#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 -1.42 3.51 1.08 0.00 -1.26 -5.06 105.19 102.04 2kk4 n GLY 2 Ca 0.00 0.27 -0.42 0.00 0.00 0.00 0.00 46.02 45.87 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 -1.91 2.59 0.02 1.61 3.76 -1.26 -4.85 115.29 115.26 2kk4 s HIS 3 Ca 0.00 -0.18 -0.21 0.00 -0.15 0.00 0.00 55.06 54.51 2kk4 s HIS 3 Cb 0.00 -4.34 -0.16 0.00 1.11 0.00 0.00 32.58 29.18 2kk4 s HIS 3 CO 0.00 -1.68 1.30 0.52 -0.85 0.00 0.00 174.74 174.03 2kk4 h MET 4 N 9.62 0.30 -5.09 1.40 0.00 -1.97 -3.50 114.93 115.69 2kk4 h MET 4 Ca -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 59.70 59.26 2kk4 h MET 4 Cb 1.06 0.01 -0.06 0.00 0.00 0.00 0.00 31.60 32.61 2kk4 h MET 4 CO 1.18 0.74 -1.29 -3.47 0.00 0.00 0.00 176.91 174.07 2kk4 n ASP 5 N -4.58 -4.45 -1.25 1.22 2.03 -1.26 -4.74 116.55 103.53 2kk4 n ASP 5 Ca -0.07 1.40 0.11 0.00 0.52 0.00 0.00 54.79 56.76 2kk4 n ASP 5 Cb 0.37 -5.31 0.29 0.00 -0.72 0.00 0.00 41.12 35.75 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 1.19 3.63 -0.06 -2.67 4.77 -1.26 -4.60 117.00 118.00 2kk4 n LEU 6 Ca -0.20 -1.77 -0.12 0.00 -0.03 0.00 0.00 56.01 53.89 2kk4 n LEU 6 Cb 0.31 -0.42 -0.06 0.00 -2.33 0.00 0.00 43.42 40.93 2kk4 n LEU 6 CO 0.43 0.88 0.72 -0.29 -1.33 0.00 0.00 177.39 177.80 2kk4 h ILE 7 N 4.11 1.27 -0.32 -0.08 2.10 -1.94 -3.34 117.51 119.32 2kk4 h ILE 7 Ca 0.00 -0.94 -0.25 0.00 1.08 0.00 0.00 64.86 64.75 2kk4 h ILE 7 Cb 0.93 1.56 -0.25 0.00 -1.09 0.00 0.00 36.82 37.98 2kk4 h ILE 7 CO 0.00 0.28 -0.75 0.00 -1.08 0.00 0.00 178.15 176.60 2kk4 s MET 9 N -3.03 4.01 -0.22 0.00 -1.94 -1.25 -4.92 119.30 111.95 2kk4 s MET 9 Ca 0.41 2.42 -0.24 0.00 -1.71 0.00 0.00 55.69 56.57 2kk4 s MET 9 Cb 0.38 -4.15 -0.01 0.00 2.01 0.00 0.00 34.83 33.06 2kk4 s MET 9 CO -0.04 -1.10 0.79 0.71 -0.01 0.00 0.00 175.02 175.38 2kk4 s TYR 10 N 4.90 3.34 -0.16 -0.03 2.02 -0.94 -1.05 117.35 125.42 2kk4 s TYR 10 Ca 0.86 1.11 -0.23 0.00 -0.37 0.00 0.00 57.07 58.44 2kk4 s TYR 10 Cb -0.39 -3.00 -0.02 0.00 -0.40 0.00 0.00 41.96 38.15 2kk4 s TYR 10 CO 0.38 -0.34 0.74 0.08 -1.57 0.00 0.00 175.55 174.84 2kk4 s VAL 11 N 2.56 4.96 -0.16 0.71 1.01 -0.17 -1.44 120.40 127.87 2kk4 s VAL 11 Ca 0.34 1.45 0.00 0.00 0.00 0.00 0.00 61.98 63.77 2kk4 s VAL 11 Cb -0.16 -4.05 0.00 0.00 0.00 0.00 0.00 36.38 32.17 2kk4 s VAL 11 CO 0.09 0.10 -0.16 -0.36 0.00 0.00 0.00 175.10 174.77 2kk4 s PHE 12 N 1.82 2.78 -0.88 5.22 0.08 -0.09 -1.45 117.98 125.46 2kk4 s PHE 12 Ca 0.35 -1.17 -0.23 0.00 0.12 0.00 0.00 56.93 56.00 2kk4 s PHE 12 Cb -0.16 -1.90 0.06 0.00 -0.57 0.00 0.00 43.02 40.44 2kk4 s PHE 12 CO 0.13 -0.55 1.28 0.21 -0.10 0.00 0.00 175.22 176.19 2kk4 s LYS 13 N 0.95 3.42 4.10 0.44 2.20 -0.57 -1.18 119.74 129.10 2kk4 s LYS 13 Ca -0.03 -0.97 0.00 0.00 -0.36 0.00 0.00 55.97 54.61 2kk4 s LYS 13 Cb -0.15 -4.83 0.00 0.00 -1.51 0.00 0.00 37.83 31.35 2kk4 s LYS 13 CO -0.03 -2.06 0.00 0.41 -0.36 0.00 0.00 175.35 173.31 2kk4 n GLY 14 N 6.04 1.71 0.00 5.54 0.00 -0.06 -2.68 105.19 115.75 2kk4 n GLY 14 Ca 0.19 0.05 0.00 0.00 0.00 0.00 0.00 46.02 46.26 2kk4 n GLY 14 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 2kk4 n GLU 15 N 0.00 0.05 -3.38 1.61 0.28 -1.26 -4.76 120.64 113.18 2kk4 n GLU 15 Ca 0.00 -0.38 -0.33 0.00 -0.16 0.00 0.00 57.16 56.29 2kk4 n GLU 15 Cb 0.00 -0.87 -0.06 0.00 1.43 0.00 0.00 31.44 31.94 2kk4 n GLU 15 CO 0.00 0.00 0.00 -1.83 -0.16 0.00 0.00 177.13 175.14 2kk4 s GLU 16 N -0.12 3.87 -0.65 3.44 -1.05 -1.09 -5.01 118.70 118.10 2kk4 s GLU 16 Ca 0.00 0.36 -0.26 0.00 -0.15 0.00 0.00 54.97 54.92 2kk4 s GLU 16 Cb 0.00 -2.72 -0.04 0.00 -0.44 0.00 0.00 34.13 30.93 2kk4 s GLU 16 CO 0.00 0.36 2.01 0.45 0.95 0.00 0.00 175.26 179.03 2kk4 s SER 17 N -2.15 5.01 -0.16 0.83 0.15 -1.26 -1.51 113.70 114.60 2kk4 s SER 17 Ca 0.45 0.29 -0.18 0.00 0.70 0.00 0.00 55.95 57.21 2kk4 s SER 17 Cb -0.12 -2.53 -0.15 0.00 -1.71 0.00 0.00 66.02 61.50 2kk4 s SER 17 CO 0.20 -2.62 0.27 0.15 1.20 0.00 0.00 173.24 172.44 2kk4 h PHE 18 N 15.12 0.00 -0.03 3.44 3.57 -1.74 -3.47 116.94 133.83 2kk4 h PHE 18 Ca -0.18 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.32 2kk4 h PHE 18 Cb 1.15 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.89 2kk4 h PHE 18 CO 1.06 0.86 0.00 0.41 -2.23 0.00 0.00 178.31 178.42 2kk4 n GLY 19 N 1.57 1.19 2.89 2.40 0.00 -0.53 -4.68 105.19 108.02 2kk4 n GLY 19 Ca -0.17 -0.36 -0.13 0.00 0.00 0.00 0.00 46.02 45.36 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 1.75 0.05 -0.42 1.61 -1.05 -0.89 -1.00 118.70 118.75 2kk4 s GLU 20 Ca 0.00 0.21 -0.27 0.00 -0.15 0.00 0.00 54.97 54.76 2kk4 s GLU 20 Cb 0.00 -0.11 -0.03 0.00 -0.44 0.00 0.00 34.13 33.55 2kk4 s GLU 20 CO 0.00 -0.10 1.94 0.45 0.95 0.00 0.00 175.26 178.49 2kk4 s SER 21 N 0.69 5.47 -0.20 0.83 0.15 -0.22 -0.87 113.70 119.55 2kk4 s SER 21 Ca -0.05 1.04 0.10 0.00 0.70 0.00 0.00 55.95 57.74 2kk4 s SER 21 Cb -0.07 -2.52 -0.19 0.00 -1.71 0.00 0.00 66.02 61.52 2kk4 s SER 21 CO -0.03 -2.09 -0.05 0.00 1.20 0.00 0.00 173.24 172.27 2kk4 n ILE 22 N 7.46 1.28 -3.85 6.45 0.00 -0.70 -4.54 119.36 125.47 2kk4 n ILE 22 Ca 0.25 -0.66 -0.09 0.00 0.00 0.00 0.00 62.75 62.25 2kk4 n ILE 22 Cb 0.49 -0.86 0.01 0.00 0.00 0.00 0.00 39.64 39.28 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 -5.66 0.11 -0.17 9.51 2.15 -1.07 -5.05 116.67 116.49 2kk4 s ASP 23 Ca -0.18 -1.16 -0.20 0.00 0.43 0.00 0.00 52.55 51.43 2kk4 s ASP 23 Cb 0.06 0.82 0.05 0.00 -0.30 0.00 0.00 42.92 43.56 2kk4 s ASP 23 CO 0.65 -1.62 0.55 0.54 -0.17 0.00 0.00 175.17 175.12 2kk4 s VAL 24 N -2.51 0.01 -0.02 1.11 0.11 -1.26 -0.81 120.40 117.03 2kk4 s VAL 24 Ca 0.17 -0.05 -0.00 0.00 -2.93 0.00 0.00 61.98 59.17 2kk4 s VAL 24 Cb -0.05 -0.79 0.03 0.00 -1.53 0.00 0.00 36.38 34.04 2kk4 s VAL 24 CO 0.12 -0.02 0.03 -0.72 -3.33 0.00 0.00 175.10 171.18 2kk4 s TYR 25 N -0.05 0.05 0.00 1.54 1.13 -0.87 -4.93 117.35 114.22 2kk4 s TYR 25 Ca -0.03 0.15 0.00 0.00 -1.41 0.00 0.00 57.07 55.78 2kk4 s TYR 25 Cb -0.04 -0.29 0.00 0.00 -1.10 0.00 0.00 41.96 40.54 2kk4 s TYR 25 CO 0.02 -0.11 0.00 0.41 -2.51 0.00 0.00 175.55 173.36 2kk4 n GLY 26 N 4.38 0.90 0.23 5.49 0.00 -1.26 -1.70 105.19 113.23 2kk4 n GLY 26 Ca -0.24 0.49 0.03 0.00 0.00 0.00 0.00 46.02 46.31 2kk4 n GLY 26 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2kk4 n ASP 27 N 10.27 2.39 -3.98 1.61 9.92 -1.26 -4.98 116.55 130.52 2kk4 n ASP 27 Ca 0.00 -2.16 -0.30 0.00 -0.53 0.00 0.00 54.79 51.80 2kk4 n ASP 27 Cb 0.00 -0.13 -0.16 0.00 -0.64 0.00 0.00 41.12 40.18 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 -1.28 2.22 -0.42 1.24 2.02 -0.69 -1.29 117.35 119.16 2kk4 s TYR 28 Ca 0.12 -1.41 -0.29 0.00 -0.37 0.00 0.00 57.07 55.12 2kk4 s TYR 28 Cb 0.08 -1.56 0.02 0.00 -0.40 0.00 0.00 41.96 40.09 2kk4 s TYR 28 CO 0.05 -0.70 1.20 -1.17 -1.57 0.00 0.00 175.55 173.36 2kk4 s LEU 29 N 1.46 3.70 -0.38 -1.29 2.96 0.08 -2.05 118.68 123.17 2kk4 s LEU 29 Ca 0.00 0.71 -0.28 0.00 -0.22 0.00 0.00 54.13 54.34 2kk4 s LEU 29 Cb -0.15 -3.55 -0.01 0.00 0.50 0.00 0.00 46.19 42.99 2kk4 s LEU 29 CO -0.09 -1.21 1.63 -0.63 -1.32 0.00 0.00 176.35 174.74 2kk4 s ILE 30 N 4.50 3.66 -0.30 6.68 -1.09 0.01 -0.85 121.20 133.81 2kk4 s ILE 30 Ca 0.51 0.66 -0.07 0.00 -2.23 0.00 0.00 60.65 59.51 2kk4 s ILE 30 Cb -0.10 -3.91 0.01 0.00 -1.58 0.00 0.00 42.46 36.88 2kk4 s ILE 30 CO 0.28 -0.60 0.10 -0.69 -1.23 0.00 0.00 174.94 172.80 2kk4 s VAL 31 N 6.34 4.11 -0.42 2.92 1.01 -0.80 -1.72 120.40 131.84 2kk4 s VAL 31 Ca 0.71 -0.66 -0.29 0.00 0.00 0.00 0.00 61.98 61.74 2kk4 s VAL 31 Cb -0.18 -3.13 0.01 0.00 0.00 0.00 0.00 36.38 33.08 2kk4 s VAL 31 CO 0.33 0.06 1.43 -0.75 0.00 0.00 0.00 175.10 176.16 2kk4 s LYS 32 N 1.52 3.54 -0.84 2.72 2.47 -0.05 -1.48 119.74 127.62 2kk4 s LYS 32 Ca 0.03 0.91 -0.06 0.00 -1.56 0.00 0.00 55.97 55.29 2kk4 s LYS 32 Cb -0.17 -4.04 0.21 0.00 -1.46 0.00 0.00 37.83 32.37 2kk4 s LYS 32 CO 0.03 -1.62 0.73 0.14 0.16 0.00 0.00 175.35 174.80 2kk4 s VAL 33 N 5.56 4.72 0.00 4.02 -7.23 0.09 -2.09 120.40 125.46 2kk4 s VAL 33 Ca 0.61 -3.23 0.00 0.00 -1.81 0.00 0.00 61.98 57.55 2kk4 s VAL 33 Cb -0.14 -3.94 0.00 0.00 0.56 0.00 0.00 36.38 32.87 2kk4 s VAL 33 CO 0.32 -1.03 0.00 0.61 -0.31 0.00 0.00 175.10 174.69 2kk4 n GLY 34 N 3.08 1.32 0.04 2.32 0.00 -1.26 -2.38 105.19 108.31 2kk4 n GLY 34 Ca 0.16 0.39 -0.02 0.00 0.00 0.00 0.00 46.02 46.55 2kk4 n GLY 34 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2kk4 n THR 35 N 0.00 0.50 -4.17 2.61 -2.24 -1.26 -5.06 114.28 104.66 2kk4 n THR 35 Ca 0.00 -0.37 -0.23 0.00 -2.27 0.00 0.00 64.05 61.18 2kk4 n THR 35 Cb 0.00 -0.49 -0.06 0.00 -2.10 0.00 0.00 70.33 67.68 2kk4 n THR 35 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 2kk4 s GLU 36 N -2.36 2.43 -0.35 -0.78 2.02 -1.00 -5.11 118.70 113.54 2kk4 s GLU 36 Ca -0.05 -1.42 -0.07 0.00 0.02 0.00 0.00 54.97 53.46 2kk4 s GLU 36 Cb 0.04 -2.23 0.04 0.00 0.10 0.00 0.00 34.13 32.08 2kk4 s GLU 36 CO 0.41 0.26 0.13 -0.06 0.02 0.00 0.00 175.26 176.02 2kk4 s PHE 37 N -2.34 3.27 -0.27 1.61 0.40 -1.26 -0.73 117.98 118.66 2kk4 s PHE 37 Ca 0.34 -1.40 -0.08 0.00 -0.60 0.00 0.00 56.93 55.19 2kk4 s PHE 37 Cb -0.05 -2.38 -0.02 0.00 0.51 0.00 0.00 43.02 41.08 2kk4 s PHE 37 CO 0.22 -0.74 0.10 -0.51 0.70 0.00 0.00 175.22 174.99 2kk4 s LEU 38 N 1.42 3.66 -0.78 -0.37 1.43 -0.55 -4.60 118.68 118.89 2kk4 s LEU 38 Ca -0.01 -0.29 -0.24 0.00 -1.03 0.00 0.00 54.13 52.56 2kk4 s LEU 38 Cb -0.20 -1.95 0.06 0.00 0.03 0.00 0.00 46.19 44.12 2kk4 s LEU 38 CO 0.03 -0.08 1.19 0.00 0.23 0.00 0.00 176.35 177.72 2kk4 s ALA 39 N 1.62 2.92 -0.31 4.21 0.00 -1.18 -1.89 121.76 127.12 2kk4 s ALA 39 Ca 0.06 -1.80 -0.29 0.00 0.00 0.00 0.00 51.96 49.92 2kk4 s ALA 39 Cb -0.16 -4.16 0.01 0.00 0.00 0.00 0.00 23.12 18.82 2kk4 s ALA 39 CO 0.05 -3.15 1.15 0.08 0.00 0.00 0.00 175.76 173.88 2kk4 s VAL 40 N 4.79 4.38 0.48 0.00 1.01 -0.03 -4.59 120.40 126.45 2kk4 s VAL 40 Ca 0.33 1.58 -0.23 0.00 0.00 0.00 0.00 61.98 63.66 2kk4 s VAL 40 Cb -0.09 -4.33 -0.09 0.00 0.00 0.00 0.00 36.38 31.87 2kk4 s VAL 40 CO 0.07 -0.49 1.01 -0.81 0.00 0.00 0.00 175.10 174.88 2kk4 n PRO 41 N 7.02 1.27 0.27 2.72 -0.04 -1.26 -0.74 135.00 144.24 2kk4 n PRO 41 Ca 0.13 0.46 0.16 0.00 -0.04 0.00 0.00 63.50 64.21 2kk4 n PRO 41 Cb 0.47 -2.11 0.71 0.00 -0.04 0.00 0.00 33.50 32.53 2kk4 n PRO 41 CO 0.00 0.00 0.00 0.87 -0.04 0.00 0.00 175.50 176.33 2kk4 h LYS 42 N 1.26 0.00 0.00 0.54 1.79 -1.57 -1.79 116.57 116.80 2kk4 h LYS 42 Ca -0.46 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.01 2kk4 h LYS 42 Cb 1.34 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.99 2kk4 h LYS 42 CO 0.55 0.05 0.00 0.36 -1.08 0.00 0.00 179.45 179.33 2kk4 n LYS 43 N -3.19 0.17 -0.10 3.15 -0.00 -1.26 -3.06 118.16 113.87 2kk4 n LYS 43 Ca -0.00 0.28 0.12 0.00 -0.00 0.00 0.00 58.31 58.71 2kk4 n LYS 43 Cb 0.30 -1.76 0.29 0.00 -0.00 0.00 0.00 35.03 33.86 2kk4 n LYS 43 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.40 177.83 2kk4 n SER 44 N -2.08 2.49 -4.67 -5.58 7.64 -0.67 -4.90 113.62 105.85 2kk4 n SER 44 Ca 0.04 -1.83 -0.42 0.00 1.01 0.00 0.00 58.87 57.67 2kk4 n SER 44 Cb 0.31 -0.13 -0.03 0.00 -1.01 0.00 0.00 64.21 63.34 2kk4 n SER 44 CO 0.00 0.00 0.00 -0.63 -3.01 0.00 0.00 175.04 171.40 2kk4 s ILE 45 N -1.74 4.80 -0.05 0.44 -1.09 -1.17 -1.39 121.20 120.99 2kk4 s ILE 45 Ca 0.35 1.82 -0.25 0.00 -2.23 0.00 0.00 60.65 60.33 2kk4 s ILE 45 Cb 0.20 -4.22 -0.20 0.00 -1.58 0.00 0.00 42.46 36.66 2kk4 s ILE 45 CO 0.30 -0.04 1.07 0.11 -1.23 0.00 0.00 174.94 175.14 2kk4 h LYS 46 N 7.34 -0.06 -1.70 2.79 1.79 -0.85 -3.47 116.57 122.42 2kk4 h LYS 46 Ca -0.26 0.00 0.04 0.00 -2.18 0.00 0.00 60.65 58.25 2kk4 h LYS 46 Cb 1.11 0.01 -0.22 0.00 -1.58 0.00 0.00 32.23 31.56 2kk4 h LYS 46 CO 0.88 0.51 0.43 0.45 -1.08 0.00 0.00 179.45 180.64 2kk4 s SER 47 N -5.73 -0.47 -0.40 0.86 0.15 -0.90 -5.04 113.70 102.17 2kk4 s SER 47 Ca -0.16 0.55 -0.16 0.00 0.70 0.00 0.00 55.95 56.88 2kk4 s SER 47 Cb 0.00 0.44 0.01 0.00 -1.71 0.00 0.00 66.02 64.77 2kk4 s SER 47 CO 0.62 -0.40 0.39 -0.69 1.20 0.00 0.00 173.24 174.36 2kk4 s VAL 48 N -1.00 5.14 0.75 4.45 1.01 -1.26 -0.87 120.40 128.62 2kk4 s VAL 48 Ca -0.04 -0.34 -0.01 0.00 0.00 0.00 0.00 61.98 61.59 2kk4 s VAL 48 Cb -0.01 -3.97 0.14 0.00 0.00 0.00 0.00 36.38 32.55 2kk4 s VAL 48 CO 0.03 -0.32 1.03 -1.61 0.00 0.00 0.00 175.10 174.23 2kk4 s GLU 49 N 2.01 1.51 0.24 2.72 2.02 0.27 -4.98 118.70 122.48 2kk4 s GLU 49 Ca 0.10 -1.17 -0.16 0.00 0.02 0.00 0.00 54.97 53.77 2kk4 s GLU 49 Cb -0.17 -2.30 0.28 0.00 0.10 0.00 0.00 34.13 32.04 2kk4 s GLU 49 CO 0.12 -1.59 1.55 0.22 0.02 0.00 0.00 175.26 175.59 2kk4 h ASP 50 N -0.64 -1.33 -0.14 -0.19 3.58 -1.98 -2.93 116.42 112.79 2kk4 h ASP 50 Ca -0.35 0.31 -0.20 0.00 0.42 0.00 0.00 57.03 57.21 2kk4 h ASP 50 Cb 1.26 0.73 -0.39 0.00 1.72 0.00 0.00 39.33 42.65 2kk4 h ASP 50 CO 0.38 -0.30 -1.05 0.61 -2.88 0.00 0.00 179.24 176.00 2kk4 n GLY 51 N -1.50 1.25 3.05 -0.78 0.00 -1.26 -4.77 105.19 101.17 2kk4 n GLY 51 Ca 0.11 -0.90 -0.14 0.00 0.00 0.00 0.00 46.02 45.09 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 -1.20 0.55 -0.36 1.61 0.52 -1.11 -2.22 118.95 116.74 2kk4 s ARG 52 Ca 0.31 -0.65 0.01 0.00 -0.52 0.00 0.00 55.73 54.88 2kk4 s ARG 52 Cb 0.36 -0.40 0.10 0.00 0.52 0.00 0.00 34.95 35.53 2kk4 s ARG 52 CO -0.13 0.08 0.10 0.42 0.02 0.00 0.00 175.30 175.80 2kk4 s ILE 53 N -1.07 2.75 -0.35 1.52 -1.09 -0.52 -0.57 121.20 121.87 2kk4 s ILE 53 Ca -0.06 -2.09 -0.29 0.00 -2.23 0.00 0.00 60.65 55.98 2kk4 s ILE 53 Cb -0.08 -2.89 0.02 0.00 -1.58 0.00 0.00 42.46 37.92 2kk4 s ILE 53 CO 0.00 -0.55 1.08 -0.69 -1.23 0.00 0.00 174.94 173.56 2kk4 s VAL 54 N 1.04 4.45 0.25 2.92 1.01 -0.05 -0.91 120.40 129.11 2kk4 s VAL 54 Ca 0.07 1.61 0.08 0.00 0.00 0.00 0.00 61.98 63.75 2kk4 s VAL 54 Cb -0.21 -4.45 -0.04 0.00 0.00 0.00 0.00 36.38 31.68 2kk4 s VAL 54 CO -0.06 -0.59 0.08 0.27 0.00 0.00 0.00 175.10 174.81 2kk4 s ILE 55 N 3.81 3.93 0.00 2.22 -4.36 -0.33 -0.17 121.20 126.30 2kk4 s ILE 55 Ca 0.46 -1.63 0.00 0.00 -0.26 0.00 0.00 60.65 59.22 2kk4 s ILE 55 Cb -0.11 -3.09 0.00 0.00 1.25 0.00 0.00 42.46 40.50 2kk4 s ILE 55 CO 0.19 -0.33 0.00 0.61 0.24 0.00 0.00 174.94 175.65 2kk4 n GLY 56 N -0.92 0.65 3.82 6.27 0.00 -0.49 -0.88 105.19 113.64 2kk4 n GLY 56 Ca -0.07 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.86 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 2.11 0.13 1.61 -1.05 -1.26 -4.48 118.70 115.76 2kk4 s GLU 57 Ca 0.00 -1.31 -0.25 0.00 -0.15 0.00 0.00 54.97 53.26 2kk4 s GLU 57 Cb 0.00 0.62 0.07 0.00 -0.44 0.00 0.00 34.13 34.38 2kk4 s GLU 57 CO 0.00 -0.98 0.83 -0.59 0.95 0.00 0.00 175.26 175.47 2kk4 s PHE 58 N -2.78 -0.27 -0.51 4.83 -0.71 -1.26 -4.78 117.98 112.49 2kk4 s PHE 58 Ca 0.14 0.01 -0.27 0.00 -1.04 0.00 0.00 56.93 55.77 2kk4 s PHE 58 Cb -0.05 0.61 0.03 0.00 -1.21 0.00 0.00 43.02 42.40 2kk4 s PHE 58 CO 0.10 -0.82 1.07 0.34 -1.34 0.00 0.00 175.22 174.57 2kk4 s ASP 59 N -2.77 6.51 0.57 1.98 2.15 -1.26 -4.91 116.67 118.94 2kk4 s ASP 59 Ca 0.08 0.18 0.36 0.00 0.43 0.00 0.00 52.55 53.59 2kk4 s ASP 59 Cb -0.02 -2.51 1.61 0.00 -0.30 0.00 0.00 42.92 41.70 2kk4 s ASP 59 CO -0.03 -1.26 2.08 -0.33 -0.17 0.00 0.00 175.17 175.46 2kk4 h GLU 60 N 9.29 0.00 -0.27 4.34 5.08 -1.99 -2.15 114.58 128.88 2kk4 h GLU 60 Ca -0.24 0.00 -0.10 0.00 -1.00 0.00 0.00 59.36 58.02 2kk4 h GLU 60 Cb 1.06 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.31 2kk4 h GLU 60 CO 1.11 0.02 -0.21 0.93 -1.00 0.00 0.00 179.01 179.86 2kk4 h GLU 61 N 0.00 0.61 0.48 2.33 4.39 -1.99 -1.90 114.58 118.50 2kk4 h GLU 61 Ca -0.00 -0.30 -0.02 0.00 0.34 0.00 0.00 59.36 59.37 2kk4 h GLU 61 Cb 0.39 -0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.05 2kk4 h GLU 61 CO 0.00 0.89 -0.23 0.93 -1.16 0.00 0.00 179.01 179.44 2kk4 h GLU 62 N 0.34 -0.62 -0.12 2.33 5.08 -1.87 -2.84 114.58 116.88 2kk4 h GLU 62 Ca 0.05 0.04 0.03 0.00 -1.00 0.00 0.00 59.36 58.49 2kk4 h GLU 62 Cb 0.75 0.14 -0.00 0.00 0.50 0.00 0.00 28.75 30.14 2kk4 h GLU 62 CO 0.05 -0.33 0.14 0.00 -1.00 0.00 0.00 179.01 177.88 2kk4 h ALA 63 N -0.45 1.67 0.13 3.43 0.00 -1.46 -0.58 119.26 122.00 2kk4 h ALA 63 Ca -0.07 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.83 2kk4 h ALA 63 Cb 0.58 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.38 2kk4 h ALA 63 CO 0.11 -0.20 -0.06 -0.09 0.00 0.00 0.00 179.25 179.00 2kk4 h ARG 64 N 0.00 -0.17 0.02 0.00 2.43 -1.32 -1.45 114.38 113.90 2kk4 h ARG 64 Ca 0.06 0.01 -0.26 0.00 -0.81 0.00 0.00 59.98 58.98 2kk4 h ARG 64 Cb 0.34 0.04 0.01 0.00 -0.42 0.00 0.00 29.97 29.94 2kk4 h ARG 64 CO -0.00 0.28 -1.05 1.05 -1.51 0.00 0.00 179.97 178.74 2kk4 h GLU 65 N -0.70 0.57 0.00 0.20 -0.00 -0.91 -0.44 114.58 113.30 2kk4 h GLU 65 Ca -0.02 -0.64 -0.12 0.00 -0.00 0.00 0.00 59.36 58.58 2kk4 h GLU 65 Cb 0.52 0.19 -0.02 0.00 -0.00 0.00 0.00 28.75 29.44 2kk4 h GLU 65 CO 0.03 1.25 -0.67 1.37 -0.00 0.00 0.00 179.01 180.99 2kk4 h LEU 66 N 0.30 0.00 -0.37 3.06 8.10 -1.40 -2.51 115.31 122.49 2kk4 h LEU 66 Ca -0.12 0.00 -0.04 0.00 0.11 0.00 0.00 57.88 57.83 2kk4 h LEU 66 Cb 1.70 0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 41.91 2kk4 h LEU 66 CO 0.20 0.51 0.07 1.23 -4.11 0.00 0.00 178.44 176.34 2kk4 h GLY 67 N 3.53 0.65 2.00 0.17 0.00 -1.18 -2.14 103.07 106.10 2kk4 h GLY 67 Ca -0.03 -0.42 -0.02 0.00 0.00 0.00 0.00 47.33 46.86 2kk4 h GLY 67 CO 0.06 0.39 -0.09 0.07 0.00 0.00 0.00 176.54 176.98 2kk4 h ARG 68 N 0.46 0.00 -0.10 4.80 0.11 -1.13 -1.70 114.38 116.82 2kk4 h ARG 68 Ca 0.11 0.00 -0.09 0.00 0.10 0.00 0.00 59.98 60.11 2kk4 h ARG 68 Cb 0.33 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.40 2kk4 h ARG 68 CO 0.00 0.09 -0.34 -0.22 0.10 0.00 0.00 179.97 179.60 2kk4 h LYS 69 N 0.00 0.19 -0.27 0.08 3.64 -1.28 -1.85 116.57 117.08 2kk4 h LYS 69 Ca -0.00 -0.08 -0.14 0.00 -1.27 0.00 0.00 60.65 59.16 2kk4 h LYS 69 Cb 0.80 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 32.60 2kk4 h LYS 69 CO 0.01 0.51 -0.41 2.35 -2.27 0.00 0.00 179.45 179.64 2kk4 h TRP 70 N 0.17 0.78 -0.07 1.91 7.01 -0.65 -1.21 115.95 123.89 2kk4 h TRP 70 Ca 0.02 -0.23 0.02 0.00 2.11 0.00 0.00 58.89 60.81 2kk4 h TRP 70 Cb 0.68 -0.16 -0.00 0.00 -2.10 0.00 0.00 29.16 27.57 2kk4 h TRP 70 CO 0.01 0.96 0.05 -0.07 -2.79 0.00 0.00 178.44 176.59 2kk4 h LEU 71 N 0.53 0.00 -0.33 0.65 -0.00 -1.07 -0.74 115.31 114.35 2kk4 h LEU 71 Ca 0.04 0.00 -0.19 0.00 -0.00 0.00 0.00 57.88 57.73 2kk4 h LEU 71 Cb 0.94 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 41.59 2kk4 h LEU 71 CO 0.08 0.00 -0.84 -0.08 -0.00 0.00 0.00 178.44 177.61 2kk4 h GLU 72 N 0.00 0.22 -0.40 1.13 4.57 -0.87 -2.90 114.58 116.33 2kk4 h GLU 72 Ca 0.03 -0.23 -0.09 0.00 -1.18 0.00 0.00 59.36 57.90 2kk4 h GLU 72 Cb 0.13 0.06 -0.02 0.00 -0.16 0.00 0.00 28.75 28.76 2kk4 h GLU 72 CO -0.00 0.94 -0.10 0.93 -1.18 0.00 0.00 179.01 179.59 2kk4 h GLU 73 N 0.13 0.71 -0.01 1.92 4.39 0.03 -1.86 114.58 119.89 2kk4 h GLU 73 Ca -0.04 -0.22 0.00 0.00 0.34 0.00 0.00 59.36 59.44 2kk4 h GLU 73 Cb 1.45 -0.07 0.00 0.00 -0.10 0.00 0.00 28.75 30.03 2kk4 h GLU 73 CO 0.13 0.79 0.00 0.36 -1.16 0.00 0.00 179.01 179.13 2kk4 n LYS 74 N -4.18 1.10 -1.67 2.33 -0.00 -0.47 -4.96 118.16 110.31 2kk4 n LYS 74 Ca 0.01 -0.15 -0.00 0.00 -0.00 0.00 0.00 58.31 58.17 2kk4 n LYS 74 Cb 0.35 -1.45 -0.00 0.00 -0.00 0.00 0.00 35.03 33.93 2kk4 n LYS 74 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 2kk4 n SER 75 N -0.77 -2.51 -4.77 -5.58 2.88 -0.70 -5.05 113.62 97.11 2kk4 n SER 75 Ca 0.21 0.21 -0.36 0.00 -1.33 0.00 0.00 58.87 57.60 2kk4 n SER 75 Cb 0.13 -1.64 -0.01 0.00 -0.75 0.00 0.00 64.21 61.95 2kk4 n SER 75 CO 0.00 0.00 0.00 -0.54 -1.23 0.00 0.00 175.04 173.27 2kk4 s LYS 76 N -0.47 3.57 0.00 -1.46 1.02 -1.10 -4.95 119.74 116.35 2kk4 s LYS 76 Ca -0.01 1.66 0.00 0.00 0.02 0.00 0.00 55.97 57.63 2kk4 s LYS 76 Cb 0.00 -2.18 0.00 0.00 -0.52 0.00 0.00 37.83 35.13 2kk4 s LYS 76 CO 0.12 -0.68 0.00 -2.30 -0.92 0.00 0.00 175.35 171.56 2kk4 n PRO 77 N -0.92 0.71 -0.66 -1.68 -0.02 -1.26 -4.91 135.00 126.26 2kk4 n PRO 77 Ca 0.10 0.00 -0.07 0.00 -2.02 0.00 0.00 63.50 61.51 2kk4 n PRO 77 Cb 0.50 0.00 0.01 0.00 -0.02 0.00 0.00 33.50 33.99 2kk4 n PRO 77 CO 0.00 0.00 0.00 1.33 1.98 0.00 0.00 175.50 178.81 2kk4 n VAL 78 N -0.74 2.32 0.05 -1.45 0.24 -1.26 -4.58 118.33 112.91 2kk4 n VAL 78 Ca 0.00 -0.98 -0.13 0.00 -2.04 0.00 0.00 64.34 61.19 2kk4 n VAL 78 Cb 0.00 -1.44 -0.08 0.00 -1.47 0.00 0.00 33.84 30.85 2kk4 n VAL 78 CO 0.00 0.00 0.00 0.74 -2.14 0.00 0.00 176.83 175.43 2kk4 h THR 79 N 1.01 1.09 -3.96 3.34 2.02 -2.03 -3.45 112.91 110.92 2kk4 h THR 79 Ca 0.12 -0.61 -0.30 0.00 0.77 0.00 0.00 66.41 66.39 2kk4 h THR 79 Cb 0.97 1.49 -0.21 0.00 -1.74 0.00 0.00 68.15 68.65 2kk4 h THR 79 CO 0.31 0.15 -0.74 -1.48 0.37 0.00 0.00 175.52 174.13 2kk4 s LEU 80 N -9.65 2.26 0.14 2.58 0.05 -1.26 -5.03 118.68 107.78 2kk4 s LEU 80 Ca -0.15 -0.56 0.21 0.00 0.05 0.00 0.00 54.13 53.68 2kk4 s LEU 80 Cb 0.03 -0.23 -0.07 0.00 -2.05 0.00 0.00 46.19 43.87 2kk4 s LEU 80 CO 0.64 -0.18 0.93 -0.62 -0.55 0.00 0.00 176.35 176.57 2kk4 n GLU 81 N 1.42 0.62 -0.37 1.48 -0.58 -1.26 -4.62 120.64 117.33 2kk4 n GLU 81 Ca -0.22 0.11 -0.01 0.00 -0.42 0.00 0.00 57.16 56.62 2kk4 n GLU 81 Cb 0.55 -1.79 0.13 0.00 -0.57 0.00 0.00 31.44 29.75 2kk4 n GLU 81 CO 0.00 0.00 0.00 1.49 -0.48 0.00 0.00 177.13 178.14 2kk4 h GLU 82 N 0.00 1.23 0.00 3.49 4.22 -2.02 -2.49 114.58 119.01 2kk4 h GLU 82 Ca -0.04 -0.07 -0.16 0.00 0.08 0.00 0.00 59.36 59.16 2kk4 h GLU 82 Cb 1.15 -0.28 -0.02 0.00 0.50 0.00 0.00 28.75 30.10 2kk4 h GLU 82 CO 0.01 0.81 -0.78 1.25 -2.18 0.00 0.00 179.01 178.12 2kk4 h LEU 83 N 1.27 0.00 -8.34 1.64 6.46 -2.02 -3.43 115.31 110.88 2kk4 h LEU 83 Ca 0.38 0.00 -0.15 0.00 -0.12 0.00 0.00 57.88 57.99 2kk4 h LEU 83 Cb -0.04 0.00 -0.01 0.00 -0.73 0.00 0.00 40.66 39.87 2kk4 h LEU 83 CO -0.11 0.78 0.44 -0.54 -0.62 0.00 0.00 178.44 178.39 2kk4 s LYS 84 N -3.22 1.95 0.00 1.25 1.02 -0.94 -4.29 119.74 115.51 2kk4 s LYS 84 Ca -0.00 0.38 0.00 0.00 0.02 0.00 0.00 55.97 56.36 2kk4 s LYS 84 Cb 0.11 -4.82 0.00 0.00 -0.52 0.00 0.00 37.83 32.60 2kk4 s LYS 84 CO 0.79 -3.97 0.00 -1.13 -0.92 0.00 0.00 175.35 170.12 2kk4 n SER 85 N 16.87 0.00 -3.91 2.83 3.41 -1.26 -5.09 113.62 126.47 2kk4 n SER 85 Ca 0.43 0.00 -0.10 0.00 -0.26 0.00 0.00 58.87 58.93 2kk4 n SER 85 Cb 0.46 0.18 -0.11 0.00 -0.26 0.00 0.00 64.21 64.48 2kk4 n SER 85 CO 0.00 0.00 0.00 -0.31 -0.16 0.00 0.00 175.04 174.57 2kk4 s TYR 86 N -0.88 0.12 -0.42 7.33 2.02 -1.26 -5.11 117.35 119.15 2kk4 s TYR 86 Ca 0.00 -0.26 0.07 0.00 -0.37 0.00 0.00 57.07 56.51 2kk4 s TYR 86 Cb 0.00 -0.10 0.24 0.00 -0.40 0.00 0.00 41.96 41.71 2kk4 s TYR 86 CO 0.00 -0.22 0.61 0.41 -1.57 0.00 0.00 175.55 174.78 2kk4 n GLY 87 N 1.69 2.07 3.60 0.71 0.00 -1.26 -5.10 105.19 106.91 2kk4 n GLY 87 Ca -0.22 -1.10 -0.43 0.00 0.00 0.00 0.00 46.02 44.27 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 -0.64 2.27 0.00 1.61 0.08 -1.26 -4.46 117.98 115.58 2kk4 s PHE 88 Ca 0.34 0.66 0.00 0.00 0.12 0.00 0.00 56.93 58.05 2kk4 s PHE 88 Cb 0.18 -4.27 0.00 0.00 -0.57 0.00 0.00 43.02 38.36 2kk4 s PHE 88 CO -0.15 -2.20 0.00 0.41 -0.10 0.00 0.00 175.22 173.18 2kk4 n GLY 89 N 5.16 0.06 3.55 4.36 0.00 -1.26 -5.07 105.19 111.99 2kk4 n GLY 89 Ca 0.18 -0.03 -0.32 0.00 0.00 0.00 0.00 46.02 45.85 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 -0.75 2.16 -0.23 1.61 2.02 -1.26 -4.88 118.70 117.37 2kk4 s GLU 90 Ca 0.00 0.93 -0.26 0.00 0.02 0.00 0.00 54.97 55.66 2kk4 s GLU 90 Cb 0.00 -4.61 0.07 0.00 0.10 0.00 0.00 34.13 29.69 2kk4 s GLU 90 CO 0.00 -3.37 0.73 -2.00 0.02 0.00 0.00 175.26 170.64 2kk4 s GLU 91 N 8.00 0.86 0.00 1.61 2.12 -1.26 -5.14 118.70 124.90 2kk4 s GLU 91 Ca 0.87 0.84 0.00 0.00 0.36 0.00 0.00 54.97 57.05 2kk4 s GLU 91 Cb -0.14 0.42 0.00 0.00 0.26 0.00 0.00 34.13 34.66 2kk4 s GLU 91 CO 0.20 -0.14 0.00 0.41 -0.54 0.00 0.00 175.26 175.18 2kk4 n GLY 92 N 2.33 2.60 3.71 -1.50 0.00 -1.26 -5.12 105.19 105.94 2kk4 n GLY 92 Ca -0.15 -0.39 -0.42 0.00 0.00 0.00 0.00 46.02 45.06 2kk4 n GLY 92 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2kk4 s GLU 93 N -0.90 4.51 0.00 1.61 2.02 -1.26 -5.01 118.70 119.67 2kk4 s GLU 93 Ca 0.00 1.58 0.00 0.00 0.02 0.00 0.00 54.97 56.57 2kk4 s GLU 93 Cb 0.00 -3.40 0.00 0.00 0.10 0.00 0.00 34.13 30.83 2kk4 s GLU 93 CO 0.00 -0.12 0.00 0.41 0.02 0.00 0.00 175.26 175.57 2kk4 n GLY 94 N 2.97 1.09 0.51 -1.39 0.00 -1.26 -5.37 105.19 101.75 2kk4 n GLY 94 Ca 0.07 0.29 0.14 0.00 0.00 0.00 0.00 46.02 46.52 2kk4 n GLY 94 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76