#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 5.89 0.13 1.08 0.00 -1.26 -4.48 105.19 106.55 2kk4 n GLY 2 Ca 0.00 -2.35 -0.24 0.00 0.00 0.00 0.00 46.02 43.43 2kk4 n GLY 2 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 2kk4 n HIS 3 N -0.87 0.39 -3.06 1.61 8.25 -1.26 -4.77 115.22 115.52 2kk4 n HIS 3 Ca 0.61 0.13 -0.45 0.00 -0.26 0.00 0.00 57.72 57.75 2kk4 n HIS 3 Cb 0.65 -1.05 -0.03 0.00 1.12 0.00 0.00 29.99 30.68 2kk4 n HIS 3 CO 0.00 0.00 0.00 -1.64 0.64 0.00 0.00 176.34 175.34 2kk4 s MET 4 N -2.49 3.31 0.60 -0.41 -1.94 -1.26 -4.87 119.30 112.23 2kk4 s MET 4 Ca -0.33 -1.57 0.38 0.00 -1.71 0.00 0.00 55.69 52.46 2kk4 s MET 4 Cb 0.10 -4.48 1.82 0.00 2.01 0.00 0.00 34.83 34.28 2kk4 s MET 4 CO 0.59 -1.61 2.16 0.22 -0.01 0.00 0.00 175.02 176.36 2kk4 h ASP 5 N 8.91 0.00 -0.07 3.03 3.58 -1.94 -3.12 116.42 126.81 2kk4 h ASP 5 Ca -0.10 0.00 -0.04 0.00 0.42 0.00 0.00 57.03 57.31 2kk4 h ASP 5 Cb 1.06 0.00 -0.02 0.00 1.72 0.00 0.00 39.33 42.09 2kk4 h ASP 5 CO 1.06 0.01 0.05 0.18 -2.88 0.00 0.00 179.24 177.67 2kk4 n LEU 6 N -3.13 4.03 -0.12 2.28 4.32 -1.26 -3.98 117.00 119.13 2kk4 n LEU 6 Ca -0.01 -1.95 -0.05 0.00 -0.02 0.00 0.00 56.01 53.98 2kk4 n LEU 6 Cb 0.20 -0.72 0.15 0.00 -1.62 0.00 0.00 43.42 41.43 2kk4 n LEU 6 CO 0.24 0.71 0.88 -0.29 -1.22 0.00 0.00 177.39 177.71 2kk4 h ILE 7 N 0.38 1.24 -2.35 -0.08 -0.00 -1.92 -3.35 117.51 111.44 2kk4 h ILE 7 Ca 0.05 -1.01 -0.73 0.00 -0.00 0.00 0.00 64.86 63.16 2kk4 h ILE 7 Cb 1.09 0.86 -0.19 0.00 -0.00 0.00 0.00 36.82 38.59 2kk4 h ILE 7 CO 0.09 0.36 1.15 0.00 -0.00 0.00 0.00 178.15 179.75 2kk4 s MET 9 N 1.59 3.75 -0.35 0.00 -1.94 -1.26 -4.82 119.30 116.27 2kk4 s MET 9 Ca 0.39 0.17 -0.29 0.00 -1.71 0.00 0.00 55.69 54.25 2kk4 s MET 9 Cb -0.04 -3.07 -0.01 0.00 2.01 0.00 0.00 34.83 33.72 2kk4 s MET 9 CO -0.03 0.62 1.58 0.71 -0.01 0.00 0.00 175.02 177.89 2kk4 s TYR 10 N -1.29 2.15 -0.11 -0.03 2.02 -1.14 -1.62 117.35 117.33 2kk4 s TYR 10 Ca 0.29 0.64 -0.30 0.00 -0.37 0.00 0.00 57.07 57.34 2kk4 s TYR 10 Cb -0.14 -4.18 -0.01 0.00 -0.40 0.00 0.00 41.96 37.22 2kk4 s TYR 10 CO 0.16 -2.47 1.04 0.08 -1.57 0.00 0.00 175.55 172.79 2kk4 s VAL 11 N 5.90 4.69 -0.20 0.71 1.01 0.14 -1.58 120.40 131.07 2kk4 s VAL 11 Ca 0.69 1.97 -0.02 0.00 0.00 0.00 0.00 61.98 64.62 2kk4 s VAL 11 Cb -0.19 -4.27 -0.00 0.00 0.00 0.00 0.00 36.38 31.92 2kk4 s VAL 11 CO 0.32 -0.02 -0.08 -0.36 0.00 0.00 0.00 175.10 174.96 2kk4 s PHE 12 N 2.20 2.90 -1.27 5.22 0.40 -0.13 -1.14 117.98 126.16 2kk4 s PHE 12 Ca 0.49 -0.99 -0.16 0.00 -0.60 0.00 0.00 56.93 55.67 2kk4 s PHE 12 Cb -0.19 -2.03 0.11 0.00 0.51 0.00 0.00 43.02 41.43 2kk4 s PHE 12 CO 0.17 -0.52 1.65 1.17 0.70 0.00 0.00 175.22 178.38 2kk4 n LYS 13 N 4.53 3.27 0.00 0.44 4.81 0.53 -0.92 118.16 130.81 2kk4 n LYS 13 Ca -0.19 -3.49 0.00 0.00 -0.87 0.00 0.00 58.31 53.77 2kk4 n LYS 13 Cb 0.51 -3.29 0.00 0.00 0.02 0.00 0.00 35.03 32.27 2kk4 n LYS 13 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 2kk4 n GLY 14 N 4.75 1.17 0.01 3.14 0.00 0.12 -2.13 105.19 112.25 2kk4 n GLY 14 Ca 0.44 0.32 0.11 0.00 0.00 0.00 0.00 46.02 46.89 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 0.21 -4.32 1.61 -0.58 -1.26 -4.96 120.64 111.33 2kk4 n GLU 15 Ca 0.00 -0.03 -0.27 0.00 -0.42 0.00 0.00 57.16 56.44 2kk4 n GLU 15 Cb 0.00 -1.54 -0.10 0.00 -0.57 0.00 0.00 31.44 29.23 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 -3.15 1.88 -0.40 3.49 -1.05 -0.90 -5.10 118.70 113.46 2kk4 s GLU 16 Ca 0.04 -1.32 -0.25 0.00 -0.15 0.00 0.00 54.97 53.29 2kk4 s GLU 16 Cb 0.15 -2.07 0.02 0.00 -0.44 0.00 0.00 34.13 31.79 2kk4 s GLU 16 CO 0.84 0.43 0.90 0.45 0.95 0.00 0.00 175.26 178.83 2kk4 s SER 17 N -2.67 6.59 -0.11 0.83 0.15 -1.26 -0.35 113.70 116.87 2kk4 s SER 17 Ca 0.23 0.37 -0.09 0.00 0.70 0.00 0.00 55.95 57.15 2kk4 s SER 17 Cb -0.09 -2.45 -0.08 0.00 -1.71 0.00 0.00 66.02 61.69 2kk4 s SER 17 CO 0.13 -0.91 0.24 0.15 1.20 0.00 0.00 173.24 174.05 2kk4 h PHE 18 N 8.70 0.00 0.00 3.44 3.57 -1.44 -3.45 116.94 127.76 2kk4 h PHE 18 Ca -0.24 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.26 2kk4 h PHE 18 Cb 1.08 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.82 2kk4 h PHE 18 CO 0.84 0.32 0.00 0.41 -2.23 0.00 0.00 178.31 177.65 2kk4 n GLY 19 N 1.72 -0.82 3.21 2.40 0.00 -0.30 -4.67 105.19 106.73 2kk4 n GLY 19 Ca -0.04 0.16 -0.13 0.00 0.00 0.00 0.00 46.02 46.01 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 -0.10 0.45 -0.45 1.61 -1.05 -0.67 -0.68 118.70 117.80 2kk4 s GLU 20 Ca 0.00 0.26 -0.28 0.00 -0.15 0.00 0.00 54.97 54.80 2kk4 s GLU 20 Cb 0.00 0.21 0.01 0.00 -0.44 0.00 0.00 34.13 33.91 2kk4 s GLU 20 CO 0.00 -0.08 1.47 -1.54 0.95 0.00 0.00 175.26 176.05 2kk4 s SER 21 N -0.25 6.20 -0.21 0.83 1.04 -0.64 -0.20 113.70 120.47 2kk4 s SER 21 Ca -0.04 0.70 0.01 0.00 0.48 0.00 0.00 55.95 57.11 2kk4 s SER 21 Cb -0.03 -2.54 -0.21 0.00 0.10 0.00 0.00 66.02 63.34 2kk4 s SER 21 CO 0.01 -1.57 0.00 0.00 0.98 0.00 0.00 173.24 172.66 2kk4 n ILE 22 N 7.06 1.57 -3.96 -1.02 0.00 -0.62 -3.85 119.36 118.54 2kk4 n ILE 22 Ca 0.16 -0.63 -0.10 0.00 0.00 0.00 0.00 62.75 62.19 2kk4 n ILE 22 Cb 0.48 -1.41 -0.04 0.00 0.00 0.00 0.00 39.64 38.68 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 -6.56 0.04 -0.22 9.51 2.15 -1.04 -4.97 116.67 115.58 2kk4 s ASP 23 Ca -0.28 -0.99 -0.14 0.00 0.43 0.00 0.00 52.55 51.57 2kk4 s ASP 23 Cb 0.08 0.66 0.07 0.00 -0.30 0.00 0.00 42.92 43.42 2kk4 s ASP 23 CO 0.68 -1.27 0.55 0.54 -0.17 0.00 0.00 175.17 175.50 2kk4 s VAL 24 N -3.64 -0.01 -0.03 1.11 0.11 -1.26 -0.30 120.40 116.38 2kk4 s VAL 24 Ca 0.21 0.03 0.01 0.00 -2.93 0.00 0.00 61.98 59.31 2kk4 s VAL 24 Cb -0.02 -0.80 0.01 0.00 -1.53 0.00 0.00 36.38 34.05 2kk4 s VAL 24 CO 0.11 0.01 -0.04 -0.72 -3.33 0.00 0.00 175.10 171.13 2kk4 s TYR 25 N 1.19 0.55 0.00 1.54 1.13 -0.69 -4.95 117.35 116.13 2kk4 s TYR 25 Ca -0.07 -0.11 0.00 0.00 -1.41 0.00 0.00 57.07 55.47 2kk4 s TYR 25 Cb -0.06 -0.47 0.00 0.00 -1.10 0.00 0.00 41.96 40.33 2kk4 s TYR 25 CO -0.12 -0.11 0.00 0.41 -2.51 0.00 0.00 175.55 173.23 2kk4 n GLY 26 N 3.64 1.13 0.11 5.49 0.00 -1.26 -1.43 105.19 112.87 2kk4 n GLY 26 Ca -0.21 0.32 0.01 0.00 0.00 0.00 0.00 46.02 46.14 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 9.74 1.15 -4.33 1.61 2.03 -1.26 -5.00 116.55 120.48 2kk4 n ASP 27 Ca 0.00 -1.07 -0.42 0.00 0.52 0.00 0.00 54.79 53.82 2kk4 n ASP 27 Cb 0.00 0.08 -0.10 0.00 -0.72 0.00 0.00 41.12 40.39 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 -0.33 3.29 -0.54 -0.67 2.02 -0.51 -1.73 117.35 118.87 2kk4 s TYR 28 Ca 0.03 -1.21 -0.28 0.00 -0.37 0.00 0.00 57.07 55.24 2kk4 s TYR 28 Cb 0.02 -2.90 0.01 0.00 -0.40 0.00 0.00 41.96 38.70 2kk4 s TYR 28 CO 0.04 -0.78 1.43 -1.17 -1.57 0.00 0.00 175.55 173.50 2kk4 s LEU 29 N 1.52 3.42 -0.42 -1.29 2.96 0.65 -1.70 118.68 123.83 2kk4 s LEU 29 Ca 0.03 0.37 -0.28 0.00 -0.22 0.00 0.00 54.13 54.04 2kk4 s LEU 29 Cb -0.22 -3.11 -0.02 0.00 0.50 0.00 0.00 46.19 43.34 2kk4 s LEU 29 CO 0.05 -1.69 1.82 -0.63 -1.32 0.00 0.00 176.35 174.58 2kk4 s ILE 30 N 6.08 3.44 -0.33 6.68 -1.09 0.59 -1.40 121.20 135.17 2kk4 s ILE 30 Ca 0.54 0.41 -0.13 0.00 -2.23 0.00 0.00 60.65 59.24 2kk4 s ILE 30 Cb -0.11 -3.73 -0.02 0.00 -1.58 0.00 0.00 42.46 37.02 2kk4 s ILE 30 CO 0.26 -0.55 0.25 -0.69 -1.23 0.00 0.00 174.94 172.97 2kk4 s VAL 31 N 7.64 5.28 -0.45 2.92 1.01 -0.76 -1.59 120.40 134.46 2kk4 s VAL 31 Ca 0.76 -0.11 -0.28 0.00 0.00 0.00 0.00 61.98 62.35 2kk4 s VAL 31 Cb -0.19 -3.69 -0.00 0.00 0.00 0.00 0.00 36.38 32.50 2kk4 s VAL 31 CO 0.30 0.03 1.58 -0.75 0.00 0.00 0.00 175.10 176.25 2kk4 s LYS 32 N 1.76 3.33 -0.76 2.72 2.47 0.72 -1.83 119.74 128.15 2kk4 s LYS 32 Ca 0.07 0.92 -0.00 0.00 -1.56 0.00 0.00 55.97 55.40 2kk4 s LYS 32 Cb -0.17 -4.14 0.19 0.00 -1.46 0.00 0.00 37.83 32.25 2kk4 s LYS 32 CO 0.11 -1.87 0.60 0.14 0.16 0.00 0.00 175.35 174.48 2kk4 s VAL 33 N 6.43 3.78 0.00 4.02 -7.23 -0.25 -1.68 120.40 125.47 2kk4 s VAL 33 Ca 0.65 -3.68 0.00 0.00 -1.81 0.00 0.00 61.98 57.14 2kk4 s VAL 33 Cb -0.15 -3.41 0.00 0.00 0.56 0.00 0.00 36.38 33.38 2kk4 s VAL 33 CO 0.30 -1.00 0.00 0.61 -0.31 0.00 0.00 175.10 174.70 2kk4 n GLY 34 N 2.61 1.52 0.00 2.32 0.00 -1.26 -1.72 105.19 108.65 2kk4 n GLY 34 Ca 0.16 0.33 0.00 0.00 0.00 0.00 0.00 46.02 46.52 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 -4.03 2.61 5.66 -1.26 -5.08 114.28 112.18 2kk4 n THR 35 Ca 0.00 -0.39 -0.27 0.00 -3.05 0.00 0.00 64.05 60.34 2kk4 n THR 35 Cb 0.00 0.94 -0.02 0.00 -1.55 0.00 0.00 70.33 69.70 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 -0.97 2.25 -0.18 1.09 0.41 -0.70 -5.14 118.70 115.46 2kk4 s GLU 36 Ca 0.00 -2.06 -0.03 0.00 -0.41 0.00 0.00 54.97 52.47 2kk4 s GLU 36 Cb 0.00 -2.01 0.06 0.00 -1.78 0.00 0.00 34.13 30.40 2kk4 s GLU 36 CO 0.00 -0.54 0.03 -0.06 -0.49 0.00 0.00 175.26 174.20 2kk4 s PHE 37 N -2.77 1.05 -0.20 1.61 0.40 -1.26 -1.09 117.98 115.71 2kk4 s PHE 37 Ca 0.30 -0.83 -0.07 0.00 -0.60 0.00 0.00 56.93 55.73 2kk4 s PHE 37 Cb -0.01 -1.03 -0.03 0.00 0.51 0.00 0.00 43.02 42.45 2kk4 s PHE 37 CO 0.18 -0.59 0.04 -0.51 0.70 0.00 0.00 175.22 175.05 2kk4 s LEU 38 N 1.85 3.58 -0.57 -0.37 1.02 -0.76 -4.24 118.68 119.18 2kk4 s LEU 38 Ca -0.01 -0.05 -0.19 0.00 0.02 0.00 0.00 54.13 53.91 2kk4 s LEU 38 Cb -0.17 -1.91 0.10 0.00 0.02 0.00 0.00 46.19 44.23 2kk4 s LEU 38 CO -0.08 0.11 0.67 0.00 0.02 0.00 0.00 176.35 177.07 2kk4 s ALA 39 N 0.76 3.44 0.09 4.21 0.00 -1.00 -1.83 121.76 127.43 2kk4 s ALA 39 Ca 0.02 -2.21 -0.24 0.00 0.00 0.00 0.00 51.96 49.54 2kk4 s ALA 39 Cb -0.14 -3.47 -0.07 0.00 0.00 0.00 0.00 23.12 19.45 2kk4 s ALA 39 CO 0.02 -2.26 0.73 0.14 0.00 0.00 0.00 175.76 174.39 2kk4 s VAL 40 N 2.54 4.59 0.85 0.00 -7.23 -0.49 -4.53 120.40 116.14 2kk4 s VAL 40 Ca 0.11 1.58 -0.10 0.00 -1.81 0.00 0.00 61.98 61.76 2kk4 s VAL 40 Cb -0.24 -4.09 0.11 0.00 0.56 0.00 0.00 36.38 32.72 2kk4 s VAL 40 CO 0.06 0.46 1.12 -2.16 -0.31 0.00 0.00 175.10 174.27 2kk4 s PRO 41 N -0.64 1.54 0.51 4.82 0.04 -1.26 -0.25 135.00 139.76 2kk4 s PRO 41 Ca 0.36 1.32 0.28 0.00 0.04 0.00 0.00 61.00 63.00 2kk4 s PRO 41 Cb -0.21 -1.80 1.35 0.00 0.04 0.00 0.00 34.50 33.87 2kk4 s PRO 41 CO 0.23 -2.19 2.01 0.87 0.04 0.00 0.00 177.00 177.96 2kk4 h LYS 42 N -1.54 0.00 0.00 4.56 1.79 -1.75 -1.86 116.57 117.77 2kk4 h LYS 42 Ca -0.44 0.00 -0.03 0.00 -2.18 0.00 0.00 60.65 58.00 2kk4 h LYS 42 Cb 1.25 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 31.90 2kk4 h LYS 42 CO 0.47 0.13 -0.15 1.57 -1.08 0.00 0.00 179.45 180.39 2kk4 h LYS 43 N 0.00 0.00 -0.18 3.15 2.10 -1.92 -3.15 116.57 116.56 2kk4 h LYS 43 Ca -0.00 0.00 -0.05 0.00 -2.00 0.00 0.00 60.65 58.60 2kk4 h LYS 43 Cb 0.45 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.77 2kk4 h LYS 43 CO 0.02 0.15 -0.10 1.03 -2.00 0.00 0.00 179.45 178.55 2kk4 h SER 44 N 0.00 0.27 -2.69 7.07 0.87 -1.55 -3.42 113.55 114.10 2kk4 h SER 44 Ca -0.00 -0.05 -0.57 0.00 -1.23 0.00 0.00 61.79 59.94 2kk4 h SER 44 Cb 0.66 -0.07 -0.02 0.00 -0.44 0.00 0.00 62.40 62.52 2kk4 h SER 44 CO 0.02 0.40 1.18 -0.63 -0.53 0.00 0.00 176.83 177.27 2kk4 s ILE 45 N -4.78 3.58 -0.09 2.23 1.09 -1.19 -1.90 121.20 120.13 2kk4 s ILE 45 Ca -0.06 0.64 -0.11 0.00 -1.10 0.00 0.00 60.65 60.02 2kk4 s ILE 45 Cb 0.15 -3.62 -0.28 0.00 -1.06 0.00 0.00 42.46 37.65 2kk4 s ILE 45 CO 0.74 -0.28 0.54 0.11 -0.10 0.00 0.00 174.94 175.94 2kk4 h LYS 46 N 11.35 0.31 -2.99 2.79 1.79 -0.82 -3.48 116.57 125.51 2kk4 h LYS 46 Ca -0.35 -0.53 -0.12 0.00 -2.18 0.00 0.00 60.65 57.47 2kk4 h LYS 46 Cb 1.17 0.20 -0.21 0.00 -1.58 0.00 0.00 32.23 31.80 2kk4 h LYS 46 CO 1.00 1.25 -0.28 -1.12 -1.08 0.00 0.00 179.45 179.23 2kk4 s SER 47 N -7.15 -0.23 -0.26 0.86 0.01 -0.74 -5.04 113.70 101.15 2kk4 s SER 47 Ca -0.19 0.22 -0.05 0.00 1.31 0.00 0.00 55.95 57.24 2kk4 s SER 47 Cb 0.05 0.40 0.00 0.00 0.21 0.00 0.00 66.02 66.68 2kk4 s SER 47 CO 0.80 -0.38 0.01 0.54 0.41 0.00 0.00 173.24 174.62 2kk4 s VAL 48 N -1.01 3.62 0.38 3.43 0.11 -1.26 -0.87 120.40 124.80 2kk4 s VAL 48 Ca -0.11 -0.63 0.06 0.00 -2.93 0.00 0.00 61.98 58.37 2kk4 s VAL 48 Cb -0.05 -2.77 -0.00 0.00 -1.53 0.00 0.00 36.38 32.03 2kk4 s VAL 48 CO 0.04 0.24 0.54 -1.61 -3.33 0.00 0.00 175.10 170.97 2kk4 s GLU 49 N 1.47 2.99 0.57 1.54 0.41 -0.37 -5.00 118.70 120.32 2kk4 s GLU 49 Ca 0.04 -1.01 0.28 0.00 -0.41 0.00 0.00 54.97 53.86 2kk4 s GLU 49 Cb -0.16 -2.76 1.52 0.00 -1.78 0.00 0.00 34.13 30.96 2kk4 s GLU 49 CO -0.00 -0.11 2.01 -0.44 -0.49 0.00 0.00 175.26 176.22 2kk4 h ASP 50 N 0.72 0.00 0.00 -0.19 5.19 -2.03 -2.94 116.42 117.17 2kk4 h ASP 50 Ca -0.44 0.00 -0.04 0.00 -0.62 0.00 0.00 57.03 55.94 2kk4 h ASP 50 Cb 1.27 0.00 -0.06 0.00 0.18 0.00 0.00 39.33 40.71 2kk4 h ASP 50 CO 0.51 0.00 -0.36 0.61 -3.12 0.00 0.00 179.24 176.88 2kk4 n GLY 51 N -1.50 0.74 3.15 2.75 0.00 -1.26 -5.10 105.19 103.97 2kk4 n GLY 51 Ca 0.06 -0.10 -0.10 0.00 0.00 0.00 0.00 46.02 45.87 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 0.00 0.77 -0.29 1.61 0.52 -1.11 -2.89 118.95 117.55 2kk4 s ARG 52 Ca 0.04 -1.26 0.01 0.00 -0.52 0.00 0.00 55.73 54.00 2kk4 s ARG 52 Cb 0.05 -0.14 0.09 0.00 0.52 0.00 0.00 34.95 35.46 2kk4 s ARG 52 CO -0.02 -0.03 0.04 0.42 0.02 0.00 0.00 175.30 175.73 2kk4 s ILE 53 N -3.47 1.48 -0.40 1.52 -1.09 -0.62 -1.24 121.20 117.39 2kk4 s ILE 53 Ca 0.09 -1.61 -0.27 0.00 -2.23 0.00 0.00 60.65 56.63 2kk4 s ILE 53 Cb 0.04 -2.00 0.02 0.00 -1.58 0.00 0.00 42.46 38.95 2kk4 s ILE 53 CO -0.05 -0.47 1.02 -0.69 -1.23 0.00 0.00 174.94 173.52 2kk4 s VAL 54 N 1.34 4.45 0.29 2.92 1.01 -0.05 -0.95 120.40 129.41 2kk4 s VAL 54 Ca 0.05 1.29 0.07 0.00 0.00 0.00 0.00 61.98 63.39 2kk4 s VAL 54 Cb -0.18 -4.44 -0.03 0.00 0.00 0.00 0.00 36.38 31.72 2kk4 s VAL 54 CO -0.14 -0.69 0.23 0.27 0.00 0.00 0.00 175.10 174.77 2kk4 s ILE 55 N 3.83 3.98 0.06 2.22 -4.36 -0.10 -0.18 121.20 126.66 2kk4 s ILE 55 Ca 0.43 -1.42 0.00 0.00 -0.26 0.00 0.00 60.65 59.39 2kk4 s ILE 55 Cb -0.10 -3.27 0.00 0.00 1.25 0.00 0.00 42.46 40.33 2kk4 s ILE 55 CO 0.22 -0.27 0.00 0.61 0.24 0.00 0.00 174.94 175.74 2kk4 n GLY 56 N -1.25 -0.01 3.15 6.27 0.00 -0.80 0.10 105.19 112.66 2kk4 n GLY 56 Ca -0.05 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.75 2kk4 n GLY 56 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2kk4 s GLU 57 N -1.48 1.13 -0.22 1.61 2.02 -1.26 -4.63 118.70 115.87 2kk4 s GLU 57 Ca 0.00 -0.70 -0.30 0.00 0.02 0.00 0.00 54.97 53.99 2kk4 s GLU 57 Cb 0.00 -1.14 0.16 0.00 0.10 0.00 0.00 34.13 33.24 2kk4 s GLU 57 CO 0.00 0.30 1.18 -0.59 0.02 0.00 0.00 175.26 176.16 2kk4 s PHE 58 N -0.63 -0.20 -0.47 1.61 -0.71 -1.26 -4.45 117.98 111.87 2kk4 s PHE 58 Ca 0.04 0.32 -0.28 0.00 -1.04 0.00 0.00 56.93 55.98 2kk4 s PHE 58 Cb -0.07 0.48 -0.01 0.00 -1.21 0.00 0.00 43.02 42.21 2kk4 s PHE 58 CO 0.01 -0.19 1.67 -0.51 -1.34 0.00 0.00 175.22 174.85 2kk4 s ASP 59 N -1.17 5.85 0.22 1.98 1.01 -1.26 -4.88 116.67 118.42 2kk4 s ASP 59 Ca 0.04 0.73 -0.01 0.00 0.71 0.00 0.00 52.55 54.02 2kk4 s ASP 59 Cb -0.01 -2.53 0.21 0.00 1.01 0.00 0.00 42.92 41.59 2kk4 s ASP 59 CO -0.03 -1.85 1.57 -0.33 0.21 0.00 0.00 175.17 174.74 2kk4 h GLU 60 N 12.69 0.52 -0.26 8.23 5.08 -1.99 -1.13 114.58 137.72 2kk4 h GLU 60 Ca -0.29 -0.28 -0.13 0.00 -1.00 0.00 0.00 59.36 57.66 2kk4 h GLU 60 Cb 1.14 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 30.39 2kk4 h GLU 60 CO 1.12 0.87 -0.38 1.49 -1.00 0.00 0.00 179.01 181.12 2kk4 h GLU 61 N 0.42 0.58 -0.36 2.33 4.81 -1.98 0.21 114.58 120.58 2kk4 h GLU 61 Ca 0.03 -0.28 -0.09 0.00 -0.13 0.00 0.00 59.36 58.89 2kk4 h GLU 61 Cb 0.96 -0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.33 2kk4 h GLU 61 CO 0.09 0.87 -0.11 0.93 -0.73 0.00 0.00 179.01 180.05 2kk4 h GLU 62 N 0.49 0.72 0.00 1.92 4.39 -1.91 -1.11 114.58 119.08 2kk4 h GLU 62 Ca 0.05 -0.29 -0.04 0.00 0.34 0.00 0.00 59.36 59.42 2kk4 h GLU 62 Cb 0.87 -0.04 -0.01 0.00 -0.10 0.00 0.00 28.75 29.48 2kk4 h GLU 62 CO 0.08 0.88 -0.19 0.00 -1.16 0.00 0.00 179.01 178.62 2kk4 h ALA 63 N 0.82 1.25 -0.01 3.43 0.00 -1.12 -1.89 119.26 121.74 2kk4 h ALA 63 Ca 0.09 -0.18 -0.02 0.00 0.00 0.00 0.00 54.91 54.80 2kk4 h ALA 63 Cb 0.63 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.39 2kk4 h ALA 63 CO 0.04 0.24 -0.08 -0.09 0.00 0.00 0.00 179.25 179.36 2kk4 h ARG 64 N 0.00 0.08 -0.19 0.00 1.12 -0.66 -1.11 114.38 113.61 2kk4 h ARG 64 Ca -0.00 -0.07 -0.19 0.00 -1.11 0.00 0.00 59.98 58.61 2kk4 h ARG 64 Cb 0.49 0.02 0.01 0.00 -0.01 0.00 0.00 29.97 30.47 2kk4 h ARG 64 CO 0.03 0.76 -0.62 1.05 -3.11 0.00 0.00 179.97 178.08 2kk4 h GLU 65 N -0.59 0.75 0.00 0.20 4.11 -1.06 -0.23 114.58 117.75 2kk4 h GLU 65 Ca -0.01 -0.56 0.00 0.00 0.07 0.00 0.00 59.36 58.86 2kk4 h GLU 65 Cb 0.79 0.10 0.00 0.00 0.50 0.00 0.00 28.75 30.13 2kk4 h GLU 65 CO 0.02 1.18 -0.20 1.37 0.07 0.00 0.00 179.01 181.45 2kk4 h LEU 66 N 0.47 0.00 0.23 3.06 8.10 -1.51 -2.21 115.31 123.45 2kk4 h LEU 66 Ca -0.02 -0.05 -0.01 0.00 0.11 0.00 0.00 57.88 57.90 2kk4 h LEU 66 Cb 1.24 0.00 0.00 0.00 -0.44 0.00 0.00 40.66 41.47 2kk4 h LEU 66 CO 0.13 0.03 -0.11 1.23 -4.11 0.00 0.00 178.44 175.61 2kk4 h GLY 67 N 4.41 -0.32 2.00 0.17 0.00 -1.02 -2.87 103.07 105.45 2kk4 h GLY 67 Ca 0.00 0.12 -0.03 0.00 0.00 0.00 0.00 47.33 47.42 2kk4 h GLY 67 CO 0.00 -0.12 -0.13 0.07 0.00 0.00 0.00 176.54 176.37 2kk4 h ARG 68 N -0.78 0.00 -0.21 4.80 -0.00 -1.09 -1.25 114.38 115.85 2kk4 h ARG 68 Ca -0.03 0.00 0.03 0.00 -0.00 0.00 0.00 59.98 59.97 2kk4 h ARG 68 Cb 0.51 0.00 -0.03 0.00 -0.00 0.00 0.00 29.97 30.45 2kk4 h ARG 68 CO 0.05 0.13 0.05 -0.22 -0.00 0.00 0.00 179.97 179.98 2kk4 h LYS 69 N 0.00 0.14 -0.57 0.08 3.64 -1.46 -1.87 116.57 116.53 2kk4 h LYS 69 Ca -0.00 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.37 2kk4 h LYS 69 Cb 0.51 -0.03 -0.03 0.00 -0.41 0.00 0.00 32.23 32.27 2kk4 h LYS 69 CO 0.02 0.09 0.36 2.35 -2.27 0.00 0.00 179.45 180.00 2kk4 h TRP 70 N 0.15 0.72 -0.03 1.91 7.01 -1.00 -0.84 115.95 123.87 2kk4 h TRP 70 Ca 0.10 0.01 -0.03 0.00 2.11 0.00 0.00 58.89 61.07 2kk4 h TRP 70 Cb 0.08 -0.24 -0.01 0.00 -2.10 0.00 0.00 29.16 26.89 2kk4 h TRP 70 CO -0.14 0.47 -0.14 -0.07 -2.79 0.00 0.00 178.44 175.77 2kk4 h LEU 71 N 0.77 0.04 0.14 0.65 4.07 -1.08 -0.79 115.31 119.11 2kk4 h LEU 71 Ca 0.21 -0.01 -0.31 0.00 0.08 0.00 0.00 57.88 57.86 2kk4 h LEU 71 Cb -0.07 -0.01 0.03 0.00 1.08 0.00 0.00 40.66 41.69 2kk4 h LEU 71 CO -0.04 0.18 -1.30 -0.08 -1.08 0.00 0.00 178.44 176.12 2kk4 h GLU 72 N 0.04 0.55 -0.23 1.13 4.81 -0.48 -3.36 114.58 117.05 2kk4 h GLU 72 Ca 0.01 -0.81 -0.16 0.00 -0.13 0.00 0.00 59.36 58.27 2kk4 h GLU 72 Cb 0.28 0.28 -0.01 0.00 0.63 0.00 0.00 28.75 29.93 2kk4 h GLU 72 CO 0.02 1.37 -0.50 0.93 -0.73 0.00 0.00 179.01 180.10 2kk4 h GLU 73 N 0.22 0.63 -0.20 1.92 5.08 -0.83 -3.04 114.58 118.35 2kk4 h GLU 73 Ca -0.20 -0.37 -0.02 0.00 -1.00 0.00 0.00 59.36 57.77 2kk4 h GLU 73 Cb 1.98 0.03 -0.01 0.00 0.50 0.00 0.00 28.75 31.26 2kk4 h GLU 73 CO 0.24 0.98 0.05 1.57 -1.00 0.00 0.00 179.01 180.86 2kk4 h LYS 74 N 0.49 0.28 -5.56 2.33 5.09 -1.31 -3.30 116.57 114.60 2kk4 h LYS 74 Ca 0.02 -0.03 -0.66 0.00 0.09 0.00 0.00 60.65 60.07 2kk4 h LYS 74 Cb 1.05 -0.06 -0.13 0.00 0.10 0.00 0.00 32.23 33.19 2kk4 h LYS 74 CO 0.10 0.27 1.42 0.45 -2.09 0.00 0.00 179.45 179.60 2kk4 s SER 75 N -6.86 6.68 0.21 7.07 0.15 -1.15 -4.92 113.70 114.88 2kk4 s SER 75 Ca -0.06 -2.03 -0.30 0.00 0.70 0.00 0.00 55.95 54.26 2kk4 s SER 75 Cb 0.17 -2.50 -0.08 0.00 -1.71 0.00 0.00 66.02 61.89 2kk4 s SER 75 CO 0.72 -1.21 1.17 -0.54 1.20 0.00 0.00 173.24 174.57 2kk4 s LYS 76 N 3.69 4.53 0.25 5.44 -0.14 -1.24 -4.96 119.74 127.31 2kk4 s LYS 76 Ca 0.43 1.85 -0.06 0.00 -1.36 0.00 0.00 55.97 56.83 2kk4 s LYS 76 Cb -0.01 -3.22 0.45 0.00 -1.68 0.00 0.00 37.83 33.37 2kk4 s LYS 76 CO -0.05 0.00 1.64 -1.00 -0.76 0.00 0.00 175.35 175.18 2kk4 h PRO 77 N 4.78 0.11 0.00 -1.68 0.13 -1.92 -3.39 132.00 130.03 2kk4 h PRO 77 Ca -0.45 -0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.67 2kk4 h PRO 77 Cb 1.21 -0.02 0.00 0.00 0.13 0.00 0.00 31.00 32.32 2kk4 h PRO 77 CO 0.72 0.07 0.00 1.55 -0.23 0.00 0.00 178.00 180.11 2kk4 n VAL 78 N -5.34 0.00 0.21 1.56 3.14 -1.26 -4.94 118.33 111.70 2kk4 n VAL 78 Ca 0.14 0.00 0.09 0.00 -2.96 0.00 0.00 64.34 61.61 2kk4 n VAL 78 Cb 0.49 0.00 0.63 0.00 -1.06 0.00 0.00 33.84 33.90 2kk4 n VAL 78 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 2kk4 h THR 79 N 0.00 0.97 -3.44 1.55 1.03 -2.01 -3.35 112.91 107.66 2kk4 h THR 79 Ca 0.00 -0.01 -0.72 0.00 -0.01 0.00 0.00 66.41 65.66 2kk4 h THR 79 Cb 0.00 0.93 -0.24 0.00 -1.07 0.00 0.00 68.15 67.77 2kk4 h THR 79 CO 0.00 0.01 -0.42 -0.22 -0.01 0.00 0.00 175.52 174.88 2kk4 s LEU 80 N -9.06 5.21 0.28 0.00 2.96 -1.26 -4.93 118.68 111.89 2kk4 s LEU 80 Ca -0.05 -1.20 0.25 0.00 -0.22 0.00 0.00 54.13 52.90 2kk4 s LEU 80 Cb 0.17 -2.10 0.57 0.00 0.50 0.00 0.00 46.19 45.33 2kk4 s LEU 80 CO 0.68 -0.52 1.64 1.05 -1.32 0.00 0.00 176.35 177.88 2kk4 h GLU 81 N 8.58 0.00 -0.36 1.98 9.09 -1.91 -3.35 114.58 128.61 2kk4 h GLU 81 Ca -0.26 0.00 -0.07 0.00 0.05 0.00 0.00 59.36 59.08 2kk4 h GLU 81 Cb 1.10 0.00 -0.02 0.00 -1.65 0.00 0.00 28.75 28.19 2kk4 h GLU 81 CO 0.77 0.00 -0.07 1.49 0.05 0.00 0.00 179.01 181.25 2kk4 h GLU 82 N 0.00 0.60 -0.39 1.06 4.57 -1.94 -2.66 114.58 115.82 2kk4 h GLU 82 Ca 0.00 -0.16 0.00 0.00 -1.18 0.00 0.00 59.36 58.02 2kk4 h GLU 82 Cb 0.84 -0.07 0.00 0.00 -0.16 0.00 0.00 28.75 29.37 2kk4 h GLU 82 CO 0.00 0.67 0.00 1.28 -1.18 0.00 0.00 179.01 179.78 2kk4 n LEU 83 N -4.22 2.20 -4.43 1.64 7.99 -1.26 -4.74 117.00 114.19 2kk4 n LEU 83 Ca 0.01 -1.08 -0.44 0.00 -0.01 0.00 0.00 56.01 54.49 2kk4 n LEU 83 Cb 0.31 -0.26 -0.03 0.00 -0.11 0.00 0.00 43.42 43.33 2kk4 n LEU 83 CO 0.41 0.54 0.83 -0.54 -1.51 0.00 0.00 177.39 177.11 2kk4 s LYS 84 N -1.48 3.43 0.02 3.23 -0.14 -1.00 -5.00 119.74 118.81 2kk4 s LYS 84 Ca 0.29 -1.57 0.02 0.00 -1.36 0.00 0.00 55.97 53.34 2kk4 s LYS 84 Cb 0.15 -4.66 -0.02 0.00 -1.68 0.00 0.00 37.83 31.62 2kk4 s LYS 84 CO 0.20 -1.72 -0.07 0.45 -0.76 0.00 0.00 175.35 173.46 2kk4 s SER 85 N 3.54 0.72 0.73 2.83 0.15 -1.26 -5.07 113.70 115.34 2kk4 s SER 85 Ca 0.27 -0.37 -0.02 0.00 0.70 0.00 0.00 55.95 56.52 2kk4 s SER 85 Cb -0.10 0.00 0.12 0.00 -1.71 0.00 0.00 66.02 64.33 2kk4 s SER 85 CO -0.04 -0.11 1.01 -0.31 1.20 0.00 0.00 173.24 175.00 2kk4 s TYR 86 N -0.90 1.77 0.00 3.44 2.02 -1.26 -4.67 117.35 117.75 2kk4 s TYR 86 Ca -0.06 -0.16 0.00 0.00 -0.37 0.00 0.00 57.07 56.49 2kk4 s TYR 86 Cb -0.07 -3.09 0.00 0.00 -0.40 0.00 0.00 41.96 38.40 2kk4 s TYR 86 CO 0.00 -1.72 0.00 0.41 -1.57 0.00 0.00 175.55 172.68 2kk4 n GLY 87 N -2.89 2.23 3.55 0.71 0.00 -1.26 -4.87 105.19 102.66 2kk4 n GLY 87 Ca 0.14 -0.24 -0.43 0.00 0.00 0.00 0.00 46.02 45.50 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 2.82 0.00 1.61 5.36 -1.26 -4.58 117.98 121.92 2kk4 s PHE 88 Ca 0.00 0.23 0.00 0.00 -0.96 0.00 0.00 56.93 56.20 2kk4 s PHE 88 Cb 0.00 -4.11 0.00 0.00 -0.34 0.00 0.00 43.02 38.57 2kk4 s PHE 88 CO 0.00 -1.28 0.00 0.41 -1.46 0.00 0.00 175.22 172.89 2kk4 n GLY 89 N 5.03 0.10 2.44 13.12 0.00 -1.26 -4.91 105.19 119.70 2kk4 n GLY 89 Ca 0.05 -0.12 0.00 0.00 0.00 0.00 0.00 46.02 45.95 2kk4 n GLY 89 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 2kk4 n GLU 90 N 0.00 1.22 -2.06 1.61 0.28 -1.26 -5.02 120.64 115.41 2kk4 n GLU 90 Ca 0.00 -2.71 -0.36 0.00 -0.16 0.00 0.00 57.16 53.93 2kk4 n GLU 90 Cb 0.00 -0.85 -0.04 0.00 1.43 0.00 0.00 31.44 31.98 2kk4 n GLU 90 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 2kk4 n GLU 91 N -0.49 2.20 -1.59 3.44 4.71 -1.26 -4.60 120.64 123.05 2kk4 n GLU 91 Ca 0.01 -2.64 -0.02 0.00 -0.01 0.00 0.00 57.16 54.49 2kk4 n GLU 91 Cb 0.88 -3.50 0.09 0.00 -1.01 0.00 0.00 31.44 27.89 2kk4 n GLU 91 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 2kk4 n GLY 92 N 5.33 3.66 0.00 0.62 0.00 -1.26 -4.80 105.19 108.74 2kk4 n GLY 92 Ca 0.48 -1.44 0.14 0.00 0.00 0.00 0.00 46.02 45.19 2kk4 n GLY 92 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2kk4 n GLU 93 N -0.49 0.05 -1.94 1.61 1.02 -1.26 -4.63 120.64 114.99 2kk4 n GLU 93 Ca 0.19 0.01 -0.24 0.00 -0.02 0.00 0.00 57.16 57.10 2kk4 n GLU 93 Cb 0.90 -1.50 -0.07 0.00 -0.02 0.00 0.00 31.44 30.75 2kk4 n GLU 93 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 2kk4 s GLY 94 N -2.95 -0.15 0.00 0.62 0.00 -1.26 -5.34 107.32 98.24 2kk4 s GLY 94 Ca 0.15 -1.81 0.00 0.00 0.00 0.00 0.00 44.72 43.06 2kk4 s GLY 94 CO 0.51 3.73 0.49 1.44 0.00 0.00 0.00 173.10 179.27