#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kk4 s GLY 2 N 0.00 0.14 -1.38 2.61 0.00 -1.26 -5.07 107.32 102.36 2kk4 s GLY 2 Ca 0.00 -0.49 -0.16 0.00 0.00 0.00 0.00 44.72 44.07 2kk4 s GLY 2 CO 0.00 -0.01 1.99 1.57 0.00 0.00 0.00 173.10 176.65 2kk4 n HIS 3 N -0.51 4.08 0.29 1.90 -0.00 -1.26 -4.69 115.22 115.02 2kk4 n HIS 3 Ca -0.06 -2.90 0.16 0.00 0.46 0.00 0.00 57.72 55.38 2kk4 n HIS 3 Cb 0.60 -2.60 0.58 0.00 -0.12 0.00 0.00 29.99 28.45 2kk4 n HIS 3 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 2kk4 h MET 4 N 6.79 0.00 -5.56 1.57 -0.00 -2.01 -3.39 114.93 112.33 2kk4 h MET 4 Ca 0.51 0.00 -0.26 0.00 -0.00 0.00 0.00 59.70 59.95 2kk4 h MET 4 Cb 0.75 0.00 -0.01 0.00 -0.00 0.00 0.00 31.60 32.35 2kk4 h MET 4 CO 1.68 0.00 0.84 0.34 -0.00 0.00 0.00 176.91 179.77 2kk4 s ASP 5 N -5.63 4.37 -1.12 -0.10 2.15 -1.26 -4.90 116.67 110.18 2kk4 s ASP 5 Ca 0.03 0.38 -0.13 0.00 0.43 0.00 0.00 52.55 53.25 2kk4 s ASP 5 Cb 0.08 -2.53 0.19 0.00 -0.30 0.00 0.00 42.92 40.37 2kk4 s ASP 5 CO 0.55 -3.23 1.28 -0.76 -0.17 0.00 0.00 175.17 172.84 2kk4 s LEU 6 N 12.73 5.45 -1.05 -1.34 1.43 -1.26 -4.96 118.68 129.67 2kk4 s LEU 6 Ca 0.89 -2.98 -0.25 0.00 -1.03 0.00 0.00 54.13 50.77 2kk4 s LEU 6 Cb -0.14 -2.35 -0.13 0.00 0.03 0.00 0.00 46.19 43.61 2kk4 s LEU 6 CO 0.15 -0.68 2.05 -0.51 0.23 0.00 0.00 176.35 177.59 2kk4 s ILE 7 N 1.01 3.31 -0.11 -0.59 1.10 -1.26 -4.85 121.20 119.81 2kk4 s ILE 7 Ca 0.37 -0.45 -0.03 0.00 -0.51 0.00 0.00 60.65 60.03 2kk4 s ILE 7 Cb -0.05 -4.10 0.05 0.00 0.15 0.00 0.00 42.46 38.51 2kk4 s ILE 7 CO -0.04 -0.59 0.11 0.00 -2.11 0.00 0.00 174.94 172.31 2kk4 s MET 9 N 2.21 0.87 -0.44 0.00 0.00 -1.25 -4.96 119.30 115.74 2kk4 s MET 9 Ca 0.04 0.10 -0.28 0.00 0.00 0.00 0.00 55.69 55.55 2kk4 s MET 9 Cb -0.14 0.41 -0.02 0.00 0.00 0.00 0.00 34.83 35.08 2kk4 s MET 9 CO -0.07 -0.25 1.77 0.71 0.00 0.00 0.00 175.02 177.18 2kk4 s TYR 10 N -1.16 1.83 0.02 4.11 2.02 -1.23 -1.74 117.35 121.20 2kk4 s TYR 10 Ca -0.11 0.69 -0.26 0.00 -0.37 0.00 0.00 57.07 57.02 2kk4 s TYR 10 Cb -0.02 -4.14 -0.05 0.00 -0.40 0.00 0.00 41.96 37.35 2kk4 s TYR 10 CO 0.07 -2.60 0.80 0.08 -1.57 0.00 0.00 175.55 172.33 2kk4 s VAL 11 N 7.48 4.81 -0.15 0.71 1.01 -0.19 -1.47 120.40 132.59 2kk4 s VAL 11 Ca 0.73 1.69 -0.01 0.00 0.00 0.00 0.00 61.98 64.39 2kk4 s VAL 11 Cb -0.18 -4.14 -0.01 0.00 0.00 0.00 0.00 36.38 32.05 2kk4 s VAL 11 CO 0.29 0.30 -0.11 -0.36 0.00 0.00 0.00 175.10 175.22 2kk4 s PHE 12 N 0.31 2.85 -1.03 5.22 0.40 0.10 -0.89 117.98 124.94 2kk4 s PHE 12 Ca 0.41 -0.74 -0.23 0.00 -0.60 0.00 0.00 56.93 55.77 2kk4 s PHE 12 Cb -0.20 -1.90 0.02 0.00 0.51 0.00 0.00 43.02 41.45 2kk4 s PHE 12 CO 0.23 -0.30 1.63 0.21 0.70 0.00 0.00 175.22 177.69 2kk4 s LYS 13 N 0.62 3.32 3.10 0.44 2.47 0.12 -1.43 119.74 128.38 2kk4 s LYS 13 Ca -0.07 -1.01 0.00 0.00 -1.56 0.00 0.00 55.97 53.34 2kk4 s LYS 13 Cb -0.15 -5.30 0.00 0.00 -1.46 0.00 0.00 37.83 30.92 2kk4 s LYS 13 CO 0.03 -2.59 0.00 0.41 0.16 0.00 0.00 175.35 173.36 2kk4 n GLY 14 N 6.67 1.34 0.00 5.54 0.00 0.24 -2.51 105.19 116.47 2kk4 n GLY 14 Ca 0.37 0.25 0.00 0.00 0.00 0.00 0.00 46.02 46.64 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 -0.45 -4.33 1.61 1.02 -1.26 -4.72 120.64 112.50 2kk4 n GLU 15 Ca 0.00 -0.59 -0.28 0.00 -0.02 0.00 0.00 57.16 56.26 2kk4 n GLU 15 Cb 0.00 -0.97 -0.11 0.00 -0.02 0.00 0.00 31.44 30.34 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 -0.12 1.74 -0.24 3.49 -1.05 -1.04 -5.09 118.70 116.38 2kk4 s GLU 16 Ca 0.00 -1.29 -0.29 0.00 -0.15 0.00 0.00 54.97 53.25 2kk4 s GLU 16 Cb 0.00 -2.05 -0.03 0.00 -0.44 0.00 0.00 34.13 31.61 2kk4 s GLU 16 CO 0.00 0.45 1.77 0.45 0.95 0.00 0.00 175.26 178.88 2kk4 s SER 17 N -2.38 6.10 -0.15 0.83 0.15 -1.26 0.13 113.70 117.13 2kk4 s SER 17 Ca 0.19 1.59 -0.16 0.00 0.70 0.00 0.00 55.95 58.28 2kk4 s SER 17 Cb -0.10 -2.53 -0.13 0.00 -1.71 0.00 0.00 66.02 61.56 2kk4 s SER 17 CO 0.11 -1.49 0.23 0.15 1.20 0.00 0.00 173.24 173.43 2kk4 h PHE 18 N 11.98 0.00 0.00 3.44 3.57 -1.32 -3.44 116.94 131.17 2kk4 h PHE 18 Ca -0.35 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.15 2kk4 h PHE 18 Cb 1.17 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.91 2kk4 h PHE 18 CO 0.93 0.66 0.00 0.41 -2.23 0.00 0.00 178.31 178.09 2kk4 n GLY 19 N 1.61 -0.86 2.87 2.40 0.00 -0.71 -4.58 105.19 105.91 2kk4 n GLY 19 Ca -0.13 0.02 -0.15 0.00 0.00 0.00 0.00 46.02 45.77 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 -0.37 0.20 -0.32 1.61 -1.05 -0.83 -1.03 118.70 116.92 2kk4 s GLU 20 Ca 0.00 -0.02 -0.29 0.00 -0.15 0.00 0.00 54.97 54.52 2kk4 s GLU 20 Cb 0.00 -0.26 -0.01 0.00 -0.44 0.00 0.00 34.13 33.42 2kk4 s GLU 20 CO 0.00 -0.02 1.54 -1.54 0.95 0.00 0.00 175.26 176.19 2kk4 s SER 21 N 0.32 6.31 -0.19 0.83 1.04 -0.71 -0.39 113.70 120.91 2kk4 s SER 21 Ca -0.03 1.22 0.05 0.00 0.48 0.00 0.00 55.95 57.68 2kk4 s SER 21 Cb -0.05 -2.53 -0.22 0.00 0.10 0.00 0.00 66.02 63.32 2kk4 s SER 21 CO -0.01 -1.38 0.07 0.00 0.98 0.00 0.00 173.24 172.90 2kk4 n ILE 22 N 6.82 1.54 -3.96 -1.02 0.00 -0.34 -3.69 119.36 118.70 2kk4 n ILE 22 Ca 0.18 -0.68 -0.11 0.00 0.00 0.00 0.00 62.75 62.14 2kk4 n ILE 22 Cb 0.47 -1.21 -0.02 0.00 0.00 0.00 0.00 39.64 38.88 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 -6.33 0.37 -0.22 9.51 2.15 -1.08 -4.82 116.67 116.25 2kk4 s ASP 23 Ca -0.23 -1.22 -0.18 0.00 0.43 0.00 0.00 52.55 51.35 2kk4 s ASP 23 Cb 0.08 0.72 0.06 0.00 -0.30 0.00 0.00 42.92 43.48 2kk4 s ASP 23 CO 0.72 -1.41 0.58 0.54 -0.17 0.00 0.00 175.17 175.42 2kk4 s VAL 24 N -3.01 -0.00 -0.04 1.11 0.11 -1.26 -0.73 120.40 116.57 2kk4 s VAL 24 Ca 0.23 0.01 0.00 0.00 -2.93 0.00 0.00 61.98 59.29 2kk4 s VAL 24 Cb -0.02 -0.82 0.03 0.00 -1.53 0.00 0.00 36.38 34.04 2kk4 s VAL 24 CO 0.15 0.01 -0.00 -0.72 -3.33 0.00 0.00 175.10 171.20 2kk4 s TYR 25 N 0.69 0.41 0.00 1.54 1.13 -0.44 -4.94 117.35 115.74 2kk4 s TYR 25 Ca -0.03 -0.03 0.00 0.00 -1.41 0.00 0.00 57.07 55.59 2kk4 s TYR 25 Cb -0.05 -0.51 0.00 0.00 -1.10 0.00 0.00 41.96 40.30 2kk4 s TYR 25 CO -0.05 -0.17 0.00 0.41 -2.51 0.00 0.00 175.55 173.23 2kk4 n GLY 26 N 4.35 1.27 0.97 5.49 0.00 -1.26 -1.29 105.19 114.73 2kk4 n GLY 26 Ca -0.22 0.41 0.08 0.00 0.00 0.00 0.00 46.02 46.29 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 11.81 4.00 -3.83 1.61 9.92 -1.26 -4.95 116.55 133.86 2kk4 n ASP 27 Ca 0.00 -2.93 -0.27 0.00 -0.53 0.00 0.00 54.79 51.06 2kk4 n ASP 27 Cb 0.00 -0.54 -0.17 0.00 -0.64 0.00 0.00 41.12 39.78 2kk4 n ASP 27 CO 0.00 0.00 0.00 -0.31 0.13 0.00 0.00 177.20 177.02 2kk4 s TYR 28 N -2.68 1.29 -0.37 1.24 2.02 -0.41 -1.43 117.35 117.00 2kk4 s TYR 28 Ca 0.42 -0.79 -0.29 0.00 -0.37 0.00 0.00 57.07 56.04 2kk4 s TYR 28 Cb 0.33 -1.12 0.02 0.00 -0.40 0.00 0.00 41.96 40.79 2kk4 s TYR 28 CO 0.10 -0.54 1.14 -1.17 -1.57 0.00 0.00 175.55 173.51 2kk4 s LEU 29 N 1.77 3.81 -0.49 -1.29 2.96 0.78 -1.33 118.68 124.89 2kk4 s LEU 29 Ca 0.02 0.87 -0.28 0.00 -0.22 0.00 0.00 54.13 54.51 2kk4 s LEU 29 Cb -0.15 -3.55 0.01 0.00 0.50 0.00 0.00 46.19 43.00 2kk4 s LEU 29 CO -0.07 -1.06 1.47 -0.63 -1.32 0.00 0.00 176.35 174.74 2kk4 s ILE 30 N 4.09 3.78 -0.34 6.68 -1.09 0.09 -1.08 121.20 133.33 2kk4 s ILE 30 Ca 0.48 0.72 -0.10 0.00 -2.23 0.00 0.00 60.65 59.52 2kk4 s ILE 30 Cb -0.11 -4.26 0.01 0.00 -1.58 0.00 0.00 42.46 36.52 2kk4 s ILE 30 CO 0.23 -0.94 0.17 -0.69 -1.23 0.00 0.00 174.94 172.47 2kk4 s VAL 31 N 6.10 4.57 -0.44 2.92 1.01 -0.77 -1.19 120.40 132.59 2kk4 s VAL 31 Ca 0.59 -0.61 -0.29 0.00 0.00 0.00 0.00 61.98 61.67 2kk4 s VAL 31 Cb -0.13 -3.42 0.02 0.00 0.00 0.00 0.00 36.38 32.85 2kk4 s VAL 31 CO 0.28 -0.05 1.35 -0.75 0.00 0.00 0.00 175.10 175.93 2kk4 s LYS 32 N 1.58 3.59 0.26 2.72 2.36 0.47 -0.95 119.74 129.77 2kk4 s LYS 32 Ca 0.03 0.81 -0.01 0.00 -2.55 0.00 0.00 55.97 54.25 2kk4 s LYS 32 Cb -0.18 -4.01 -0.04 0.00 -1.05 0.00 0.00 37.83 32.55 2kk4 s LYS 32 CO 0.06 -1.55 0.47 0.14 1.55 0.00 0.00 175.35 176.02 2kk4 s VAL 33 N 5.25 5.13 0.57 4.02 -7.23 0.02 -1.96 120.40 126.22 2kk4 s VAL 33 Ca 0.57 -0.30 0.38 0.00 -1.81 0.00 0.00 61.98 60.83 2kk4 s VAL 33 Cb -0.12 -3.77 0.56 0.00 0.56 0.00 0.00 36.38 33.61 2kk4 s VAL 33 CO 0.32 -0.31 1.60 1.23 -0.31 0.00 0.00 175.10 177.63 2kk4 h GLY 34 N 1.59 0.00 0.05 2.32 0.00 -1.96 -1.24 103.07 103.83 2kk4 h GLY 34 Ca -0.48 0.00 -0.36 0.00 0.00 0.00 0.00 47.33 46.49 2kk4 h GLY 34 CO 0.66 0.00 -1.97 -1.30 0.00 0.00 0.00 176.54 173.92 2kk4 n THR 35 N -3.79 1.55 -4.28 4.70 -2.24 -1.26 -5.10 114.28 103.86 2kk4 n THR 35 Ca 0.30 -0.28 -0.19 0.00 -2.27 0.00 0.00 64.05 61.61 2kk4 n THR 35 Cb 1.54 -1.90 -0.08 0.00 -2.10 0.00 0.00 70.33 67.79 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 -4.18 0.41 -3.48 -0.78 -0.58 -0.47 -5.12 120.64 106.43 2kk4 n GLU 36 Ca -0.43 -3.30 -0.43 0.00 -0.42 0.00 0.00 57.16 52.58 2kk4 n GLU 36 Cb 0.83 2.70 -0.09 0.00 -0.57 0.00 0.00 31.44 34.30 2kk4 n GLU 36 CO 0.00 0.00 0.00 -0.06 -0.48 0.00 0.00 177.13 176.59 2kk4 s PHE 37 N -3.34 3.25 -0.42 -0.32 0.40 -1.26 -0.80 117.98 115.50 2kk4 s PHE 37 Ca 0.39 -0.90 -0.12 0.00 -0.60 0.00 0.00 56.93 55.71 2kk4 s PHE 37 Cb 0.02 -2.79 0.06 0.00 0.51 0.00 0.00 43.02 40.82 2kk4 s PHE 37 CO 0.28 -0.70 0.28 -0.51 0.70 0.00 0.00 175.22 175.26 2kk4 s LEU 38 N 1.61 5.14 -0.87 -0.37 1.43 -0.12 -4.57 118.68 120.92 2kk4 s LEU 38 Ca 0.04 -1.28 -0.25 0.00 -1.03 0.00 0.00 54.13 51.61 2kk4 s LEU 38 Cb -0.21 -2.05 0.04 0.00 0.03 0.00 0.00 46.19 43.99 2kk4 s LEU 38 CO 0.07 -0.52 1.35 0.00 0.23 0.00 0.00 176.35 177.49 2kk4 s ALA 39 N 1.53 2.75 0.10 4.21 0.00 -1.02 -1.85 121.76 127.47 2kk4 s ALA 39 Ca 0.03 -1.82 -0.29 0.00 0.00 0.00 0.00 51.96 49.88 2kk4 s ALA 39 Cb -0.22 -4.37 -0.06 0.00 0.00 0.00 0.00 23.12 18.47 2kk4 s ALA 39 CO 0.05 -3.43 0.94 0.14 0.00 0.00 0.00 175.76 173.46 2kk4 s VAL 40 N 5.30 4.55 0.85 0.00 -7.23 -0.24 -4.49 120.40 119.12 2kk4 s VAL 40 Ca 0.40 2.02 -0.11 0.00 -1.81 0.00 0.00 61.98 62.48 2kk4 s VAL 40 Cb -0.04 -4.30 0.11 0.00 0.56 0.00 0.00 36.38 32.70 2kk4 s VAL 40 CO 0.03 0.32 1.14 -2.16 -0.31 0.00 0.00 175.10 174.11 2kk4 s PRO 41 N 0.03 1.53 0.40 4.82 0.04 -1.26 -0.15 135.00 140.41 2kk4 s PRO 41 Ca 0.46 1.47 0.07 0.00 0.04 0.00 0.00 61.00 63.04 2kk4 s PRO 41 Cb -0.23 -1.79 0.82 0.00 0.04 0.00 0.00 34.50 33.34 2kk4 s PRO 41 CO 0.29 -2.24 2.03 0.87 0.04 0.00 0.00 177.00 177.99 2kk4 h LYS 42 N -1.43 0.60 0.00 4.56 1.79 -1.62 -1.30 116.57 119.17 2kk4 h LYS 42 Ca -0.44 -0.04 -0.06 0.00 -2.18 0.00 0.00 60.65 57.94 2kk4 h LYS 42 Cb 1.26 -0.14 -0.01 0.00 -1.58 0.00 0.00 32.23 31.77 2kk4 h LYS 42 CO 0.45 0.40 -0.29 1.57 -1.08 0.00 0.00 179.45 180.51 2kk4 h LYS 43 N 0.62 0.00 -0.87 3.15 2.10 -1.92 -2.86 116.57 116.79 2kk4 h LYS 43 Ca 0.21 0.00 0.02 0.00 -2.00 0.00 0.00 60.65 58.88 2kk4 h LYS 43 Cb 0.06 0.00 -0.05 0.00 -0.90 0.00 0.00 32.23 31.34 2kk4 h LYS 43 CO -0.05 0.29 0.57 1.03 -2.00 0.00 0.00 179.45 179.29 2kk4 h SER 44 N 0.00 0.97 -2.46 7.07 0.87 -1.44 -3.40 113.55 115.15 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 0.63 -0.23 -0.01 0.00 -0.44 0.00 0.00 62.40 62.35 2kk4 h SER 44 CO 0.04 0.69 1.27 -0.63 -0.53 0.00 0.00 176.83 177.66 2kk4 s ILE 45 N -5.95 3.35 -0.12 2.23 1.09 -1.08 -0.92 121.20 119.79 2kk4 s ILE 45 Ca -0.12 0.39 -0.18 0.00 -1.10 0.00 0.00 60.65 59.64 2kk4 s ILE 45 Cb 0.18 -3.37 -0.16 0.00 -1.06 0.00 0.00 42.46 38.05 2kk4 s ILE 45 CO 0.80 -0.17 0.48 0.11 -0.10 0.00 0.00 174.94 176.06 2kk4 h LYS 46 N 12.15 -0.00 -3.33 2.79 1.79 -0.81 -3.48 116.57 125.68 2kk4 h LYS 46 Ca -0.39 0.00 -0.18 0.00 -2.18 0.00 0.00 60.65 57.90 2kk4 h LYS 46 Cb 1.20 0.00 -0.26 0.00 -1.58 0.00 0.00 32.23 31.59 2kk4 h LYS 46 CO 0.98 0.62 -0.51 -1.12 -1.08 0.00 0.00 179.45 178.34 2kk4 s SER 47 N -5.96 -0.16 -0.40 0.86 0.01 -1.14 -5.04 113.70 101.86 2kk4 s SER 47 Ca -0.12 0.29 -0.15 0.00 1.31 0.00 0.00 55.95 57.28 2kk4 s SER 47 Cb -0.02 0.34 0.02 0.00 0.21 0.00 0.00 66.02 66.57 2kk4 s SER 47 CO 0.43 -0.10 0.33 0.54 0.41 0.00 0.00 173.24 174.85 2kk4 s VAL 48 N -0.07 5.22 0.49 3.43 0.11 -1.26 -1.10 120.40 127.21 2kk4 s VAL 48 Ca -0.02 -0.53 0.08 0.00 -2.93 0.00 0.00 61.98 58.58 2kk4 s VAL 48 Cb -0.02 -3.93 0.02 0.00 -1.53 0.00 0.00 36.38 30.92 2kk4 s VAL 48 CO 0.00 -0.30 0.50 -1.61 -3.33 0.00 0.00 175.10 170.37 2kk4 s GLU 49 N 1.79 2.44 -0.53 1.54 0.41 -0.14 -5.01 118.70 119.21 2kk4 s GLU 49 Ca 0.07 -1.65 -0.27 0.00 -0.41 0.00 0.00 54.97 52.71 2kk4 s GLU 49 Cb -0.18 -2.41 -0.03 0.00 -1.78 0.00 0.00 34.13 29.72 2kk4 s GLU 49 CO 0.11 -0.47 1.96 0.34 -0.49 0.00 0.00 175.26 176.71 2kk4 s ASP 50 N -4.32 5.23 -0.68 -0.19 2.15 -1.26 -2.09 116.67 115.50 2kk4 s ASP 50 Ca 0.48 0.68 0.00 0.00 0.43 0.00 0.00 52.55 54.15 2kk4 s ASP 50 Cb -0.04 -2.52 0.00 0.00 -0.30 0.00 0.00 42.92 40.05 2kk4 s ASP 50 CO 0.29 -2.35 0.00 0.61 -0.17 0.00 0.00 175.17 173.56 2kk4 n GLY 51 N 5.71 0.86 2.95 2.66 0.00 -1.26 -5.02 105.19 111.08 2kk4 n GLY 51 Ca 0.24 -0.56 -0.15 0.00 0.00 0.00 0.00 46.02 45.55 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 -2.31 0.36 -0.36 1.61 0.52 -0.89 -3.54 118.95 114.33 2kk4 s ARG 52 Ca 0.00 -0.17 0.00 0.00 -0.52 0.00 0.00 55.73 55.05 2kk4 s ARG 52 Cb 0.00 -0.34 0.10 0.00 0.52 0.00 0.00 34.95 35.23 2kk4 s ARG 52 CO 0.00 0.09 0.10 0.42 0.02 0.00 0.00 175.30 175.93 2kk4 s ILE 53 N -0.13 2.77 -0.25 1.52 -1.09 -0.54 -0.96 121.20 122.52 2kk4 s ILE 53 Ca 0.01 -2.07 -0.29 0.00 -2.23 0.00 0.00 60.65 56.08 2kk4 s ILE 53 Cb -0.02 -2.90 0.01 0.00 -1.58 0.00 0.00 42.46 37.98 2kk4 s ILE 53 CO -0.00 -0.54 1.08 -0.69 -1.23 0.00 0.00 174.94 173.56 2kk4 s VAL 54 N 1.05 4.58 0.04 2.92 1.01 -0.26 -0.72 120.40 129.03 2kk4 s VAL 54 Ca 0.07 1.89 0.05 0.00 0.00 0.00 0.00 61.98 63.98 2kk4 s VAL 54 Cb -0.21 -4.30 -0.04 0.00 0.00 0.00 0.00 36.38 31.84 2kk4 s VAL 54 CO -0.05 -0.26 -0.09 0.27 0.00 0.00 0.00 175.10 174.97 2kk4 s ILE 55 N 3.38 3.46 -0.14 2.22 -4.36 -0.52 -0.20 121.20 125.05 2kk4 s ILE 55 Ca 0.46 -0.99 -0.12 0.00 -0.26 0.00 0.00 60.65 59.74 2kk4 s ILE 55 Cb -0.15 -2.54 -0.06 0.00 1.25 0.00 0.00 42.46 40.96 2kk4 s ILE 55 CO 0.10 0.29 -0.26 0.61 0.24 0.00 0.00 174.94 175.92 2kk4 n GLY 56 N 1.24 -0.37 3.26 6.27 0.00 -0.10 -0.59 105.19 114.89 2kk4 n GLY 56 Ca -0.15 -0.19 -0.13 0.00 0.00 0.00 0.00 46.02 45.55 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 -2.55 0.47 -0.21 1.61 1.03 -1.26 -4.80 118.70 112.99 2kk4 s GLU 57 Ca -0.24 0.41 -0.28 0.00 0.03 0.00 0.00 54.97 54.89 2kk4 s GLU 57 Cb 0.06 0.22 0.13 0.00 -0.80 0.00 0.00 34.13 33.74 2kk4 s GLU 57 CO 0.33 -0.07 1.04 -0.59 -1.33 0.00 0.00 175.26 174.64 2kk4 s PHE 58 N -0.02 -0.37 -0.51 4.83 -0.71 -1.26 -4.41 117.98 115.52 2kk4 s PHE 58 Ca -0.02 0.75 -0.28 0.00 -1.04 0.00 0.00 56.93 56.33 2kk4 s PHE 58 Cb -0.03 0.43 0.01 0.00 -1.21 0.00 0.00 43.02 42.22 2kk4 s PHE 58 CO 0.01 -0.28 1.43 -0.51 -1.34 0.00 0.00 175.22 174.53 2kk4 s ASP 59 N -0.65 6.18 0.45 1.98 1.11 -1.26 -4.89 116.67 119.59 2kk4 s ASP 59 Ca 0.01 0.49 0.16 0.00 0.18 0.00 0.00 52.55 53.38 2kk4 s ASP 59 Cb -0.02 -2.54 1.03 0.00 1.07 0.00 0.00 42.92 42.46 2kk4 s ASP 59 CO -0.02 -1.63 1.99 1.05 1.18 0.00 0.00 175.17 177.74 2kk4 h GLU 60 N 11.04 0.00 -0.54 8.23 4.11 -1.98 0.19 114.58 135.64 2kk4 h GLU 60 Ca -0.27 0.00 -0.11 0.00 0.07 0.00 0.00 59.36 59.05 2kk4 h GLU 60 Cb 1.10 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.33 2kk4 h GLU 60 CO 1.14 0.19 -0.09 0.93 0.07 0.00 0.00 179.01 181.26 2kk4 h GLU 61 N 0.00 1.01 -0.20 1.06 5.08 -2.00 -1.60 114.58 117.93 2kk4 h GLU 61 Ca -0.00 -0.37 -0.06 0.00 -1.00 0.00 0.00 59.36 57.93 2kk4 h GLU 61 Cb 0.36 -0.07 -0.00 0.00 0.50 0.00 0.00 28.75 29.54 2kk4 h GLU 61 CO 0.03 1.05 -0.12 0.93 -1.00 0.00 0.00 179.01 179.89 2kk4 h GLU 62 N 0.89 0.44 -0.67 2.33 5.08 -1.84 -2.92 114.58 117.89 2kk4 h GLU 62 Ca 0.14 -0.20 0.03 0.00 -1.00 0.00 0.00 59.36 58.33 2kk4 h GLU 62 Cb 0.66 -0.01 -0.04 0.00 0.50 0.00 0.00 28.75 29.86 2kk4 h GLU 62 CO 0.05 0.75 0.44 0.00 -1.00 0.00 0.00 179.01 179.24 2kk4 h ALA 63 N 0.69 1.61 -0.01 3.43 0.00 -0.84 -0.61 119.26 123.53 2kk4 h ALA 63 Ca 0.04 -0.03 -0.22 0.00 0.00 0.00 0.00 54.91 54.70 2kk4 h ALA 63 Cb 0.63 -0.23 0.02 0.00 0.00 0.00 0.00 17.79 18.20 2kk4 h ALA 63 CO 0.03 0.32 -0.84 0.07 0.00 0.00 0.00 179.25 178.84 2kk4 h ARG 64 N 0.81 0.59 -0.15 0.00 0.11 -1.36 -1.09 114.38 113.28 2kk4 h ARG 64 Ca 0.26 -0.62 -0.22 0.00 0.10 0.00 0.00 59.98 59.50 2kk4 h ARG 64 Cb 0.04 0.17 0.01 0.00 1.11 0.00 0.00 29.97 31.30 2kk4 h ARG 64 CO -0.07 1.23 -0.78 1.05 0.10 0.00 0.00 179.97 181.50 2kk4 h GLU 65 N 0.20 0.76 0.00 0.08 4.11 -1.22 -0.18 114.58 118.33 2kk4 h GLU 65 Ca -0.10 -0.62 0.00 0.00 0.07 0.00 0.00 59.36 58.70 2kk4 h GLU 65 Cb 1.51 0.13 0.00 0.00 0.50 0.00 0.00 28.75 30.89 2kk4 h GLU 65 CO 0.17 1.23 -0.29 1.37 0.07 0.00 0.00 179.01 181.55 2kk4 h LEU 66 N 0.52 0.00 -0.05 3.06 8.10 -1.28 -2.00 115.31 123.67 2kk4 h LEU 66 Ca -0.05 -0.06 -0.26 0.00 0.11 0.00 0.00 57.88 57.62 2kk4 h LEU 66 Cb 1.40 0.00 0.02 0.00 -0.44 0.00 0.00 40.66 41.64 2kk4 h LEU 66 CO 0.16 0.03 -1.01 1.23 -4.11 0.00 0.00 178.44 174.74 2kk4 h GLY 67 N 4.34 0.72 2.00 0.17 0.00 -1.07 -1.32 103.07 107.90 2kk4 h GLY 67 Ca 0.00 -1.24 -0.09 0.00 0.00 0.00 0.00 47.33 46.00 2kk4 h GLY 67 CO 0.00 1.10 -0.42 0.07 0.00 0.00 0.00 176.54 177.29 2kk4 h ARG 68 N 0.37 0.00 -0.53 4.80 0.11 -1.08 -1.85 114.38 116.20 2kk4 h ARG 68 Ca -0.12 0.00 -0.08 0.00 0.10 0.00 0.00 59.98 59.88 2kk4 h ARG 68 Cb 1.66 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 32.72 2kk4 h ARG 68 CO 0.19 0.42 -0.00 -0.22 0.10 0.00 0.00 179.97 180.46 2kk4 h LYS 69 N 0.00 0.90 -0.06 0.08 3.64 -1.37 -2.37 116.57 117.39 2kk4 h LYS 69 Ca -0.00 -0.26 -0.00 0.00 -1.27 0.00 0.00 60.65 59.11 2kk4 h LYS 69 Cb 1.18 -0.10 -0.00 0.00 -0.41 0.00 0.00 32.23 32.90 2kk4 h LYS 69 CO 0.05 0.90 0.04 2.35 -2.27 0.00 0.00 179.45 180.52 2kk4 h TRP 70 N 0.84 0.08 -0.95 1.91 7.01 -1.02 -0.67 115.95 123.15 2kk4 h TRP 70 Ca 0.16 0.00 0.23 0.00 2.11 0.00 0.00 58.89 61.39 2kk4 h TRP 70 Cb 0.50 -0.03 -0.07 0.00 -2.10 0.00 0.00 29.16 27.46 2kk4 h TRP 70 CO 0.03 0.09 0.63 -0.07 -2.79 0.00 0.00 178.44 176.33 2kk4 h LEU 71 N 0.05 0.36 0.17 0.65 3.38 -1.14 0.13 115.31 118.90 2kk4 h LEU 71 Ca 0.02 0.05 -0.01 0.00 0.09 0.00 0.00 57.88 58.03 2kk4 h LEU 71 Cb 0.03 -0.02 0.00 0.00 0.09 0.00 0.00 40.66 40.77 2kk4 h LEU 71 CO -0.00 0.12 -0.08 -0.08 0.09 0.00 0.00 178.44 178.49 2kk4 h GLU 72 N 0.35 -0.22 0.00 1.13 4.57 -1.23 -3.39 114.58 115.79 2kk4 h GLU 72 Ca 0.50 0.01 -0.01 0.00 -1.18 0.00 0.00 59.36 58.69 2kk4 h GLU 72 Cb 1.36 0.05 -0.00 0.00 -0.16 0.00 0.00 28.75 30.00 2kk4 h GLU 72 CO -0.19 0.10 -0.02 1.05 -1.18 0.00 0.00 179.01 178.77 2kk4 h GLU 73 N -0.98 0.00 0.00 1.92 4.11 -0.35 -3.29 114.58 115.98 2kk4 h GLU 73 Ca -0.02 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.41 2kk4 h GLU 73 Cb 0.41 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.66 2kk4 h GLU 73 CO 0.04 0.02 0.00 0.36 0.07 0.00 0.00 179.01 179.50 2kk4 n LYS 74 N -3.11 0.11 -2.02 1.06 -0.00 0.37 -3.73 118.16 110.84 2kk4 n LYS 74 Ca 0.03 0.57 -0.27 0.00 -0.00 0.00 0.00 58.31 58.64 2kk4 n LYS 74 Cb 0.46 -1.84 -0.07 0.00 -0.00 0.00 0.00 35.03 33.59 2kk4 n LYS 74 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 2kk4 s SER 75 N -3.81 4.87 0.12 -5.58 0.15 -1.24 -4.96 113.70 103.25 2kk4 s SER 75 Ca -0.01 -1.62 -0.11 0.00 0.70 0.00 0.00 55.95 54.91 2kk4 s SER 75 Cb 0.05 -2.59 -0.06 0.00 -1.71 0.00 0.00 66.02 61.71 2kk4 s SER 75 CO 0.18 -3.26 0.47 -0.54 1.20 0.00 0.00 173.24 171.29 2kk4 s LYS 76 N 6.65 3.83 0.83 5.44 -0.14 -1.24 -5.11 119.74 129.99 2kk4 s LYS 76 Ca 0.70 0.27 -0.12 0.00 -1.36 0.00 0.00 55.97 55.46 2kk4 s LYS 76 Cb -0.01 -2.92 0.09 0.00 -1.68 0.00 0.00 37.83 33.31 2kk4 s LYS 76 CO 0.14 0.50 1.11 -1.25 -0.76 0.00 0.00 175.35 175.09 2kk4 s PRO 77 N -2.09 1.83 0.60 -1.68 0.04 -1.26 -4.96 135.00 127.48 2kk4 s PRO 77 Ca 0.37 0.54 0.37 0.00 0.04 0.00 0.00 61.00 62.32 2kk4 s PRO 77 Cb -0.14 -1.90 1.88 0.00 0.04 0.00 0.00 34.50 34.38 2kk4 s PRO 77 CO 0.19 -1.77 2.19 -0.24 0.04 0.00 0.00 177.00 177.41 2kk4 h VAL 78 N -1.20 0.14 0.00 -0.36 3.04 -2.04 -2.92 116.25 112.91 2kk4 h VAL 78 Ca -0.48 -0.27 0.00 0.00 -1.01 0.00 0.00 66.70 64.94 2kk4 h VAL 78 Cb 1.29 1.23 0.00 0.00 -2.01 0.00 0.00 31.29 31.80 2kk4 h VAL 78 CO 0.60 0.03 0.00 0.35 -1.01 0.00 0.00 177.57 177.54 2kk4 n THR 79 N -3.23 0.93 -1.57 3.17 -2.24 -1.26 -4.75 114.28 105.33 2kk4 n THR 79 Ca -0.02 0.23 -0.42 0.00 -2.27 0.00 0.00 64.05 61.58 2kk4 n THR 79 Cb 0.18 -0.99 -0.04 0.00 -2.10 0.00 0.00 70.33 67.38 2kk4 n THR 79 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 2kk4 n LEU 80 N -1.44 2.80 0.06 3.22 -0.00 -1.11 -4.85 117.00 115.68 2kk4 n LEU 80 Ca 0.04 -0.01 0.02 0.00 -0.00 0.00 0.00 56.01 56.06 2kk4 n LEU 80 Cb 0.15 -1.53 -0.05 0.00 -0.00 0.00 0.00 43.42 41.99 2kk4 n LEU 80 CO 0.12 -0.98 -0.11 1.05 -0.00 0.00 0.00 177.39 177.48 2kk4 h GLU 81 N 16.23 0.00 -0.02 1.96 4.11 -1.93 -3.37 114.58 131.57 2kk4 h GLU 81 Ca -0.34 0.00 -0.14 0.00 0.07 0.00 0.00 59.36 58.96 2kk4 h GLU 81 Cb 1.26 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.49 2kk4 h GLU 81 CO 1.04 0.29 -0.62 1.49 0.07 0.00 0.00 179.01 181.28 2kk4 h GLU 82 N 0.00 0.06 0.00 1.06 4.22 -1.99 -2.92 114.58 115.00 2kk4 h GLU 82 Ca -0.11 -0.04 -0.01 0.00 0.08 0.00 0.00 59.36 59.27 2kk4 h GLU 82 Cb 1.48 0.01 -0.00 0.00 0.50 0.00 0.00 28.75 30.73 2kk4 h GLU 82 CO 0.04 0.66 -0.06 1.25 -2.18 0.00 0.00 179.01 178.73 2kk4 h LEU 83 N 0.04 0.00-10.22 1.64 5.85 -1.99 -3.45 115.31 107.18 2kk4 h LEU 83 Ca -0.01 0.00 -0.51 0.00 0.84 0.00 0.00 57.88 58.20 2kk4 h LEU 83 Cb 1.11 0.00 0.11 0.00 0.37 0.00 0.00 40.66 42.25 2kk4 h LEU 83 CO 0.09 0.06 0.37 -0.54 -0.34 0.00 0.00 178.44 178.07 2kk4 s LYS 84 N -3.71 2.72 -0.68 1.25 1.02 -1.10 -4.95 119.74 114.28 2kk4 s LYS 84 Ca 0.01 1.36 -0.27 0.00 0.02 0.00 0.00 55.97 57.09 2kk4 s LYS 84 Cb 0.10 -1.94 0.01 0.00 -0.52 0.00 0.00 37.83 35.47 2kk4 s LYS 84 CO 0.56 -1.31 1.56 -1.12 -0.92 0.00 0.00 175.35 174.12 2kk4 s SER 85 N -2.69 5.73 -0.09 2.83 0.01 -1.26 -4.86 113.70 113.38 2kk4 s SER 85 Ca 0.66 -0.06 -0.27 0.00 1.31 0.00 0.00 55.95 57.59 2kk4 s SER 85 Cb -0.20 -2.55 -0.24 0.00 0.21 0.00 0.00 66.02 63.24 2kk4 s SER 85 CO 0.44 -2.09 0.94 0.22 0.41 0.00 0.00 173.24 173.15 2kk4 h TYR 86 N 12.41 0.09 0.00 2.43 3.20 -1.92 -3.50 116.97 129.67 2kk4 h TYR 86 Ca -0.27 -0.05 0.00 0.00 3.14 0.00 0.00 58.73 61.55 2kk4 h TYR 86 Cb 1.10 -0.01 0.00 0.00 1.54 0.00 0.00 36.73 39.37 2kk4 h TYR 86 CO 1.09 0.89 0.00 0.41 -1.64 0.00 0.00 178.16 178.91 2kk4 n GLY 87 N 1.18 2.04 3.73 1.82 0.00 -1.26 -5.11 105.19 107.59 2kk4 n GLY 87 Ca -0.10 -0.36 -0.42 0.00 0.00 0.00 0.00 46.02 45.15 2kk4 n GLY 87 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 2kk4 s PHE 88 N 0.00 3.27 0.00 1.61 5.36 -1.26 -4.72 117.98 122.23 2kk4 s PHE 88 Ca 0.00 1.16 0.00 0.00 -0.96 0.00 0.00 56.93 57.13 2kk4 s PHE 88 Cb 0.00 -3.61 0.00 0.00 -0.34 0.00 0.00 43.02 39.07 2kk4 s PHE 88 CO 0.00 -1.97 0.00 0.41 -1.46 0.00 0.00 175.22 172.20 2kk4 n GLY 89 N 2.70 -2.09 3.56 13.12 0.00 -1.26 -5.08 105.19 116.13 2kk4 n GLY 89 Ca 0.08 0.78 -0.36 0.00 0.00 0.00 0.00 46.02 46.51 2kk4 n GLY 89 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2kk4 s GLU 90 N 0.00 3.02 -0.78 1.61 2.02 -1.26 -4.87 118.70 118.43 2kk4 s GLU 90 Ca 0.00 -0.36 -0.02 0.00 0.02 0.00 0.00 54.97 54.61 2kk4 s GLU 90 Cb 0.00 -4.84 0.29 0.00 0.10 0.00 0.00 34.13 29.68 2kk4 s GLU 90 CO 0.00 -2.64 2.17 0.39 0.02 0.00 0.00 175.26 175.20 2kk4 n GLU 91 N 9.04 2.76 -1.22 1.61 -0.58 -1.26 -4.73 120.64 126.26 2kk4 n GLU 91 Ca 0.27 -3.32 -0.07 0.00 -0.42 0.00 0.00 57.16 53.61 2kk4 n GLU 91 Cb 0.50 -2.25 -0.03 0.00 -0.57 0.00 0.00 31.44 29.08 2kk4 n GLU 91 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 2kk4 n GLY 92 N -0.24 0.93 0.14 0.62 0.00 -1.26 -4.92 105.19 100.46 2kk4 n GLY 92 Ca 0.53 -0.42 -0.23 0.00 0.00 0.00 0.00 46.02 45.89 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 0.13 0.42 -3.70 1.61 4.11 -1.93 -3.40 114.58 111.83 2kk4 h GLU 93 Ca -0.15 -0.72 -0.79 0.00 0.07 0.00 0.00 59.36 57.77 2kk4 h GLU 93 Cb 0.61 0.27 -0.27 0.00 0.50 0.00 0.00 28.75 29.86 2kk4 h GLU 93 CO 0.22 1.34 0.23 0.20 0.07 0.00 0.00 179.01 181.08 2kk4 s GLY 94 N -4.81 2.92 0.00 1.06 0.00 -1.26 -5.21 107.32 100.01 2kk4 s GLY 94 Ca -0.14 -3.56 0.00 0.00 0.00 0.00 0.00 44.72 41.02 2kk4 s GLY 94 CO 0.88 1.28 0.32 -1.26 0.00 0.00 0.00 173.10 174.32