#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 1.48 2.65 2.61 0.00 -1.26 -4.95 105.19 105.72 2kk4 n GLY 2 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.89 2kk4 n GLY 2 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89 2kk4 n HIS 3 N -0.38 0.00 -2.77 1.61 -0.00 -1.26 -4.98 115.22 107.45 2kk4 n HIS 3 Ca 0.00 0.00 -0.22 0.00 -0.00 0.00 0.00 57.72 57.50 2kk4 n HIS 3 Cb 0.00 -2.73 0.09 0.00 -0.00 0.00 0.00 29.99 27.34 2kk4 n HIS 3 CO 0.00 0.00 0.00 -1.64 -0.00 0.00 0.00 176.34 174.70 2kk4 s MET 4 N -3.02 1.93 0.12 1.57 -1.94 -1.26 -5.03 119.30 111.66 2kk4 s MET 4 Ca 0.00 -1.32 -0.20 0.00 -1.71 0.00 0.00 55.69 52.46 2kk4 s MET 4 Cb 0.00 -2.46 -0.05 0.00 2.01 0.00 0.00 34.83 34.33 2kk4 s MET 4 CO 0.00 -1.21 1.75 -0.44 -0.01 0.00 0.00 175.02 175.11 2kk4 h ASP 5 N -0.24 0.07 0.00 3.03 5.19 -2.02 -3.46 116.42 118.99 2kk4 h ASP 5 Ca -0.34 0.02 0.00 0.00 -0.62 0.00 0.00 57.03 56.09 2kk4 h ASP 5 Cb 1.27 0.01 0.00 0.00 0.18 0.00 0.00 39.33 40.79 2kk4 h ASP 5 CO 0.40 0.07 0.00 0.18 -3.12 0.00 0.00 179.24 176.77 2kk4 n LEU 6 N -5.05 0.73 0.06 1.55 4.77 -1.26 -4.65 117.00 113.16 2kk4 n LEU 6 Ca -0.03 0.00 -0.21 0.00 -0.03 0.00 0.00 56.01 55.74 2kk4 n LEU 6 Cb 0.07 -1.71 -0.12 0.00 -2.33 0.00 0.00 43.42 39.33 2kk4 n LEU 6 CO 0.30 -0.63 0.04 -0.29 -1.33 0.00 0.00 177.39 175.49 2kk4 h ILE 7 N 0.00 1.32 -1.05 -0.08 2.10 -1.89 -3.33 117.51 114.59 2kk4 h ILE 7 Ca 0.00 -2.33 -0.50 0.00 1.08 0.00 0.00 64.86 63.11 2kk4 h ILE 7 Cb 0.52 2.62 -0.18 0.00 -1.09 0.00 0.00 36.82 38.69 2kk4 h ILE 7 CO 0.00 0.70 0.40 0.00 -1.08 0.00 0.00 178.15 178.18 2kk4 s MET 9 N -1.76 0.35 -0.16 0.00 -1.94 -1.25 -4.79 119.30 109.74 2kk4 s MET 9 Ca 0.57 -0.01 -0.26 0.00 -1.71 0.00 0.00 55.69 54.29 2kk4 s MET 9 Cb 0.38 -0.45 -0.01 0.00 2.01 0.00 0.00 34.83 36.75 2kk4 s MET 9 CO -0.21 -0.06 0.85 0.71 -0.01 0.00 0.00 175.02 176.30 2kk4 s TYR 10 N 0.65 3.43 -0.56 -0.03 2.02 -0.64 -2.36 117.35 119.86 2kk4 s TYR 10 Ca -0.07 1.29 -0.25 0.00 -0.37 0.00 0.00 57.07 57.68 2kk4 s TYR 10 Cb -0.10 -3.04 0.04 0.00 -0.40 0.00 0.00 41.96 38.47 2kk4 s TYR 10 CO -0.01 -0.24 0.98 0.08 -1.57 0.00 0.00 175.55 174.79 2kk4 s VAL 11 N 2.15 4.33 -0.25 0.71 1.01 -0.01 -1.47 120.40 126.87 2kk4 s VAL 11 Ca 0.39 0.34 -0.10 0.00 0.00 0.00 0.00 61.98 62.61 2kk4 s VAL 11 Cb -0.17 -4.57 -0.05 0.00 0.00 0.00 0.00 36.38 31.59 2kk4 s VAL 11 CO 0.13 -1.16 0.16 -0.36 0.00 0.00 0.00 175.10 173.86 2kk4 s PHE 12 N 4.11 3.28 -1.02 5.22 0.40 -0.04 -1.63 117.98 128.30 2kk4 s PHE 12 Ca 0.32 0.17 -0.23 0.00 -0.60 0.00 0.00 56.93 56.58 2kk4 s PHE 12 Cb -0.12 -2.29 0.04 0.00 0.51 0.00 0.00 43.02 41.16 2kk4 s PHE 12 CO 0.20 -0.01 1.54 0.21 0.70 0.00 0.00 175.22 177.86 2kk4 s LYS 13 N 1.23 3.45 3.37 0.44 2.20 0.71 -1.04 119.74 130.10 2kk4 s LYS 13 Ca 0.07 -1.04 0.00 0.00 -0.36 0.00 0.00 55.97 54.64 2kk4 s LYS 13 Cb -0.14 -5.32 0.00 0.00 -1.51 0.00 0.00 37.83 30.85 2kk4 s LYS 13 CO 0.06 -2.40 0.00 0.41 -0.36 0.00 0.00 175.35 173.06 2kk4 n GLY 14 N 6.81 1.23 0.07 5.54 0.00 0.08 -2.23 105.19 116.69 2kk4 n GLY 14 Ca 0.35 0.28 -0.07 0.00 0.00 0.00 0.00 46.02 46.58 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 1.63 -2.50 1.61 4.71 -1.26 -4.88 120.64 119.95 2kk4 n GLU 15 Ca 0.00 0.01 -0.39 0.00 -0.01 0.00 0.00 57.16 56.78 2kk4 n GLU 15 Cb 0.00 -1.32 -0.04 0.00 -1.01 0.00 0.00 31.44 29.07 2kk4 n GLU 15 CO 0.00 0.00 0.00 -1.83 0.09 0.00 0.00 177.13 175.39 2kk4 s GLU 16 N -2.31 4.45 -0.58 3.49 -1.05 -0.95 -4.97 118.70 116.79 2kk4 s GLU 16 Ca -0.09 1.69 -0.28 0.00 -0.15 0.00 0.00 54.97 56.14 2kk4 s GLU 16 Cb 0.04 -2.94 0.01 0.00 -0.44 0.00 0.00 34.13 30.81 2kk4 s GLU 16 CO 0.48 0.07 1.43 0.45 0.95 0.00 0.00 175.26 178.64 2kk4 s SER 17 N -1.15 6.08 -0.09 0.83 0.15 -1.26 -0.21 113.70 118.06 2kk4 s SER 17 Ca 0.50 0.22 -0.21 0.00 0.70 0.00 0.00 55.95 57.16 2kk4 s SER 17 Cb -0.28 -2.55 -0.17 0.00 -1.71 0.00 0.00 66.02 61.31 2kk4 s SER 17 CO 0.36 -1.76 0.73 0.15 1.20 0.00 0.00 173.24 173.91 2kk4 h PHE 18 N 11.18 -0.08 -0.49 3.44 3.57 -1.64 -3.47 116.94 129.46 2kk4 h PHE 18 Ca -0.27 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.23 2kk4 h PHE 18 Cb 1.09 0.03 0.00 0.00 2.79 0.00 0.00 35.95 39.86 2kk4 h PHE 18 CO 1.04 0.47 0.00 0.41 -2.23 0.00 0.00 178.31 178.01 2kk4 n GLY 19 N 1.10 0.92 3.34 2.40 0.00 -0.71 -4.83 105.19 107.42 2kk4 n GLY 19 Ca -0.07 -0.69 -0.30 0.00 0.00 0.00 0.00 46.02 44.96 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 0.00 1.79 0.43 1.61 -1.05 -0.86 -0.83 118.70 119.79 2kk4 s GLU 20 Ca 0.00 -1.10 -0.23 0.00 -0.15 0.00 0.00 54.97 53.50 2kk4 s GLU 20 Cb 0.00 -1.95 -0.09 0.00 -0.44 0.00 0.00 34.13 31.65 2kk4 s GLU 20 CO 0.00 0.51 1.05 0.45 0.95 0.00 0.00 175.26 178.22 2kk4 s SER 21 N -1.21 6.59 0.00 0.83 0.15 -0.99 -0.42 113.70 118.63 2kk4 s SER 21 Ca 0.11 2.01 0.00 0.00 0.70 0.00 0.00 55.95 58.78 2kk4 s SER 21 Cb -0.10 -2.58 0.00 0.00 -1.71 0.00 0.00 66.02 61.63 2kk4 s SER 21 CO 0.02 -0.61 0.00 0.00 1.20 0.00 0.00 173.24 173.85 2kk4 n ILE 22 N -0.40 0.00 -3.75 6.45 0.00 -0.79 -4.73 119.36 116.14 2kk4 n ILE 22 Ca 0.07 0.00 -0.05 0.00 0.00 0.00 0.00 62.75 62.76 2kk4 n ILE 22 Cb 0.51 -0.43 -0.02 0.00 0.00 0.00 0.00 39.64 39.70 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 -2.30 -0.23 -0.14 9.51 2.15 -1.13 -4.87 116.67 119.67 2kk4 s ASP 23 Ca 0.00 -0.41 -0.13 0.00 0.43 0.00 0.00 52.55 52.43 2kk4 s ASP 23 Cb 0.00 0.55 0.04 0.00 -0.30 0.00 0.00 42.92 43.21 2kk4 s ASP 23 CO 0.00 -1.00 0.38 0.54 -0.17 0.00 0.00 175.17 174.92 2kk4 s VAL 24 N -3.46 0.00 -0.09 1.11 0.11 -1.26 -0.31 120.40 116.50 2kk4 s VAL 24 Ca 0.11 -0.01 -0.06 0.00 -2.93 0.00 0.00 61.98 59.09 2kk4 s VAL 24 Cb -0.03 -0.53 0.03 0.00 -1.53 0.00 0.00 36.38 34.32 2kk4 s VAL 24 CO 0.02 -0.00 0.22 -0.72 -3.33 0.00 0.00 175.10 171.28 2kk4 s TYR 25 N 0.17 -0.25 0.00 1.54 1.13 -0.56 -4.97 117.35 114.40 2kk4 s TYR 25 Ca -0.00 0.62 0.00 0.00 -1.41 0.00 0.00 57.07 56.28 2kk4 s TYR 25 Cb -0.03 0.06 0.00 0.00 -1.10 0.00 0.00 41.96 40.89 2kk4 s TYR 25 CO 0.01 -0.15 0.00 0.41 -2.51 0.00 0.00 175.55 173.31 2kk4 n GLY 26 N 3.42 1.00 0.46 5.49 0.00 -1.26 -1.40 105.19 112.90 2kk4 n GLY 26 Ca -0.17 0.49 0.09 0.00 0.00 0.00 0.00 46.02 46.42 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 10.71 3.06 -3.71 1.61 8.00 -1.26 -4.99 116.55 129.97 2kk4 n ASP 27 Ca 0.00 -3.00 -0.22 0.00 0.71 0.00 0.00 54.79 52.28 2kk4 n ASP 27 Cb 0.00 -0.47 -0.18 0.00 -0.02 0.00 0.00 41.12 40.46 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 -2.76 0.36 -0.32 1.24 2.02 -0.49 -1.00 117.35 116.39 2kk4 s TYR 28 Ca 0.36 -0.02 -0.22 0.00 -0.37 0.00 0.00 57.07 56.81 2kk4 s TYR 28 Cb 0.30 -0.65 -0.00 0.00 -0.40 0.00 0.00 41.96 41.20 2kk4 s TYR 28 CO 0.06 -0.30 0.72 -1.17 -1.57 0.00 0.00 175.55 173.29 2kk4 s LEU 29 N 2.07 4.13 -0.42 -1.29 2.96 -0.24 -1.50 118.68 124.40 2kk4 s LEU 29 Ca 0.04 0.49 -0.29 0.00 -0.22 0.00 0.00 54.13 54.15 2kk4 s LEU 29 Cb -0.13 -2.96 0.02 0.00 0.50 0.00 0.00 46.19 43.63 2kk4 s LEU 29 CO -0.05 -0.59 1.19 -0.63 -1.32 0.00 0.00 176.35 174.95 2kk4 s ILE 30 N 2.85 4.21 -0.18 6.68 -1.09 0.57 -0.56 121.20 133.68 2kk4 s ILE 30 Ca 0.29 1.28 -0.03 0.00 -2.23 0.00 0.00 60.65 59.96 2kk4 s ILE 30 Cb -0.14 -4.46 -0.02 0.00 -1.58 0.00 0.00 42.46 36.26 2kk4 s ILE 30 CO 0.13 -0.82 -0.05 -0.69 -1.23 0.00 0.00 174.94 172.28 2kk4 s VAL 31 N 4.45 3.51 -0.05 2.92 1.01 -0.62 -1.88 120.40 129.74 2kk4 s VAL 31 Ca 0.50 -0.47 -0.30 0.00 0.00 0.00 0.00 61.98 61.72 2kk4 s VAL 31 Cb -0.10 -2.56 -0.04 0.00 0.00 0.00 0.00 36.38 33.68 2kk4 s VAL 31 CO 0.28 0.46 1.24 -0.75 0.00 0.00 0.00 175.10 176.33 2kk4 s LYS 32 N 0.92 4.33 -0.21 2.72 2.47 0.43 -1.08 119.74 129.32 2kk4 s LYS 32 Ca -0.01 1.73 -0.03 0.00 -1.56 0.00 0.00 55.97 56.10 2kk4 s LYS 32 Cb -0.15 -3.57 0.07 0.00 -1.46 0.00 0.00 37.83 32.72 2kk4 s LYS 32 CO 0.01 -0.49 0.06 0.14 0.16 0.00 0.00 175.35 175.23 2kk4 s VAL 33 N 2.33 0.43 0.00 4.02 -7.23 -0.46 -2.03 120.40 117.47 2kk4 s VAL 33 Ca 0.57 -0.63 0.00 0.00 -1.81 0.00 0.00 61.98 60.11 2kk4 s VAL 33 Cb -0.26 -1.05 0.00 0.00 0.56 0.00 0.00 36.38 35.63 2kk4 s VAL 33 CO 0.22 -0.33 0.00 0.61 -0.31 0.00 0.00 175.10 175.29 2kk4 n GLY 34 N 5.07 1.37 0.20 2.32 0.00 -1.26 -1.71 105.19 111.18 2kk4 n GLY 34 Ca -0.08 0.16 0.05 0.00 0.00 0.00 0.00 46.02 46.15 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 -3.99 2.61 -2.24 -1.26 -5.06 114.28 104.34 2kk4 n THR 35 Ca 0.00 -0.37 -0.22 0.00 -2.27 0.00 0.00 64.05 61.19 2kk4 n THR 35 Cb 0.00 1.10 -0.05 0.00 -2.10 0.00 0.00 70.33 69.28 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 -1.52 2.49 -0.24 -0.78 0.41 -0.69 -5.12 118.70 113.25 2kk4 s GLU 36 Ca 0.08 -1.47 0.02 0.00 -0.41 0.00 0.00 54.97 53.18 2kk4 s GLU 36 Cb 0.08 -2.28 0.06 0.00 -1.78 0.00 0.00 34.13 30.21 2kk4 s GLU 36 CO 0.30 0.09 -0.08 -0.06 -0.49 0.00 0.00 175.26 175.01 2kk4 s PHE 37 N -2.39 2.75 -0.30 1.61 0.40 -1.26 -1.35 117.98 117.44 2kk4 s PHE 37 Ca 0.39 -1.96 -0.10 0.00 -0.60 0.00 0.00 56.93 54.66 2kk4 s PHE 37 Cb -0.03 -1.73 -0.02 0.00 0.51 0.00 0.00 43.02 41.74 2kk4 s PHE 37 CO 0.24 -0.81 0.16 -0.51 0.70 0.00 0.00 175.22 175.00 2kk4 s LEU 38 N 1.28 4.05 -0.96 -0.37 1.02 -0.24 -3.96 118.68 119.50 2kk4 s LEU 38 Ca -0.06 -0.34 -0.24 0.00 0.02 0.00 0.00 54.13 53.51 2kk4 s LEU 38 Cb -0.19 -2.04 0.03 0.00 0.02 0.00 0.00 46.19 44.01 2kk4 s LEU 38 CO -0.06 -0.14 1.54 0.00 0.02 0.00 0.00 176.35 177.70 2kk4 s ALA 39 N 1.66 2.50 -0.19 4.21 0.00 -0.22 -1.59 121.76 128.13 2kk4 s ALA 39 Ca 0.06 -1.97 -0.29 0.00 0.00 0.00 0.00 51.96 49.75 2kk4 s ALA 39 Cb -0.17 -4.50 -0.01 0.00 0.00 0.00 0.00 23.12 18.44 2kk4 s ALA 39 CO 0.08 -3.81 1.29 0.08 0.00 0.00 0.00 175.76 173.39 2kk4 s VAL 40 N 6.13 4.22 0.51 0.00 1.01 0.28 -4.32 120.40 128.23 2kk4 s VAL 40 Ca 0.50 1.46 -0.23 0.00 0.00 0.00 0.00 61.98 63.70 2kk4 s VAL 40 Cb -0.02 -4.01 -0.06 0.00 0.00 0.00 0.00 36.38 32.28 2kk4 s VAL 40 CO -0.05 -0.21 1.38 -2.16 0.00 0.00 0.00 175.10 174.07 2kk4 s PRO 41 N 3.69 3.35 0.58 2.72 0.04 -1.26 -1.08 135.00 143.04 2kk4 s PRO 41 Ca 0.56 2.30 0.32 0.00 0.04 0.00 0.00 61.00 64.22 2kk4 s PRO 41 Cb -0.21 -2.41 1.81 0.00 0.04 0.00 0.00 34.50 33.73 2kk4 s PRO 41 CO 0.17 -1.05 2.22 0.87 0.04 0.00 0.00 177.00 179.25 2kk4 h LYS 42 N 1.78 0.00 0.00 4.56 1.79 -1.45 -0.25 116.57 123.00 2kk4 h LYS 42 Ca -0.51 0.00 -0.02 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 31.93 2kk4 h LYS 42 CO 0.59 0.03 -0.09 1.57 -1.08 0.00 0.00 179.45 180.47 2kk4 h LYS 43 N 0.00 0.00 0.00 3.15 2.10 -1.91 -2.70 116.57 117.21 2kk4 h LYS 43 Ca -0.00 0.00 -0.15 0.00 -2.00 0.00 0.00 60.65 58.50 2kk4 h LYS 43 Cb 0.11 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 31.42 2kk4 h LYS 43 CO 0.00 0.09 -0.73 1.03 -2.00 0.00 0.00 179.45 177.85 2kk4 h SER 44 N 0.00 0.00 -2.49 7.07 0.87 -1.31 -3.44 113.55 114.25 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 0.72 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.67 2kk4 h SER 44 CO 0.01 0.73 1.24 -0.63 -0.53 0.00 0.00 176.83 177.65 2kk4 s ILE 45 N -2.99 3.37 -0.01 2.23 1.09 -1.02 -1.56 121.20 122.31 2kk4 s ILE 45 Ca 0.02 0.42 -0.24 0.00 -1.10 0.00 0.00 60.65 59.74 2kk4 s ILE 45 Cb 0.10 -3.38 -0.17 0.00 -1.06 0.00 0.00 42.46 37.95 2kk4 s ILE 45 CO 0.78 -0.15 1.15 0.11 -0.10 0.00 0.00 174.94 176.73 2kk4 h LYS 46 N 11.73 -0.28 -2.07 2.79 1.79 -0.64 -3.48 116.57 126.41 2kk4 h LYS 46 Ca -0.39 0.02 -0.05 0.00 -2.18 0.00 0.00 60.65 58.04 2kk4 h LYS 46 Cb 1.19 0.06 -0.21 0.00 -1.58 0.00 0.00 32.23 31.70 2kk4 h LYS 46 CO 0.98 0.09 0.12 -1.12 -1.08 0.00 0.00 179.45 178.44 2kk4 s SER 47 N -5.28 -0.69 -0.34 0.86 0.01 -1.09 -5.06 113.70 102.12 2kk4 s SER 47 Ca -0.14 1.14 -0.24 0.00 1.31 0.00 0.00 55.95 58.02 2kk4 s SER 47 Cb 0.02 1.10 0.01 0.00 0.21 0.00 0.00 66.02 67.36 2kk4 s SER 47 CO 0.55 -0.37 0.83 0.54 0.41 0.00 0.00 173.24 175.20 2kk4 s VAL 48 N -0.18 4.72 0.55 3.43 0.11 -1.26 -1.76 120.40 126.01 2kk4 s VAL 48 Ca -0.04 1.13 0.06 0.00 -2.93 0.00 0.00 61.98 60.21 2kk4 s VAL 48 Cb -0.03 -4.22 0.05 0.00 -1.53 0.00 0.00 36.38 30.65 2kk4 s VAL 48 CO 0.04 -0.37 0.49 -1.61 -3.33 0.00 0.00 175.10 170.32 2kk4 s GLU 49 N 3.14 2.26 -0.71 1.54 0.41 -0.26 -5.02 118.70 120.07 2kk4 s GLU 49 Ca 0.34 -1.94 -0.26 0.00 -0.41 0.00 0.00 54.97 52.70 2kk4 s GLU 49 Cb -0.13 -2.22 -0.06 0.00 -1.78 0.00 0.00 34.13 29.94 2kk4 s GLU 49 CO 0.15 -0.68 2.07 -0.51 -0.49 0.00 0.00 175.26 175.80 2kk4 s ASP 50 N -4.37 4.86 -0.23 -0.19 1.01 -1.26 -2.59 116.67 113.90 2kk4 s ASP 50 Ca 0.40 0.12 0.00 0.00 0.71 0.00 0.00 52.55 53.78 2kk4 s ASP 50 Cb -0.03 -2.54 0.00 0.00 1.01 0.00 0.00 42.92 41.36 2kk4 s ASP 50 CO 0.25 -2.82 0.00 0.61 0.21 0.00 0.00 175.17 173.42 2kk4 n GLY 51 N 6.28 0.54 3.18 0.21 0.00 -1.26 -5.01 105.19 109.13 2kk4 n GLY 51 Ca 0.33 -0.30 -0.19 0.00 0.00 0.00 0.00 46.02 45.86 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 -1.29 0.86 -0.31 1.61 0.52 -1.07 -1.62 118.95 117.65 2kk4 s ARG 52 Ca 0.00 -0.96 0.03 0.00 -0.52 0.00 0.00 55.73 54.28 2kk4 s ARG 52 Cb 0.00 -0.90 0.08 0.00 0.52 0.00 0.00 34.95 34.66 2kk4 s ARG 52 CO 0.00 0.20 -0.00 0.42 0.02 0.00 0.00 175.30 175.94 2kk4 s ILE 53 N -1.22 2.29 -0.39 1.52 -1.09 -0.54 -1.10 121.20 120.67 2kk4 s ILE 53 Ca -0.01 -2.05 -0.26 0.00 -2.23 0.00 0.00 60.65 56.10 2kk4 s ILE 53 Cb -0.10 -2.56 0.02 0.00 -1.58 0.00 0.00 42.46 38.24 2kk4 s ILE 53 CO 0.02 -0.38 0.93 -0.69 -1.23 0.00 0.00 174.94 173.59 2kk4 s VAL 54 N 0.99 4.55 0.55 2.92 1.01 -0.72 -0.86 120.40 128.85 2kk4 s VAL 54 Ca 0.03 1.09 0.05 0.00 0.00 0.00 0.00 61.98 63.15 2kk4 s VAL 54 Cb -0.20 -4.36 0.04 0.00 0.00 0.00 0.00 36.38 31.87 2kk4 s VAL 54 CO -0.07 -0.62 0.42 0.27 0.00 0.00 0.00 175.10 175.11 2kk4 s ILE 55 N 3.56 1.62 0.00 2.22 -4.36 -0.21 0.08 121.20 124.11 2kk4 s ILE 55 Ca 0.38 -1.48 0.00 0.00 -0.26 0.00 0.00 60.65 59.29 2kk4 s ILE 55 Cb -0.11 -2.09 0.00 0.00 1.25 0.00 0.00 42.46 41.50 2kk4 s ILE 55 CO 0.21 0.00 0.00 0.61 0.24 0.00 0.00 174.94 176.00 2kk4 n GLY 56 N -1.80 3.01 3.78 6.27 0.00 -0.60 -0.74 105.19 115.10 2kk4 n GLY 56 Ca -0.01 -0.29 -0.39 0.00 0.00 0.00 0.00 46.02 45.33 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 2.27 4.27 0.18 1.61 8.01 -1.26 -4.94 118.70 128.85 2kk4 s GLU 57 Ca 0.00 0.71 -0.23 0.00 0.01 0.00 0.00 54.97 55.46 2kk4 s GLU 57 Cb 0.00 -3.32 0.07 0.00 -4.31 0.00 0.00 34.13 26.57 2kk4 s GLU 57 CO 0.00 0.44 0.99 -0.59 0.01 0.00 0.00 175.26 176.11 2kk4 s PHE 58 N -0.42 -0.03 -0.29 1.61 -0.71 -1.26 -4.68 117.98 112.20 2kk4 s PHE 58 Ca 0.30 -0.34 -0.12 0.00 -1.04 0.00 0.00 56.93 55.73 2kk4 s PHE 58 Cb -0.18 0.68 -0.05 0.00 -1.21 0.00 0.00 43.02 42.26 2kk4 s PHE 58 CO 0.17 -0.91 0.21 0.34 -1.34 0.00 0.00 175.22 173.69 2kk4 s ASP 59 N -3.14 6.04 0.40 1.98 -1.08 -1.26 -4.98 116.67 114.63 2kk4 s ASP 59 Ca 0.16 -0.03 0.17 0.00 -0.52 0.00 0.00 52.55 52.33 2kk4 s ASP 59 Cb -0.02 -2.13 0.84 0.00 -1.46 0.00 0.00 42.92 40.15 2kk4 s ASP 59 CO 0.04 -0.08 1.85 1.05 0.52 0.00 0.00 175.17 178.54 2kk4 h GLU 60 N 8.37 0.00 -0.07 4.34 4.11 -1.99 -2.85 114.58 126.48 2kk4 h GLU 60 Ca -0.34 0.00 -0.21 0.00 0.07 0.00 0.00 59.36 58.87 2kk4 h GLU 60 Cb 1.18 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.44 2kk4 h GLU 60 CO 0.57 0.33 -0.83 0.93 0.07 0.00 0.00 179.01 180.08 2kk4 h GLU 61 N 0.00 0.56 -0.03 1.06 5.08 -1.98 0.29 114.58 119.56 2kk4 h GLU 61 Ca -0.00 -0.50 0.01 0.00 -1.00 0.00 0.00 59.36 57.87 2kk4 h GLU 61 Cb 0.67 0.12 -0.02 0.00 0.50 0.00 0.00 28.75 30.02 2kk4 h GLU 61 CO 0.04 1.13 -0.05 0.93 -1.00 0.00 0.00 179.01 180.06 2kk4 h GLU 62 N 0.36 -0.07 -0.11 2.33 4.39 -1.95 -1.24 114.58 118.29 2kk4 h GLU 62 Ca -0.06 0.00 -0.05 0.00 0.34 0.00 0.00 59.36 59.60 2kk4 h GLU 62 Cb 1.44 0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 30.10 2kk4 h GLU 62 CO 0.15 -0.05 -0.15 0.00 -1.16 0.00 0.00 179.01 177.81 2kk4 h ALA 63 N 0.95 1.55 -0.00 3.43 0.00 -1.35 -1.98 119.26 121.86 2kk4 h ALA 63 Ca 0.03 -0.20 -0.03 0.00 0.00 0.00 0.00 54.91 54.71 2kk4 h ALA 63 Cb 0.12 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.84 2kk4 h ALA 63 CO -0.08 0.33 -0.13 -0.09 0.00 0.00 0.00 179.25 179.28 2kk4 h ARG 64 N 0.17 0.09 -0.31 0.00 1.12 -0.16 0.12 114.38 115.40 2kk4 h ARG 64 Ca 0.03 -0.09 -0.17 0.00 -1.11 0.00 0.00 59.98 58.64 2kk4 h ARG 64 Cb 0.37 0.03 -0.00 0.00 -0.01 0.00 0.00 29.97 30.35 2kk4 h ARG 64 CO 0.02 0.85 -0.47 1.05 -3.11 0.00 0.00 179.97 178.32 2kk4 h GLU 65 N -0.63 0.83 0.00 0.20 4.11 -1.19 0.03 114.58 117.93 2kk4 h GLU 65 Ca -0.02 -0.48 -0.00 0.00 0.07 0.00 0.00 59.36 58.94 2kk4 h GLU 65 Cb 0.89 0.04 -0.00 0.00 0.50 0.00 0.00 28.75 30.18 2kk4 h GLU 65 CO 0.03 1.11 -0.46 1.37 0.07 0.00 0.00 179.01 181.13 2kk4 h LEU 66 N 0.66 0.00 -0.07 3.06 8.10 -1.49 -1.95 115.31 123.62 2kk4 h LEU 66 Ca 0.04 0.00 -0.20 0.00 0.11 0.00 0.00 57.88 57.83 2kk4 h LEU 66 Cb 1.05 0.00 0.01 0.00 -0.44 0.00 0.00 40.66 41.28 2kk4 h LEU 66 CO 0.10 0.00 -0.73 1.23 -4.11 0.00 0.00 178.44 174.94 2kk4 h GLY 67 N 4.00 0.68 2.00 0.17 0.00 -0.70 -2.75 103.07 106.47 2kk4 h GLY 67 Ca -0.00 -1.06 0.00 0.00 0.00 0.00 0.00 47.33 46.27 2kk4 h GLY 67 CO 0.00 0.94 0.00 0.07 0.00 0.00 0.00 176.54 177.55 2kk4 h ARG 68 N 0.24 0.00 -0.64 4.80 0.11 -1.03 -2.13 114.38 115.73 2kk4 h ARG 68 Ca -0.07 0.00 -0.09 0.00 0.10 0.00 0.00 59.98 59.92 2kk4 h ARG 68 Cb 1.38 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 32.44 2kk4 h ARG 68 CO 0.15 0.00 0.05 -0.22 0.10 0.00 0.00 179.97 180.04 2kk4 h LYS 69 N 0.00 1.10 -0.70 0.08 1.63 -1.28 -1.55 116.57 115.85 2kk4 h LYS 69 Ca 0.00 -0.33 0.00 0.00 -0.85 0.00 0.00 60.65 59.48 2kk4 h LYS 69 Cb 0.63 -0.11 -0.03 0.00 -0.60 0.00 0.00 32.23 32.11 2kk4 h LYS 69 CO 0.00 1.04 0.45 2.35 -3.45 0.00 0.00 179.45 179.84 2kk4 h TRP 70 N 1.01 0.89 -0.72 1.91 7.01 -1.08 0.37 115.95 125.35 2kk4 h TRP 70 Ca 0.19 0.01 0.01 0.00 2.11 0.00 0.00 58.89 61.21 2kk4 h TRP 70 Cb 0.52 -0.30 -0.04 0.00 -2.10 0.00 0.00 29.16 27.24 2kk4 h TRP 70 CO 0.04 0.58 0.48 -0.07 -2.79 0.00 0.00 178.44 176.67 2kk4 h LEU 71 N 0.95 0.82 -0.60 0.65 -0.00 -1.41 -2.38 115.31 113.34 2kk4 h LEU 71 Ca 0.25 -0.02 -0.07 0.00 -0.00 0.00 0.00 57.88 58.04 2kk4 h LEU 71 Cb -0.08 -0.21 -0.01 0.00 -0.00 0.00 0.00 40.66 40.36 2kk4 h LEU 71 CO -0.05 0.60 -0.34 -0.08 -0.00 0.00 0.00 178.44 178.56 2kk4 h GLU 72 N 0.97 0.00 -0.64 1.13 4.81 -0.27 0.13 114.58 120.71 2kk4 h GLU 72 Ca 0.26 0.00 -0.07 0.00 -0.13 0.00 0.00 59.36 59.42 2kk4 h GLU 72 Cb -0.11 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 29.24 2kk4 h GLU 72 CO -0.06 0.34 0.12 0.93 -0.73 0.00 0.00 179.01 179.62 2kk4 h GLU 73 N 0.00 1.03 0.00 1.92 4.39 0.22 -2.34 114.58 119.80 2kk4 h GLU 73 Ca -0.00 -0.25 0.00 0.00 0.34 0.00 0.00 59.36 59.44 2kk4 h GLU 73 Cb 1.03 -0.13 0.00 0.00 -0.10 0.00 0.00 28.75 29.54 2kk4 h GLU 73 CO 0.04 0.93 -0.45 0.87 -1.16 0.00 0.00 179.01 179.24 2kk4 h LYS 74 N 0.97 0.00 -4.39 2.33 1.57 -1.40 -3.49 116.57 112.17 2kk4 h LYS 74 Ca 0.20 0.00 -0.20 0.00 -1.87 0.00 0.00 60.65 58.78 2kk4 h LYS 74 Cb 0.39 0.00 0.11 0.00 0.08 0.00 0.00 32.23 32.81 2kk4 h LYS 74 CO 0.01 0.00 -0.51 0.43 -0.57 0.00 0.00 179.45 178.81 2kk4 n SER 75 N -2.69 -2.82 -4.70 0.86 7.64 0.39 -4.97 113.62 107.34 2kk4 n SER 75 Ca 0.03 -0.41 -0.42 0.00 1.01 0.00 0.00 58.87 59.07 2kk4 n SER 75 Cb 0.51 -3.46 -0.03 0.00 -1.01 0.00 0.00 64.21 60.22 2kk4 n SER 75 CO 0.00 0.00 0.00 -0.54 -3.01 0.00 0.00 175.04 171.49 2kk4 s LYS 76 N -4.60 4.34 0.00 1.43 1.02 -0.78 -5.00 119.74 116.14 2kk4 s LYS 76 Ca 0.08 1.88 0.00 0.00 0.02 0.00 0.00 55.97 57.95 2kk4 s LYS 76 Cb -0.01 -3.47 0.00 0.00 -0.52 0.00 0.00 37.83 33.83 2kk4 s LYS 76 CO 0.47 -0.45 0.00 -0.35 -0.92 0.00 0.00 175.35 174.09 2kk4 n PRO 77 N 4.78 1.54 -1.56 -1.68 -0.04 -1.26 -4.89 135.00 131.89 2kk4 n PRO 77 Ca 0.11 0.00 -0.19 0.00 -0.04 0.00 0.00 63.50 63.39 2kk4 n PRO 77 Cb 0.45 0.00 -0.06 0.00 -0.04 0.00 0.00 33.50 33.84 2kk4 n PRO 77 CO 0.00 0.00 0.00 0.28 -0.04 0.00 0.00 175.50 175.74 2kk4 n VAL 78 N 0.00 -0.02 -1.31 0.52 0.31 -1.26 -4.41 118.33 112.15 2kk4 n VAL 78 Ca 0.00 -0.58 0.00 0.00 -0.01 0.00 0.00 64.34 63.75 2kk4 n VAL 78 Cb 0.00 -2.19 0.00 0.00 -0.91 0.00 0.00 33.84 30.74 2kk4 n VAL 78 CO 0.00 0.00 0.00 1.07 -1.32 0.00 0.00 176.83 176.58 2kk4 n THR 79 N 8.60 0.00 -0.08 2.52 5.66 -1.26 -4.94 114.28 124.78 2kk4 n THR 79 Ca 0.45 0.00 -0.15 0.00 -3.05 0.00 0.00 64.05 61.30 2kk4 n THR 79 Cb 0.46 0.95 -0.10 0.00 -1.55 0.00 0.00 70.33 70.09 2kk4 n THR 79 CO 0.00 0.00 0.00 0.25 -3.05 0.00 0.00 175.07 172.27 2kk4 h LEU 80 N 0.00 0.00 -1.83 1.09 5.85 -1.97 -3.30 115.31 115.14 2kk4 h LEU 80 Ca 0.00 -0.60 -0.03 0.00 0.84 0.00 0.00 57.88 58.09 2kk4 h LEU 80 Cb 0.42 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.44 2kk4 h LEU 80 CO 0.00 1.11 -0.12 1.05 -0.34 0.00 0.00 178.44 180.14 2kk4 h GLU 81 N -1.00 0.00 -0.96 1.25 9.09 -1.96 -3.11 114.58 117.89 2kk4 h GLU 81 Ca -0.13 0.00 0.01 0.00 0.05 0.00 0.00 59.36 59.29 2kk4 h GLU 81 Cb 0.96 0.00 -0.05 0.00 -1.65 0.00 0.00 28.75 28.01 2kk4 h GLU 81 CO -0.08 0.12 0.64 1.49 0.05 0.00 0.00 179.01 181.23 2kk4 h GLU 82 N 0.00 1.25 -0.02 1.06 4.57 -1.92 -1.95 114.58 117.56 2kk4 h GLU 82 Ca -0.00 -0.08 0.00 0.00 -1.18 0.00 0.00 59.36 58.10 2kk4 h GLU 82 Cb 0.24 -0.28 0.00 0.00 -0.16 0.00 0.00 28.75 28.54 2kk4 h GLU 82 CO 0.02 0.83 0.00 1.47 -1.18 0.00 0.00 179.01 180.14 2kk4 n LEU 83 N -4.43 0.66 -3.18 1.64 -0.00 -1.17 -3.83 117.00 106.70 2kk4 n LEU 83 Ca 0.11 -0.24 -0.38 0.00 -0.00 0.00 0.00 56.01 55.51 2kk4 n LEU 83 Cb 0.03 -0.01 0.02 0.00 -0.00 0.00 0.00 43.42 43.45 2kk4 n LEU 83 CO 0.36 0.12 1.20 0.29 -0.00 0.00 0.00 177.39 179.36 2kk4 n LYS 84 N -0.45 4.00 0.29 1.47 5.02 -0.73 -4.83 118.16 122.94 2kk4 n LYS 84 Ca 0.20 -4.26 0.19 0.00 -2.02 0.00 0.00 58.31 52.42 2kk4 n LYS 84 Cb 0.20 -2.35 0.83 0.00 -0.02 0.00 0.00 35.03 33.70 2kk4 n LYS 84 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 2kk4 h SER 85 N 3.46 0.00 0.79 4.39 0.87 -1.74 -2.26 113.55 119.05 2kk4 h SER 85 Ca 0.48 0.00 -0.05 0.00 -1.23 0.00 0.00 61.79 60.98 2kk4 h SER 85 Cb 0.30 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.25 2kk4 h SER 85 CO 1.20 0.01 -0.26 0.10 -0.53 0.00 0.00 176.83 177.35 2kk4 h TYR 86 N 0.00 0.00 0.00 2.24 -0.00 -1.94 -3.48 116.97 113.79 2kk4 h TYR 86 Ca -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.73 58.73 2kk4 h TYR 86 Cb 0.37 0.00 0.00 0.00 -0.00 0.00 0.00 36.73 37.10 2kk4 h TYR 86 CO 0.00 0.26 0.00 0.41 -0.00 0.00 0.00 178.16 178.83 2kk4 n GLY 87 N 0.02 1.53 3.64 0.10 0.00 -0.85 -4.81 105.19 104.81 2kk4 n GLY 87 Ca -0.00 0.02 -0.09 0.00 0.00 0.00 0.00 46.02 45.94 2kk4 n GLY 87 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2kk4 s PHE 88 N 0.00 -0.17 0.00 1.61 -0.71 -1.26 -5.06 117.98 112.39 2kk4 s PHE 88 Ca 0.00 -0.19 0.00 0.00 -1.04 0.00 0.00 56.93 55.70 2kk4 s PHE 88 Cb 0.00 0.52 0.00 0.00 -1.21 0.00 0.00 43.02 42.33 2kk4 s PHE 88 CO 0.00 -1.03 0.00 0.41 -1.34 0.00 0.00 175.22 173.26 2kk4 n GLY 89 N -0.40 2.07 0.51 1.99 0.00 -1.26 -4.94 105.19 103.16 2kk4 n GLY 89 Ca -0.08 -0.19 0.13 0.00 0.00 0.00 0.00 46.02 45.88 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 0.00 1.70 -2.08 1.61 0.28 -1.26 -4.91 120.64 115.98 2kk4 n GLU 90 Ca 0.00 -1.02 -0.43 0.00 -0.16 0.00 0.00 57.16 55.55 2kk4 n GLU 90 Cb 0.00 -1.47 -0.03 0.00 1.43 0.00 0.00 31.44 31.38 2kk4 n GLU 90 CO 0.00 0.00 0.00 -2.00 -0.16 0.00 0.00 177.13 174.97 2kk4 s GLU 91 N -1.96 3.67 0.00 3.44 2.12 -1.25 -4.68 118.70 120.03 2kk4 s GLU 91 Ca 0.37 1.59 0.00 0.00 0.36 0.00 0.00 54.97 57.29 2kk4 s GLU 91 Cb 0.20 -4.08 0.00 0.00 0.26 0.00 0.00 34.13 30.51 2kk4 s GLU 91 CO 0.32 -1.45 0.00 0.41 -0.54 0.00 0.00 175.26 174.00 2kk4 n GLY 92 N 4.89 2.18 0.22 -1.50 0.00 -1.25 -5.05 105.19 104.68 2kk4 n GLY 92 Ca 0.20 0.19 -0.07 0.00 0.00 0.00 0.00 46.02 46.33 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 0.51 0.00 1.61 4.11 -2.03 -3.38 114.58 115.39 2kk4 h GLU 93 Ca 0.00 -0.29 0.00 0.00 0.07 0.00 0.00 59.36 59.14 2kk4 h GLU 93 Cb 0.00 0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.27 2kk4 h GLU 93 CO 0.00 0.87 0.00 0.41 0.07 0.00 0.00 179.01 180.36 2kk4 n GLY 94 N 0.09 1.17 0.08 1.06 0.00 -1.26 -5.33 105.19 100.99 2kk4 n GLY 94 Ca -0.02 0.00 0.01 0.00 0.00 0.00 0.00 46.02 46.01 2kk4 n GLY 94 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06