#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pwc s GLN 2 N 0.00 3.27 -0.21 0.54 0.74 -1.26 -5.11 119.66 117.63 2pwc s GLN 2 Ca 0.00 -0.69 -0.01 0.00 0.05 0.00 0.00 55.36 54.71 2pwc s GLN 2 Cb 0.00 -2.84 0.02 0.00 1.10 0.00 0.00 33.01 31.29 2pwc s GLN 2 CO 0.00 -0.14 -0.12 0.42 -0.55 0.00 0.00 175.29 174.90 2pwc s ILE 3 N 1.27 2.61 0.78 -2.34 1.01 -1.26 -5.11 121.20 118.16 2pwc s ILE 3 Ca 0.03 -0.89 -0.10 0.00 0.00 0.00 0.00 60.65 59.69 2pwc s ILE 3 Cb -0.14 -2.21 0.09 0.00 0.01 0.00 0.00 42.46 40.20 2pwc s ILE 3 CO -0.05 0.39 1.13 0.42 0.00 0.00 0.00 174.94 176.83 2pwc s THR 4 N 1.33 2.11 -0.14 2.92 -4.23 -1.26 -5.03 115.64 111.34 2pwc s THR 4 Ca 0.03 -0.12 0.18 0.00 -1.18 0.00 0.00 61.69 60.60 2pwc s THR 4 Cb -0.15 -2.99 0.30 0.00 1.34 0.00 0.00 72.50 71.01 2pwc s THR 4 CO -0.08 0.00 1.16 0.18 -0.54 0.00 0.00 174.62 175.34 2pwc n LEU 5 N -3.20 2.37 0.24 4.79 4.77 -1.26 -4.61 117.00 120.09 2pwc n LEU 5 Ca 0.09 -3.17 0.07 0.00 -0.03 0.00 0.00 56.01 52.98 2pwc n LEU 5 Cb 0.61 -0.44 0.57 0.00 -2.33 0.00 0.00 43.42 41.83 2pwc n LEU 5 CO 0.54 0.79 0.92 -0.50 -1.33 0.00 0.00 177.39 177.80 2pwc h TRP 6 N 0.12 0.00 -2.19 -1.77 4.06 -2.06 -3.43 115.95 110.68 2pwc h TRP 6 Ca -0.00 0.00 -0.56 0.00 2.06 0.00 0.00 58.89 60.39 2pwc h TRP 6 Cb 1.00 0.00 -0.13 0.00 -1.00 0.00 0.00 29.16 29.03 2pwc h TRP 6 CO 0.09 0.17 -0.62 -0.65 -3.56 0.00 0.00 178.44 173.87 2pwc s GLN 7 N -4.50 1.79 0.27 0.49 -0.21 -1.26 -5.10 119.66 111.14 2pwc s GLN 7 Ca -0.04 -1.99 -0.31 0.00 0.02 0.00 0.00 55.36 53.05 2pwc s GLN 7 Cb 0.15 -1.34 -0.12 0.00 1.00 0.00 0.00 33.01 32.70 2pwc s GLN 7 CO 0.66 -0.06 1.55 0.54 -2.12 0.00 0.00 175.29 175.87 2pwc n ARG 8 N -0.81 2.52 -1.86 2.91 1.74 -1.26 -4.87 116.66 115.02 2pwc n ARG 8 Ca -0.04 0.90 -0.42 0.00 -0.77 0.00 0.00 57.85 57.52 2pwc n ARG 8 Cb 0.66 -2.65 -0.01 0.00 -1.02 0.00 0.00 32.46 29.44 2pwc n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 2pwc n PRO 9 N 2.26 2.66 -3.21 5.56 -0.04 -1.26 -4.93 135.00 136.04 2pwc n PRO 9 Ca 0.10 -2.64 -0.39 0.00 -0.04 0.00 0.00 63.50 60.54 2pwc n PRO 9 Cb 0.35 -3.31 -0.05 0.00 -0.04 0.00 0.00 33.50 30.45 2pwc n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 2pwc s LEU 10 N 3.03 4.33 0.20 1.53 1.43 -1.26 -1.37 118.68 126.57 2pwc s LEU 10 Ca 0.51 1.03 0.00 0.00 -1.03 0.00 0.00 54.13 54.65 2pwc s LEU 10 Cb 0.11 -2.87 -0.04 0.00 0.03 0.00 0.00 46.19 43.41 2pwc s LEU 10 CO -0.01 0.00 0.08 0.68 0.23 0.00 0.00 176.35 177.34 2pwc s VAL 11 N 0.39 0.30 -0.00 -1.59 -7.23 0.18 -4.94 120.40 107.51 2pwc s VAL 11 Ca 0.31 -1.98 -0.14 0.00 -1.81 0.00 0.00 61.98 58.36 2pwc s VAL 11 Cb -0.17 -2.37 -0.06 0.00 0.56 0.00 0.00 36.38 34.35 2pwc s VAL 11 CO 0.15 -0.19 0.40 -0.89 -0.31 0.00 0.00 175.10 174.26 2pwc s THR 12 N -3.93 5.05 0.27 5.32 2.01 -1.26 -0.80 115.64 122.29 2pwc s THR 12 Ca 0.33 0.80 0.08 0.00 0.31 0.00 0.00 61.69 63.21 2pwc s THR 12 Cb 0.07 -3.70 -0.05 0.00 0.01 0.00 0.00 72.50 68.83 2pwc s THR 12 CO 0.09 0.57 -0.11 0.27 -0.69 0.00 0.00 174.62 174.74 2pwc s ILE 13 N -1.09 1.90 -0.06 1.82 -4.36 0.31 -1.36 121.20 118.36 2pwc s ILE 13 Ca 0.24 -2.21 0.01 0.00 -0.26 0.00 0.00 60.65 58.43 2pwc s ILE 13 Cb -0.16 -2.35 0.02 0.00 1.25 0.00 0.00 42.46 41.22 2pwc s ILE 13 CO 0.13 -0.38 -0.08 -0.75 0.24 0.00 0.00 174.94 174.10 2pwc s LYS 14 N -3.65 1.27 -0.09 0.37 2.20 0.65 -1.34 119.74 119.14 2pwc s LYS 14 Ca 0.28 -0.24 -0.07 0.00 -0.36 0.00 0.00 55.97 55.58 2pwc s LYS 14 Cb 0.01 -1.18 0.03 0.00 -1.51 0.00 0.00 37.83 35.18 2pwc s LYS 14 CO 0.12 -0.08 0.23 -1.50 -0.36 0.00 0.00 175.35 173.77 2pwc s ILE 15 N 0.99 -0.01 -1.48 5.43 2.07 -0.42 -1.06 121.20 126.71 2pwc s ILE 15 Ca -0.09 0.05 -0.05 0.00 -1.41 0.00 0.00 60.65 59.15 2pwc s ILE 15 Cb -0.15 -0.34 0.02 0.00 0.13 0.00 0.00 42.46 42.12 2pwc s ILE 15 CO 0.00 0.02 0.49 0.61 -1.91 0.00 0.00 174.94 174.15 2pwc n GLY 16 N 3.42 -0.51 3.28 1.50 0.00 -1.26 -1.28 105.19 110.33 2pwc n GLY 16 Ca -0.17 0.10 0.00 0.00 0.00 0.00 0.00 46.02 45.95 2pwc n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2pwc n GLY 17 N -1.35 0.80 3.69 -0.02 0.00 -1.26 -5.01 105.19 102.04 2pwc n GLY 17 Ca -0.10 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.57 2pwc n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2pwc s GLN 18 N -0.26 3.08 0.13 1.61 -0.21 -0.41 -5.10 119.66 118.52 2pwc s GLN 18 Ca 0.00 -0.39 -0.25 0.00 0.02 0.00 0.00 55.36 54.74 2pwc s GLN 18 Cb 0.00 -2.84 -0.07 0.00 1.00 0.00 0.00 33.01 31.09 2pwc s GLN 18 CO 0.00 0.67 0.75 -0.51 -2.12 0.00 0.00 175.29 174.09 2pwc s LEU 19 N -0.79 4.56 0.05 2.90 1.43 -1.26 -1.30 118.68 124.26 2pwc s LEU 19 Ca 0.12 1.57 -0.03 0.00 -1.03 0.00 0.00 54.13 54.76 2pwc s LEU 19 Cb -0.12 -3.24 -0.03 0.00 0.03 0.00 0.00 46.19 42.83 2pwc s LEU 19 CO 0.02 0.18 0.03 -0.54 0.23 0.00 0.00 176.35 176.27 2pwc s LYS 20 N -0.92 0.59 -0.09 1.70 1.02 -0.45 -4.98 119.74 116.61 2pwc s LYS 20 Ca 0.36 -0.99 -0.13 0.00 0.02 0.00 0.00 55.97 55.22 2pwc s LYS 20 Cb -0.22 0.22 -0.05 0.00 -0.52 0.00 0.00 37.83 37.26 2pwc s LYS 20 CO 0.25 -0.13 0.32 -2.00 -0.92 0.00 0.00 175.35 172.87 2pwc s GLU 21 N -3.26 3.99 0.05 1.68 2.12 -1.26 -0.53 118.70 121.48 2pwc s GLU 21 Ca 0.01 0.20 -0.01 0.00 0.36 0.00 0.00 54.97 55.53 2pwc s GLU 21 Cb 0.03 -3.31 -0.04 0.00 0.26 0.00 0.00 34.13 31.08 2pwc s GLU 21 CO -0.08 0.50 -0.03 0.00 -0.54 0.00 0.00 175.26 175.11 2pwc s ALA 22 N -0.38 0.44 -0.18 6.30 0.00 0.02 -4.51 121.76 123.45 2pwc s ALA 22 Ca 0.20 -1.09 -0.13 0.00 0.00 0.00 0.00 51.96 50.94 2pwc s ALA 22 Cb -0.14 0.24 -0.05 0.00 0.00 0.00 0.00 23.12 23.17 2pwc s ALA 22 CO 0.08 -0.32 0.24 -1.17 0.00 0.00 0.00 175.76 174.58 2pwc s LEU 23 N -2.62 4.23 -0.52 0.00 2.96 0.18 -0.65 118.68 122.26 2pwc s LEU 23 Ca 0.02 0.41 -0.28 0.00 -0.22 0.00 0.00 54.13 54.06 2pwc s LEU 23 Cb 0.04 -2.28 0.03 0.00 0.50 0.00 0.00 46.19 44.49 2pwc s LEU 23 CO -0.08 0.12 1.11 -0.76 -1.32 0.00 0.00 176.35 175.42 2pwc s LEU 24 N 0.46 3.67 -0.33 -0.68 1.43 -0.47 -0.89 118.68 121.87 2pwc s LEU 24 Ca 0.14 0.21 0.03 0.00 -1.03 0.00 0.00 54.13 53.48 2pwc s LEU 24 Cb -0.12 -3.30 0.09 0.00 0.03 0.00 0.00 46.19 42.90 2pwc s LEU 24 CO 0.02 -1.30 0.04 -0.62 0.23 0.00 0.00 176.35 174.71 2pwc s ASP 25 N 2.65 4.77 0.00 2.29 -1.08 -0.51 -4.79 116.67 120.00 2pwc s ASP 25 Ca 0.43 -2.00 0.27 0.00 -0.52 0.00 0.00 52.55 50.73 2pwc s ASP 25 Cb -0.08 -1.64 1.22 0.00 -1.46 0.00 0.00 42.92 40.96 2pwc s ASP 25 CO 0.28 -0.36 1.89 0.35 0.52 0.00 0.00 175.17 177.85 2pwc n THR 26 N 4.32 0.11 0.13 1.71 -2.24 -1.26 -2.44 114.28 114.61 2pwc n THR 26 Ca 0.00 0.03 0.03 0.00 -2.27 0.00 0.00 64.05 61.84 2pwc n THR 26 Cb 0.42 -0.56 0.01 0.00 -2.10 0.00 0.00 70.33 68.10 2pwc n THR 26 CO 0.00 0.00 0.00 1.23 -0.57 0.00 0.00 175.07 175.73 2pwc h GLY 27 N 4.69 0.00 -5.62 3.38 0.00 -1.95 -3.45 103.07 100.12 2pwc h GLY 27 Ca 0.00 0.00 -0.59 0.00 0.00 0.00 0.00 47.33 46.74 2pwc h GLY 27 CO 0.00 0.00 0.60 0.00 0.00 0.00 0.00 176.54 177.14 2pwc s ALA 28 N -2.97 3.63 0.30 3.60 0.00 -1.02 -4.92 121.76 120.38 2pwc s ALA 28 Ca 0.03 -0.07 0.02 0.00 0.00 0.00 0.00 51.96 51.95 2pwc s ALA 28 Cb 0.08 -3.41 0.49 0.00 0.00 0.00 0.00 23.12 20.27 2pwc s ALA 28 CO 0.75 -1.06 1.81 -0.44 0.00 0.00 0.00 175.76 176.82 2pwc h ASP 29 N 7.71 0.55 -4.30 0.00 3.32 -1.86 0.16 116.42 121.99 2pwc h ASP 29 Ca -0.22 -0.13 -0.57 0.00 0.02 0.00 0.00 57.03 56.13 2pwc h ASP 29 Cb 1.08 -0.15 -0.26 0.00 0.22 0.00 0.00 39.33 40.22 2pwc h ASP 29 CO 0.92 0.67 -0.84 -1.81 -1.72 0.00 0.00 179.24 176.46 2pwc s ASP 30 N -6.74 2.36 0.14 6.45 1.11 -1.26 -2.14 116.67 116.58 2pwc s ASP 30 Ca -0.08 -0.48 -0.31 0.00 0.18 0.00 0.00 52.55 51.86 2pwc s ASP 30 Cb 0.15 -0.21 -0.08 0.00 1.07 0.00 0.00 42.92 43.85 2pwc s ASP 30 CO 0.78 0.16 1.39 -0.89 1.18 0.00 0.00 175.17 177.79 2pwc s THR 31 N -0.73 3.23 -0.06 -1.27 2.01 -1.26 -4.12 115.64 113.43 2pwc s THR 31 Ca 0.07 0.91 -0.01 0.00 0.31 0.00 0.00 61.69 62.97 2pwc s THR 31 Cb -0.08 -3.58 0.03 0.00 0.01 0.00 0.00 72.50 68.87 2pwc s THR 31 CO 0.01 0.08 -0.01 0.68 -0.69 0.00 0.00 174.62 174.69 2pwc s VAL 32 N 0.89 0.41 0.15 3.82 -7.23 -0.21 -1.37 120.40 116.86 2pwc s VAL 32 Ca 0.63 0.05 0.08 0.00 -1.81 0.00 0.00 61.98 60.93 2pwc s VAL 32 Cb -0.37 -0.52 -0.04 0.00 0.56 0.00 0.00 36.38 36.00 2pwc s VAL 32 CO 0.32 0.24 -0.06 -0.76 -0.31 0.00 0.00 175.10 174.53 2pwc s LEU 33 N 1.60 3.13 0.76 1.32 1.43 0.63 -0.40 118.68 127.13 2pwc s LEU 33 Ca -0.01 -0.44 -0.15 0.00 -1.03 0.00 0.00 54.13 52.50 2pwc s LEU 33 Cb -0.13 -1.84 0.01 0.00 0.03 0.00 0.00 46.19 44.26 2pwc s LEU 33 CO -0.04 0.13 0.87 -0.62 0.23 0.00 0.00 176.35 176.92 2pwc n GLU 34 N 0.23 0.34 -1.53 1.70 1.02 -1.26 -1.80 120.64 119.33 2pwc n GLU 34 Ca -0.11 0.17 -0.54 0.00 -0.02 0.00 0.00 57.16 56.65 2pwc n GLU 34 Cb 0.54 -2.15 -0.06 0.00 -0.02 0.00 0.00 31.44 29.75 2pwc n GLU 34 CO 0.00 0.00 0.00 -1.91 1.18 0.00 0.00 177.13 176.40 2pwc n GLU 35 N -1.86 0.50 -3.67 3.49 4.07 -1.25 -4.68 120.64 117.24 2pwc n GLU 35 Ca 0.12 0.18 -0.04 0.00 -0.06 0.00 0.00 57.16 57.36 2pwc n GLU 35 Cb 0.50 -1.67 -0.01 0.00 -0.06 0.00 0.00 31.44 30.19 2pwc n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 2pwc s MET 36 N -0.03 0.93 -0.17 5.31 0.23 -1.26 -5.06 119.30 119.25 2pwc s MET 36 Ca 0.84 -0.48 -0.18 0.00 -1.03 0.00 0.00 55.69 54.83 2pwc s MET 36 Cb -1.08 0.34 -0.04 0.00 -1.53 0.00 0.00 34.83 32.52 2pwc s MET 36 CO 0.53 -0.42 0.50 -1.12 -2.03 0.00 0.00 175.02 172.48 2pwc s SER 37 N -2.81 6.61 0.11 -1.18 0.01 -1.26 -5.08 113.70 110.10 2pwc s SER 37 Ca 0.11 0.74 0.06 0.00 1.31 0.00 0.00 55.95 58.16 2pwc s SER 37 Cb -0.00 -2.29 -0.04 0.00 0.21 0.00 0.00 66.02 63.90 2pwc s SER 37 CO -0.02 -0.11 -0.14 -0.76 0.41 0.00 0.00 173.24 172.63 2pwc s LEU 38 N 1.22 2.39 0.63 2.44 1.43 -1.26 -5.00 118.68 120.53 2pwc s LEU 38 Ca 0.25 -0.79 -0.13 0.00 -1.03 0.00 0.00 54.13 52.43 2pwc s LEU 38 Cb -0.15 -0.53 -0.02 0.00 0.03 0.00 0.00 46.19 45.51 2pwc s LEU 38 CO 0.10 -0.14 1.05 -2.16 0.23 0.00 0.00 176.35 175.42 2pwc s PRO 39 N -2.57 3.24 0.87 1.29 0.04 -1.26 -4.94 135.00 131.66 2pwc s PRO 39 Ca 0.07 1.03 0.00 0.00 0.04 0.00 0.00 61.00 62.15 2pwc s PRO 39 Cb -0.05 -2.03 0.00 0.00 0.04 0.00 0.00 34.50 32.46 2pwc s PRO 39 CO 0.03 -0.86 0.00 0.41 0.04 0.00 0.00 177.00 176.61 2pwc n GLY 40 N -1.62 -1.86 3.91 0.56 0.00 -1.26 -4.93 105.19 99.98 2pwc n GLY 40 Ca 0.08 -1.61 -0.28 0.00 0.00 0.00 0.00 46.02 44.20 2pwc n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2pwc s ARG 41 N 0.00 3.61 0.27 1.61 0.52 -1.26 -5.11 118.95 118.59 2pwc s ARG 41 Ca 0.00 -0.06 0.10 0.00 -0.52 0.00 0.00 55.73 55.25 2pwc s ARG 41 Cb 0.00 -2.68 -0.05 0.00 0.52 0.00 0.00 34.95 32.73 2pwc s ARG 41 CO 0.00 0.25 -0.15 1.67 0.02 0.00 0.00 175.30 177.09 2pwc s TRP 42 N -2.04 2.13 0.16 -0.53 1.48 -1.26 -4.60 118.94 114.28 2pwc s TRP 42 Ca 0.43 -0.46 0.08 0.00 -1.06 0.00 0.00 56.10 55.09 2pwc s TRP 42 Cb -0.11 -1.02 -0.04 0.00 -1.16 0.00 0.00 33.47 31.14 2pwc s TRP 42 CO 0.30 0.56 -0.18 0.15 -4.06 0.00 0.00 176.95 173.72 2pwc s LYS 43 N -3.58 1.25 0.40 3.25 -0.14 0.00 -4.91 119.74 116.01 2pwc s LYS 43 Ca 0.29 -1.40 -0.23 0.00 -1.36 0.00 0.00 55.97 53.27 2pwc s LYS 43 Cb -0.02 -1.27 -0.10 0.00 -1.68 0.00 0.00 37.83 34.76 2pwc s LYS 43 CO 0.13 0.25 0.97 -1.25 -0.76 0.00 0.00 175.35 174.69 2pwc s PRO 44 N -2.83 4.28 -0.14 -1.68 0.04 -1.26 -0.54 135.00 132.87 2pwc s PRO 44 Ca 0.15 1.24 -0.12 0.00 0.04 0.00 0.00 61.00 62.32 2pwc s PRO 44 Cb -0.05 -2.38 0.04 0.00 0.04 0.00 0.00 34.50 32.14 2pwc s PRO 44 CO 0.06 0.01 0.37 0.21 0.04 0.00 0.00 177.00 177.69 2pwc s LYS 45 N -2.80 0.41 -0.14 4.56 2.47 -0.99 -4.84 119.74 118.42 2pwc s LYS 45 Ca 0.59 0.56 -0.05 0.00 -1.56 0.00 0.00 55.97 55.51 2pwc s LYS 45 Cb -0.14 0.16 -0.04 0.00 -1.46 0.00 0.00 37.83 36.35 2pwc s LYS 45 CO 0.18 -0.07 0.03 -1.64 0.16 0.00 0.00 175.35 174.01 2pwc s MET 46 N 0.44 3.57 0.03 4.03 -1.94 -1.26 -0.69 119.30 123.48 2pwc s MET 46 Ca -0.02 -0.38 0.08 0.00 -1.71 0.00 0.00 55.69 53.66 2pwc s MET 46 Cb -0.04 -3.03 -0.02 0.00 2.01 0.00 0.00 34.83 33.75 2pwc s MET 46 CO -0.02 0.45 -0.23 0.96 -0.01 0.00 0.00 175.02 176.17 2pwc s ILE 47 N -0.14 1.82 -0.27 2.53 -4.36 -0.60 -4.95 121.20 115.23 2pwc s ILE 47 Ca 0.06 -1.19 -0.09 0.00 -0.26 0.00 0.00 60.65 59.16 2pwc s ILE 47 Cb -0.12 -1.56 -0.04 0.00 1.25 0.00 0.00 42.46 41.99 2pwc s ILE 47 CO 0.02 0.32 0.13 -0.83 0.24 0.00 0.00 174.94 174.81 2pwc s GLY 48 N -1.04 1.85 0.00 6.27 0.00 -1.26 -1.52 107.32 111.61 2pwc s GLY 48 Ca 0.09 -1.12 0.00 0.00 0.00 0.00 0.00 44.72 43.69 2pwc s GLY 48 CO 0.01 0.60 0.00 0.61 0.00 0.00 0.00 173.10 174.32 2pwc n GLY 49 N 4.99 3.05 0.36 0.20 0.00 -0.79 -4.97 105.19 108.03 2pwc n GLY 49 Ca -0.15 -2.16 0.06 0.00 0.00 0.00 0.00 46.02 43.77 2pwc n GLY 49 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 2pwc h ILE 50 N 0.42 1.02 -0.66 -0.61 -0.00 -2.04 -2.55 117.51 113.09 2pwc h ILE 50 Ca 0.00 -0.28 0.00 0.00 -0.00 0.00 0.00 64.86 64.58 2pwc h ILE 50 Cb 0.00 0.14 0.00 0.00 -0.00 0.00 0.00 36.82 36.96 2pwc h ILE 50 CO 0.00 0.15 0.00 0.61 -0.00 0.00 0.00 178.15 178.91 2pwc n GLY 51 N -1.44 2.74 0.00 8.18 0.00 -1.26 -5.06 105.19 108.35 2pwc n GLY 51 Ca 0.12 -0.84 0.00 0.00 0.00 0.00 0.00 46.02 45.30 2pwc n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2pwc n GLY 52 N 1.19 0.96 3.83 -0.02 0.00 -0.96 -5.07 105.19 105.11 2pwc n GLY 52 Ca 0.25 -2.22 -0.37 0.00 0.00 0.00 0.00 46.02 43.69 2pwc n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2pwc s PHE 53 N -1.02 3.70 0.08 1.61 0.40 -1.26 -1.88 117.98 119.61 2pwc s PHE 53 Ca 0.00 1.16 0.01 0.00 -0.60 0.00 0.00 56.93 57.50 2pwc s PHE 53 Cb 0.00 -2.42 -0.04 0.00 0.51 0.00 0.00 43.02 41.07 2pwc s PHE 53 CO 0.00 0.51 -0.06 0.96 0.70 0.00 0.00 175.22 177.33 2pwc s ILE 54 N -1.28 0.57 -0.09 0.64 -4.36 -0.58 -4.96 121.20 111.14 2pwc s ILE 54 Ca 0.33 -1.84 -0.21 0.00 -0.26 0.00 0.00 60.65 58.67 2pwc s ILE 54 Cb -0.17 -1.55 -0.04 0.00 1.25 0.00 0.00 42.46 41.95 2pwc s ILE 54 CO 0.19 -0.86 0.61 -0.75 0.24 0.00 0.00 174.94 174.37 2pwc s LYS 55 N -3.67 4.40 0.32 0.37 2.47 -1.26 -1.56 119.74 120.81 2pwc s LYS 55 Ca 0.09 0.72 0.03 0.00 -1.56 0.00 0.00 55.97 55.24 2pwc s LYS 55 Cb 0.05 -3.44 -0.05 0.00 -1.46 0.00 0.00 37.83 32.92 2pwc s LYS 55 CO -0.06 0.10 0.08 0.14 0.16 0.00 0.00 175.35 175.78 2pwc s VAL 56 N 0.73 0.89 -0.19 4.02 -7.23 0.13 -4.90 120.40 113.86 2pwc s VAL 56 Ca 0.33 -2.00 -0.14 0.00 -1.81 0.00 0.00 61.98 58.36 2pwc s VAL 56 Cb -0.17 -2.66 -0.04 0.00 0.56 0.00 0.00 36.38 34.06 2pwc s VAL 56 CO 0.15 0.00 0.32 -0.13 -0.31 0.00 0.00 175.10 175.13 2pwc s ARG 57 N -3.89 4.21 -0.28 4.82 0.52 -0.42 -2.34 118.95 121.56 2pwc s ARG 57 Ca 0.35 0.09 -0.09 0.00 -0.52 0.00 0.00 55.73 55.56 2pwc s ARG 57 Cb 0.07 -3.48 -0.02 0.00 0.52 0.00 0.00 34.95 32.04 2pwc s ARG 57 CO 0.15 0.11 0.13 -1.14 0.02 0.00 0.00 175.30 174.57 2pwc s GLN 58 N 0.85 3.55 -0.20 3.54 0.74 0.30 -0.70 119.66 127.75 2pwc s GLN 58 Ca 0.16 -0.57 -0.05 0.00 0.05 0.00 0.00 55.36 54.96 2pwc s GLN 58 Cb -0.14 -3.49 -0.02 0.00 1.10 0.00 0.00 33.01 30.46 2pwc s GLN 58 CO 0.05 -0.30 -0.01 0.71 -0.55 0.00 0.00 175.29 175.20 2pwc s TYR 59 N 1.64 3.02 0.18 1.67 1.51 -0.84 -0.82 117.35 123.71 2pwc s TYR 59 Ca 0.06 -0.50 0.01 0.00 -1.01 0.00 0.00 57.07 55.63 2pwc s TYR 59 Cb -0.16 -2.07 -0.04 0.00 -0.11 0.00 0.00 41.96 39.58 2pwc s TYR 59 CO 0.06 -0.26 0.34 -0.51 -1.11 0.00 0.00 175.55 174.07 2pwc s ASP 60 N 0.98 6.36 -1.29 2.29 1.01 -1.26 -0.52 116.67 124.24 2pwc s ASP 60 Ca 0.01 0.27 -0.01 0.00 0.71 0.00 0.00 52.55 53.53 2pwc s ASP 60 Cb -0.14 -1.95 0.01 0.00 1.01 0.00 0.00 42.92 41.84 2pwc s ASP 60 CO 0.01 -0.00 0.84 1.67 0.21 0.00 0.00 175.17 177.91 2pwc n GLN 61 N -0.65 -5.67 -3.60 8.23 7.27 -1.09 -4.89 117.38 116.98 2pwc n GLN 61 Ca -0.06 0.70 -0.36 0.00 0.07 0.00 0.00 57.00 57.35 2pwc n GLN 61 Cb 0.54 -5.46 -0.07 0.00 2.41 0.00 0.00 30.24 27.66 2pwc n GLN 61 CO 0.00 0.00 0.00 0.42 0.07 0.00 0.00 177.06 177.55 2pwc s ILE 62 N -3.53 5.32 0.02 1.69 -1.09 -0.11 -4.73 121.20 118.78 2pwc s ILE 62 Ca 0.08 0.48 -0.30 0.00 -2.23 0.00 0.00 60.65 58.67 2pwc s ILE 62 Cb -0.04 -3.59 -0.04 0.00 -1.58 0.00 0.00 42.46 37.21 2pwc s ILE 62 CO 0.78 0.43 1.07 -0.76 -1.23 0.00 0.00 174.94 175.24 2pwc s LEU 63 N 0.21 4.36 -0.13 2.97 1.02 -1.26 -1.37 118.68 124.48 2pwc s LEU 63 Ca 0.15 1.80 -0.10 0.00 0.02 0.00 0.00 54.13 56.01 2pwc s LEU 63 Cb -0.13 -3.57 0.04 0.00 0.02 0.00 0.00 46.19 42.55 2pwc s LEU 63 CO 0.03 -0.36 0.34 -0.51 0.02 0.00 0.00 176.35 175.87 2pwc s ILE 64 N 1.09 -0.01 -0.14 -0.59 2.07 0.28 -4.47 121.20 119.43 2pwc s ILE 64 Ca 0.55 0.05 -0.04 0.00 -1.41 0.00 0.00 60.65 59.79 2pwc s ILE 64 Cb -0.24 -0.49 -0.03 0.00 0.13 0.00 0.00 42.46 41.82 2pwc s ILE 64 CO 0.28 0.02 0.01 -0.70 -1.91 0.00 0.00 174.94 172.64 2pwc s GLU 65 N 0.63 3.56 -0.25 3.50 2.12 -0.22 -0.78 118.70 127.26 2pwc s GLU 65 Ca -0.04 -0.41 0.01 0.00 0.36 0.00 0.00 54.97 54.89 2pwc s GLU 65 Cb -0.05 -2.98 0.07 0.00 0.26 0.00 0.00 34.13 31.42 2pwc s GLU 65 CO -0.04 0.41 -0.03 0.42 -0.54 0.00 0.00 175.26 175.48 2pwc s ILE 66 N -0.07 1.52 -1.47 -3.70 1.01 0.88 -0.25 121.20 119.12 2pwc s ILE 66 Ca 0.04 -1.31 -0.11 0.00 0.00 0.00 0.00 60.65 59.27 2pwc s ILE 66 Cb -0.13 -1.84 0.07 0.00 0.01 0.00 0.00 42.46 40.57 2pwc s ILE 66 CO 0.02 -0.18 0.81 0.00 0.00 0.00 0.00 174.94 175.59 2pwc n GLY 68 N -1.56 1.72 3.70 0.00 0.00 -1.26 -5.02 105.19 102.77 2pwc n GLY 68 Ca 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.66 2pwc n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2pwc s HIS 69 N -3.22 3.40 0.11 1.61 4.02 -0.25 -5.06 115.29 115.89 2pwc s HIS 69 Ca 0.00 0.49 -0.29 0.00 1.02 0.00 0.00 55.06 56.28 2pwc s HIS 69 Cb 0.00 -2.36 -0.06 0.00 -1.02 0.00 0.00 32.58 29.14 2pwc s HIS 69 CO 0.00 0.14 0.93 0.15 1.02 0.00 0.00 174.74 176.98 2pwc s LYS 70 N 0.81 4.67 0.06 1.40 -0.14 -1.26 -0.08 119.74 125.19 2pwc s LYS 70 Ca 0.14 1.39 0.00 0.00 -1.36 0.00 0.00 55.97 56.15 2pwc s LYS 70 Cb -0.13 -3.37 -0.03 0.00 -1.68 0.00 0.00 37.83 32.61 2pwc s LYS 70 CO 0.04 0.24 -0.05 0.00 -0.76 0.00 0.00 175.35 174.83 2pwc s ALA 71 N -0.08 0.57 -0.22 5.17 0.00 0.04 -4.79 121.76 122.45 2pwc s ALA 71 Ca 0.45 -1.05 -0.04 0.00 0.00 0.00 0.00 51.96 51.32 2pwc s ALA 71 Cb -0.23 0.18 0.09 0.00 0.00 0.00 0.00 23.12 23.16 2pwc s ALA 71 CO 0.29 -0.24 0.20 0.42 0.00 0.00 0.00 175.76 176.43 2pwc s ILE 72 N -2.94 -0.28 0.00 0.00 1.01 -1.25 -0.56 121.20 117.19 2pwc s ILE 72 Ca 0.01 -0.22 0.00 0.00 0.00 0.00 0.00 60.65 60.44 2pwc s ILE 72 Cb 0.01 -0.72 0.00 0.00 0.01 0.00 0.00 42.46 41.75 2pwc s ILE 72 CO -0.05 -0.29 0.00 0.61 0.00 0.00 0.00 174.94 175.21 2pwc n GLY 73 N 5.31 1.64 3.72 6.18 0.00 -0.47 -4.77 105.19 116.79 2pwc n GLY 73 Ca -0.05 -0.78 -0.42 0.00 0.00 0.00 0.00 46.02 44.77 2pwc n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2pwc s THR 74 N -2.53 4.17 -0.15 2.61 2.01 -1.26 -0.93 115.64 119.56 2pwc s THR 74 Ca 0.00 1.66 0.01 0.00 0.31 0.00 0.00 61.69 63.67 2pwc s THR 74 Cb 0.00 -4.06 0.02 0.00 0.01 0.00 0.00 72.50 68.47 2pwc s THR 74 CO 0.00 0.18 -0.17 -0.69 -0.69 0.00 0.00 174.62 173.26 2pwc s VAL 75 N 0.60 1.75 0.23 3.82 1.01 0.32 -4.61 120.40 123.52 2pwc s VAL 75 Ca 0.54 -0.75 -0.09 0.00 0.00 0.00 0.00 61.98 61.68 2pwc s VAL 75 Cb -0.27 -1.60 -0.07 0.00 0.00 0.00 0.00 36.38 34.43 2pwc s VAL 75 CO 0.31 0.49 0.54 -0.76 0.00 0.00 0.00 175.10 175.68 2pwc s LEU 76 N 1.31 4.15 -0.06 3.92 1.43 -0.47 -1.99 118.68 126.97 2pwc s LEU 76 Ca 0.03 0.87 0.02 0.00 -1.03 0.00 0.00 54.13 54.02 2pwc s LEU 76 Cb -0.13 -3.64 0.01 0.00 0.03 0.00 0.00 46.19 42.46 2pwc s LEU 76 CO -0.09 -0.09 -0.11 -0.69 0.23 0.00 0.00 176.35 175.60 2pwc s VAL 77 N -1.85 1.06 -1.06 -1.59 1.01 0.12 -0.27 120.40 117.82 2pwc s VAL 77 Ca 0.46 -0.43 0.00 0.00 0.00 0.00 0.00 61.98 62.01 2pwc s VAL 77 Cb -0.11 -0.98 0.00 0.00 0.00 0.00 0.00 36.38 35.29 2pwc s VAL 77 CO 0.23 0.34 0.00 0.61 0.00 0.00 0.00 175.10 176.28 2pwc n GLY 78 N 3.87 -1.33 2.72 4.51 0.00 -0.75 -1.30 105.19 112.92 2pwc n GLY 78 Ca -0.23 -0.94 -0.42 0.00 0.00 0.00 0.00 46.02 44.43 2pwc n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2pwc n PRO 79 N -0.06 3.22 -2.93 1.61 -0.04 -1.26 -3.87 135.00 131.68 2pwc n PRO 79 Ca 0.00 -2.87 -0.35 0.00 -0.04 0.00 0.00 63.50 60.24 2pwc n PRO 79 Cb 0.00 -3.11 -0.06 0.00 -0.04 0.00 0.00 33.50 30.28 2pwc n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 2pwc s THR 80 N 2.11 4.41 0.45 0.52 -1.32 -1.26 -4.97 115.64 115.58 2pwc s THR 80 Ca 0.47 1.49 0.13 0.00 -1.21 0.00 0.00 61.69 62.58 2pwc s THR 80 Cb 0.13 -3.84 0.22 0.00 -1.51 0.00 0.00 72.50 67.50 2pwc s THR 80 CO -0.06 0.04 2.04 1.55 -2.21 0.00 0.00 174.62 175.98 2pwc h PRO 81 N 2.91 0.12 -3.07 7.08 0.13 -1.97 -3.44 132.00 133.77 2pwc h PRO 81 Ca -0.48 -0.02 -0.08 0.00 -0.87 0.00 0.00 66.00 64.55 2pwc h PRO 81 Cb 1.19 -0.02 -0.17 0.00 0.13 0.00 0.00 31.00 32.12 2pwc h PRO 81 CO 0.64 0.19 -0.15 0.54 -0.23 0.00 0.00 178.00 178.99 2pwc s VAL 82 N -4.91 0.06 0.16 1.56 0.11 -1.26 -5.12 120.40 111.00 2pwc s VAL 82 Ca -0.05 -0.50 -0.34 0.00 -2.93 0.00 0.00 61.98 58.16 2pwc s VAL 82 Cb 0.16 -0.91 -0.13 0.00 -1.53 0.00 0.00 36.38 33.96 2pwc s VAL 82 CO 0.70 -0.28 1.61 0.59 -3.33 0.00 0.00 175.10 174.40 2pwc n ASN 83 N 0.61 3.26 -4.04 3.54 3.02 -1.26 -4.78 115.26 115.61 2pwc n ASN 83 Ca -0.19 1.07 -0.26 0.00 -0.03 0.00 0.00 54.58 55.17 2pwc n ASN 83 Cb 0.59 -1.45 -0.17 0.00 -0.61 0.00 0.00 39.78 38.14 2pwc n ASN 83 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 2pwc s ILE 84 N 1.07 1.31 -0.39 2.41 1.01 0.46 -0.65 121.20 126.42 2pwc s ILE 84 Ca 0.79 -0.56 -0.18 0.00 0.00 0.00 0.00 60.65 60.69 2pwc s ILE 84 Cb -0.65 -1.20 0.01 0.00 0.01 0.00 0.00 42.46 40.64 2pwc s ILE 84 CO 0.37 0.40 0.51 -0.63 0.00 0.00 0.00 174.94 175.59 2pwc s ILE 85 N 0.77 5.00 0.40 2.92 -1.09 -0.06 -1.05 121.20 128.08 2pwc s ILE 85 Ca -0.12 0.06 0.05 0.00 -2.23 0.00 0.00 60.65 58.41 2pwc s ILE 85 Cb -0.16 -4.04 0.07 0.00 -1.58 0.00 0.00 42.46 36.75 2pwc s ILE 85 CO 0.02 -0.37 0.55 0.61 -1.23 0.00 0.00 174.94 174.52 2pwc n GLY 86 N 4.96 1.75 0.25 6.18 0.00 -1.26 -1.42 105.19 115.66 2pwc n GLY 86 Ca -0.05 -2.16 0.08 0.00 0.00 0.00 0.00 46.02 43.89 2pwc n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 2pwc h ARG 87 N 0.00 0.00 -0.46 1.61 3.08 -0.51 -1.43 114.38 116.67 2pwc h ARG 87 Ca -0.18 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 59.86 2pwc h ARG 87 Cb 0.82 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.84 2pwc h ARG 87 CO 0.25 0.08 0.28 -2.95 -1.07 0.00 0.00 179.97 176.56 2pwc h ASN 88 N 0.00 0.54 0.06 7.04 -1.07 -1.70 -1.26 115.58 119.19 2pwc h ASN 88 Ca -0.00 -0.02 -0.20 0.00 0.07 0.00 0.00 56.30 56.15 2pwc h ASN 88 Cb 0.15 -0.14 -0.04 0.00 -2.07 0.00 0.00 38.32 36.23 2pwc h ASN 88 CO 0.01 0.42 -2.14 0.18 0.07 0.00 0.00 177.43 175.96 2pwc n LEU 89 N -4.44 0.08 -0.04 6.14 4.77 -0.89 -3.98 117.00 118.63 2pwc n LEU 89 Ca 0.04 0.03 0.02 0.00 -0.03 0.00 0.00 56.01 56.07 2pwc n LEU 89 Cb 0.07 0.26 0.35 0.00 -2.33 0.00 0.00 43.42 41.77 2pwc n LEU 89 CO 0.36 0.26 1.11 -0.07 -1.33 0.00 0.00 177.39 177.72 2pwc h LEU 90 N 0.00 0.56 -0.77 2.23 3.38 -1.07 -1.65 115.31 117.99 2pwc h LEU 90 Ca -0.29 -0.04 -0.09 0.00 0.09 0.00 0.00 57.88 57.54 2pwc h LEU 90 Cb 1.68 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 42.27 2pwc h LEU 90 CO 0.02 0.46 -0.09 0.71 0.09 0.00 0.00 178.44 179.63 2pwc h THR 91 N 0.64 1.26 -0.49 0.22 1.35 -1.39 -1.15 112.91 113.34 2pwc h THR 91 Ca 0.16 -1.17 -0.02 0.00 -0.55 0.00 0.00 66.41 64.83 2pwc h THR 91 Cb 0.04 1.00 -0.02 0.00 -1.73 0.00 0.00 68.15 67.43 2pwc h THR 91 CO -0.03 0.40 0.20 1.56 -0.25 0.00 0.00 175.52 177.41 2pwc h GLN 92 N 0.76 0.69 -0.05 4.72 4.20 -1.45 -1.54 115.11 122.44 2pwc h GLN 92 Ca 0.13 -0.09 0.00 0.00 0.06 0.00 0.00 58.65 58.74 2pwc h GLN 92 Cb 0.59 -0.13 0.00 0.00 0.30 0.00 0.00 27.48 28.24 2pwc h GLN 92 CO 0.04 0.57 0.00 0.44 -0.67 0.00 0.00 178.83 179.21 2pwc n ILE 93 N -4.36 0.06 -1.28 2.54 -5.35 -0.93 -4.92 119.36 105.12 2pwc n ILE 93 Ca 0.04 -0.22 0.00 0.00 -0.27 0.00 0.00 62.75 62.30 2pwc n ILE 93 Cb 0.15 0.26 0.00 0.00 -1.74 0.00 0.00 39.64 38.31 2pwc n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 2pwc n GLY 94 N 1.11 0.52 3.74 3.28 0.00 -0.58 -5.03 105.19 108.23 2pwc n GLY 94 Ca 0.19 -0.87 -0.41 0.00 0.00 0.00 0.00 46.02 44.93 2pwc n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2pwc s THR 96 N -0.31 0.66 -0.11 0.00 -4.23 -1.26 -4.65 115.64 105.73 2pwc s THR 96 Ca 0.48 -1.95 -0.08 0.00 -1.18 0.00 0.00 61.69 58.96 2pwc s THR 96 Cb -0.28 -1.82 -0.04 0.00 1.34 0.00 0.00 72.50 71.69 2pwc s THR 96 CO 0.34 -0.74 0.17 -0.76 -0.54 0.00 0.00 174.62 173.09 2pwc s LEU 97 N -3.08 4.40 -0.02 4.79 1.43 -1.26 -5.10 118.68 119.83 2pwc s LEU 97 Ca 0.16 0.52 -0.00 0.00 -1.03 0.00 0.00 54.13 53.78 2pwc s LEU 97 Cb 0.06 -2.13 0.03 0.00 0.03 0.00 0.00 46.19 44.17 2pwc s LEU 97 CO -0.02 0.40 0.04 0.20 0.23 0.00 0.00 176.35 177.20 2pwc s ASN 98 N -1.03 0.03 0.00 2.29 -0.87 -1.26 -5.29 114.94 108.80 2pwc s ASN 98 Ca 0.16 0.07 0.00 0.00 -1.57 0.00 0.00 52.86 51.52 2pwc s ASN 98 Cb -0.13 -0.01 0.00 0.00 -0.02 0.00 0.00 41.25 41.09 2pwc s ASN 98 CO 0.05 -0.11 0.00 2.22 -2.57 0.00 0.00 177.10 176.69