU 83 Ca 0.00 0.01 -0.30 0.00 -0.12 0.00 0.00 57.88 57.47 2kk4 h LEU 83 Cb 0.44 -0.04 -0.02 0.00 -0.73 0.00 0.00 40.66 40.32 2kk4 h LEU 83 CO 0.00 0.19 0.90 -0.75 -0.62 0.00 0.00 178.44 178.16 2kk4 s LYS 84 N -6.16 2.19 0.00 1.25 2.20 -0.68 -4.85 119.74 113.70 2kk4 s LYS 84 Ca -0.13 0.54 0.08 0.00 -0.36 0.00 0.00 55.97 56.10 2kk4 s LYS 84 Cb 0.10 -4.72 -0.02 0.00 -1.51 0.00 0.00 37.83 31.68 2kk4 s LYS 84 CO 0.71 -3.51 -0.23 -1.54 -0.36 0.00 0.00 175.35 170.42 2kk4 s SER 85 N 9.85 3.33 0.31 1.43 1.04 -1.26 -5.05 113.70 123.35 2kk4 s SER 85 Ca 0.82 -0.46 0.07 0.00 0.48 0.00 0.00 55.95 56.86 2kk4 s SER 85 Cb -0.12 -0.44 0.50 0.00 0.10 0.00 0.00 66.02 66.06 2kk4 s SER 85 CO 0.13 0.30 1.73 0.22 0.98 0.00 0.00 173.24 176.60 2kk4 h TYR 86 N 5.14 0.27 -3.06 5.02 3.20 -1.99 -3.47 116.97 122.08 2kk4 h TYR 86 Ca -0.45 -0.07 -0.01 0.00 3.14 0.00 0.00 58.73 61.34 2kk4 h TYR 86 Cb 1.14 -0.06 0.01 0.00 1.54 0.00 0.00 36.73 39.35 2kk4 h TYR 86 CO 0.45 0.58 -0.04 0.41 -1.64 0.00 0.00 178.16 177.92 2kk4 n GLY 87 N -0.28 0.78 0.00 1.82 0.00 -1.26 -4.82 105.19 101.43 2kk4 n GLY 87 Ca -0.01 -0.25 0.10 0.00 0.00 0.00 0.00 46.02 45.86 2kk4 n GLY 87 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 2kk4 n PHE 88 N -1.56 0.00 -2.02 1.61 7.35 -1.26 -4.15 117.46 117.44 2kk4 n PHE 88 Ca -0.00 0.00 -0.26 0.00 -0.76 0.00 0.00 57.45 56.42 2kk4 n PHE 88 Cb 0.51 -0.04 -0.06 0.00 0.35 0.00 0.00 39.48 40.24 2kk4 n PHE 88 CO 0.00 0.00 0.00 0.20 -0.76 0.00 0.00 176.76 176.20 2kk4 s GLY 89 N -2.09 0.08 0.46 7.13 0.00 -1.26 -4.75 107.32 106.89 2kk4 s GLY 89 Ca 0.29 -1.69 0.25 0.00 0.00 0.00 0.00 44.72 43.56 2kk4 s GLY 89 CO 0.25 3.58 1.88 1.05 0.00 0.00 0.00 173.10 179.85 2kk4 h GLU 90 N 10.84 0.00 -7.70 2.90 4.11 -1.87 -3.44 114.58 119.42 2kk4 h GLU 90 Ca 0.13 0.00 -0.46 0.00 0.07 0.00 0.00 59.36 59.10 2kk4 h GLU 90 Cb 0.98 0.00 0.14 0.00 0.50 0.00 0.00 28.75 30.37 2kk4 h GLU 90 CO 1.20 0.21 0.40 -1.21 0.07 0.00 0.00 179.01 179.67 2kk4 s GLU 91 N -3.76 1.13 0.00 1.06 2.02 -1.26 -4.78 118.70 113.11 2kk4 s GLU 91 Ca -0.00 -0.13 0.00 0.00 0.02 0.00 0.00 54.97 54.86 2kk4 s GLU 91 Cb 0.11 -1.88 0.00 0.00 0.10 0.00 0.00 34.13 32.46 2kk4 s GLU 91 CO 0.63 -2.13 0.00 0.41 0.02 0.00 0.00 175.26 174.19 2kk4 n GLY 92 N -3.34 -0.12 0.33 -1.39 0.00 -1.26 -4.75 105.19 94.66 2kk4 n GLY 92 Ca 0.12 -0.93 0.18 0.00 0.00 0.00 0.00 46.02 45.38 2kk4 n GLY 92 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 173.32 174.37 2kk4 h GLU 93 N 0.00 0.00 -2.85 1.61 4.11 -1.94 -3.45 114.58 112.05 2kk4 h GLU 93 Ca 0.00 0.00 0.06 0.00 0.07 0.00 0.00 59.36 59.49 2kk4 h GLU 93 Cb 0.00 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.22 2kk4 h GLU 93 CO 0.00 0.00 0.32 0.20 0.07 0.00 0.00 179.01 179.60 2kk4 s GLY 94 N -4.02 0.07 0.00 1.06 0.00 -1.26 -5.11 107.32 98.06 2kk4 s GLY 94 Ca -0.05 -0.41 0.00 0.00 0.00 0.00 0.00 44.72 44.27 2kk4 s GLY 94 CO 0.49 0.10 0.00 -1.26 0.00 0.00 0.00 173.10 172.44