#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3knl s LYS 3 N 0.00 1.96 0.04 -0.52 1.02 -1.26 -4.85 119.74 116.13 3knl s LYS 3 Ca 0.00 0.89 -0.22 0.00 0.02 0.00 0.00 55.97 56.67 3knl s LYS 3 Cb 0.00 -4.68 -0.11 0.00 -0.52 0.00 0.00 37.83 32.52 3knl s LYS 3 CO 0.00 -3.72 0.54 1.17 -0.92 0.00 0.00 175.35 172.42 3knl n LYS 4 N 8.94 0.00 -4.13 1.68 3.00 -1.26 -3.98 118.16 122.41 3knl n LYS 4 Ca 0.40 0.00 -0.16 0.00 -0.00 0.00 0.00 58.31 58.55 3knl n LYS 4 Cb 0.50 -0.81 -0.15 0.00 0.00 0.00 0.00 35.03 34.57 3knl n LYS 4 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 3knl s VAL 5 N -0.20 0.39 0.43 3.15 1.01 -1.26 -1.01 120.40 122.91 3knl s VAL 5 Ca 0.50 -0.17 0.05 0.00 0.00 0.00 0.00 61.98 62.35 3knl s VAL 5 Cb -0.70 -0.35 -0.06 0.00 0.00 0.00 0.00 36.38 35.27 3knl s VAL 5 CO 0.34 0.13 0.01 -0.76 0.00 0.00 0.00 175.10 174.82 3knl s LEU 6 N 0.10 2.68 -0.19 3.92 1.43 -1.11 -4.97 118.68 120.53 3knl s LEU 6 Ca -0.01 -1.45 -0.02 0.00 -1.03 0.00 0.00 54.13 51.63 3knl s LEU 6 Cb -0.04 -0.82 0.05 0.00 0.03 0.00 0.00 46.19 45.41 3knl s LEU 6 CO -0.00 -0.57 0.00 0.42 0.23 0.00 0.00 176.35 176.43 3knl s THR 7 N -2.79 0.77 0.40 5.49 -4.23 -1.26 -2.02 115.64 112.00 3knl s THR 7 Ca 0.28 -0.62 0.05 0.00 -1.18 0.00 0.00 61.69 60.22 3knl s THR 7 Cb 0.08 -1.15 -0.02 0.00 1.34 0.00 0.00 72.50 72.74 3knl s THR 7 CO 0.14 -0.10 0.19 -0.83 -0.54 0.00 0.00 174.62 173.49 3knl s GLY 8 N 1.76 2.64 -0.14 3.99 0.00 0.40 -4.44 107.32 111.53 3knl s GLY 8 Ca -0.01 -1.41 -0.06 0.00 0.00 0.00 0.00 44.72 43.23 3knl s GLY 8 CO -0.07 -1.73 0.08 0.14 0.00 0.00 0.00 173.10 171.52 3knl s VAL 9 N -3.23 5.01 -0.17 1.40 1.01 -0.17 0.39 120.40 124.64 3knl s VAL 9 Ca 0.27 0.03 -0.29 0.00 0.00 0.00 0.00 61.98 62.00 3knl s VAL 9 Cb 0.01 -3.21 -0.03 0.00 0.00 0.00 0.00 36.38 33.16 3knl s VAL 9 CO 0.19 0.54 1.52 -0.69 0.00 0.00 0.00 175.10 176.67 3knl s VAL 10 N -0.35 3.83 -0.13 2.92 1.01 0.69 -1.49 120.40 126.88 3knl s VAL 10 Ca 0.10 0.97 0.16 0.00 0.00 0.00 0.00 61.98 63.21 3knl s VAL 10 Cb -0.12 -3.74 -0.24 0.00 0.00 0.00 0.00 36.38 32.28 3knl s VAL 10 CO 0.02 -0.22 0.41 1.33 0.00 0.00 0.00 175.10 176.64 3knl n VAL 11 N 5.93 0.00 -3.63 2.92 0.24 -0.49 -2.38 118.33 120.91 3knl n VAL 11 Ca 0.17 -0.34 -0.05 0.00 -2.04 0.00 0.00 64.34 62.08 3knl n VAL 11 Cb 0.45 0.25 -0.06 0.00 -1.47 0.00 0.00 33.84 33.01 3knl n VAL 11 CO 0.00 0.00 0.00 -0.55 -2.14 0.00 0.00 176.83 174.14 3knl s SER 12 N -3.69 -0.93 -0.15 -1.34 0.15 -1.22 -4.95 113.70 101.57 3knl s SER 12 Ca -0.04 1.42 0.15 0.00 0.70 0.00 0.00 55.95 58.18 3knl s SER 12 Cb 0.11 1.58 0.38 0.00 -1.71 0.00 0.00 66.02 66.38 3knl s SER 12 CO 0.68 -0.22 1.19 -0.90 1.20 0.00 0.00 173.24 175.19 3knl n ASP 13 N 4.52 1.58 0.00 5.45 5.68 -1.26 -0.42 116.55 132.09 3knl n ASP 13 Ca -0.18 -3.31 0.08 0.00 -0.50 0.00 0.00 54.79 50.88 3knl n ASP 13 Cb 0.56 -0.45 0.46 0.00 -1.14 0.00 0.00 41.12 40.56 3knl n ASP 13 CO 0.00 0.00 0.00 0.29 -1.33 0.00 0.00 177.20 176.16 3knl n LYS 14 N -0.78 0.88 -3.89 0.11 5.02 -1.26 -4.83 118.16 113.41 3knl n LYS 14 Ca 0.15 0.00 -0.21 0.00 -2.02 0.00 0.00 58.31 56.23 3knl n LYS 14 Cb 0.78 -1.28 -0.02 0.00 -0.02 0.00 0.00 35.03 34.49 3knl n LYS 14 CO 0.00 0.00 0.00 -1.64 -0.52 0.00 0.00 177.40 175.24 3knl s MET 15 N -2.00 3.26 -0.29 1.97 -1.94 -1.26 -5.06 119.30 113.98 3knl s MET 15 Ca 0.23 -0.88 -0.29 0.00 -1.71 0.00 0.00 55.69 53.04 3knl s MET 15 Cb 0.11 -2.80 -0.00 0.00 2.01 0.00 0.00 34.83 34.14 3knl s MET 15 CO 0.18 0.34 1.33 -0.65 -0.01 0.00 0.00 175.02 176.21 3knl s GLN 16 N -3.99 3.90 -1.79 2.03 -0.21 -1.26 -3.59 119.66 114.75 3knl s GLN 16 Ca 0.36 1.28 0.00 0.00 0.02 0.00 0.00 55.36 57.02 3knl s GLN 16 Cb -0.09 -3.89 0.00 0.00 1.00 0.00 0.00 33.01 30.03 3knl s GLN 16 CO 0.29 -1.14 0.00 1.63 -2.12 0.00 0.00 175.29 173.95 3knl n LYS 17 N 7.35 -1.43 -4.24 2.91 5.02 -1.26 -4.95 118.16 121.56 3knl n LYS 17 Ca 0.15 1.02 -0.13 0.00 -2.02 0.00 0.00 58.31 57.33 3knl n LYS 17 Cb 0.46 -5.35 -0.10 0.00 -0.02 0.00 0.00 35.03 30.03 3knl n LYS 17 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 3knl s THR 18 N -2.42 0.79 -0.11 -0.18 2.01 -1.24 -0.21 115.64 114.28 3knl s THR 18 Ca 0.00 -1.99 -0.10 0.00 0.31 0.00 0.00 61.69 59.91 3knl s THR 18 Cb 0.00 -2.03 0.03 0.00 0.01 0.00 0.00 72.50 70.51 3knl s THR 18 CO 0.00 -0.56 0.29 0.68 -0.69 0.00 0.00 174.62 174.34 3knl s VAL 19 N -3.58 -0.00 -0.11 3.82 -7.23 -0.36 -4.25 120.40 108.69 3knl s VAL 19 Ca 0.21 0.00 -0.27 0.00 -1.81 0.00 0.00 61.98 60.12 3knl s VAL 19 Cb 0.05 -0.41 -0.02 0.00 0.56 0.00 0.00 36.38 36.56 3knl s VAL 19 CO 0.03 0.00 0.88 -0.89 -0.31 0.00 0.00 175.10 174.80 3knl s THR 20 N 0.17 4.88 -0.27 5.32 2.01 0.44 -0.39 115.64 127.80 3knl s THR 20 Ca -0.00 1.77 0.03 0.00 0.31 0.00 0.00 61.69 63.80 3knl s THR 20 Cb -0.02 -4.19 0.07 0.00 0.01 0.00 0.00 72.50 68.36 3knl s THR 20 CO 0.00 0.08 -0.07 -0.69 -0.69 0.00 0.00 174.62 173.25 3knl s VAL 21 N 1.70 2.07 -0.18 3.82 1.01 0.33 -1.40 120.40 127.76 3knl s VAL 21 Ca 0.43 -1.70 -0.29 0.00 0.00 0.00 0.00 61.98 60.42 3knl s VAL 21 Cb -0.18 -2.27 -0.00 0.00 0.00 0.00 0.00 36.38 33.93 3knl s VAL 21 CO 0.17 -0.15 1.11 -0.22 0.00 0.00 0.00 175.10 176.02 3knl s LEU 22 N 1.12 4.16 -0.21 3.92 2.96 -0.55 -0.65 118.68 129.42 3knl s LEU 22 Ca -0.05 1.53 0.01 0.00 -0.22 0.00 0.00 54.13 55.40 3knl s LEU 22 Cb -0.20 -3.54 0.03 0.00 0.50 0.00 0.00 46.19 42.98 3knl s LEU 22 CO -0.06 -0.66 -0.14 -0.69 -1.32 0.00 0.00 176.35 173.48 3knl s VAL 23 N 3.03 2.31 0.45 1.68 1.01 0.47 -0.99 120.40 128.36 3knl s VAL 23 Ca 0.49 -1.11 -0.11 0.00 0.00 0.00 0.00 61.98 61.25 3knl s VAL 23 Cb -0.18 -2.11 -0.06 0.00 0.00 0.00 0.00 36.38 34.02 3knl s VAL 23 CO 0.11 0.33 0.83 -0.70 0.00 0.00 0.00 175.10 175.68 3knl s GLU 24 N 1.26 3.77 0.35 2.72 2.12 -1.26 -1.28 118.70 126.38 3knl s GLU 24 Ca 0.01 0.55 0.02 0.00 0.36 0.00 0.00 54.97 55.91 3knl s GLU 24 Cb -0.15 -2.32 -0.01 0.00 0.26 0.00 0.00 34.13 31.91 3knl s GLU 24 CO -0.09 -0.14 0.41 -2.13 -0.54 0.00 0.00 175.26 172.77 3knl n ARG 25 N -1.57 0.59 -3.29 4.30 0.63 -1.10 -4.93 116.66 111.29 3knl n ARG 25 Ca 0.03 -3.10 0.03 0.00 -0.92 0.00 0.00 57.85 53.89 3knl n ARG 25 Cb 0.54 2.78 -0.03 0.00 0.45 0.00 0.00 32.46 36.20 3knl n ARG 25 CO 0.00 0.00 0.00 1.14 -2.51 0.00 0.00 177.63 176.26 3knl s GLN 26 N -3.06 0.24 0.20 -0.14 -2.07 -1.26 -2.81 119.66 110.77 3knl s GLN 26 Ca 0.34 0.55 0.08 0.00 -1.82 0.00 0.00 55.36 54.52 3knl s GLN 26 Cb 0.00 0.33 -0.05 0.00 -1.09 0.00 0.00 33.01 32.20 3knl s GLN 26 CO 0.25 -0.14 -0.16 -0.59 -1.32 0.00 0.00 175.29 173.32 3knl s PHE 27 N 2.57 1.81 0.33 9.60 -0.00 -1.06 -4.90 117.98 126.33 3knl s PHE 27 Ca -0.01 -0.51 -0.28 0.00 -0.00 0.00 0.00 56.93 56.13 3knl s PHE 27 Cb -0.07 -0.85 -0.09 0.00 -0.00 0.00 0.00 43.02 42.01 3knl s PHE 27 CO -0.16 0.40 1.15 -2.14 -0.00 0.00 0.00 175.22 174.47 3knl s PRO 28 N -3.40 4.42 0.03 1.99 0.02 -1.26 -0.92 135.00 135.89 3knl s PRO 28 Ca 0.22 1.86 -0.30 0.00 0.02 0.00 0.00 61.00 62.80 3knl s PRO 28 Cb -0.03 -3.00 -0.08 0.00 0.02 0.00 0.00 34.50 31.41 3knl s PRO 28 CO 0.08 -0.01 1.82 -1.58 -0.33 0.00 0.00 177.00 176.98 3knl s HIS 29 N -1.25 1.76 0.41 6.54 2.46 0.31 -4.81 115.29 120.70 3knl s HIS 29 Ca 0.49 -0.11 0.00 0.00 0.47 0.00 0.00 55.06 55.91 3knl s HIS 29 Cb -0.32 -4.11 0.00 0.00 -0.13 0.00 0.00 32.58 28.02 3knl s HIS 29 CO 0.42 -4.78 0.80 -2.30 -2.47 0.00 0.00 174.74 166.40 3knl n PRO 30 N 6.86 0.02 0.00 2.88 -0.02 -1.26 -2.62 135.00 140.86 3knl n PRO 30 Ca 0.18 0.59 0.00 0.00 -2.02 0.00 0.00 63.50 62.25 3knl n PRO 30 Cb 0.41 -2.31 0.00 0.00 -0.02 0.00 0.00 33.50 31.58 3knl n PRO 30 CO 0.00 0.00 0.00 -0.11 1.98 0.00 0.00 175.50 177.37 3knl n LEU 31 N -1.92 0.00 -1.98 2.45 7.94 -1.26 -4.91 117.00 117.32 3knl n LEU 31 Ca 0.00 0.00 -0.23 0.00 -1.11 0.00 0.00 56.01 54.67 3knl n LEU 31 Cb 0.80 0.00 0.14 0.00 0.53 0.00 0.00 43.42 44.89 3knl n LEU 31 CO 0.00 0.00 1.08 -1.22 -1.11 0.00 0.00 177.39 176.14 3knl n TYR 32 N -0.50 2.61 0.00 1.96 0.53 -1.13 -5.00 117.16 115.63 3knl n TYR 32 Ca 0.00 -2.19 0.00 0.00 -1.02 0.00 0.00 57.90 54.69 3knl n TYR 32 Cb 0.00 -0.93 0.00 0.00 -1.03 0.00 0.00 39.34 37.38 3knl n TYR 32 CO 0.00 0.00 0.00 0.41 -1.02 0.00 0.00 176.86 176.25 3knl n GLY 33 N -1.03 0.30 0.00 2.72 0.00 -1.08 -4.75 105.19 101.36 3knl n GLY 33 Ca 0.53 0.37 0.00 0.00 0.00 0.00 0.00 46.02 46.92 3knl n GLY 33 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3knl n LYS 34 N 0.00 0.00 -2.12 1.61 4.81 -1.26 0.11 118.16 121.31 3knl n LYS 34 Ca 0.00 0.00 -0.41 0.00 -0.87 0.00 0.00 58.31 57.03 3knl n LYS 34 Cb 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 35.03 35.02 3knl n LYS 34 CO 0.00 0.00 0.00 0.14 1.17 0.00 0.00 177.40 178.71 3knl s VAL 35 N 0.00 2.95 0.09 3.15 -7.23 -1.26 -1.54 120.40 116.56 3knl s VAL 35 Ca 0.00 0.79 0.07 0.00 -1.81 0.00 0.00 61.98 61.04 3knl s VAL 35 Cb 0.00 -3.51 -0.03 0.00 0.56 0.00 0.00 36.38 33.40 3knl s VAL 35 CO 0.00 0.13 -0.19 0.27 -0.31 0.00 0.00 175.10 174.99 3knl s ILE 36 N -0.01 1.56 0.23 -0.62 -4.36 -0.09 -4.90 121.20 113.01 3knl s ILE 36 Ca 0.57 -1.44 -0.05 0.00 -0.26 0.00 0.00 60.65 59.47 3knl s ILE 36 Cb -0.39 -1.42 -0.06 0.00 1.25 0.00 0.00 42.46 41.84 3knl s ILE 36 CO 0.41 -0.07 0.49 -0.54 0.24 0.00 0.00 174.94 175.47 3knl s LYS 37 N -1.78 3.65 -0.28 0.37 1.02 -1.26 -2.56 119.74 118.89 3knl s LYS 37 Ca 0.05 -0.01 -0.03 0.00 0.02 0.00 0.00 55.97 56.00 3knl s LYS 37 Cb -0.10 -2.71 0.16 0.00 -0.52 0.00 0.00 37.83 34.66 3knl s LYS 37 CO 0.03 0.31 0.55 0.50 -0.92 0.00 0.00 175.35 175.82 3knl s ARG 38 N -3.19 0.51 0.38 1.68 6.06 -1.12 -4.99 118.95 118.28 3knl s ARG 38 Ca 0.43 0.96 -0.03 0.00 -2.50 0.00 0.00 55.73 54.59 3knl s ARG 38 Cb -0.11 0.36 -0.04 0.00 0.06 0.00 0.00 34.95 35.21 3knl s ARG 38 CO 0.27 -0.55 0.64 -1.54 -2.50 0.00 0.00 175.30 171.62 3knl s SER 39 N 2.78 6.33 -0.10 -2.12 1.04 -1.26 -2.69 113.70 117.67 3knl s SER 39 Ca 0.15 0.71 -0.10 0.00 0.48 0.00 0.00 55.95 57.19 3knl s SER 39 Cb -0.15 -2.15 0.03 0.00 0.10 0.00 0.00 66.02 63.86 3knl s SER 39 CO -0.19 -0.37 0.27 -0.75 0.98 0.00 0.00 173.24 173.18 3knl s LYS 40 N -4.26 0.32 -0.23 4.02 2.20 -0.41 -4.95 119.74 116.43 3knl s LYS 40 Ca 0.44 0.38 -0.12 0.00 -0.36 0.00 0.00 55.97 56.32 3knl s LYS 40 Cb -0.10 0.15 -0.05 0.00 -1.51 0.00 0.00 37.83 36.33 3knl s LYS 40 CO 0.37 -0.04 0.21 0.15 -0.36 0.00 0.00 175.35 175.68 3knl s LYS 41 N 0.15 4.10 0.01 4.03 1.02 -1.26 0.18 119.74 127.97 3knl s LYS 41 Ca -0.00 -0.17 0.08 0.00 0.02 0.00 0.00 55.97 55.90 3knl s LYS 41 Cb -0.02 -3.53 -0.02 0.00 -0.52 0.00 0.00 37.83 33.74 3knl s LYS 41 CO 0.00 0.06 -0.26 0.71 -0.92 0.00 0.00 175.35 174.94 3knl s TYR 42 N 1.06 2.28 -0.46 3.18 1.51 0.18 -4.90 117.35 120.21 3knl s TYR 42 Ca 0.10 -0.42 -0.18 0.00 -1.01 0.00 0.00 57.07 55.56 3knl s TYR 42 Cb -0.14 -1.42 0.04 0.00 -0.11 0.00 0.00 41.96 40.33 3knl s TYR 42 CO 0.05 0.03 0.51 -0.51 -1.11 0.00 0.00 175.55 174.51 3knl s LEU 43 N -0.88 4.99 -0.14 -1.29 1.43 -1.26 0.12 118.68 121.65 3knl s LEU 43 Ca 0.10 -0.83 -0.09 0.00 -1.03 0.00 0.00 54.13 52.29 3knl s LEU 43 Cb -0.10 -2.40 -0.04 0.00 0.03 0.00 0.00 46.19 43.68 3knl s LEU 43 CO 0.00 -0.71 0.15 0.00 0.23 0.00 0.00 176.35 176.03 3knl s ALA 44 N 2.27 3.80 -0.35 4.21 0.00 0.47 -4.08 121.76 128.08 3knl s ALA 44 Ca 0.12 -0.64 -0.29 0.00 0.00 0.00 0.00 51.96 51.16 3knl s ALA 44 Cb -0.19 -2.07 -0.00 0.00 0.00 0.00 0.00 23.12 20.86 3knl s ALA 44 CO 0.12 0.44 1.48 -1.58 0.00 0.00 0.00 175.76 176.22 3knl s HIS 45 N -0.50 2.32 -0.85 0.00 2.46 -0.26 -1.22 115.29 117.24 3knl s HIS 45 Ca 0.13 0.68 -0.00 0.00 0.47 0.00 0.00 55.06 56.34 3knl s HIS 45 Cb -0.12 -4.16 0.21 0.00 -0.13 0.00 0.00 32.58 28.38 3knl s HIS 45 CO 0.02 -2.23 0.72 0.34 -2.47 0.00 0.00 174.74 171.12 3knl s ASP 46 N 4.10 5.74 0.63 9.88 3.68 0.70 -3.38 116.67 138.03 3knl s ASP 46 Ca 0.65 -3.75 0.31 0.00 2.13 0.00 0.00 52.55 51.89 3knl s ASP 46 Cb -0.17 -1.85 1.73 0.00 -1.45 0.00 0.00 42.92 41.17 3knl s ASP 46 CO 0.31 -0.16 2.04 1.55 0.13 0.00 0.00 175.17 179.04 3knl h PRO 47 N 5.89 0.00 -0.23 4.34 0.13 -1.93 -1.01 132.00 139.19 3knl h PRO 47 Ca 0.15 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.28 3knl h PRO 47 Cb 0.80 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.93 3knl h PRO 47 CO 0.83 0.00 0.00 0.39 -0.23 0.00 0.00 178.00 178.99 3knl n GLU 48 N -3.38 2.72 -3.46 0.86 1.02 -1.26 -4.95 120.64 112.19 3knl n GLU 48 Ca 0.01 -2.47 -0.15 0.00 -0.02 0.00 0.00 57.16 54.53 3knl n GLU 48 Cb 0.37 -1.56 -0.02 0.00 -0.02 0.00 0.00 31.44 30.20 3knl n GLU 48 CO 0.00 0.00 0.00 -1.91 1.18 0.00 0.00 177.13 176.40 3knl n GLU 49 N -0.31 -0.88 -0.12 3.49 4.07 -0.38 -4.74 120.64 121.76 3knl n GLU 49 Ca 0.16 -0.07 -0.17 0.00 -0.06 0.00 0.00 57.16 57.02 3knl n GLU 49 Cb 0.67 -1.13 -0.11 0.00 -0.06 0.00 0.00 31.44 30.81 3knl n GLU 49 CO 0.00 0.00 0.00 0.36 -0.06 0.00 0.00 177.13 177.43 3knl n LYS 50 N -2.54 0.60 -2.27 5.31 2.85 -1.26 -4.80 118.16 116.06 3knl n LYS 50 Ca -0.11 0.14 -0.38 0.00 -1.05 0.00 0.00 58.31 56.92 3knl n LYS 50 Cb 0.27 -1.48 -0.03 0.00 -0.65 0.00 0.00 35.03 33.14 3knl n LYS 50 CO 0.00 0.00 0.00 0.71 -0.05 0.00 0.00 177.40 178.06 3knl s TYR 51 N -2.48 1.97 0.00 5.58 1.51 -1.26 -4.95 117.35 117.72 3knl s TYR 51 Ca -0.33 0.33 0.00 0.00 -1.01 0.00 0.00 57.07 56.06 3knl s TYR 51 Cb 0.09 -4.33 0.00 0.00 -0.11 0.00 0.00 41.96 37.61 3knl s TYR 51 CO 0.55 -2.13 0.00 0.36 -1.11 0.00 0.00 175.55 173.22 3knl n LYS 52 N 9.19 1.04 -2.46 -0.62 2.85 -1.26 -4.98 118.16 121.92 3knl n LYS 52 Ca 0.18 0.00 -0.39 0.00 -1.05 0.00 0.00 58.31 57.05 3knl n LYS 52 Cb 0.50 0.00 -0.04 0.00 -0.65 0.00 0.00 35.03 34.84 3knl n LYS 52 CO 0.00 0.00 0.00 -1.17 -0.05 0.00 0.00 177.40 176.18 3knl s LEU 53 N 0.00 4.38 -0.57 -5.58 2.96 -1.26 -3.96 118.68 114.64 3knl s LEU 53 Ca 0.00 2.23 0.00 0.00 -0.22 0.00 0.00 54.13 56.14 3knl s LEU 53 Cb 0.00 -3.84 0.00 0.00 0.50 0.00 0.00 46.19 42.85 3knl s LEU 53 CO 0.00 -0.33 0.00 0.61 -1.32 0.00 0.00 176.35 175.31 3knl n GLY 54 N 0.86 0.77 3.84 7.98 0.00 -1.00 -4.77 105.19 112.87 3knl n GLY 54 Ca 0.01 -0.45 -0.38 0.00 0.00 0.00 0.00 46.02 45.21 3knl n GLY 54 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3knl s ASP 55 N -2.61 6.69 -0.16 1.61 1.11 -1.25 -2.37 116.67 119.68 3knl s ASP 55 Ca 0.00 0.82 -0.24 0.00 0.18 0.00 0.00 52.55 53.31 3knl s ASP 55 Cb 0.00 -2.20 -0.02 0.00 1.07 0.00 0.00 42.92 41.77 3knl s ASP 55 CO 0.00 0.34 0.77 -0.69 1.18 0.00 0.00 175.17 176.76 3knl s VAL 56 N -0.99 4.94 0.22 -1.27 1.01 -0.06 -0.22 120.40 124.03 3knl s VAL 56 Ca 0.21 1.51 0.00 0.00 0.00 0.00 0.00 61.98 63.70 3knl s VAL 56 Cb -0.15 -4.08 -0.04 0.00 0.00 0.00 0.00 36.38 32.11 3knl s VAL 56 CO 0.11 0.08 0.16 0.68 0.00 0.00 0.00 175.10 176.13 3knl s VAL 57 N 1.86 0.00 0.03 2.92 -7.23 0.16 -0.27 120.40 117.87 3knl s VAL 57 Ca 0.36 -1.99 0.08 0.00 -1.81 0.00 0.00 61.98 58.62 3knl s VAL 57 Cb -0.17 -2.50 -0.03 0.00 0.56 0.00 0.00 36.38 34.25 3knl s VAL 57 CO 0.13 0.00 -0.23 -1.61 -0.31 0.00 0.00 175.10 173.08 3knl s GLU 58 N -4.05 1.99 0.00 4.82 2.02 -0.93 -0.45 118.70 122.10 3knl s GLU 58 Ca 0.39 -1.01 0.03 0.00 0.02 0.00 0.00 54.97 54.40 3knl s GLU 58 Cb 0.06 -2.09 -0.01 0.00 0.10 0.00 0.00 34.13 32.19 3knl s GLU 58 CO 0.14 0.54 -0.11 0.96 0.02 0.00 0.00 175.26 176.81 3knl s ILE 59 N -0.81 0.84 -0.06 -1.63 -0.00 -0.86 0.32 121.20 119.00 3knl s ILE 59 Ca 0.12 -0.55 -0.05 0.00 -0.00 0.00 0.00 60.65 60.18 3knl s ILE 59 Cb -0.10 -0.72 -0.04 0.00 -0.00 0.00 0.00 42.46 41.60 3knl s ILE 59 CO 0.02 0.16 0.16 -0.51 -0.00 0.00 0.00 174.94 174.78 3knl s ILE 60 N -0.39 5.43 -0.46 8.37 -1.16 0.21 -2.76 121.20 130.44 3knl s ILE 60 Ca 0.03 0.00 -0.26 0.00 -0.51 0.00 0.00 60.65 59.91 3knl s ILE 60 Cb -0.05 -3.45 -0.06 0.00 0.61 0.00 0.00 42.46 39.51 3knl s ILE 60 CO -0.00 0.47 2.36 -0.70 -2.81 0.00 0.00 174.94 174.26 3knl s GLU 61 N -1.49 2.26 0.48 3.50 2.12 -0.18 -2.08 118.70 123.31 3knl s GLU 61 Ca 0.21 1.46 0.09 0.00 0.36 0.00 0.00 54.97 57.09 3knl s GLU 61 Cb -0.12 -4.55 0.04 0.00 0.26 0.00 0.00 34.13 29.76 3knl s GLU 61 CO 0.11 -3.10 0.65 -1.12 -0.54 0.00 0.00 175.26 171.27 3knl s SER 62 N 11.50 5.45 0.26 -1.70 0.01 -0.91 -4.84 113.70 123.46 3knl s SER 62 Ca 0.97 -0.58 -0.23 0.00 1.31 0.00 0.00 55.95 57.41 3knl s SER 62 Cb -0.19 -0.30 -0.09 0.00 0.21 0.00 0.00 66.02 65.66 3knl s SER 62 CO 0.27 -0.98 0.83 -0.60 0.41 0.00 0.00 173.24 173.17 3knl s ARG 63 N -4.47 4.45 0.10 12.44 3.00 -1.26 -4.48 118.95 128.72 3knl s ARG 63 Ca 0.58 1.11 -0.06 0.00 -1.00 0.00 0.00 55.73 56.36 3knl s ARG 63 Cb -0.08 -2.91 -0.04 0.00 0.00 0.00 0.00 34.95 31.91 3knl s ARG 63 CO 0.35 0.38 0.05 -2.30 0.00 0.00 0.00 175.30 173.78 3knl n PRO 64 N 0.80 0.00 0.00 5.12 -0.02 -1.26 -4.86 135.00 134.78 3knl n PRO 64 Ca -0.01 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.47 3knl n PRO 64 Cb 0.50 -0.26 0.00 0.00 -0.02 0.00 0.00 33.50 33.72 3knl n PRO 64 CO 0.00 0.00 0.00 -0.89 1.98 0.00 0.00 175.50 176.59 3knl n ILE 65 N -0.21 0.00 0.00 4.25 5.41 -0.90 -5.01 119.36 122.90 3knl n ILE 65 Ca 0.03 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.78 3knl n ILE 65 Cb 0.10 0.00 0.00 0.00 -0.71 0.00 0.00 39.64 39.03 3knl n ILE 65 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 176.55 175.01 3knl n SER 66 N -0.38 0.00 -0.74 4.38 3.41 -1.19 -4.98 113.62 114.12 3knl n SER 66 Ca 0.00 0.00 -0.07 0.00 -0.26 0.00 0.00 58.87 58.54 3knl n SER 66 Cb 0.00 0.00 -0.02 0.00 -0.26 0.00 0.00 64.21 63.93 3knl n SER 66 CO 0.00 0.00 0.00 1.17 -0.16 0.00 0.00 175.04 176.05 3knl n LYS 67 N 0.00 0.00 0.00 4.33 4.81 -1.26 0.25 118.16 126.29 3knl n LYS 67 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.44 3knl n LYS 67 Cb 0.00 -0.25 0.00 0.00 0.02 0.00 0.00 35.03 34.80 3knl n LYS 67 CO 0.00 0.00 0.00 -2.13 1.17 0.00 0.00 177.40 176.44 3knl n ARG 68 N 1.39 0.00 -3.97 1.64 3.00 -1.26 -5.05 116.66 112.41 3knl n ARG 68 Ca 0.11 0.00 -0.31 0.00 -0.00 0.00 0.00 57.85 57.65 3knl n ARG 68 Cb 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 32.46 32.32 3knl n ARG 68 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.63 177.84 3knl s LYS 69 N -0.78 1.46 -0.05 -0.14 2.20 0.71 -4.27 119.74 118.87 3knl s LYS 69 Ca 0.00 -1.90 0.07 0.00 -0.36 0.00 0.00 55.97 53.77 3knl s LYS 69 Cb 0.00 -3.07 0.10 0.00 -1.51 0.00 0.00 37.83 33.35 3knl s LYS 69 CO 0.00 -0.97 0.97 0.54 -0.36 0.00 0.00 175.35 175.53 3knl n ARG 70 N 4.13 1.28 -4.21 4.03 3.00 -1.26 -2.11 116.66 121.52 3knl n ARG 70 Ca 0.04 -1.61 -0.17 0.00 -0.01 0.00 0.00 57.85 56.10 3knl n ARG 70 Cb 0.40 -0.99 -0.14 0.00 0.00 0.00 0.00 32.46 31.73 3knl n ARG 70 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.63 177.57 3knl s PHE 71 N -1.29 0.56 0.04 -1.55 2.99 -1.26 -2.15 117.98 115.33 3knl s PHE 71 Ca 0.11 -0.11 0.05 0.00 0.00 0.00 0.00 56.93 56.98 3knl s PHE 71 Cb 0.10 -0.36 -0.04 0.00 0.00 0.00 0.00 43.02 42.72 3knl s PHE 71 CO 0.01 -0.01 -0.09 1.03 -0.00 0.00 0.00 175.22 176.16 3knl s ARG 72 N -0.18 2.38 0.26 0.44 0.52 -0.89 -1.10 118.95 120.38 3knl s ARG 72 Ca 0.02 -0.85 -0.30 0.00 -0.52 0.00 0.00 55.73 54.09 3knl s ARG 72 Cb -0.03 -2.41 -0.10 0.00 0.52 0.00 0.00 34.95 32.93 3knl s ARG 72 CO -0.00 0.56 1.42 0.08 0.02 0.00 0.00 175.30 177.38 3knl s VAL 73 N -1.07 2.69 -0.09 3.52 1.01 -1.22 -0.62 120.40 124.63 3knl s VAL 73 Ca 0.19 0.59 -0.06 0.00 0.00 0.00 0.00 61.98 62.70 3knl s VAL 73 Cb -0.11 -3.38 -0.02 0.00 0.00 0.00 0.00 36.38 32.87 3knl s VAL 73 CO 0.10 0.10 -0.11 0.25 0.00 0.00 0.00 175.10 175.44 3knl h LEU 74 N 4.86 0.00 -7.00 3.92 7.12 0.49 -3.44 115.31 121.25 3knl h LEU 74 Ca -0.46 0.00 -0.03 0.00 0.13 0.00 0.00 57.88 57.52 3knl h LEU 74 Cb 1.22 0.00 -0.19 0.00 -0.53 0.00 0.00 40.66 41.15 3knl h LEU 74 CO 0.76 0.47 0.26 0.00 -0.13 0.00 0.00 178.44 179.81 3knl s ARG 75 N -1.77 0.98 0.10 1.25 1.70 -1.12 -4.98 118.95 115.11 3knl s ARG 75 Ca -0.09 0.20 -0.31 0.00 -0.47 0.00 0.00 55.73 55.06 3knl s ARG 75 Cb 0.01 0.46 -0.07 0.00 -0.57 0.00 0.00 34.95 34.78 3knl s ARG 75 CO 0.13 -0.31 1.29 -1.17 -1.08 0.00 0.00 175.30 174.16 3knl s LEU 76 N -1.25 4.38 0.00 -1.89 2.96 -1.26 -2.18 118.68 119.44 3knl s LEU 76 Ca -0.09 2.18 0.16 0.00 -0.22 0.00 0.00 54.13 56.16 3knl s LEU 76 Cb -0.00 -3.58 -0.02 0.00 0.50 0.00 0.00 46.19 43.08 3knl s LEU 76 CO 0.07 -0.55 0.83 0.52 -1.32 0.00 0.00 176.35 175.90 3knl n VAL 77 N 3.80 0.00 0.00 1.68 0.31 0.63 -4.96 118.33 119.79 3knl n VAL 77 Ca 0.10 -0.31 0.00 0.00 -0.01 0.00 0.00 64.34 64.12 3knl n VAL 77 Cb 0.44 1.17 0.00 0.00 -0.91 0.00 0.00 33.84 34.54 3knl n VAL 77 CO 0.00 0.00 0.00 1.21 -1.32 0.00 0.00 176.83 176.72 3knl n GLU 78 N -0.28 0.00 -4.48 5.55 2.13 -1.12 -4.96 120.64 117.48 3knl n GLU 78 Ca 0.06 0.00 -0.23 0.00 0.66 0.00 0.00 57.16 57.65 3knl n GLU 78 Cb 0.32 0.00 -0.11 0.00 0.27 0.00 0.00 31.44 31.93 3knl n GLU 78 CO 0.00 0.00 0.00 0.45 -0.41 0.00 0.00 177.13 177.17 3knl s SER 79 N 0.00 2.83 0.00 4.31 0.15 -1.26 -0.88 113.70 118.85 3knl s SER 79 Ca 0.00 -1.31 0.00 0.00 0.70 0.00 0.00 55.95 55.34 3knl s SER 79 Cb 0.00 -0.18 0.00 0.00 -1.71 0.00 0.00 66.02 64.13 3knl s SER 79 CO 0.00 -0.48 0.00 0.61 1.20 0.00 0.00 173.24 174.57 3knl n GLY 80 N -0.71 2.23 2.62 9.45 0.00 -1.21 -4.91 105.19 112.66 3knl n GLY 80 Ca -0.04 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.79 3knl n GLY 80 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3knl n ARG 81 N -2.00 1.83 0.21 1.61 5.12 -1.00 -4.47 116.66 117.96 3knl n ARG 81 Ca 0.00 -1.31 0.14 0.00 -1.93 0.00 0.00 57.85 54.75 3knl n ARG 81 Cb 0.00 -2.36 0.44 0.00 -1.16 0.00 0.00 32.46 29.37 3knl n ARG 81 CO 0.00 0.00 0.00 0.52 -1.93 0.00 0.00 177.63 176.22 3knl h MET 82 N 6.34 0.00 -0.81 5.56 2.86 -1.93 -2.95 114.93 124.00 3knl h MET 82 Ca 0.42 0.00 0.06 0.00 -2.06 0.00 0.00 59.70 58.12 3knl h MET 82 Cb 0.18 0.00 -0.06 0.00 0.06 0.00 0.00 31.60 31.79 3knl h MET 82 CO 1.33 0.00 0.50 0.38 1.06 0.00 0.00 176.91 180.18 3knl h ASP 83 N 0.00 0.79 0.21 1.22 2.03 -1.96 0.62 116.42 119.34 3knl h ASP 83 Ca 0.00 0.01 -0.01 0.00 -0.73 0.00 0.00 57.03 56.30 3knl h ASP 83 Cb 0.69 -0.15 0.00 0.00 -0.83 0.00 0.00 39.33 39.04 3knl h ASP 83 CO 0.00 0.51 -0.10 -0.07 -1.03 0.00 0.00 179.24 178.55 3knl h LEU 84 N 0.93 -0.24 -1.90 0.15 3.38 -1.90 -1.19 115.31 114.54 3knl h LEU 84 Ca 0.35 -0.09 0.15 0.00 0.09 0.00 0.00 57.88 58.38 3knl h LEU 84 Cb 0.14 0.06 -0.02 0.00 0.09 0.00 0.00 40.66 40.93 3knl h LEU 84 CO -0.16 -0.06 0.53 0.58 0.09 0.00 0.00 178.44 179.41 3knl h VAL 85 N -0.41 0.36 -0.10 1.22 2.07 -1.32 0.57 116.25 118.64 3knl h VAL 85 Ca -0.03 0.00 -0.06 0.00 0.82 0.00 0.00 66.70 67.43 3knl h VAL 85 Cb 0.32 0.58 -0.00 0.00 -1.52 0.00 0.00 31.29 30.67 3knl h VAL 85 CO 0.05 0.00 -0.16 -0.33 0.02 0.00 0.00 177.57 177.14 3knl h GLU 86 N 0.00 0.29 -0.03 1.57 4.39 0.30 -0.35 114.58 120.75 3knl h GLU 86 Ca 0.24 -0.18 0.01 0.00 0.34 0.00 0.00 59.36 59.77 3knl h GLU 86 Cb 1.30 0.02 -0.02 0.00 -0.10 0.00 0.00 28.75 29.95 3knl h GLU 86 CO -0.00 0.75 -0.16 0.87 -1.16 0.00 0.00 179.01 179.32 3knl h LYS 87 N -0.14 -0.17 -0.76 2.33 1.79 0.70 -1.08 116.57 119.24 3knl h LYS 87 Ca 0.01 0.01 0.16 0.00 -2.18 0.00 0.00 60.65 58.65 3knl h LYS 87 Cb 0.73 0.04 -0.14 0.00 -1.58 0.00 0.00 32.23 31.27 3knl h LYS 87 CO 0.04 -0.11 -0.16 -0.92 -1.08 0.00 0.00 179.45 177.22 3knl h TYR 88 N -0.17 -0.35 0.00 -1.35 3.20 -1.46 -1.30 116.97 115.53 3knl h TYR 88 Ca 0.01 0.07 0.00 0.00 3.14 0.00 0.00 58.73 61.94 3knl h TYR 88 Cb 0.20 0.27 0.00 0.00 1.54 0.00 0.00 36.73 38.74 3knl h TYR 88 CO -0.47 -0.32 0.00 1.28 -1.64 0.00 0.00 178.16 177.01 3knl n LEU 89 N -5.48 0.00 -0.03 2.82 4.77 -0.14 -2.78 117.00 116.15 3knl n LEU 89 Ca 0.11 0.00 -0.05 0.00 -0.03 0.00 0.00 56.01 56.04 3knl n LEU 89 Cb 0.40 0.00 -0.03 0.00 -2.33 0.00 0.00 43.42 41.46 3knl n LEU 89 CO -0.00 0.00 -0.73 -0.38 -1.33 0.00 0.00 177.39 174.95 3knl n ILE 90 N -0.66 0.40 0.29 -0.08 2.08 -0.51 -4.14 119.36 116.74 3knl n ILE 90 Ca 0.06 -0.16 0.13 0.00 0.56 0.00 0.00 62.75 63.35 3knl n ILE 90 Cb 0.03 -0.75 0.84 0.00 -0.75 0.00 0.00 39.64 39.01 3knl n ILE 90 CO 0.00 0.00 0.00 -0.09 0.56 0.00 0.00 176.55 177.02 3knl h ARG 91 N 0.00 0.00 -0.00 0.38 2.43 -1.46 1.49 114.38 117.22 3knl h ARG 91 Ca -0.16 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.01 3knl h ARG 91 Cb 1.25 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.80 3knl h ARG 91 CO -0.02 0.02 -0.17 -2.13 -1.51 0.00 0.00 179.97 176.16 3knl n ARG 92 N -3.96 0.61 -0.07 0.20 0.63 -1.12 -3.52 116.66 109.44 3knl n ARG 92 Ca -0.03 -0.25 -0.06 0.00 -0.92 0.00 0.00 57.85 56.59 3knl n ARG 92 Cb 0.10 -1.49 -0.15 0.00 0.45 0.00 0.00 32.46 31.36 3knl n ARG 92 CO 0.00 0.00 0.00 1.04 -2.51 0.00 0.00 177.63 176.16 3knl n GLN 93 N -0.97 0.67 -0.03 -0.14 1.13 0.49 -4.30 117.38 114.23 3knl n GLN 93 Ca 0.13 0.01 -0.12 0.00 -1.94 0.00 0.00 57.00 55.08 3knl n GLN 93 Cb 0.30 -1.57 -0.06 0.00 0.11 0.00 0.00 30.24 29.02 3knl n GLN 93 CO 0.00 0.00 0.00 -0.91 -1.44 0.00 0.00 177.06 174.71 3knl h ASN 94 N 0.00 0.19 -1.03 1.08 2.35 -1.15 -2.88 115.58 114.13 3knl h ASN 94 Ca -0.41 -0.22 0.38 0.00 -0.55 0.00 0.00 56.30 55.50 3knl h ASN 94 Cb 1.98 -0.05 -0.13 0.00 0.05 0.00 0.00 38.32 40.17 3knl h ASN 94 CO 0.03 0.36 0.64 -1.22 -1.65 0.00 0.00 177.43 175.59 3knl n TYR 95 N -4.86 0.70 -0.35 1.19 4.01 -1.25 0.17 117.16 116.78 3knl n TYR 95 Ca -0.05 0.71 0.09 0.00 -0.16 0.00 0.00 57.90 58.49 3knl n TYR 95 Cb 0.15 -1.12 0.27 0.00 -0.31 0.00 0.00 39.34 38.33 3knl n TYR 95 CO 0.00 0.00 0.00 1.49 -0.46 0.00 0.00 176.86 177.89 3knl h GLU 96 N 0.00 0.81 -0.02 -0.72 4.81 -1.73 -1.14 114.58 116.59 3knl h GLU 96 Ca 0.72 -0.05 0.00 0.00 -0.13 0.00 0.00 59.36 59.90 3knl h GLU 96 Cb 2.18 -0.18 0.00 0.00 0.63 0.00 0.00 28.75 31.38 3knl h GLU 96 CO -0.46 0.54 -0.07 0.43 -0.73 0.00 0.00 179.01 178.71 3knl n SER 97 N -4.72 1.63 -1.20 1.04 7.64 0.46 -4.12 113.62 114.33 3knl n SER 97 Ca 0.20 -1.44 0.08 0.00 1.01 0.00 0.00 58.87 58.72 3knl n SER 97 Cb 0.46 0.05 0.27 0.00 -1.01 0.00 0.00 64.21 63.98 3knl n SER 97 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 3knl n LEU 98 N 0.16 3.51 0.00 -3.43 4.77 -0.43 -4.91 117.00 116.66 3knl n LEU 98 Ca 0.17 -1.76 0.00 0.00 -0.03 0.00 0.00 56.01 54.38 3knl n LEU 98 Cb 0.39 -0.45 0.00 0.00 -2.33 0.00 0.00 43.42 41.03 3knl n LEU 98 CO 0.19 0.72 0.00 -1.54 -1.33 0.00 0.00 177.39 175.43 3knl n SER 99 N 1.03 0.00 -2.73 -1.43 3.41 -1.25 -5.07 113.62 107.58 3knl n SER 99 Ca 0.20 0.00 -0.09 0.00 -0.26 0.00 0.00 58.87 58.73 3knl n SER 99 Cb 0.61 0.00 0.09 0.00 -0.26 0.00 0.00 64.21 64.65 3knl n SER 99 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 3knl n LYS 100 N 0.00 1.14 0.00 4.33 5.02 -1.26 -5.17 118.16 122.22 3knl n LYS 100 Ca 0.00 -2.23 0.00 0.00 -2.02 0.00 0.00 58.31 54.06 3knl n LYS 100 Cb 0.00 -0.58 0.00 0.00 -0.02 0.00 0.00 35.03 34.43 3knl n LYS 100 CO 0.00 0.00 0.00 -2.13 -0.52 0.00 0.00 177.40 174.75