#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3phv s GLN 2 N 0.00 4.01 -0.03 0.54 -0.44 -1.26 -5.11 119.66 117.37 3phv s GLN 2 Ca 0.00 -0.26 0.04 0.00 -2.50 0.00 0.00 55.36 52.64 3phv s GLN 2 Cb 0.00 -3.31 -0.00 0.00 -1.64 0.00 0.00 33.01 28.06 3phv s GLN 2 CO 0.00 0.35 -0.14 0.96 0.50 0.00 0.00 175.29 176.96 3phv s ILE 3 N 0.19 1.21 0.61 -2.34 -0.00 -1.26 -5.15 121.20 114.45 3phv s ILE 3 Ca 0.07 -0.60 -0.09 0.00 -0.00 0.00 0.00 60.65 60.02 3phv s ILE 3 Cb -0.12 -1.04 -0.02 0.00 -0.00 0.00 0.00 42.46 41.29 3phv s ILE 3 CO -0.01 0.35 0.99 -0.89 -0.00 0.00 0.00 174.94 175.38 3phv s THR 4 N 0.02 4.30 -0.49 8.37 2.01 -1.26 -5.03 115.64 123.56 3phv s THR 4 Ca -0.02 0.54 0.02 0.00 0.31 0.00 0.00 61.69 62.54 3phv s THR 4 Cb -0.10 -3.72 0.45 0.00 0.01 0.00 0.00 72.50 69.15 3phv s THR 4 CO 0.01 -0.88 1.63 0.18 -0.69 0.00 0.00 174.62 174.88 3phv n LEU 5 N -2.70 6.37 0.05 4.42 4.77 -1.26 -4.61 117.00 124.04 3phv n LEU 5 Ca 0.05 -4.52 0.13 0.00 -0.03 0.00 0.00 56.01 51.64 3phv n LEU 5 Cb 0.55 -0.67 0.45 0.00 -2.33 0.00 0.00 43.42 41.42 3phv n LEU 5 CO 0.56 1.78 0.81 0.79 -1.33 0.00 0.00 177.39 180.01 3phv n TRP 6 N -0.81 0.41 -3.64 -1.77 7.02 -1.26 -4.78 117.44 112.60 3phv n TRP 6 Ca 0.54 0.12 -0.05 0.00 -1.02 0.00 0.00 57.50 57.09 3phv n TRP 6 Cb 0.80 -0.66 -0.07 0.00 -2.42 0.00 0.00 31.31 28.97 3phv n TRP 6 CO 0.00 0.00 0.00 -1.14 -2.02 0.00 0.00 177.69 174.53 3phv s GLN 7 N -3.06 0.48 0.00 -0.99 2.00 -1.26 -5.12 119.66 111.71 3phv s GLN 7 Ca 0.12 0.75 0.00 0.00 -2.00 0.00 0.00 55.36 54.23 3phv s GLN 7 Cb 0.16 0.14 0.00 0.00 0.80 0.00 0.00 33.01 34.10 3phv s GLN 7 CO 0.59 -0.09 0.00 2.89 -0.50 0.00 0.00 175.29 178.19 3phv n ARG 8 N 3.43 0.00 -2.16 1.67 1.85 -1.26 -4.77 116.66 115.42 3phv n ARG 8 Ca -0.17 0.00 -0.31 0.00 -1.00 0.00 0.00 57.85 56.37 3phv n ARG 8 Cb 0.57 0.00 -0.04 0.00 -1.05 0.00 0.00 32.46 31.94 3phv n ARG 8 CO 0.00 0.00 0.00 -1.25 -0.01 0.00 0.00 177.63 176.37 3phv s PRO 9 N 0.00 2.78 -0.15 2.89 0.05 -1.26 -4.96 135.00 134.35 3phv s PRO 9 Ca 0.00 -0.37 0.01 0.00 0.05 0.00 0.00 61.00 60.69 3phv s PRO 9 Cb 0.00 -5.03 0.02 0.00 0.05 0.00 0.00 34.50 29.54 3phv s PRO 9 CO 0.00 -3.05 -0.17 -0.51 0.05 0.00 0.00 177.00 173.32 3phv s LEU 10 N 8.87 1.87 0.38 -3.56 1.43 -1.25 -1.20 118.68 125.21 3phv s LEU 10 Ca 0.64 -0.54 0.04 0.00 -1.03 0.00 0.00 54.13 53.25 3phv s LEU 10 Cb -0.06 -1.28 -0.05 0.00 0.03 0.00 0.00 46.19 44.82 3phv s LEU 10 CO -0.00 -0.01 0.06 0.68 0.23 0.00 0.00 176.35 177.31 3phv s VAL 11 N 1.25 1.24 0.05 -1.59 -7.23 0.02 -4.91 120.40 109.23 3phv s VAL 11 Ca 0.01 -2.00 -0.13 0.00 -1.81 0.00 0.00 61.98 58.06 3phv s VAL 11 Cb -0.14 -2.68 -0.06 0.00 0.56 0.00 0.00 36.38 34.07 3phv s VAL 11 CO -0.08 0.00 0.42 -0.89 -0.31 0.00 0.00 175.10 174.24 3phv s THR 12 N -3.12 5.04 0.46 5.32 2.01 -1.26 -0.88 115.64 123.21 3phv s THR 12 Ca 0.30 0.67 0.04 0.00 0.31 0.00 0.00 61.69 63.02 3phv s THR 12 Cb 0.07 -3.69 -0.04 0.00 0.01 0.00 0.00 72.50 68.85 3phv s THR 12 CO 0.14 0.42 0.04 0.27 -0.69 0.00 0.00 174.62 174.80 3phv s ILE 13 N -1.26 1.62 -0.06 1.82 -4.36 0.67 -2.94 121.20 116.69 3phv s ILE 13 Ca 0.29 -1.96 -0.03 0.00 -0.26 0.00 0.00 60.65 58.70 3phv s ILE 13 Cb -0.15 -2.58 0.04 0.00 1.25 0.00 0.00 42.46 41.02 3phv s ILE 13 CO 0.16 0.00 0.09 -0.54 0.24 0.00 0.00 174.94 174.89 3phv s LYS 14 N -3.83 -0.04 -0.29 0.37 1.02 -0.12 0.57 119.74 117.42 3phv s LYS 14 Ca 0.22 0.37 0.01 0.00 0.02 0.00 0.00 55.97 56.59 3phv s LYS 14 Cb 0.05 -0.60 0.09 0.00 -0.52 0.00 0.00 37.83 36.85 3phv s LYS 14 CO 0.12 -0.36 0.04 0.96 -0.92 0.00 0.00 175.35 175.18 3phv s ILE 15 N 2.19 1.47 -0.06 2.17 -0.00 -1.17 0.29 121.20 126.11 3phv s ILE 15 Ca 0.04 -1.59 -0.03 0.00 -0.00 0.00 0.00 60.65 59.07 3phv s ILE 15 Cb -0.12 -1.98 0.00 0.00 -0.00 0.00 0.00 42.46 40.36 3phv s ILE 15 CO -0.04 -0.46 0.05 0.61 -0.00 0.00 0.00 174.94 175.10 3phv n GLY 16 N 4.63 -0.30 4.86 6.27 0.00 -1.26 -2.97 105.19 116.42 3phv n GLY 16 Ca -0.04 0.12 0.00 0.00 0.00 0.00 0.00 46.02 46.11 3phv n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3phv n GLY 17 N 1.14 0.38 3.55 -0.02 0.00 -1.26 -4.90 105.19 104.07 3phv n GLY 17 Ca -0.01 0.00 -0.47 0.00 0.00 0.00 0.00 46.02 45.55 3phv n GLY 17 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 3phv n GLN 18 N 0.00 1.68 -2.42 1.61 3.00 -1.16 -4.98 117.38 115.11 3phv n GLN 18 Ca 0.00 0.49 -0.40 0.00 -0.01 0.00 0.00 57.00 57.09 3phv n GLN 18 Cb 0.00 -2.85 -0.04 0.00 0.00 0.00 0.00 30.24 27.36 3phv n GLN 18 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.06 176.55 3phv s LEU 19 N 7.21 4.45 0.00 1.08 1.43 -1.26 -3.03 118.68 128.56 3phv s LEU 19 Ca 1.03 2.30 0.02 0.00 -1.03 0.00 0.00 54.13 56.45 3phv s LEU 19 Cb -0.59 -3.74 -0.01 0.00 0.03 0.00 0.00 46.19 41.88 3phv s LEU 19 CO 0.43 -0.29 0.13 0.29 0.23 0.00 0.00 176.35 177.15 3phv n LYS 20 N 0.88 0.19 -3.67 1.70 5.02 0.19 -4.93 118.16 117.54 3phv n LYS 20 Ca 0.00 -1.29 -0.09 0.00 -2.02 0.00 0.00 58.31 54.91 3phv n LYS 20 Cb 0.45 1.10 -0.10 0.00 -0.02 0.00 0.00 35.03 36.46 3phv n LYS 20 CO 0.00 0.00 0.00 -2.00 -0.52 0.00 0.00 177.40 174.88 3phv s GLU 21 N -2.49 0.42 0.28 1.97 2.56 -1.26 -0.24 118.70 119.94 3phv s GLU 21 Ca 0.15 0.95 0.00 0.00 0.00 0.00 0.00 54.97 56.08 3phv s GLU 21 Cb 0.01 0.15 -0.02 0.00 2.00 0.00 0.00 34.13 36.26 3phv s GLU 21 CO 0.11 -0.19 0.29 0.00 -0.56 0.00 0.00 175.26 174.91 3phv s ALA 22 N 1.88 1.19 -0.19 6.30 0.00 -0.06 -4.40 121.76 126.48 3phv s ALA 22 Ca -0.07 -1.72 -0.19 0.00 0.00 0.00 0.00 51.96 49.98 3phv s ALA 22 Cb -0.09 1.34 -0.03 0.00 0.00 0.00 0.00 23.12 24.34 3phv s ALA 22 CO -0.14 -0.68 0.55 -0.51 0.00 0.00 0.00 175.76 174.98 3phv s LEU 23 N -3.24 4.15 -1.03 0.00 1.43 -1.06 -0.80 118.68 118.14 3phv s LEU 23 Ca 0.36 0.73 -0.21 0.00 -1.03 0.00 0.00 54.13 53.98 3phv s LEU 23 Cb 0.03 -2.76 0.07 0.00 0.03 0.00 0.00 46.19 43.56 3phv s LEU 23 CO 0.19 -0.20 1.40 -0.76 0.23 0.00 0.00 176.35 177.22 3phv s LEU 24 N 1.67 3.89 -0.54 1.79 1.43 -0.34 -0.89 118.68 125.70 3phv s LEU 24 Ca 0.26 -1.69 -0.19 0.00 -1.03 0.00 0.00 54.13 51.47 3phv s LEU 24 Cb -0.16 -2.53 0.07 0.00 0.03 0.00 0.00 46.19 43.61 3phv s LEU 24 CO 0.10 -1.37 0.66 -0.62 0.23 0.00 0.00 176.35 175.35 3phv s ASP 25 N 4.58 6.21 -0.10 2.29 -1.08 -1.06 -4.91 116.67 122.61 3phv s ASP 25 Ca 0.44 -1.07 0.03 0.00 -0.52 0.00 0.00 52.55 51.43 3phv s ASP 25 Cb -0.01 -2.30 0.23 0.00 -1.46 0.00 0.00 42.92 39.38 3phv s ASP 25 CO -0.08 -0.97 1.07 0.35 0.52 0.00 0.00 175.17 176.06 3phv n THR 26 N 5.61 1.24 -0.46 1.71 -2.24 -1.26 -3.13 114.28 115.74 3phv n THR 26 Ca -0.07 -0.50 0.00 0.00 -2.27 0.00 0.00 64.05 61.21 3phv n THR 26 Cb 0.44 -0.63 0.00 0.00 -2.10 0.00 0.00 70.33 68.04 3phv n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3phv n GLY 27 N 0.10 0.13 3.57 3.38 0.00 -1.26 -4.99 105.19 106.12 3phv n GLY 27 Ca 0.13 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.85 3phv n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3phv s ALA 28 N -0.45 2.95 -0.20 4.61 0.00 -1.18 -5.02 121.76 122.46 3phv s ALA 28 Ca 0.00 -1.18 -0.08 0.00 0.00 0.00 0.00 51.96 50.70 3phv s ALA 28 Cb 0.00 -0.95 -0.20 0.00 0.00 0.00 0.00 23.12 21.97 3phv s ALA 28 CO 0.00 0.63 0.05 -0.25 0.00 0.00 0.00 175.76 176.19 3phv n ASP 29 N 0.99 2.01 -4.94 0.00 9.92 -1.26 -1.24 116.55 122.03 3phv n ASP 29 Ca -0.14 0.16 -0.20 0.00 -0.53 0.00 0.00 54.79 54.08 3phv n ASP 29 Cb 0.52 -0.74 -0.02 0.00 -0.64 0.00 0.00 41.12 40.25 3phv n ASP 29 CO 0.00 0.00 0.00 -1.81 0.13 0.00 0.00 177.20 175.52 3phv s ASP 30 N -6.93 5.74 -0.28 -2.24 1.01 -1.26 -3.71 116.67 109.01 3phv s ASP 30 Ca -0.30 -0.29 -0.06 0.00 0.71 0.00 0.00 52.55 52.61 3phv s ASP 30 Cb 0.09 -1.17 0.00 0.00 1.01 0.00 0.00 42.92 42.85 3phv s ASP 30 CO 0.64 -0.38 0.06 -0.89 0.21 0.00 0.00 175.17 174.81 3phv s THR 31 N -2.21 3.87 0.00 -1.27 2.01 -1.26 -3.29 115.64 113.49 3phv s THR 31 Ca 0.43 -0.62 0.05 0.00 0.31 0.00 0.00 61.69 61.86 3phv s THR 31 Cb -0.08 -2.94 -0.01 0.00 0.01 0.00 0.00 72.50 69.47 3phv s THR 31 CO 0.29 0.16 -0.15 0.54 -0.69 0.00 0.00 174.62 174.78 3phv s VAL 32 N 1.50 1.17 0.25 3.82 0.11 -1.02 0.24 120.40 126.47 3phv s VAL 32 Ca 0.03 -0.73 0.02 0.00 -2.93 0.00 0.00 61.98 58.37 3phv s VAL 32 Cb -0.16 -1.00 -0.01 0.00 -1.53 0.00 0.00 36.38 33.68 3phv s VAL 32 CO 0.01 0.25 0.08 0.18 -3.33 0.00 0.00 175.10 172.29 3phv n LEU 33 N 2.50 0.00 -4.76 2.54 4.32 0.84 -0.92 117.00 121.53 3phv n LEU 33 Ca -0.15 -1.83 -0.41 0.00 -0.02 0.00 0.00 56.01 53.60 3phv n LEU 33 Cb 0.55 0.55 -0.02 0.00 -1.62 0.00 0.00 43.42 42.88 3phv n LEU 33 CO 0.24 -0.28 1.01 -0.70 -1.22 0.00 0.00 177.39 176.44 3phv s GLU 34 N -2.93 4.34 -0.83 3.23 2.12 -1.26 -3.17 118.70 120.21 3phv s GLU 34 Ca 0.11 2.21 -0.26 0.00 0.36 0.00 0.00 54.97 57.39 3phv s GLU 34 Cb 0.01 -3.10 -0.12 0.00 0.26 0.00 0.00 34.13 31.17 3phv s GLU 34 CO 0.08 -0.25 2.31 -2.00 -0.54 0.00 0.00 175.26 174.85 3phv s GLU 35 N -1.18 1.76 0.15 4.30 -6.30 -1.26 -4.69 118.70 111.48 3phv s GLU 35 Ca 0.53 0.30 0.10 0.00 -2.50 0.00 0.00 54.97 53.39 3phv s GLU 35 Cb -0.40 -4.85 -0.04 0.00 0.00 0.00 0.00 34.13 28.85 3phv s GLU 35 CO 0.48 -4.30 -0.22 0.00 0.02 0.00 0.00 175.26 171.25 3phv s MET 36 N 8.51 1.31 -0.50 4.30 0.23 -1.26 -5.05 119.30 126.84 3phv s MET 36 Ca 0.88 -1.36 -0.27 0.00 -1.03 0.00 0.00 55.69 53.91 3phv s MET 36 Cb -0.11 -1.57 0.03 0.00 -1.53 0.00 0.00 34.83 31.65 3phv s MET 36 CO 0.07 0.35 1.04 -1.12 -2.03 0.00 0.00 175.02 173.33 3phv s SER 37 N -2.35 6.51 -0.12 -1.18 0.01 -1.26 -5.03 113.70 110.28 3phv s SER 37 Ca 0.14 0.15 -0.20 0.00 1.31 0.00 0.00 55.95 57.35 3phv s SER 37 Cb -0.08 -2.50 -0.04 0.00 0.21 0.00 0.00 66.02 63.61 3phv s SER 37 CO 0.07 -1.22 0.58 -0.76 0.41 0.00 0.00 173.24 172.31 3phv s LEU 38 N 4.22 4.26 0.00 2.44 1.43 -1.26 -5.03 118.68 124.76 3phv s LEU 38 Ca 0.41 0.93 -0.30 0.00 -1.03 0.00 0.00 54.13 54.14 3phv s LEU 38 Cb -0.09 -2.85 -0.06 0.00 0.03 0.00 0.00 46.19 43.22 3phv s LEU 38 CO 0.27 -0.09 1.46 -2.16 0.23 0.00 0.00 176.35 176.06 3phv s PRO 39 N 0.93 4.26 0.00 1.29 0.04 -1.26 -4.82 135.00 135.44 3phv s PRO 39 Ca 0.30 2.03 0.00 0.00 0.04 0.00 0.00 61.00 63.38 3phv s PRO 39 Cb -0.16 -3.61 0.00 0.00 0.04 0.00 0.00 34.50 30.77 3phv s PRO 39 CO 0.13 -0.62 0.00 0.41 0.04 0.00 0.00 177.00 176.96 3phv n GLY 40 N 3.73 -0.29 3.63 0.56 0.00 -1.26 -5.09 105.19 106.47 3phv n GLY 40 Ca 0.14 -1.48 -0.35 0.00 0.00 0.00 0.00 46.02 44.33 3phv n GLY 40 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 3phv s ARG 41 N -1.75 3.61 0.33 1.61 1.70 -1.26 -5.13 118.95 118.06 3phv s ARG 41 Ca 0.00 -0.39 0.09 0.00 -0.47 0.00 0.00 55.73 54.96 3phv s ARG 41 Cb 0.00 -3.03 -0.05 0.00 -0.57 0.00 0.00 34.95 31.30 3phv s ARG 41 CO 0.00 0.42 0.01 1.67 -1.08 0.00 0.00 175.30 176.32 3phv s TRP 42 N -0.06 2.56 -0.15 5.89 -2.14 -1.26 -4.21 118.94 119.56 3phv s TRP 42 Ca 0.05 -0.42 -0.03 0.00 2.66 0.00 0.00 56.10 58.36 3phv s TRP 42 Cb -0.12 -1.47 0.05 0.00 -3.10 0.00 0.00 33.47 28.83 3phv s TRP 42 CO 0.02 0.48 0.03 0.21 -2.66 0.00 0.00 176.95 175.03 3phv s LYS 43 N -3.71 0.54 0.18 3.25 2.47 -0.57 -4.99 119.74 116.90 3phv s LYS 43 Ca 0.35 -0.19 -0.33 0.00 -1.56 0.00 0.00 55.97 54.23 3phv s LYS 43 Cb -0.01 -1.69 -0.14 0.00 -1.46 0.00 0.00 37.83 34.53 3phv s LYS 43 CO 0.19 -0.54 1.54 -2.30 0.16 0.00 0.00 175.35 174.40 3phv n PRO 44 N 5.12 2.13 -4.14 4.03 -0.02 -1.26 -2.55 135.00 138.31 3phv n PRO 44 Ca -0.08 0.77 -0.09 0.00 -2.02 0.00 0.00 63.50 62.07 3phv n PRO 44 Cb 0.48 -2.51 -0.10 0.00 -0.02 0.00 0.00 33.50 31.35 3phv n PRO 44 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3phv s LYS 45 N 0.55 0.85 -0.01 -0.52 2.20 -1.03 -4.91 119.74 116.87 3phv s LYS 45 Ca 0.76 -1.38 0.01 0.00 -0.36 0.00 0.00 55.97 54.99 3phv s LYS 45 Cb -0.67 0.15 0.01 0.00 -1.51 0.00 0.00 37.83 35.81 3phv s LYS 45 CO 0.41 -0.19 -0.02 1.41 -0.36 0.00 0.00 175.35 176.60 3phv s MET 46 N -3.98 0.26 0.00 4.03 1.75 -1.26 0.05 119.30 120.14 3phv s MET 46 Ca 0.19 -0.03 0.00 0.00 -1.25 0.00 0.00 55.69 54.60 3phv s MET 46 Cb 0.07 -0.33 0.00 0.00 2.84 0.00 0.00 34.83 37.41 3phv s MET 46 CO -0.02 -0.02 0.00 -0.89 -0.65 0.00 0.00 175.02 173.44 3phv n ILE 47 N 3.49 0.00 -3.67 10.11 2.08 -0.85 -4.91 119.36 125.61 3phv n ILE 47 Ca -0.19 0.00 -0.01 0.00 0.56 0.00 0.00 62.75 63.11 3phv n ILE 47 Cb 0.55 -0.11 -0.01 0.00 -0.75 0.00 0.00 39.64 39.33 3phv n ILE 47 CO 0.00 0.00 0.00 -0.83 0.56 0.00 0.00 176.55 176.28 3phv s GLY 48 N -0.66 -0.33 0.00 7.39 0.00 -1.25 -2.41 107.32 110.06 3phv s GLY 48 Ca 0.00 0.52 0.00 0.00 0.00 0.00 0.00 44.72 45.24 3phv s GLY 48 CO 0.00 0.10 0.00 0.61 0.00 0.00 0.00 173.10 173.81 3phv n GLY 49 N -0.45 1.25 3.20 0.20 0.00 -1.06 -4.87 105.19 103.46 3phv n GLY 49 Ca -0.07 0.50 -0.17 0.00 0.00 0.00 0.00 46.02 46.28 3phv n GLY 49 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3phv n ILE 50 N 0.00 -7.97 0.00 -0.61 5.41 -1.26 -3.76 119.36 111.17 3phv n ILE 50 Ca 0.00 0.33 0.00 0.00 1.00 0.00 0.00 62.75 64.08 3phv n ILE 50 Cb 0.00 -5.65 0.00 0.00 -0.71 0.00 0.00 39.64 33.28 3phv n ILE 50 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 3phv n GLY 51 N -0.75 2.95 1.46 7.39 0.00 -1.26 -5.04 105.19 109.93 3phv n GLY 51 Ca -0.02 -0.98 0.00 0.00 0.00 0.00 0.00 46.02 45.02 3phv n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3phv n GLY 52 N 0.00 1.17 3.17 -0.02 0.00 -1.25 -4.93 105.19 103.33 3phv n GLY 52 Ca 0.00 -1.01 -0.07 0.00 0.00 0.00 0.00 46.02 44.93 3phv n GLY 52 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3phv n PHE 53 N 2.51 0.19 -3.65 1.61 3.01 -1.25 -2.56 117.46 117.31 3phv n PHE 53 Ca 0.00 -0.08 -0.37 0.00 1.01 0.00 0.00 57.45 58.00 3phv n PHE 53 Cb 0.00 -0.94 -0.06 0.00 -0.01 0.00 0.00 39.48 38.46 3phv n PHE 53 CO 0.00 0.00 0.00 0.42 1.01 0.00 0.00 176.76 178.19 3phv s ILE 54 N 5.05 5.26 -0.24 4.37 1.01 -1.01 -5.00 121.20 130.64 3phv s ILE 54 Ca 0.24 0.54 -0.22 0.00 0.00 0.00 0.00 60.65 61.21 3phv s ILE 54 Cb 0.00 -3.58 -0.01 0.00 0.01 0.00 0.00 42.46 38.88 3phv s ILE 54 CO 0.08 0.56 0.72 -0.75 0.00 0.00 0.00 174.94 175.55 3phv s LYS 55 N -0.77 4.15 0.53 2.79 2.20 -1.26 -2.01 119.74 125.37 3phv s LYS 55 Ca 0.19 0.74 0.05 0.00 -0.36 0.00 0.00 55.97 56.59 3phv s LYS 55 Cb -0.14 -3.64 0.02 0.00 -1.51 0.00 0.00 37.83 32.56 3phv s LYS 55 CO 0.08 -0.45 0.33 0.14 -0.36 0.00 0.00 175.35 175.09 3phv s VAL 56 N 2.60 1.65 -0.54 4.02 -7.23 0.11 -4.74 120.40 116.26 3phv s VAL 56 Ca 0.30 -1.58 0.04 0.00 -1.81 0.00 0.00 61.98 58.94 3phv s VAL 56 Cb -0.15 -2.22 0.15 0.00 0.56 0.00 0.00 36.38 34.71 3phv s VAL 56 CO 0.08 0.00 0.35 0.00 -0.31 0.00 0.00 175.10 175.22 3phv s ARG 57 N -4.19 1.76 0.18 4.82 1.70 0.98 -2.48 118.95 121.72 3phv s ARG 57 Ca 0.30 -2.59 -0.33 0.00 -0.47 0.00 0.00 55.73 52.64 3phv s ARG 57 Cb -0.01 -2.74 -0.13 0.00 -0.57 0.00 0.00 34.95 31.50 3phv s ARG 57 CO 0.19 -1.23 1.68 0.94 -1.08 0.00 0.00 175.30 175.80 3phv n GLN 58 N 2.81 2.53 -4.39 3.89 7.27 -1.06 -2.92 117.38 125.51 3phv n GLN 58 Ca 0.15 0.91 -0.31 0.00 0.07 0.00 0.00 57.00 57.82 3phv n GLN 58 Cb 0.36 -2.73 -0.10 0.00 2.41 0.00 0.00 30.24 30.17 3phv n GLN 58 CO 0.00 0.00 0.00 0.71 0.07 0.00 0.00 177.06 177.84 3phv s TYR 59 N 1.24 2.80 -0.26 3.69 2.02 -0.76 -1.52 117.35 124.56 3phv s TYR 59 Ca 0.77 -0.11 0.00 0.00 -0.37 0.00 0.00 57.07 57.36 3phv s TYR 59 Cb -0.57 -1.53 -0.17 0.00 -0.40 0.00 0.00 41.96 39.29 3phv s TYR 59 CO 0.35 0.38 -0.22 -0.25 -1.57 0.00 0.00 175.55 174.24 3phv n ASP 60 N 1.22 1.98 -2.46 2.29 10.43 -1.26 -3.13 116.55 125.61 3phv n ASP 60 Ca -0.15 -0.08 -0.11 0.00 2.57 0.00 0.00 54.79 57.02 3phv n ASP 60 Cb 0.52 -0.46 0.04 0.00 1.84 0.00 0.00 41.12 43.06 3phv n ASP 60 CO 0.00 0.00 0.00 1.67 -1.07 0.00 0.00 177.20 177.80 3phv n GLN 61 N -3.36 2.60 -1.84 -1.24 7.27 -1.26 -3.33 117.38 116.21 3phv n GLN 61 Ca -0.46 -3.81 -0.42 0.00 0.07 0.00 0.00 57.00 52.37 3phv n GLN 61 Cb 0.98 -1.92 -0.03 0.00 2.41 0.00 0.00 30.24 31.68 3phv n GLN 61 CO 0.00 0.00 0.00 0.42 0.07 0.00 0.00 177.06 177.55 3phv s ILE 62 N -4.17 2.78 -0.99 1.69 -1.09 -0.93 -4.21 121.20 114.27 3phv s ILE 62 Ca 0.38 0.30 -0.23 0.00 -2.23 0.00 0.00 60.65 58.87 3phv s ILE 62 Cb 0.36 -3.19 0.06 0.00 -1.58 0.00 0.00 42.46 38.11 3phv s ILE 62 CO -0.00 0.00 1.40 -0.22 -1.23 0.00 0.00 174.94 174.89 3phv s LEU 63 N 2.52 3.67 0.02 2.97 2.96 -1.26 -1.96 118.68 127.59 3phv s LEU 63 Ca 0.76 -1.46 -0.25 0.00 -0.22 0.00 0.00 54.13 52.96 3phv s LEU 63 Cb -0.43 -2.55 -0.05 0.00 0.50 0.00 0.00 46.19 43.67 3phv s LEU 63 CO 0.34 -1.48 0.78 -0.63 -1.32 0.00 0.00 176.35 174.04 3phv s ILE 64 N 4.75 4.80 -0.30 6.68 1.01 0.17 -4.65 121.20 133.67 3phv s ILE 64 Ca 0.44 1.64 -0.06 0.00 0.00 0.00 0.00 60.65 62.67 3phv s ILE 64 Cb -0.01 -4.12 0.01 0.00 0.01 0.00 0.00 42.46 38.35 3phv s ILE 64 CO -0.08 0.32 0.07 -0.70 0.00 0.00 0.00 174.94 174.55 3phv s GLU 65 N 0.23 3.04 -0.15 2.79 2.12 0.15 -1.91 118.70 124.96 3phv s GLU 65 Ca 0.40 -0.89 0.02 0.00 0.36 0.00 0.00 54.97 54.85 3phv s GLU 65 Cb -0.20 -3.36 0.02 0.00 0.26 0.00 0.00 34.13 30.85 3phv s GLU 65 CO 0.23 -0.46 -0.19 -1.50 -0.54 0.00 0.00 175.26 172.79 3phv s ILE 66 N 1.48 1.94 -1.65 -3.70 2.07 -0.51 -0.94 121.20 119.89 3phv s ILE 66 Ca 0.02 -0.88 -0.18 0.00 -1.41 0.00 0.00 60.65 58.20 3phv s ILE 66 Cb -0.17 -1.74 0.15 0.00 0.13 0.00 0.00 42.46 40.82 3phv s ILE 66 CO 0.02 0.52 0.79 0.00 -1.91 0.00 0.00 174.94 174.36 3phv n GLY 68 N -1.39 2.86 3.64 0.00 0.00 -1.26 -4.81 105.19 104.22 3phv n GLY 68 Ca 0.07 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.70 3phv n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3phv s HIS 69 N -2.62 3.32 0.57 1.61 3.76 0.22 -5.06 115.29 117.08 3phv s HIS 69 Ca 0.00 0.68 -0.18 0.00 -0.15 0.00 0.00 55.06 55.41 3phv s HIS 69 Cb 0.00 -2.68 -0.05 0.00 1.11 0.00 0.00 32.58 30.96 3phv s HIS 69 CO 0.00 -0.19 1.09 0.15 -0.85 0.00 0.00 174.74 174.95 3phv s LYS 70 N 1.95 3.32 -0.29 1.40 -0.14 -1.26 -1.43 119.74 123.29 3phv s LYS 70 Ca 0.22 1.44 -0.16 0.00 -1.36 0.00 0.00 55.97 56.11 3phv s LYS 70 Cb -0.15 -2.02 0.17 0.00 -1.68 0.00 0.00 37.83 34.15 3phv s LYS 70 CO 0.09 -0.84 1.07 0.00 -0.76 0.00 0.00 175.35 174.91 3phv s ALA 71 N -2.06 -2.56 0.46 5.17 0.00 -0.80 -4.91 121.76 117.07 3phv s ALA 71 Ca 0.69 2.08 0.07 0.00 0.00 0.00 0.00 51.96 54.80 3phv s ALA 71 Cb -0.20 -1.91 -0.00 0.00 0.00 0.00 0.00 23.12 21.01 3phv s ALA 71 CO 0.30 -0.55 0.38 0.96 0.00 0.00 0.00 175.76 176.86 3phv s ILE 72 N 1.61 2.26 0.00 0.00 -4.36 -1.26 0.46 121.20 119.92 3phv s ILE 72 Ca -0.06 -1.43 0.00 0.00 -0.26 0.00 0.00 60.65 58.90 3phv s ILE 72 Cb -0.04 -2.69 0.00 0.00 1.25 0.00 0.00 42.46 40.99 3phv s ILE 72 CO -0.15 0.00 0.00 0.61 0.24 0.00 0.00 174.94 175.64 3phv n GLY 73 N -1.61 1.95 3.76 6.27 0.00 -0.83 -4.88 105.19 109.86 3phv n GLY 73 Ca 0.02 -1.86 -0.35 0.00 0.00 0.00 0.00 46.02 43.84 3phv n GLY 73 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3phv s THR 74 N -1.42 3.00 -0.00 2.61 -4.23 -1.21 -2.19 115.64 112.20 3phv s THR 74 Ca 0.00 0.57 -0.01 0.00 -1.18 0.00 0.00 61.69 61.07 3phv s THR 74 Cb 0.00 -3.16 -0.00 0.00 1.34 0.00 0.00 72.50 70.68 3phv s THR 74 CO 0.00 -0.19 0.02 0.54 -0.54 0.00 0.00 174.62 174.45 3phv s VAL 75 N -1.91 0.02 -0.06 2.29 0.11 -1.18 -4.77 120.40 114.90 3phv s VAL 75 Ca 0.72 -0.16 0.04 0.00 -2.93 0.00 0.00 61.98 59.65 3phv s VAL 75 Cb -0.25 -0.09 -0.02 0.00 -1.53 0.00 0.00 36.38 34.49 3phv s VAL 75 CO 0.34 -0.09 -0.18 -0.76 -3.33 0.00 0.00 175.10 171.08 3phv s LEU 76 N -0.26 2.49 0.08 2.54 1.02 0.14 -1.82 118.68 122.87 3phv s LEU 76 Ca -0.03 -0.32 0.10 0.00 0.02 0.00 0.00 54.13 53.90 3phv s LEU 76 Cb -0.02 -1.49 -0.03 0.00 0.02 0.00 0.00 46.19 44.66 3phv s LEU 76 CO -0.00 0.30 -0.26 -0.69 0.02 0.00 0.00 176.35 175.71 3phv s VAL 77 N -0.46 2.16 0.00 -1.59 1.01 -1.15 -0.11 120.40 120.27 3phv s VAL 77 Ca 0.05 -1.54 0.00 0.00 0.00 0.00 0.00 61.98 60.50 3phv s VAL 77 Cb -0.12 -1.88 0.00 0.00 0.00 0.00 0.00 36.38 34.38 3phv s VAL 77 CO 0.02 0.24 0.00 0.61 0.00 0.00 0.00 175.10 175.97 3phv n GLY 78 N 1.42 0.18 3.56 4.51 0.00 -1.19 -0.01 105.19 113.65 3phv n GLY 78 Ca -0.17 -1.18 -0.18 0.00 0.00 0.00 0.00 46.02 44.49 3phv n GLY 78 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 3phv s PRO 79 N -2.00 1.91 0.23 1.61 0.02 -1.26 -4.11 135.00 131.40 3phv s PRO 79 Ca 0.00 0.22 0.11 0.00 0.02 0.00 0.00 61.00 61.35 3phv s PRO 79 Cb 0.00 -4.88 -0.05 0.00 0.02 0.00 0.00 34.50 29.60 3phv s PRO 79 CO 0.00 -4.11 -0.15 0.99 -0.33 0.00 0.00 177.00 173.40 3phv s THR 80 N 13.29 2.81 -0.09 0.99 2.01 -1.26 -5.05 115.64 128.34 3phv s THR 80 Ca 0.85 -2.05 -0.25 0.00 0.31 0.00 0.00 61.69 60.55 3phv s THR 80 Cb -0.11 -2.44 -0.29 0.00 0.01 0.00 0.00 72.50 69.68 3phv s THR 80 CO 0.05 -0.26 0.82 1.55 -0.69 0.00 0.00 174.62 176.09 3phv h PRO 81 N 2.56 0.15 -6.25 4.92 0.13 -1.95 -3.47 132.00 128.10 3phv h PRO 81 Ca -0.44 -0.26 -0.64 0.00 -0.87 0.00 0.00 66.00 63.79 3phv h PRO 81 Cb 1.23 0.10 -0.30 0.00 0.13 0.00 0.00 31.00 32.17 3phv h PRO 81 CO 0.56 1.13 -0.87 0.54 -0.23 0.00 0.00 178.00 179.13 3phv s VAL 82 N -2.33 1.79 0.21 1.56 0.11 -1.26 -5.01 120.40 115.48 3phv s VAL 82 Ca -0.16 -0.98 -0.30 0.00 -2.93 0.00 0.00 61.98 57.60 3phv s VAL 82 Cb -0.01 -1.49 -0.09 0.00 -1.53 0.00 0.00 36.38 33.26 3phv s VAL 82 CO 0.76 0.49 1.37 0.20 -3.33 0.00 0.00 175.10 174.59 3phv s ASN 83 N -0.57 6.79 -0.05 3.54 0.01 -1.26 -4.73 114.94 118.67 3phv s ASN 83 Ca 0.09 2.51 0.01 0.00 -0.71 0.00 0.00 52.86 54.75 3phv s ASN 83 Cb -0.09 -2.61 0.02 0.00 0.41 0.00 0.00 41.25 38.98 3phv s ASN 83 CO -0.01 -0.60 -0.04 -0.63 -1.51 0.00 0.00 177.10 174.31 3phv s ILE 84 N 0.12 0.53 -0.61 0.60 1.01 -0.09 -2.55 121.20 120.21 3phv s ILE 84 Ca 0.58 -0.10 -0.18 0.00 0.00 0.00 0.00 60.65 60.96 3phv s ILE 84 Cb -0.39 -0.57 0.12 0.00 0.01 0.00 0.00 42.46 41.63 3phv s ILE 84 CO 0.40 0.23 0.67 -0.63 0.00 0.00 0.00 174.94 175.61 3phv s ILE 85 N 1.05 4.99 0.27 2.92 1.01 -0.07 -2.44 121.20 128.93 3phv s ILE 85 Ca -0.09 -1.28 -0.04 0.00 0.00 0.00 0.00 60.65 59.24 3phv s ILE 85 Cb -0.14 -4.46 0.07 0.00 0.01 0.00 0.00 42.46 37.94 3phv s ILE 85 CO -0.01 -1.07 0.17 0.61 0.00 0.00 0.00 174.94 174.64 3phv n GLY 86 N 5.17 -3.56 0.39 6.18 0.00 -1.21 -2.55 105.19 109.61 3phv n GLY 86 Ca -0.07 -1.28 -0.16 0.00 0.00 0.00 0.00 46.02 44.50 3phv n GLY 86 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 3phv h ARG 87 N 0.00 -0.78 -0.55 1.61 9.65 -1.26 -3.06 114.38 119.99 3phv h ARG 87 Ca -0.07 0.05 0.19 0.00 -1.10 0.00 0.00 59.98 59.05 3phv h ARG 87 Cb 0.24 0.18 -0.10 0.00 -1.39 0.00 0.00 29.97 28.90 3phv h ARG 87 CO 0.04 -0.52 0.16 0.27 2.80 0.00 0.00 179.97 182.73 3phv n ASN 88 N -5.48 0.07 -0.10 -3.80 6.94 -1.24 -0.77 115.26 110.88 3phv n ASN 88 Ca -0.11 0.92 -0.19 0.00 -0.02 0.00 0.00 54.58 55.18 3phv n ASN 88 Cb 0.38 -0.40 -0.10 0.00 -2.36 0.00 0.00 39.78 37.30 3phv n ASN 88 CO 0.00 0.00 0.00 0.18 -1.03 0.00 0.00 177.26 176.41 3phv n LEU 89 N -4.44 1.85 -0.31 -4.53 4.32 -1.21 -3.77 117.00 108.91 3phv n LEU 89 Ca 0.17 0.46 0.11 0.00 -0.02 0.00 0.00 56.01 56.73 3phv n LEU 89 Cb 0.58 -0.95 0.33 0.00 -1.62 0.00 0.00 43.42 41.76 3phv n LEU 89 CO -0.02 0.15 1.22 -0.07 -1.22 0.00 0.00 177.39 177.45 3phv h LEU 90 N -1.00 0.76 -0.71 2.23 3.38 -1.07 0.71 115.31 119.61 3phv h LEU 90 Ca -0.30 0.05 0.14 0.00 0.09 0.00 0.00 57.88 57.86 3phv h LEU 90 Cb 1.17 -0.10 -0.13 0.00 0.09 0.00 0.00 40.66 41.69 3phv h LEU 90 CO -0.18 0.38 -0.20 0.74 0.09 0.00 0.00 178.44 179.27 3phv h THR 91 N 0.80 0.27 0.00 0.22 2.02 -1.12 -1.30 112.91 113.80 3phv h THR 91 Ca 0.48 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.66 3phv h THR 91 Cb 0.67 0.27 0.00 0.00 -1.74 0.00 0.00 68.15 67.35 3phv h THR 91 CO -0.24 0.00 -0.41 1.67 0.37 0.00 0.00 175.52 176.91 3phv n GLN 92 N -5.47 0.03 -0.31 6.66 -0.06 0.13 -3.62 117.38 114.74 3phv n GLN 92 Ca 0.09 0.01 0.11 0.00 -2.00 0.00 0.00 57.00 55.21 3phv n GLN 92 Cb 0.37 -1.52 0.28 0.00 -4.06 0.00 0.00 30.24 25.31 3phv n GLN 92 CO 0.00 0.00 0.00 0.44 -0.20 0.00 0.00 177.06 177.30 3phv n ILE 93 N -1.56 0.85 -0.07 1.69 -5.35 -0.54 -4.90 119.36 109.48 3phv n ILE 93 Ca 0.06 -0.92 0.00 0.00 -0.27 0.00 0.00 62.75 61.61 3phv n ILE 93 Cb 0.35 0.65 0.00 0.00 -1.74 0.00 0.00 39.64 38.89 3phv n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3phv n GLY 94 N 1.54 2.17 2.81 3.28 0.00 -1.14 -4.99 105.19 108.86 3phv n GLY 94 Ca 0.22 0.00 -0.48 0.00 0.00 0.00 0.00 46.02 45.76 3phv n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3phv s THR 96 N 0.36 0.78 -0.20 0.00 2.01 -1.26 -4.61 115.64 112.73 3phv s THR 96 Ca 0.74 -1.85 -0.03 0.00 0.31 0.00 0.00 61.69 60.86 3phv s THR 96 Cb -1.04 -1.59 -0.01 0.00 0.01 0.00 0.00 72.50 69.88 3phv s THR 96 CO 0.48 -0.78 -0.07 -0.22 -0.69 0.00 0.00 174.62 173.34 3phv s LEU 97 N -2.88 2.80 -0.65 4.42 0.20 -1.26 -5.10 118.68 116.21 3phv s LEU 97 Ca 0.10 -0.40 -0.04 0.00 0.69 0.00 0.00 54.13 54.49 3phv s LEU 97 Cb 0.03 -1.69 0.17 0.00 -0.43 0.00 0.00 46.19 44.26 3phv s LEU 97 CO -0.03 0.02 0.48 0.20 -0.29 0.00 0.00 176.35 176.72 3phv s ASN 98 N 1.24 5.35 0.00 3.68 0.01 -1.26 -5.32 114.94 118.65 3phv s ASN 98 Ca 0.03 -2.88 0.00 0.00 -0.71 0.00 0.00 52.86 49.30 3phv s ASN 98 Cb -0.14 -1.88 0.00 0.00 0.41 0.00 0.00 41.25 39.63 3phv s ASN 98 CO -0.03 -0.38 0.24 2.22 -1.51 0.00 0.00 177.10 177.64