#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 3.44 -0.18 0.54 0.74 -1.26 -5.10 119.66 117.84 2pwc s GLN 2 Ca 0.00 -0.61 -0.02 0.00 0.05 0.00 0.00 55.36 54.78 2pwc s GLN 2 Cb 0.00 -2.96 -0.01 0.00 1.10 0.00 0.00 33.01 31.14 2pwc s GLN 2 CO 0.00 -0.07 -0.10 0.42 -0.55 0.00 0.00 175.29 174.99 2pwc s ILE 3 N 1.16 3.06 0.65 -2.34 1.01 -1.26 -5.11 121.20 118.39 2pwc s ILE 3 Ca 0.02 -0.62 -0.15 0.00 0.00 0.00 0.00 60.65 59.90 2pwc s ILE 3 Cb -0.14 -2.34 -0.00 0.00 0.01 0.00 0.00 42.46 39.98 2pwc s ILE 3 CO -0.01 0.48 1.10 0.28 0.00 0.00 0.00 174.94 176.79 2pwc s THR 4 N 1.05 3.35 -0.24 2.92 -1.32 -1.26 -5.00 115.64 115.14 2pwc s THR 4 Ca -0.00 0.61 0.15 0.00 -1.21 0.00 0.00 61.69 61.25 2pwc s THR 4 Cb -0.15 -3.14 0.39 0.00 -1.51 0.00 0.00 72.50 68.09 2pwc s THR 4 CO -0.02 -0.40 1.29 0.18 -2.21 0.00 0.00 174.62 173.46 2pwc n LEU 5 N -2.43 3.15 -0.06 9.08 4.77 -1.26 -4.51 117.00 125.75 2pwc n LEU 5 Ca 0.10 -2.83 0.02 0.00 -0.03 0.00 0.00 56.01 53.27 2pwc n LEU 5 Cb 0.52 -0.43 0.35 0.00 -2.33 0.00 0.00 43.42 41.54 2pwc n LEU 5 CO 0.48 0.68 1.15 -0.50 -1.33 0.00 0.00 177.39 177.86 2pwc h TRP 6 N 1.14 0.64 -2.49 -1.77 4.06 -2.06 -3.43 115.95 112.05 2pwc h TRP 6 Ca 0.00 0.00 -0.52 0.00 2.06 0.00 0.00 58.89 60.43 2pwc h TRP 6 Cb 1.15 -0.21 -0.14 0.00 -1.00 0.00 0.00 29.16 28.96 2pwc h TRP 6 CO 0.27 0.44 -0.62 -0.65 -3.56 0.00 0.00 178.44 174.33 2pwc s GLN 7 N -5.51 1.72 0.21 0.49 1.11 -1.26 -5.11 119.66 111.32 2pwc s GLN 7 Ca -0.09 -1.95 -0.32 0.00 0.01 0.00 0.00 55.36 53.01 2pwc s GLN 7 Cb 0.17 -1.13 -0.13 0.00 -1.01 0.00 0.00 33.01 30.92 2pwc s GLN 7 CO 0.75 -0.12 1.59 0.54 0.01 0.00 0.00 175.29 178.07 2pwc n ARG 8 N -0.75 2.40 -2.53 2.91 1.74 -1.26 -4.86 116.66 114.31 2pwc n ARG 8 Ca -0.03 0.86 -0.42 0.00 -0.77 0.00 0.00 57.85 57.49 2pwc n ARG 8 Cb 0.66 -2.64 -0.01 0.00 -1.02 0.00 0.00 32.46 29.46 2pwc n ARG 8 CO 0.00 0.00 0.00 -1.25 -1.52 0.00 0.00 177.63 174.86 2pwc s PRO 9 N 0.48 3.85 -0.10 5.56 0.04 -1.26 -4.94 135.00 138.63 2pwc s PRO 9 Ca 0.73 -1.92 -0.18 0.00 0.04 0.00 0.00 61.00 59.67 2pwc s PRO 9 Cb -0.59 -5.51 -0.04 0.00 0.04 0.00 0.00 34.50 28.39 2pwc s PRO 9 CO 0.40 -2.42 0.47 -0.51 0.04 0.00 0.00 177.00 174.99 2pwc s LEU 10 N 4.87 4.31 0.20 -3.56 1.43 -1.26 -1.07 118.68 123.60 2pwc s LEU 10 Ca 0.55 0.85 0.03 0.00 -1.03 0.00 0.00 54.13 54.53 2pwc s LEU 10 Cb 0.04 -2.69 -0.05 0.00 0.03 0.00 0.00 46.19 43.52 2pwc s LEU 10 CO 0.08 0.05 -0.00 0.68 0.23 0.00 0.00 176.35 177.39 2pwc s VAL 11 N 0.35 0.88 -0.01 -1.59 -7.23 0.02 -4.96 120.40 107.86 2pwc s VAL 11 Ca 0.26 -2.01 -0.17 0.00 -1.81 0.00 0.00 61.98 58.25 2pwc s VAL 11 Cb -0.15 -2.24 -0.06 0.00 0.56 0.00 0.00 36.38 34.49 2pwc s VAL 11 CO 0.11 -0.39 0.47 -0.89 -0.31 0.00 0.00 175.10 174.08 2pwc s THR 12 N -3.53 4.99 0.26 5.32 2.01 -1.26 -0.80 115.64 122.64 2pwc s THR 12 Ca 0.26 0.97 0.07 0.00 0.31 0.00 0.00 61.69 63.30 2pwc s THR 12 Cb 0.06 -3.79 -0.05 0.00 0.01 0.00 0.00 72.50 68.73 2pwc s THR 12 CO 0.07 0.51 -0.07 0.27 -0.69 0.00 0.00 174.62 174.71 2pwc s ILE 13 N -0.67 1.61 -0.09 1.82 -4.36 0.85 -2.40 121.20 117.96 2pwc s ILE 13 Ca 0.26 -2.14 0.01 0.00 -0.26 0.00 0.00 60.65 58.52 2pwc s ILE 13 Cb -0.17 -2.35 0.02 0.00 1.25 0.00 0.00 42.46 41.21 2pwc s ILE 13 CO 0.14 -0.37 -0.12 -0.75 0.24 0.00 0.00 174.94 174.09 2pwc s LYS 14 N -3.72 1.78 -0.18 0.37 2.20 0.48 -1.24 119.74 119.43 2pwc s LYS 14 Ca 0.28 -0.41 -0.13 0.00 -0.36 0.00 0.00 55.97 55.35 2pwc s LYS 14 Cb 0.03 -1.57 0.05 0.00 -1.51 0.00 0.00 37.83 34.83 2pwc s LYS 14 CO 0.10 -0.07 0.45 -1.50 -0.36 0.00 0.00 175.35 173.97 2pwc s ILE 15 N 1.01 -0.01 -1.74 5.43 2.07 -0.15 -1.06 121.20 126.76 2pwc s ILE 15 Ca -0.08 0.05 0.00 0.00 -1.41 0.00 0.00 60.65 59.21 2pwc s ILE 15 Cb -0.15 -0.65 0.00 0.00 0.13 0.00 0.00 42.46 41.79 2pwc s ILE 15 CO -0.01 0.02 0.00 0.61 -1.91 0.00 0.00 174.94 173.65 2pwc n GLY 16 N 3.66 0.11 2.24 1.50 0.00 -1.26 -0.61 105.19 110.83 2pwc n GLY 16 Ca -0.19 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.81 0.67 3.53 -0.02 0.00 -1.26 -5.02 105.19 102.29 2pwc n GLY 17 Ca -0.22 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.47 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 -0.04 2.68 -0.05 1.61 -0.21 0.22 -5.11 119.66 118.76 2pwc s GLN 18 Ca 0.00 -0.61 -0.20 0.00 0.02 0.00 0.00 55.36 54.57 2pwc s GLN 18 Cb 0.00 -2.51 -0.05 0.00 1.00 0.00 0.00 33.01 31.45 2pwc s GLN 18 CO 0.00 0.63 0.56 -0.51 -2.12 0.00 0.00 175.29 173.85 2pwc s LEU 19 N -0.73 4.35 0.04 2.90 1.43 -1.26 -0.97 118.68 124.44 2pwc s LEU 19 Ca 0.11 1.03 -0.04 0.00 -1.03 0.00 0.00 54.13 54.20 2pwc s LEU 19 Cb -0.11 -2.84 -0.02 0.00 0.03 0.00 0.00 46.19 43.25 2pwc s LEU 19 CO 0.01 0.05 0.06 -0.54 0.23 0.00 0.00 176.35 176.16 2pwc s LYS 20 N 0.20 0.59 -0.07 1.70 1.02 -0.38 -4.98 119.74 117.83 2pwc s LYS 20 Ca 0.30 -0.86 -0.15 0.00 0.02 0.00 0.00 55.97 55.28 2pwc s LYS 20 Cb -0.17 0.22 -0.05 0.00 -0.52 0.00 0.00 37.83 37.31 2pwc s LYS 20 CO 0.15 -0.14 0.38 -2.00 -0.92 0.00 0.00 175.35 172.81 2pwc s GLU 21 N -2.89 4.04 0.02 1.68 2.12 -1.26 -0.10 118.70 122.30 2pwc s GLU 21 Ca -0.03 0.31 -0.10 0.00 0.36 0.00 0.00 54.97 55.52 2pwc s GLU 21 Cb 0.01 -3.30 0.01 0.00 0.26 0.00 0.00 34.13 31.10 2pwc s GLU 21 CO -0.06 0.50 0.19 0.00 -0.54 0.00 0.00 175.26 175.35 2pwc s ALA 22 N -0.41 -0.42 -0.17 6.30 0.00 0.02 -4.50 121.76 122.58 2pwc s ALA 22 Ca 0.22 -0.12 -0.20 0.00 0.00 0.00 0.00 51.96 51.86 2pwc s ALA 22 Cb -0.15 0.18 -0.03 0.00 0.00 0.00 0.00 23.12 23.12 2pwc s ALA 22 CO 0.10 -0.28 0.60 -1.17 0.00 0.00 0.00 175.76 175.00 2pwc s LEU 23 N -1.68 4.19 -0.43 0.00 2.96 -0.03 -0.80 118.68 122.88 2pwc s LEU 23 Ca -0.10 0.85 -0.29 0.00 -0.22 0.00 0.00 54.13 54.37 2pwc s LEU 23 Cb -0.04 -2.86 0.01 0.00 0.50 0.00 0.00 46.19 43.81 2pwc s LEU 23 CO -0.00 -0.19 1.35 -0.76 -1.32 0.00 0.00 176.35 175.42 2pwc s LEU 24 N 1.52 3.59 -0.31 -0.68 1.43 -0.23 -0.47 118.68 123.53 2pwc s LEU 24 Ca 0.29 0.73 0.03 0.00 -1.03 0.00 0.00 54.13 54.15 2pwc s LEU 24 Cb -0.16 -3.54 0.09 0.00 0.03 0.00 0.00 46.19 42.61 2pwc s LEU 24 CO 0.11 -1.40 0.02 -0.62 0.23 0.00 0.00 176.35 174.69 2pwc s ASP 25 N 3.62 4.48 0.23 2.29 -1.08 -0.46 -4.77 116.67 120.96 2pwc s ASP 25 Ca 0.58 -1.82 0.25 0.00 -0.52 0.00 0.00 52.55 51.04 2pwc s ASP 25 Cb -0.12 -1.44 0.91 0.00 -1.46 0.00 0.00 42.92 40.81 2pwc s ASP 25 CO 0.33 -0.33 1.74 0.35 0.52 0.00 0.00 175.17 177.77 2pwc n THR 26 N 4.43 0.72 0.18 1.71 -2.24 -1.26 -2.73 114.28 115.08 2pwc n THR 26 Ca -0.02 0.02 0.11 0.00 -2.27 0.00 0.00 64.05 61.88 2pwc n THR 26 Cb 0.42 -0.91 0.11 0.00 -2.10 0.00 0.00 70.33 67.85 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 3.24 0.00 -5.58 3.38 0.00 -1.95 -3.45 103.07 98.71 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 0.58 0.00 0.00 0.00 0.00 176.54 177.12 2pwc s ALA 28 N -3.23 3.65 0.31 3.60 0.00 -1.10 -4.93 121.76 120.06 2pwc s ALA 28 Ca 0.04 -0.05 0.04 0.00 0.00 0.00 0.00 51.96 51.99 2pwc s ALA 28 Cb 0.07 -3.38 0.51 0.00 0.00 0.00 0.00 23.12 20.31 2pwc s ALA 28 CO 0.71 -0.99 1.79 -0.44 0.00 0.00 0.00 175.76 176.83 2pwc h ASP 29 N 7.64 0.45 -3.19 0.00 3.32 -1.87 -0.49 116.42 122.29 2pwc h ASP 29 Ca -0.22 -0.13 -0.58 0.00 0.02 0.00 0.00 57.03 56.13 2pwc h ASP 29 Cb 1.08 -0.12 -0.17 0.00 0.22 0.00 0.00 39.33 40.34 2pwc h ASP 29 CO 0.91 0.64 -0.79 -1.81 -1.72 0.00 0.00 179.24 176.47 2pwc s ASP 30 N -6.80 3.08 -0.06 6.45 1.01 -1.26 -3.04 116.67 116.06 2pwc s ASP 30 Ca -0.07 -0.90 -0.27 0.00 0.71 0.00 0.00 52.55 52.02 2pwc s ASP 30 Cb 0.14 -0.21 -0.03 0.00 1.01 0.00 0.00 42.92 43.83 2pwc s ASP 30 CO 0.78 0.02 0.87 -0.89 0.21 0.00 0.00 175.17 176.16 2pwc s THR 31 N -2.05 4.92 -0.06 -1.27 2.01 -1.26 -3.68 115.64 114.25 2pwc s THR 31 Ca 0.20 1.80 -0.01 0.00 0.31 0.00 0.00 61.69 63.99 2pwc s THR 31 Cb -0.06 -4.20 0.03 0.00 0.01 0.00 0.00 72.50 68.27 2pwc s THR 31 CO 0.09 0.16 -0.01 -0.69 -0.69 0.00 0.00 174.62 173.48 2pwc s VAL 32 N 1.20 0.39 0.21 3.82 1.01 -0.54 -0.78 120.40 125.70 2pwc s VAL 32 Ca 0.45 0.07 0.11 0.00 0.00 0.00 0.00 61.98 62.61 2pwc s VAL 32 Cb -0.19 -0.51 -0.04 0.00 0.00 0.00 0.00 36.38 35.63 2pwc s VAL 32 CO 0.22 0.24 -0.21 -0.76 0.00 0.00 0.00 175.10 174.59 2pwc s LEU 33 N 1.68 2.55 1.07 3.92 1.43 0.80 -0.67 118.68 129.46 2pwc s LEU 33 Ca 0.00 -0.85 -0.12 0.00 -1.03 0.00 0.00 54.13 52.13 2pwc s LEU 33 Cb -0.13 -1.24 0.21 0.00 0.03 0.00 0.00 46.19 45.07 2pwc s LEU 33 CO -0.04 0.10 0.94 -1.84 0.23 0.00 0.00 176.35 175.74 2pwc n GLU 34 N 0.06 -1.59 -1.68 1.70 0.28 -1.26 -2.06 120.64 116.09 2pwc n GLU 34 Ca -0.11 -0.42 -0.45 0.00 -0.16 0.00 0.00 57.16 56.02 2pwc n GLU 34 Cb 0.57 -2.18 -0.03 0.00 1.43 0.00 0.00 31.44 31.23 2pwc n GLU 34 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 2pwc n GLU 35 N -4.28 2.20 -3.84 3.44 -0.58 -1.21 -4.53 120.64 111.85 2pwc n GLU 35 Ca 0.06 0.79 -0.06 0.00 -0.42 0.00 0.00 57.16 57.52 2pwc n GLU 35 Cb 0.54 -2.51 -0.02 0.00 -0.57 0.00 0.00 31.44 28.88 2pwc n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 2pwc s MET 36 N 0.05 1.68 -0.08 3.49 0.23 -1.26 -5.02 119.30 118.39 2pwc s MET 36 Ca 0.71 -0.92 -0.11 0.00 -1.03 0.00 0.00 55.69 54.34 2pwc s MET 36 Cb -0.63 0.57 -0.05 0.00 -1.53 0.00 0.00 34.83 33.20 2pwc s MET 36 CO 0.45 -0.77 0.26 -1.54 -2.03 0.00 0.00 175.02 171.39 2pwc s SER 37 N -2.92 6.56 0.09 -1.18 1.04 -1.26 -5.02 113.70 111.01 2pwc s SER 37 Ca 0.11 0.67 0.04 0.00 0.48 0.00 0.00 55.95 57.24 2pwc s SER 37 Cb -0.05 -2.15 -0.03 0.00 0.10 0.00 0.00 66.02 63.88 2pwc s SER 37 CO 0.06 0.34 -0.10 -0.76 0.98 0.00 0.00 173.24 173.76 2pwc s LEU 38 N -0.89 2.38 0.49 2.42 1.43 -1.26 -4.93 118.68 118.31 2pwc s LEU 38 Ca 0.18 -0.77 -0.19 0.00 -1.03 0.00 0.00 54.13 52.32 2pwc s LEU 38 Cb -0.14 -0.29 -0.08 0.00 0.03 0.00 0.00 46.19 45.70 2pwc s LEU 38 CO 0.08 -0.25 1.01 -2.16 0.23 0.00 0.00 176.35 175.26 2pwc s PRO 39 N -2.58 3.88 0.24 1.29 0.04 -1.26 -4.94 135.00 131.67 2pwc s PRO 39 Ca 0.03 1.22 0.00 0.00 0.04 0.00 0.00 61.00 62.29 2pwc s PRO 39 Cb -0.04 -2.12 0.00 0.00 0.04 0.00 0.00 34.50 32.38 2pwc s PRO 39 CO 0.00 -0.35 0.00 0.41 0.04 0.00 0.00 177.00 177.10 2pwc n GLY 40 N -0.61 -1.77 3.85 0.56 0.00 -1.26 -4.96 105.19 100.99 2pwc n GLY 40 Ca 0.08 -1.91 -0.32 0.00 0.00 0.00 0.00 46.02 43.87 2pwc n GLY 40 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 2pwc s ARG 41 N 0.00 3.86 0.16 1.61 1.04 -1.26 -5.09 118.95 119.27 2pwc s ARG 41 Ca 0.00 0.91 -0.06 0.00 -1.04 0.00 0.00 55.73 55.54 2pwc s ARG 41 Cb 0.00 -2.12 -0.02 0.00 -2.04 0.00 0.00 34.95 30.77 2pwc s ARG 41 CO 0.00 -0.34 0.20 1.67 -0.04 0.00 0.00 175.30 176.79 2pwc s TRP 42 N -2.75 0.60 0.03 5.89 1.48 -1.26 -4.43 118.94 118.50 2pwc s TRP 42 Ca 0.58 -0.96 -0.03 0.00 -1.06 0.00 0.00 56.10 54.63 2pwc s TRP 42 Cb -0.10 -0.22 -0.02 0.00 -1.16 0.00 0.00 33.47 31.97 2pwc s TRP 42 CO 0.36 -0.65 0.04 -1.59 -4.06 0.00 0.00 176.95 171.05 2pwc s LYS 43 N -4.01 0.46 0.56 3.25 -2.85 -0.80 -4.90 119.74 111.45 2pwc s LYS 43 Ca 0.21 -0.69 -0.18 0.00 -1.00 0.00 0.00 55.97 54.31 2pwc s LYS 43 Cb 0.05 0.17 -0.05 0.00 -2.06 0.00 0.00 37.83 35.94 2pwc s LYS 43 CO 0.01 -0.10 1.07 -1.25 0.10 0.00 0.00 175.35 175.19 2pwc s PRO 44 N -2.08 3.40 0.03 1.78 0.04 -1.26 -0.09 135.00 136.82 2pwc s PRO 44 Ca -0.10 1.35 -0.13 0.00 0.04 0.00 0.00 61.00 62.16 2pwc s PRO 44 Cb -0.05 -2.04 0.02 0.00 0.04 0.00 0.00 34.50 32.47 2pwc s PRO 44 CO -0.03 -0.76 0.28 0.21 0.04 0.00 0.00 177.00 176.74 2pwc s LYS 45 N -3.69 0.76 -0.08 4.56 2.20 -0.59 -4.85 119.74 118.05 2pwc s LYS 45 Ca 0.67 -0.49 0.03 0.00 -0.36 0.00 0.00 55.97 55.82 2pwc s LYS 45 Cb -0.18 0.32 -0.01 0.00 -1.51 0.00 0.00 37.83 36.45 2pwc s LYS 45 CO 0.31 -0.23 -0.19 -1.64 -0.36 0.00 0.00 175.35 173.24 2pwc s MET 46 N -2.36 2.83 0.10 4.03 -1.94 -1.26 -0.59 119.30 120.11 2pwc s MET 46 Ca -0.06 -0.79 0.07 0.00 -1.71 0.00 0.00 55.69 53.20 2pwc s MET 46 Cb -0.02 -2.37 -0.03 0.00 2.01 0.00 0.00 34.83 34.42 2pwc s MET 46 CO -0.02 0.37 -0.17 0.96 -0.01 0.00 0.00 175.02 176.15 2pwc s ILE 47 N -0.11 1.44 0.20 2.53 -4.36 -0.55 -4.96 121.20 115.39 2pwc s ILE 47 Ca -0.03 -1.51 -0.12 0.00 -0.26 0.00 0.00 60.65 58.73 2pwc s ILE 47 Cb -0.14 -1.39 0.00 0.00 1.25 0.00 0.00 42.46 42.18 2pwc s ILE 47 CO 0.04 -0.19 0.41 -0.83 0.24 0.00 0.00 174.94 174.61 2pwc s GLY 48 N -1.98 0.39 0.00 6.27 0.00 -1.26 0.04 107.32 110.78 2pwc s GLY 48 Ca 0.04 -0.74 0.00 0.00 0.00 0.00 0.00 44.72 44.02 2pwc s GLY 48 CO 0.03 -0.63 0.00 0.61 0.00 0.00 0.00 173.10 173.11 2pwc n GLY 49 N -0.31 1.90 3.76 0.20 0.00 -0.50 -4.96 105.19 105.28 2pwc n GLY 49 Ca -0.06 -0.50 -0.41 0.00 0.00 0.00 0.00 46.02 45.05 2pwc n GLY 49 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 2pwc s ILE 50 N -1.72 2.36 0.00 -0.61 -4.36 -1.26 -0.74 121.20 114.87 2pwc s ILE 50 Ca 0.00 0.34 0.00 0.00 -0.26 0.00 0.00 60.65 60.73 2pwc s ILE 50 Cb 0.00 -3.21 0.00 0.00 1.25 0.00 0.00 42.46 40.50 2pwc s ILE 50 CO 0.00 0.07 0.00 0.61 0.24 0.00 0.00 174.94 175.86 2pwc n GLY 51 N 1.29 2.89 0.00 6.27 0.00 -1.26 -4.96 105.19 109.42 2pwc n GLY 51 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.05 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 -0.90 -0.31 3.65 -0.02 0.00 0.08 -5.07 105.19 102.61 2pwc n GLY 52 Ca 0.00 -2.22 -0.27 0.00 0.00 0.00 0.00 46.02 43.53 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 0.00 2.83 0.13 1.61 0.40 -1.26 -1.41 117.98 120.28 2pwc s PHE 53 Ca 0.00 -0.13 0.06 0.00 -0.60 0.00 0.00 56.93 56.26 2pwc s PHE 53 Cb 0.00 -1.39 -0.04 0.00 0.51 0.00 0.00 43.02 42.10 2pwc s PHE 53 CO 0.00 0.50 -0.14 0.96 0.70 0.00 0.00 175.22 177.24 2pwc s ILE 54 N -1.63 1.37 -0.05 0.64 -4.36 0.11 -4.96 121.20 112.31 2pwc s ILE 54 Ca 0.26 -1.78 -0.20 0.00 -0.26 0.00 0.00 60.65 58.67 2pwc s ILE 54 Cb -0.10 -1.60 -0.05 0.00 1.25 0.00 0.00 42.46 41.96 2pwc s ILE 54 CO 0.18 -0.44 0.56 -0.75 0.24 0.00 0.00 174.94 174.72 2pwc s LYS 55 N -2.81 4.31 0.21 0.37 2.20 -1.26 -1.49 119.74 121.27 2pwc s LYS 55 Ca 0.11 0.64 0.03 0.00 -0.36 0.00 0.00 55.97 56.39 2pwc s LYS 55 Cb -0.04 -3.38 -0.05 0.00 -1.51 0.00 0.00 37.83 32.85 2pwc s LYS 55 CO 0.03 0.29 -0.02 0.14 -0.36 0.00 0.00 175.35 175.44 2pwc s VAL 56 N 0.12 1.00 -0.19 4.02 -7.23 0.24 -4.45 120.40 113.92 2pwc s VAL 56 Ca 0.30 -2.03 -0.09 0.00 -1.81 0.00 0.00 61.98 58.35 2pwc s VAL 56 Cb -0.17 -2.25 -0.05 0.00 0.56 0.00 0.00 36.38 34.47 2pwc s VAL 56 CO 0.15 -0.40 0.11 -0.13 -0.31 0.00 0.00 175.10 174.52 2pwc s ARG 57 N -3.86 4.07 -0.30 4.82 0.52 0.44 -1.54 118.95 123.10 2pwc s ARG 57 Ca 0.26 -0.25 -0.12 0.00 -0.52 0.00 0.00 55.73 55.11 2pwc s ARG 57 Cb 0.05 -3.34 -0.04 0.00 0.52 0.00 0.00 34.95 32.14 2pwc s ARG 57 CO 0.07 0.33 0.22 -1.14 0.02 0.00 0.00 175.30 174.80 2pwc s GLN 58 N 0.25 3.80 -0.15 3.54 0.74 0.87 -1.07 119.66 127.64 2pwc s GLN 58 Ca 0.07 -0.41 -0.03 0.00 0.05 0.00 0.00 55.36 55.05 2pwc s GLN 58 Cb -0.11 -3.71 -0.02 0.00 1.10 0.00 0.00 33.01 30.26 2pwc s GLN 58 CO -0.01 -0.28 -0.06 0.71 -0.55 0.00 0.00 175.29 175.10 2pwc s TYR 59 N 1.77 2.96 0.29 1.67 1.51 -0.16 -1.91 117.35 123.49 2pwc s TYR 59 Ca 0.07 -0.39 0.06 0.00 -1.01 0.00 0.00 57.07 55.81 2pwc s TYR 59 Cb -0.16 -1.92 -0.02 0.00 -0.11 0.00 0.00 41.96 39.74 2pwc s TYR 59 CO 0.11 -0.08 0.37 -0.51 -1.11 0.00 0.00 175.55 174.33 2pwc s ASP 60 N 0.33 5.91 -1.33 2.29 1.01 -1.26 -0.29 116.67 123.33 2pwc s ASP 60 Ca -0.06 -0.17 -0.00 0.00 0.71 0.00 0.00 52.55 53.03 2pwc s ASP 60 Cb -0.15 -1.41 -0.00 0.00 1.01 0.00 0.00 42.92 42.38 2pwc s ASP 60 CO 0.04 -0.26 0.61 0.00 0.21 0.00 0.00 175.17 175.77 2pwc n GLN 61 N -1.47 -4.34 -3.89 8.23 6.02 -1.17 -4.91 117.38 115.85 2pwc n GLN 61 Ca -0.04 0.55 -0.37 0.00 -0.01 0.00 0.00 57.00 57.13 2pwc n GLN 61 Cb 0.58 -4.96 -0.06 0.00 1.02 0.00 0.00 30.24 26.82 2pwc n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 2pwc s ILE 62 N -3.76 5.45 -0.06 5.09 -1.09 0.28 -4.80 121.20 122.31 2pwc s ILE 62 Ca 0.01 0.19 -0.20 0.00 -2.23 0.00 0.00 60.65 58.41 2pwc s ILE 62 Cb -0.00 -3.38 -0.05 0.00 -1.58 0.00 0.00 42.46 37.45 2pwc s ILE 62 CO 0.84 0.60 0.58 -1.48 -1.23 0.00 0.00 174.94 174.24 2pwc s LEU 63 N -0.89 4.35 0.00 2.97 2.34 -1.26 -1.51 118.68 124.68 2pwc s LEU 63 Ca 0.14 1.05 -0.01 0.00 0.06 0.00 0.00 54.13 55.37 2pwc s LEU 63 Cb -0.12 -2.88 -0.01 0.00 -0.56 0.00 0.00 46.19 42.63 2pwc s LEU 63 CO 0.03 0.03 0.01 -0.51 -1.06 0.00 0.00 176.35 174.85 2pwc s ILE 64 N 0.28 0.04 -0.16 1.48 2.07 -0.40 -4.54 121.20 119.98 2pwc s ILE 64 Ca 0.31 -0.36 -0.03 0.00 -1.41 0.00 0.00 60.65 59.15 2pwc s ILE 64 Cb -0.17 -0.14 -0.02 0.00 0.13 0.00 0.00 42.46 42.26 2pwc s ILE 64 CO 0.15 -0.20 -0.06 -1.61 -1.91 0.00 0.00 174.94 171.31 2pwc s GLU 65 N -0.59 3.58 -0.25 3.50 2.02 -0.22 -0.33 118.70 126.40 2pwc s GLU 65 Ca -0.07 -0.57 0.02 0.00 0.02 0.00 0.00 54.97 54.37 2pwc s GLU 65 Cb -0.04 -2.86 0.07 0.00 0.10 0.00 0.00 34.13 31.39 2pwc s GLU 65 CO -0.00 0.19 -0.05 0.42 0.02 0.00 0.00 175.26 175.84 2pwc s ILE 66 N 0.47 1.75 -1.50 -1.63 1.01 0.25 -0.39 121.20 121.15 2pwc s ILE 66 Ca -0.05 -1.45 -0.10 0.00 0.00 0.00 0.00 60.65 59.05 2pwc s ILE 66 Cb -0.15 -2.01 0.07 0.00 0.01 0.00 0.00 42.46 40.39 2pwc s ILE 66 CO 0.03 -0.15 0.84 0.00 0.00 0.00 0.00 174.94 175.66 2pwc n GLY 68 N -1.66 2.51 3.71 0.00 0.00 -1.26 -5.00 105.19 103.49 2pwc n GLY 68 Ca -0.06 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.60 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 -3.09 3.41 0.12 1.61 4.02 0.23 -5.06 115.29 116.53 2pwc s HIS 69 Ca 0.00 0.41 -0.27 0.00 1.02 0.00 0.00 55.06 56.22 2pwc s HIS 69 Cb 0.00 -2.26 -0.07 0.00 -1.02 0.00 0.00 32.58 29.23 2pwc s HIS 69 CO 0.00 0.22 0.83 -1.59 1.02 0.00 0.00 174.74 175.22 2pwc s LYS 70 N 0.57 4.61 0.13 1.40 0.00 -1.26 -0.59 119.74 124.61 2pwc s LYS 70 Ca 0.11 1.23 -0.06 0.00 0.00 0.00 0.00 55.97 57.26 2pwc s LYS 70 Cb -0.12 -3.32 -0.02 0.00 0.00 0.00 0.00 37.83 34.37 2pwc s LYS 70 CO 0.01 0.40 0.18 0.00 0.00 0.00 0.00 175.35 175.94 2pwc s ALA 71 N -0.55 0.25 -0.02 0.59 0.00 0.54 -4.87 121.76 117.70 2pwc s ALA 71 Ca 0.40 -1.03 0.05 0.00 0.00 0.00 0.00 51.96 51.37 2pwc s ALA 71 Cb -0.23 0.74 -0.01 0.00 0.00 0.00 0.00 23.12 23.63 2pwc s ALA 71 CO 0.27 -0.55 -0.16 0.42 0.00 0.00 0.00 175.76 175.73 2pwc s ILE 72 N -3.97 1.33 -1.49 0.00 1.09 -1.26 -1.27 121.20 115.63 2pwc s ILE 72 Ca 0.16 -0.70 0.00 0.00 -1.10 0.00 0.00 60.65 59.01 2pwc s ILE 72 Cb 0.05 -1.12 0.00 0.00 -1.06 0.00 0.00 42.46 40.33 2pwc s ILE 72 CO -0.02 0.38 0.00 0.61 -0.10 0.00 0.00 174.94 175.81 2pwc n GLY 73 N 2.84 -1.43 3.73 6.18 0.00 -0.57 -4.92 105.19 111.02 2pwc n GLY 73 Ca -0.16 -1.00 -0.41 0.00 0.00 0.00 0.00 46.02 44.45 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 -2.59 4.37 -0.05 2.61 2.01 -1.26 -0.56 115.64 120.17 2pwc s THR 74 Ca 0.00 2.03 0.04 0.00 0.31 0.00 0.00 61.69 64.07 2pwc s THR 74 Cb 0.00 -4.29 -0.00 0.00 0.01 0.00 0.00 72.50 68.21 2pwc s THR 74 CO 0.00 0.34 -0.18 -0.69 -0.69 0.00 0.00 174.62 173.41 2pwc s VAL 75 N -0.21 1.49 -0.09 3.82 1.01 0.61 -4.50 120.40 122.52 2pwc s VAL 75 Ca 0.46 -0.73 -0.05 0.00 0.00 0.00 0.00 61.98 61.66 2pwc s VAL 75 Cb -0.24 -1.29 -0.04 0.00 0.00 0.00 0.00 36.38 34.81 2pwc s VAL 75 CO 0.31 0.43 0.11 -0.76 0.00 0.00 0.00 175.10 175.18 2pwc s LEU 76 N 0.15 4.15 -0.08 3.92 1.43 0.04 -0.99 118.68 127.30 2pwc s LEU 76 Ca -0.07 0.35 0.02 0.00 -1.03 0.00 0.00 54.13 53.40 2pwc s LEU 76 Cb -0.13 -2.08 0.01 0.00 0.03 0.00 0.00 46.19 44.03 2pwc s LEU 76 CO 0.03 0.38 -0.13 -0.69 0.23 0.00 0.00 176.35 176.17 2pwc s VAL 77 N -1.04 1.28 -1.10 -1.59 1.01 -0.23 -0.14 120.40 118.60 2pwc s VAL 77 Ca 0.16 -0.54 0.00 0.00 0.00 0.00 0.00 61.98 61.60 2pwc s VAL 77 Cb -0.12 -1.17 0.00 0.00 0.00 0.00 0.00 36.38 35.09 2pwc s VAL 77 CO 0.06 0.39 0.00 0.61 0.00 0.00 0.00 175.10 176.16 2pwc n GLY 78 N 3.99 -1.29 2.25 4.51 0.00 -0.88 -0.42 105.19 113.36 2pwc n GLY 78 Ca -0.21 -0.91 -0.32 0.00 0.00 0.00 0.00 46.02 44.58 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 -0.02 3.23 -2.96 1.61 -0.04 -1.26 -3.35 135.00 132.22 2pwc n PRO 79 Ca 0.00 -1.88 -0.38 0.00 -0.04 0.00 0.00 63.50 61.19 2pwc n PRO 79 Cb 0.00 -2.60 -0.06 0.00 -0.04 0.00 0.00 33.50 30.80 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 1.96 4.36 -1.36 0.52 -1.32 -1.26 -4.95 115.64 113.59 2pwc s THR 80 Ca 0.68 1.66 0.26 0.00 -1.21 0.00 0.00 61.69 63.07 2pwc s THR 80 Cb 0.21 -4.07 0.41 0.00 -1.51 0.00 0.00 72.50 67.54 2pwc s THR 80 CO -0.04 0.39 1.85 -0.81 -2.21 0.00 0.00 174.62 173.80 2pwc n PRO 81 N 1.21 0.31 -3.74 7.08 -0.04 -1.26 -4.66 135.00 133.90 2pwc n PRO 81 Ca -0.03 0.05 -0.13 0.00 -0.04 0.00 0.00 63.50 63.35 2pwc n PRO 81 Cb 0.49 -1.50 -0.10 0.00 -0.04 0.00 0.00 33.50 32.35 2pwc n PRO 81 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 2pwc s VAL 82 N -2.64 -0.00 0.07 0.52 0.11 -1.26 -5.11 120.40 112.09 2pwc s VAL 82 Ca 0.22 0.01 -0.31 0.00 -2.93 0.00 0.00 61.98 58.98 2pwc s VAL 82 Cb 0.17 -0.55 -0.06 0.00 -1.53 0.00 0.00 36.38 34.42 2pwc s VAL 82 CO 0.40 0.00 1.22 0.20 -3.33 0.00 0.00 175.10 173.60 2pwc s ASN 83 N 0.32 7.05 -0.12 3.54 0.01 -1.26 -4.73 114.94 119.75 2pwc s ASN 83 Ca -0.01 2.05 0.02 0.00 -0.71 0.00 0.00 52.86 54.21 2pwc s ASN 83 Cb -0.03 -2.58 0.01 0.00 0.41 0.00 0.00 41.25 39.06 2pwc s ASN 83 CO -0.01 -0.49 -0.19 -0.63 -1.51 0.00 0.00 177.10 174.27 2pwc s ILE 84 N 1.08 1.78 -0.38 0.60 -1.09 0.15 -0.85 121.20 122.49 2pwc s ILE 84 Ca 0.59 -0.82 -0.16 0.00 -2.23 0.00 0.00 60.65 58.03 2pwc s ILE 84 Cb -0.30 -1.58 0.00 0.00 -1.58 0.00 0.00 42.46 39.00 2pwc s ILE 84 CO 0.29 0.50 0.39 -0.63 -1.23 0.00 0.00 174.94 174.26 2pwc s ILE 85 N 0.78 5.14 0.68 2.92 -1.09 0.38 -1.46 121.20 128.55 2pwc s ILE 85 Ca -0.10 -0.15 0.02 0.00 -2.23 0.00 0.00 60.65 58.19 2pwc s ILE 85 Cb -0.16 -3.91 0.11 0.00 -1.58 0.00 0.00 42.46 36.92 2pwc s ILE 85 CO 0.01 -0.24 0.93 -0.83 -1.23 0.00 0.00 174.94 173.59 2pwc s GLY 86 N 1.76 1.76 0.50 6.18 0.00 -1.24 -1.36 107.32 114.91 2pwc s GLY 86 Ca 0.11 -1.80 0.18 0.00 0.00 0.00 0.00 44.72 43.22 2pwc s GLY 86 CO 0.12 -1.27 2.05 3.21 0.00 0.00 0.00 173.10 177.20 2pwc h ARG 87 N -0.33 0.13 0.00 2.90 3.08 -1.14 0.13 114.38 119.15 2pwc h ARG 87 Ca -0.35 -0.01 -0.01 0.00 0.07 0.00 0.00 59.98 59.68 2pwc h ARG 87 Cb 1.27 -0.03 -0.00 0.00 0.08 0.00 0.00 29.97 31.29 2pwc h ARG 87 CO 0.41 0.09 -0.03 -2.95 -1.07 0.00 0.00 179.97 176.41 2pwc h ASN 88 N 0.13 0.00 0.00 7.04 -1.07 -1.80 -1.30 115.58 118.58 2pwc h ASN 88 Ca 0.17 0.00 -0.27 0.00 0.07 0.00 0.00 56.30 56.27 2pwc h ASN 88 Cb 0.51 0.00 -0.05 0.00 -2.07 0.00 0.00 38.32 36.71 2pwc h ASN 88 CO -0.02 0.03 -2.03 0.18 0.07 0.00 0.00 177.43 175.66 2pwc n LEU 89 N -4.07 0.79 -0.10 6.14 4.77 -0.53 -4.43 117.00 119.56 2pwc n LEU 89 Ca -0.03 -0.03 0.09 0.00 -0.03 0.00 0.00 56.01 56.02 2pwc n LEU 89 Cb 0.12 0.09 0.45 0.00 -2.33 0.00 0.00 43.42 41.75 2pwc n LEU 89 CO 0.30 0.48 1.19 -0.07 -1.33 0.00 0.00 177.39 177.97 2pwc h LEU 90 N 0.00 0.47 -1.21 2.23 3.38 -0.76 -1.71 115.31 117.71 2pwc h LEU 90 Ca -0.41 0.01 -0.05 0.00 0.09 0.00 0.00 57.88 57.52 2pwc h LEU 90 Cb 1.84 -0.09 -0.02 0.00 0.09 0.00 0.00 40.66 42.48 2pwc h LEU 90 CO -0.00 0.30 0.03 0.71 0.09 0.00 0.00 178.44 179.57 2pwc h THR 91 N 0.53 1.20 0.00 0.22 1.35 -1.46 -1.67 112.91 113.08 2pwc h THR 91 Ca 0.27 -0.76 -0.03 0.00 -0.55 0.00 0.00 66.41 65.34 2pwc h THR 91 Cb 0.38 0.88 -0.00 0.00 -1.73 0.00 0.00 68.15 67.67 2pwc h THR 91 CO -0.08 0.27 -0.13 1.56 -0.25 0.00 0.00 175.52 176.89 2pwc h GLN 92 N 0.56 0.00 -0.34 4.72 1.08 -1.53 -1.52 115.11 118.07 2pwc h GLN 92 Ca 0.12 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.32 2pwc h GLN 92 Cb 0.31 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.74 2pwc h GLN 92 CO 0.01 0.13 0.00 0.44 -0.95 0.00 0.00 178.83 178.46 2pwc n ILE 93 N -3.26 0.44 -1.02 2.54 -5.35 -1.11 -4.94 119.36 106.66 2pwc n ILE 93 Ca 0.01 -0.66 0.00 0.00 -0.27 0.00 0.00 62.75 61.83 2pwc n ILE 93 Cb 0.39 0.85 0.00 0.00 -1.74 0.00 0.00 39.64 39.14 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 1.43 0.50 3.72 3.28 0.00 -0.57 -5.00 105.19 108.55 2pwc n GLY 94 Ca 0.19 -0.89 -0.41 0.00 0.00 0.00 0.00 46.02 44.90 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 0.47 1.14 0.01 0.00 -4.23 -1.26 -4.73 115.64 107.03 2pwc s THR 96 Ca 0.48 -2.06 -0.18 0.00 -1.18 0.00 0.00 61.69 58.75 2pwc s THR 96 Cb -0.22 -1.92 -0.06 0.00 1.34 0.00 0.00 72.50 71.65 2pwc s THR 96 CO 0.28 -0.69 0.51 -0.76 -0.54 0.00 0.00 174.62 173.42 2pwc s LEU 97 N -3.18 4.45 -0.05 4.79 1.43 -1.26 -5.09 118.68 119.77 2pwc s LEU 97 Ca 0.18 1.08 -0.02 0.00 -1.03 0.00 0.00 54.13 54.34 2pwc s LEU 97 Cb 0.03 -2.77 0.03 0.00 0.03 0.00 0.00 46.19 43.51 2pwc s LEU 97 CO 0.02 0.22 0.10 0.20 0.23 0.00 0.00 176.35 177.12 2pwc s ASN 98 N -0.67 -0.05 0.00 2.29 -0.87 -1.26 -5.29 114.94 109.09 2pwc s ASN 98 Ca 0.27 0.20 0.00 0.00 -1.57 0.00 0.00 52.86 51.76 2pwc s ASN 98 Cb -0.18 0.11 0.00 0.00 -0.02 0.00 0.00 41.25 41.16 2pwc s ASN 98 CO 0.15 -0.12 0.00 2.22 -2.57 0.00 0.00 177.10 176.78