#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wdg s ILE 4 N 0.00 5.18 -0.06 -0.18 1.01 -1.21 -3.04 121.20 122.90 2wdg s ILE 4 Ca 0.00 0.61 0.05 0.00 0.00 0.00 0.00 60.65 61.31 2wdg s ILE 4 Cb 0.00 -3.61 -0.00 0.00 0.01 0.00 0.00 42.46 38.85 2wdg s ILE 4 CO 0.00 0.56 -0.22 -0.60 0.00 0.00 0.00 174.94 174.69 2wdg s ARG 5 N -1.14 2.35 -0.09 2.79 3.52 0.50 -2.97 118.95 123.90 2wdg s ARG 5 Ca 0.22 -0.78 0.02 0.00 -0.13 0.00 0.00 55.73 55.06 2wdg s ARG 5 Cb -0.15 -1.95 0.01 0.00 -1.56 0.00 0.00 34.95 31.30 2wdg s ARG 5 CO 0.11 0.28 -0.16 0.96 -0.81 0.00 0.00 175.30 175.68 2wdg s ILE 6 N 0.04 1.50 -0.19 4.11 -4.36 -1.14 0.73 121.20 121.89 2wdg s ILE 6 Ca -0.07 -0.67 -0.08 0.00 -0.26 0.00 0.00 60.65 59.57 2wdg s ILE 6 Cb -0.14 -1.35 -0.04 0.00 1.25 0.00 0.00 42.46 42.17 2wdg s ILE 6 CO 0.04 0.44 0.08 -0.54 0.24 0.00 0.00 174.94 175.20 2wdg s LYS 7 N 0.77 4.01 -0.12 0.37 -0.14 0.56 -2.93 119.74 122.26 2wdg s LYS 7 Ca -0.11 -0.32 0.03 0.00 -1.36 0.00 0.00 55.97 54.21 2wdg s LYS 7 Cb -0.16 -3.29 0.01 0.00 -1.68 0.00 0.00 37.83 32.71 2wdg s LYS 7 CO 0.02 0.24 -0.21 -0.51 -0.76 0.00 0.00 175.35 174.12 2wdg s LEU 8 N 0.48 2.04 0.00 3.17 1.43 0.24 0.37 118.68 126.42 2wdg s LEU 8 Ca 0.04 -0.56 0.00 0.00 -1.03 0.00 0.00 54.13 52.59 2wdg s LEU 8 Cb -0.12 -1.37 0.00 0.00 0.03 0.00 0.00 46.19 44.73 2wdg s LEU 8 CO 0.00 0.09 0.00 0.54 0.23 0.00 0.00 176.35 177.22 2wdg n ARG 9 N 3.91 1.28 0.00 1.70 1.74 -1.16 -0.01 116.66 124.12 2wdg n ARG 9 Ca -0.20 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 56.88 2wdg n ARG 9 Cb 0.52 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.96 2wdg n ARG 9 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2wdg n GLY 10 N 1.65 0.55 0.14 -0.13 0.00 -1.25 -3.06 105.19 103.07 2wdg n GLY 10 Ca 0.00 -2.19 -0.01 0.00 0.00 0.00 0.00 46.02 43.82 2wdg n GLY 10 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 2wdg n PHE 11 N 1.16 0.00 -2.66 1.61 0.99 -1.26 -3.05 117.46 114.25 2wdg n PHE 11 Ca 0.00 0.00 -0.42 0.00 -0.00 0.00 0.00 57.45 57.03 2wdg n PHE 11 Cb 0.00 -0.04 -0.03 0.00 -1.00 0.00 0.00 39.48 38.42 2wdg n PHE 11 CO 0.00 0.00 0.00 0.34 -0.00 0.00 0.00 176.76 177.10 2wdg s ASP 12 N -4.23 7.21 0.00 4.37 3.68 -1.26 -4.63 116.67 121.81 2wdg s ASP 12 Ca -0.01 1.56 0.00 0.00 2.13 0.00 0.00 52.55 56.22 2wdg s ASP 12 Cb 0.00 -2.56 0.00 0.00 -1.45 0.00 0.00 42.92 38.92 2wdg s ASP 12 CO 0.02 -0.48 0.63 0.00 0.13 0.00 0.00 175.17 175.47 2wdg n HIS 13 N 5.11 0.00 -0.02 -5.34 1.44 -1.26 -3.01 115.22 112.14 2wdg n HIS 13 Ca 0.09 0.00 -0.05 0.00 -2.01 0.00 0.00 57.72 55.75 2wdg n HIS 13 Cb 0.48 -0.03 -0.02 0.00 0.12 0.00 0.00 29.99 30.54 2wdg n HIS 13 CO 0.00 0.00 0.00 1.63 -2.81 0.00 0.00 176.34 175.16 2wdg n LYS 14 N -0.25 0.11 0.00 -1.40 5.02 -1.26 -3.87 118.16 116.50 2wdg n LYS 14 Ca 0.00 0.05 0.06 0.00 -2.02 0.00 0.00 58.31 56.40 2wdg n LYS 14 Cb 0.08 -0.68 0.32 0.00 -0.02 0.00 0.00 35.03 34.73 2wdg n LYS 14 CO 0.00 0.00 0.00 0.25 -0.52 0.00 0.00 177.40 177.13 2wdg n THR 15 N -3.30 0.79 0.14 -0.18 -2.24 -1.22 -1.43 114.28 106.83 2wdg n THR 15 Ca -0.09 0.20 0.05 0.00 -2.27 0.00 0.00 64.05 61.94 2wdg n THR 15 Cb 0.49 -0.98 -0.07 0.00 -2.10 0.00 0.00 70.33 67.68 2wdg n THR 15 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 2wdg n LEU 16 N -1.35 0.14 0.09 3.22 -0.00 -1.16 -3.94 117.00 113.99 2wdg n LEU 16 Ca 0.05 -0.15 0.13 0.00 -0.00 0.00 0.00 56.01 56.04 2wdg n LEU 16 Cb 0.12 0.00 0.31 0.00 -0.00 0.00 0.00 43.42 43.85 2wdg n LEU 16 CO 0.11 0.03 0.67 -0.67 -0.00 0.00 0.00 177.39 177.53 2wdg n ASP 17 N -1.67 0.77 -0.04 1.96 2.03 -0.51 -2.91 116.55 116.18 2wdg n ASP 17 Ca -0.01 0.39 -0.02 0.00 0.52 0.00 0.00 54.79 55.67 2wdg n ASP 17 Cb 0.23 -0.40 -0.09 0.00 -0.72 0.00 0.00 41.12 40.14 2wdg n ASP 17 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2wdg n ALA 18 N -1.80 1.95 0.49 -1.67 0.00 -1.02 -3.90 120.51 114.56 2wdg n ALA 18 Ca 0.05 -0.62 0.13 0.00 0.00 0.00 0.00 53.44 52.99 2wdg n ALA 18 Cb 0.43 -0.14 0.33 0.00 0.00 0.00 0.00 19.45 20.07 2wdg n ALA 18 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 2wdg h SER 19 N 0.00 0.00 0.74 0.00 4.64 -1.68 -0.89 113.55 116.37 2wdg h SER 19 Ca -0.21 -0.00 -0.03 0.00 -0.47 0.00 0.00 61.79 61.08 2wdg h SER 19 Cb 1.35 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.44 2wdg h SER 19 CO 0.01 0.00 -1.28 0.00 -0.87 0.00 0.00 176.83 174.70 2wdg n ALA 20 N -1.89 2.49 1.07 5.18 0.00 -1.14 -3.39 120.51 122.82 2wdg n ALA 20 Ca 0.05 -0.34 0.12 0.00 0.00 0.00 0.00 53.44 53.26 2wdg n ALA 20 Cb 0.46 -1.00 0.10 0.00 0.00 0.00 0.00 19.45 19.01 2wdg n ALA 20 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 2wdg n GLN 21 N -2.62 0.94 -0.09 0.00 7.27 -1.11 -4.23 117.38 117.54 2wdg n GLN 21 Ca -0.03 -0.72 -0.18 0.00 0.07 0.00 0.00 57.00 56.14 2wdg n GLN 21 Cb 0.60 -1.48 -0.11 0.00 2.41 0.00 0.00 30.24 31.65 2wdg n GLN 21 CO 0.00 0.00 0.00 -0.22 0.07 0.00 0.00 177.06 176.91 2wdg h LYS 22 N 1.77 0.00 -2.09 3.69 3.11 -1.24 -3.36 116.57 118.45 2wdg h LYS 22 Ca 0.00 0.00 -0.05 0.00 -2.81 0.00 0.00 60.65 57.79 2wdg h LYS 22 Cb 0.65 0.00 -0.02 0.00 -1.00 0.00 0.00 32.23 31.86 2wdg h LYS 22 CO 0.00 0.94 -0.06 -0.89 -2.81 0.00 0.00 179.45 176.63 2wdg n ILE 23 N -4.50 1.76 -0.27 2.00 5.41 -1.22 -1.92 119.36 120.63 2wdg n ILE 23 Ca -0.24 -0.64 0.00 0.00 1.00 0.00 0.00 62.75 62.88 2wdg n ILE 23 Cb 0.59 -1.55 0.00 0.00 -0.71 0.00 0.00 39.64 37.97 2wdg n ILE 23 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 176.55 177.07 2wdg n VAL 24 N 1.97 0.00 0.00 1.39 0.31 -1.26 -4.72 118.33 116.02 2wdg n VAL 24 Ca 0.11 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.44 2wdg n VAL 24 Cb 0.48 0.86 0.00 0.00 -0.91 0.00 0.00 33.84 34.28 2wdg n VAL 24 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 2wdg n GLU 25 N 0.00 2.41 -0.70 5.55 1.02 -0.81 -3.83 120.64 124.28 2wdg n GLU 25 Ca 0.00 0.00 0.09 0.00 -0.02 0.00 0.00 57.16 57.23 2wdg n GLU 25 Cb 0.02 -0.98 0.38 0.00 -0.02 0.00 0.00 31.44 30.83 2wdg n GLU 25 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2wdg n ALA 26 N -1.75 3.29 0.00 0.62 0.00 -1.09 -3.59 120.51 117.98 2wdg n ALA 26 Ca 0.00 -1.68 0.00 0.00 0.00 0.00 0.00 53.44 51.76 2wdg n ALA 26 Cb 0.29 -1.05 0.00 0.00 0.00 0.00 0.00 19.45 18.69 2wdg n ALA 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2wdg n ALA 27 N 1.06 1.47 0.04 0.00 0.00 -1.26 -4.46 120.51 117.36 2wdg n ALA 27 Ca 0.27 0.00 -0.07 0.00 0.00 0.00 0.00 53.44 53.64 2wdg n ALA 27 Cb 0.97 0.12 0.10 0.00 0.00 0.00 0.00 19.45 20.64 2wdg n ALA 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2wdg h ARG 28 N 0.00 0.40 -0.40 0.00 3.08 -1.70 0.24 114.38 116.00 2wdg h ARG 28 Ca 0.00 -0.25 -0.16 0.00 0.07 0.00 0.00 59.98 59.64 2wdg h ARG 28 Cb 0.47 0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.54 2wdg h ARG 28 CO 0.00 0.85 -0.36 -0.09 -1.07 0.00 0.00 179.97 179.30 2wdg h ARG 29 N 0.31 0.95 0.00 0.04 2.43 -1.84 -3.24 114.38 113.03 2wdg h ARG 29 Ca 0.00 -0.49 0.00 0.00 -0.81 0.00 0.00 59.98 58.69 2wdg h ARG 29 Cb 1.07 0.01 0.00 0.00 -0.42 0.00 0.00 29.97 30.63 2wdg h ARG 29 CO 0.10 1.15 -0.77 0.66 -1.51 0.00 0.00 179.97 179.59 2wdg h SER 30 N 0.78 0.00 -4.24 -3.80 4.64 -1.75 -3.48 113.55 105.70 2wdg h SER 30 Ca 0.07 -0.18 -0.50 0.00 -0.47 0.00 0.00 61.79 60.71 2wdg h SER 30 Cb 0.95 0.00 -0.13 0.00 -0.31 0.00 0.00 62.40 62.91 2wdg h SER 30 CO 0.09 0.09 -0.52 -0.83 -0.87 0.00 0.00 176.83 174.79 2wdg s GLY 31 N -3.84 2.42 0.00 -0.77 0.00 0.83 -3.64 107.32 102.31 2wdg s GLY 31 Ca 0.04 -1.57 0.00 0.00 0.00 0.00 0.00 44.72 43.19 2wdg s GLY 31 CO 0.75 -1.68 0.14 0.00 0.00 0.00 0.00 173.10 172.31 2wdg n ALA 32 N -0.76 0.00 -3.19 3.20 0.00 -1.26 -4.53 120.51 113.96 2wdg n ALA 32 Ca -0.01 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.31 2wdg n ALA 32 Cb 0.64 0.03 -0.09 0.00 0.00 0.00 0.00 19.45 20.04 2wdg n ALA 32 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 2wdg s GLN 33 N -0.29 0.62 -0.10 0.00 -0.21 -1.26 -4.83 119.66 113.58 2wdg s GLN 33 Ca 0.00 -0.26 0.03 0.00 0.02 0.00 0.00 55.36 55.15 2wdg s GLN 33 Cb 0.00 0.27 -0.01 0.00 1.00 0.00 0.00 33.01 34.27 2wdg s GLN 33 CO 0.00 -0.16 -0.21 0.08 -2.12 0.00 0.00 175.29 172.88 2wdg s VAL 34 N -1.37 2.36 0.03 1.09 1.01 -1.26 -0.59 120.40 121.67 2wdg s VAL 34 Ca -0.14 -0.92 -0.30 0.00 0.00 0.00 0.00 61.98 60.62 2wdg s VAL 34 Cb -0.06 -1.93 -0.06 0.00 0.00 0.00 0.00 36.38 34.33 2wdg s VAL 34 CO 0.03 0.55 1.44 -0.94 0.00 0.00 0.00 175.10 176.19 2wdg s SER 35 N 0.24 6.80 0.44 3.32 1.04 0.14 -4.93 113.70 120.75 2wdg s SER 35 Ca -0.14 2.22 -0.13 0.00 0.48 0.00 0.00 55.95 58.37 2wdg s SER 35 Cb -0.17 -2.57 -0.11 0.00 0.10 0.00 0.00 66.02 63.27 2wdg s SER 35 CO 0.07 -0.74 -0.18 0.61 0.98 0.00 0.00 173.24 173.99 2wdg n GLY 36 N 3.68 -2.61 3.65 7.32 0.00 -1.26 -3.94 105.19 112.03 2wdg n GLY 36 Ca 0.13 -0.21 -0.43 0.00 0.00 0.00 0.00 46.02 45.51 2wdg n GLY 36 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 2wdg n PRO 37 N 1.26 2.71 -4.19 1.61 -0.02 -1.26 -4.77 135.00 130.33 2wdg n PRO 37 Ca 0.05 0.97 -0.34 0.00 -2.02 0.00 0.00 63.50 62.15 2wdg n PRO 37 Cb 0.37 -3.02 -0.13 0.00 -0.02 0.00 0.00 33.50 30.70 2wdg n PRO 37 CO 0.00 0.00 0.00 0.96 1.98 0.00 0.00 175.50 178.44 2wdg s ILE 38 N 4.98 3.76 -0.31 4.25 -4.36 0.21 -4.97 121.20 124.76 2wdg s ILE 38 Ca 0.91 -0.39 -0.16 0.00 -0.26 0.00 0.00 60.65 60.76 2wdg s ILE 38 Cb -0.44 -2.68 -0.02 0.00 1.25 0.00 0.00 42.46 40.57 2wdg s ILE 38 CO 0.42 0.45 0.40 -2.16 0.24 0.00 0.00 174.94 174.29 2wdg s PRO 39 N 0.87 3.80 0.90 0.37 0.04 -1.26 0.99 135.00 140.70 2wdg s PRO 39 Ca -0.00 -0.14 -0.14 0.00 0.04 0.00 0.00 61.00 60.76 2wdg s PRO 39 Cb -0.14 -3.73 0.16 0.00 0.04 0.00 0.00 34.50 30.82 2wdg s PRO 39 CO 0.02 -0.43 1.25 -0.48 0.04 0.00 0.00 177.00 177.40 2wdg s LEU 40 N 2.12 2.68 0.10 -3.56 2.34 -1.21 -4.95 118.68 116.20 2wdg s LEU 40 Ca 0.15 0.38 -0.36 0.00 0.06 0.00 0.00 54.13 54.36 2wdg s LEU 40 Cb -0.16 -2.59 -0.17 0.00 -0.56 0.00 0.00 46.19 42.72 2wdg s LEU 40 CO 0.11 -2.41 1.30 -0.81 -1.06 0.00 0.00 176.35 173.48 2wdg n PRO 41 N -3.56 1.14 -2.63 1.48 -0.04 -1.26 -4.51 135.00 125.62 2wdg n PRO 41 Ca 0.13 0.41 -0.43 0.00 -0.04 0.00 0.00 63.50 63.57 2wdg n PRO 41 Cb 0.60 -2.02 -0.01 0.00 -0.04 0.00 0.00 33.50 32.03 2wdg n PRO 41 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 2wdg s THR 42 N 0.33 4.19 -0.16 0.52 2.01 -1.26 -4.42 115.64 116.85 2wdg s THR 42 Ca 0.82 -1.72 -0.37 0.00 0.31 0.00 0.00 61.69 60.73 2wdg s THR 42 Cb -0.94 -5.12 -0.14 0.00 0.01 0.00 0.00 72.50 66.31 2wdg s THR 42 CO 0.48 -1.95 1.77 0.54 -0.69 0.00 0.00 174.62 174.77 2wdg n ARG 43 N 8.17 1.60 -3.85 4.92 5.12 -1.21 -4.79 116.66 126.62 2wdg n ARG 43 Ca 0.43 0.59 -0.34 0.00 -1.93 0.00 0.00 57.85 56.60 2wdg n ARG 43 Cb 0.47 -2.34 -0.05 0.00 -1.16 0.00 0.00 32.46 29.38 2wdg n ARG 43 CO 0.00 0.00 0.00 0.08 -1.93 0.00 0.00 177.63 175.78 2wdg s VAL 44 N 3.44 5.38 -0.50 1.55 1.01 -1.26 -1.94 120.40 128.08 2wdg s VAL 44 Ca 0.94 -0.05 0.03 0.00 0.00 0.00 0.00 61.98 62.90 2wdg s VAL 44 Cb -0.90 -3.55 0.15 0.00 0.00 0.00 0.00 36.38 32.08 2wdg s VAL 44 CO 0.58 0.32 0.31 -0.60 0.00 0.00 0.00 175.10 175.71 2wdg s ARG 45 N -1.93 1.54 0.42 2.72 3.00 -1.23 -4.96 118.95 118.50 2wdg s ARG 45 Ca 0.28 -2.36 0.00 0.00 -1.00 0.00 0.00 55.73 52.66 2wdg s ARG 45 Cb -0.13 -2.51 -0.01 0.00 0.00 0.00 0.00 34.95 32.30 2wdg s ARG 45 CO 0.18 -1.22 0.64 1.03 0.00 0.00 0.00 175.30 175.93 2wdg s ARG 46 N -0.13 3.22 -0.29 5.12 0.52 -1.26 -0.33 118.95 125.80 2wdg s ARG 46 Ca 0.21 -0.40 -0.15 0.00 -0.52 0.00 0.00 55.73 54.87 2wdg s ARG 46 Cb -0.16 -2.58 0.15 0.00 0.52 0.00 0.00 34.95 32.88 2wdg s ARG 46 CO -0.06 -0.14 0.94 -0.59 0.02 0.00 0.00 175.30 175.47 2wdg s PHE 47 N -2.49 -0.69 0.20 -0.53 -0.12 -0.95 -4.96 117.98 108.44 2wdg s PHE 47 Ca 0.46 1.29 -0.05 0.00 -0.05 0.00 0.00 56.93 58.58 2wdg s PHE 47 Cb -0.10 0.41 -0.06 0.00 -0.63 0.00 0.00 43.02 42.65 2wdg s PHE 47 CO 0.38 -0.34 0.45 0.99 -0.05 0.00 0.00 175.22 176.65 2wdg s THR 48 N 1.83 5.10 0.07 -4.49 2.01 -1.26 -3.07 115.64 115.82 2wdg s THR 48 Ca -0.07 0.05 -0.03 0.00 0.31 0.00 0.00 61.69 61.95 2wdg s THR 48 Cb -0.05 -3.67 -0.03 0.00 0.01 0.00 0.00 72.50 68.76 2wdg s THR 48 CO -0.16 -0.10 0.04 0.54 -0.69 0.00 0.00 174.62 174.25 2wdg s VAL 49 N -1.82 0.19 -0.50 3.82 0.11 -0.96 -4.99 120.40 116.25 2wdg s VAL 49 Ca 0.42 -1.63 -0.16 0.00 -2.93 0.00 0.00 61.98 57.69 2wdg s VAL 49 Cb -0.11 -1.50 0.10 0.00 -1.53 0.00 0.00 36.38 33.33 2wdg s VAL 49 CO 0.26 -0.86 0.44 0.27 -3.33 0.00 0.00 175.10 171.88 2wdg s ILE 50 N -3.91 5.22 0.00 7.04 -0.00 -1.26 -2.19 121.20 126.10 2wdg s ILE 50 Ca 0.08 -1.27 0.00 0.00 -0.00 0.00 0.00 60.65 59.46 2wdg s ILE 50 Cb 0.07 -4.22 0.00 0.00 -0.00 0.00 0.00 42.46 38.31 2wdg s ILE 50 CO -0.09 -0.71 0.28 0.54 -0.00 0.00 0.00 174.94 174.95 2wdg n ARG 51 N 5.22 0.00 -1.49 0.37 1.74 -1.26 -4.62 116.66 116.62 2wdg n ARG 51 Ca -0.13 0.28 -0.38 0.00 -0.77 0.00 0.00 57.85 56.85 2wdg n ARG 51 Cb 0.42 -0.53 0.05 0.00 -1.02 0.00 0.00 32.46 31.37 2wdg n ARG 51 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2wdg n GLY 52 N -0.78 -1.12 0.07 -0.13 0.00 -1.26 -4.95 105.19 97.02 2wdg n GLY 52 Ca 0.00 -0.19 -0.13 0.00 0.00 0.00 0.00 46.02 45.69 2wdg n GLY 52 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2wdg h PRO 53 N 0.21 0.04 0.00 1.61 0.13 -2.01 -3.42 132.00 128.56 2wdg h PRO 53 Ca -0.47 -0.03 0.00 0.00 -0.87 0.00 0.00 66.00 64.64 2wdg h PRO 53 Cb 1.38 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.52 2wdg h PRO 53 CO 0.48 0.65 0.00 0.34 -0.23 0.00 0.00 178.00 179.23 2wdg n PHE 54 N -4.75 0.00 -3.18 1.56 7.35 -1.26 -5.00 117.46 112.18 2wdg n PHE 54 Ca -0.09 0.00 0.05 0.00 -0.76 0.00 0.00 57.45 56.65 2wdg n PHE 54 Cb 0.33 -0.19 -0.02 0.00 0.35 0.00 0.00 39.48 39.95 2wdg n PHE 54 CO 0.00 0.00 0.00 -1.59 -0.76 0.00 0.00 176.76 174.41 2wdg s LYS 55 N -0.91 0.22 -0.45 -4.13 -2.85 -1.26 -5.03 119.74 105.33 2wdg s LYS 55 Ca 0.00 0.41 0.07 0.00 -1.00 0.00 0.00 55.97 55.45 2wdg s LYS 55 Cb 0.00 0.23 0.29 0.00 -2.06 0.00 0.00 37.83 36.29 2wdg s LYS 55 CO 0.00 -0.21 0.91 0.72 0.10 0.00 0.00 175.35 176.87 2wdg n HIS 56 N 5.38 -2.32 0.00 1.78 8.25 -1.26 -5.03 115.22 122.03 2wdg n HIS 56 Ca -0.07 -2.41 0.00 0.00 -0.26 0.00 0.00 57.72 54.99 2wdg n HIS 56 Cb 0.53 1.08 0.00 0.00 1.12 0.00 0.00 29.99 32.72 2wdg n HIS 56 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 2wdg n LYS 57 N 0.95 0.00 0.00 -0.41 4.76 -1.26 -4.54 118.16 117.66 2wdg n LYS 57 Ca 0.12 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.56 2wdg n LYS 57 Cb 0.65 -1.24 0.00 0.00 -1.84 0.00 0.00 35.03 32.60 2wdg n LYS 57 CO 0.00 0.00 0.00 -0.25 -1.37 0.00 0.00 177.40 175.78 2wdg n ASP 58 N -0.25 1.29 -3.10 4.39 8.00 -1.26 -4.84 116.55 120.78 2wdg n ASP 58 Ca 0.00 0.00 -0.07 0.00 0.71 0.00 0.00 54.79 55.43 2wdg n ASP 58 Cb 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 41.12 41.08 2wdg n ASP 58 CO 0.00 0.00 0.00 -1.54 -0.39 0.00 0.00 177.20 175.27 2wdg n SER 59 N 0.00 -0.04 -2.32 -2.24 3.41 -1.26 -4.71 113.62 106.45 2wdg n SER 59 Ca 0.00 -0.28 0.00 0.00 -0.26 0.00 0.00 58.87 58.33 2wdg n SER 59 Cb 0.00 -0.34 0.00 0.00 -0.26 0.00 0.00 64.21 63.61 2wdg n SER 59 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 2wdg n ARG 60 N -1.78 0.12 -3.71 4.33 1.74 -1.26 -4.67 116.66 111.43 2wdg n ARG 60 Ca -0.06 0.00 -0.11 0.00 -0.77 0.00 0.00 57.85 56.91 2wdg n ARG 60 Cb 0.14 0.00 -0.11 0.00 -1.02 0.00 0.00 32.46 31.47 2wdg n ARG 60 CO 0.00 0.00 0.00 -2.00 -1.52 0.00 0.00 177.63 174.11 2wdg s GLU 61 N -2.27 0.34 -0.03 5.56 2.12 -0.93 -4.86 118.70 118.63 2wdg s GLU 61 Ca 0.00 0.68 0.02 0.00 0.36 0.00 0.00 54.97 56.03 2wdg s GLU 61 Cb 0.00 -0.03 0.01 0.00 0.26 0.00 0.00 34.13 34.37 2wdg s GLU 61 CO 0.00 -0.15 -0.06 -3.38 -0.54 0.00 0.00 175.26 171.14 2wdg s HIS 62 N 1.23 0.69 0.39 5.30 -3.43 -1.26 -2.25 115.29 115.95 2wdg s HIS 62 Ca -0.08 -0.16 0.06 0.00 -0.80 0.00 0.00 55.06 54.08 2wdg s HIS 62 Cb -0.08 -0.54 -0.08 0.00 -1.43 0.00 0.00 32.58 30.45 2wdg s HIS 62 CO -0.10 -0.11 0.02 -0.59 -2.00 0.00 0.00 174.74 171.96 2wdg s PHE 63 N 0.42 2.39 0.30 0.38 -0.00 -1.17 -4.96 117.98 115.33 2wdg s PHE 63 Ca -0.05 -0.73 0.03 0.00 -0.00 0.00 0.00 56.93 56.17 2wdg s PHE 63 Cb -0.09 -1.66 -0.06 0.00 -0.00 0.00 0.00 43.02 41.21 2wdg s PHE 63 CO 0.00 0.35 0.07 -1.83 -0.00 0.00 0.00 175.22 173.81 2wdg s GLU 64 N -3.75 1.58 -0.58 1.99 -1.05 -1.26 -2.24 118.70 113.38 2wdg s GLU 64 Ca 0.35 -1.87 0.06 0.00 -0.15 0.00 0.00 54.97 53.37 2wdg s GLU 64 Cb 0.10 -0.69 0.23 0.00 -0.44 0.00 0.00 34.13 33.33 2wdg s GLU 64 CO 0.17 -0.22 0.64 -0.11 0.95 0.00 0.00 175.26 176.70 2wdg n LEU 65 N -0.62 2.67 -4.54 1.83 7.94 0.55 -4.95 117.00 119.88 2wdg n LEU 65 Ca -0.02 -5.20 -0.41 0.00 -1.11 0.00 0.00 56.01 49.28 2wdg n LEU 65 Cb 0.66 -0.33 -0.05 0.00 0.53 0.00 0.00 43.42 44.23 2wdg n LEU 65 CO 0.41 2.01 1.96 0.54 -1.11 0.00 0.00 177.39 181.20 2wdg n ARG 66 N 1.23 1.22 -3.16 1.96 1.74 -1.26 -3.55 116.66 114.84 2wdg n ARG 66 Ca 0.27 0.20 -0.45 0.00 -0.77 0.00 0.00 57.85 57.09 2wdg n ARG 66 Cb 0.43 -3.05 -0.03 0.00 -1.02 0.00 0.00 32.46 28.79 2wdg n ARG 66 CO 0.00 0.00 0.00 -0.08 -1.52 0.00 0.00 177.63 176.03 2wdg s THR 67 N 10.00 5.09 0.91 0.55 -1.32 -0.82 -4.69 115.64 125.36 2wdg s THR 67 Ca 1.04 -1.65 -0.11 0.00 -1.21 0.00 0.00 61.69 59.76 2wdg s THR 67 Cb -0.43 -4.54 0.14 0.00 -1.51 0.00 0.00 72.50 66.16 2wdg s THR 67 CO 0.35 -1.16 1.11 -1.00 -2.21 0.00 0.00 174.62 171.71 2wdg s HIS 68 N 1.78 1.89 0.02 9.09 3.76 -1.17 -3.33 115.29 127.32 2wdg s HIS 68 Ca 0.18 1.61 0.00 0.00 -0.15 0.00 0.00 55.06 56.70 2wdg s HIS 68 Cb -0.16 -3.22 -0.01 0.00 1.11 0.00 0.00 32.58 30.30 2wdg s HIS 68 CO -0.03 -2.65 -0.03 -0.80 -0.85 0.00 0.00 174.74 170.38 2wdg s ASN 69 N -2.91 0.31 -0.09 1.40 0.01 -1.26 -3.94 114.94 108.46 2wdg s ASN 69 Ca 0.65 -0.34 -0.22 0.00 -0.71 0.00 0.00 52.86 52.24 2wdg s ASN 69 Cb -0.21 0.05 0.05 0.00 0.41 0.00 0.00 41.25 41.55 2wdg s ASN 69 CO 0.58 -0.18 0.52 -0.60 -1.51 0.00 0.00 177.10 175.92 2wdg s ARG 70 N -0.99 0.80 0.02 -0.60 3.52 0.99 -3.34 118.95 119.35 2wdg s ARG 70 Ca -0.09 0.28 0.02 0.00 -0.13 0.00 0.00 55.73 55.80 2wdg s ARG 70 Cb -0.07 0.38 -0.01 0.00 -1.56 0.00 0.00 34.95 33.68 2wdg s ARG 70 CO -0.00 -0.20 -0.06 -1.17 -0.81 0.00 0.00 175.30 173.06 2wdg s LEU 71 N -0.76 2.15 -0.15 -0.88 2.96 0.28 -0.59 118.68 121.68 2wdg s LEU 71 Ca -0.08 -0.34 -0.10 0.00 -0.22 0.00 0.00 54.13 53.38 2wdg s LEU 71 Cb -0.03 -0.15 0.05 0.00 0.50 0.00 0.00 46.19 46.56 2wdg s LEU 71 CO 0.05 -0.11 0.38 -0.69 -1.32 0.00 0.00 176.35 174.66 2wdg s VAL 72 N -0.84 -0.02 0.00 1.68 1.01 -1.15 0.64 120.40 121.72 2wdg s VAL 72 Ca -0.06 0.07 0.04 0.00 0.00 0.00 0.00 61.98 62.03 2wdg s VAL 72 Cb -0.06 -0.55 -0.01 0.00 0.00 0.00 0.00 36.38 35.75 2wdg s VAL 72 CO -0.00 0.03 -0.14 -1.81 0.00 0.00 0.00 175.10 173.18 2wdg s ASP 73 N 0.94 1.64 -0.01 3.32 1.01 -1.25 -2.87 116.67 119.45 2wdg s ASP 73 Ca -0.06 -0.31 -0.01 0.00 0.71 0.00 0.00 52.55 52.89 2wdg s ASP 73 Cb -0.07 -0.16 -0.04 0.00 1.01 0.00 0.00 42.92 43.67 2wdg s ASP 73 CO -0.07 0.13 0.09 0.27 0.21 0.00 0.00 175.17 175.80 2wdg s ILE 74 N -0.46 4.77 -0.15 0.77 -4.36 -1.16 0.25 121.20 120.85 2wdg s ILE 74 Ca 0.04 -0.37 -0.10 0.00 -0.26 0.00 0.00 60.65 59.95 2wdg s ILE 74 Cb -0.06 -3.18 -0.24 0.00 1.25 0.00 0.00 42.46 40.24 2wdg s ILE 74 CO -0.00 0.36 0.28 2.30 0.24 0.00 0.00 174.94 178.12 2wdg n ILE 75 N 1.23 1.70 -3.51 8.37 -5.35 0.24 0.66 119.36 122.69 2wdg n ILE 75 Ca -0.13 -0.48 -0.40 0.00 -0.27 0.00 0.00 62.75 61.46 2wdg n ILE 75 Cb 0.53 -1.81 -0.10 0.00 -1.74 0.00 0.00 39.64 36.52 2wdg n ILE 75 CO 0.00 0.00 0.00 0.21 -1.76 0.00 0.00 176.55 175.00 2wdg s ASN 76 N -6.99 6.08 -1.11 7.28 2.47 -1.26 -2.28 114.94 119.13 2wdg s ASN 76 Ca -0.25 -0.43 -0.12 0.00 0.42 0.00 0.00 52.86 52.48 2wdg s ASN 76 Cb 0.07 -2.15 0.23 0.00 -1.45 0.00 0.00 41.25 37.95 2wdg s ASN 76 CO 0.71 -0.26 1.20 -2.16 -3.72 0.00 0.00 177.10 172.87 2wdg s PRO 77 N 1.75 4.08 0.40 0.43 0.04 -1.26 -4.33 135.00 136.10 2wdg s PRO 77 Ca 0.07 -2.85 0.08 0.00 0.04 0.00 0.00 61.00 58.33 2wdg s PRO 77 Cb -0.17 -4.75 -0.04 0.00 0.04 0.00 0.00 34.50 29.58 2wdg s PRO 77 CO 0.11 -1.46 0.23 0.54 0.04 0.00 0.00 177.00 176.46 2wdg s ASN 78 N 2.06 4.68 0.58 6.66 4.22 -1.26 -5.01 114.94 126.86 2wdg s ASN 78 Ca 0.34 -0.90 0.36 0.00 -2.14 0.00 0.00 52.86 50.52 2wdg s ASN 78 Cb -0.07 -0.57 1.72 0.00 1.28 0.00 0.00 41.25 43.60 2wdg s ASN 78 CO -0.05 -0.51 2.12 0.03 -2.04 0.00 0.00 177.10 176.65 2wdg h ARG 79 N 1.34 0.00 -0.45 3.55 2.47 -1.95 -2.03 114.38 117.30 2wdg h ARG 79 Ca -0.43 0.00 -0.06 0.00 -1.26 0.00 0.00 59.98 58.24 2wdg h ARG 79 Cb 1.26 0.00 -0.02 0.00 -1.65 0.00 0.00 29.97 29.56 2wdg h ARG 79 CO 0.65 0.03 0.06 -0.22 0.56 0.00 0.00 179.97 181.05 2wdg h LYS 80 N 0.00 0.75 0.11 0.04 3.11 -1.97 -3.08 116.57 115.53 2wdg h LYS 80 Ca -0.00 -0.21 -0.01 0.00 -2.81 0.00 0.00 60.65 57.63 2wdg h LYS 80 Cb 0.32 -0.08 0.00 0.00 -1.00 0.00 0.00 32.23 31.47 2wdg h LYS 80 CO 0.00 0.78 -0.05 1.79 -2.81 0.00 0.00 179.45 179.16 2wdg h THR 81 N 0.61 1.02 -0.33 1.00 1.35 -1.54 -3.25 112.91 111.77 2wdg h THR 81 Ca 0.13 -1.29 0.10 0.00 -0.55 0.00 0.00 66.41 64.80 2wdg h THR 81 Cb 0.40 1.74 -0.01 0.00 -1.73 0.00 0.00 68.15 68.55 2wdg h THR 81 CO 0.01 0.28 0.99 0.40 -0.25 0.00 0.00 175.52 176.95 2wdg h ILE 82 N -0.83 0.01 0.11 6.82 1.08 -1.40 -0.91 117.51 122.39 2wdg h ILE 82 Ca -0.02 0.00 -0.01 0.00 -0.39 0.00 0.00 64.86 64.45 2wdg h ILE 82 Cb 0.56 0.08 0.00 0.00 -3.07 0.00 0.00 36.82 34.39 2wdg h ILE 82 CO 0.02 0.00 -0.05 -0.08 -0.69 0.00 0.00 178.15 177.35 2wdg h GLU 83 N 0.00 -0.14 -0.40 2.37 4.81 -1.56 -2.37 114.58 117.29 2wdg h GLU 83 Ca 0.16 0.01 0.00 0.00 -0.13 0.00 0.00 59.36 59.40 2wdg h GLU 83 Cb 2.14 0.03 0.00 0.00 0.63 0.00 0.00 28.75 31.55 2wdg h GLU 83 CO -0.00 -0.09 0.00 1.04 -0.73 0.00 0.00 179.01 179.23 2wdg n GLN 84 N -4.31 0.11 0.01 1.92 3.00 -0.35 -1.80 117.38 115.97 2wdg n GLN 84 Ca -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.97 2wdg n GLN 84 Cb 0.06 -1.12 0.00 0.00 0.00 0.00 0.00 30.24 29.18 2wdg n GLN 84 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.06 178.34 2wdg n LEU 85 N 0.52 0.04 0.03 1.08 4.77 -1.22 -4.09 117.00 118.14 2wdg n LEU 85 Ca 0.00 0.04 0.02 0.00 -0.03 0.00 0.00 56.01 56.04 2wdg n LEU 85 Cb 0.03 0.01 0.08 0.00 -2.33 0.00 0.00 43.42 41.22 2wdg n LEU 85 CO 0.00 -0.53 0.56 0.80 -1.33 0.00 0.00 177.39 176.88 2wdg n MET 86 N -2.62 0.02 0.00 3.23 1.56 -0.89 -3.60 117.12 114.82 2wdg n MET 86 Ca 0.00 0.42 0.00 0.00 -0.27 0.00 0.00 57.70 57.85 2wdg n MET 86 Cb 0.00 -1.70 0.00 0.00 2.15 0.00 0.00 33.22 33.67 2wdg n MET 86 CO 0.00 0.00 0.00 0.25 -0.73 0.00 0.00 175.97 175.49 2wdg n THR 87 N -1.52 0.08 -1.53 1.12 -2.24 -0.74 -4.96 114.28 104.48 2wdg n THR 87 Ca -0.00 0.03 -0.13 0.00 -2.27 0.00 0.00 64.05 61.67 2wdg n THR 87 Cb 0.14 -0.99 -0.10 0.00 -2.10 0.00 0.00 70.33 67.28 2wdg n THR 87 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 2wdg n LEU 88 N -2.56 1.13 -4.39 3.22 7.94 -1.23 -4.89 117.00 116.21 2wdg n LEU 88 Ca 0.00 -2.07 -0.34 0.00 -1.11 0.00 0.00 56.01 52.49 2wdg n LEU 88 Cb 0.00 -1.60 -0.13 0.00 0.53 0.00 0.00 43.42 42.22 2wdg n LEU 88 CO 0.00 -3.18 -0.38 -1.81 -1.11 0.00 0.00 177.39 170.91 2wdg s ASP 89 N 8.35 4.45 -0.30 1.96 1.01 -1.26 -4.56 116.67 126.32 2wdg s ASP 89 Ca 0.81 -0.29 0.18 0.00 0.71 0.00 0.00 52.55 53.96 2wdg s ASP 89 Cb -0.10 -1.74 0.48 0.00 1.01 0.00 0.00 42.92 42.57 2wdg s ASP 89 CO 0.16 0.07 1.05 0.18 0.21 0.00 0.00 175.17 176.84 2wdg n LEU 90 N 4.21 1.99 -4.42 1.23 4.32 -1.26 -5.05 117.00 118.01 2wdg n LEU 90 Ca -0.18 -3.59 -0.45 0.00 -0.02 0.00 0.00 56.01 51.78 2wdg n LEU 90 Cb 0.52 0.33 -0.02 0.00 -1.62 0.00 0.00 43.42 42.63 2wdg n LEU 90 CO 0.30 1.41 0.88 -2.16 -1.22 0.00 0.00 177.39 176.61 2wdg s PRO 91 N -3.49 3.67 0.32 3.23 0.04 -1.26 -4.90 135.00 132.60 2wdg s PRO 91 Ca 0.30 -2.05 0.07 0.00 0.04 0.00 0.00 61.00 59.36 2wdg s PRO 91 Cb 0.39 -4.80 0.89 0.00 0.04 0.00 0.00 34.50 31.02 2wdg s PRO 91 CO -0.01 -1.64 1.61 0.00 0.04 0.00 0.00 177.00 177.00 2wdg h THR 92 N 5.41 0.14 0.00 1.26 1.03 -1.97 -3.24 112.91 115.54 2wdg h THR 92 Ca 0.16 -0.04 0.00 0.00 -0.01 0.00 0.00 66.41 66.53 2wdg h THR 92 Cb 1.01 0.03 0.00 0.00 -1.07 0.00 0.00 68.15 68.12 2wdg h THR 92 CO 1.03 0.02 0.00 0.61 -0.01 0.00 0.00 175.52 177.17 2wdg n GLY 93 N -1.39 0.60 3.84 2.99 0.00 -1.26 -5.13 105.19 104.84 2wdg n GLY 93 Ca 0.26 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.98 2wdg n GLY 93 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2wdg s VAL 94 N 0.00 3.09 0.23 1.61 1.01 -1.23 -4.63 120.40 120.48 2wdg s VAL 94 Ca 0.00 0.35 0.11 0.00 0.00 0.00 0.00 61.98 62.44 2wdg s VAL 94 Cb 0.00 -3.20 -0.05 0.00 0.00 0.00 0.00 36.38 33.13 2wdg s VAL 94 CO 0.00 -0.46 -0.16 -0.70 0.00 0.00 0.00 175.10 173.78 2wdg s GLU 95 N -5.26 1.79 -0.11 2.72 2.56 -1.17 -4.81 118.70 114.41 2wdg s GLU 95 Ca 0.60 -1.55 -0.08 0.00 0.00 0.00 0.00 54.97 53.94 2wdg s GLU 95 Cb -0.13 -1.92 0.03 0.00 2.00 0.00 0.00 34.13 34.11 2wdg s GLU 95 CO 0.53 0.38 0.27 0.96 -0.56 0.00 0.00 175.26 176.84 2wdg s ILE 96 N -2.07 -0.01 0.03 -3.70 -0.00 -1.26 -3.00 121.20 111.20 2wdg s ILE 96 Ca 0.26 0.04 0.03 0.00 -0.00 0.00 0.00 60.65 60.99 2wdg s ILE 96 Cb -0.07 -0.40 -0.02 0.00 -0.00 0.00 0.00 42.46 41.98 2wdg s ILE 96 CO 0.14 0.02 -0.09 -1.61 -0.00 0.00 0.00 174.94 173.40 2wdg s GLU 97 N 0.51 0.61 -0.14 0.37 0.41 0.16 -4.92 118.70 115.70 2wdg s GLU 97 Ca -0.03 -0.64 -0.01 0.00 -0.41 0.00 0.00 54.97 53.88 2wdg s GLU 97 Cb -0.04 -0.50 0.03 0.00 -1.78 0.00 0.00 34.13 31.84 2wdg s GLU 97 CO -0.03 0.11 -0.05 0.42 -0.49 0.00 0.00 175.26 175.22 2wdg s ILE 98 N -0.96 0.98 0.22 -1.63 1.09 -1.25 -0.32 121.20 119.32 2wdg s ILE 98 Ca -0.04 -0.42 0.08 0.00 -1.10 0.00 0.00 60.65 59.17 2wdg s ILE 98 Cb -0.08 -1.11 -0.05 0.00 -1.06 0.00 0.00 42.46 40.17 2wdg s ILE 98 CO 0.01 0.22 -0.15 -0.54 -0.10 0.00 0.00 174.94 174.38 2wdg s LYS 99 N 1.71 1.38 0.22 2.79 -0.14 0.22 -4.94 119.74 120.98 2wdg s LYS 99 Ca 0.03 -1.62 -0.12 0.00 -1.36 0.00 0.00 55.97 52.90 2wdg s LYS 99 Cb -0.14 -1.20 -0.00 0.00 -1.68 0.00 0.00 37.83 34.81 2wdg s LYS 99 CO -0.08 0.20 0.42 0.95 -0.76 0.00 0.00 175.35 176.08 2wdg s THR 100 N -2.92 0.02 0.00 2.17 -4.23 -1.26 0.19 115.64 109.61 2wdg s THR 100 Ca 0.24 -1.37 0.00 0.00 -1.18 0.00 0.00 61.69 59.37 2wdg s THR 100 Cb -0.01 -2.07 0.00 0.00 1.34 0.00 0.00 72.50 71.76 2wdg s THR 100 CO 0.08 -0.08 0.00 0.52 -0.54 0.00 0.00 174.62 174.60