#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kk4 n GLY 2 N 0.00 0.59 3.90 1.08 0.00 -1.26 -5.10 105.19 104.39 2kk4 n GLY 2 Ca 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.69 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 3.22 3.53 0.32 1.61 3.76 -1.26 -5.12 115.29 121.35 2kk4 s HIS 3 Ca 0.00 0.51 0.07 0.00 -0.15 0.00 0.00 55.06 55.49 2kk4 s HIS 3 Cb 0.00 -1.96 -0.06 0.00 1.11 0.00 0.00 32.58 31.67 2kk4 s HIS 3 CO 0.00 0.54 -0.04 -1.64 -0.85 0.00 0.00 174.74 172.74 2kk4 s MET 4 N -2.26 1.69 0.00 1.40 -1.94 -1.26 -4.83 119.30 112.10 2kk4 s MET 4 Ca 0.34 -1.89 0.00 0.00 -1.71 0.00 0.00 55.69 52.44 2kk4 s MET 4 Cb -0.13 -1.32 0.00 0.00 2.01 0.00 0.00 34.83 35.39 2kk4 s MET 4 CO 0.22 0.02 0.00 -3.47 -0.01 0.00 0.00 175.02 171.78 2kk4 n ASP 5 N -0.70 0.00 0.00 3.03 2.03 -1.26 -4.76 116.55 114.89 2kk4 n ASP 5 Ca -0.05 0.00 0.08 0.00 0.52 0.00 0.00 54.79 55.35 2kk4 n ASP 5 Cb 0.64 -0.03 0.44 0.00 -0.72 0.00 0.00 41.12 41.46 2kk4 n ASP 5 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2kk4 n LEU 6 N 0.00 0.00 -0.07 -2.67 -0.00 -1.26 -2.96 117.00 110.04 2kk4 n LEU 6 Ca 0.00 0.24 0.15 0.00 -0.00 0.00 0.00 56.01 56.40 2kk4 n LEU 6 Cb 0.00 -0.24 0.55 0.00 -0.00 0.00 0.00 43.42 43.73 2kk4 n LEU 6 CO 0.00 -0.11 1.19 -0.29 -0.00 0.00 0.00 177.39 178.18 2kk4 h ILE 7 N 0.00 0.83 -2.79 1.47 2.10 -1.94 -3.33 117.51 113.85 2kk4 h ILE 7 Ca 0.00 -0.10 -0.59 0.00 1.08 0.00 0.00 64.86 65.25 2kk4 h ILE 7 Cb 0.14 0.51 -0.40 0.00 -1.09 0.00 0.00 36.82 35.98 2kk4 h ILE 7 CO 0.00 0.05 -0.80 0.00 -1.08 0.00 0.00 178.15 176.33 2kk4 s MET 9 N 0.90 1.88 -0.19 0.00 -1.94 -1.25 -4.90 119.30 113.79 2kk4 s MET 9 Ca 0.17 -0.28 -0.09 0.00 -1.71 0.00 0.00 55.69 53.78 2kk4 s MET 9 Cb -0.23 -2.09 -0.05 0.00 2.01 0.00 0.00 34.83 34.47 2kk4 s MET 9 CO -0.03 -1.50 0.10 0.71 -0.01 0.00 0.00 175.02 174.29 2kk4 s TYR 10 N -3.40 3.34 -0.17 -0.03 2.02 -1.18 -1.15 117.35 116.78 2kk4 s TYR 10 Ca 0.63 0.21 -0.19 0.00 -0.37 0.00 0.00 57.07 57.36 2kk4 s TYR 10 Cb -0.09 -2.12 -0.04 0.00 -0.40 0.00 0.00 41.96 39.31 2kk4 s TYR 10 CO 0.47 0.23 0.51 0.08 -1.57 0.00 0.00 175.55 175.27 2kk4 s VAL 11 N 0.35 5.13 -0.22 0.71 1.01 -0.45 -1.58 120.40 125.35 2kk4 s VAL 11 Ca 0.06 0.97 -0.02 0.00 0.00 0.00 0.00 61.98 62.99 2kk4 s VAL 11 Cb -0.12 -3.84 0.01 0.00 0.00 0.00 0.00 36.38 32.43 2kk4 s VAL 11 CO -0.01 0.23 -0.10 -0.36 0.00 0.00 0.00 175.10 174.86 2kk4 s PHE 12 N 1.28 2.94 -1.00 5.22 0.40 0.13 -0.88 117.98 126.06 2kk4 s PHE 12 Ca 0.25 -1.35 -0.23 0.00 -0.60 0.00 0.00 56.93 55.00 2kk4 s PHE 12 Cb -0.15 -2.03 0.04 0.00 0.51 0.00 0.00 43.02 41.38 2kk4 s PHE 12 CO 0.10 -0.68 1.51 0.21 0.70 0.00 0.00 175.22 177.06 2kk4 s LYS 13 N 1.37 3.45 3.11 0.44 2.20 0.83 -1.17 119.74 129.98 2kk4 s LYS 13 Ca 0.04 -0.99 0.00 0.00 -0.36 0.00 0.00 55.97 54.66 2kk4 s LYS 13 Cb -0.15 -5.30 0.00 0.00 -1.51 0.00 0.00 37.83 30.88 2kk4 s LYS 13 CO -0.07 -2.36 0.00 0.41 -0.36 0.00 0.00 175.35 172.98 2kk4 n GLY 14 N 6.85 1.41 0.00 5.54 0.00 0.08 -2.48 105.19 116.60 2kk4 n GLY 14 Ca 0.33 0.22 0.00 0.00 0.00 0.00 0.00 46.02 46.57 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 0.64 -4.34 1.61 -0.58 -1.26 -4.90 120.64 111.81 2kk4 n GLU 15 Ca 0.00 -0.87 -0.31 0.00 -0.42 0.00 0.00 57.16 55.56 2kk4 n GLU 15 Cb 0.00 -0.96 -0.10 0.00 -0.57 0.00 0.00 31.44 29.81 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 -0.39 2.34 -0.42 3.49 -1.05 -1.03 -5.08 118.70 116.56 2kk4 s GLU 16 Ca 0.00 -0.88 -0.28 0.00 -0.15 0.00 0.00 54.97 53.65 2kk4 s GLU 16 Cb 0.00 -2.40 -0.00 0.00 -0.44 0.00 0.00 34.13 31.29 2kk4 s GLU 16 CO 0.00 0.55 1.56 0.45 0.95 0.00 0.00 175.26 178.77 2kk4 s SER 17 N -1.86 6.11 -0.11 0.83 0.15 -1.26 -0.12 113.70 117.43 2kk4 s SER 17 Ca 0.20 0.88 -0.28 0.00 0.70 0.00 0.00 55.95 57.45 2kk4 s SER 17 Cb -0.11 -2.54 -0.26 0.00 -1.71 0.00 0.00 66.02 61.41 2kk4 s SER 17 CO 0.11 -1.61 0.86 0.15 1.20 0.00 0.00 173.24 173.95 2kk4 h PHE 18 N 11.69 0.07 0.00 3.44 3.57 -1.33 -3.46 116.94 130.93 2kk4 h PHE 18 Ca -0.29 -0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.16 2kk4 h PHE 18 Cb 1.13 -0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.86 2kk4 h PHE 18 CO 0.98 0.96 0.00 0.41 -2.23 0.00 0.00 178.31 178.43 2kk4 n GLY 19 N 1.41 -0.83 2.93 2.40 0.00 -0.50 -4.70 105.19 105.90 2kk4 n GLY 19 Ca -0.10 0.08 -0.13 0.00 0.00 0.00 0.00 46.02 45.87 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 -0.26 0.08 -0.45 1.61 -1.05 -0.76 -1.34 118.70 116.53 2kk4 s GLU 20 Ca 0.00 0.18 -0.28 0.00 -0.15 0.00 0.00 54.97 54.72 2kk4 s GLU 20 Cb 0.00 -0.03 -0.01 0.00 -0.44 0.00 0.00 34.13 33.65 2kk4 s GLU 20 CO 0.00 -0.06 1.65 -1.54 0.95 0.00 0.00 175.26 176.26 2kk4 s SER 21 N 0.38 5.91 -0.15 0.83 1.04 -0.30 -0.75 113.70 120.66 2kk4 s SER 21 Ca -0.03 0.80 -0.05 0.00 0.48 0.00 0.00 55.95 57.15 2kk4 s SER 21 Cb -0.04 -2.53 -0.24 0.00 0.10 0.00 0.00 66.02 63.31 2kk4 s SER 21 CO -0.01 -1.78 0.22 0.00 0.98 0.00 0.00 173.24 172.64 2kk4 n ILE 22 N 7.19 1.71 -3.81 -1.02 0.00 -0.77 -4.17 119.36 118.50 2kk4 n ILE 22 Ca 0.19 -0.62 -0.07 0.00 0.00 0.00 0.00 62.75 62.24 2kk4 n ILE 22 Cb 0.49 -1.67 -0.02 0.00 0.00 0.00 0.00 39.64 38.43 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 -6.92 -0.29 -0.03 9.51 2.15 -1.09 -5.03 116.67 114.98 2kk4 s ASP 23 Ca -0.26 -0.53 0.05 0.00 0.43 0.00 0.00 52.55 52.24 2kk4 s ASP 23 Cb 0.07 0.70 -0.03 0.00 -0.30 0.00 0.00 42.92 43.37 2kk4 s ASP 23 CO 0.72 -1.29 -0.16 -0.69 -0.17 0.00 0.00 175.17 173.59 2kk4 s VAL 24 N -3.87 2.91 -0.31 1.11 1.01 -1.26 -0.60 120.40 119.38 2kk4 s VAL 24 Ca 0.10 -0.87 -0.03 0.00 0.00 0.00 0.00 61.98 61.19 2kk4 s VAL 24 Cb -0.05 -2.15 0.11 0.00 0.00 0.00 0.00 36.38 34.29 2kk4 s VAL 24 CO 0.05 0.53 0.15 -0.47 0.00 0.00 0.00 175.10 175.35 2kk4 s TYR 25 N -0.77 0.59 0.00 5.22 5.04 0.01 -4.89 117.35 122.55 2kk4 s TYR 25 Ca 0.12 -1.18 0.00 0.00 -2.44 0.00 0.00 57.07 53.57 2kk4 s TYR 25 Cb -0.11 -1.01 0.00 0.00 0.35 0.00 0.00 41.96 41.20 2kk4 s TYR 25 CO 0.02 -0.83 0.00 0.41 -1.34 0.00 0.00 175.55 173.80 2kk4 n GLY 26 N 4.89 1.25 1.13 8.97 0.00 -1.26 -1.33 105.19 118.84 2kk4 n GLY 26 Ca -0.01 0.36 0.08 0.00 0.00 0.00 0.00 46.02 46.45 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 11.40 4.15 -3.93 1.61 9.92 -1.26 -4.93 116.55 133.52 2kk4 n ASP 27 Ca 0.00 -2.68 -0.28 0.00 -0.53 0.00 0.00 54.79 51.30 2kk4 n ASP 27 Cb 0.00 -0.51 -0.17 0.00 -0.64 0.00 0.00 41.12 39.80 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 -2.24 1.79 -0.41 1.24 1.51 -0.44 -1.23 117.35 117.56 2kk4 s TYR 28 Ca 0.42 -1.04 -0.29 0.00 -1.01 0.00 0.00 57.07 55.15 2kk4 s TYR 28 Cb 0.31 -1.38 0.01 0.00 -0.11 0.00 0.00 41.96 40.79 2kk4 s TYR 28 CO 0.15 -0.60 1.31 -1.17 -1.11 0.00 0.00 175.55 174.12 2kk4 s LEU 29 N 1.61 3.65 -0.29 -1.29 2.96 0.42 -0.81 118.68 124.93 2kk4 s LEU 29 Ca 0.03 0.79 -0.29 0.00 -0.22 0.00 0.00 54.13 54.44 2kk4 s LEU 29 Cb -0.14 -3.54 -0.01 0.00 0.50 0.00 0.00 46.19 42.99 2kk4 s LEU 29 CO -0.09 -1.32 1.58 -0.63 -1.32 0.00 0.00 176.35 174.58 2kk4 s ILE 30 N 4.96 3.74 -0.24 6.68 -1.09 0.23 -1.64 121.20 133.83 2kk4 s ILE 30 Ca 0.56 0.80 -0.07 0.00 -2.23 0.00 0.00 60.65 59.72 2kk4 s ILE 30 Cb -0.12 -3.84 -0.02 0.00 -1.58 0.00 0.00 42.46 36.89 2kk4 s ILE 30 CO 0.30 -0.43 0.05 -0.69 -1.23 0.00 0.00 174.94 172.94 2kk4 s VAL 31 N 5.52 4.13 -0.43 2.92 1.01 -0.70 -1.84 120.40 131.01 2kk4 s VAL 31 Ca 0.70 -0.23 -0.29 0.00 0.00 0.00 0.00 61.98 62.16 2kk4 s VAL 31 Cb -0.21 -2.92 0.01 0.00 0.00 0.00 0.00 36.38 33.25 2kk4 s VAL 31 CO 0.30 0.36 1.43 -0.75 0.00 0.00 0.00 175.10 176.44 2kk4 s LYS 32 N 1.59 3.51 -0.68 2.72 2.36 0.07 -1.32 119.74 127.98 2kk4 s LYS 32 Ca 0.06 0.88 -0.05 0.00 -2.55 0.00 0.00 55.97 54.31 2kk4 s LYS 32 Cb -0.15 -4.05 0.18 0.00 -1.05 0.00 0.00 37.83 32.76 2kk4 s LYS 32 CO 0.02 -1.65 0.53 0.14 1.55 0.00 0.00 175.35 175.94 2kk4 s VAL 33 N 5.64 4.11 0.00 4.02 -7.23 0.26 -1.82 120.40 125.38 2kk4 s VAL 33 Ca 0.61 -2.95 0.00 0.00 -1.81 0.00 0.00 61.98 57.83 2kk4 s VAL 33 Cb -0.13 -3.64 0.00 0.00 0.56 0.00 0.00 36.38 33.17 2kk4 s VAL 33 CO 0.32 -0.92 0.00 0.61 -0.31 0.00 0.00 175.10 174.79 2kk4 n GLY 34 N 3.47 2.02 0.00 2.32 0.00 -1.26 -2.56 105.19 109.18 2kk4 n GLY 34 Ca 0.10 0.07 0.00 0.00 0.00 0.00 0.00 46.02 46.19 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 -3.89 2.61 -1.04 -1.26 -5.11 114.28 105.58 2kk4 n THR 35 Ca 0.00 0.00 -0.23 0.00 -2.04 0.00 0.00 64.05 61.78 2kk4 n THR 35 Cb 0.00 -0.69 -0.05 0.00 -1.82 0.00 0.00 70.33 67.77 2kk4 n THR 35 CO 0.00 0.00 0.00 -0.70 -0.64 0.00 0.00 175.07 173.73 2kk4 s GLU 36 N -1.73 2.39 -0.31 -2.82 2.12 -1.06 -5.12 118.70 112.17 2kk4 s GLU 36 Ca 0.00 -1.65 -0.03 0.00 0.36 0.00 0.00 54.97 53.65 2kk4 s GLU 36 Cb 0.00 -2.19 0.04 0.00 0.26 0.00 0.00 34.13 32.25 2kk4 s GLU 36 CO 0.00 -0.10 0.03 -0.06 -0.54 0.00 0.00 175.26 174.59 2kk4 s PHE 37 N -2.51 3.25 -0.21 5.30 0.40 -1.26 -0.58 117.98 122.38 2kk4 s PHE 37 Ca 0.43 -1.71 -0.06 0.00 -0.60 0.00 0.00 56.93 54.99 2kk4 s PHE 37 Cb -0.00 -2.15 -0.03 0.00 0.51 0.00 0.00 43.02 41.35 2kk4 s PHE 37 CO 0.25 -0.77 0.02 -0.51 0.70 0.00 0.00 175.22 174.90 2kk4 s LEU 38 N 1.30 3.37 -0.66 -0.37 1.43 -0.44 -4.56 118.68 118.76 2kk4 s LEU 38 Ca -0.04 -0.16 -0.22 0.00 -1.03 0.00 0.00 54.13 52.69 2kk4 s LEU 38 Cb -0.19 -1.86 0.08 0.00 0.03 0.00 0.00 46.19 44.24 2kk4 s LEU 38 CO -0.00 0.07 0.92 0.00 0.23 0.00 0.00 176.35 177.56 2kk4 s ALA 39 N 1.00 3.19 -0.08 4.21 0.00 -1.05 -1.72 121.76 127.31 2kk4 s ALA 39 Ca 0.02 -1.98 -0.24 0.00 0.00 0.00 0.00 51.96 49.77 2kk4 s ALA 39 Cb -0.14 -3.80 -0.03 0.00 0.00 0.00 0.00 23.12 19.15 2kk4 s ALA 39 CO 0.02 -2.69 0.71 0.14 0.00 0.00 0.00 175.76 173.94 2kk4 s VAL 40 N 3.69 5.03 0.79 0.00 -7.23 -0.65 -4.48 120.40 117.55 2kk4 s VAL 40 Ca 0.20 1.45 -0.12 0.00 -1.81 0.00 0.00 61.98 61.71 2kk4 s VAL 40 Cb -0.18 -4.05 0.07 0.00 0.56 0.00 0.00 36.38 32.79 2kk4 s VAL 40 CO 0.08 0.23 1.13 -2.16 -0.31 0.00 0.00 175.10 174.06 2kk4 s PRO 41 N 0.97 1.97 0.44 4.82 0.04 -1.26 -0.44 135.00 141.54 2kk4 s PRO 41 Ca 0.37 1.39 0.15 0.00 0.04 0.00 0.00 61.00 62.96 2kk4 s PRO 41 Cb -0.18 -1.85 0.98 0.00 0.04 0.00 0.00 34.50 33.49 2kk4 s PRO 41 CO 0.17 -1.89 1.96 0.87 0.04 0.00 0.00 177.00 178.15 2kk4 h LYS 42 N -1.05 0.00 0.00 4.56 1.79 -1.56 -0.68 116.57 119.63 2kk4 h LYS 42 Ca -0.44 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.03 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 0.49 0.22 0.00 1.57 -1.08 0.00 0.00 179.45 180.65 2kk4 h LYS 43 N 0.00 0.00 -0.09 3.15 -0.00 -1.92 -2.49 116.57 115.22 2kk4 h LYS 43 Ca -0.00 0.00 -0.18 0.00 -0.00 0.00 0.00 60.65 60.47 2kk4 h LYS 43 Cb 0.40 0.00 -0.01 0.00 -0.00 0.00 0.00 32.23 32.62 2kk4 h LYS 43 CO 0.03 0.00 -0.70 1.03 -0.00 0.00 0.00 179.45 179.81 2kk4 h SER 44 N 0.00 0.47 -2.25 7.07 0.87 -1.41 -3.43 113.55 114.87 2kk4 h SER 44 Ca 0.00 -0.30 -0.56 0.00 -1.23 0.00 0.00 61.79 59.70 2kk4 h SER 44 Cb 0.57 -0.14 0.01 0.00 -0.44 0.00 0.00 62.40 62.40 2kk4 h SER 44 CO 0.00 1.03 1.33 -0.63 -0.53 0.00 0.00 176.83 178.03 2kk4 s ILE 45 N -3.66 3.09 -0.10 2.23 1.09 -0.94 -0.64 121.20 122.27 2kk4 s ILE 45 Ca -0.06 0.10 -0.02 0.00 -1.10 0.00 0.00 60.65 59.57 2kk4 s ILE 45 Cb 0.11 -3.09 -0.01 0.00 -1.06 0.00 0.00 42.46 38.41 2kk4 s ILE 45 CO 0.84 -0.03 -0.03 0.11 -0.10 0.00 0.00 174.94 175.72 2kk4 h LYS 46 N 12.47 0.00 -3.57 2.79 1.79 -1.05 -3.47 116.57 125.53 2kk4 h LYS 46 Ca -0.44 0.00 -0.35 0.00 -2.18 0.00 0.00 60.65 57.68 2kk4 h LYS 46 Cb 1.23 0.00 -0.36 0.00 -1.58 0.00 0.00 32.23 31.52 2kk4 h LYS 46 CO 0.96 0.00 -0.74 -1.12 -1.08 0.00 0.00 179.45 177.46 2kk4 s SER 47 N -5.27 0.61 -0.45 0.86 0.01 -0.75 -5.04 113.70 103.67 2kk4 s SER 47 Ca -0.03 0.01 -0.20 0.00 1.31 0.00 0.00 55.95 57.04 2kk4 s SER 47 Cb 0.00 -0.18 0.03 0.00 0.21 0.00 0.00 66.02 66.08 2kk4 s SER 47 CO 0.04 -0.15 0.62 0.54 0.41 0.00 0.00 173.24 174.70 2kk4 s VAL 48 N 1.40 4.85 0.57 3.43 0.11 -1.26 -0.96 120.40 128.54 2kk4 s VAL 48 Ca -0.05 -0.01 0.08 0.00 -2.93 0.00 0.00 61.98 59.07 2kk4 s VAL 48 Cb -0.13 -4.21 0.08 0.00 -1.53 0.00 0.00 36.38 30.59 2kk4 s VAL 48 CO -0.03 -0.62 0.79 -1.61 -3.33 0.00 0.00 175.10 170.31 2kk4 s GLU 49 N 2.75 2.29 -0.85 1.54 0.41 0.41 -5.01 118.70 120.25 2kk4 s GLU 49 Ca 0.21 -1.49 -0.25 0.00 -0.41 0.00 0.00 54.97 53.03 2kk4 s GLU 49 Cb -0.15 -2.61 -0.06 0.00 -1.78 0.00 0.00 34.13 29.53 2kk4 s GLU 49 CO 0.18 -0.86 2.02 0.34 -0.49 0.00 0.00 175.26 176.44 2kk4 s ASP 50 N -4.63 4.95 -0.14 -0.19 2.15 -1.26 -2.60 116.67 114.95 2kk4 s ASP 50 Ca 0.61 -0.43 0.00 0.00 0.43 0.00 0.00 52.55 53.16 2kk4 s ASP 50 Cb -0.06 -2.55 0.00 0.00 -0.30 0.00 0.00 42.92 40.00 2kk4 s ASP 50 CO 0.39 -2.89 0.00 0.61 -0.17 0.00 0.00 175.17 173.11 2kk4 n GLY 51 N 6.72 0.50 2.83 2.66 0.00 -1.26 -5.03 105.19 111.60 2kk4 n GLY 51 Ca 0.39 -0.79 -0.17 0.00 0.00 0.00 0.00 46.02 45.45 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 -1.71 0.37 -0.45 1.61 0.52 -1.07 -3.13 118.95 115.09 2kk4 s ARG 52 Ca 0.00 0.05 -0.11 0.00 -0.52 0.00 0.00 55.73 55.16 2kk4 s ARG 52 Cb 0.00 -0.54 0.09 0.00 0.52 0.00 0.00 34.95 35.03 2kk4 s ARG 52 CO 0.00 -0.13 0.32 0.42 0.02 0.00 0.00 175.30 175.93 2kk4 s ILE 53 N 1.03 4.48 -0.33 1.52 -1.09 -0.61 -0.44 121.20 125.75 2kk4 s ILE 53 Ca -0.10 -1.44 -0.26 0.00 -2.23 0.00 0.00 60.65 56.62 2kk4 s ILE 53 Cb -0.14 -3.79 0.01 0.00 -1.58 0.00 0.00 42.46 36.97 2kk4 s ILE 53 CO -0.02 -0.61 0.92 -0.69 -1.23 0.00 0.00 174.94 173.31 2kk4 s VAL 54 N 1.46 4.64 0.50 2.92 1.01 -0.14 -0.70 120.40 130.09 2kk4 s VAL 54 Ca 0.04 1.35 0.07 0.00 0.00 0.00 0.00 61.98 63.43 2kk4 s VAL 54 Cb -0.25 -4.29 0.02 0.00 0.00 0.00 0.00 36.38 31.86 2kk4 s VAL 54 CO 0.02 -0.42 0.40 0.27 0.00 0.00 0.00 175.10 175.38 2kk4 s ILE 55 N 3.34 2.06 0.00 2.22 -4.36 -0.32 -0.48 121.20 123.67 2kk4 s ILE 55 Ca 0.38 -1.43 0.00 0.00 -0.26 0.00 0.00 60.65 59.34 2kk4 s ILE 55 Cb -0.13 -2.49 0.00 0.00 1.25 0.00 0.00 42.46 41.10 2kk4 s ILE 55 CO 0.15 0.00 0.00 0.61 0.24 0.00 0.00 174.94 175.94 2kk4 n GLY 56 N -1.69 1.47 3.51 6.27 0.00 0.18 -0.74 105.19 114.19 2kk4 n GLY 56 Ca 0.01 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.79 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 2.78 1.80 0.39 1.61 2.02 -1.26 -4.75 118.70 121.28 2kk4 s GLU 57 Ca 0.00 -1.72 -0.15 0.00 0.02 0.00 0.00 54.97 53.12 2kk4 s GLU 57 Cb 0.00 -1.84 0.06 0.00 0.10 0.00 0.00 34.13 32.45 2kk4 s GLU 57 CO 0.00 0.32 0.79 -0.59 0.02 0.00 0.00 175.26 175.80 2kk4 s PHE 58 N -2.48 0.15 -0.36 1.61 -0.71 -1.26 -4.72 117.98 110.21 2kk4 s PHE 58 Ca 0.30 -0.83 -0.18 0.00 -1.04 0.00 0.00 56.93 55.19 2kk4 s PHE 58 Cb -0.05 0.83 -0.00 0.00 -1.21 0.00 0.00 43.02 42.59 2kk4 s PHE 58 CO 0.16 -1.58 0.49 -0.51 -1.34 0.00 0.00 175.22 172.44 2kk4 s ASP 59 N -3.08 6.29 0.30 1.98 1.11 -1.26 -4.97 116.67 117.04 2kk4 s ASP 59 Ca 0.16 -0.11 0.01 0.00 0.18 0.00 0.00 52.55 52.78 2kk4 s ASP 59 Cb -0.05 -2.26 0.46 0.00 1.07 0.00 0.00 42.92 42.14 2kk4 s ASP 59 CO 0.12 -0.48 1.84 1.05 1.18 0.00 0.00 175.17 178.88 2kk4 h GLU 60 N 8.49 0.73 -0.39 8.23 4.11 -1.99 -0.89 114.58 132.88 2kk4 h GLU 60 Ca -0.28 -0.15 -0.14 0.00 0.07 0.00 0.00 59.36 58.86 2kk4 h GLU 60 Cb 1.13 -0.11 -0.01 0.00 0.50 0.00 0.00 28.75 30.26 2kk4 h GLU 60 CO 0.77 0.69 -0.30 1.49 0.07 0.00 0.00 179.01 181.73 2kk4 h GLU 61 N 0.70 0.89 -0.24 1.06 4.81 -1.98 -0.12 114.58 119.69 2kk4 h GLU 61 Ca 0.15 -0.44 -0.07 0.00 -0.13 0.00 0.00 59.36 58.88 2kk4 h GLU 61 Cb 0.31 -0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.68 2kk4 h GLU 61 CO 0.00 1.08 -0.12 0.93 -0.73 0.00 0.00 179.01 180.18 2kk4 h GLU 62 N 0.70 0.50 0.00 1.92 5.08 -1.95 -1.69 114.58 119.15 2kk4 h GLU 62 Ca 0.07 -0.22 -0.02 0.00 -1.00 0.00 0.00 59.36 58.19 2kk4 h GLU 62 Cb 0.88 -0.01 -0.00 0.00 0.50 0.00 0.00 28.75 30.11 2kk4 h GLU 62 CO 0.08 0.77 -0.08 0.00 -1.00 0.00 0.00 179.01 178.78 2kk4 h ALA 63 N 0.72 1.41 0.05 3.43 0.00 -1.11 -1.00 119.26 122.76 2kk4 h ALA 63 Ca 0.05 -0.08 -0.00 0.00 0.00 0.00 0.00 54.91 54.88 2kk4 h ALA 63 Cb 0.62 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.40 2kk4 h ALA 63 CO 0.04 0.10 -0.02 -0.09 0.00 0.00 0.00 179.25 179.28 2kk4 h ARG 64 N 0.00 -0.06 -0.05 0.00 2.43 -0.82 -1.50 114.38 114.38 2kk4 h ARG 64 Ca -0.00 0.00 -0.23 0.00 -0.81 0.00 0.00 59.98 58.94 2kk4 h ARG 64 Cb 0.22 0.01 0.02 0.00 -0.42 0.00 0.00 29.97 29.80 2kk4 h ARG 64 CO 0.01 0.55 -0.88 1.05 -1.51 0.00 0.00 179.97 179.19 2kk4 h GLU 65 N -0.76 0.68 0.00 0.20 4.11 -0.96 0.33 114.58 118.18 2kk4 h GLU 65 Ca -0.01 -0.67 -0.02 0.00 0.07 0.00 0.00 59.36 58.73 2kk4 h GLU 65 Cb 0.64 0.18 -0.00 0.00 0.50 0.00 0.00 28.75 30.06 2kk4 h GLU 65 CO 0.01 1.27 -0.48 1.37 0.07 0.00 0.00 179.01 181.25 2kk4 h LEU 66 N 0.35 0.00 -0.29 3.06 8.10 -1.38 -1.93 115.31 123.22 2kk4 h LEU 66 Ca -0.10 0.00 -0.06 0.00 0.11 0.00 0.00 57.88 57.83 2kk4 h LEU 66 Cb 1.54 0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 41.75 2kk4 h LEU 66 CO 0.18 0.08 -0.05 1.23 -4.11 0.00 0.00 178.44 175.77 2kk4 h GLY 67 N 3.94 0.59 2.00 0.17 0.00 -1.20 -2.68 103.07 105.89 2kk4 h GLY 67 Ca -0.01 -0.47 0.00 0.00 0.00 0.00 0.00 47.33 46.85 2kk4 h GLY 67 CO 0.01 0.43 0.00 -0.96 0.00 0.00 0.00 176.54 176.02 2kk4 n ARG 68 N -4.52 0.21 0.12 4.80 1.85 0.10 -1.70 116.66 117.51 2kk4 n ARG 68 Ca -0.03 0.29 -0.00 0.00 -1.00 0.00 0.00 57.85 57.11 2kk4 n ARG 68 Cb 0.30 -1.80 0.28 0.00 -1.05 0.00 0.00 32.46 30.19 2kk4 n ARG 68 CO 0.00 0.00 0.00 -0.22 -0.01 0.00 0.00 177.63 177.40 2kk4 h LYS 69 N 0.00 0.19 -0.25 2.89 1.63 -1.14 0.21 116.57 120.11 2kk4 h LYS 69 Ca 0.00 -0.08 -0.18 0.00 -0.85 0.00 0.00 60.65 59.54 2kk4 h LYS 69 Cb 0.55 -0.01 -0.00 0.00 -0.60 0.00 0.00 32.23 32.17 2kk4 h LYS 69 CO 0.00 0.52 -0.56 2.35 -3.45 0.00 0.00 179.45 178.31 2kk4 h TRP 70 N 0.17 0.96 0.00 1.91 7.01 -0.99 0.24 115.95 125.24 2kk4 h TRP 70 Ca 0.02 -0.35 -0.06 0.00 2.11 0.00 0.00 58.89 60.62 2kk4 h TRP 70 Cb 0.70 -0.18 -0.01 0.00 -2.10 0.00 0.00 29.16 27.57 2kk4 h TRP 70 CO 0.01 1.14 -0.27 -0.07 -2.79 0.00 0.00 178.44 176.47 2kk4 h LEU 71 N 0.58 0.00 -0.37 0.65 -0.00 -1.28 -1.93 115.31 112.97 2kk4 h LEU 71 Ca 0.01 0.00 -0.19 0.00 -0.00 0.00 0.00 57.88 57.70 2kk4 h LEU 71 Cb 1.15 0.00 -0.00 0.00 -0.00 0.00 0.00 40.66 41.81 2kk4 h LEU 71 CO 0.12 0.27 -0.73 -0.08 -0.00 0.00 0.00 178.44 178.01 2kk4 h GLU 72 N 0.00 0.47 0.00 1.13 4.81 -0.46 -3.13 114.58 117.40 2kk4 h GLU 72 Ca -0.00 -0.38 -0.01 0.00 -0.13 0.00 0.00 59.36 58.83 2kk4 h GLU 72 Cb 0.48 0.08 -0.00 0.00 0.63 0.00 0.00 28.75 29.94 2kk4 h GLU 72 CO 0.03 1.01 -0.06 1.49 -0.73 0.00 0.00 179.01 180.75 2kk4 h GLU 73 N 0.32 0.00 0.03 1.92 4.57 0.21 0.58 114.58 122.21 2kk4 h GLU 73 Ca -0.03 0.00 -0.24 0.00 -1.18 0.00 0.00 59.36 57.91 2kk4 h GLU 73 Cb 1.32 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.91 2kk4 h GLU 73 CO 0.13 0.06 -1.01 0.87 -1.18 0.00 0.00 179.01 177.89 2kk4 h LYS 74 N 0.00 0.38 0.00 1.92 1.57 -1.33 -3.36 116.57 115.75 2kk4 h LYS 74 Ca -0.00 -0.45 -0.19 0.00 -1.87 0.00 0.00 60.65 58.14 2kk4 h LYS 74 Cb 0.23 0.14 -0.03 0.00 0.08 0.00 0.00 32.23 32.64 2kk4 h LYS 74 CO 0.01 1.13 -1.10 0.66 -0.57 0.00 0.00 179.45 179.58 2kk4 h SER 75 N 0.20 0.00 -3.56 0.86 4.64 -1.10 -3.47 113.55 111.11 2kk4 h SER 75 Ca -0.09 0.00 -0.46 0.00 -0.47 0.00 0.00 61.79 60.77 2kk4 h SER 75 Cb 1.66 0.00 0.07 0.00 -0.31 0.00 0.00 62.40 63.82 2kk4 h SER 75 CO 0.17 0.78 0.18 -1.59 -0.87 0.00 0.00 176.83 175.50 2kk4 s LYS 76 N -2.80 2.44 0.74 4.77 -2.85 0.05 -5.11 119.74 116.98 2kk4 s LYS 76 Ca -0.00 -0.26 -0.11 0.00 -1.00 0.00 0.00 55.97 54.60 2kk4 s LYS 76 Cb 0.09 -2.24 0.03 0.00 -2.06 0.00 0.00 37.83 33.65 2kk4 s LYS 76 CO 0.80 -1.02 1.08 -1.25 0.10 0.00 0.00 175.35 175.06 2kk4 s PRO 77 N -5.11 2.60 -0.04 1.78 0.04 -1.26 -4.90 135.00 128.11 2kk4 s PRO 77 Ca 0.58 0.81 0.01 0.00 0.04 0.00 0.00 61.00 62.44 2kk4 s PRO 77 Cb -0.11 -1.96 0.07 0.00 0.04 0.00 0.00 34.50 32.54 2kk4 s PRO 77 CO 0.44 -1.30 0.98 1.33 0.04 0.00 0.00 177.00 178.48 2kk4 n VAL 78 N -3.25 0.99 -1.98 -0.36 0.24 -1.26 -4.88 118.33 107.83 2kk4 n VAL 78 Ca 0.07 -0.18 -0.40 0.00 -2.04 0.00 0.00 64.34 61.79 2kk4 n VAL 78 Cb 0.55 -0.83 -0.03 0.00 -1.47 0.00 0.00 33.84 32.05 2kk4 n VAL 78 CO 0.00 0.00 0.00 0.28 -2.14 0.00 0.00 176.83 174.97 2kk4 s THR 79 N -0.53 3.38 0.00 3.34 -1.32 -1.26 -4.05 115.64 115.19 2kk4 s THR 79 Ca 0.06 0.31 0.00 0.00 -1.21 0.00 0.00 61.69 60.85 2kk4 s THR 79 Cb 0.05 -3.73 0.00 0.00 -1.51 0.00 0.00 72.50 67.30 2kk4 s THR 79 CO 0.01 -0.61 0.00 -0.11 -2.21 0.00 0.00 174.62 171.70 2kk4 n LEU 80 N 11.94 0.00 0.00 9.08 0.00 -1.26 -4.94 117.00 131.82 2kk4 n LEU 80 Ca 0.23 0.00 0.09 0.00 0.00 0.00 0.00 56.01 56.33 2kk4 n LEU 80 Cb 0.50 0.11 0.49 0.00 0.00 0.00 0.00 43.42 44.53 2kk4 n LEU 80 CO 0.70 -0.11 0.75 -0.62 0.00 0.00 0.00 177.39 178.10 2kk4 n GLU 81 N -1.56 0.42 -0.10 1.96 1.02 -1.26 -2.13 120.64 119.00 2kk4 n GLU 81 Ca 0.00 0.06 0.01 0.00 -0.02 0.00 0.00 57.16 57.21 2kk4 n GLU 81 Cb 0.00 -1.50 0.32 0.00 -0.02 0.00 0.00 31.44 30.24 2kk4 n GLU 81 CO 0.00 0.00 0.00 0.93 1.18 0.00 0.00 177.13 179.24 2kk4 h GLU 82 N 0.00 0.74 -0.72 3.49 4.39 -1.92 -2.43 114.58 118.14 2kk4 h GLU 82 Ca 0.00 -0.07 0.01 0.00 0.34 0.00 0.00 59.36 59.65 2kk4 h GLU 82 Cb 0.08 -0.16 -0.04 0.00 -0.10 0.00 0.00 28.75 28.53 2kk4 h GLU 82 CO 0.00 0.54 0.47 1.25 -1.16 0.00 0.00 179.01 180.11 2kk4 h LEU 83 N 0.76 0.80 -8.14 1.33 6.46 -1.86 -3.36 115.31 111.30 2kk4 h LEU 83 Ca 0.20 -0.02 -0.34 0.00 -0.12 0.00 0.00 57.88 57.60 2kk4 h LEU 83 Cb -0.00 -0.19 -0.05 0.00 -0.73 0.00 0.00 40.66 39.68 2kk4 h LEU 83 CO -0.03 0.57 0.93 -0.75 -0.62 0.00 0.00 178.44 178.54 2kk4 s LYS 84 N -6.13 2.65 0.37 1.25 2.20 -0.91 -4.74 119.74 114.42 2kk4 s LYS 84 Ca -0.13 -0.66 0.20 0.00 -0.36 0.00 0.00 55.97 55.02 2kk4 s LYS 84 Cb 0.15 -5.15 0.39 0.00 -1.51 0.00 0.00 37.83 31.71 2kk4 s LYS 84 CO 0.77 -3.44 1.60 1.03 -0.36 0.00 0.00 175.35 174.95 2kk4 h SER 85 N 10.61 0.00 -4.42 1.43 0.87 -1.80 -3.46 113.55 116.79 2kk4 h SER 85 Ca 0.15 0.00 -0.27 0.00 -1.23 0.00 0.00 61.79 60.44 2kk4 h SER 85 Cb 0.98 0.00 -0.24 0.00 -0.44 0.00 0.00 62.40 62.70 2kk4 h SER 85 CO 1.24 0.30 -0.73 -0.72 -0.53 0.00 0.00 176.83 176.39 2kk4 s TYR 86 N -3.22 0.47 -0.35 2.24 1.13 -1.26 -5.11 117.35 111.25 2kk4 s TYR 86 Ca 0.04 -0.32 -0.06 0.00 -1.41 0.00 0.00 57.07 55.31 2kk4 s TYR 86 Cb 0.08 -0.29 0.21 0.00 -1.10 0.00 0.00 41.96 40.86 2kk4 s TYR 86 CO 0.69 -0.07 1.08 0.41 -2.51 0.00 0.00 175.55 175.16 2kk4 n GLY 87 N 2.12 -1.64 3.13 5.49 0.00 -1.26 -5.14 105.19 107.90 2kk4 n GLY 87 Ca -0.19 1.24 -0.33 0.00 0.00 0.00 0.00 46.02 46.74 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 0.96 3.07 -0.33 1.61 5.36 -1.26 -4.92 117.98 122.46 2kk4 s PHE 88 Ca 0.24 -1.86 0.11 0.00 -0.96 0.00 0.00 56.93 54.46 2kk4 s PHE 88 Cb 0.12 -1.98 0.38 0.00 -0.34 0.00 0.00 43.02 41.20 2kk4 s PHE 88 CO -0.10 -0.81 1.46 0.41 -1.46 0.00 0.00 175.22 174.72 2kk4 n GLY 89 N 4.57 1.74 3.17 13.12 0.00 -1.26 -5.09 105.19 121.44 2kk4 n GLY 89 Ca -0.17 -0.15 -0.40 0.00 0.00 0.00 0.00 46.02 45.31 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 0.13 3.00 0.56 1.61 0.41 -1.26 -5.07 118.70 118.09 2kk4 s GLU 90 Ca 0.11 -2.65 -0.03 0.00 -0.41 0.00 0.00 54.97 51.98 2kk4 s GLU 90 Cb 0.41 -3.98 0.02 0.00 -1.78 0.00 0.00 34.13 28.80 2kk4 s GLU 90 CO -0.11 -1.22 0.84 -1.21 -0.49 0.00 0.00 175.26 173.06 2kk4 s GLU 91 N -0.24 2.80 -0.21 1.61 8.01 -1.26 -5.10 118.70 124.32 2kk4 s GLU 91 Ca 0.19 -0.28 -0.06 0.00 0.01 0.00 0.00 54.97 54.83 2kk4 s GLU 91 Cb -0.15 -2.36 -0.03 0.00 -4.31 0.00 0.00 34.13 27.28 2kk4 s GLU 91 CO -0.06 -0.67 0.02 0.20 0.01 0.00 0.00 175.26 174.76 2kk4 s GLY 92 N -4.33 1.74 -0.29 -1.39 0.00 -1.26 -4.84 107.32 96.95 2kk4 s GLY 92 Ca 0.54 -1.02 -0.07 0.00 0.00 0.00 0.00 44.72 44.18 2kk4 s GLY 92 CO 0.42 0.31 0.25 -2.21 0.00 0.00 0.00 173.10 171.86 2kk4 n GLU 93 N 4.39 -2.29 -4.46 2.90 2.13 -1.26 -5.05 120.64 117.00 2kk4 n GLU 93 Ca -0.17 2.03 -0.34 0.00 0.66 0.00 0.00 57.16 59.34 2kk4 n GLU 93 Cb 0.52 -4.61 -0.13 0.00 0.27 0.00 0.00 31.44 27.49 2kk4 n GLU 93 CO 0.00 0.00 0.00 0.20 -0.41 0.00 0.00 177.13 176.92 2kk4 s GLY 94 N -1.79 1.67 0.00 8.31 0.00 -1.26 -5.22 107.32 109.03 2kk4 s GLY 94 Ca 0.10 -0.85 0.00 0.00 0.00 0.00 0.00 44.72 43.97 2kk4 s GLY 94 CO 0.61 -0.07 0.00 -1.26 0.00 0.00 0.00 173.10 172.38