#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 -2.40 0.00 2.61 0.00 -1.26 -5.09 105.19 99.05 2kk4 n GLY 2 Ca 0.00 -1.75 0.00 0.00 0.00 0.00 0.00 46.02 44.27 2kk4 n GLY 2 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 2kk4 n HIS 3 N -0.19 -0.03 -1.41 1.61 8.25 -1.26 -5.15 115.22 117.04 2kk4 n HIS 3 Ca 0.00 0.00 -0.27 0.00 -0.26 0.00 0.00 57.72 57.19 2kk4 n HIS 3 Cb 0.00 0.00 0.21 0.00 1.12 0.00 0.00 29.99 31.32 2kk4 n HIS 3 CO 0.00 0.00 0.00 -1.33 0.64 0.00 0.00 176.34 175.65 2kk4 n MET 4 N 0.00 -2.15 0.09 -0.41 2.81 -1.26 -5.02 117.12 111.18 2kk4 n MET 4 Ca 0.00 -1.75 0.12 0.00 -1.81 0.00 0.00 57.70 54.25 2kk4 n MET 4 Cb 0.00 -1.40 0.05 0.00 -0.71 0.00 0.00 33.22 31.16 2kk4 n MET 4 CO 0.00 0.00 0.00 -0.44 1.51 0.00 0.00 175.97 177.04 2kk4 h ASP 5 N -2.14 0.00 1.24 7.83 3.32 -2.07 -3.36 116.42 121.25 2kk4 h ASP 5 Ca -0.39 -0.09 -0.00 0.00 0.02 0.00 0.00 57.03 56.57 2kk4 h ASP 5 Cb 1.13 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.68 2kk4 h ASP 5 CO 0.26 0.04 -0.76 -0.07 -1.72 0.00 0.00 179.24 177.00 2kk4 h LEU 6 N 0.00 0.00 -9.80 1.55 4.07 -2.01 -3.47 115.31 105.65 2kk4 h LEU 6 Ca 0.00 0.00 -0.52 0.00 0.08 0.00 0.00 57.88 57.44 2kk4 h LEU 6 Cb 0.91 0.00 0.05 0.00 1.08 0.00 0.00 40.66 42.71 2kk4 h LEU 6 CO 0.00 0.01 0.66 -0.51 -1.08 0.00 0.00 178.44 177.52 2kk4 s ILE 7 N -3.32 2.85 -0.79 1.22 2.07 -1.26 -4.99 121.20 116.98 2kk4 s ILE 7 Ca 0.01 0.78 0.01 0.00 -1.41 0.00 0.00 60.65 60.04 2kk4 s ILE 7 Cb 0.08 -3.50 0.19 0.00 0.13 0.00 0.00 42.46 39.37 2kk4 s ILE 7 CO 0.76 0.16 0.63 0.00 -1.91 0.00 0.00 174.94 174.58 2kk4 s MET 9 N -1.24 2.96 -0.01 0.00 -1.94 -1.26 -4.72 119.30 113.09 2kk4 s MET 9 Ca 0.25 1.41 -0.18 0.00 -1.71 0.00 0.00 55.69 55.46 2kk4 s MET 9 Cb -0.08 -1.97 -0.05 0.00 2.01 0.00 0.00 34.83 34.73 2kk4 s MET 9 CO -0.13 -1.13 0.52 0.71 -0.01 0.00 0.00 175.02 174.99 2kk4 s TYR 10 N -2.25 3.68 -0.11 -0.03 2.02 -1.06 -1.44 117.35 118.16 2kk4 s TYR 10 Ca 0.68 1.10 -0.18 0.00 -0.37 0.00 0.00 57.07 58.29 2kk4 s TYR 10 Cb -0.21 -2.50 -0.04 0.00 -0.40 0.00 0.00 41.96 38.81 2kk4 s TYR 10 CO 0.38 0.42 0.48 0.08 -1.57 0.00 0.00 175.55 175.35 2kk4 s VAL 11 N -0.39 5.18 -0.13 0.71 1.01 -0.71 -1.21 120.40 124.87 2kk4 s VAL 11 Ca 0.28 0.96 0.02 0.00 0.00 0.00 0.00 61.98 63.24 2kk4 s VAL 11 Cb -0.17 -3.82 0.00 0.00 0.00 0.00 0.00 36.38 32.39 2kk4 s VAL 11 CO 0.15 0.33 -0.20 -0.36 0.00 0.00 0.00 175.10 175.03 2kk4 s PHE 12 N 0.56 2.68 -0.97 5.22 0.40 -0.05 -1.21 117.98 124.62 2kk4 s PHE 12 Ca 0.26 -1.08 -0.24 0.00 -0.60 0.00 0.00 56.93 55.27 2kk4 s PHE 12 Cb -0.15 -1.80 0.03 0.00 0.51 0.00 0.00 43.02 41.61 2kk4 s PHE 12 CO 0.11 -0.46 1.52 0.21 0.70 0.00 0.00 175.22 177.29 2kk4 s LYS 13 N 0.60 3.38 3.13 0.44 2.47 0.75 -1.27 119.74 129.24 2kk4 s LYS 13 Ca -0.11 -0.88 0.00 0.00 -1.56 0.00 0.00 55.97 53.42 2kk4 s LYS 13 Cb -0.16 -5.18 0.00 0.00 -1.46 0.00 0.00 37.83 31.02 2kk4 s LYS 13 CO 0.03 -2.39 0.00 0.41 0.16 0.00 0.00 175.35 173.56 2kk4 n GLY 14 N 6.72 1.40 0.00 5.54 0.00 -0.27 -2.28 105.19 116.30 2kk4 n GLY 14 Ca 0.31 0.23 0.01 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 0.60 -2.75 1.61 0.00 -1.26 -4.81 120.64 114.02 2kk4 n GLU 15 Ca 0.00 -0.01 -0.37 0.00 0.00 0.00 0.00 57.16 56.78 2kk4 n GLU 15 Cb 0.00 -1.03 -0.06 0.00 0.00 0.00 0.00 31.44 30.35 2kk4 n GLU 15 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.13 175.30 2kk4 s GLU 16 N -2.09 4.56 -0.32 3.44 -1.05 -0.97 -4.98 118.70 117.29 2kk4 s GLU 16 Ca -0.01 1.36 -0.29 0.00 -0.15 0.00 0.00 54.97 55.89 2kk4 s GLU 16 Cb 0.01 -2.81 -0.01 0.00 -0.44 0.00 0.00 34.13 30.88 2kk4 s GLU 16 CO 0.06 0.25 1.65 0.45 0.95 0.00 0.00 175.26 178.62 2kk4 s SER 17 N -1.58 6.13 -0.15 0.83 0.15 -1.26 -0.18 113.70 117.65 2kk4 s SER 17 Ca 0.50 1.26 -0.24 0.00 0.70 0.00 0.00 55.95 58.17 2kk4 s SER 17 Cb -0.20 -2.53 -0.22 0.00 -1.71 0.00 0.00 66.02 61.37 2kk4 s SER 17 CO 0.25 -1.52 0.56 0.15 1.20 0.00 0.00 173.24 173.88 2kk4 h PHE 18 N 11.75 0.00 0.00 3.44 3.57 -1.47 -3.45 116.94 130.79 2kk4 h PHE 18 Ca -0.32 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.18 2kk4 h PHE 18 Cb 1.15 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.89 2kk4 h PHE 18 CO 0.95 0.98 0.00 0.41 -2.23 0.00 0.00 178.31 178.42 2kk4 n GLY 19 N 1.59 0.97 2.87 2.40 0.00 -0.56 -4.85 105.19 107.61 2kk4 n GLY 19 Ca -0.14 -0.02 -0.17 0.00 0.00 0.00 0.00 46.02 45.69 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 4.04 0.39 -0.51 1.61 -1.05 -1.05 -1.73 118.70 120.41 2kk4 s GLU 20 Ca 0.00 -0.03 -0.28 0.00 -0.15 0.00 0.00 54.97 54.51 2kk4 s GLU 20 Cb 0.00 -0.47 0.01 0.00 -0.44 0.00 0.00 34.13 33.23 2kk4 s GLU 20 CO 0.00 -0.05 1.46 0.45 0.95 0.00 0.00 175.26 178.08 2kk4 s SER 21 N 0.59 6.12 -0.22 0.83 0.15 -0.52 -1.04 113.70 119.61 2kk4 s SER 21 Ca -0.06 0.51 -0.02 0.00 0.70 0.00 0.00 55.95 57.08 2kk4 s SER 21 Cb -0.09 -2.54 -0.19 0.00 -1.71 0.00 0.00 66.02 61.48 2kk4 s SER 21 CO -0.01 -1.67 -0.07 0.00 1.20 0.00 0.00 173.24 172.69 2kk4 n ILE 22 N 6.98 1.57 -4.05 6.45 0.00 -0.86 -4.11 119.36 125.34 2kk4 n ILE 22 Ca 0.15 -0.57 -0.11 0.00 0.00 0.00 0.00 62.75 62.22 2kk4 n ILE 22 Cb 0.49 -1.54 -0.06 0.00 0.00 0.00 0.00 39.64 38.53 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 -6.72 0.19 -0.09 9.51 2.15 -1.06 -4.98 116.67 115.67 2kk4 s ASP 23 Ca -0.32 -1.14 -0.17 0.00 0.43 0.00 0.00 52.55 51.35 2kk4 s ASP 23 Cb 0.09 0.58 0.04 0.00 -0.30 0.00 0.00 42.92 43.32 2kk4 s ASP 23 CO 0.64 -1.14 0.42 0.54 -0.17 0.00 0.00 175.17 175.45 2kk4 s VAL 24 N -3.77 0.02 -0.07 1.11 0.11 -1.26 -0.65 120.40 115.90 2kk4 s VAL 24 Ca 0.27 -0.19 -0.03 0.00 -2.93 0.00 0.00 61.98 59.11 2kk4 s VAL 24 Cb 0.01 -0.66 0.04 0.00 -1.53 0.00 0.00 36.38 34.24 2kk4 s VAL 24 CO 0.12 -0.10 0.14 -0.72 -3.33 0.00 0.00 175.10 171.21 2kk4 s TYR 25 N -0.56 -0.15 0.00 1.54 1.13 -0.68 -4.92 117.35 113.71 2kk4 s TYR 25 Ca -0.07 0.48 0.00 0.00 -1.41 0.00 0.00 57.07 56.08 2kk4 s TYR 25 Cb -0.04 -0.15 0.00 0.00 -1.10 0.00 0.00 41.96 40.67 2kk4 s TYR 25 CO 0.03 -0.19 0.00 0.41 -2.51 0.00 0.00 175.55 173.29 2kk4 n GLY 26 N 4.52 0.99 0.00 5.49 0.00 -1.26 -1.25 105.19 113.68 2kk4 n GLY 26 Ca -0.21 0.48 0.07 0.00 0.00 0.00 0.00 46.02 46.36 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 10.73 1.22 -4.45 1.61 2.03 -1.26 -4.95 116.55 121.49 2kk4 n ASP 27 Ca 0.00 -0.40 -0.44 0.00 0.52 0.00 0.00 54.79 54.48 2kk4 n ASP 27 Cb 0.00 1.34 -0.08 0.00 -0.72 0.00 0.00 41.12 41.66 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 -2.65 3.17 -0.35 -0.67 2.02 -0.38 -1.79 117.35 116.69 2kk4 s TYR 28 Ca -0.00 -0.59 -0.29 0.00 -0.37 0.00 0.00 57.07 55.82 2kk4 s TYR 28 Cb 0.10 -3.10 0.01 0.00 -0.40 0.00 0.00 41.96 38.57 2kk4 s TYR 28 CO 0.58 -0.80 1.30 -1.17 -1.57 0.00 0.00 175.55 173.89 2kk4 s LEU 29 N 2.07 3.78 -0.48 -1.29 2.96 0.63 -1.68 118.68 124.68 2kk4 s LEU 29 Ca 0.10 1.02 -0.28 0.00 -0.22 0.00 0.00 54.13 54.75 2kk4 s LEU 29 Cb -0.20 -3.54 0.01 0.00 0.50 0.00 0.00 46.19 42.96 2kk4 s LEU 29 CO 0.11 -1.18 1.42 -0.63 -1.32 0.00 0.00 176.35 174.75 2kk4 s ILE 30 N 4.61 3.84 -0.34 6.68 -1.09 0.18 -1.37 121.20 133.72 2kk4 s ILE 30 Ca 0.56 0.80 -0.11 0.00 -2.23 0.00 0.00 60.65 59.68 2kk4 s ILE 30 Cb -0.15 -4.30 0.00 0.00 -1.58 0.00 0.00 42.46 36.44 2kk4 s ILE 30 CO 0.26 -0.93 0.18 -0.69 -1.23 0.00 0.00 174.94 172.53 2kk4 s VAL 31 N 5.78 4.69 -0.30 2.92 1.01 -0.59 -2.04 120.40 131.87 2kk4 s VAL 31 Ca 0.58 -0.55 -0.29 0.00 0.00 0.00 0.00 61.98 61.71 2kk4 s VAL 31 Cb -0.12 -3.47 0.00 0.00 0.00 0.00 0.00 36.38 32.79 2kk4 s VAL 31 CO 0.29 -0.05 1.30 -0.75 0.00 0.00 0.00 175.10 175.89 2kk4 s LYS 32 N 1.61 3.92 -0.07 2.72 2.47 -0.20 -1.50 119.74 128.68 2kk4 s LYS 32 Ca 0.04 1.24 0.02 0.00 -1.56 0.00 0.00 55.97 55.71 2kk4 s LYS 32 Cb -0.18 -3.88 0.01 0.00 -1.46 0.00 0.00 37.83 32.33 2kk4 s LYS 32 CO 0.07 -1.12 -0.14 0.14 0.16 0.00 0.00 175.35 174.46 2kk4 s VAL 33 N 4.37 1.27 0.00 4.02 -7.23 -0.36 -2.53 120.40 119.94 2kk4 s VAL 33 Ca 0.56 -0.56 0.00 0.00 -1.81 0.00 0.00 61.98 60.17 2kk4 s VAL 33 Cb -0.16 -1.15 0.00 0.00 0.56 0.00 0.00 36.38 35.63 2kk4 s VAL 33 CO 0.23 0.39 0.00 0.61 -0.31 0.00 0.00 175.10 176.02 2kk4 n GLY 34 N 3.79 0.47 0.00 2.32 0.00 -1.26 -1.47 105.19 109.04 2kk4 n GLY 34 Ca -0.22 0.58 0.00 0.00 0.00 0.00 0.00 46.02 46.37 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 0.36 -4.32 2.61 -2.24 -1.26 -5.10 114.28 104.33 2kk4 n THR 35 Ca 0.00 -0.53 -0.16 0.00 -2.27 0.00 0.00 64.05 61.09 2kk4 n THR 35 Cb 0.00 0.97 -0.10 0.00 -2.10 0.00 0.00 70.33 69.10 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 -0.36 1.40 -0.18 -0.78 2.02 -0.54 -5.16 118.70 115.10 2kk4 s GLU 36 Ca 0.00 -1.76 -0.02 0.00 0.02 0.00 0.00 54.97 53.21 2kk4 s GLU 36 Cb 0.00 -0.29 -0.01 0.00 0.10 0.00 0.00 34.13 33.93 2kk4 s GLU 36 CO 0.00 -0.28 -0.08 -0.06 0.02 0.00 0.00 175.26 174.86 2kk4 s PHE 37 N -3.73 2.91 -0.29 1.61 0.08 -1.26 -1.22 117.98 116.07 2kk4 s PHE 37 Ca 0.37 -0.84 -0.07 0.00 0.12 0.00 0.00 56.93 56.50 2kk4 s PHE 37 Cb 0.08 -2.00 0.00 0.00 -0.57 0.00 0.00 43.02 40.53 2kk4 s PHE 37 CO 0.13 -0.42 0.09 -0.51 -0.10 0.00 0.00 175.22 174.42 2kk4 s LEU 38 N 1.03 3.85 -0.91 -0.37 1.02 -0.56 -4.23 118.68 118.51 2kk4 s LEU 38 Ca -0.00 -0.61 -0.25 0.00 0.02 0.00 0.00 54.13 53.29 2kk4 s LEU 38 Cb -0.15 -1.91 0.03 0.00 0.02 0.00 0.00 46.19 44.19 2kk4 s LEU 38 CO -0.01 -0.17 1.44 0.00 0.02 0.00 0.00 176.35 177.63 2kk4 s ALA 39 N 1.54 2.64 -0.01 4.21 0.00 -0.63 -1.54 121.76 127.96 2kk4 s ALA 39 Ca 0.03 -1.86 -0.20 0.00 0.00 0.00 0.00 51.96 49.93 2kk4 s ALA 39 Cb -0.17 -4.44 -0.05 0.00 0.00 0.00 0.00 23.12 18.46 2kk4 s ALA 39 CO 0.03 -3.60 0.59 0.14 0.00 0.00 0.00 175.76 172.92 2kk4 s VAL 40 N 5.71 4.94 0.57 0.00 -7.23 -0.47 -4.65 120.40 119.26 2kk4 s VAL 40 Ca 0.45 1.23 -0.17 0.00 -1.81 0.00 0.00 61.98 61.67 2kk4 s VAL 40 Cb -0.03 -3.92 -0.05 0.00 0.56 0.00 0.00 36.38 32.93 2kk4 s VAL 40 CO -0.00 0.41 1.07 -2.16 -0.31 0.00 0.00 175.10 174.10 2kk4 s PRO 41 N -0.11 3.39 0.52 4.82 0.04 -1.26 -0.27 135.00 142.13 2kk4 s PRO 41 Ca 0.31 1.31 0.28 0.00 0.04 0.00 0.00 61.00 62.93 2kk4 s PRO 41 Cb -0.18 -2.04 1.41 0.00 0.04 0.00 0.00 34.50 33.74 2kk4 s PRO 41 CO 0.17 -0.77 2.05 0.87 0.04 0.00 0.00 177.00 179.36 2kk4 h LYS 42 N 0.76 0.00 0.00 4.56 1.79 -1.72 -1.11 116.57 120.84 2kk4 h LYS 42 Ca -0.48 0.00 -0.04 0.00 -2.18 0.00 0.00 60.65 57.95 2kk4 h LYS 42 Cb 1.23 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 31.87 2kk4 h LYS 42 CO 0.57 0.12 -0.19 1.57 -1.08 0.00 0.00 179.45 180.45 2kk4 h LYS 43 N 0.00 0.00 -0.38 3.15 2.10 -1.93 -2.36 116.57 117.16 2kk4 h LYS 43 Ca -0.00 0.00 -0.13 0.00 -2.00 0.00 0.00 60.65 58.52 2kk4 h LYS 43 Cb 0.38 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.71 2kk4 h LYS 43 CO 0.02 0.19 -0.27 1.03 -2.00 0.00 0.00 179.45 178.41 2kk4 h SER 44 N 0.00 0.90 -2.58 7.07 0.87 -1.45 -3.42 113.55 114.94 2kk4 h SER 44 Ca -0.00 -0.44 -0.57 0.00 -1.23 0.00 0.00 61.79 59.56 2kk4 h SER 44 Cb 0.46 -0.25 -0.02 0.00 -0.44 0.00 0.00 62.40 62.16 2kk4 h SER 44 CO 0.02 1.14 1.21 -0.63 -0.53 0.00 0.00 176.83 178.05 2kk4 s ILE 45 N -4.50 3.48 -0.10 2.23 1.09 -0.89 -1.38 121.20 121.12 2kk4 s ILE 45 Ca -0.12 0.53 -0.27 0.00 -1.10 0.00 0.00 60.65 59.69 2kk4 s ILE 45 Cb 0.10 -3.50 -0.26 0.00 -1.06 0.00 0.00 42.46 37.75 2kk4 s ILE 45 CO 0.85 -0.22 0.86 0.11 -0.10 0.00 0.00 174.94 176.45 2kk4 h LYS 46 N 11.56 0.07 -2.13 2.79 1.79 -1.03 -3.48 116.57 126.13 2kk4 h LYS 46 Ca -0.37 -0.11 -0.05 0.00 -2.18 0.00 0.00 60.65 57.94 2kk4 h LYS 46 Cb 1.18 0.04 -0.22 0.00 -1.58 0.00 0.00 32.23 31.65 2kk4 h LYS 46 CO 0.99 0.99 0.06 0.45 -1.08 0.00 0.00 179.45 180.86 2kk4 s SER 47 N -6.32 -0.70 0.10 0.86 0.15 -1.21 -5.06 113.70 101.52 2kk4 s SER 47 Ca -0.17 1.34 -0.30 0.00 0.70 0.00 0.00 55.95 57.52 2kk4 s SER 47 Cb -0.02 1.35 -0.06 0.00 -1.71 0.00 0.00 66.02 65.59 2kk4 s SER 47 CO 0.72 -0.23 1.04 0.54 1.20 0.00 0.00 173.24 176.51 2kk4 s VAL 48 N 0.41 4.34 0.51 4.45 0.11 -1.26 -1.94 120.40 127.02 2kk4 s VAL 48 Ca -0.00 1.85 0.03 0.00 -2.93 0.00 0.00 61.98 60.93 2kk4 s VAL 48 Cb -0.05 -4.18 -0.00 0.00 -1.53 0.00 0.00 36.38 30.62 2kk4 s VAL 48 CO -0.00 0.24 0.15 -1.61 -3.33 0.00 0.00 175.10 170.55 2kk4 s GLU 49 N 0.29 2.21 -0.74 1.54 0.41 -0.37 -4.98 118.70 117.06 2kk4 s GLU 49 Ca 0.51 -2.23 -0.26 0.00 -0.41 0.00 0.00 54.97 52.58 2kk4 s GLU 49 Cb -0.25 -1.75 -0.09 0.00 -1.78 0.00 0.00 34.13 30.26 2kk4 s GLU 49 CO 0.31 -0.42 2.21 0.16 -0.49 0.00 0.00 175.26 177.03 2kk4 s ASP 50 N -4.01 4.50 0.00 -0.19 -4.77 -1.26 -2.62 116.67 108.32 2kk4 s ASP 50 Ca 0.18 0.08 0.00 0.00 -3.30 0.00 0.00 52.55 49.51 2kk4 s ASP 50 Cb 0.01 -2.54 0.00 0.00 -1.09 0.00 0.00 42.92 39.30 2kk4 s ASP 50 CO 0.11 -3.20 0.00 0.61 0.70 0.00 0.00 175.17 173.39 2kk4 n GLY 51 N 6.54 0.67 3.35 2.12 0.00 -1.26 -5.01 105.19 111.60 2kk4 n GLY 51 Ca 0.40 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 46.23 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 -0.09 1.36 -0.27 1.61 0.52 -1.08 -2.57 118.95 118.42 2kk4 s ARG 52 Ca 0.00 -1.64 -0.02 0.00 -0.52 0.00 0.00 55.73 53.55 2kk4 s ARG 52 Cb 0.00 -0.98 0.09 0.00 0.52 0.00 0.00 34.95 34.57 2kk4 s ARG 52 CO 0.00 0.08 0.08 0.42 0.02 0.00 0.00 175.30 175.90 2kk4 s ILE 53 N -3.10 0.70 -0.23 1.52 -1.09 -0.35 -1.24 121.20 117.42 2kk4 s ILE 53 Ca 0.25 -1.08 -0.26 0.00 -2.23 0.00 0.00 60.65 57.32 2kk4 s ILE 53 Cb 0.02 -1.42 -0.00 0.00 -1.58 0.00 0.00 42.46 39.48 2kk4 s ILE 53 CO 0.08 -0.52 0.89 -0.69 -1.23 0.00 0.00 174.94 173.46 2kk4 s VAL 54 N 1.73 4.80 0.01 2.92 1.01 -0.82 -0.87 120.40 129.19 2kk4 s VAL 54 Ca 0.06 1.71 0.02 0.00 0.00 0.00 0.00 61.98 63.77 2kk4 s VAL 54 Cb -0.17 -4.18 -0.04 0.00 0.00 0.00 0.00 36.38 32.00 2kk4 s VAL 54 CO -0.21 -0.09 -0.02 0.27 0.00 0.00 0.00 175.10 175.05 2kk4 s ILE 55 N 2.82 3.96 -0.18 2.22 -4.36 -0.40 -0.49 121.20 124.77 2kk4 s ILE 55 Ca 0.38 -0.71 -0.15 0.00 -0.26 0.00 0.00 60.65 59.91 2kk4 s ILE 55 Cb -0.15 -2.77 -0.11 0.00 1.25 0.00 0.00 42.46 40.68 2kk4 s ILE 55 CO 0.08 0.35 -0.03 0.61 0.24 0.00 0.00 174.94 176.19 2kk4 n GLY 56 N 1.35 -0.85 3.58 6.27 0.00 -0.48 -1.11 105.19 113.95 2kk4 n GLY 56 Ca -0.14 -0.05 -0.05 0.00 0.00 0.00 0.00 46.02 45.78 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 -2.35 0.38 0.09 1.61 -1.05 -1.26 -4.75 118.70 111.37 2kk4 s GLU 57 Ca -0.23 -0.12 -0.26 0.00 -0.15 0.00 0.00 54.97 54.20 2kk4 s GLU 57 Cb 0.05 0.17 0.09 0.00 -0.44 0.00 0.00 34.13 34.00 2kk4 s GLU 57 CO 0.41 -0.16 1.12 -0.59 0.95 0.00 0.00 175.26 176.99 2kk4 s PHE 58 N -2.42 -0.02 -1.06 4.83 -0.71 -1.26 -4.61 117.98 112.74 2kk4 s PHE 58 Ca 0.08 -0.23 -0.23 0.00 -1.04 0.00 0.00 56.93 55.52 2kk4 s PHE 58 Cb -0.01 0.62 -0.01 0.00 -1.21 0.00 0.00 43.02 42.41 2kk4 s PHE 58 CO -0.05 -0.62 1.76 0.16 -1.34 0.00 0.00 175.22 175.13 2kk4 s ASP 59 N -3.23 5.79 0.15 1.98 -4.77 -1.26 -4.83 116.67 110.51 2kk4 s ASP 59 Ca 0.18 -1.38 -0.09 0.00 -3.30 0.00 0.00 52.55 47.96 2kk4 s ASP 59 Cb 0.00 -2.57 -0.02 0.00 -1.09 0.00 0.00 42.92 39.24 2kk4 s ASP 59 CO 0.01 -2.19 1.44 1.05 0.70 0.00 0.00 175.17 176.18 2kk4 h GLU 60 N 9.95 0.78 -0.55 2.11 4.11 -1.97 0.54 114.58 129.55 2kk4 h GLU 60 Ca 0.21 -0.49 -0.08 0.00 0.07 0.00 0.00 59.36 59.07 2kk4 h GLU 60 Cb 0.97 0.05 -0.02 0.00 0.50 0.00 0.00 28.75 30.25 2kk4 h GLU 60 CO 1.32 1.12 0.02 1.05 0.07 0.00 0.00 179.01 182.59 2kk4 h GLU 61 N 0.60 0.92 0.07 1.06 4.11 -2.00 -1.91 114.58 117.43 2kk4 h GLU 61 Ca 0.02 -0.26 -0.25 0.00 0.07 0.00 0.00 59.36 58.94 2kk4 h GLU 61 Cb 1.12 -0.10 -0.01 0.00 0.50 0.00 0.00 28.75 30.26 2kk4 h GLU 61 CO 0.11 0.90 -1.19 0.93 0.07 0.00 0.00 179.01 179.83 2kk4 h GLU 62 N 0.86 0.15 0.00 1.06 5.08 -1.95 -2.81 114.58 116.96 2kk4 h GLU 62 Ca 0.16 -0.25 -0.04 0.00 -1.00 0.00 0.00 59.36 58.23 2kk4 h GLU 62 Cb 0.47 0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.81 2kk4 h GLU 62 CO 0.02 1.09 -0.21 0.00 -1.00 0.00 0.00 179.01 178.91 2kk4 h ALA 63 N 0.76 1.28 0.07 3.43 0.00 -0.82 -0.62 119.26 123.36 2kk4 h ALA 63 Ca -0.10 -0.19 -0.00 0.00 0.00 0.00 0.00 54.91 54.61 2kk4 h ALA 63 Cb 1.90 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.65 2kk4 h ALA 63 CO 0.16 0.27 -0.03 -0.09 0.00 0.00 0.00 179.25 179.56 2kk4 h ARG 64 N 0.00 -0.09 -0.22 0.00 2.43 -1.28 0.19 114.38 115.41 2kk4 h ARG 64 Ca -0.00 0.01 -0.14 0.00 -0.81 0.00 0.00 59.98 59.04 2kk4 h ARG 64 Cb 0.50 0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 30.06 2kk4 h ARG 64 CO 0.03 0.46 -0.44 1.05 -1.51 0.00 0.00 179.97 179.56 2kk4 h GLU 65 N -0.73 0.54 0.00 0.20 4.11 -1.43 -1.37 114.58 115.91 2kk4 h GLU 65 Ca -0.01 -0.29 0.00 0.00 0.07 0.00 0.00 59.36 59.13 2kk4 h GLU 65 Cb 0.59 0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.85 2kk4 h GLU 65 CO 0.02 0.88 -0.22 1.47 0.07 0.00 0.00 179.01 181.22 2kk4 n LEU 66 N -4.01 0.64 0.17 3.06 -0.00 -0.25 -2.23 117.00 114.38 2kk4 n LEU 66 Ca -0.02 0.42 0.03 0.00 -0.00 0.00 0.00 56.01 56.44 2kk4 n LEU 66 Cb 0.53 -0.30 0.26 0.00 -0.00 0.00 0.00 43.42 43.91 2kk4 n LEU 66 CO 0.45 -0.10 0.60 1.23 -0.00 0.00 0.00 177.39 179.57 2kk4 h GLY 67 N 4.62 0.00 1.36 1.47 0.00 -0.03 -1.50 103.07 108.98 2kk4 h GLY 67 Ca 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 47.33 47.18 2kk4 h GLY 67 CO 0.00 0.00 -0.43 -0.09 0.00 0.00 0.00 176.54 176.02 2kk4 h ARG 68 N 0.00 0.70 -0.67 4.80 9.65 -0.94 -2.57 114.38 125.34 2kk4 h ARG 68 Ca -0.00 -0.38 0.02 0.00 -1.10 0.00 0.00 59.98 58.51 2kk4 h ARG 68 Cb 1.00 0.02 -0.03 0.00 -1.39 0.00 0.00 29.97 29.56 2kk4 h ARG 68 CO 0.06 0.99 0.45 -0.22 2.80 0.00 0.00 179.97 184.05 2kk4 h LYS 69 N 0.57 0.85 0.41 0.20 1.63 -1.09 0.22 116.57 119.35 2kk4 h LYS 69 Ca 0.04 -0.05 -0.02 0.00 -0.85 0.00 0.00 60.65 59.77 2kk4 h LYS 69 Cb 0.97 -0.19 0.00 0.00 -0.60 0.00 0.00 32.23 32.42 2kk4 h LYS 69 CO 0.09 0.56 -0.20 2.35 -3.45 0.00 0.00 179.45 178.81 2kk4 h TRP 70 N 0.87 -0.51 -0.76 1.91 7.01 -1.20 -0.44 115.95 122.84 2kk4 h TRP 70 Ca 0.25 -0.01 0.13 0.00 2.11 0.00 0.00 58.89 61.37 2kk4 h TRP 70 Cb -0.04 0.17 -0.05 0.00 -2.10 0.00 0.00 29.16 27.13 2kk4 h TRP 70 CO -0.00 -0.29 0.50 -0.07 -2.79 0.00 0.00 178.44 175.79 2kk4 h LEU 71 N -0.60 0.48 -0.41 0.65 3.38 -1.03 -0.54 115.31 117.25 2kk4 h LEU 71 Ca -0.06 0.02 -0.18 0.00 0.09 0.00 0.00 57.88 57.75 2kk4 h LEU 71 Cb 0.45 -0.08 -0.00 0.00 0.09 0.00 0.00 40.66 41.12 2kk4 h LEU 71 CO 0.09 0.26 -0.71 -0.08 0.09 0.00 0.00 178.44 178.10 2kk4 h GLU 72 N 0.52 0.44 0.00 1.13 4.81 -0.35 -2.54 114.58 118.59 2kk4 h GLU 72 Ca 0.37 -0.35 -0.07 0.00 -0.13 0.00 0.00 59.36 59.18 2kk4 h GLU 72 Cb 0.71 0.07 -0.01 0.00 0.63 0.00 0.00 28.75 30.15 2kk4 h GLU 72 CO -0.13 0.98 -0.31 1.05 -0.73 0.00 0.00 179.01 179.87 2kk4 h GLU 73 N 0.31 0.00 0.00 1.92 -0.00 -0.26 -2.64 114.58 113.91 2kk4 h GLU 73 Ca -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.33 2kk4 h GLU 73 Cb 1.28 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 30.03 2kk4 h GLU 73 CO 0.12 0.31 0.00 1.63 -0.00 0.00 0.00 179.01 181.08 2kk4 n LYS 74 N -3.25 0.18 -3.05 1.06 4.76 -0.29 -4.88 118.16 112.69 2kk4 n LYS 74 Ca 0.02 0.17 -0.12 0.00 -2.87 0.00 0.00 58.31 55.50 2kk4 n LYS 74 Cb 0.59 -1.50 0.04 0.00 -1.84 0.00 0.00 35.03 32.32 2kk4 n LYS 74 CO 0.00 0.00 0.00 0.43 -1.37 0.00 0.00 177.40 176.46 2kk4 n SER 75 N -1.30 -4.20 -4.73 4.39 7.64 -0.99 -4.99 113.62 109.43 2kk4 n SER 75 Ca 0.06 -0.27 -0.42 0.00 1.01 0.00 0.00 58.87 59.25 2kk4 n SER 75 Cb 0.11 -2.78 -0.02 0.00 -1.01 0.00 0.00 64.21 60.50 2kk4 n SER 75 CO 0.00 0.00 0.00 0.29 -3.01 0.00 0.00 175.04 172.32 2kk4 n LYS 76 N -2.77 2.78 -1.94 1.43 4.76 -1.10 -4.95 118.16 116.37 2kk4 n LYS 76 Ca 0.00 1.00 -0.41 0.00 -2.87 0.00 0.00 58.31 56.03 2kk4 n LYS 76 Cb 0.53 -2.83 -0.01 0.00 -1.84 0.00 0.00 35.03 30.88 2kk4 n LYS 76 CO 0.00 0.00 0.00 -1.25 -1.37 0.00 0.00 177.40 174.78 2kk4 s PRO 77 N 0.53 4.22 0.00 1.97 0.04 -1.26 -4.91 135.00 135.59 2kk4 s PRO 77 Ca 0.71 2.41 0.00 0.00 0.04 0.00 0.00 61.00 64.15 2kk4 s PRO 77 Cb -0.49 -3.03 0.00 0.00 0.04 0.00 0.00 34.50 31.02 2kk4 s PRO 77 CO 0.38 -0.40 0.82 1.33 0.04 0.00 0.00 177.00 179.18 2kk4 n VAL 78 N 0.96 0.00 -0.29 -0.36 0.24 -1.26 -3.99 118.33 113.63 2kk4 n VAL 78 Ca 0.02 0.00 0.07 0.00 -2.04 0.00 0.00 64.34 62.39 2kk4 n VAL 78 Cb 0.40 -0.09 0.22 0.00 -1.47 0.00 0.00 33.84 32.90 2kk4 n VAL 78 CO 0.00 0.00 0.00 0.74 -2.14 0.00 0.00 176.83 175.43 2kk4 h THR 79 N 0.00 0.70 -3.47 3.34 2.02 -1.94 -3.35 112.91 110.22 2kk4 h THR 79 Ca 0.00 -0.20 -0.52 0.00 0.77 0.00 0.00 66.41 66.46 2kk4 h THR 79 Cb 0.01 0.08 0.03 0.00 -1.74 0.00 0.00 68.15 66.53 2kk4 h THR 79 CO 0.00 0.10 0.61 -0.76 0.37 0.00 0.00 175.52 175.85 2kk4 s LEU 80 N -10.38 4.43 0.18 2.58 2.01 -1.26 -4.95 118.68 111.29 2kk4 s LEU 80 Ca -0.12 2.36 -0.09 0.00 0.01 0.00 0.00 54.13 56.29 2kk4 s LEU 80 Cb 0.22 -3.61 0.07 0.00 0.01 0.00 0.00 46.19 42.87 2kk4 s LEU 80 CO 0.78 -0.46 1.63 -0.08 1.01 0.00 0.00 176.35 179.23 2kk4 h GLU 81 N 5.14 1.07 -0.61 1.70 4.57 -1.96 -1.52 114.58 122.97 2kk4 h GLU 81 Ca -0.45 -0.35 -0.03 0.00 -1.18 0.00 0.00 59.36 57.35 2kk4 h GLU 81 Cb 1.21 -0.09 -0.03 0.00 -0.16 0.00 0.00 28.75 29.69 2kk4 h GLU 81 CO 0.75 1.05 0.26 0.93 -1.18 0.00 0.00 179.01 180.82 2kk4 h GLU 82 N 0.97 0.88 0.00 1.92 4.39 -1.92 -2.57 114.58 118.24 2kk4 h GLU 82 Ca 0.17 -0.13 -0.05 0.00 0.34 0.00 0.00 59.36 59.69 2kk4 h GLU 82 Cb 0.59 -0.16 -0.01 0.00 -0.10 0.00 0.00 28.75 29.08 2kk4 h GLU 82 CO 0.04 0.71 -0.23 1.25 -1.16 0.00 0.00 179.01 179.61 2kk4 h LEU 83 N 0.87 0.00 -0.09 1.33 6.46 -1.76 -3.23 115.31 118.89 2kk4 h LEU 83 Ca 0.21 0.00 0.00 0.00 -0.12 0.00 0.00 57.88 57.97 2kk4 h LEU 83 Cb 0.15 0.00 0.00 0.00 -0.73 0.00 0.00 40.66 40.08 2kk4 h LEU 83 CO -0.02 0.23 0.00 1.17 -0.62 0.00 0.00 178.44 179.20 2kk4 n LYS 84 N -3.20 0.03 -1.73 1.25 4.81 -0.61 -4.66 118.16 114.06 2kk4 n LYS 84 Ca 0.02 0.23 -0.22 0.00 -0.87 0.00 0.00 58.31 57.48 2kk4 n LYS 84 Cb 0.58 -1.56 -0.06 0.00 0.02 0.00 0.00 35.03 34.01 2kk4 n LYS 84 CO 0.00 0.00 0.00 -1.54 1.17 0.00 0.00 177.40 177.03 2kk4 s SER 85 N -3.22 4.38 -0.06 3.14 1.04 -1.22 -4.93 113.70 112.83 2kk4 s SER 85 Ca 0.08 0.02 -0.30 0.00 0.48 0.00 0.00 55.95 56.23 2kk4 s SER 85 Cb 0.11 -2.54 -0.04 0.00 0.10 0.00 0.00 66.02 63.65 2kk4 s SER 85 CO 0.34 -3.35 1.28 -0.47 0.98 0.00 0.00 173.24 172.02 2kk4 s TYR 86 N 12.82 3.01 0.00 5.02 5.04 -1.26 -5.00 117.35 136.98 2kk4 s TYR 86 Ca 0.86 1.05 0.00 0.00 -2.44 0.00 0.00 57.07 56.53 2kk4 s TYR 86 Cb -0.12 -3.51 0.00 0.00 0.35 0.00 0.00 41.96 38.68 2kk4 s TYR 86 CO 0.09 -1.74 0.00 0.41 -1.34 0.00 0.00 175.55 172.97 2kk4 n GLY 87 N 3.50 1.30 1.96 8.97 0.00 -1.26 -5.03 105.19 114.63 2kk4 n GLY 87 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.14 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 -0.78 -2.42 -2.69 1.61 3.72 -1.26 -5.05 117.46 110.59 2kk4 n PHE 88 Ca 0.00 0.43 -0.05 0.00 -0.05 0.00 0.00 57.45 57.77 2kk4 n PHE 88 Cb 0.00 0.57 0.10 0.00 -0.94 0.00 0.00 39.48 39.20 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 1.59 -0.85 0.05 1.37 0.00 -1.26 -4.99 105.19 101.10 2kk4 n GLY 89 Ca 0.00 0.60 0.11 0.00 0.00 0.00 0.00 46.02 46.73 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 0.70 0.13 -4.25 1.61 0.00 -1.26 -4.80 120.64 112.78 2kk4 n GLU 90 Ca -0.00 -0.10 -0.30 0.00 0.00 0.00 0.00 57.16 56.75 2kk4 n GLU 90 Cb 0.72 -1.50 -0.16 0.00 0.00 0.00 0.00 31.44 30.50 2kk4 n GLU 90 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.13 175.13 2kk4 s GLU 91 N -2.94 2.47 0.00 3.44 2.12 -1.26 -4.87 118.70 117.66 2kk4 s GLU 91 Ca 0.10 -0.64 0.00 0.00 0.36 0.00 0.00 54.97 54.80 2kk4 s GLU 91 Cb 0.17 -2.15 0.00 0.00 0.26 0.00 0.00 34.13 32.40 2kk4 s GLU 91 CO 0.78 -0.15 0.00 0.41 -0.54 0.00 0.00 175.26 175.76 2kk4 n GLY 92 N 4.49 -1.96 2.42 -1.50 0.00 -1.26 -5.04 105.19 102.34 2kk4 n GLY 92 Ca -0.18 0.78 -0.20 0.00 0.00 0.00 0.00 46.02 46.42 2kk4 n GLY 92 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2kk4 n GLU 93 N 0.00 -1.71 0.00 1.61 -0.58 -1.26 -4.99 120.64 113.70 2kk4 n GLU 93 Ca 0.00 0.99 0.00 0.00 -0.42 0.00 0.00 57.16 57.73 2kk4 n GLU 93 Cb 0.00 -5.60 0.00 0.00 -0.57 0.00 0.00 31.44 25.27 2kk4 n GLU 93 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 2kk4 n GLY 94 N -0.88 -0.42 0.00 0.62 0.00 -1.26 -5.33 105.19 97.92 2kk4 n GLY 94 Ca -0.23 -1.62 0.10 0.00 0.00 0.00 0.00 46.02 44.28 2kk4 n GLY 94 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76