#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kk4 n GLY 2 N 0.00 2.12 3.57 2.61 0.00 -1.26 -5.02 105.19 107.21 2kk4 n GLY 2 Ca 0.00 -0.16 -0.41 0.00 0.00 0.00 0.00 46.02 45.45 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 1.65 2.60 -1.00 1.61 3.76 -1.26 -4.94 115.29 117.71 2kk4 s HIS 3 Ca 0.00 -1.09 -0.23 0.00 -0.15 0.00 0.00 55.06 53.59 2kk4 s HIS 3 Cb 0.00 -4.71 0.03 0.00 1.11 0.00 0.00 32.58 29.01 2kk4 s HIS 3 CO 0.00 -1.88 1.57 1.41 -0.85 0.00 0.00 174.74 174.99 2kk4 s MET 4 N 4.75 3.36 0.00 1.40 0.00 -1.26 -4.79 119.30 122.77 2kk4 s MET 4 Ca 0.49 -0.96 0.27 0.00 0.00 0.00 0.00 55.69 55.50 2kk4 s MET 4 Cb 0.01 -5.30 1.24 0.00 0.00 0.00 0.00 34.83 30.79 2kk4 s MET 4 CO -0.03 -2.48 1.89 -3.47 0.00 0.00 0.00 175.02 170.93 2kk4 n ASP 5 N 10.04 0.00 -3.00 1.11 2.03 -1.26 -4.10 116.55 121.37 2kk4 n ASP 5 Ca 0.35 0.25 -0.34 0.00 0.52 0.00 0.00 54.79 55.58 2kk4 n ASP 5 Cb 0.50 -0.41 -0.03 0.00 -0.72 0.00 0.00 41.12 40.46 2kk4 n ASP 5 CO 0.00 0.00 0.00 0.18 -1.92 0.00 0.00 177.20 175.46 2kk4 n LEU 6 N -1.41 7.26 -4.73 -2.67 4.32 -1.26 -4.98 117.00 113.52 2kk4 n LEU 6 Ca 0.09 -4.50 -0.41 0.00 -0.02 0.00 0.00 56.01 51.16 2kk4 n LEU 6 Cb 0.27 -1.29 -0.03 0.00 -1.62 0.00 0.00 43.42 40.75 2kk4 n LEU 6 CO 0.23 1.90 1.00 0.27 -1.22 0.00 0.00 177.39 179.57 2kk4 s ILE 7 N -1.79 3.24 -0.26 -0.08 -4.36 -1.26 -4.94 121.20 111.75 2kk4 s ILE 7 Ca 0.56 1.00 0.09 0.00 -0.26 0.00 0.00 60.65 62.04 2kk4 s ILE 7 Cb 0.28 -3.64 0.47 0.00 1.25 0.00 0.00 42.46 40.83 2kk4 s ILE 7 CO -0.16 0.14 1.36 0.00 0.24 0.00 0.00 174.94 176.51 2kk4 s MET 9 N -3.27 3.89 -0.44 0.00 -1.94 -1.26 -4.35 119.30 111.93 2kk4 s MET 9 Ca 0.42 2.17 -0.28 0.00 -1.71 0.00 0.00 55.69 56.29 2kk4 s MET 9 Cb 0.39 -2.71 -0.00 0.00 2.01 0.00 0.00 34.83 34.52 2kk4 s MET 9 CO -0.03 -0.56 1.59 0.71 -0.01 0.00 0.00 175.02 176.72 2kk4 s TYR 10 N -1.27 2.09 -0.32 -0.03 2.02 -0.92 -1.92 117.35 117.00 2kk4 s TYR 10 Ca 0.58 0.63 -0.28 0.00 -0.37 0.00 0.00 57.07 57.64 2kk4 s TYR 10 Cb -0.38 -4.24 0.01 0.00 -0.40 0.00 0.00 41.96 36.95 2kk4 s TYR 10 CO 0.49 -2.33 1.01 0.08 -1.57 0.00 0.00 175.55 173.23 2kk4 s VAL 11 N 6.50 4.56 -0.15 0.71 1.01 -0.18 -1.51 120.40 131.35 2kk4 s VAL 11 Ca 0.66 1.58 -0.02 0.00 0.00 0.00 0.00 61.98 64.20 2kk4 s VAL 11 Cb -0.16 -4.36 -0.02 0.00 0.00 0.00 0.00 36.38 31.84 2kk4 s VAL 11 CO 0.30 -0.45 -0.07 -0.36 0.00 0.00 0.00 175.10 174.51 2kk4 s PHE 12 N 3.52 2.94 -0.91 5.22 0.40 -0.18 -1.29 117.98 127.69 2kk4 s PHE 12 Ca 0.42 -0.46 -0.21 0.00 -0.60 0.00 0.00 56.93 56.08 2kk4 s PHE 12 Cb -0.12 -1.92 0.09 0.00 0.51 0.00 0.00 43.02 41.57 2kk4 s PHE 12 CO 0.15 -0.12 1.23 0.21 0.70 0.00 0.00 175.22 177.39 2kk4 s LYS 13 N 0.40 3.49 3.16 0.44 2.20 -0.11 -1.25 119.74 128.07 2kk4 s LYS 13 Ca -0.06 -1.28 0.00 0.00 -0.36 0.00 0.00 55.97 54.27 2kk4 s LYS 13 Cb -0.15 -4.91 0.00 0.00 -1.51 0.00 0.00 37.83 31.26 2kk4 s LYS 13 CO 0.04 -1.96 0.00 0.41 -0.36 0.00 0.00 175.35 173.47 2kk4 n GLY 14 N 5.95 1.07 0.08 5.54 0.00 -0.95 -2.38 105.19 114.50 2kk4 n GLY 14 Ca 0.21 0.36 -0.09 0.00 0.00 0.00 0.00 46.02 46.50 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 1.27 -2.97 1.61 -0.58 -1.26 -4.96 120.64 113.75 2kk4 n GLU 15 Ca 0.00 0.01 -0.37 0.00 -0.42 0.00 0.00 57.16 56.39 2kk4 n GLU 15 Cb 0.00 -1.40 -0.06 0.00 -0.57 0.00 0.00 31.44 29.41 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 -2.38 4.40 -0.35 3.49 -1.05 -1.00 -5.01 118.70 116.79 2kk4 s GLU 16 Ca -0.11 1.06 -0.29 0.00 -0.15 0.00 0.00 54.97 55.48 2kk4 s GLU 16 Cb 0.05 -2.87 -0.00 0.00 -0.44 0.00 0.00 34.13 30.87 2kk4 s GLU 16 CO 0.61 0.36 1.54 0.45 0.95 0.00 0.00 175.26 179.17 2kk4 s SER 17 N -1.61 6.25 -0.14 0.83 0.15 -1.26 -0.94 113.70 116.98 2kk4 s SER 17 Ca 0.45 1.10 -0.11 0.00 0.70 0.00 0.00 55.95 58.09 2kk4 s SER 17 Cb -0.18 -2.53 -0.08 0.00 -1.71 0.00 0.00 66.02 61.52 2kk4 s SER 17 CO 0.22 -1.46 0.09 0.15 1.20 0.00 0.00 173.24 173.45 2kk4 h PHE 18 N 11.18 0.00 0.00 3.44 3.57 -1.63 -3.47 116.94 130.04 2kk4 h PHE 18 Ca -0.30 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.20 2kk4 h PHE 18 Cb 1.13 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.87 2kk4 h PHE 18 CO 0.95 0.37 0.00 0.41 -2.23 0.00 0.00 178.31 177.81 2kk4 n GLY 19 N 1.65 -0.85 3.12 2.40 0.00 -0.41 -4.67 105.19 106.43 2kk4 n GLY 19 Ca -0.09 0.14 -0.13 0.00 0.00 0.00 0.00 46.02 45.95 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 -0.11 0.28 0.29 1.61 -1.05 -0.70 -1.01 118.70 118.01 2kk4 s GLU 20 Ca 0.00 0.36 -0.29 0.00 -0.15 0.00 0.00 54.97 54.89 2kk4 s GLU 20 Cb 0.00 0.12 -0.10 0.00 -0.44 0.00 0.00 34.13 33.71 2kk4 s GLU 20 CO 0.00 -0.05 1.29 0.45 0.95 0.00 0.00 175.26 177.91 2kk4 s SER 21 N 0.23 6.85 0.00 0.83 0.15 -0.81 -0.70 113.70 120.25 2kk4 s SER 21 Ca -0.01 2.58 0.00 0.00 0.70 0.00 0.00 55.95 59.22 2kk4 s SER 21 Cb -0.02 -2.64 0.00 0.00 -1.71 0.00 0.00 66.02 61.65 2kk4 s SER 21 CO -0.00 -0.50 0.00 0.00 1.20 0.00 0.00 173.24 173.94 2kk4 n ILE 22 N 1.33 0.00 -3.72 6.45 0.00 -0.87 -4.06 119.36 118.48 2kk4 n ILE 22 Ca 0.02 0.00 -0.10 0.00 0.00 0.00 0.00 62.75 62.67 2kk4 n ILE 22 Cb 0.42 -0.33 -0.04 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 -3.27 -0.28 -0.05 9.51 2.15 -1.07 -4.89 116.67 118.77 2kk4 s ASP 23 Ca 0.00 -0.45 0.06 0.00 0.43 0.00 0.00 52.55 52.59 2kk4 s ASP 23 Cb 0.00 0.59 -0.01 0.00 -0.30 0.00 0.00 42.92 43.19 2kk4 s ASP 23 CO 0.00 -1.06 -0.24 0.54 -0.17 0.00 0.00 175.17 174.24 2kk4 s VAL 24 N -3.87 1.93 -0.28 1.11 0.11 -1.26 -0.63 120.40 117.52 2kk4 s VAL 24 Ca 0.09 -1.01 -0.03 0.00 -2.93 0.00 0.00 61.98 58.10 2kk4 s VAL 24 Cb -0.01 -1.63 0.09 0.00 -1.53 0.00 0.00 36.38 33.30 2kk4 s VAL 24 CO -0.03 0.54 0.11 -0.47 -3.33 0.00 0.00 175.10 171.92 2kk4 s TYR 25 N -0.23 0.82 0.00 1.54 5.04 -0.51 -4.89 117.35 119.12 2kk4 s TYR 25 Ca -0.00 -1.13 0.00 0.00 -2.44 0.00 0.00 57.07 53.49 2kk4 s TYR 25 Cb -0.12 -1.17 0.00 0.00 0.35 0.00 0.00 41.96 41.02 2kk4 s TYR 25 CO 0.02 -0.81 0.00 0.41 -1.34 0.00 0.00 175.55 173.83 2kk4 n GLY 26 N 5.10 2.21 1.86 8.97 0.00 -1.26 -0.71 105.19 121.36 2kk4 n GLY 26 Ca -0.05 0.27 0.02 0.00 0.00 0.00 0.00 46.02 46.26 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 10.95 5.18 -4.20 1.61 9.92 -1.26 -4.95 116.55 133.80 2kk4 n ASP 27 Ca 0.00 -2.97 -0.12 0.00 -0.53 0.00 0.00 54.79 51.17 2kk4 n ASP 27 Cb 0.00 -0.70 -0.10 0.00 -0.64 0.00 0.00 41.12 39.68 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 -2.72 1.03 -0.22 1.24 2.02 0.11 -1.74 117.35 117.08 2kk4 s TYR 28 Ca 0.51 -0.98 0.01 0.00 -0.37 0.00 0.00 57.07 56.25 2kk4 s TYR 28 Cb 0.40 -0.59 0.05 0.00 -0.40 0.00 0.00 41.96 41.42 2kk4 s TYR 28 CO 0.14 -0.20 -0.10 -1.17 -1.57 0.00 0.00 175.55 172.66 2kk4 s LEU 29 N -3.10 2.54 -0.44 -1.29 2.96 0.16 -1.42 118.68 118.08 2kk4 s LEU 29 Ca 0.18 -1.03 -0.28 0.00 -0.22 0.00 0.00 54.13 52.78 2kk4 s LEU 29 Cb 0.06 -1.29 -0.01 0.00 0.50 0.00 0.00 46.19 45.45 2kk4 s LEU 29 CO -0.00 -0.17 1.71 -0.63 -1.32 0.00 0.00 176.35 175.94 2kk4 s ILE 30 N 1.34 3.55 -0.26 6.68 -1.09 0.20 -1.65 121.20 129.97 2kk4 s ILE 30 Ca -0.03 0.50 -0.06 0.00 -2.23 0.00 0.00 60.65 58.83 2kk4 s ILE 30 Cb -0.17 -3.89 -0.01 0.00 -1.58 0.00 0.00 42.46 36.81 2kk4 s ILE 30 CO -0.07 -0.67 0.05 -0.69 -1.23 0.00 0.00 174.94 172.33 2kk4 s VAL 31 N 7.14 3.96 -0.28 2.92 1.01 -0.65 -2.06 120.40 132.44 2kk4 s VAL 31 Ca 0.71 -0.47 -0.29 0.00 0.00 0.00 0.00 61.98 61.93 2kk4 s VAL 31 Cb -0.17 -2.93 0.00 0.00 0.00 0.00 0.00 36.38 33.28 2kk4 s VAL 31 CO 0.29 0.24 1.27 -0.75 0.00 0.00 0.00 175.10 176.16 2kk4 s LYS 32 N 1.54 3.98 -0.15 2.72 2.36 0.13 -1.23 119.74 129.08 2kk4 s LYS 32 Ca 0.05 1.28 0.01 0.00 -2.55 0.00 0.00 55.97 54.76 2kk4 s LYS 32 Cb -0.16 -3.85 0.02 0.00 -1.05 0.00 0.00 37.83 32.79 2kk4 s LYS 32 CO 0.02 -1.04 -0.16 0.14 1.55 0.00 0.00 175.35 175.86 2kk4 s VAL 33 N 4.18 1.69 0.00 4.02 -7.23 -0.23 -1.72 120.40 121.11 2kk4 s VAL 33 Ca 0.55 -0.72 0.00 0.00 -1.81 0.00 0.00 61.98 60.00 2kk4 s VAL 33 Cb -0.17 -1.56 0.00 0.00 0.56 0.00 0.00 36.38 35.21 2kk4 s VAL 33 CO 0.21 0.48 0.00 0.61 -0.31 0.00 0.00 175.10 176.09 2kk4 n GLY 34 N 4.60 0.62 0.00 2.32 0.00 -1.26 -1.41 105.19 110.06 2kk4 n GLY 34 Ca -0.18 0.60 0.00 0.00 0.00 0.00 0.00 46.02 46.43 2kk4 n GLY 34 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 2kk4 n THR 35 N 0.00 0.00 -3.92 2.61 -1.04 -1.26 -5.11 114.28 105.56 2kk4 n THR 35 Ca 0.00 0.00 -0.22 0.00 -2.04 0.00 0.00 64.05 61.79 2kk4 n THR 35 Cb 0.00 -0.29 -0.04 0.00 -1.82 0.00 0.00 70.33 68.18 2kk4 n THR 35 CO 0.00 0.00 0.00 -1.61 -0.64 0.00 0.00 175.07 172.82 2kk4 s GLU 36 N -1.68 2.72 -0.34 -2.82 0.41 -0.50 -5.11 118.70 111.39 2kk4 s GLU 36 Ca 0.00 -1.27 -0.05 0.00 -0.41 0.00 0.00 54.97 53.24 2kk4 s GLU 36 Cb 0.00 -2.46 0.05 0.00 -1.78 0.00 0.00 34.13 29.94 2kk4 s GLU 36 CO 0.00 0.17 0.09 -0.06 -0.49 0.00 0.00 175.26 174.97 2kk4 s PHE 37 N -2.28 3.28 -0.34 1.61 0.40 -1.26 -1.07 117.98 118.31 2kk4 s PHE 37 Ca 0.38 -1.61 -0.09 0.00 -0.60 0.00 0.00 56.93 55.01 2kk4 s PHE 37 Cb -0.06 -2.33 0.02 0.00 0.51 0.00 0.00 43.02 41.16 2kk4 s PHE 37 CO 0.26 -0.77 0.16 -0.51 0.70 0.00 0.00 175.22 175.06 2kk4 s LEU 38 N 1.35 4.41 -0.86 -0.37 2.01 -0.36 -4.63 118.68 120.23 2kk4 s LEU 38 Ca -0.02 -0.88 -0.23 0.00 0.01 0.00 0.00 54.13 53.01 2kk4 s LEU 38 Cb -0.20 -1.98 0.06 0.00 0.01 0.00 0.00 46.19 44.08 2kk4 s LEU 38 CO 0.01 -0.31 1.26 0.00 1.01 0.00 0.00 176.35 178.33 2kk4 s ALA 39 N 1.54 2.90 0.01 4.21 0.00 -1.06 -1.63 121.76 127.73 2kk4 s ALA 39 Ca 0.02 -2.00 -0.28 0.00 0.00 0.00 0.00 51.96 49.70 2kk4 s ALA 39 Cb -0.18 -4.25 -0.04 0.00 0.00 0.00 0.00 23.12 18.64 2kk4 s ALA 39 CO 0.05 -3.27 0.91 0.14 0.00 0.00 0.00 175.76 173.60 2kk4 s VAL 40 N 4.69 4.82 0.73 0.00 -7.23 -0.66 -4.62 120.40 118.13 2kk4 s VAL 40 Ca 0.36 1.93 -0.15 0.00 -1.81 0.00 0.00 61.98 62.31 2kk4 s VAL 40 Cb -0.06 -4.26 0.04 0.00 0.56 0.00 0.00 36.38 32.66 2kk4 s VAL 40 CO 0.01 0.22 1.24 -2.16 -0.31 0.00 0.00 175.10 174.11 2kk4 s PRO 41 N 0.69 2.06 0.51 4.82 0.04 -1.26 -0.66 135.00 141.19 2kk4 s PRO 41 Ca 0.48 1.88 0.22 0.00 0.04 0.00 0.00 61.00 63.61 2kk4 s PRO 41 Cb -0.21 -1.81 1.34 0.00 0.04 0.00 0.00 34.50 33.86 2kk4 s PRO 41 CO 0.26 -1.92 2.08 0.87 0.04 0.00 0.00 177.00 178.33 2kk4 h LYS 42 N -0.25 0.00 0.00 4.56 1.79 -1.67 -1.13 116.57 119.86 2kk4 h LYS 42 Ca -0.48 0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 57.97 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 0.49 0.12 -0.07 1.57 -1.08 0.00 0.00 179.45 180.48 2kk4 h LYS 43 N 0.00 0.00 -0.25 3.15 2.10 -1.91 -2.65 116.57 117.01 2kk4 h LYS 43 Ca -0.00 0.00 -0.12 0.00 -2.00 0.00 0.00 60.65 58.53 2kk4 h LYS 43 Cb 0.25 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.58 2kk4 h LYS 43 CO 0.02 0.07 -0.29 1.03 -2.00 0.00 0.00 179.45 178.27 2kk4 h SER 44 N 0.00 0.69 -2.19 7.07 0.87 -1.37 -3.44 113.55 115.19 2kk4 h SER 44 Ca -0.00 -0.49 -0.57 0.00 -1.23 0.00 0.00 61.79 59.50 2kk4 h SER 44 Cb 0.44 -0.20 0.00 0.00 -0.44 0.00 0.00 62.40 62.21 2kk4 h SER 44 CO 0.01 1.04 1.38 -0.63 -0.53 0.00 0.00 176.83 178.10 2kk4 s ILE 45 N -4.28 3.07 -0.10 2.23 1.09 -1.00 -0.26 121.20 121.95 2kk4 s ILE 45 Ca -0.13 0.07 -0.05 0.00 -1.10 0.00 0.00 60.65 59.45 2kk4 s ILE 45 Cb 0.08 -3.07 -0.04 0.00 -1.06 0.00 0.00 42.46 38.36 2kk4 s ILE 45 CO 0.82 -0.03 0.17 0.11 -0.10 0.00 0.00 174.94 175.90 2kk4 h LYS 46 N 13.22 -0.05 -3.08 2.79 1.79 -1.18 -3.48 116.57 126.58 2kk4 h LYS 46 Ca -0.43 0.00 -0.06 0.00 -2.18 0.00 0.00 60.65 57.98 2kk4 h LYS 46 Cb 1.23 0.01 -0.15 0.00 -1.58 0.00 0.00 32.23 31.74 2kk4 h LYS 46 CO 0.96 0.10 -0.04 -1.12 -1.08 0.00 0.00 179.45 178.26 2kk4 s SER 47 N -5.58 -0.32 -0.40 0.86 0.01 -1.19 -5.07 113.70 102.01 2kk4 s SER 47 Ca -0.03 -0.06 -0.19 0.00 1.31 0.00 0.00 55.95 56.97 2kk4 s SER 47 Cb -0.00 0.47 0.01 0.00 0.21 0.00 0.00 66.02 66.71 2kk4 s SER 47 CO 0.11 -0.75 0.56 -0.69 0.41 0.00 0.00 173.24 172.88 2kk4 s VAL 48 N -2.97 4.94 0.63 3.43 1.01 -1.26 -2.15 120.40 124.03 2kk4 s VAL 48 Ca -0.02 0.11 -0.05 0.00 0.00 0.00 0.00 61.98 62.01 2kk4 s VAL 48 Cb 0.00 -4.09 0.03 0.00 0.00 0.00 0.00 36.38 32.32 2kk4 s VAL 48 CO -0.06 -0.43 0.93 -1.61 0.00 0.00 0.00 175.10 173.93 2kk4 s GLU 49 N 2.54 2.61 -0.78 2.72 0.41 0.06 -4.98 118.70 121.27 2kk4 s GLU 49 Ca 0.19 -0.17 -0.25 0.00 -0.41 0.00 0.00 54.97 54.33 2kk4 s GLU 49 Cb -0.15 -2.25 -0.04 0.00 -1.78 0.00 0.00 34.13 29.90 2kk4 s GLU 49 CO 0.16 -0.90 1.95 -0.51 -0.49 0.00 0.00 175.26 175.46 2kk4 s ASP 50 N -4.40 5.12 0.00 -0.19 1.11 -1.26 -2.48 116.67 114.57 2kk4 s ASP 50 Ca 0.56 -0.24 0.00 0.00 0.18 0.00 0.00 52.55 53.06 2kk4 s ASP 50 Cb -0.11 -2.55 0.00 0.00 1.07 0.00 0.00 42.92 41.34 2kk4 s ASP 50 CO 0.44 -2.66 0.00 0.61 1.18 0.00 0.00 175.17 174.74 2kk4 n GLY 51 N 6.42 0.54 3.29 0.21 0.00 -1.26 -5.06 105.19 109.32 2kk4 n GLY 51 Ca 0.33 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 46.19 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 -0.83 1.17 -0.29 1.61 0.52 -1.03 -2.16 118.95 117.93 2kk4 s ARG 52 Ca 0.00 -1.47 0.02 0.00 -0.52 0.00 0.00 55.73 53.76 2kk4 s ARG 52 Cb 0.00 -0.89 0.08 0.00 0.52 0.00 0.00 34.95 34.66 2kk4 s ARG 52 CO 0.00 0.14 0.01 0.42 0.02 0.00 0.00 175.30 175.89 2kk4 s ILE 53 N -2.95 1.75 -0.26 1.52 -1.09 -0.57 -0.76 121.20 118.84 2kk4 s ILE 53 Ca 0.18 -1.71 -0.29 0.00 -2.23 0.00 0.00 60.65 56.59 2kk4 s ILE 53 Cb -0.00 -2.15 0.01 0.00 -1.58 0.00 0.00 42.46 38.74 2kk4 s ILE 53 CO 0.04 -0.39 1.05 -0.69 -1.23 0.00 0.00 174.94 173.72 2kk4 s VAL 54 N 1.22 4.62 0.48 2.92 1.01 -0.92 -1.01 120.40 128.73 2kk4 s VAL 54 Ca 0.03 1.93 0.07 0.00 0.00 0.00 0.00 61.98 64.00 2kk4 s VAL 54 Cb -0.19 -4.35 0.01 0.00 0.00 0.00 0.00 36.38 31.85 2kk4 s VAL 54 CO -0.10 -0.28 0.38 0.27 0.00 0.00 0.00 175.10 175.36 2kk4 s ILE 55 N 3.36 2.15 0.00 2.22 -4.36 -0.38 -0.68 121.20 123.51 2kk4 s ILE 55 Ca 0.45 -1.44 0.00 0.00 -0.26 0.00 0.00 60.65 59.40 2kk4 s ILE 55 Cb -0.14 -2.59 0.00 0.00 1.25 0.00 0.00 42.46 40.98 2kk4 s ILE 55 CO 0.09 0.00 0.00 0.61 0.24 0.00 0.00 174.94 175.88 2kk4 n GLY 56 N -1.63 0.45 3.54 6.27 0.00 0.64 -2.24 105.19 112.21 2kk4 n GLY 56 Ca 0.01 -0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.69 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 0.00 3.71 0.19 1.61 -1.05 -1.26 -4.92 118.70 116.98 2kk4 s GLU 57 Ca 0.00 -0.47 -0.12 0.00 -0.15 0.00 0.00 54.97 54.23 2kk4 s GLU 57 Cb 0.00 -2.98 0.04 0.00 -0.44 0.00 0.00 34.13 30.76 2kk4 s GLU 57 CO 0.00 0.27 0.59 1.97 0.95 0.00 0.00 175.26 179.04 2kk4 n PHE 58 N 3.46 -1.50 -4.10 4.83 -1.74 -1.26 -4.19 117.46 112.96 2kk4 n PHE 58 Ca -0.17 -1.02 -0.27 0.00 -0.56 0.00 0.00 57.45 55.43 2kk4 n PHE 58 Cb 0.52 0.51 -0.17 0.00 1.52 0.00 0.00 39.48 41.86 2kk4 n PHE 58 CO 0.00 0.00 0.00 0.34 -0.56 0.00 0.00 176.76 176.54 2kk4 s ASP 59 N -2.46 2.12 0.25 5.98 -1.08 -1.26 -5.05 116.67 115.18 2kk4 s ASP 59 Ca 0.12 -0.32 0.05 0.00 -0.52 0.00 0.00 52.55 51.89 2kk4 s ASP 59 Cb -0.03 -0.87 0.31 0.00 -1.46 0.00 0.00 42.92 40.88 2kk4 s ASP 59 CO 0.06 -0.07 1.60 1.05 0.52 0.00 0.00 175.17 178.33 2kk4 h GLU 60 N 7.84 0.24 -0.12 4.34 4.11 -1.98 0.19 114.58 129.20 2kk4 h GLU 60 Ca -0.31 -0.15 -0.16 0.00 0.07 0.00 0.00 59.36 58.81 2kk4 h GLU 60 Cb 1.15 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 30.40 2kk4 h GLU 60 CO 0.44 0.72 -0.60 0.93 0.07 0.00 0.00 179.01 180.57 2kk4 h GLU 61 N 0.19 0.40 -0.19 1.06 5.08 -1.99 0.20 114.58 119.32 2kk4 h GLU 61 Ca 0.00 -0.27 -0.20 0.00 -1.00 0.00 0.00 59.36 57.89 2kk4 h GLU 61 Cb 1.01 0.04 0.00 0.00 0.50 0.00 0.00 28.75 30.31 2kk4 h GLU 61 CO 0.08 0.88 -0.67 0.93 -1.00 0.00 0.00 179.01 179.24 2kk4 h GLU 62 N 0.30 0.73 0.00 2.33 5.08 -1.97 -2.95 114.58 118.10 2kk4 h GLU 62 Ca -0.01 -0.53 -0.09 0.00 -1.00 0.00 0.00 59.36 57.73 2kk4 h GLU 62 Cb 1.13 0.09 -0.01 0.00 0.50 0.00 0.00 28.75 30.46 2kk4 h GLU 62 CO 0.10 1.15 -0.43 0.00 -1.00 0.00 0.00 179.01 178.84 2kk4 h ALA 63 N 0.71 1.14 0.11 3.43 0.00 -0.70 -2.25 119.26 121.71 2kk4 h ALA 63 Ca -0.02 -0.39 -0.27 0.00 0.00 0.00 0.00 54.91 54.23 2kk4 h ALA 63 Cb 1.27 -0.07 0.01 0.00 0.00 0.00 0.00 17.79 19.00 2kk4 h ALA 63 CO 0.14 0.53 -1.19 0.07 0.00 0.00 0.00 179.25 178.80 2kk4 h ARG 64 N 0.00 0.38 -0.07 0.00 0.11 -1.01 -0.59 114.38 113.20 2kk4 h ARG 64 Ca -0.00 -0.55 -0.20 0.00 0.10 0.00 0.00 59.98 59.33 2kk4 h ARG 64 Cb 0.83 0.19 0.01 0.00 1.11 0.00 0.00 29.97 32.11 2kk4 h ARG 64 CO 0.06 1.23 -0.73 1.05 0.10 0.00 0.00 179.97 181.68 2kk4 h GLU 65 N 0.15 0.61 0.00 0.08 4.11 -1.40 0.87 114.58 119.00 2kk4 h GLU 65 Ca -0.14 -0.57 -0.03 0.00 0.07 0.00 0.00 59.36 58.69 2kk4 h GLU 65 Cb 1.88 0.14 -0.00 0.00 0.50 0.00 0.00 28.75 31.27 2kk4 h GLU 65 CO 0.20 1.19 -0.27 1.37 0.07 0.00 0.00 179.01 181.57 2kk4 h LEU 66 N 0.24 0.00 -0.42 3.06 8.10 -1.56 -2.73 115.31 122.00 2kk4 h LEU 66 Ca -0.07 0.00 -0.12 0.00 0.11 0.00 0.00 57.88 57.80 2kk4 h LEU 66 Cb 1.39 0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 41.60 2kk4 h LEU 66 CO 0.15 0.13 -0.19 1.23 -4.11 0.00 0.00 178.44 175.65 2kk4 h GLY 67 N 3.88 0.94 2.00 0.17 0.00 -1.08 -2.93 103.07 106.05 2kk4 h GLY 67 Ca -0.01 -0.84 -0.01 0.00 0.00 0.00 0.00 47.33 46.47 2kk4 h GLY 67 CO 0.02 0.76 -0.07 0.07 0.00 0.00 0.00 176.54 177.32 2kk4 h ARG 68 N 0.69 0.00 -0.39 4.80 0.11 -0.78 -0.97 114.38 117.85 2kk4 h ARG 68 Ca 0.10 0.00 0.03 0.00 0.10 0.00 0.00 59.98 60.21 2kk4 h ARG 68 Cb 0.75 0.00 -0.03 0.00 1.11 0.00 0.00 29.97 31.79 2kk4 h ARG 68 CO 0.06 0.07 0.19 -0.22 0.10 0.00 0.00 179.97 180.17 2kk4 h LYS 69 N 0.00 0.38 -0.63 0.08 3.64 -1.39 -2.21 116.57 116.43 2kk4 h LYS 69 Ca -0.00 -0.02 -0.02 0.00 -1.27 0.00 0.00 60.65 59.33 2kk4 h LYS 69 Cb 0.73 -0.08 -0.03 0.00 -0.41 0.00 0.00 32.23 32.44 2kk4 h LYS 69 CO 0.01 0.25 0.31 2.35 -2.27 0.00 0.00 179.45 180.10 2kk4 h TRP 70 N 0.39 0.91 -0.62 1.91 7.01 -1.15 -2.19 115.95 122.21 2kk4 h TRP 70 Ca 0.16 -0.04 0.15 0.00 2.11 0.00 0.00 58.89 61.27 2kk4 h TRP 70 Cb 0.08 -0.28 -0.03 0.00 -2.10 0.00 0.00 29.16 26.82 2kk4 h TRP 70 CO -0.10 0.69 0.43 -0.07 -2.79 0.00 0.00 178.44 176.60 2kk4 h LEU 71 N 0.87 0.16 0.00 0.65 4.07 -0.92 0.55 115.31 120.69 2kk4 h LEU 71 Ca 0.22 0.01 -0.00 0.00 0.08 0.00 0.00 57.88 58.18 2kk4 h LEU 71 Cb 0.11 -0.02 -0.00 0.00 1.08 0.00 0.00 40.66 41.83 2kk4 h LEU 71 CO -0.03 0.08 -0.03 -0.08 -1.08 0.00 0.00 178.44 177.31 2kk4 h GLU 72 N 0.17 0.00 0.00 1.13 4.22 -1.17 -3.39 114.58 115.54 2kk4 h GLU 72 Ca 0.30 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.74 2kk4 h GLU 72 Cb 0.95 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.20 2kk4 h GLU 72 CO -0.05 0.59 0.00 1.05 -2.18 0.00 0.00 179.01 178.42 2kk4 h GLU 73 N -1.00 0.00 0.00 1.92 4.11 -1.07 -3.22 114.58 115.32 2kk4 h GLU 73 Ca -0.01 0.00 -0.01 0.00 0.07 0.00 0.00 59.36 59.42 2kk4 h GLU 73 Cb 0.60 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.85 2kk4 h GLU 73 CO -0.00 0.00 -0.03 1.57 0.07 0.00 0.00 179.01 180.62 2kk4 h LYS 74 N 0.00 0.00 -0.02 1.06 5.09 -1.09 -1.96 116.57 119.65 2kk4 h LYS 74 Ca 0.00 0.00 0.01 0.00 0.09 0.00 0.00 60.65 60.75 2kk4 h LYS 74 Cb 0.68 0.00 -0.00 0.00 0.10 0.00 0.00 32.23 33.01 2kk4 h LYS 74 CO 0.00 0.03 0.02 0.77 -2.09 0.00 0.00 179.45 178.18 2kk4 h SER 75 N 0.00 0.00 -3.46 7.07 0.02 -1.81 -3.39 113.55 111.98 2kk4 h SER 75 Ca -0.00 0.00 -0.61 0.00 -0.84 0.00 0.00 61.79 60.34 2kk4 h SER 75 Cb 0.08 0.00 -0.11 0.00 0.14 0.00 0.00 62.40 62.51 2kk4 h SER 75 CO 0.00 0.00 0.18 -0.54 -1.14 0.00 0.00 176.83 175.33 2kk4 s LYS 76 N -4.74 4.12 0.40 3.45 1.02 -0.74 -5.07 119.74 118.18 2kk4 s LYS 76 Ca -0.05 0.58 -0.26 0.00 0.02 0.00 0.00 55.97 56.26 2kk4 s LYS 76 Cb 0.16 -3.65 -0.08 0.00 -0.52 0.00 0.00 37.83 33.73 2kk4 s LYS 76 CO 0.58 -0.41 1.22 -1.25 -0.92 0.00 0.00 175.35 174.56 2kk4 s PRO 77 N 2.51 4.03 -0.57 -1.68 0.04 -1.26 -4.94 135.00 133.12 2kk4 s PRO 77 Ca 0.27 1.95 -0.27 0.00 0.04 0.00 0.00 61.00 62.99 2kk4 s PRO 77 Cb -0.15 -2.71 -0.02 0.00 0.04 0.00 0.00 34.50 31.65 2kk4 s PRO 77 CO 0.08 -0.38 1.83 0.54 0.04 0.00 0.00 177.00 179.12 2kk4 s VAL 78 N -1.35 3.40 -0.63 -0.36 0.11 -1.26 -4.95 120.40 115.35 2kk4 s VAL 78 Ca 0.57 0.27 -0.27 0.00 -2.93 0.00 0.00 61.98 59.62 2kk4 s VAL 78 Cb -0.33 -3.92 0.01 0.00 -1.53 0.00 0.00 36.38 30.61 2kk4 s VAL 78 CO 0.42 -0.84 1.47 0.28 -3.33 0.00 0.00 175.10 173.10 2kk4 s THR 79 N 8.60 3.66 0.27 5.04 -1.32 -1.26 -4.88 115.64 125.75 2kk4 s THR 79 Ca 0.68 0.47 0.01 0.00 -1.21 0.00 0.00 61.69 61.64 2kk4 s THR 79 Cb -0.14 -4.49 0.07 0.00 -1.51 0.00 0.00 72.50 66.44 2kk4 s THR 79 CO 0.23 -1.35 1.72 0.25 -2.21 0.00 0.00 174.62 173.26 2kk4 h LEU 80 N 13.85 0.56 -0.99 9.08 5.85 -1.99 -2.46 115.31 139.22 2kk4 h LEU 80 Ca -0.27 -0.18 -0.03 0.00 0.84 0.00 0.00 57.88 58.23 2kk4 h LEU 80 Cb 1.09 -0.15 -0.03 0.00 0.37 0.00 0.00 40.66 41.94 2kk4 h LEU 80 CO 1.22 0.78 0.30 1.05 -0.34 0.00 0.00 178.44 181.45 2kk4 h GLU 81 N 0.50 1.02 0.00 1.25 4.11 -1.95 -2.30 114.58 117.22 2kk4 h GLU 81 Ca 0.08 -0.16 -0.06 0.00 0.07 0.00 0.00 59.36 59.29 2kk4 h GLU 81 Cb 0.64 -0.18 -0.01 0.00 0.50 0.00 0.00 28.75 29.70 2kk4 h GLU 81 CO 0.05 0.82 -0.52 0.93 0.07 0.00 0.00 179.01 180.35 2kk4 h GLU 82 N 1.01 0.00 -0.17 1.06 4.39 -1.96 -3.23 114.58 115.68 2kk4 h GLU 82 Ca 0.24 0.00 -0.07 0.00 0.34 0.00 0.00 59.36 59.87 2kk4 h GLU 82 Cb 0.16 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.80 2kk4 h GLU 82 CO -0.02 0.21 -0.20 1.25 -1.16 0.00 0.00 179.01 179.08 2kk4 h LEU 83 N 0.00 0.28 -8.32 1.33 5.85 -0.94 -3.38 115.31 110.13 2kk4 h LEU 83 Ca -0.02 -0.07 -0.50 0.00 0.84 0.00 0.00 57.88 58.12 2kk4 h LEU 83 Cb 1.21 -0.07 -0.07 0.00 0.37 0.00 0.00 40.66 42.09 2kk4 h LEU 83 CO 0.03 0.50 1.18 -0.54 -0.34 0.00 0.00 178.44 179.27 2kk4 s LYS 84 N -4.57 3.04 -0.20 1.25 3.01 -1.00 -4.94 119.74 116.33 2kk4 s LYS 84 Ca -0.05 -0.23 -0.15 0.00 -1.01 0.00 0.00 55.97 54.53 2kk4 s LYS 84 Cb 0.15 -4.63 0.06 0.00 -1.01 0.00 0.00 37.83 32.39 2kk4 s LYS 84 CO 0.75 -2.50 0.52 0.45 0.51 0.00 0.00 175.35 175.07 2kk4 s SER 85 N 5.80 -0.60 0.19 2.83 0.15 -1.26 -5.01 113.70 115.80 2kk4 s SER 85 Ca 0.51 1.08 -0.30 0.00 0.70 0.00 0.00 55.95 57.94 2kk4 s SER 85 Cb -0.07 1.03 -0.08 0.00 -1.71 0.00 0.00 66.02 65.19 2kk4 s SER 85 CO 0.08 -0.19 1.02 -0.31 1.20 0.00 0.00 173.24 175.04 2kk4 s TYR 86 N 0.78 3.75 0.25 3.44 2.02 -1.26 -5.07 117.35 121.27 2kk4 s TYR 86 Ca -0.04 1.75 -0.04 0.00 -0.37 0.00 0.00 57.07 58.37 2kk4 s TYR 86 Cb -0.05 -3.14 0.06 0.00 -0.40 0.00 0.00 41.96 38.43 2kk4 s TYR 86 CO -0.06 -0.10 0.34 0.41 -1.57 0.00 0.00 175.55 174.57 2kk4 n GLY 87 N 1.85 -1.21 3.51 0.71 0.00 -1.26 -4.98 105.19 103.81 2kk4 n GLY 87 Ca 0.01 -1.68 -0.42 0.00 0.00 0.00 0.00 46.02 43.93 2kk4 n GLY 87 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2kk4 s PHE 88 N -1.73 2.53 -0.75 1.61 0.08 -1.26 -4.97 117.98 113.49 2kk4 s PHE 88 Ca 0.19 -0.48 -0.14 0.00 0.12 0.00 0.00 56.93 56.62 2kk4 s PHE 88 Cb -0.01 -4.50 0.20 0.00 -0.57 0.00 0.00 43.02 38.15 2kk4 s PHE 88 CO 0.13 -1.86 0.69 0.20 -0.10 0.00 0.00 175.22 174.29 2kk4 s GLY 89 N 3.91 2.53 0.52 4.36 0.00 -1.26 -4.90 107.32 112.49 2kk4 s GLY 89 Ca 0.32 -3.14 0.31 0.00 0.00 0.00 0.00 44.72 42.21 2kk4 s GLY 89 CO 0.07 1.24 1.94 0.83 0.00 0.00 0.00 173.10 177.17 2kk4 h GLU 90 N 8.00 0.00 -6.77 2.90 5.08 -2.06 -3.44 114.58 118.28 2kk4 h GLU 90 Ca 0.01 0.00 -0.53 0.00 -1.00 0.00 0.00 59.36 57.84 2kk4 h GLU 90 Cb 1.05 0.00 0.07 0.00 0.50 0.00 0.00 28.75 30.37 2kk4 h GLU 90 CO 0.81 0.04 0.85 -1.83 -1.00 0.00 0.00 179.01 177.89 2kk4 s GLU 91 N -3.65 4.17 0.00 2.33 -1.05 -1.26 -4.90 118.70 114.35 2kk4 s GLU 91 Ca 0.01 2.48 0.00 0.00 -0.15 0.00 0.00 54.97 57.31 2kk4 s GLU 91 Cb 0.09 -3.06 0.00 0.00 -0.44 0.00 0.00 34.13 30.72 2kk4 s GLU 91 CO 0.57 -0.56 0.00 0.41 0.95 0.00 0.00 175.26 176.62 2kk4 n GLY 92 N 2.28 -0.87 0.14 -3.83 0.00 -1.26 -5.06 105.19 96.58 2kk4 n GLY 92 Ca 0.08 0.53 0.10 0.00 0.00 0.00 0.00 46.02 46.73 2kk4 n GLY 92 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 2kk4 h GLU 93 N 0.00 0.00 0.00 1.61 4.81 -2.02 -3.49 114.58 115.49 2kk4 h GLU 93 Ca 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 2kk4 h GLU 93 Cb 0.00 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.38 2kk4 h GLU 93 CO 0.00 0.05 0.00 0.41 -0.73 0.00 0.00 179.01 178.74 2kk4 n GLY 94 N 1.18 1.18 0.00 1.92 0.00 -1.26 -5.36 105.19 102.85 2kk4 n GLY 94 Ca 0.00 -0.54 0.00 0.00 0.00 0.00 0.00 46.02 45.48 2kk4 n GLY 94 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06