#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2p3b s GLN 2 N 0.00 3.90 -0.28 0.54 0.74 -1.26 -5.09 119.66 118.20 2p3b s GLN 2 Ca 0.00 -0.36 -0.01 0.00 0.05 0.00 0.00 55.36 55.04 2p3b s GLN 2 Cb 0.00 -3.42 0.05 0.00 1.10 0.00 0.00 33.01 30.74 2p3b s GLN 2 CO 0.00 -0.01 -0.03 0.42 -0.55 0.00 0.00 175.29 175.11 2p3b s ILE 3 N 1.20 2.82 1.00 -2.34 1.01 -1.26 -5.11 121.20 118.52 2p3b s ILE 3 Ca 0.06 -1.35 -0.13 0.00 0.00 0.00 0.00 60.65 59.23 2p3b s ILE 3 Cb -0.14 -2.59 0.19 0.00 0.01 0.00 0.00 42.46 39.93 2p3b s ILE 3 CO 0.05 -0.03 1.11 0.42 0.00 0.00 0.00 174.94 176.49 2p3b s THR 4 N 1.24 1.97 -0.14 2.92 -4.23 -1.26 -5.02 115.64 111.12 2p3b s THR 4 Ca -0.05 0.00 0.18 0.00 -1.18 0.00 0.00 61.69 60.64 2p3b s THR 4 Cb -0.19 -2.56 0.33 0.00 1.34 0.00 0.00 72.50 71.42 2p3b s THR 4 CO -0.02 0.00 1.19 0.18 -0.54 0.00 0.00 174.62 175.43 2p3b n LEU 5 N -4.13 2.57 0.12 4.79 4.77 -1.26 -4.59 117.00 119.28 2p3b n LEU 5 Ca 0.06 -3.16 0.05 0.00 -0.03 0.00 0.00 56.01 52.92 2p3b n LEU 5 Cb 0.58 -0.45 0.48 0.00 -2.33 0.00 0.00 43.42 41.70 2p3b n LEU 5 CO 0.56 0.78 1.05 -0.50 -1.33 0.00 0.00 177.39 177.95 2p3b h TRP 6 N 0.29 0.27 -2.81 -1.77 4.06 -2.06 -3.43 115.95 110.51 2p3b h TRP 6 Ca 0.00 -0.00 -0.62 0.00 2.06 0.00 0.00 58.89 60.33 2p3b h TRP 6 Cb 1.06 -0.09 -0.17 0.00 -1.00 0.00 0.00 29.16 28.97 2p3b h TRP 6 CO 0.14 0.23 -0.79 0.21 -3.56 0.00 0.00 178.44 174.67 2p3b s LYS 7 N -5.12 1.56 0.11 0.49 2.47 -1.26 -5.09 119.74 112.89 2p3b s LYS 7 Ca -0.06 -1.61 -0.36 0.00 -1.56 0.00 0.00 55.97 52.37 2p3b s LYS 7 Cb 0.17 -1.75 -0.16 0.00 -1.46 0.00 0.00 37.83 34.62 2p3b s LYS 7 CO 0.71 0.36 1.40 0.54 0.16 0.00 0.00 175.35 178.51 2p3b n ARG 8 N -0.10 1.41 -1.91 4.03 1.74 -1.26 -4.84 116.66 115.72 2p3b n ARG 8 Ca -0.09 0.51 -0.38 0.00 -0.77 0.00 0.00 57.85 57.11 2p3b n ARG 8 Cb 0.58 -2.18 -0.03 0.00 -1.02 0.00 0.00 32.46 29.81 2p3b n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 2p3b n PRO 9 N 2.72 2.22 -3.31 5.56 -0.04 -1.26 -4.96 135.00 135.93 2p3b n PRO 9 Ca 0.18 -2.55 -0.38 0.00 -0.04 0.00 0.00 63.50 60.71 2p3b n PRO 9 Cb 0.22 -3.39 -0.06 0.00 -0.04 0.00 0.00 33.50 30.23 2p3b n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 2p3b s LEU 10 N 5.22 4.38 0.23 1.53 1.43 -1.26 -1.29 118.68 128.92 2p3b s LEU 10 Ca 0.58 1.00 0.04 0.00 -1.03 0.00 0.00 54.13 54.72 2p3b s LEU 10 Cb 0.07 -2.77 -0.05 0.00 0.03 0.00 0.00 46.19 43.47 2p3b s LEU 10 CO 0.08 0.12 -0.03 0.68 0.23 0.00 0.00 176.35 177.42 2p3b s VAL 11 N -0.10 1.21 0.01 -1.59 -7.23 0.32 -4.92 120.40 108.11 2p3b s VAL 11 Ca 0.28 -2.06 -0.28 0.00 -1.81 0.00 0.00 61.98 58.10 2p3b s VAL 11 Cb -0.17 -2.30 -0.04 0.00 0.56 0.00 0.00 36.38 34.43 2p3b s VAL 11 CO 0.14 -0.37 0.89 -0.89 -0.31 0.00 0.00 175.10 174.55 2p3b s THR 12 N -3.30 4.83 0.11 5.32 2.01 -1.26 -0.73 115.64 122.62 2p3b s THR 12 Ca 0.27 1.87 0.10 0.00 0.31 0.00 0.00 61.69 64.24 2p3b s THR 12 Cb 0.05 -4.23 -0.04 0.00 0.01 0.00 0.00 72.50 68.29 2p3b s THR 12 CO 0.08 0.23 -0.24 0.27 -0.69 0.00 0.00 174.62 174.27 2p3b s ILE 13 N 0.67 2.01 -0.10 1.82 -4.36 0.25 -4.47 121.20 117.00 2p3b s ILE 13 Ca 0.46 -1.61 0.04 0.00 -0.26 0.00 0.00 60.65 59.28 2p3b s ILE 13 Cb -0.21 -1.78 0.00 0.00 1.25 0.00 0.00 42.46 41.72 2p3b s ILE 13 CO 0.26 0.07 -0.24 -0.75 0.24 0.00 0.00 174.94 174.51 2p3b s LYS 14 N -1.87 3.04 -0.20 0.37 2.20 0.09 -0.94 119.74 122.42 2p3b s LYS 14 Ca 0.11 -0.88 -0.09 0.00 -0.36 0.00 0.00 55.97 54.75 2p3b s LYS 14 Cb -0.10 -2.31 0.08 0.00 -1.51 0.00 0.00 37.83 33.99 2p3b s LYS 14 CO 0.05 0.17 0.46 -1.50 -0.36 0.00 0.00 175.35 174.16 2p3b s ILE 15 N 0.37 -0.35 -1.22 5.43 2.07 -0.11 -0.68 121.20 126.71 2p3b s ILE 15 Ca -0.18 0.11 -0.04 0.00 -1.41 0.00 0.00 60.65 59.12 2p3b s ILE 15 Cb -0.18 -0.70 0.00 0.00 0.13 0.00 0.00 42.46 41.72 2p3b s ILE 15 CO 0.08 0.05 0.59 0.61 -1.91 0.00 0.00 174.94 174.36 2p3b n GLY 16 N 4.83 -0.27 2.98 1.50 0.00 -1.26 -1.20 105.19 111.76 2p3b n GLY 16 Ca -0.16 -0.02 0.00 0.00 0.00 0.00 0.00 46.02 45.84 2p3b n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2p3b n GLY 17 N -1.45 0.57 3.45 -0.02 0.00 -1.26 -5.02 105.19 101.46 2p3b n GLY 17 Ca -0.07 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.65 2p3b n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2p3b s GLN 18 N -0.42 1.77 -0.21 1.61 -0.21 -0.34 -5.12 119.66 116.74 2p3b s GLN 18 Ca 0.00 -1.16 -0.09 0.00 0.02 0.00 0.00 55.36 54.12 2p3b s GLN 18 Cb 0.00 -2.08 -0.05 0.00 1.00 0.00 0.00 33.01 31.89 2p3b s GLN 18 CO 0.00 0.49 0.12 -0.51 -2.12 0.00 0.00 175.29 173.27 2p3b s LEU 19 N -1.90 4.01 0.15 2.90 1.43 -1.26 -0.94 118.68 123.08 2p3b s LEU 19 Ca 0.16 0.11 0.00 0.00 -1.03 0.00 0.00 54.13 53.38 2p3b s LEU 19 Cb -0.10 -2.05 -0.04 0.00 0.03 0.00 0.00 46.19 44.02 2p3b s LEU 19 CO 0.08 0.12 0.02 -0.54 0.23 0.00 0.00 176.35 176.26 2p3b s LYS 20 N 0.72 1.01 -0.07 1.70 1.02 -0.12 -5.00 119.74 119.00 2p3b s LYS 20 Ca 0.06 -1.48 -0.03 0.00 0.02 0.00 0.00 55.97 54.55 2p3b s LYS 20 Cb -0.13 -0.03 -0.04 0.00 -0.52 0.00 0.00 37.83 37.11 2p3b s LYS 20 CO 0.02 -0.18 0.06 -1.21 -0.92 0.00 0.00 175.35 173.11 2p3b s GLU 21 N -3.97 3.11 0.01 1.68 2.02 -1.26 -0.59 118.70 119.70 2p3b s GLU 21 Ca 0.23 -0.37 -0.04 0.00 0.02 0.00 0.00 54.97 54.81 2p3b s GLU 21 Cb 0.07 -2.90 -0.01 0.00 0.10 0.00 0.00 34.13 31.39 2p3b s GLU 21 CO 0.02 0.70 0.07 0.00 0.02 0.00 0.00 175.26 176.07 2p3b s ALA 22 N -1.01 -0.12 -0.08 5.21 0.00 0.09 -4.43 121.76 121.43 2p3b s ALA 22 Ca 0.17 -0.37 -0.21 0.00 0.00 0.00 0.00 51.96 51.55 2p3b s ALA 22 Cb -0.12 0.15 -0.04 0.00 0.00 0.00 0.00 23.12 23.11 2p3b s ALA 22 CO 0.06 -0.21 0.59 -1.17 0.00 0.00 0.00 175.76 175.03 2p3b s LEU 23 N -1.54 4.32 -0.36 0.00 2.96 -0.19 -0.52 118.68 123.35 2p3b s LEU 23 Ca -0.14 1.03 -0.28 0.00 -0.22 0.00 0.00 54.13 54.53 2p3b s LEU 23 Cb -0.07 -2.90 0.02 0.00 0.50 0.00 0.00 46.19 43.74 2p3b s LEU 23 CO -0.00 -0.03 1.03 -0.76 -1.32 0.00 0.00 176.35 175.27 2p3b s LEU 24 N 0.55 3.91 -0.32 -0.68 1.43 -0.41 -0.32 118.68 122.84 2p3b s LEU 24 Ca 0.32 0.80 0.01 0.00 -1.03 0.00 0.00 54.13 54.23 2p3b s LEU 24 Cb -0.17 -3.44 0.10 0.00 0.03 0.00 0.00 46.19 42.71 2p3b s LEU 24 CO 0.15 -0.92 0.09 -0.62 0.23 0.00 0.00 176.35 175.28 2p3b s ASP 25 N 1.84 4.22 0.47 2.29 -1.08 -0.31 -4.83 116.67 119.27 2p3b s ASP 25 Ca 0.43 -1.79 0.31 0.00 -0.52 0.00 0.00 52.55 50.98 2p3b s ASP 25 Cb -0.11 -1.07 1.36 0.00 -1.46 0.00 0.00 42.92 41.64 2p3b s ASP 25 CO 0.19 -0.40 1.93 0.71 0.52 0.00 0.00 175.17 178.12 2p3b h THR 26 N 6.50 0.00 -0.09 1.71 1.35 -1.94 -2.75 112.91 117.69 2p3b h THR 26 Ca -0.11 -0.35 0.00 0.00 -0.55 0.00 0.00 66.41 65.40 2p3b h THR 26 Cb 1.01 1.25 0.00 0.00 -1.73 0.00 0.00 68.15 68.69 2p3b h THR 26 CO 0.49 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 176.37 2p3b n GLY 27 N -0.15 -0.09 3.53 5.82 0.00 -1.26 -4.84 105.19 108.20 2p3b n GLY 27 Ca 0.01 -0.36 -0.36 0.00 0.00 0.00 0.00 46.02 45.31 2p3b n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2p3b s ALA 28 N -1.89 3.28 0.18 4.61 0.00 -1.04 -4.98 121.76 121.92 2p3b s ALA 28 Ca 0.34 -0.99 -0.13 0.00 0.00 0.00 0.00 51.96 51.19 2p3b s ALA 28 Cb 0.18 -2.06 0.08 0.00 0.00 0.00 0.00 23.12 21.32 2p3b s ALA 28 CO 0.28 -0.25 1.79 -0.44 0.00 0.00 0.00 175.76 177.13 2p3b h ASP 29 N 7.70 0.73 -1.59 0.00 3.32 -1.88 0.12 116.42 124.82 2p3b h ASP 29 Ca -0.37 -0.09 -0.61 0.00 0.02 0.00 0.00 57.03 55.98 2p3b h ASP 29 Cb 1.18 -0.19 -0.11 0.00 0.22 0.00 0.00 39.33 40.43 2p3b h ASP 29 CO 0.61 0.62 -0.56 -1.81 -1.72 0.00 0.00 179.24 176.38 2p3b s ASP 30 N -5.90 4.09 -0.25 6.45 1.01 -1.26 -2.77 116.67 118.06 2p3b s ASP 30 Ca -0.13 -1.27 -0.10 0.00 0.71 0.00 0.00 52.55 51.77 2p3b s ASP 30 Cb 0.13 -0.40 -0.04 0.00 1.01 0.00 0.00 42.92 43.61 2p3b s ASP 30 CO 0.77 -0.50 0.14 -0.89 0.21 0.00 0.00 175.17 174.90 2p3b s THR 31 N -2.67 5.07 -0.10 -1.27 2.01 -1.26 -3.19 115.64 114.23 2p3b s THR 31 Ca 0.37 0.08 -0.01 0.00 0.31 0.00 0.00 61.69 62.44 2p3b s THR 31 Cb 0.07 -3.37 0.03 0.00 0.01 0.00 0.00 72.50 69.24 2p3b s THR 31 CO 0.19 0.33 -0.06 -0.69 -0.69 0.00 0.00 174.62 173.71 2p3b s VAL 32 N 1.30 0.85 0.10 3.82 1.01 -0.09 -0.35 120.40 127.03 2p3b s VAL 32 Ca 0.07 -0.18 0.08 0.00 0.00 0.00 0.00 61.98 61.94 2p3b s VAL 32 Cb -0.14 -0.90 -0.04 0.00 0.00 0.00 0.00 36.38 35.29 2p3b s VAL 32 CO 0.06 0.34 -0.13 -0.76 0.00 0.00 0.00 175.10 174.60 2p3b s LEU 33 N 1.74 2.89 1.06 3.92 1.43 0.65 0.13 118.68 130.50 2p3b s LEU 33 Ca 0.04 -0.44 -0.13 0.00 -1.03 0.00 0.00 54.13 52.58 2p3b s LEU 33 Cb -0.13 -1.71 0.19 0.00 0.03 0.00 0.00 46.19 44.57 2p3b s LEU 33 CO -0.07 0.19 0.83 -0.62 0.23 0.00 0.00 176.35 176.91 2p3b n GLU 34 N 0.85 -1.46 -1.68 1.70 1.02 -1.26 -1.78 120.64 118.03 2p3b n GLU 34 Ca -0.14 -0.39 -0.57 0.00 -0.02 0.00 0.00 57.16 56.04 2p3b n GLU 34 Cb 0.52 -2.13 -0.07 0.00 -0.02 0.00 0.00 31.44 29.75 2p3b n GLU 34 CO 0.00 0.00 0.00 -1.91 1.18 0.00 0.00 177.13 176.40 2p3b n GLU 35 N -3.93 1.02 -3.69 3.49 4.07 -1.19 -4.48 120.64 115.92 2p3b n GLU 35 Ca 0.06 0.37 -0.10 0.00 -0.06 0.00 0.00 57.16 57.43 2p3b n GLU 35 Cb 0.54 -2.02 -0.03 0.00 -0.06 0.00 0.00 31.44 29.87 2p3b n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 2p3b s MET 36 N 2.59 1.42 -0.20 5.31 0.23 -1.26 -5.05 119.30 122.34 2p3b s MET 36 Ca 0.95 -0.80 -0.19 0.00 -1.03 0.00 0.00 55.69 54.62 2p3b s MET 36 Cb -1.08 0.55 -0.03 0.00 -1.53 0.00 0.00 34.83 32.74 2p3b s MET 36 CO 0.62 -0.61 0.55 -1.54 -2.03 0.00 0.00 175.02 172.00 2p3b s SER 37 N -2.85 6.59 -0.04 -1.18 1.04 -1.26 -5.05 113.70 110.95 2p3b s SER 37 Ca 0.08 0.72 0.07 0.00 0.48 0.00 0.00 55.95 57.29 2p3b s SER 37 Cb -0.02 -2.31 -0.01 0.00 0.10 0.00 0.00 66.02 63.78 2p3b s SER 37 CO -0.03 -0.20 -0.24 -0.76 0.98 0.00 0.00 173.24 172.98 2p3b s LEU 38 N 1.70 2.04 0.44 2.42 1.43 -1.26 -5.00 118.68 120.46 2p3b s LEU 38 Ca 0.25 -0.46 -0.25 0.00 -1.03 0.00 0.00 54.13 52.64 2p3b s LEU 38 Cb -0.16 -1.28 -0.08 0.00 0.03 0.00 0.00 46.19 44.71 2p3b s LEU 38 CO 0.10 0.26 1.29 -2.84 0.23 0.00 0.00 176.35 175.39 2p3b s PRO 39 N -0.32 3.77 0.00 1.29 0.02 -1.26 -4.93 135.00 133.56 2p3b s PRO 39 Ca 0.02 2.11 0.00 0.00 0.02 0.00 0.00 61.00 63.15 2p3b s PRO 39 Cb -0.12 -2.60 0.00 0.00 0.02 0.00 0.00 34.50 31.81 2p3b s PRO 39 CO 0.01 -0.64 0.00 0.41 -0.33 0.00 0.00 177.00 176.45 2p3b n GLY 40 N 0.63 2.48 3.82 0.52 0.00 -1.26 -5.06 105.19 106.32 2p3b n GLY 40 Ca 0.06 -2.14 -0.30 0.00 0.00 0.00 0.00 46.02 43.63 2p3b n GLY 40 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 2p3b s ARG 41 N -1.93 2.55 0.16 1.61 1.70 -1.26 -5.10 118.95 116.67 2p3b s ARG 41 Ca 0.00 0.73 -0.14 0.00 -0.47 0.00 0.00 55.73 55.85 2p3b s ARG 41 Cb 0.00 -1.96 0.02 0.00 -0.57 0.00 0.00 34.95 32.43 2p3b s ARG 41 CO 0.00 -1.32 0.40 1.67 -1.08 0.00 0.00 175.30 174.97 2p3b s TRP 42 N -3.15 0.00 0.00 5.89 1.48 -1.26 -4.74 118.94 117.16 2p3b s TRP 42 Ca 0.59 -0.35 0.07 0.00 -1.06 0.00 0.00 56.10 55.35 2p3b s TRP 42 Cb -0.14 0.20 -0.03 0.00 -1.16 0.00 0.00 33.47 32.35 2p3b s TRP 42 CO 0.54 -0.77 -0.22 0.15 -4.06 0.00 0.00 176.95 172.59 2p3b s LYS 43 N -3.87 2.10 0.53 3.25 1.02 -0.90 -4.92 119.74 116.96 2p3b s LYS 43 Ca 0.09 -0.94 -0.21 0.00 0.02 0.00 0.00 55.97 54.93 2p3b s LYS 43 Cb 0.01 -2.12 -0.05 0.00 -0.52 0.00 0.00 37.83 35.15 2p3b s LYS 43 CO -0.06 0.56 1.20 -1.25 -0.92 0.00 0.00 175.35 174.88 2p3b s PRO 44 N -0.94 3.33 0.01 -1.68 0.04 -1.26 -0.67 135.00 133.84 2p3b s PRO 44 Ca 0.12 1.83 -0.21 0.00 0.04 0.00 0.00 61.00 62.77 2p3b s PRO 44 Cb -0.10 -2.15 0.04 0.00 0.04 0.00 0.00 34.50 32.33 2p3b s PRO 44 CO 0.01 -0.91 0.47 0.21 0.04 0.00 0.00 177.00 176.82 2p3b s LYS 45 N -3.05 0.91 -0.07 4.56 2.20 -0.74 -4.85 119.74 118.71 2p3b s LYS 45 Ca 0.71 -0.15 0.02 0.00 -0.36 0.00 0.00 55.97 56.19 2p3b s LYS 45 Cb -0.30 0.42 -0.02 0.00 -1.51 0.00 0.00 37.83 36.41 2p3b s LYS 45 CO 0.34 -0.30 -0.13 -1.64 -0.36 0.00 0.00 175.35 173.26 2p3b s MET 46 N -1.89 2.75 0.10 4.03 -1.94 -1.26 -0.65 119.30 120.43 2p3b s MET 46 Ca -0.09 -0.68 0.08 0.00 -1.71 0.00 0.00 55.69 53.29 2p3b s MET 46 Cb -0.02 -2.47 -0.03 0.00 2.01 0.00 0.00 34.83 34.32 2p3b s MET 46 CO 0.02 0.53 -0.20 0.96 -0.01 0.00 0.00 175.02 176.32 2p3b s ILE 47 N -0.47 1.60 0.24 2.53 -4.36 -0.40 -4.98 121.20 115.36 2p3b s ILE 47 Ca 0.06 -1.49 0.10 0.00 -0.26 0.00 0.00 60.65 59.05 2p3b s ILE 47 Cb -0.12 -1.47 -0.04 0.00 1.25 0.00 0.00 42.46 42.08 2p3b s ILE 47 CO 0.02 -0.09 -0.06 -0.83 0.24 0.00 0.00 174.94 174.22 2p3b s GLY 48 N -1.87 1.71 0.00 6.27 0.00 -1.26 -0.98 107.32 111.19 2p3b s GLY 48 Ca 0.05 -1.63 0.00 0.00 0.00 0.00 0.00 44.72 43.14 2p3b s GLY 48 CO 0.04 -1.68 0.00 0.61 0.00 0.00 0.00 173.10 172.07 2p3b n GLY 49 N -0.57 3.28 3.72 0.20 0.00 0.28 -5.00 105.19 107.10 2p3b n GLY 49 Ca -0.08 -0.82 -0.42 0.00 0.00 0.00 0.00 46.02 44.70 2p3b n GLY 49 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 2p3b n ILE 50 N 0.00 0.14 -0.23 -0.61 -0.00 -1.26 -2.62 119.36 114.78 2p3b n ILE 50 Ca 0.00 -0.04 0.00 0.00 -0.00 0.00 0.00 62.75 62.71 2p3b n ILE 50 Cb 0.00 -1.94 0.00 0.00 -0.00 0.00 0.00 39.64 37.70 2p3b n ILE 50 CO 0.00 0.00 0.00 0.61 -0.00 0.00 0.00 176.55 177.16 2p3b n GLY 51 N 3.66 2.33 0.00 7.39 0.00 -1.26 -4.91 105.19 112.41 2p3b n GLY 51 Ca 0.15 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.17 2p3b n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2p3b n GLY 52 N -2.00 0.70 3.63 -0.02 0.00 -1.08 -5.10 105.19 101.33 2p3b n GLY 52 Ca 0.00 -1.70 -0.23 0.00 0.00 0.00 0.00 46.02 44.09 2p3b n GLY 52 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2p3b s PHE 53 N -3.33 2.64 0.06 1.61 -0.12 -1.26 -0.56 117.98 117.02 2p3b s PHE 53 Ca 0.00 -0.26 0.00 0.00 -0.05 0.00 0.00 56.93 56.62 2p3b s PHE 53 Cb 0.00 -1.23 -0.04 0.00 -0.63 0.00 0.00 43.02 41.12 2p3b s PHE 53 CO 0.00 0.60 -0.05 0.96 -0.05 0.00 0.00 175.22 176.68 2p3b s ILE 54 N -2.37 0.39 -0.08 -4.49 -4.36 -0.15 -5.00 121.20 105.15 2p3b s ILE 54 Ca 0.32 -1.60 -0.14 0.00 -0.26 0.00 0.00 60.65 58.97 2p3b s ILE 54 Cb -0.05 -1.24 -0.05 0.00 1.25 0.00 0.00 42.46 42.37 2p3b s ILE 54 CO 0.20 -0.79 0.34 -0.54 0.24 0.00 0.00 174.94 174.38 2p3b s LYS 55 N -3.17 4.00 0.19 0.37 1.02 -1.26 -1.27 119.74 119.61 2p3b s LYS 55 Ca 0.02 0.24 0.02 0.00 0.02 0.00 0.00 55.97 56.28 2p3b s LYS 55 Cb 0.02 -3.30 -0.05 0.00 -0.52 0.00 0.00 37.83 33.98 2p3b s LYS 55 CO -0.05 0.51 0.01 0.14 -0.92 0.00 0.00 175.35 175.03 2p3b s VAL 56 N -0.41 0.71 -0.20 3.17 -7.23 0.18 -4.55 120.40 112.07 2p3b s VAL 56 Ca 0.21 -1.99 -0.08 0.00 -1.81 0.00 0.00 61.98 58.30 2p3b s VAL 56 Cb -0.15 -2.20 -0.04 0.00 0.56 0.00 0.00 36.38 34.55 2p3b s VAL 56 CO 0.09 -0.41 0.09 -0.13 -0.31 0.00 0.00 175.10 174.43 2p3b s ARG 57 N -3.92 4.03 -0.24 4.82 0.52 0.95 -1.78 118.95 123.33 2p3b s ARG 57 Ca 0.26 -0.31 -0.10 0.00 -0.52 0.00 0.00 55.73 55.06 2p3b s ARG 57 Cb 0.06 -3.31 -0.05 0.00 0.52 0.00 0.00 34.95 32.17 2p3b s ARG 57 CO 0.06 0.23 0.16 -1.14 0.02 0.00 0.00 175.30 174.63 2p3b s GLN 58 N 0.50 4.08 -0.14 3.54 0.74 0.16 -0.51 119.66 128.03 2p3b s GLN 58 Ca 0.05 -0.27 0.01 0.00 0.05 0.00 0.00 55.36 55.20 2p3b s GLN 58 Cb -0.12 -3.52 -0.01 0.00 1.10 0.00 0.00 33.01 30.46 2p3b s GLN 58 CO 0.00 0.08 -0.16 0.71 -0.55 0.00 0.00 175.29 175.38 2p3b s TYR 59 N 1.00 2.76 0.31 1.67 1.51 -0.32 -2.11 117.35 122.16 2p3b s TYR 59 Ca 0.07 -0.87 0.02 0.00 -1.01 0.00 0.00 57.07 55.28 2p3b s TYR 59 Cb -0.13 -1.84 -0.03 0.00 -0.11 0.00 0.00 41.96 39.84 2p3b s TYR 59 CO 0.04 -0.36 0.48 -0.51 -1.11 0.00 0.00 175.55 174.09 2p3b s ASP 60 N 0.55 6.31 -1.35 2.29 -0.00 -1.26 -0.81 116.67 122.40 2p3b s ASP 60 Ca -0.10 0.32 -0.01 0.00 -0.00 0.00 0.00 52.55 52.76 2p3b s ASP 60 Cb -0.16 -1.97 -0.00 0.00 -0.00 0.00 0.00 42.92 40.78 2p3b s ASP 60 CO 0.04 -0.21 0.55 0.00 -0.00 0.00 0.00 175.17 175.55 2p3b n GLN 61 N -1.62 -3.76 -3.65 8.23 6.02 -1.14 -4.91 117.38 116.55 2p3b n GLN 61 Ca -0.06 0.49 -0.36 0.00 -0.01 0.00 0.00 57.00 57.06 2p3b n GLN 61 Cb 0.56 -4.75 -0.07 0.00 1.02 0.00 0.00 30.24 27.00 2p3b n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 2p3b s ILE 62 N -3.82 5.35 -0.10 5.09 -1.09 0.01 -4.79 121.20 121.85 2p3b s ILE 62 Ca 0.03 0.40 -0.29 0.00 -2.23 0.00 0.00 60.65 58.57 2p3b s ILE 62 Cb -0.01 -3.55 -0.01 0.00 -1.58 0.00 0.00 42.46 37.30 2p3b s ILE 62 CO 0.86 0.46 0.99 -0.22 -1.23 0.00 0.00 174.94 175.79 2p3b s LEU 63 N 0.08 4.26 -0.02 2.97 2.96 -1.26 -0.62 118.68 127.05 2p3b s LEU 63 Ca 0.14 1.52 0.03 0.00 -0.22 0.00 0.00 54.13 55.60 2p3b s LEU 63 Cb -0.12 -3.53 -0.00 0.00 0.50 0.00 0.00 46.19 43.03 2p3b s LEU 63 CO 0.03 -0.42 -0.12 -0.63 -1.32 0.00 0.00 176.35 173.89 2p3b s ILE 64 N 1.88 0.96 -0.27 6.68 1.01 -0.21 -4.56 121.20 126.67 2p3b s ILE 64 Ca 0.48 -0.49 -0.09 0.00 0.00 0.00 0.00 60.65 60.55 2p3b s ILE 64 Cb -0.18 -0.82 -0.03 0.00 0.01 0.00 0.00 42.46 41.44 2p3b s ILE 64 CO 0.19 0.28 0.12 -0.70 0.00 0.00 0.00 174.94 174.83 2p3b s GLU 65 N -0.07 3.65 -0.32 2.79 2.12 0.14 -0.94 118.70 126.08 2p3b s GLU 65 Ca 0.01 -0.50 0.08 0.00 0.36 0.00 0.00 54.97 54.91 2p3b s GLU 65 Cb -0.07 -3.48 0.50 0.00 0.26 0.00 0.00 34.13 31.34 2p3b s GLU 65 CO 0.00 -0.25 1.47 -0.89 -0.54 0.00 0.00 175.26 175.05 2p3b n ILE 66 N 4.98 2.62 0.00 -3.70 5.41 -1.26 -0.73 119.36 126.67 2p3b n ILE 66 Ca -0.15 -2.96 0.00 0.00 1.00 0.00 0.00 62.75 60.64 2p3b n ILE 66 Cb 0.51 -0.46 0.00 0.00 -0.71 0.00 0.00 39.64 38.98 2p3b n ILE 66 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 2p3b n GLY 68 N -1.07 0.00 3.55 7.39 0.00 -1.26 -4.75 105.19 109.05 2p3b n GLY 68 Ca 0.36 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.98 2p3b n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2p3b s HIS 69 N 0.00 3.22 0.14 1.61 4.02 -1.26 -5.07 115.29 117.95 2p3b s HIS 69 Ca 0.00 -0.02 -0.30 0.00 1.02 0.00 0.00 55.06 55.76 2p3b s HIS 69 Cb 0.00 -2.53 -0.07 0.00 -1.02 0.00 0.00 32.58 28.96 2p3b s HIS 69 CO 0.00 -0.33 1.10 0.15 1.02 0.00 0.00 174.74 176.68 2p3b s LYS 70 N 1.86 4.57 0.05 1.40 1.02 -1.26 -4.40 119.74 122.98 2p3b s LYS 70 Ca 0.09 1.69 0.02 0.00 0.02 0.00 0.00 55.97 57.78 2p3b s LYS 70 Cb -0.17 -3.31 -0.03 0.00 -0.52 0.00 0.00 37.83 33.81 2p3b s LYS 70 CO 0.11 0.02 -0.07 0.00 -0.92 0.00 0.00 175.35 174.49 2p3b s ALA 71 N 0.10 0.57 -0.10 5.17 0.00 -0.11 -4.93 121.76 122.47 2p3b s ALA 71 Ca 0.51 -0.83 0.04 0.00 0.00 0.00 0.00 51.96 51.68 2p3b s ALA 71 Cb -0.28 0.08 -0.00 0.00 0.00 0.00 0.00 23.12 22.91 2p3b s ALA 71 CO 0.33 -0.07 -0.24 0.42 0.00 0.00 0.00 175.76 176.20 2p3b s ILE 72 N -1.74 2.04 0.13 0.00 1.01 -1.26 -1.05 121.20 120.34 2p3b s ILE 72 Ca -0.07 -1.01 -0.19 0.00 0.00 0.00 0.00 60.65 59.37 2p3b s ILE 72 Cb -0.08 -1.76 0.07 0.00 0.01 0.00 0.00 42.46 40.70 2p3b s ILE 72 CO -0.01 0.56 0.90 0.61 0.00 0.00 0.00 174.94 177.00 2p3b n GLY 73 N 3.49 0.65 3.72 6.18 0.00 0.21 -4.86 105.19 114.57 2p3b n GLY 73 Ca -0.19 -1.10 -0.41 0.00 0.00 0.00 0.00 46.02 44.31 2p3b n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2p3b s THR 74 N -2.13 4.77 -0.05 2.61 2.01 -1.26 -0.81 115.64 120.78 2p3b s THR 74 Ca 0.20 1.97 0.03 0.00 0.31 0.00 0.00 61.69 64.21 2p3b s THR 74 Cb -0.02 -4.28 0.00 0.00 0.01 0.00 0.00 72.50 68.21 2p3b s THR 74 CO 0.04 0.23 -0.15 -0.69 -0.69 0.00 0.00 174.62 173.36 2p3b s VAL 75 N 0.61 1.28 -0.04 3.82 1.01 0.01 -4.51 120.40 122.58 2p3b s VAL 75 Ca 0.48 -0.60 -0.03 0.00 0.00 0.00 0.00 61.98 61.83 2p3b s VAL 75 Cb -0.21 -1.13 -0.04 0.00 0.00 0.00 0.00 36.38 35.00 2p3b s VAL 75 CO 0.27 0.38 0.11 -0.76 0.00 0.00 0.00 175.10 175.11 2p3b s LEU 76 N 0.33 4.12 -0.05 3.92 1.43 0.52 -1.17 118.68 127.77 2p3b s LEU 76 Ca -0.09 0.28 0.03 0.00 -1.03 0.00 0.00 54.13 53.32 2p3b s LEU 76 Cb -0.13 -2.26 0.01 0.00 0.03 0.00 0.00 46.19 43.83 2p3b s LEU 76 CO 0.03 0.32 -0.12 -0.69 0.23 0.00 0.00 176.35 176.12 2p3b s VAL 77 N -1.15 1.04 -0.94 -1.59 1.01 0.33 -0.25 120.40 118.85 2p3b s VAL 77 Ca 0.21 -0.46 0.00 0.00 0.00 0.00 0.00 61.98 61.73 2p3b s VAL 77 Cb -0.12 -0.94 0.00 0.00 0.00 0.00 0.00 36.38 35.32 2p3b s VAL 77 CO 0.11 0.32 0.00 0.61 0.00 0.00 0.00 175.10 176.15 2p3b n GLY 78 N 3.59 -0.99 2.76 4.51 0.00 -0.73 -0.03 105.19 114.29 2p3b n GLY 78 Ca -0.21 -0.81 -0.42 0.00 0.00 0.00 0.00 46.02 44.58 2p3b n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2p3b n PRO 79 N 0.00 3.09 -4.14 1.61 -0.05 -1.26 -3.20 135.00 131.05 2p3b n PRO 79 Ca 0.00 -2.86 -0.32 0.00 -0.05 0.00 0.00 63.50 60.27 2p3b n PRO 79 Cb 0.00 -3.18 -0.07 0.00 -0.05 0.00 0.00 33.50 30.20 2p3b n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.05 0.00 0.00 175.50 175.37 2p3b s THR 80 N 2.36 4.53 -1.23 0.52 -1.32 -1.26 -5.01 115.64 114.23 2p3b s THR 80 Ca 0.45 -0.54 0.30 0.00 -1.21 0.00 0.00 61.69 60.68 2p3b s THR 80 Cb 0.13 -3.08 0.39 0.00 -1.51 0.00 0.00 72.50 68.43 2p3b s THR 80 CO -0.06 0.31 1.99 -0.81 -2.21 0.00 0.00 174.62 173.84 2p3b n PRO 81 N 1.07 0.23 -3.77 7.08 -0.04 -1.26 -4.60 135.00 133.71 2p3b n PRO 81 Ca -0.12 0.00 -0.13 0.00 -0.04 0.00 0.00 63.50 63.21 2p3b n PRO 81 Cb 0.52 -1.50 -0.10 0.00 -0.04 0.00 0.00 33.50 32.38 2p3b n PRO 81 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 2p3b s VAL 82 N -2.77 0.03 0.10 0.52 0.11 -1.26 -5.07 120.40 112.05 2p3b s VAL 82 Ca 0.22 -0.21 -0.30 0.00 -2.93 0.00 0.00 61.98 58.75 2p3b s VAL 82 Cb 0.20 -0.52 -0.06 0.00 -1.53 0.00 0.00 36.38 34.47 2p3b s VAL 82 CO 0.49 -0.12 1.21 0.20 -3.33 0.00 0.00 175.10 173.55 2p3b s ASN 83 N -0.48 7.07 -0.19 3.54 0.01 -1.26 -4.60 114.94 119.03 2p3b s ASN 83 Ca -0.06 2.09 0.01 0.00 -0.71 0.00 0.00 52.86 54.19 2p3b s ASN 83 Cb -0.04 -2.59 0.04 0.00 0.41 0.00 0.00 41.25 39.07 2p3b s ASN 83 CO 0.02 -0.46 -0.12 -0.63 -1.51 0.00 0.00 177.10 174.41 2p3b s ILE 84 N 0.79 1.66 -0.32 0.60 1.01 0.12 -1.02 121.20 124.03 2p3b s ILE 84 Ca 0.58 -0.92 -0.24 0.00 0.00 0.00 0.00 60.65 60.07 2p3b s ILE 84 Cb -0.31 -1.68 0.00 0.00 0.01 0.00 0.00 42.46 40.49 2p3b s ILE 84 CO 0.31 0.26 0.80 -0.63 0.00 0.00 0.00 174.94 175.67 2p3b s ILE 85 N 1.41 4.76 0.27 2.92 -1.09 0.57 -0.91 121.20 129.13 2p3b s ILE 85 Ca 0.00 1.13 0.04 0.00 -2.23 0.00 0.00 60.65 59.59 2p3b s ILE 85 Cb -0.15 -4.18 0.04 0.00 -1.58 0.00 0.00 42.46 36.59 2p3b s ILE 85 CO -0.09 -0.31 0.36 0.61 -1.23 0.00 0.00 174.94 174.28 2p3b n GLY 86 N 4.28 2.02 0.22 6.18 0.00 -1.19 -1.17 105.19 115.52 2p3b n GLY 86 Ca 0.04 -2.18 0.02 0.00 0.00 0.00 0.00 46.02 43.90 2p3b n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 2p3b h ARG 87 N 0.00 0.13 -0.70 1.61 3.08 -0.72 -1.82 114.38 115.96 2p3b h ARG 87 Ca -0.13 -0.04 0.17 0.00 0.07 0.00 0.00 59.98 60.05 2p3b h ARG 87 Cb 0.59 -0.01 -0.04 0.00 0.08 0.00 0.00 29.97 30.59 2p3b h ARG 87 CO 0.19 0.38 0.48 -2.95 -1.07 0.00 0.00 179.97 176.99 2p3b h ASN 88 N 0.12 0.21 0.00 7.04 -1.07 -1.78 -2.33 115.58 117.77 2p3b h ASN 88 Ca 0.02 0.01 -0.38 0.00 0.07 0.00 0.00 56.30 56.03 2p3b h ASN 88 Cb 0.51 -0.03 -0.07 0.00 -2.07 0.00 0.00 38.32 36.66 2p3b h ASN 88 CO 0.04 0.10 -2.41 0.18 0.07 0.00 0.00 177.43 175.40 2p3b n LEU 89 N -4.42 1.10 -0.30 6.14 4.77 -0.89 -4.26 117.00 119.14 2p3b n LEU 89 Ca 0.13 -0.05 0.07 0.00 -0.03 0.00 0.00 56.01 56.14 2p3b n LEU 89 Cb 0.62 -0.02 0.28 0.00 -2.33 0.00 0.00 43.42 41.97 2p3b n LEU 89 CO 0.35 0.66 1.24 -0.07 -1.33 0.00 0.00 177.39 178.23 2p3b h LEU 90 N 0.00 0.83 -1.26 2.23 3.38 -1.10 -1.90 115.31 117.50 2p3b h LEU 90 Ca -0.56 0.02 -0.07 0.00 0.09 0.00 0.00 57.88 57.37 2p3b h LEU 90 Cb 2.12 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 42.71 2p3b h LEU 90 CO -0.01 0.49 -0.23 0.71 0.09 0.00 0.00 178.44 179.49 2p3b h THR 91 N 0.92 1.22 -0.05 0.22 1.35 -1.63 -1.20 112.91 113.75 2p3b h THR 91 Ca 0.42 -1.03 -0.10 0.00 -0.55 0.00 0.00 66.41 65.14 2p3b h THR 91 Cb 0.40 1.38 -0.01 0.00 -1.73 0.00 0.00 68.15 68.19 2p3b h THR 91 CO -0.18 0.31 -0.46 1.56 -0.25 0.00 0.00 175.52 176.50 2p3b h GLN 92 N 0.20 0.11 -0.31 4.72 4.20 -1.53 -2.70 115.11 119.80 2p3b h GLN 92 Ca 0.03 -0.05 0.00 0.00 0.06 0.00 0.00 58.65 58.69 2p3b h GLN 92 Cb 0.52 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.30 2p3b h GLN 92 CO 0.04 0.55 0.00 0.44 -0.67 0.00 0.00 178.83 179.18 2p3b n ILE 93 N -3.99 0.41 -2.25 2.54 -5.35 -1.12 -4.93 119.36 104.67 2p3b n ILE 93 Ca -0.02 -0.54 -0.06 0.00 -0.27 0.00 0.00 62.75 61.86 2p3b n ILE 93 Cb 0.49 0.54 0.00 0.00 -1.74 0.00 0.00 39.64 38.94 2p3b n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 2p3b n GLY 94 N 1.28 0.22 3.71 3.28 0.00 -1.02 -5.00 105.19 107.66 2p3b n GLY 94 Ca 0.17 -0.60 -0.42 0.00 0.00 0.00 0.00 46.02 45.16 2p3b n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2p3b s THR 96 N 1.21 1.63 -0.10 0.00 -4.23 -1.26 -4.72 115.64 108.17 2p3b s THR 96 Ca 0.51 -1.85 -0.10 0.00 -1.18 0.00 0.00 61.69 59.07 2p3b s THR 96 Cb -0.20 -1.74 -0.05 0.00 1.34 0.00 0.00 72.50 71.85 2p3b s THR 96 CO 0.26 -0.36 0.22 -0.76 -0.54 0.00 0.00 174.62 173.44 2p3b s LEU 97 N -2.61 4.39 -0.03 4.79 1.43 -1.26 -5.10 118.68 120.29 2p3b s LEU 97 Ca 0.13 0.59 0.01 0.00 -1.03 0.00 0.00 54.13 53.83 2p3b s LEU 97 Cb -0.05 -2.23 0.02 0.00 0.03 0.00 0.00 46.19 43.96 2p3b s LEU 97 CO 0.05 0.35 -0.03 0.20 0.23 0.00 0.00 176.35 177.16 2p3b s ASN 98 N -0.85 0.65 0.00 2.29 -0.87 -1.26 -5.29 114.94 109.60 2p3b s ASN 98 Ca 0.17 -0.08 0.00 0.00 -1.57 0.00 0.00 52.86 51.38 2p3b s ASN 98 Cb -0.13 -0.29 0.00 0.00 -0.02 0.00 0.00 41.25 40.81 2p3b s ASN 98 CO 0.06 -0.05 0.00 2.22 -2.57 0.00 0.00 177.10 176.76