#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1sh9 s GLN 2 N 0.00 3.30 -0.08 -0.52 0.74 -1.26 -5.08 119.66 116.77 1sh9 s GLN 2 Ca 0.00 -0.67 0.05 0.00 0.05 0.00 0.00 55.36 54.79 1sh9 s GLN 2 Cb 0.00 -2.90 -0.00 0.00 1.10 0.00 0.00 33.01 31.21 1sh9 s GLN 2 CO 0.00 -0.17 -0.22 0.96 -0.55 0.00 0.00 175.29 175.30 1sh9 s ILE 3 N 1.37 1.91 0.82 -2.34 -4.36 -1.26 -5.12 121.20 112.22 1sh9 s ILE 3 Ca 0.05 -0.95 -0.11 0.00 -0.26 0.00 0.00 60.65 59.37 1sh9 s ILE 3 Cb -0.14 -1.64 0.12 0.00 1.25 0.00 0.00 42.46 42.04 1sh9 s ILE 3 CO -0.05 0.53 1.17 0.42 0.24 0.00 0.00 174.94 177.25 1sh9 s THR 4 N 0.19 2.08 -0.24 8.37 -4.23 -1.26 -5.02 115.64 115.53 1sh9 s THR 4 Ca -0.12 -0.11 0.13 0.00 -1.18 0.00 0.00 61.69 60.40 1sh9 s THR 4 Cb -0.16 -2.97 0.51 0.00 1.34 0.00 0.00 72.50 71.22 1sh9 s THR 4 CO 0.06 0.00 1.43 0.18 -0.54 0.00 0.00 174.62 175.76 1sh9 n LEU 5 N -3.32 3.95 0.06 4.79 4.77 -1.26 -4.52 117.00 121.48 1sh9 n LEU 5 Ca 0.11 -3.41 0.11 0.00 -0.03 0.00 0.00 56.01 52.78 1sh9 n LEU 5 Cb 0.60 -0.59 0.45 0.00 -2.33 0.00 0.00 43.42 41.55 1sh9 n LEU 5 CO 0.51 0.98 0.85 0.79 -1.33 0.00 0.00 177.39 179.18 1sh9 n TRP 6 N -0.89 0.46 -4.16 -1.77 7.02 -1.26 -4.69 117.44 112.15 1sh9 n TRP 6 Ca 0.28 0.16 -0.14 0.00 -1.02 0.00 0.00 57.50 56.78 1sh9 n TRP 6 Cb 0.96 -0.76 -0.11 0.00 -2.42 0.00 0.00 31.31 28.98 1sh9 n TRP 6 CO 0.00 0.00 0.00 -0.65 -2.02 0.00 0.00 177.69 175.02 1sh9 s GLN 7 N -3.12 0.79 0.24 -0.99 -0.21 -1.26 -5.11 119.66 109.99 1sh9 s GLN 7 Ca 0.08 -1.12 -0.31 0.00 0.02 0.00 0.00 55.36 54.03 1sh9 s GLN 7 Cb 0.12 -0.44 -0.11 0.00 1.00 0.00 0.00 33.01 33.57 1sh9 s GLN 7 CO 0.42 0.06 1.64 1.03 -2.12 0.00 0.00 175.29 176.32 1sh9 s ARG 8 N -2.77 4.14 -1.15 2.91 0.52 -1.26 -4.86 118.95 116.48 1sh9 s ARG 8 Ca 0.04 2.55 -0.22 0.00 -0.52 0.00 0.00 55.73 57.58 1sh9 s ARG 8 Cb -0.03 -3.06 -0.03 0.00 0.52 0.00 0.00 34.95 32.35 1sh9 s ARG 8 CO -0.01 -0.67 1.85 -1.25 0.02 0.00 0.00 175.30 175.25 1sh9 s PRO 9 N 0.40 2.94 0.01 3.54 0.04 -1.26 -4.95 135.00 135.72 1sh9 s PRO 9 Ca 0.69 -1.22 -0.09 0.00 0.04 0.00 0.00 61.00 60.41 1sh9 s PRO 9 Cb -0.48 -5.29 -0.05 0.00 0.04 0.00 0.00 34.50 28.72 1sh9 s PRO 9 CO 0.39 -3.34 0.32 -0.51 0.04 0.00 0.00 177.00 173.89 1sh9 s LEU 10 N 8.80 4.39 0.04 -3.56 1.43 -1.26 -0.05 118.68 128.47 1sh9 s LEU 10 Ca 0.63 0.70 0.01 0.00 -1.03 0.00 0.00 54.13 54.44 1sh9 s LEU 10 Cb -0.01 -2.67 -0.02 0.00 0.03 0.00 0.00 46.19 43.53 1sh9 s LEU 10 CO 0.08 0.27 -0.06 0.68 0.23 0.00 0.00 176.35 177.55 1sh9 s VAL 11 N -1.25 0.38 0.08 -1.59 -7.23 0.77 -4.95 120.40 106.61 1sh9 s VAL 11 Ca 0.27 -1.08 -0.22 0.00 -1.81 0.00 0.00 61.98 59.13 1sh9 s VAL 11 Cb -0.14 -0.56 -0.06 0.00 0.56 0.00 0.00 36.38 36.18 1sh9 s VAL 11 CO 0.15 -0.47 0.67 -0.89 -0.31 0.00 0.00 175.10 174.24 1sh9 s THR 12 N -1.60 4.68 0.00 5.32 2.01 -1.26 -0.82 115.64 123.98 1sh9 s THR 12 Ca -0.11 1.43 0.05 0.00 0.31 0.00 0.00 61.69 63.37 1sh9 s THR 12 Cb -0.09 -4.01 -0.01 0.00 0.01 0.00 0.00 72.50 68.40 1sh9 s THR 12 CO -0.01 0.48 -0.15 -0.63 -0.69 0.00 0.00 174.62 173.62 1sh9 s ILE 13 N -0.72 1.19 -0.27 1.82 -1.09 0.21 -3.62 121.20 118.71 1sh9 s ILE 13 Ca 0.33 -0.76 -0.03 0.00 -2.23 0.00 0.00 60.65 57.97 1sh9 s ILE 13 Cb -0.20 -1.01 0.03 0.00 -1.58 0.00 0.00 42.46 39.70 1sh9 s ILE 13 CO 0.21 0.25 -0.01 -0.75 -1.23 0.00 0.00 174.94 173.40 1sh9 s LYS 14 N -0.59 2.74 -0.08 2.79 2.20 -1.06 0.16 119.74 125.90 1sh9 s LYS 14 Ca 0.05 -1.06 -0.01 0.00 -0.36 0.00 0.00 55.97 54.59 1sh9 s LYS 14 Cb -0.06 -3.12 0.03 0.00 -1.51 0.00 0.00 37.83 33.16 1sh9 s LYS 14 CO 0.00 -0.48 -0.02 -1.50 -0.36 0.00 0.00 175.35 172.99 1sh9 s ILE 15 N 1.33 0.53 -1.57 5.43 1.10 0.11 -2.39 121.20 125.75 1sh9 s ILE 15 Ca -0.01 0.01 -0.04 0.00 -0.51 0.00 0.00 60.65 60.10 1sh9 s ILE 15 Cb -0.18 -0.64 0.01 0.00 0.15 0.00 0.00 42.46 41.80 1sh9 s ILE 15 CO -0.02 0.28 0.53 0.61 -2.11 0.00 0.00 174.94 174.23 1sh9 n GLY 16 N 5.01 -0.52 3.08 1.50 0.00 -1.26 -0.74 105.19 112.25 1sh9 n GLY 16 Ca -0.10 0.12 0.00 0.00 0.00 0.00 0.00 46.02 46.04 1sh9 n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1sh9 n GLY 17 N -1.45 0.91 3.75 -0.02 0.00 -1.26 -4.99 105.19 102.14 1sh9 n GLY 17 Ca -0.12 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.58 1sh9 n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1sh9 s GLN 18 N -0.09 2.89 -0.17 1.61 -0.21 0.08 -5.10 119.66 118.67 1sh9 s GLN 18 Ca 0.00 -0.62 -0.07 0.00 0.02 0.00 0.00 55.36 54.69 1sh9 s GLN 18 Cb 0.00 -2.74 -0.04 0.00 1.00 0.00 0.00 33.01 31.23 1sh9 s GLN 18 CO 0.00 0.60 0.07 -0.51 -2.12 0.00 0.00 175.29 173.34 1sh9 s LEU 19 N -1.99 3.91 0.18 2.90 1.43 -1.26 0.06 118.68 123.91 1sh9 s LEU 19 Ca 0.25 0.15 -0.01 0.00 -1.03 0.00 0.00 54.13 53.48 1sh9 s LEU 19 Cb -0.12 -1.98 -0.04 0.00 0.03 0.00 0.00 46.19 44.08 1sh9 s LEU 19 CO 0.16 0.22 0.11 -0.13 0.23 0.00 0.00 176.35 176.94 1sh9 s ARG 20 N 0.12 1.12 -0.08 1.70 3.00 0.12 -4.98 118.95 119.95 1sh9 s ARG 20 Ca 0.06 -1.57 0.04 0.00 0.00 0.00 0.00 55.73 54.26 1sh9 s ARG 20 Cb -0.12 0.25 -0.01 0.00 0.00 0.00 0.00 34.95 35.07 1sh9 s ARG 20 CO 0.00 -0.35 -0.22 -2.00 0.00 0.00 0.00 175.30 172.74 1sh9 s GLU 21 N -4.12 2.85 0.11 3.54 2.12 -1.26 0.63 118.70 122.57 1sh9 s GLU 21 Ca 0.34 -0.84 0.03 0.00 0.36 0.00 0.00 54.97 54.86 1sh9 s GLU 21 Cb 0.07 -2.31 -0.04 0.00 0.26 0.00 0.00 34.13 32.12 1sh9 s GLU 21 CO 0.09 0.31 -0.09 0.00 -0.54 0.00 0.00 175.26 175.03 1sh9 s ALA 22 N 0.04 1.14 -0.21 6.30 0.00 0.00 -4.53 121.76 124.50 1sh9 s ALA 22 Ca -0.09 -1.32 -0.12 0.00 0.00 0.00 0.00 51.96 50.44 1sh9 s ALA 22 Cb -0.15 0.08 -0.05 0.00 0.00 0.00 0.00 23.12 23.00 1sh9 s ALA 22 CO 0.05 -0.13 0.21 -1.17 0.00 0.00 0.00 175.76 174.73 1sh9 s LEU 23 N -2.84 4.17 -0.42 0.00 2.96 -0.32 -0.16 118.68 122.06 1sh9 s LEU 23 Ca 0.10 0.28 -0.28 0.00 -0.22 0.00 0.00 54.13 54.01 1sh9 s LEU 23 Cb 0.01 -2.21 -0.00 0.00 0.50 0.00 0.00 46.19 44.49 1sh9 s LEU 23 CO -0.02 0.08 1.56 -0.76 -1.32 0.00 0.00 176.35 175.90 1sh9 s LEU 24 N 0.78 3.51 -0.33 -0.68 1.43 0.93 -0.97 118.68 123.37 1sh9 s LEU 24 Ca 0.11 0.85 0.01 0.00 -1.03 0.00 0.00 54.13 54.08 1sh9 s LEU 24 Cb -0.13 -3.39 0.08 0.00 0.03 0.00 0.00 46.19 42.79 1sh9 s LEU 24 CO 0.03 -1.63 0.03 -0.62 0.23 0.00 0.00 176.35 174.40 1sh9 s ASP 25 N 4.96 4.81 0.43 2.29 2.15 -0.51 -4.80 116.67 126.00 1sh9 s ASP 25 Ca 0.66 -1.81 0.29 0.00 0.43 0.00 0.00 52.55 52.12 1sh9 s ASP 25 Cb -0.16 -1.66 1.07 0.00 -0.30 0.00 0.00 42.92 41.87 1sh9 s ASP 25 CO 0.31 -0.35 1.84 0.71 -0.17 0.00 0.00 175.17 177.51 1sh9 h THR 26 N 6.57 0.00 -0.26 1.71 1.35 -1.93 -2.84 112.91 117.52 1sh9 h THR 26 Ca -0.12 -0.50 0.00 0.00 -0.55 0.00 0.00 66.41 65.24 1sh9 h THR 26 Cb 1.04 1.42 0.00 0.00 -1.73 0.00 0.00 68.15 68.88 1sh9 h THR 26 CO 0.54 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 176.42 1sh9 n GLY 27 N 0.28 0.24 3.20 5.82 0.00 -1.26 -4.80 105.19 108.67 1sh9 n GLY 27 Ca 0.02 -0.30 -0.30 0.00 0.00 0.00 0.00 46.02 45.45 1sh9 n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1sh9 s ALA 28 N -1.66 1.91 0.03 4.61 0.00 -1.07 -5.02 121.76 120.57 1sh9 s ALA 28 Ca 0.19 -0.87 -0.11 0.00 0.00 0.00 0.00 51.96 51.17 1sh9 s ALA 28 Cb 0.10 -0.66 -0.33 0.00 0.00 0.00 0.00 23.12 22.23 1sh9 s ALA 28 CO 0.13 0.32 0.97 -0.44 0.00 0.00 0.00 175.76 176.74 1sh9 h ASP 29 N 6.38 0.68 -2.04 0.00 3.32 -1.87 0.16 116.42 123.06 1sh9 h ASP 29 Ca -0.28 -0.78 -0.52 0.00 0.02 0.00 0.00 57.03 55.47 1sh9 h ASP 29 Cb 1.19 -0.22 -0.06 0.00 0.22 0.00 0.00 39.33 40.46 1sh9 h ASP 29 CO 0.47 1.62 -0.53 -1.81 -1.72 0.00 0.00 179.24 177.27 1sh9 s ASP 30 N -7.40 5.11 -0.20 6.45 1.01 -1.26 -1.60 116.67 118.78 1sh9 s ASP 30 Ca -0.09 -0.50 -0.12 0.00 0.71 0.00 0.00 52.55 52.56 1sh9 s ASP 30 Cb 0.05 -1.04 -0.05 0.00 1.01 0.00 0.00 42.92 42.89 1sh9 s ASP 30 CO 0.91 -0.17 0.21 -0.89 0.21 0.00 0.00 175.17 175.45 1sh9 s THR 31 N -2.28 5.35 -0.07 -1.27 2.01 -1.26 -3.33 115.64 114.78 1sh9 s THR 31 Ca 0.36 0.35 0.04 0.00 0.31 0.00 0.00 61.69 62.75 1sh9 s THR 31 Cb -0.06 -3.55 -0.00 0.00 0.01 0.00 0.00 72.50 68.90 1sh9 s THR 31 CO 0.24 0.38 -0.21 -0.63 -0.69 0.00 0.00 174.62 173.71 1sh9 s ILE 32 N 0.66 1.79 -0.06 1.82 1.09 0.41 -1.40 121.20 125.52 1sh9 s ILE 32 Ca 0.12 -0.89 0.03 0.00 -1.10 0.00 0.00 60.65 58.81 1sh9 s ILE 32 Cb -0.13 -1.55 0.01 0.00 -1.06 0.00 0.00 42.46 39.73 1sh9 s ILE 32 CO 0.02 0.50 -0.13 -0.36 -0.10 0.00 0.00 174.94 174.88 1sh9 s PHE 33 N 0.22 1.44 0.00 3.97 0.08 -0.60 0.11 117.98 123.20 1sh9 s PHE 33 Ca -0.12 -0.49 -0.23 0.00 0.12 0.00 0.00 56.93 56.21 1sh9 s PHE 33 Cb -0.15 -1.04 -0.05 0.00 -0.57 0.00 0.00 43.02 41.21 1sh9 s PHE 33 CO 0.06 -0.23 0.70 -2.00 -0.10 0.00 0.00 175.22 173.64 1sh9 s GLU 34 N 0.47 4.43 0.00 0.44 2.12 -1.26 -2.01 118.70 122.89 1sh9 s GLU 34 Ca -0.11 0.92 0.00 0.00 0.36 0.00 0.00 54.97 56.14 1sh9 s GLU 34 Cb -0.14 -3.38 0.00 0.00 0.26 0.00 0.00 34.13 30.87 1sh9 s GLU 34 CO 0.03 0.26 0.00 0.39 -0.54 0.00 0.00 175.26 175.40 1sh9 n GLU 35 N 3.01 0.00 -3.68 4.30 4.71 -1.26 -4.95 120.64 122.76 1sh9 n GLU 35 Ca -0.04 0.00 -0.10 0.00 -0.01 0.00 0.00 57.16 57.01 1sh9 n GLU 35 Cb 0.51 0.00 -0.05 0.00 -1.01 0.00 0.00 31.44 30.89 1sh9 n GLU 35 CO 0.00 0.00 0.00 0.96 0.09 0.00 0.00 177.13 178.18 1sh9 s ILE 36 N 0.00 0.09 -0.21 -3.67 -5.25 -1.26 -5.11 121.20 105.78 1sh9 s ILE 36 Ca 0.00 -0.70 -0.07 0.00 -0.99 0.00 0.00 60.65 58.89 1sh9 s ILE 36 Cb 0.00 -1.20 -0.03 0.00 2.95 0.00 0.00 42.46 44.18 1sh9 s ILE 36 CO 0.00 -0.39 0.05 -0.44 -1.79 0.00 0.00 174.94 172.37 1sh9 s SER 37 N -2.81 5.19 0.04 4.36 0.01 -1.26 -5.08 113.70 114.15 1sh9 s SER 37 Ca 0.03 -0.11 0.07 0.00 1.31 0.00 0.00 55.95 57.25 1sh9 s SER 37 Cb 0.02 -1.90 -0.02 0.00 0.21 0.00 0.00 66.02 64.33 1sh9 s SER 37 CO -0.12 0.06 -0.21 -0.76 0.41 0.00 0.00 173.24 172.62 1sh9 s LEU 38 N 1.02 2.16 0.95 2.44 1.43 -1.26 -4.85 118.68 120.57 1sh9 s LEU 38 Ca 0.03 -0.52 -0.12 0.00 -1.03 0.00 0.00 54.13 52.50 1sh9 s LEU 38 Cb -0.14 -1.00 0.11 0.00 0.03 0.00 0.00 46.19 45.18 1sh9 s LEU 38 CO 0.03 0.17 0.78 -2.65 0.23 0.00 0.00 176.35 174.91 1sh9 n PRO 39 N 1.90 -0.52 -0.64 1.29 -0.02 -1.26 -4.95 135.00 130.80 1sh9 n PRO 39 Ca -0.17 -0.10 0.09 0.00 -2.02 0.00 0.00 63.50 61.30 1sh9 n PRO 39 Cb 0.53 -2.12 -0.02 0.00 -0.02 0.00 0.00 33.50 31.87 1sh9 n PRO 39 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1sh9 n GLY 40 N 0.90 -1.80 3.87 -1.23 0.00 -1.26 -4.88 105.19 100.79 1sh9 n GLY 40 Ca 0.09 -1.24 -0.31 0.00 0.00 0.00 0.00 46.02 44.56 1sh9 n GLY 40 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 1sh9 s ARG 41 N -1.20 3.84 0.00 1.61 1.70 -1.26 -5.09 118.95 118.54 1sh9 s ARG 41 Ca 0.00 0.47 0.00 0.00 -0.47 0.00 0.00 55.73 55.73 1sh9 s ARG 41 Cb 0.00 -2.46 0.00 0.00 -0.57 0.00 0.00 34.95 31.92 1sh9 s ARG 41 CO 0.00 0.09 0.00 -2.67 -1.08 0.00 0.00 175.30 171.64 1sh9 n TRP 42 N -0.84 0.00 -3.67 5.89 4.27 -1.26 -4.78 117.44 117.06 1sh9 n TRP 42 Ca 0.02 0.00 -0.18 0.00 -3.89 0.00 0.00 57.50 53.45 1sh9 n TRP 42 Cb 0.54 0.00 -0.17 0.00 -1.36 0.00 0.00 31.31 30.32 1sh9 n TRP 42 CO 0.00 0.00 0.00 0.15 -2.29 0.00 0.00 177.69 175.55 1sh9 s LYS 43 N -1.98 -0.02 -0.54 -2.67 1.02 -1.07 -4.90 119.74 109.59 1sh9 s LYS 43 Ca 0.00 0.47 -0.27 0.00 0.02 0.00 0.00 55.97 56.18 1sh9 s LYS 43 Cb 0.00 -0.41 -0.09 0.00 -0.52 0.00 0.00 37.83 36.81 1sh9 s LYS 43 CO 0.00 -0.32 2.44 -0.35 -0.92 0.00 0.00 175.35 176.19 1sh9 n PRO 44 N 5.31 0.96 -4.26 -1.68 -0.04 -1.26 -2.02 135.00 132.01 1sh9 n PRO 44 Ca -0.04 0.04 -0.24 0.00 -0.04 0.00 0.00 63.50 63.22 1sh9 n PRO 44 Cb 0.50 -3.14 -0.07 0.00 -0.04 0.00 0.00 33.50 30.74 1sh9 n PRO 44 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 1sh9 s LYS 45 N 8.19 2.34 -0.02 0.54 2.20 -0.15 -4.95 119.74 127.89 1sh9 s LYS 45 Ca 1.04 -1.28 0.05 0.00 -0.36 0.00 0.00 55.97 55.42 1sh9 s LYS 45 Cb -0.35 -2.25 -0.01 0.00 -1.51 0.00 0.00 37.83 33.71 1sh9 s LYS 45 CO 0.31 0.40 -0.18 -1.64 -0.36 0.00 0.00 175.35 173.88 1sh9 s MET 46 N -3.36 1.49 0.14 4.03 -1.94 -1.26 0.41 119.30 118.81 1sh9 s MET 46 Ca 0.29 -0.63 0.05 0.00 -1.71 0.00 0.00 55.69 53.70 1sh9 s MET 46 Cb -0.08 -1.42 -0.04 0.00 2.01 0.00 0.00 34.83 35.30 1sh9 s MET 46 CO 0.19 0.36 -0.11 0.96 -0.01 0.00 0.00 175.02 176.41 1sh9 s ILE 47 N -0.34 1.25 0.24 2.53 -4.36 -0.74 -4.95 121.20 114.83 1sh9 s ILE 47 Ca 0.05 -1.97 0.07 0.00 -0.26 0.00 0.00 60.65 58.53 1sh9 s ILE 47 Cb -0.08 -1.76 -0.05 0.00 1.25 0.00 0.00 42.46 41.82 1sh9 s ILE 47 CO -0.00 -0.65 -0.09 -0.83 0.24 0.00 0.00 174.94 173.62 1sh9 s GLY 48 N -2.98 1.61 0.00 6.27 0.00 -1.26 -0.56 107.32 110.40 1sh9 s GLY 48 Ca 0.15 -1.78 0.00 0.00 0.00 0.00 0.00 44.72 43.09 1sh9 s GLY 48 CO 0.02 -1.78 0.00 0.61 0.00 0.00 0.00 173.10 171.95 1sh9 n GLY 49 N -0.47 2.59 3.76 0.20 0.00 0.27 -4.98 105.19 106.56 1sh9 n GLY 49 Ca -0.07 -0.45 -0.41 0.00 0.00 0.00 0.00 46.02 45.10 1sh9 n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1sh9 s ILE 50 N -1.29 3.05 0.00 -0.61 1.09 -1.26 -2.96 121.20 119.23 1sh9 s ILE 50 Ca 0.00 1.04 0.00 0.00 -1.10 0.00 0.00 60.65 60.59 1sh9 s ILE 50 Cb 0.00 -3.66 0.00 0.00 -1.06 0.00 0.00 42.46 37.74 1sh9 s ILE 50 CO 0.00 0.24 0.00 0.61 -0.10 0.00 0.00 174.94 175.69 1sh9 n GLY 51 N 1.13 2.35 0.00 6.18 0.00 -1.26 -4.91 105.19 108.67 1sh9 n GLY 51 Ca 0.00 -0.36 0.00 0.00 0.00 0.00 0.00 46.02 45.66 1sh9 n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1sh9 n GLY 52 N 0.00 -0.23 3.60 -0.02 0.00 -1.16 -5.14 105.19 102.25 1sh9 n GLY 52 Ca 0.00 -0.87 -0.26 0.00 0.00 0.00 0.00 46.02 44.89 1sh9 n GLY 52 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1sh9 s PHE 53 N -4.00 2.49 -0.00 1.61 -0.71 -1.26 -0.56 117.98 115.55 1sh9 s PHE 53 Ca 0.00 -0.51 -0.10 0.00 -1.04 0.00 0.00 56.93 55.28 1sh9 s PHE 53 Cb 0.00 -1.52 0.01 0.00 -1.21 0.00 0.00 43.02 40.30 1sh9 s PHE 53 CO 0.00 0.50 0.21 0.14 -1.34 0.00 0.00 175.22 174.72 1sh9 s VAL 54 N -2.59 0.07 -0.09 -2.49 -7.23 0.28 -4.97 120.40 103.38 1sh9 s VAL 54 Ca 0.34 -0.61 -0.20 0.00 -1.81 0.00 0.00 61.98 59.70 1sh9 s VAL 54 Cb 0.03 -0.52 -0.04 0.00 0.56 0.00 0.00 36.38 36.41 1sh9 s VAL 54 CO 0.18 -0.34 0.55 -0.54 -0.31 0.00 0.00 175.10 174.65 1sh9 s LYS 55 N -1.41 4.36 0.23 4.82 -0.14 -1.26 -1.79 119.74 124.55 1sh9 s LYS 55 Ca -0.14 0.60 0.00 0.00 -1.36 0.00 0.00 55.97 55.07 1sh9 s LYS 55 Cb -0.06 -3.43 -0.04 0.00 -1.68 0.00 0.00 37.83 32.61 1sh9 s LYS 55 CO 0.02 0.16 0.12 0.14 -0.76 0.00 0.00 175.35 175.03 1sh9 s VAL 56 N 0.58 0.23 -0.15 3.17 -7.23 0.16 -4.47 120.40 112.70 1sh9 s VAL 56 Ca 0.30 -2.00 -0.06 0.00 -1.81 0.00 0.00 61.98 58.41 1sh9 s VAL 56 Cb -0.16 -2.55 -0.04 0.00 0.56 0.00 0.00 36.38 34.19 1sh9 s VAL 56 CO 0.13 0.00 0.04 -0.13 -0.31 0.00 0.00 175.10 174.83 1sh9 s ARG 57 N -4.07 3.69 -0.30 4.82 0.52 0.56 -0.98 118.95 123.19 1sh9 s ARG 57 Ca 0.38 -0.36 -0.11 0.00 -0.52 0.00 0.00 55.73 55.12 1sh9 s ARG 57 Cb 0.07 -3.08 -0.03 0.00 0.52 0.00 0.00 34.95 32.43 1sh9 s ARG 57 CO 0.13 0.40 0.18 -1.14 0.02 0.00 0.00 175.30 174.89 1sh9 s GLN 58 N -0.00 3.61 -0.16 3.54 0.74 -0.86 -1.06 119.66 125.47 1sh9 s GLN 58 Ca 0.05 -0.54 -0.03 0.00 0.05 0.00 0.00 55.36 54.89 1sh9 s GLN 58 Cb -0.12 -3.63 -0.02 0.00 1.10 0.00 0.00 33.01 30.33 1sh9 s GLN 58 CO 0.01 -0.32 -0.07 0.71 -0.55 0.00 0.00 175.29 175.07 1sh9 s TYR 59 N 1.69 2.95 0.05 1.67 1.51 -0.22 -2.60 117.35 122.40 1sh9 s TYR 59 Ca 0.06 -0.50 0.01 0.00 -1.01 0.00 0.00 57.07 55.63 1sh9 s TYR 59 Cb -0.17 -1.95 -0.04 0.00 -0.11 0.00 0.00 41.96 39.70 1sh9 s TYR 59 CO 0.09 -0.17 0.12 -0.51 -1.11 0.00 0.00 175.55 173.97 1sh9 s ASP 60 N 0.54 5.84 -1.30 2.29 1.01 -1.26 -0.19 116.67 123.59 1sh9 s ASP 60 Ca -0.05 0.12 -0.03 0.00 0.71 0.00 0.00 52.55 53.30 1sh9 s ASP 60 Cb -0.15 -1.68 0.01 0.00 1.01 0.00 0.00 42.92 42.12 1sh9 s ASP 60 CO 0.03 0.20 0.91 0.00 0.21 0.00 0.00 175.17 176.52 1sh9 n GLN 61 N 0.58 -6.06 -3.80 8.23 6.02 -1.14 -4.92 117.38 116.29 1sh9 n GLN 61 Ca -0.09 0.73 -0.35 0.00 -0.01 0.00 0.00 57.00 57.29 1sh9 n GLN 61 Cb 0.52 -5.57 -0.09 0.00 1.02 0.00 0.00 30.24 26.12 1sh9 n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 1sh9 s ILE 62 N -3.46 5.24 0.03 5.09 1.09 0.16 -4.73 121.20 124.63 1sh9 s ILE 62 Ca 0.16 0.13 -0.30 0.00 -1.10 0.00 0.00 60.65 59.54 1sh9 s ILE 62 Cb -0.07 -3.39 -0.04 0.00 -1.06 0.00 0.00 42.46 37.89 1sh9 s ILE 62 CO 0.77 0.44 1.07 -2.16 -0.10 0.00 0.00 174.94 174.96 1sh9 s PRO 63 N 0.42 4.51 0.07 2.79 0.04 -1.26 -1.30 135.00 140.26 1sh9 s PRO 63 Ca 0.07 1.57 0.08 0.00 0.04 0.00 0.00 61.00 62.75 1sh9 s PRO 63 Cb -0.12 -3.41 -0.03 0.00 0.04 0.00 0.00 34.50 30.99 1sh9 s PRO 63 CO -0.01 -0.12 -0.21 0.42 0.04 0.00 0.00 177.00 177.12 1sh9 s ILE 64 N 0.97 1.71 -0.29 0.56 1.09 0.24 -4.43 121.20 121.04 1sh9 s ILE 64 Ca 0.54 -1.34 0.02 0.00 -1.10 0.00 0.00 60.65 58.78 1sh9 s ILE 64 Cb -0.25 -1.51 0.07 0.00 -1.06 0.00 0.00 42.46 39.71 1sh9 s ILE 64 CO 0.29 0.11 -0.04 -0.70 -0.10 0.00 0.00 174.94 174.50 1sh9 s GLU 65 N -1.46 2.11 -0.23 2.79 2.12 -1.00 -0.35 118.70 122.68 1sh9 s GLU 65 Ca 0.07 -1.47 -0.06 0.00 0.36 0.00 0.00 54.97 53.88 1sh9 s GLU 65 Cb -0.09 -3.05 -0.02 0.00 0.26 0.00 0.00 34.13 31.23 1sh9 s GLU 65 CO 0.03 -0.68 0.02 0.42 -0.54 0.00 0.00 175.26 174.51 1sh9 s ILE 66 N 1.09 3.97 -1.35 -3.70 1.01 0.14 -2.57 121.20 119.79 1sh9 s ILE 66 Ca -0.03 -0.29 -0.13 0.00 0.00 0.00 0.00 60.65 60.20 1sh9 s ILE 66 Cb -0.20 -2.83 0.11 0.00 0.01 0.00 0.00 42.46 39.55 1sh9 s ILE 66 CO -0.05 0.38 0.54 0.00 0.00 0.00 0.00 174.94 175.82 1sh9 n GLY 68 N -1.16 1.30 3.66 0.00 0.00 -1.26 -5.02 105.19 102.71 1sh9 n GLY 68 Ca 0.03 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.67 1sh9 n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1sh9 s HIS 69 N -3.04 3.35 -0.21 1.61 4.02 0.23 -5.06 115.29 116.19 1sh9 s HIS 69 Ca 0.00 0.52 -0.08 0.00 1.02 0.00 0.00 55.06 56.52 1sh9 s HIS 69 Cb 0.00 -2.48 -0.04 0.00 -1.02 0.00 0.00 32.58 29.04 1sh9 s HIS 69 CO 0.00 -0.02 0.08 0.21 1.02 0.00 0.00 174.74 176.03 1sh9 s LYS 70 N 1.35 3.92 0.05 1.40 2.20 -1.26 0.27 119.74 127.67 1sh9 s LYS 70 Ca 0.16 -0.36 0.01 0.00 -0.36 0.00 0.00 55.97 55.42 1sh9 s LYS 70 Cb -0.15 -3.30 -0.03 0.00 -1.51 0.00 0.00 37.83 32.84 1sh9 s LYS 70 CO 0.07 0.13 -0.05 0.14 -0.36 0.00 0.00 175.35 175.28 1sh9 s VAL 71 N 0.77 0.40 -0.10 4.02 -7.23 0.53 -4.96 120.40 113.82 1sh9 s VAL 71 Ca 0.04 -1.37 -0.00 0.00 -1.81 0.00 0.00 61.98 58.84 1sh9 s VAL 71 Cb -0.13 -0.93 -0.02 0.00 0.56 0.00 0.00 36.38 35.85 1sh9 s VAL 71 CO 0.02 -0.64 -0.09 -0.63 -0.31 0.00 0.00 175.10 173.45 1sh9 s ILE 72 N -2.39 3.49 0.17 -0.62 1.09 -1.26 0.81 121.20 122.49 1sh9 s ILE 72 Ca -0.03 -0.53 -0.15 0.00 -1.10 0.00 0.00 60.65 58.84 1sh9 s ILE 72 Cb -0.03 -2.46 0.05 0.00 -1.06 0.00 0.00 42.46 38.97 1sh9 s ILE 72 CO -0.03 0.55 0.73 0.61 -0.10 0.00 0.00 174.94 176.70 1sh9 n GLY 73 N 2.90 0.88 3.71 6.18 0.00 -0.42 -4.85 105.19 113.59 1sh9 n GLY 73 Ca -0.18 -1.12 -0.41 0.00 0.00 0.00 0.00 46.02 44.31 1sh9 n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1sh9 s THR 74 N -2.22 4.91 -0.08 2.61 2.01 -1.26 -0.66 115.64 120.95 1sh9 s THR 74 Ca 0.16 1.90 0.03 0.00 0.31 0.00 0.00 61.69 64.09 1sh9 s THR 74 Cb -0.02 -4.25 0.01 0.00 0.01 0.00 0.00 72.50 68.24 1sh9 s THR 74 CO 0.05 0.18 -0.19 -0.69 -0.69 0.00 0.00 174.62 173.29 1sh9 s VAL 75 N 0.95 1.67 -0.16 3.82 1.01 0.73 -4.51 120.40 123.91 1sh9 s VAL 75 Ca 0.48 -0.79 -0.08 0.00 0.00 0.00 0.00 61.98 61.58 1sh9 s VAL 75 Cb -0.20 -1.47 -0.05 0.00 0.00 0.00 0.00 36.38 34.67 1sh9 s VAL 75 CO 0.25 0.47 0.13 -0.76 0.00 0.00 0.00 175.10 175.20 1sh9 s LEU 76 N 0.47 4.27 -0.10 3.92 1.43 -0.49 -1.06 118.68 127.12 1sh9 s LEU 76 Ca -0.17 0.33 0.04 0.00 -1.03 0.00 0.00 54.13 53.30 1sh9 s LEU 76 Cb -0.17 -2.07 -0.01 0.00 0.03 0.00 0.00 46.19 43.97 1sh9 s LEU 76 CO 0.07 0.28 -0.22 -0.69 0.23 0.00 0.00 176.35 176.02 1sh9 s VAL 77 N -0.27 2.28 0.00 -1.59 1.01 -0.23 -1.56 120.40 120.04 1sh9 s VAL 77 Ca 0.11 -0.95 0.00 0.00 0.00 0.00 0.00 61.98 61.14 1sh9 s VAL 77 Cb -0.11 -1.88 0.00 0.00 0.00 0.00 0.00 36.38 34.39 1sh9 s VAL 77 CO 0.01 0.56 0.00 0.61 0.00 0.00 0.00 175.10 176.27 1sh9 n GLY 78 N 3.37 -0.24 3.64 4.51 0.00 -0.85 -0.33 105.19 115.29 1sh9 n GLY 78 Ca -0.18 -0.97 -0.47 0.00 0.00 0.00 0.00 46.02 44.39 1sh9 n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1sh9 n PRO 79 N -0.18 2.15 -3.66 1.61 -0.04 -1.26 -4.09 135.00 129.53 1sh9 n PRO 79 Ca 0.00 0.75 -0.08 0.00 -0.04 0.00 0.00 63.50 64.13 1sh9 n PRO 79 Cb 0.00 -2.79 -0.08 0.00 -0.04 0.00 0.00 33.50 30.59 1sh9 n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1sh9 s THR 80 N 5.20 -0.07 -2.00 0.52 -1.32 -1.26 -5.00 115.64 111.72 1sh9 s THR 80 Ca 0.95 0.03 0.08 0.00 -1.21 0.00 0.00 61.69 61.54 1sh9 s THR 80 Cb -0.61 -0.88 0.22 0.00 -1.51 0.00 0.00 72.50 69.72 1sh9 s THR 80 CO 0.47 0.01 0.91 -0.81 -2.21 0.00 0.00 174.62 172.99 1sh9 n PRO 81 N 4.38 0.49 -3.64 7.08 -0.04 -1.26 -4.62 135.00 137.39 1sh9 n PRO 81 Ca -0.20 0.00 -0.06 0.00 -0.04 0.00 0.00 63.50 63.19 1sh9 n PRO 81 Cb 0.57 -1.24 -0.07 0.00 -0.04 0.00 0.00 33.50 32.72 1sh9 n PRO 81 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1sh9 s ALA 82 N -2.00 -2.10 0.16 0.55 0.00 -1.26 -5.14 121.76 111.98 1sh9 s ALA 82 Ca 0.11 1.95 -0.30 0.00 0.00 0.00 0.00 51.96 53.73 1sh9 s ALA 82 Cb 0.05 -1.57 -0.08 0.00 0.00 0.00 0.00 23.12 21.53 1sh9 s ALA 82 CO 0.09 -0.25 1.19 -0.80 0.00 0.00 0.00 175.76 175.98 1sh9 s ASN 83 N 0.55 7.10 -0.07 0.00 0.01 -1.26 -4.75 114.94 116.51 1sh9 s ASN 83 Ca -0.00 2.18 0.02 0.00 -0.71 0.00 0.00 52.86 54.35 1sh9 s ASN 83 Cb -0.05 -2.60 0.01 0.00 0.41 0.00 0.00 41.25 39.03 1sh9 s ASN 83 CO -0.10 -0.37 -0.12 -0.69 -1.51 0.00 0.00 177.10 174.31 1sh9 s VAL 84 N 0.10 1.14 -0.43 1.60 1.01 0.30 -1.18 120.40 122.94 1sh9 s VAL 84 Ca 0.53 -0.46 -0.17 0.00 0.00 0.00 0.00 61.98 61.88 1sh9 s VAL 84 Cb -0.32 -1.05 0.03 0.00 0.00 0.00 0.00 36.38 35.04 1sh9 s VAL 84 CO 0.35 0.36 0.42 -0.63 0.00 0.00 0.00 175.10 175.60 1sh9 s ILE 85 N 0.81 5.12 0.38 2.22 -1.09 -0.14 -0.44 121.20 128.06 1sh9 s ILE 85 Ca -0.12 -0.49 -0.04 0.00 -2.23 0.00 0.00 60.65 57.77 1sh9 s ILE 85 Cb -0.15 -4.04 0.08 0.00 -1.58 0.00 0.00 42.46 36.77 1sh9 s ILE 85 CO 0.02 -0.44 0.52 0.61 -1.23 0.00 0.00 174.94 174.42 1sh9 n GLY 86 N 5.13 -0.46 0.24 6.18 0.00 -1.21 -1.42 105.19 113.66 1sh9 n GLY 86 Ca -0.08 -1.81 0.09 0.00 0.00 0.00 0.00 46.02 44.21 1sh9 n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1sh9 h ARG 87 N 0.00 0.00 0.00 1.61 3.08 -0.64 -1.65 114.38 116.77 1sh9 h ARG 87 Ca -0.17 0.00 -0.01 0.00 0.07 0.00 0.00 59.98 59.88 1sh9 h ARG 87 Cb 0.52 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.57 1sh9 h ARG 87 CO 0.14 0.18 -0.03 -2.95 -1.07 0.00 0.00 179.97 176.25 1sh9 h ASN 88 N 0.00 0.00 0.00 7.04 -1.07 -1.55 -2.62 115.58 117.38 1sh9 h ASN 88 Ca -0.00 0.00 -0.14 0.00 0.07 0.00 0.00 56.30 56.22 1sh9 h ASN 88 Cb 0.40 0.00 -0.03 0.00 -2.07 0.00 0.00 38.32 36.62 1sh9 h ASN 88 CO 0.02 0.03 -1.78 0.18 0.07 0.00 0.00 177.43 175.95 1sh9 n LEU 89 N -3.96 0.00 0.21 6.14 4.32 -1.02 -4.53 117.00 118.16 1sh9 n LEU 89 Ca -0.03 0.00 0.06 0.00 -0.02 0.00 0.00 56.01 56.02 1sh9 n LEU 89 Cb 0.11 0.19 0.46 0.00 -1.62 0.00 0.00 43.42 42.56 1sh9 n LEU 89 CO 0.29 0.19 0.79 0.24 -1.22 0.00 0.00 177.39 177.68 1sh9 h MET 90 N 0.00 0.00 0.00 3.23 2.86 -1.09 -2.27 114.93 117.66 1sh9 h MET 90 Ca -0.21 0.00 -0.02 0.00 -2.06 0.00 0.00 59.70 57.40 1sh9 h MET 90 Cb 1.34 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 33.00 1sh9 h MET 90 CO 0.01 0.30 -0.12 1.79 1.06 0.00 0.00 176.91 179.95 1sh9 h THR 91 N 0.00 0.25 -0.50 2.22 1.35 -1.71 -1.77 112.91 112.75 1sh9 h THR 91 Ca -0.00 -0.99 -0.09 0.00 -0.55 0.00 0.00 66.41 64.77 1sh9 h THR 91 Cb 0.62 1.81 -0.02 0.00 -1.73 0.00 0.00 68.15 68.82 1sh9 h THR 91 CO 0.04 0.12 -0.06 1.56 -0.25 0.00 0.00 175.52 176.93 1sh9 h GLN 92 N 0.00 0.89 -0.65 4.72 1.08 -1.65 -2.75 115.11 116.75 1sh9 h GLN 92 Ca -0.00 -0.28 0.00 0.00 -1.45 0.00 0.00 58.65 56.92 1sh9 h GLN 92 Cb 0.80 -0.08 0.00 0.00 -0.05 0.00 0.00 27.48 28.15 1sh9 h GLN 92 CO 0.02 0.92 0.00 0.44 -0.95 0.00 0.00 178.83 179.26 1sh9 n ILE 93 N -4.17 1.84 -3.63 2.54 -5.35 -1.18 -4.95 119.36 104.46 1sh9 n ILE 93 Ca 0.02 -1.13 -0.22 0.00 -0.27 0.00 0.00 62.75 61.15 1sh9 n ILE 93 Cb 0.35 0.03 0.06 0.00 -1.74 0.00 0.00 39.64 38.34 1sh9 n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1sh9 n GLY 94 N 1.02 -0.37 3.63 3.28 0.00 -1.04 -4.95 105.19 106.76 1sh9 n GLY 94 Ca 0.25 0.14 -0.41 0.00 0.00 0.00 0.00 46.02 46.00 1sh9 n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1sh9 s THR 96 N 2.64 3.13 -0.22 0.00 -4.23 -1.26 -4.76 115.64 110.93 1sh9 s THR 96 Ca 0.29 -2.07 -0.06 0.00 -1.18 0.00 0.00 61.69 58.67 1sh9 s THR 96 Cb -0.15 -2.66 -0.02 0.00 1.34 0.00 0.00 72.50 71.00 1sh9 s THR 96 CO 0.08 -0.38 0.03 -0.22 -0.54 0.00 0.00 174.62 173.59 1sh9 s LEU 97 N -3.61 3.32 0.06 4.79 2.96 -1.26 -5.10 118.68 119.85 1sh9 s LEU 97 Ca 0.31 -0.21 0.08 0.00 -0.22 0.00 0.00 54.13 54.08 1sh9 s LEU 97 Cb -0.06 -1.86 -0.03 0.00 0.50 0.00 0.00 46.19 44.74 1sh9 s LEU 97 CO 0.18 0.02 -0.21 0.20 -1.32 0.00 0.00 176.35 175.22 1sh9 s ASN 98 N 1.27 2.50 0.00 3.68 0.01 -1.26 -5.30 114.94 115.85 1sh9 s ASN 98 Ca 0.04 -0.58 0.00 0.00 -0.71 0.00 0.00 52.86 51.61 1sh9 s ASN 98 Cb -0.15 -0.18 0.00 0.00 0.41 0.00 0.00 41.25 41.33 1sh9 s ASN 98 CO 0.02 0.13 0.00 2.22 -1.51 0.00 0.00 177.10 177.96