#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 4.06 3.09 1.08 0.00 -1.26 -4.86 105.19 107.30 2kk4 n GLY 2 Ca 0.00 -0.50 0.01 0.00 0.00 0.00 0.00 46.02 45.53 2kk4 n GLY 2 CO 0.00 0.00 0.00 -2.38 0.00 0.00 0.00 173.32 170.94 2kk4 s HIS 3 N -0.03 -1.47 -0.95 1.61 -3.43 -1.26 -5.04 115.29 104.72 2kk4 s HIS 3 Ca 0.00 1.39 -0.01 0.00 -0.80 0.00 0.00 55.06 55.64 2kk4 s HIS 3 Cb 0.00 0.40 0.33 0.00 -1.43 0.00 0.00 32.58 31.88 2kk4 s HIS 3 CO 0.00 -0.89 1.91 -0.12 -2.00 0.00 0.00 174.74 173.65 2kk4 n MET 4 N 5.41 4.24 0.00 -0.38 0.00 -1.26 -4.73 117.12 120.40 2kk4 n MET 4 Ca -0.01 -4.16 0.12 0.00 0.00 0.00 0.00 57.70 53.66 2kk4 n MET 4 Cb 0.51 -2.38 0.70 0.00 0.00 0.00 0.00 33.22 32.05 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 -0.28 0.00 0.28 6.12 5.75 -1.26 -3.17 116.55 124.00 2kk4 n ASP 5 Ca 0.50 -0.56 0.15 0.00 -0.01 0.00 0.00 54.79 54.87 2kk4 n ASP 5 Cb 0.25 -0.09 0.83 0.00 -1.03 0.00 0.00 41.12 41.09 2kk4 n ASP 5 CO 0.00 0.00 0.00 -0.07 -0.11 0.00 0.00 177.20 177.02 2kk4 h LEU 6 N 0.00 0.00 -0.96 -2.12 4.07 -2.02 -1.21 115.31 113.07 2kk4 h LEU 6 Ca 0.00 0.00 -0.10 0.00 0.08 0.00 0.00 57.88 57.86 2kk4 h LEU 6 Cb 0.07 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 41.79 2kk4 h LEU 6 CO 0.00 0.07 -0.33 -0.29 -1.08 0.00 0.00 178.44 176.81 2kk4 h ILE 7 N 0.00 1.28 -0.88 1.22 2.10 -1.93 -3.31 117.51 115.99 2kk4 h ILE 7 Ca -0.00 -1.37 -0.66 0.00 1.08 0.00 0.00 64.86 63.90 2kk4 h ILE 7 Cb 0.24 1.52 -0.10 0.00 -1.09 0.00 0.00 36.82 37.38 2kk4 h ILE 7 CO 0.01 0.42 2.22 0.00 -1.08 0.00 0.00 178.15 179.72 2kk4 s MET 9 N -0.56 3.38 0.09 0.00 0.00 -1.25 -4.87 119.30 116.09 2kk4 s MET 9 Ca 0.58 -0.38 -0.31 0.00 0.00 0.00 0.00 55.69 55.58 2kk4 s MET 9 Cb 0.22 -3.04 -0.07 0.00 0.00 0.00 0.00 34.83 31.94 2kk4 s MET 9 CO -0.10 0.65 1.37 0.71 0.00 0.00 0.00 175.02 177.65 2kk4 s TYR 10 N -1.36 3.17 -0.13 4.11 2.02 -1.24 -1.08 117.35 122.85 2kk4 s TYR 10 Ca 0.29 0.95 -0.07 0.00 -0.37 0.00 0.00 57.07 57.87 2kk4 s TYR 10 Cb -0.13 -3.65 -0.04 0.00 -0.40 0.00 0.00 41.96 37.74 2kk4 s TYR 10 CO 0.21 -2.30 0.13 0.08 -1.57 0.00 0.00 175.55 172.10 2kk4 s VAL 11 N 1.38 5.46 -0.07 0.71 1.01 -0.43 -0.63 120.40 127.83 2kk4 s VAL 11 Ca 0.64 0.19 0.01 0.00 0.00 0.00 0.00 61.98 62.83 2kk4 s VAL 11 Cb -0.35 -3.39 0.02 0.00 0.00 0.00 0.00 36.38 32.66 2kk4 s VAL 11 CO 0.29 0.60 -0.10 -0.36 0.00 0.00 0.00 175.10 175.54 2kk4 s PHE 12 N -0.90 1.31 -0.81 5.22 0.40 -0.08 -1.34 117.98 121.79 2kk4 s PHE 12 Ca 0.14 -0.51 -0.26 0.00 -0.60 0.00 0.00 56.93 55.71 2kk4 s PHE 12 Cb -0.12 -1.02 0.02 0.00 0.51 0.00 0.00 43.02 42.40 2kk4 s PHE 12 CO 0.03 -0.31 1.51 0.21 0.70 0.00 0.00 175.22 177.36 2kk4 s LYS 13 N 0.96 3.12 3.05 0.44 2.47 0.80 -1.71 119.74 128.88 2kk4 s LYS 13 Ca -0.09 -0.32 0.00 0.00 -1.56 0.00 0.00 55.97 54.00 2kk4 s LYS 13 Cb -0.15 -4.63 0.00 0.00 -1.46 0.00 0.00 37.83 31.60 2kk4 s LYS 13 CO 0.00 -2.41 0.00 0.41 0.16 0.00 0.00 175.35 173.51 2kk4 n GLY 14 N 6.00 1.02 0.00 5.54 0.00 -0.39 -2.26 105.19 115.10 2kk4 n GLY 14 Ca 0.18 0.38 0.00 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 1.30 -2.79 1.61 1.02 -1.26 -4.61 120.64 115.91 2kk4 n GLU 15 Ca 0.00 -0.02 -0.36 0.00 -0.02 0.00 0.00 57.16 56.76 2kk4 n GLU 15 Cb 0.00 -1.06 -0.07 0.00 -0.02 0.00 0.00 31.44 30.29 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 -2.14 4.53 -0.34 3.49 -1.05 -0.96 -4.98 118.70 117.25 2kk4 s GLU 16 Ca -0.01 1.30 -0.29 0.00 -0.15 0.00 0.00 54.97 55.82 2kk4 s GLU 16 Cb 0.01 -2.71 -0.01 0.00 -0.44 0.00 0.00 34.13 30.99 2kk4 s GLU 16 CO 0.11 0.23 1.58 0.45 0.95 0.00 0.00 175.26 178.58 2kk4 s SER 17 N -1.70 6.20 -0.14 0.83 0.15 -1.26 -0.14 113.70 117.64 2kk4 s SER 17 Ca 0.52 1.16 -0.13 0.00 0.70 0.00 0.00 55.95 58.20 2kk4 s SER 17 Cb -0.17 -2.53 -0.11 0.00 -1.71 0.00 0.00 66.02 61.50 2kk4 s SER 17 CO 0.22 -1.48 0.20 0.15 1.20 0.00 0.00 173.24 173.53 2kk4 h PHE 18 N 11.42 0.00 0.00 3.44 3.57 -1.63 -3.45 116.94 130.30 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 0.95 0.52 0.00 0.41 -2.23 0.00 0.00 178.31 177.96 2kk4 n GLY 19 N 1.64 1.06 3.19 2.40 0.00 -0.45 -4.62 105.19 108.42 2kk4 n GLY 19 Ca -0.10 0.24 -0.12 0.00 0.00 0.00 0.00 46.02 46.04 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 4.14 0.35 0.18 1.61 -1.05 -0.05 -1.31 118.70 122.56 2kk4 s GLU 20 Ca 0.00 0.50 -0.30 0.00 -0.15 0.00 0.00 54.97 55.02 2kk4 s GLU 20 Cb 0.00 0.11 -0.08 0.00 -0.44 0.00 0.00 34.13 33.72 2kk4 s GLU 20 CO 0.00 -0.08 1.15 0.45 0.95 0.00 0.00 175.26 177.73 2kk4 s SER 21 N 0.50 7.17 0.00 0.83 0.15 -0.24 0.18 113.70 122.29 2kk4 s SER 21 Ca -0.03 2.16 0.00 0.00 0.70 0.00 0.00 55.95 58.78 2kk4 s SER 21 Cb -0.04 -2.60 0.00 0.00 -1.71 0.00 0.00 66.02 61.66 2kk4 s SER 21 CO -0.03 -0.30 0.00 0.00 1.20 0.00 0.00 173.24 174.11 2kk4 n ILE 22 N 2.48 0.00 -3.88 6.45 0.00 -0.70 -3.95 119.36 119.76 2kk4 n ILE 22 Ca 0.04 0.00 -0.09 0.00 0.00 0.00 0.00 62.75 62.69 2kk4 n ILE 22 Cb 0.45 -0.66 -0.05 0.00 0.00 0.00 0.00 39.64 39.38 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 -3.41 -0.10 -0.12 9.51 2.15 -1.07 -4.85 116.67 118.79 2kk4 s ASP 23 Ca 0.00 -0.73 -0.07 0.00 0.43 0.00 0.00 52.55 52.18 2kk4 s ASP 23 Cb 0.00 0.52 0.04 0.00 -0.30 0.00 0.00 42.92 43.18 2kk4 s ASP 23 CO 0.00 -1.00 0.29 0.54 -0.17 0.00 0.00 175.17 174.83 2kk4 s VAL 24 N -3.94 -0.03 -0.02 1.11 0.11 -1.26 -0.54 120.40 115.83 2kk4 s VAL 24 Ca 0.15 0.10 -0.01 0.00 -2.93 0.00 0.00 61.98 59.29 2kk4 s VAL 24 Cb 0.01 -0.43 0.01 0.00 -1.53 0.00 0.00 36.38 34.43 2kk4 s VAL 24 CO 0.00 0.04 0.04 -0.72 -3.33 0.00 0.00 175.10 171.14 2kk4 s TYR 25 N 1.02 -0.04 0.00 1.54 1.13 -0.68 -4.96 117.35 115.35 2kk4 s TYR 25 Ca -0.07 0.12 0.00 0.00 -1.41 0.00 0.00 57.07 55.71 2kk4 s TYR 25 Cb -0.08 -0.01 0.00 0.00 -1.10 0.00 0.00 41.96 40.77 2kk4 s TYR 25 CO -0.07 -0.03 0.00 0.41 -2.51 0.00 0.00 175.55 173.35 2kk4 n GLY 26 N 3.17 0.97 0.00 5.49 0.00 -1.26 -1.25 105.19 112.31 2kk4 n GLY 26 Ca -0.14 0.43 0.00 0.00 0.00 0.00 0.00 46.02 46.31 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 9.95 1.52 -4.22 1.61 8.00 -1.26 -5.04 116.55 127.12 2kk4 n ASP 27 Ca 0.00 -1.52 -0.34 0.00 0.71 0.00 0.00 54.79 53.64 2kk4 n ASP 27 Cb 0.00 0.00 -0.15 0.00 -0.02 0.00 0.00 41.12 40.95 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 -0.52 2.91 -0.50 1.24 2.02 -0.38 -1.26 117.35 120.85 2kk4 s TYR 28 Ca 0.00 -1.32 -0.29 0.00 -0.37 0.00 0.00 57.07 55.09 2kk4 s TYR 28 Cb 0.00 -2.02 0.03 0.00 -0.40 0.00 0.00 41.96 39.56 2kk4 s TYR 28 CO 0.00 -0.68 1.18 -1.17 -1.57 0.00 0.00 175.55 173.31 2kk4 s LEU 29 N 1.38 3.59 -0.54 -1.29 2.96 0.43 -1.69 118.68 123.51 2kk4 s LEU 29 Ca 0.05 0.42 -0.28 0.00 -0.22 0.00 0.00 54.13 54.10 2kk4 s LEU 29 Cb -0.14 -3.46 0.00 0.00 0.50 0.00 0.00 46.19 43.09 2kk4 s LEU 29 CO -0.07 -1.33 1.58 -0.63 -1.32 0.00 0.00 176.35 174.58 2kk4 s ILE 30 N 4.68 3.63 -0.38 6.68 -1.09 0.29 -0.76 121.20 134.26 2kk4 s ILE 30 Ca 0.48 0.52 -0.14 0.00 -2.23 0.00 0.00 60.65 59.28 2kk4 s ILE 30 Cb -0.08 -4.21 0.00 0.00 -1.58 0.00 0.00 42.46 36.60 2kk4 s ILE 30 CO 0.31 -1.01 0.29 -0.69 -1.23 0.00 0.00 174.94 172.61 2kk4 s VAL 31 N 6.93 5.25 -0.50 2.92 1.01 -0.47 -1.72 120.40 133.82 2kk4 s VAL 31 Ca 0.60 -0.40 -0.28 0.00 0.00 0.00 0.00 61.98 61.89 2kk4 s VAL 31 Cb -0.13 -3.84 0.01 0.00 0.00 0.00 0.00 36.38 32.42 2kk4 s VAL 31 CO 0.25 -0.18 1.40 -0.75 0.00 0.00 0.00 175.10 175.82 2kk4 s LYS 32 N 1.76 3.42 0.32 2.72 2.47 0.13 -0.81 119.74 129.75 2kk4 s LYS 32 Ca 0.07 0.65 -0.04 0.00 -1.56 0.00 0.00 55.97 55.08 2kk4 s LYS 32 Cb -0.18 -4.08 -0.05 0.00 -1.46 0.00 0.00 37.83 32.07 2kk4 s LYS 32 CO 0.11 -1.77 0.59 0.14 0.16 0.00 0.00 175.35 174.57 2kk4 s VAL 33 N 5.76 5.01 0.57 4.02 -7.23 0.33 -0.87 120.40 127.99 2kk4 s VAL 33 Ca 0.56 0.02 0.37 0.00 -1.81 0.00 0.00 61.98 61.12 2kk4 s VAL 33 Cb -0.12 -3.76 0.54 0.00 0.56 0.00 0.00 36.38 33.60 2kk4 s VAL 33 CO 0.28 -0.41 1.65 1.23 -0.31 0.00 0.00 175.10 177.54 2kk4 h GLY 34 N 1.39 0.00 0.06 2.32 0.00 -1.96 -1.66 103.07 103.22 2kk4 h GLY 34 Ca -0.48 0.00 -0.38 0.00 0.00 0.00 0.00 47.33 46.47 2kk4 h GLY 34 CO 0.65 0.00 -2.12 -1.30 0.00 0.00 0.00 176.54 173.76 2kk4 n THR 35 N -3.84 1.55 -4.03 4.70 -2.24 -1.26 -5.11 114.28 104.04 2kk4 n THR 35 Ca 0.27 -0.34 -0.09 0.00 -2.27 0.00 0.00 64.05 61.62 2kk4 n THR 35 Cb 1.42 -1.84 -0.03 0.00 -2.10 0.00 0.00 70.33 67.78 2kk4 n THR 35 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 2kk4 n GLU 36 N -4.08 0.27 -3.93 -0.78 1.02 -0.62 -5.15 120.64 107.37 2kk4 n GLU 36 Ca -0.45 -1.64 -0.35 0.00 -0.02 0.00 0.00 57.16 54.70 2kk4 n GLU 36 Cb 0.86 1.42 -0.14 0.00 -0.02 0.00 0.00 31.44 33.57 2kk4 n GLU 36 CO 0.00 0.00 0.00 -0.06 1.18 0.00 0.00 177.13 178.25 2kk4 s PHE 37 N -3.14 3.27 -0.35 -0.32 0.40 -1.26 -0.52 117.98 116.07 2kk4 s PHE 37 Ca 0.19 -1.94 -0.15 0.00 -0.60 0.00 0.00 56.93 54.43 2kk4 s PHE 37 Cb 0.00 -2.10 -0.01 0.00 0.51 0.00 0.00 43.02 41.43 2kk4 s PHE 37 CO 0.13 -0.82 0.34 -0.51 0.70 0.00 0.00 175.22 175.07 2kk4 s LEU 38 N 1.23 4.48 -0.92 -0.37 2.01 0.01 -4.37 118.68 120.74 2kk4 s LEU 38 Ca -0.06 -0.29 -0.23 0.00 0.01 0.00 0.00 54.13 53.57 2kk4 s LEU 38 Cb -0.20 -2.31 0.06 0.00 0.01 0.00 0.00 46.19 43.76 2kk4 s LEU 38 CO -0.02 -0.33 1.32 0.00 1.01 0.00 0.00 176.35 178.33 2kk4 s ALA 39 N 1.97 2.86 -0.28 4.21 0.00 -1.09 -1.37 121.76 128.06 2kk4 s ALA 39 Ca 0.11 -2.12 -0.24 0.00 0.00 0.00 0.00 51.96 49.71 2kk4 s ALA 39 Cb -0.17 -4.34 -0.00 0.00 0.00 0.00 0.00 23.12 18.61 2kk4 s ALA 39 CO 0.11 -3.38 0.81 0.08 0.00 0.00 0.00 175.76 173.39 2kk4 s VAL 40 N 4.70 4.81 0.59 0.00 1.01 0.06 -4.70 120.40 126.87 2kk4 s VAL 40 Ca 0.40 1.36 -0.20 0.00 0.00 0.00 0.00 61.98 63.54 2kk4 s VAL 40 Cb -0.04 -4.13 -0.03 0.00 0.00 0.00 0.00 36.38 32.18 2kk4 s VAL 40 CO -0.03 -0.17 1.29 -2.16 0.00 0.00 0.00 175.10 174.03 2kk4 s PRO 41 N 2.92 2.90 0.50 2.72 0.04 -1.26 -0.43 135.00 142.39 2kk4 s PRO 41 Ca 0.34 2.05 0.25 0.00 0.04 0.00 0.00 61.00 63.68 2kk4 s PRO 41 Cb -0.15 -2.03 1.30 0.00 0.04 0.00 0.00 34.50 33.67 2kk4 s PRO 41 CO 0.10 -1.32 2.01 0.87 0.04 0.00 0.00 177.00 178.70 2kk4 h LYS 42 N 1.00 0.00 0.00 4.56 1.79 -1.55 -0.76 116.57 121.60 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 1.31 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 31.96 2kk4 h LYS 42 CO 0.55 0.16 -0.11 1.57 -1.08 0.00 0.00 179.45 180.53 2kk4 h LYS 43 N 0.00 0.00 0.00 3.15 2.10 -1.91 -2.55 116.57 117.36 2kk4 h LYS 43 Ca -0.00 0.00 -0.23 0.00 -2.00 0.00 0.00 60.65 58.41 2kk4 h LYS 43 Cb 0.43 0.00 -0.04 0.00 -0.90 0.00 0.00 32.23 31.72 2kk4 h LYS 43 CO 0.02 0.11 -1.20 1.03 -2.00 0.00 0.00 179.45 177.41 2kk4 h SER 44 N 0.00 0.01 -2.32 7.07 0.87 -1.43 -3.44 113.55 114.31 2kk4 h SER 44 Ca -0.00 -0.01 -0.57 0.00 -1.23 0.00 0.00 61.79 59.98 2kk4 h SER 44 Cb 0.43 -0.00 -0.00 0.00 -0.44 0.00 0.00 62.40 62.38 2kk4 h SER 44 CO 0.01 1.01 1.32 -0.63 -0.53 0.00 0.00 176.83 178.02 2kk4 s ILE 45 N -2.68 3.19 -0.17 2.23 1.09 -0.96 -0.10 121.20 123.80 2kk4 s ILE 45 Ca -0.01 0.21 -0.21 0.00 -1.10 0.00 0.00 60.65 59.55 2kk4 s ILE 45 Cb 0.09 -3.21 -0.18 0.00 -1.06 0.00 0.00 42.46 38.11 2kk4 s ILE 45 CO 0.82 -0.09 0.33 0.11 -0.10 0.00 0.00 174.94 176.01 2kk4 h LYS 46 N 12.67 0.00 -3.74 2.79 1.79 -1.10 -3.48 116.57 125.50 2kk4 h LYS 46 Ca -0.41 0.00 -0.13 0.00 -2.18 0.00 0.00 60.65 57.93 2kk4 h LYS 46 Cb 1.22 0.00 -0.18 0.00 -1.58 0.00 0.00 32.23 31.69 2kk4 h LYS 46 CO 0.97 0.78 -0.50 -1.12 -1.08 0.00 0.00 179.45 178.50 2kk4 s SER 47 N -6.38 0.14 -0.29 0.86 0.01 -0.94 -5.04 113.70 102.06 2kk4 s SER 47 Ca -0.21 -0.47 0.01 0.00 1.31 0.00 0.00 55.95 56.58 2kk4 s SER 47 Cb 0.02 0.23 0.06 0.00 0.21 0.00 0.00 66.02 66.54 2kk4 s SER 47 CO 0.52 -0.50 -0.04 0.54 0.41 0.00 0.00 173.24 174.17 2kk4 s VAL 48 N -2.46 2.61 0.41 3.43 0.11 -1.26 -1.31 120.40 121.93 2kk4 s VAL 48 Ca -0.06 -1.55 0.08 0.00 -2.93 0.00 0.00 61.98 57.52 2kk4 s VAL 48 Cb -0.02 -2.54 -0.00 0.00 -1.53 0.00 0.00 36.38 32.29 2kk4 s VAL 48 CO -0.04 -0.11 0.49 -1.61 -3.33 0.00 0.00 175.10 170.51 2kk4 s GLU 49 N 1.17 2.73 -0.82 1.54 0.41 0.25 -5.02 118.70 118.95 2kk4 s GLU 49 Ca -0.06 -1.35 -0.25 0.00 -0.41 0.00 0.00 54.97 52.90 2kk4 s GLU 49 Cb -0.20 -2.61 -0.02 0.00 -1.78 0.00 0.00 34.13 29.52 2kk4 s GLU 49 CO -0.03 -0.22 1.81 -0.51 -0.49 0.00 0.00 175.26 175.81 2kk4 s ASP 50 N -4.25 5.43 0.00 -0.19 1.11 -1.26 -2.56 116.67 114.95 2kk4 s ASP 50 Ca 0.52 -0.47 0.00 0.00 0.18 0.00 0.00 52.55 52.78 2kk4 s ASP 50 Cb -0.07 -2.55 0.00 0.00 1.07 0.00 0.00 42.92 41.36 2kk4 s ASP 50 CO 0.31 -2.41 0.00 0.61 1.18 0.00 0.00 175.17 174.86 2kk4 n GLY 51 N 6.42 0.71 3.02 0.21 0.00 -1.26 -5.06 105.19 109.23 2kk4 n GLY 51 Ca 0.31 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 46.15 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 0.67 -0.33 1.61 0.52 -1.06 -3.72 118.95 115.98 2kk4 s ARG 52 Ca 0.00 -0.36 0.02 0.00 -0.52 0.00 0.00 55.73 54.87 2kk4 s ARG 52 Cb 0.00 -0.64 0.09 0.00 0.52 0.00 0.00 34.95 34.92 2kk4 s ARG 52 CO 0.00 0.17 0.03 0.42 0.02 0.00 0.00 175.30 175.94 2kk4 s ILE 53 N -0.33 2.51 -0.34 1.52 -1.09 0.20 -0.59 121.20 123.08 2kk4 s ILE 53 Ca 0.02 -2.00 -0.29 0.00 -2.23 0.00 0.00 60.65 56.15 2kk4 s ILE 53 Cb -0.04 -2.69 0.01 0.00 -1.58 0.00 0.00 42.46 38.16 2kk4 s ILE 53 CO -0.00 -0.41 1.27 -0.69 -1.23 0.00 0.00 174.94 173.88 2kk4 s VAL 54 N 1.03 4.15 0.21 2.92 1.01 -0.43 -0.90 120.40 128.40 2kk4 s VAL 54 Ca 0.04 1.27 0.07 0.00 0.00 0.00 0.00 61.98 63.36 2kk4 s VAL 54 Cb -0.20 -4.25 -0.04 0.00 0.00 0.00 0.00 36.38 31.89 2kk4 s VAL 54 CO -0.06 -0.59 0.07 0.27 0.00 0.00 0.00 175.10 174.79 2kk4 s ILE 55 N 4.47 3.97 0.00 2.22 -4.36 -0.69 -0.53 121.20 126.28 2kk4 s ILE 55 Ca 0.55 -1.45 0.00 0.00 -0.26 0.00 0.00 60.65 59.48 2kk4 s ILE 55 Cb -0.14 -3.06 0.00 0.00 1.25 0.00 0.00 42.46 40.50 2kk4 s ILE 55 CO 0.25 -0.22 0.00 0.61 0.24 0.00 0.00 174.94 175.82 2kk4 n GLY 56 N -0.55 4.66 3.68 6.27 0.00 0.85 -1.27 105.19 118.83 2kk4 n GLY 56 Ca -0.08 -1.63 -0.43 0.00 0.00 0.00 0.00 46.02 43.88 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 4.94 4.33 -0.07 1.61 -1.05 -1.26 -4.90 118.70 122.30 2kk4 s GLU 57 Ca 0.00 1.47 -0.28 0.00 -0.15 0.00 0.00 54.97 56.01 2kk4 s GLU 57 Cb 0.00 -3.60 0.06 0.00 -0.44 0.00 0.00 34.13 30.15 2kk4 s GLU 57 CO 0.00 -0.49 0.64 -0.59 0.95 0.00 0.00 175.26 175.78 2kk4 s PHE 58 N 2.61 -0.63 -0.60 4.83 -0.71 -1.26 -4.75 117.98 117.48 2kk4 s PHE 58 Ca 0.49 1.14 -0.27 0.00 -1.04 0.00 0.00 56.93 57.26 2kk4 s PHE 58 Cb -0.19 0.36 -0.01 0.00 -1.21 0.00 0.00 43.02 41.97 2kk4 s PHE 58 CO 0.15 -0.55 1.70 -0.51 -1.34 0.00 0.00 175.22 174.66 2kk4 s ASP 59 N -0.99 5.60 0.32 1.98 1.01 -1.26 -4.86 116.67 118.47 2kk4 s ASP 59 Ca -0.10 0.30 0.13 0.00 0.71 0.00 0.00 52.55 53.60 2kk4 s ASP 59 Cb -0.01 -2.54 0.53 0.00 1.01 0.00 0.00 42.92 41.91 2kk4 s ASP 59 CO 0.08 -2.13 1.69 1.05 0.21 0.00 0.00 175.17 176.08 2kk4 h GLU 60 N 13.41 0.00 -0.22 8.23 4.11 -1.98 0.13 114.58 138.27 2kk4 h GLU 60 Ca -0.27 0.00 -0.20 0.00 0.07 0.00 0.00 59.36 58.96 2kk4 h GLU 60 Cb 1.13 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.39 2kk4 h GLU 60 CO 1.20 0.50 -0.65 1.49 0.07 0.00 0.00 179.01 181.63 2kk4 h GLU 61 N 0.00 0.81 -0.01 1.06 4.81 -1.99 -0.97 114.58 118.29 2kk4 h GLU 61 Ca -0.01 -0.57 -0.16 0.00 -0.13 0.00 0.00 59.36 58.50 2kk4 h GLU 61 Cb 0.95 0.09 -0.02 0.00 0.63 0.00 0.00 28.75 30.40 2kk4 h GLU 61 CO 0.07 1.19 -0.72 0.93 -0.73 0.00 0.00 179.01 179.75 2kk4 h GLU 62 N 0.59 0.07 0.00 1.92 5.08 -1.94 -2.55 114.58 117.75 2kk4 h GLU 62 Ca -0.01 -0.06 -0.05 0.00 -1.00 0.00 0.00 59.36 58.24 2kk4 h GLU 62 Cb 1.26 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 30.52 2kk4 h GLU 62 CO 0.14 0.76 -0.23 0.00 -1.00 0.00 0.00 179.01 178.68 2kk4 h ALA 63 N 1.22 1.12 -0.10 3.43 0.00 -0.65 -2.70 119.26 121.58 2kk4 h ALA 63 Ca -0.01 -0.21 -0.21 0.00 0.00 0.00 0.00 54.91 54.47 2kk4 h ALA 63 Cb 1.28 -0.04 0.01 0.00 0.00 0.00 0.00 17.79 19.04 2kk4 h ALA 63 CO 0.10 0.29 -0.77 -0.09 0.00 0.00 0.00 179.25 178.78 2kk4 h ARG 64 N 0.00 0.69 -0.23 0.00 1.12 -0.86 -0.48 114.38 114.62 2kk4 h ARG 64 Ca -0.00 -0.61 -0.15 0.00 -1.11 0.00 0.00 59.98 58.11 2kk4 h ARG 64 Cb 0.64 0.14 0.00 0.00 -0.01 0.00 0.00 29.97 30.74 2kk4 h ARG 64 CO 0.03 1.22 -0.42 1.05 -3.11 0.00 0.00 179.97 178.74 2kk4 h GLU 65 N 0.37 0.69 0.00 0.20 4.11 -1.31 0.55 114.58 119.19 2kk4 h GLU 65 Ca -0.07 -0.44 0.00 0.00 0.07 0.00 0.00 59.36 58.92 2kk4 h GLU 65 Cb 1.41 0.05 0.00 0.00 0.50 0.00 0.00 28.75 30.71 2kk4 h GLU 65 CO 0.16 1.06 -0.13 1.47 0.07 0.00 0.00 179.01 181.63 2kk4 n LEU 66 N -4.19 0.76 -0.01 3.06 -0.00 -1.03 -2.00 117.00 113.59 2kk4 n LEU 66 Ca -0.05 0.49 -0.17 0.00 -0.00 0.00 0.00 56.01 56.28 2kk4 n LEU 66 Cb 0.55 -0.30 -0.10 0.00 -0.00 0.00 0.00 43.42 43.57 2kk4 n LEU 66 CO 0.47 -0.14 0.30 1.23 -0.00 0.00 0.00 177.39 179.24 2kk4 h GLY 67 N 4.55 0.46 2.00 1.47 0.00 -0.89 -2.51 103.07 108.15 2kk4 h GLY 67 Ca 0.00 -0.76 -0.11 0.00 0.00 0.00 0.00 47.33 46.46 2kk4 h GLY 67 CO 0.00 0.67 -0.53 0.07 0.00 0.00 0.00 176.54 176.75 2kk4 h ARG 68 N -0.08 0.00 -0.93 4.80 -0.00 -0.90 -2.12 114.38 115.15 2kk4 h ARG 68 Ca -0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 59.98 59.92 2kk4 h ARG 68 Cb 1.24 0.00 -0.05 0.00 -0.00 0.00 0.00 29.97 31.16 2kk4 h ARG 68 CO 0.11 0.53 0.57 -0.22 -0.00 0.00 0.00 179.97 180.96 2kk4 h LYS 69 N 0.00 1.26 -0.55 0.08 3.64 -1.47 -2.35 116.57 117.17 2kk4 h LYS 69 Ca -0.01 -0.11 0.01 0.00 -1.27 0.00 0.00 60.65 59.28 2kk4 h LYS 69 Cb 1.02 -0.27 -0.03 0.00 -0.41 0.00 0.00 32.23 32.54 2kk4 h LYS 69 CO 0.07 0.87 0.35 2.35 -2.27 0.00 0.00 179.45 180.82 2kk4 h TRP 70 N 1.28 0.66 -0.29 1.91 7.01 -0.92 -0.88 115.95 124.73 2kk4 h TRP 70 Ca 0.34 0.02 0.03 0.00 2.11 0.00 0.00 58.89 61.38 2kk4 h TRP 70 Cb -0.07 -0.22 -0.01 0.00 -2.10 0.00 0.00 29.16 26.75 2kk4 h TRP 70 CO 0.00 0.40 0.19 -0.07 -2.79 0.00 0.00 178.44 176.18 2kk4 h LEU 71 N 0.71 0.24 -0.06 0.65 -0.00 -1.13 0.45 115.31 116.17 2kk4 h LEU 71 Ca 0.21 -0.00 -0.07 0.00 -0.00 0.00 0.00 57.88 58.02 2kk4 h LEU 71 Cb -0.04 -0.06 0.00 0.00 -0.00 0.00 0.00 40.66 40.56 2kk4 h LEU 71 CO -0.07 0.17 -0.22 -0.08 -0.00 0.00 0.00 178.44 178.25 2kk4 h GLU 72 N 0.28 0.25 0.01 1.13 4.81 -0.91 -3.36 114.58 116.80 2kk4 h GLU 72 Ca 0.12 -0.19 -0.20 0.00 -0.13 0.00 0.00 59.36 58.95 2kk4 h GLU 72 Cb 0.12 0.03 -0.02 0.00 0.63 0.00 0.00 28.75 29.51 2kk4 h GLU 72 CO -0.02 0.82 -0.93 1.05 -0.73 0.00 0.00 179.01 179.20 2kk4 h GLU 73 N -0.26 0.08 0.00 1.92 4.11 -0.77 -3.36 114.58 116.30 2kk4 h GLU 73 Ca -0.01 -0.11 0.00 0.00 0.07 0.00 0.00 59.36 59.31 2kk4 h GLU 73 Cb 0.85 0.04 0.00 0.00 0.50 0.00 0.00 28.75 30.13 2kk4 h GLU 73 CO 0.05 0.95 0.00 0.36 0.07 0.00 0.00 179.01 180.43 2kk4 n LYS 74 N -3.53 0.26 0.00 1.06 -0.00 0.11 -2.15 118.16 113.92 2kk4 n LYS 74 Ca -0.02 0.04 0.09 0.00 -0.00 0.00 0.00 58.31 58.42 2kk4 n LYS 74 Cb 0.86 -1.50 0.49 0.00 -0.00 0.00 0.00 35.03 34.88 2kk4 n LYS 74 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 2kk4 n SER 75 N -1.05 0.00 -4.75 -5.58 2.88 -1.26 -4.77 113.62 99.09 2kk4 n SER 75 Ca 0.07 -0.17 -0.37 0.00 -1.33 0.00 0.00 58.87 57.07 2kk4 n SER 75 Cb 0.04 -0.20 0.03 0.00 -0.75 0.00 0.00 64.21 63.33 2kk4 n SER 75 CO 0.00 0.00 0.00 -0.54 -1.23 0.00 0.00 175.04 173.27 2kk4 s LYS 76 N -2.40 3.11 0.34 -1.46 -0.14 -0.91 -4.99 119.74 113.30 2kk4 s LYS 76 Ca 0.21 2.00 -0.29 0.00 -1.36 0.00 0.00 55.97 56.53 2kk4 s LYS 76 Cb 0.13 -2.12 -0.11 0.00 -1.68 0.00 0.00 37.83 34.05 2kk4 s LYS 76 CO 0.26 -1.14 1.38 -1.25 -0.76 0.00 0.00 175.35 173.84 2kk4 s PRO 77 N -3.08 4.26 0.55 -1.68 0.04 -1.26 -4.91 135.00 128.92 2kk4 s PRO 77 Ca 0.74 2.35 0.33 0.00 0.04 0.00 0.00 61.00 64.46 2kk4 s PRO 77 Cb -0.35 -3.03 1.43 0.00 0.04 0.00 0.00 34.50 32.59 2kk4 s PRO 77 CO 0.39 -0.32 2.01 -0.24 0.04 0.00 0.00 177.00 178.88 2kk4 h VAL 78 N 3.03 0.14 -2.59 -0.36 3.04 -1.94 -3.49 116.25 114.08 2kk4 h VAL 78 Ca -0.50 -0.55 0.29 0.00 -1.01 0.00 0.00 66.70 64.94 2kk4 h VAL 78 Cb 1.23 1.48 -0.11 0.00 -2.01 0.00 0.00 31.29 31.88 2kk4 h VAL 78 CO 0.65 0.05 -0.64 0.35 -1.01 0.00 0.00 177.57 176.97 2kk4 n THR 79 N -3.19 0.00 -3.85 3.17 -2.24 -1.26 -5.10 114.28 101.81 2kk4 n THR 79 Ca -0.00 0.29 -0.10 0.00 -2.27 0.00 0.00 64.05 61.97 2kk4 n THR 79 Cb 0.29 -0.67 0.02 0.00 -2.10 0.00 0.00 70.33 67.87 2kk4 n THR 79 CO 0.00 0.00 0.00 -1.48 -0.57 0.00 0.00 175.07 173.02 2kk4 s LEU 80 N -6.57 0.22 0.47 3.22 2.34 -1.26 -5.06 118.68 112.04 2kk4 s LEU 80 Ca 0.00 -1.27 0.26 0.00 0.06 0.00 0.00 54.13 53.17 2kk4 s LEU 80 Cb 0.00 2.62 1.10 0.00 -0.56 0.00 0.00 46.19 49.35 2kk4 s LEU 80 CO 0.00 -1.66 1.91 1.05 -1.06 0.00 0.00 176.35 176.58 2kk4 h GLU 81 N 2.01 0.00 -1.00 1.48 9.09 -1.95 -3.25 114.58 120.97 2kk4 h GLU 81 Ca -0.33 0.00 0.07 0.00 0.05 0.00 0.00 59.36 59.16 2kk4 h GLU 81 Cb 1.25 0.00 -0.07 0.00 -1.65 0.00 0.00 28.75 28.28 2kk4 h GLU 81 CO 0.42 0.19 0.65 1.49 0.05 0.00 0.00 179.01 181.80 2kk4 h GLU 82 N 0.00 1.11 -0.06 1.06 4.81 -1.97 -2.54 114.58 116.99 2kk4 h GLU 82 Ca -0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 59.36 59.16 2kk4 h GLU 82 Cb 0.62 -0.25 0.00 0.00 0.63 0.00 0.00 28.75 29.75 2kk4 h GLU 82 CO 0.02 0.73 0.00 1.47 -0.73 0.00 0.00 179.01 180.51 2kk4 n LEU 83 N -4.52 0.98 0.00 1.64 -0.00 -1.23 -4.89 117.00 108.99 2kk4 n LEU 83 Ca 0.16 -0.37 0.00 0.00 -0.00 0.00 0.00 56.01 55.80 2kk4 n LEU 83 Cb 0.21 -0.03 0.00 0.00 -0.00 0.00 0.00 43.42 43.60 2kk4 n LEU 83 CO 0.31 0.19 0.00 2.29 -0.00 0.00 0.00 177.39 180.18 2kk4 n LYS 84 N -0.18 0.97 -2.21 1.47 2.85 -0.96 -5.10 118.16 115.00 2kk4 n LYS 84 Ca 0.18 0.00 -0.42 0.00 -1.05 0.00 0.00 58.31 57.02 2kk4 n LYS 84 Cb 0.24 0.00 -0.03 0.00 -0.65 0.00 0.00 35.03 34.59 2kk4 n LYS 84 CO 0.00 0.00 0.00 -1.12 -0.05 0.00 0.00 177.40 176.23 2kk4 s SER 85 N -0.99 6.87 -0.91 -5.58 0.01 -1.26 -4.94 113.70 106.88 2kk4 s SER 85 Ca 0.00 2.25 -0.24 0.00 1.31 0.00 0.00 55.95 59.27 2kk4 s SER 85 Cb 0.00 -2.58 -0.00 0.00 0.21 0.00 0.00 66.02 63.65 2kk4 s SER 85 CO 0.00 -0.63 1.70 -0.47 0.41 0.00 0.00 173.24 174.25 2kk4 s TYR 86 N 1.25 2.11 0.00 2.43 5.04 -1.26 -4.82 117.35 122.10 2kk4 s TYR 86 Ca 0.64 0.01 0.00 0.00 -2.44 0.00 0.00 57.07 55.28 2kk4 s TYR 86 Cb -0.35 -4.35 0.00 0.00 0.35 0.00 0.00 41.96 37.61 2kk4 s TYR 86 CO 0.30 -1.89 0.00 0.41 -1.34 0.00 0.00 175.55 173.03 2kk4 n GLY 87 N 6.68 2.02 0.44 8.97 0.00 -1.26 -5.07 105.19 116.96 2kk4 n GLY 87 Ca 0.33 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.34 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 -0.28 -0.56 -2.10 1.61 7.35 -1.26 -5.08 117.46 117.14 2kk4 n PHE 88 Ca 0.00 0.00 -0.03 0.00 -0.76 0.00 0.00 57.45 56.66 2kk4 n PHE 88 Cb 0.00 0.11 0.01 0.00 0.35 0.00 0.00 39.48 39.95 2kk4 n PHE 88 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 2kk4 n GLY 89 N -1.49 -0.23 3.59 7.13 0.00 -1.26 -4.93 105.19 108.01 2kk4 n GLY 89 Ca 0.00 0.04 -0.44 0.00 0.00 0.00 0.00 46.02 45.61 2kk4 n GLY 89 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2kk4 n GLU 90 N -1.71 2.01 -3.63 1.61 1.02 -1.26 -4.95 120.64 113.74 2kk4 n GLU 90 Ca -0.01 0.61 -0.39 0.00 -0.02 0.00 0.00 57.16 57.35 2kk4 n GLU 90 Cb 0.52 -3.05 -0.08 0.00 -0.02 0.00 0.00 31.44 28.81 2kk4 n GLU 90 CO 0.00 0.00 0.00 -1.21 1.18 0.00 0.00 177.13 177.10 2kk4 s GLU 91 N 5.85 2.73 -1.00 3.49 0.41 -1.26 -4.68 118.70 124.25 2kk4 s GLU 91 Ca 1.00 -2.40 -0.22 0.00 -0.41 0.00 0.00 54.97 52.94 2kk4 s GLU 91 Cb -0.45 -3.88 0.07 0.00 -1.78 0.00 0.00 34.13 28.09 2kk4 s GLU 91 CO 0.40 -1.19 1.36 0.20 -0.49 0.00 0.00 175.26 175.53 2kk4 s GLY 92 N 1.26 1.47 -0.01 -1.39 0.00 -1.26 -5.00 107.32 102.39 2kk4 s GLY 92 Ca 0.15 -2.42 -0.30 0.00 0.00 0.00 0.00 44.72 42.15 2kk4 s GLY 92 CO -0.04 2.48 1.87 1.85 0.00 0.00 0.00 173.10 179.26 2kk4 s GLU 93 N 4.27 4.11 0.00 2.90 2.12 -1.26 -4.47 118.70 126.37 2kk4 s GLU 93 Ca 0.42 2.43 0.00 0.00 0.36 0.00 0.00 54.97 58.18 2kk4 s GLU 93 Cb -0.01 -4.11 0.00 0.00 0.26 0.00 0.00 34.13 30.26 2kk4 s GLU 93 CO -0.10 -0.97 0.00 0.41 -0.54 0.00 0.00 175.26 174.06 2kk4 n GLY 94 N 4.46 0.47 0.00 -1.50 0.00 -1.26 -5.13 105.19 102.23 2kk4 n GLY 94 Ca 0.19 -1.64 0.00 0.00 0.00 0.00 0.00 46.02 44.58 2kk4 n GLY 94 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76