#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 -0.67 3.56 1.08 0.00 -1.26 -4.78 105.19 103.12 2kk4 n GLY 2 Ca 0.00 -1.68 -0.42 0.00 0.00 0.00 0.00 46.02 43.92 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 -2.16 2.64 -1.02 1.61 3.76 -1.26 -4.71 115.29 114.16 2kk4 s HIS 3 Ca 0.00 -1.11 0.18 0.00 -0.15 0.00 0.00 55.06 53.98 2kk4 s HIS 3 Cb 0.00 -4.69 0.72 0.00 1.11 0.00 0.00 32.58 29.71 2kk4 s HIS 3 CO 0.00 -1.88 1.63 -0.12 -0.85 0.00 0.00 174.74 173.52 2kk4 n MET 4 N 8.61 3.79 -0.98 1.40 0.00 -1.26 -4.73 117.12 123.95 2kk4 n MET 4 Ca 0.37 -2.90 -0.14 0.00 0.00 0.00 0.00 57.70 55.03 2kk4 n MET 4 Cb 0.49 -1.91 -0.05 0.00 0.00 0.00 0.00 33.22 31.75 2kk4 n MET 4 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 175.97 175.57 2kk4 n ASP 5 N 1.01 5.88 0.00 6.12 5.75 -1.26 -3.23 116.55 130.81 2kk4 n ASP 5 Ca 0.26 -2.79 0.00 0.00 -0.01 0.00 0.00 54.79 52.25 2kk4 n ASP 5 Cb 0.91 -1.22 0.00 0.00 -1.03 0.00 0.00 41.12 39.78 2kk4 n ASP 5 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 2kk4 n LEU 6 N 1.34 1.31 -4.56 -2.12 -0.00 -1.26 -4.98 117.00 106.73 2kk4 n LEU 6 Ca 0.31 -1.31 -0.41 0.00 -0.00 0.00 0.00 56.01 54.60 2kk4 n LEU 6 Cb 0.65 0.00 -0.03 0.00 -0.00 0.00 0.00 43.42 44.04 2kk4 n LEU 6 CO 0.21 0.33 1.52 -0.51 -0.00 0.00 0.00 177.39 178.94 2kk4 s ILE 7 N -0.52 3.94 -0.45 1.47 -1.16 -1.20 -4.70 121.20 118.59 2kk4 s ILE 7 Ca 0.00 -0.86 0.02 0.00 -0.51 0.00 0.00 60.65 59.30 2kk4 s ILE 7 Cb 0.00 -5.07 0.20 0.00 0.61 0.00 0.00 42.46 38.20 2kk4 s ILE 7 CO 0.00 -1.94 0.89 0.00 -2.81 0.00 0.00 174.94 171.07 2kk4 s MET 9 N 0.88 4.29 -0.45 0.00 -1.94 -1.26 -4.60 119.30 116.22 2kk4 s MET 9 Ca 0.28 2.25 -0.28 0.00 -1.71 0.00 0.00 55.69 56.23 2kk4 s MET 9 Cb 0.06 -3.13 0.01 0.00 2.01 0.00 0.00 34.83 33.78 2kk4 s MET 9 CO -0.08 -0.40 1.48 0.71 -0.01 0.00 0.00 175.02 176.72 2kk4 s TYR 10 N 0.13 2.26 -0.14 -0.03 1.51 -0.45 -1.99 117.35 118.63 2kk4 s TYR 10 Ca 0.60 0.63 -0.29 0.00 -1.01 0.00 0.00 57.07 56.99 2kk4 s TYR 10 Cb -0.41 -4.30 -0.00 0.00 -0.11 0.00 0.00 41.96 37.14 2kk4 s TYR 10 CO 0.41 -2.12 1.02 0.08 -1.11 0.00 0.00 175.55 173.83 2kk4 s VAL 11 N 5.95 4.75 -0.23 0.71 1.01 0.27 -1.39 120.40 131.47 2kk4 s VAL 11 Ca 0.62 2.04 -0.07 0.00 0.00 0.00 0.00 61.98 64.57 2kk4 s VAL 11 Cb -0.14 -4.31 -0.03 0.00 0.00 0.00 0.00 36.38 31.90 2kk4 s VAL 11 CO 0.31 -0.05 0.06 -0.36 0.00 0.00 0.00 175.10 175.05 2kk4 s PHE 12 N 2.39 3.10 -1.27 5.22 0.40 0.26 -1.00 117.98 127.09 2kk4 s PHE 12 Ca 0.47 -0.33 -0.19 0.00 -0.60 0.00 0.00 56.93 56.28 2kk4 s PHE 12 Cb -0.17 -2.18 0.05 0.00 0.51 0.00 0.00 43.02 41.22 2kk4 s PHE 12 CO 0.14 -0.25 1.74 0.21 0.70 0.00 0.00 175.22 177.77 2kk4 s LYS 13 N 1.29 3.79 3.12 0.44 2.47 0.11 -0.97 119.74 130.00 2kk4 s LYS 13 Ca 0.05 -1.84 0.00 0.00 -1.56 0.00 0.00 55.97 52.62 2kk4 s LYS 13 Cb -0.15 -5.49 0.00 0.00 -1.46 0.00 0.00 37.83 30.73 2kk4 s LYS 13 CO 0.03 -2.45 0.00 0.41 0.16 0.00 0.00 175.35 173.50 2kk4 n GLY 14 N 5.55 1.07 0.77 5.54 0.00 0.10 -2.56 105.19 115.66 2kk4 n GLY 14 Ca 0.47 0.36 0.09 0.00 0.00 0.00 0.00 46.02 46.94 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 1.66 -4.17 1.61 -0.58 -1.26 -4.94 120.64 112.96 2kk4 n GLU 15 Ca 0.00 -1.65 -0.18 0.00 -0.42 0.00 0.00 57.16 54.91 2kk4 n GLU 15 Cb 0.00 -1.36 -0.12 0.00 -0.57 0.00 0.00 31.44 29.39 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 -1.55 0.78 -0.33 3.49 -1.05 -1.06 -5.11 118.70 113.87 2kk4 s GLU 16 Ca 0.23 -0.91 -0.29 0.00 -0.15 0.00 0.00 54.97 53.85 2kk4 s GLU 16 Cb 0.16 -0.76 -0.01 0.00 -0.44 0.00 0.00 34.13 33.08 2kk4 s GLU 16 CO 0.24 0.17 1.55 0.45 0.95 0.00 0.00 175.26 178.62 2kk4 s SER 17 N -1.66 6.26 -0.09 0.83 0.15 -1.26 0.06 113.70 117.98 2kk4 s SER 17 Ca -0.03 1.18 -0.14 0.00 0.70 0.00 0.00 55.95 57.65 2kk4 s SER 17 Cb -0.10 -2.53 -0.12 0.00 -1.71 0.00 0.00 66.02 61.56 2kk4 s SER 17 CO 0.02 -1.43 0.49 0.15 1.20 0.00 0.00 173.24 173.67 2kk4 h PHE 18 N 11.16 -0.10 0.00 3.44 3.57 -1.38 -3.45 116.94 130.19 2kk4 h PHE 18 Ca -0.30 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.19 2kk4 h PHE 18 Cb 1.13 0.03 0.00 0.00 2.79 0.00 0.00 35.95 39.91 2kk4 h PHE 18 CO 0.94 0.29 0.00 0.41 -2.23 0.00 0.00 178.31 177.73 2kk4 n GLY 19 N 1.30 -0.93 3.21 2.40 0.00 -0.48 -4.74 105.19 105.95 2kk4 n GLY 19 Ca -0.05 -0.09 -0.12 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.31 0.67 0.45 1.61 4.04 -1.22 -0.56 118.70 123.37 2kk4 s GLU 20 Ca 0.00 -0.36 -0.23 0.00 0.04 0.00 0.00 54.97 54.42 2kk4 s GLU 20 Cb 0.00 0.29 -0.08 0.00 0.02 0.00 0.00 34.13 34.36 2kk4 s GLU 20 CO 0.00 -0.19 1.12 0.45 -1.84 0.00 0.00 175.26 174.80 2kk4 s SER 21 N -1.60 6.30 0.00 0.83 0.15 -0.84 -1.72 113.70 116.81 2kk4 s SER 21 Ca -0.11 2.19 0.00 0.00 0.70 0.00 0.00 55.95 58.73 2kk4 s SER 21 Cb -0.04 -2.59 0.00 0.00 -1.71 0.00 0.00 66.02 61.68 2kk4 s SER 21 CO 0.01 -0.82 0.00 0.00 1.20 0.00 0.00 173.24 173.63 2kk4 n ILE 22 N -0.49 0.00 -4.02 6.45 0.00 -0.41 -4.61 119.36 116.28 2kk4 n ILE 22 Ca 0.07 0.00 -0.11 0.00 0.00 0.00 0.00 62.75 62.71 2kk4 n ILE 22 Cb 0.49 -0.36 -0.05 0.00 0.00 0.00 0.00 39.64 39.73 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 -3.26 0.23 -0.22 9.51 2.15 -1.13 -5.04 116.67 118.91 2kk4 s ASP 23 Ca 0.00 -1.14 -0.16 0.00 0.43 0.00 0.00 52.55 51.69 2kk4 s ASP 23 Cb 0.00 0.62 0.06 0.00 -0.30 0.00 0.00 42.92 43.30 2kk4 s ASP 23 CO 0.00 -1.22 0.56 0.54 -0.17 0.00 0.00 175.17 174.89 2kk4 s VAL 24 N -3.60 -0.01 -0.06 1.11 0.11 -1.26 -0.63 120.40 116.06 2kk4 s VAL 24 Ca 0.25 0.03 0.00 0.00 -2.93 0.00 0.00 61.98 59.33 2kk4 s VAL 24 Cb -0.01 -0.81 0.02 0.00 -1.53 0.00 0.00 36.38 34.06 2kk4 s VAL 24 CO 0.13 0.01 -0.04 -0.72 -3.33 0.00 0.00 175.10 171.15 2kk4 s TYR 25 N 1.02 0.86 0.00 1.54 1.13 -0.86 -4.70 117.35 116.35 2kk4 s TYR 25 Ca -0.06 -0.28 0.00 0.00 -1.41 0.00 0.00 57.07 55.32 2kk4 s TYR 25 Cb -0.06 -0.81 0.00 0.00 -1.10 0.00 0.00 41.96 40.00 2kk4 s TYR 25 CO -0.09 -0.28 0.00 0.41 -2.51 0.00 0.00 175.55 173.07 2kk4 n GLY 26 N 4.51 1.01 0.05 5.49 0.00 -1.26 -1.54 105.19 113.45 2kk4 n GLY 26 Ca -0.17 0.47 0.09 0.00 0.00 0.00 0.00 46.02 46.41 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 10.81 0.97 -4.27 1.61 2.03 -1.26 -4.93 116.55 121.51 2kk4 n ASP 27 Ca 0.00 -0.98 -0.38 0.00 0.52 0.00 0.00 54.79 53.94 2kk4 n ASP 27 Cb 0.00 0.94 -0.12 0.00 -0.72 0.00 0.00 41.12 41.22 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 3.29 -0.47 -0.67 2.02 -0.59 -1.88 117.35 116.40 2kk4 s TYR 28 Ca 0.08 -1.45 -0.29 0.00 -0.37 0.00 0.00 57.07 55.04 2kk4 s TYR 28 Cb 0.14 -2.47 0.02 0.00 -0.40 0.00 0.00 41.96 39.25 2kk4 s TYR 28 CO 0.71 -0.76 1.28 -1.17 -1.57 0.00 0.00 175.55 174.04 2kk4 s LEU 29 N 1.41 3.58 -0.65 -1.29 2.96 -0.20 -2.02 118.68 122.47 2kk4 s LEU 29 Ca 0.00 0.57 -0.27 0.00 -0.22 0.00 0.00 54.13 54.21 2kk4 s LEU 29 Cb -0.20 -3.48 -0.01 0.00 0.50 0.00 0.00 46.19 43.00 2kk4 s LEU 29 CO 0.03 -1.39 1.74 -0.63 -1.32 0.00 0.00 176.35 174.78 2kk4 s ILE 30 N 5.03 3.44 -0.38 6.68 -1.09 0.20 -1.52 121.20 133.56 2kk4 s ILE 30 Ca 0.53 0.23 -0.17 0.00 -2.23 0.00 0.00 60.65 59.01 2kk4 s ILE 30 Cb -0.10 -4.16 0.01 0.00 -1.58 0.00 0.00 42.46 36.63 2kk4 s ILE 30 CO 0.31 -1.12 0.43 -0.69 -1.23 0.00 0.00 174.94 172.65 2kk4 s VAL 31 N 8.37 5.09 -0.38 2.92 1.01 -0.61 -1.29 120.40 135.52 2kk4 s VAL 31 Ca 0.60 -0.07 -0.24 0.00 0.00 0.00 0.00 61.98 62.27 2kk4 s VAL 31 Cb -0.11 -3.96 0.01 0.00 0.00 0.00 0.00 36.38 32.32 2kk4 s VAL 31 CO 0.19 -0.28 0.85 -0.75 0.00 0.00 0.00 175.10 175.11 2kk4 s LYS 32 N 2.17 3.76 -0.79 2.72 2.36 -0.70 -1.00 119.74 128.27 2kk4 s LYS 32 Ca 0.14 0.40 -0.06 0.00 -2.55 0.00 0.00 55.97 53.89 2kk4 s LYS 32 Cb -0.16 -3.82 0.20 0.00 -1.05 0.00 0.00 37.83 33.00 2kk4 s LYS 32 CO 0.13 -0.93 0.66 0.14 1.55 0.00 0.00 175.35 176.91 2kk4 s VAL 33 N 3.31 4.53 0.00 4.02 -7.23 0.01 -3.46 120.40 121.58 2kk4 s VAL 33 Ca 0.34 -3.12 0.00 0.00 -1.81 0.00 0.00 61.98 57.39 2kk4 s VAL 33 Cb -0.12 -3.85 0.00 0.00 0.56 0.00 0.00 36.38 32.97 2kk4 s VAL 33 CO 0.18 -0.99 0.00 0.61 -0.31 0.00 0.00 175.10 174.59 2kk4 n GLY 34 N 3.23 1.28 0.01 2.32 0.00 -1.26 -1.88 105.19 108.89 2kk4 n GLY 34 Ca 0.14 0.32 0.10 0.00 0.00 0.00 0.00 46.02 46.58 2kk4 n GLY 34 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 2kk4 n THR 35 N 0.00 0.00 -4.09 2.61 5.66 -1.26 -5.04 114.28 112.16 2kk4 n THR 35 Ca 0.00 -0.32 -0.22 0.00 -3.05 0.00 0.00 64.05 60.45 2kk4 n THR 35 Cb 0.00 0.35 -0.06 0.00 -1.55 0.00 0.00 70.33 69.08 2kk4 n THR 35 CO 0.00 0.00 0.00 -1.61 -3.05 0.00 0.00 175.07 170.41 2kk4 s GLU 36 N -3.22 2.54 -0.27 1.09 0.41 -0.79 -5.11 118.70 113.36 2kk4 s GLU 36 Ca -0.03 -1.36 0.03 0.00 -0.41 0.00 0.00 54.97 53.20 2kk4 s GLU 36 Cb 0.14 -2.32 0.07 0.00 -1.78 0.00 0.00 34.13 30.24 2kk4 s GLU 36 CO 0.83 0.23 -0.07 -0.06 -0.49 0.00 0.00 175.26 175.70 2kk4 s PHE 37 N -2.31 3.13 -0.40 1.61 0.40 -1.26 -0.81 117.98 118.33 2kk4 s PHE 37 Ca 0.36 -2.29 -0.10 0.00 -0.60 0.00 0.00 56.93 54.30 2kk4 s PHE 37 Cb -0.05 -1.99 0.06 0.00 0.51 0.00 0.00 43.02 41.55 2kk4 s PHE 37 CO 0.23 -0.87 0.24 -0.51 0.70 0.00 0.00 175.22 175.02 2kk4 s LEU 38 N 1.14 5.01 -0.82 -0.37 2.01 -0.17 -4.44 118.68 121.04 2kk4 s LEU 38 Ca -0.05 -1.33 -0.21 0.00 0.01 0.00 0.00 54.13 52.54 2kk4 s LEU 38 Cb -0.20 -2.00 0.09 0.00 0.01 0.00 0.00 46.19 44.09 2kk4 s LEU 38 CO -0.06 -0.49 1.11 0.00 1.01 0.00 0.00 176.35 177.92 2kk4 s ALA 39 N 1.47 3.15 0.25 4.21 0.00 -1.07 -1.58 121.76 128.19 2kk4 s ALA 39 Ca 0.02 -2.24 -0.30 0.00 0.00 0.00 0.00 51.96 49.44 2kk4 s ALA 39 Cb -0.22 -4.04 -0.09 0.00 0.00 0.00 0.00 23.12 18.77 2kk4 s ALA 39 CO 0.04 -2.99 0.97 0.14 0.00 0.00 0.00 175.76 173.91 2kk4 s VAL 40 N 3.71 3.97 0.69 0.00 -7.23 -0.57 -4.70 120.40 116.27 2kk4 s VAL 40 Ca 0.30 1.98 -0.15 0.00 -1.81 0.00 0.00 61.98 62.30 2kk4 s VAL 40 Cb -0.09 -4.26 0.02 0.00 0.56 0.00 0.00 36.38 32.60 2kk4 s VAL 40 CO -0.00 0.47 1.14 -2.16 -0.31 0.00 0.00 175.10 174.24 2kk4 s PRO 41 N -1.23 2.54 0.56 4.82 0.04 -1.26 -1.03 135.00 139.43 2kk4 s PRO 41 Ca 0.42 1.50 0.32 0.00 0.04 0.00 0.00 61.00 63.27 2kk4 s PRO 41 Cb -0.27 -1.91 1.65 0.00 0.04 0.00 0.00 34.50 34.01 2kk4 s PRO 41 CO 0.34 -1.47 2.12 0.87 0.04 0.00 0.00 177.00 178.90 2kk4 h LYS 42 N -0.16 0.00 0.00 4.56 1.79 -1.78 -2.06 116.57 118.92 2kk4 h LYS 42 Ca -0.47 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.00 2kk4 h LYS 42 Cb 1.26 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.91 2kk4 h LYS 42 CO 0.52 0.07 0.00 1.57 -1.08 0.00 0.00 179.45 180.53 2kk4 h LYS 43 N 0.00 0.00 -0.03 3.15 2.10 -1.92 -3.12 116.57 116.74 2kk4 h LYS 43 Ca -0.00 0.00 -0.07 0.00 -2.00 0.00 0.00 60.65 58.58 2kk4 h LYS 43 Cb 0.29 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.61 2kk4 h LYS 43 CO 0.01 0.00 -0.32 1.03 -2.00 0.00 0.00 179.45 178.17 2kk4 h SER 44 N 0.00 0.06 -2.93 7.07 0.87 -1.62 -3.43 113.55 113.58 2kk4 h SER 44 Ca 0.00 -0.02 -0.57 0.00 -1.23 0.00 0.00 61.79 59.97 2kk4 h SER 44 Cb 0.71 -0.02 -0.04 0.00 -0.44 0.00 0.00 62.40 62.62 2kk4 h SER 44 CO 0.00 0.38 1.05 -0.63 -0.53 0.00 0.00 176.83 177.10 2kk4 s ILE 45 N -4.32 3.91 -0.11 2.23 1.09 -1.18 -2.07 121.20 120.75 2kk4 s ILE 45 Ca -0.04 1.04 -0.17 0.00 -1.10 0.00 0.00 60.65 60.39 2kk4 s ILE 45 Cb 0.15 -3.90 -0.27 0.00 -1.06 0.00 0.00 42.46 37.38 2kk4 s ILE 45 CO 0.73 -0.35 0.55 0.11 -0.10 0.00 0.00 174.94 175.88 2kk4 h LYS 46 N 9.92 0.22 -3.65 2.79 1.79 -1.12 -3.48 116.57 123.04 2kk4 h LYS 46 Ca -0.30 -0.38 -0.29 0.00 -2.18 0.00 0.00 60.65 57.51 2kk4 h LYS 46 Cb 1.13 0.14 -0.32 0.00 -1.58 0.00 0.00 32.23 31.60 2kk4 h LYS 46 CO 1.01 1.18 -0.73 -1.12 -1.08 0.00 0.00 179.45 178.71 2kk4 s SER 47 N -6.99 0.13 -0.36 0.86 0.01 -0.94 -5.03 113.70 101.38 2kk4 s SER 47 Ca -0.20 0.01 -0.10 0.00 1.31 0.00 0.00 55.95 56.97 2kk4 s SER 47 Cb 0.04 -0.07 0.03 0.00 0.21 0.00 0.00 66.02 66.22 2kk4 s SER 47 CO 0.75 -0.08 0.19 -0.69 0.41 0.00 0.00 173.24 173.83 2kk4 s VAL 48 N 0.68 4.48 0.49 3.43 1.01 -1.26 -1.54 120.40 127.69 2kk4 s VAL 48 Ca -0.06 -0.85 0.06 0.00 0.00 0.00 0.00 61.98 61.13 2kk4 s VAL 48 Cb -0.09 -3.48 0.01 0.00 0.00 0.00 0.00 36.38 32.82 2kk4 s VAL 48 CO -0.02 -0.20 0.31 -1.61 0.00 0.00 0.00 175.10 173.59 2kk4 s GLU 49 N 1.54 2.28 0.20 2.72 0.41 -0.31 -4.97 118.70 120.57 2kk4 s GLU 49 Ca 0.02 -1.96 -0.23 0.00 -0.41 0.00 0.00 54.97 52.39 2kk4 s GLU 49 Cb -0.19 -2.05 0.10 0.00 -1.78 0.00 0.00 34.13 30.21 2kk4 s GLU 49 CO 0.06 -0.42 1.55 -0.44 -0.49 0.00 0.00 175.26 175.52 2kk4 h ASP 50 N 1.00 -1.73 -0.24 -0.19 5.19 -1.95 -2.89 116.42 115.61 2kk4 h ASP 50 Ca -0.39 0.31 -0.21 0.00 -0.62 0.00 0.00 57.03 56.12 2kk4 h ASP 50 Cb 1.29 0.83 -0.39 0.00 0.18 0.00 0.00 39.33 41.23 2kk4 h ASP 50 CO 0.62 -0.27 -1.07 0.61 -3.12 0.00 0.00 179.24 176.00 2kk4 n GLY 51 N -1.38 1.45 3.04 2.75 0.00 -1.26 -5.03 105.19 104.76 2kk4 n GLY 51 Ca 0.06 -0.96 -0.11 0.00 0.00 0.00 0.00 46.02 45.02 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 -2.15 0.47 -0.27 1.61 3.00 -1.09 -1.35 118.95 119.18 2kk4 s ARG 52 Ca 0.30 -0.78 -0.01 0.00 0.00 0.00 0.00 55.73 55.23 2kk4 s ARG 52 Cb 0.35 -0.09 0.08 0.00 0.00 0.00 0.00 34.95 35.29 2kk4 s ARG 52 CO -0.10 -0.01 0.06 0.42 0.00 0.00 0.00 175.30 175.68 2kk4 s ILE 53 N -1.78 0.83 -0.33 1.52 -1.09 -0.48 -1.16 121.20 118.70 2kk4 s ILE 53 Ca -0.09 -1.13 -0.25 0.00 -2.23 0.00 0.00 60.65 56.95 2kk4 s ILE 53 Cb -0.07 -1.49 0.01 0.00 -1.58 0.00 0.00 42.46 39.33 2kk4 s ILE 53 CO -0.01 -0.48 0.89 -0.69 -1.23 0.00 0.00 174.94 173.42 2kk4 s VAL 54 N 1.67 4.66 -0.06 2.92 1.01 -0.59 -0.57 120.40 129.44 2kk4 s VAL 54 Ca 0.05 1.28 -0.01 0.00 0.00 0.00 0.00 61.98 63.30 2kk4 s VAL 54 Cb -0.17 -4.27 -0.03 0.00 0.00 0.00 0.00 36.38 31.91 2kk4 s VAL 54 CO -0.18 -0.40 -0.00 0.27 0.00 0.00 0.00 175.10 174.78 2kk4 s ILE 55 N 3.28 4.25 -0.10 2.22 -4.36 -0.14 -0.58 121.20 125.76 2kk4 s ILE 55 Ca 0.37 -0.35 -0.04 0.00 -0.26 0.00 0.00 60.65 60.37 2kk4 s ILE 55 Cb -0.13 -2.81 -0.01 0.00 1.25 0.00 0.00 42.46 40.75 2kk4 s ILE 55 CO 0.15 0.54 -0.07 1.23 0.24 0.00 0.00 174.94 177.03 2kk4 h GLY 56 N 4.93 0.00 -2.79 6.27 0.00 -1.71 0.32 103.07 110.08 2kk4 h GLY 56 Ca -0.50 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 46.80 2kk4 h GLY 56 CO 0.55 0.00 0.06 -1.83 0.00 0.00 0.00 176.54 175.32 2kk4 s GLU 57 N -1.75 1.30 -0.05 4.80 -1.05 -1.26 -4.55 118.70 116.14 2kk4 s GLU 57 Ca -0.06 -0.73 -0.31 0.00 -0.15 0.00 0.00 54.97 53.72 2kk4 s GLU 57 Cb 0.01 0.53 0.11 0.00 -0.44 0.00 0.00 34.13 34.34 2kk4 s GLU 57 CO 0.09 -0.55 1.06 -0.59 0.95 0.00 0.00 175.26 176.22 2kk4 s PHE 58 N -3.83 -0.20 -1.02 4.83 -0.71 -1.26 -4.60 117.98 111.19 2kk4 s PHE 58 Ca 0.06 0.08 -0.23 0.00 -1.04 0.00 0.00 56.93 55.79 2kk4 s PHE 58 Cb -0.01 0.55 -0.03 0.00 -1.21 0.00 0.00 43.02 42.31 2kk4 s PHE 58 CO -0.07 -0.43 1.85 -0.51 -1.34 0.00 0.00 175.22 174.72 2kk4 s ASP 59 N -2.51 5.44 0.18 1.98 1.01 -1.26 -4.82 116.67 116.69 2kk4 s ASP 59 Ca 0.09 -1.18 -0.04 0.00 0.71 0.00 0.00 52.55 52.13 2kk4 s ASP 59 Cb -0.00 -2.57 0.08 0.00 1.01 0.00 0.00 42.92 41.44 2kk4 s ASP 59 CO -0.05 -2.54 1.48 1.05 0.21 0.00 0.00 175.17 175.32 2kk4 h GLU 60 N 10.38 0.58 -0.41 8.23 4.11 -1.98 0.11 114.58 135.60 2kk4 h GLU 60 Ca 0.17 -0.38 -0.12 0.00 0.07 0.00 0.00 59.36 59.10 2kk4 h GLU 60 Cb 0.98 0.05 -0.01 0.00 0.50 0.00 0.00 28.75 30.26 2kk4 h GLU 60 CO 1.26 0.99 -0.24 1.49 0.07 0.00 0.00 179.01 182.59 2kk4 h GLU 61 N 0.44 0.83 -0.05 1.06 4.22 -2.00 -1.48 114.58 117.61 2kk4 h GLU 61 Ca 0.00 -0.35 -0.19 0.00 0.08 0.00 0.00 59.36 58.90 2kk4 h GLU 61 Cb 1.13 -0.03 -0.00 0.00 0.50 0.00 0.00 28.75 30.34 2kk4 h GLU 61 CO 0.11 0.98 -0.78 0.93 -2.18 0.00 0.00 179.01 178.08 2kk4 h GLU 62 N 0.72 0.36 0.00 1.92 5.08 -1.95 -2.88 114.58 117.84 2kk4 h GLU 62 Ca 0.09 -0.32 -0.05 0.00 -1.00 0.00 0.00 59.36 58.09 2kk4 h GLU 62 Cb 0.77 0.07 -0.01 0.00 0.50 0.00 0.00 28.75 30.09 2kk4 h GLU 62 CO 0.06 0.98 -0.23 0.00 -1.00 0.00 0.00 179.01 178.82 2kk4 h ALA 63 N 0.93 1.07 -0.06 3.43 0.00 -0.61 -2.19 119.26 121.83 2kk4 h ALA 63 Ca -0.04 -0.21 -0.13 0.00 0.00 0.00 0.00 54.91 54.53 2kk4 h ALA 63 Cb 1.36 -0.04 0.01 0.00 0.00 0.00 0.00 17.79 19.13 2kk4 h ALA 63 CO 0.13 0.29 -0.47 -0.09 0.00 0.00 0.00 179.25 179.11 2kk4 h ARG 64 N 0.00 0.42 -0.31 0.00 1.12 -1.21 -0.11 114.38 114.29 2kk4 h ARG 64 Ca -0.00 -0.37 -0.16 0.00 -1.11 0.00 0.00 59.98 58.34 2kk4 h ARG 64 Cb 0.69 0.09 -0.01 0.00 -0.01 0.00 0.00 29.97 30.73 2kk4 h ARG 64 CO 0.03 1.02 -0.43 1.05 -3.11 0.00 0.00 179.97 178.53 2kk4 h GLU 65 N -0.05 0.79 0.00 0.20 4.11 -1.36 -1.13 114.58 117.14 2kk4 h GLU 65 Ca -0.04 -0.44 0.00 0.00 0.07 0.00 0.00 59.36 58.95 2kk4 h GLU 65 Cb 1.14 0.02 0.00 0.00 0.50 0.00 0.00 28.75 30.41 2kk4 h GLU 65 CO 0.09 1.07 -0.20 1.47 0.07 0.00 0.00 179.01 181.51 2kk4 n LEU 66 N -4.03 0.59 -0.05 3.06 -0.00 -0.84 -2.14 117.00 113.60 2kk4 n LEU 66 Ca -0.02 0.42 -0.15 0.00 -0.00 0.00 0.00 56.01 56.26 2kk4 n LEU 66 Cb 0.56 -0.32 -0.07 0.00 -0.00 0.00 0.00 43.42 43.59 2kk4 n LEU 66 CO 0.48 -0.09 0.47 1.23 -0.00 0.00 0.00 177.39 179.48 2kk4 h GLY 67 N 4.66 0.60 2.00 1.47 0.00 -0.72 -2.51 103.07 108.57 2kk4 h GLY 67 Ca 0.00 -0.72 -0.04 0.00 0.00 0.00 0.00 47.33 46.57 2kk4 h GLY 67 CO 0.00 0.65 -0.17 0.07 0.00 0.00 0.00 176.54 177.09 2kk4 h ARG 68 N 0.19 0.00 -0.27 4.80 0.11 -1.22 -2.05 114.38 115.93 2kk4 h ARG 68 Ca 0.00 0.00 -0.06 0.00 0.10 0.00 0.00 59.98 60.02 2kk4 h ARG 68 Cb 0.97 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 32.04 2kk4 h ARG 68 CO 0.08 0.17 -0.09 -0.22 0.10 0.00 0.00 179.97 180.01 2kk4 h LYS 69 N 0.00 0.45 -0.34 0.08 3.64 -1.41 -2.07 116.57 116.92 2kk4 h LYS 69 Ca -0.00 -0.11 -0.09 0.00 -1.27 0.00 0.00 60.65 59.18 2kk4 h LYS 69 Cb 0.82 -0.06 -0.02 0.00 -0.41 0.00 0.00 32.23 32.57 2kk4 h LYS 69 CO 0.02 0.54 -0.16 2.35 -2.27 0.00 0.00 179.45 179.94 2kk4 h TRP 70 N 0.42 0.66 0.00 1.91 7.01 -0.92 -1.91 115.95 123.12 2kk4 h TRP 70 Ca 0.08 -0.12 -0.00 0.00 2.11 0.00 0.00 58.89 60.96 2kk4 h TRP 70 Cb 0.42 -0.17 -0.00 0.00 -2.10 0.00 0.00 29.16 27.31 2kk4 h TRP 70 CO 0.01 0.73 -0.02 -0.07 -2.79 0.00 0.00 178.44 176.30 2kk4 h LEU 71 N 0.55 0.00 0.09 0.65 -0.00 -1.04 0.81 115.31 116.37 2kk4 h LEU 71 Ca 0.09 0.00 -0.29 0.00 -0.00 0.00 0.00 57.88 57.68 2kk4 h LEU 71 Cb 0.58 0.00 0.03 0.00 -0.00 0.00 0.00 40.66 41.27 2kk4 h LEU 71 CO 0.04 0.02 -1.19 -0.08 -0.00 0.00 0.00 178.44 177.23 2kk4 h GLU 72 N 0.00 0.65 0.00 1.13 4.57 -0.94 -3.38 114.58 116.61 2kk4 h GLU 72 Ca -0.00 -0.82 -0.15 0.00 -1.18 0.00 0.00 59.36 57.21 2kk4 h GLU 72 Cb 0.09 0.26 -0.02 0.00 -0.16 0.00 0.00 28.75 28.92 2kk4 h GLU 72 CO 0.00 1.37 -0.70 0.93 -1.18 0.00 0.00 179.01 179.43 2kk4 h GLU 73 N 0.31 0.00 0.00 1.92 4.39 -0.28 -3.18 114.58 117.74 2kk4 h GLU 73 Ca -0.17 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.52 2kk4 h GLU 73 Cb 1.86 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 30.51 2kk4 h GLU 73 CO 0.23 0.70 -0.04 1.57 -1.16 0.00 0.00 179.01 180.31 2kk4 h LYS 74 N 0.00 0.00 0.00 2.33 5.09 -1.11 -1.98 116.57 120.90 2kk4 h LYS 74 Ca -0.01 0.00 0.00 0.00 0.09 0.00 0.00 60.65 60.73 2kk4 h LYS 74 Cb 1.30 0.00 0.00 0.00 0.10 0.00 0.00 32.23 33.63 2kk4 h LYS 74 CO 0.09 0.04 0.00 0.43 -2.09 0.00 0.00 179.45 177.92 2kk4 n SER 75 N -3.29 0.13 -4.84 7.07 7.64 -1.20 -4.68 113.62 114.45 2kk4 n SER 75 Ca -0.02 0.52 -0.35 0.00 1.01 0.00 0.00 58.87 60.03 2kk4 n SER 75 Cb 0.19 -0.55 -0.06 0.00 -1.01 0.00 0.00 64.21 62.78 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 -3.04 4.01 1.16 1.43 3.01 -0.75 -5.11 119.74 120.46 2kk4 s LYS 76 Ca 0.10 0.53 -0.13 0.00 -1.01 0.00 0.00 55.97 55.46 2kk4 s LYS 76 Cb 0.14 -2.94 0.27 0.00 -1.01 0.00 0.00 37.83 34.29 2kk4 s LYS 76 CO 0.42 0.48 0.95 -0.35 0.51 0.00 0.00 175.35 177.35 2kk4 n PRO 77 N 0.84 -2.33 -2.24 -1.68 -0.04 -1.26 -4.88 135.00 123.40 2kk4 n PRO 77 Ca -0.05 -0.65 -0.33 0.00 -0.04 0.00 0.00 63.50 62.43 2kk4 n PRO 77 Cb 0.52 -2.14 -0.04 0.00 -0.04 0.00 0.00 33.50 31.79 2kk4 n PRO 77 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 2kk4 s VAL 78 N -2.40 3.74 -0.07 0.52 1.01 -1.26 -4.56 120.40 117.37 2kk4 s VAL 78 Ca 0.68 -1.23 0.14 0.00 0.00 0.00 0.00 61.98 61.56 2kk4 s VAL 78 Cb -0.25 -4.77 -0.22 0.00 0.00 0.00 0.00 36.38 31.14 2kk4 s VAL 78 CO 0.65 -1.35 0.61 1.07 0.00 0.00 0.00 175.10 176.09 2kk4 n THR 79 N 7.33 1.53 -2.30 3.92 5.66 -1.26 -4.73 114.28 124.43 2kk4 n THR 79 Ca 0.46 -0.79 -0.40 0.00 -3.05 0.00 0.00 64.05 60.27 2kk4 n THR 79 Cb 0.46 -0.94 -0.03 0.00 -1.55 0.00 0.00 70.33 68.28 2kk4 n THR 79 CO 0.00 0.00 0.00 -0.22 -3.05 0.00 0.00 175.07 171.80 2kk4 s LEU 80 N -5.98 3.22 0.44 1.09 2.96 -1.26 -4.85 118.68 114.30 2kk4 s LEU 80 Ca -0.05 -0.07 0.23 0.00 -0.22 0.00 0.00 54.13 54.02 2kk4 s LEU 80 Cb 0.08 -2.55 0.95 0.00 0.50 0.00 0.00 46.19 45.18 2kk4 s LEU 80 CO 0.82 -2.10 1.85 -0.08 -1.32 0.00 0.00 176.35 175.52 2kk4 h GLU 81 N 12.42 0.00 0.00 1.98 4.22 -2.00 -2.81 114.58 128.39 2kk4 h GLU 81 Ca -0.27 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.17 2kk4 h GLU 81 Cb 1.10 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.35 2kk4 h GLU 81 CO 1.25 0.24 0.00 0.93 -2.18 0.00 0.00 179.01 179.25 2kk4 h GLU 82 N 0.00 0.00 0.00 1.92 5.08 -2.00 -2.32 114.58 117.26 2kk4 h GLU 82 Ca -0.00 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.35 2kk4 h GLU 82 Cb 0.71 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.96 2kk4 h GLU 82 CO 0.03 0.00 -0.03 1.25 -1.00 0.00 0.00 179.01 179.26 2kk4 h LEU 83 N 0.00 0.00 -8.64 1.33 6.46 -1.78 -3.43 115.31 109.25 2kk4 h LEU 83 Ca 0.00 0.00 -0.60 0.00 -0.12 0.00 0.00 57.88 57.16 2kk4 h LEU 83 Cb 0.20 0.00 -0.01 0.00 -0.73 0.00 0.00 40.66 40.12 2kk4 h LEU 83 CO 0.00 0.03 1.51 1.17 -0.62 0.00 0.00 178.44 180.53 2kk4 n LYS 84 N -3.76 1.25 -3.96 1.25 3.00 -0.88 -4.86 118.16 110.20 2kk4 n LYS 84 Ca -0.03 0.28 -0.19 0.00 -0.00 0.00 0.00 58.31 58.38 2kk4 n LYS 84 Cb 0.12 -2.81 -0.16 0.00 0.00 0.00 0.00 35.03 32.17 2kk4 n LYS 84 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.40 175.86 2kk4 s SER 85 N 8.68 0.79 -0.11 3.14 1.04 -1.26 -5.13 113.70 120.85 2kk4 s SER 85 Ca 1.07 -0.06 -0.02 0.00 0.48 0.00 0.00 55.95 57.42 2kk4 s SER 85 Cb -0.60 -0.32 0.04 0.00 0.10 0.00 0.00 66.02 65.24 2kk4 s SER 85 CO 0.41 -0.11 0.02 -0.31 0.98 0.00 0.00 173.24 174.22 2kk4 s TYR 86 N 1.19 0.73 -1.30 5.02 2.02 -1.26 -5.08 117.35 118.67 2kk4 s TYR 86 Ca -0.07 -0.35 -0.10 0.00 -0.37 0.00 0.00 57.07 56.18 2kk4 s TYR 86 Cb -0.13 -0.85 0.16 0.00 -0.40 0.00 0.00 41.96 40.73 2kk4 s TYR 86 CO -0.02 -0.41 1.91 0.41 -1.57 0.00 0.00 175.55 175.87 2kk4 n GLY 87 N 5.13 4.75 1.49 0.71 0.00 -1.26 -4.97 105.19 111.04 2kk4 n GLY 87 Ca -0.07 -2.06 -0.09 0.00 0.00 0.00 0.00 46.02 43.80 2kk4 n GLY 87 CO 0.00 0.00 0.00 1.97 0.00 0.00 0.00 173.32 175.29 2kk4 n PHE 88 N 4.04 -3.15 -2.17 1.61 -1.74 -1.26 -4.64 117.46 110.16 2kk4 n PHE 88 Ca 0.41 -0.69 -0.15 0.00 -0.56 0.00 0.00 57.45 56.46 2kk4 n PHE 88 Cb 0.36 -0.27 -0.01 0.00 1.52 0.00 0.00 39.48 41.08 2kk4 n PHE 88 CO 0.00 0.00 0.00 0.41 -0.56 0.00 0.00 176.76 176.61 2kk4 n GLY 89 N 2.09 -0.00 3.55 4.97 0.00 -1.26 -4.87 105.19 109.66 2kk4 n GLY 89 Ca 0.06 -0.27 -0.27 0.00 0.00 0.00 0.00 46.02 45.54 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 -2.44 0.68 -3.71 1.61 0.00 -1.26 -4.87 120.64 110.65 2kk4 n GLU 90 Ca -0.17 -0.33 -0.13 0.00 0.00 0.00 0.00 57.16 56.52 2kk4 n GLU 90 Cb 0.61 -3.19 -0.09 0.00 0.00 0.00 0.00 31.44 28.77 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 8.51 0.56 0.00 3.44 2.12 -1.26 -5.13 118.70 126.93 2kk4 s GLU 91 Ca 1.02 0.65 0.00 0.00 0.36 0.00 0.00 54.97 57.00 2kk4 s GLU 91 Cb -0.31 0.27 0.00 0.00 0.26 0.00 0.00 34.13 34.35 2kk4 s GLU 91 CO 0.24 -0.07 0.00 0.41 -0.54 0.00 0.00 175.26 175.30 2kk4 n GLY 92 N 2.80 3.25 3.44 -1.50 0.00 -1.26 -5.00 105.19 106.91 2kk4 n GLY 92 Ca -0.13 -1.65 -0.09 0.00 0.00 0.00 0.00 46.02 44.14 2kk4 n GLY 92 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2kk4 s GLU 93 N -4.48 1.29 -0.26 1.61 -1.05 -1.26 -4.51 118.70 110.04 2kk4 s GLU 93 Ca 0.00 -1.09 -0.04 0.00 -0.15 0.00 0.00 54.97 53.69 2kk4 s GLU 93 Cb 0.00 0.44 0.09 0.00 -0.44 0.00 0.00 34.13 34.22 2kk4 s GLU 93 CO 0.00 -0.51 0.12 0.20 0.95 0.00 0.00 175.26 176.02 2kk4 s GLY 94 N -2.95 0.48 0.00 -3.83 0.00 -1.26 -5.13 107.32 94.64 2kk4 s GLY 94 Ca 0.15 -0.93 0.06 0.00 0.00 0.00 0.00 44.72 44.01 2kk4 s GLY 94 CO 0.01 1.97 0.82 1.44 0.00 0.00 0.00 173.10 177.34