#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1mer s GLN 2 N 0.00 3.33 -0.10 0.54 0.74 -1.26 -5.09 119.66 117.82 1mer s GLN 2 Ca 0.00 -0.21 0.02 0.00 0.05 0.00 0.00 55.36 55.22 1mer s GLN 2 Cb 0.00 -3.09 0.01 0.00 1.10 0.00 0.00 33.01 31.03 1mer s GLN 2 CO 0.00 0.75 -0.18 0.08 -0.55 0.00 0.00 175.29 175.40 1mer s VAL 3 N -1.02 1.64 0.35 1.34 1.01 -1.26 -5.13 120.40 117.33 1mer s VAL 3 Ca 0.16 -0.75 0.02 0.00 0.00 0.00 0.00 61.98 61.41 1mer s VAL 3 Cb -0.12 -1.47 -0.02 0.00 0.00 0.00 0.00 36.38 34.77 1mer s VAL 3 CO 0.05 0.47 0.54 0.42 0.00 0.00 0.00 175.10 176.58 1mer s THR 4 N 0.75 4.78 -0.38 3.92 -4.23 -1.26 -5.02 115.64 114.20 1mer s THR 4 Ca -0.11 -0.60 0.07 0.00 -1.18 0.00 0.00 61.69 59.86 1mer s THR 4 Cb -0.16 -3.73 0.64 0.00 1.34 0.00 0.00 72.50 70.59 1mer s THR 4 CO 0.02 -0.43 1.76 0.18 -0.54 0.00 0.00 174.62 175.61 1mer n LEU 5 N -1.78 5.85 0.21 4.79 4.77 -1.26 -4.27 117.00 125.31 1mer n LEU 5 Ca -0.04 -3.57 0.14 0.00 -0.03 0.00 0.00 56.01 52.52 1mer n LEU 5 Cb 0.57 -0.76 0.43 0.00 -2.33 0.00 0.00 43.42 41.33 1mer n LEU 5 CO 0.47 1.05 0.89 -0.50 -1.33 0.00 0.00 177.39 177.98 1mer h TRP 6 N 1.32 0.00 -3.43 -1.77 4.06 -2.06 -3.45 115.95 110.63 1mer h TRP 6 Ca 0.44 0.00 -0.36 0.00 2.06 0.00 0.00 58.89 61.03 1mer h TRP 6 Cb 2.42 0.00 -0.14 0.00 -1.00 0.00 0.00 29.16 30.43 1mer h TRP 6 CO 1.36 0.00 -0.65 1.14 -3.56 0.00 0.00 178.44 176.73 1mer s GLN 7 N -3.37 1.31 0.25 0.49 -2.07 -1.26 -5.09 119.66 109.91 1mer s GLN 7 Ca 0.05 -1.66 -0.31 0.00 -1.82 0.00 0.00 55.36 51.62 1mer s GLN 7 Cb 0.08 -0.53 -0.12 0.00 -1.09 0.00 0.00 33.01 31.36 1mer s GLN 7 CO 0.58 -0.12 1.66 1.03 -1.32 0.00 0.00 175.29 177.11 1mer s ARG 8 N -3.89 4.12 -1.27 9.60 0.52 -1.26 -4.83 118.95 121.95 1mer s ARG 8 Ca 0.28 2.59 -0.19 0.00 -0.52 0.00 0.00 55.73 57.90 1mer s ARG 8 Cb 0.06 -3.05 0.02 0.00 0.52 0.00 0.00 34.95 32.50 1mer s ARG 8 CO 0.08 -0.69 1.84 -0.35 0.02 0.00 0.00 175.30 176.20 1mer n PRO 9 N 3.09 2.74 -3.41 3.54 -0.04 -1.26 -4.93 135.00 134.72 1mer n PRO 9 Ca 0.12 -2.98 -0.37 0.00 -0.04 0.00 0.00 63.50 60.23 1mer n PRO 9 Cb 0.36 -3.51 -0.06 0.00 -0.04 0.00 0.00 33.50 30.25 1mer n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1mer s LEU 10 N 5.49 4.45 0.08 1.53 1.02 -1.26 -0.68 118.68 129.31 1mer s LEU 10 Ca 0.57 1.06 0.01 0.00 0.02 0.00 0.00 54.13 55.79 1mer s LEU 10 Cb 0.04 -2.86 -0.04 0.00 0.02 0.00 0.00 46.19 43.35 1mer s LEU 10 CO 0.08 0.25 -0.05 0.54 0.02 0.00 0.00 176.35 177.19 1mer s VAL 11 N -1.20 0.51 -0.03 -1.59 0.11 0.60 -4.93 120.40 113.87 1mer s VAL 11 Ca 0.29 -1.89 -0.20 0.00 -2.93 0.00 0.00 61.98 57.26 1mer s VAL 11 Cb -0.17 -1.62 -0.05 0.00 -1.53 0.00 0.00 36.38 33.01 1mer s VAL 11 CO 0.17 -0.92 0.56 -0.89 -3.33 0.00 0.00 175.10 170.69 1mer s THR 12 N -3.74 4.97 0.12 5.04 2.01 -1.26 -1.36 115.64 121.42 1mer s THR 12 Ca 0.10 1.17 0.09 0.00 0.31 0.00 0.00 61.69 63.36 1mer s THR 12 Cb 0.06 -3.90 -0.04 0.00 0.01 0.00 0.00 72.50 68.64 1mer s THR 12 CO -0.07 0.41 -0.22 0.27 -0.69 0.00 0.00 174.62 174.32 1mer s ILE 13 N -0.09 1.87 -0.15 1.82 -4.36 0.20 -1.51 121.20 118.98 1mer s ILE 13 Ca 0.30 -1.67 0.01 0.00 -0.26 0.00 0.00 60.65 59.03 1mer s ILE 13 Cb -0.18 -1.72 0.00 0.00 1.25 0.00 0.00 42.46 41.82 1mer s ILE 13 CO 0.16 -0.07 -0.18 -0.75 0.24 0.00 0.00 174.94 174.34 1mer s LYS 14 N -2.12 3.15 -0.02 0.37 2.20 0.46 -0.71 119.74 123.07 1mer s LYS 14 Ca 0.10 -0.79 0.00 0.00 -0.36 0.00 0.00 55.97 54.93 1mer s LYS 14 Cb -0.09 -2.55 0.02 0.00 -1.51 0.00 0.00 37.83 33.70 1mer s LYS 14 CO 0.05 0.02 -0.00 0.42 -0.36 0.00 0.00 175.35 175.48 1mer s ILE 15 N 0.78 0.16 -1.55 5.43 1.09 -0.55 -0.85 121.20 125.72 1mer s ILE 15 Ca -0.07 0.04 -0.14 0.00 -1.10 0.00 0.00 60.65 59.38 1mer s ILE 15 Cb -0.15 -0.23 0.10 0.00 -1.06 0.00 0.00 42.46 41.12 1mer s ILE 15 CO -0.00 0.11 0.90 0.61 -0.10 0.00 0.00 174.94 176.46 1mer n GLY 16 N 3.83 -0.49 3.07 6.18 0.00 -1.26 -0.40 105.19 116.12 1mer n GLY 16 Ca -0.23 0.17 0.00 0.00 0.00 0.00 0.00 46.02 45.96 1mer n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1mer n GLY 17 N -1.58 2.84 3.88 -0.02 0.00 -1.26 -5.00 105.19 104.05 1mer n GLY 17 Ca 0.05 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.78 1mer n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1mer s GLN 18 N -0.11 3.26 -0.16 1.61 -0.21 0.46 -5.10 119.66 119.42 1mer s GLN 18 Ca 0.00 -0.58 -0.05 0.00 0.02 0.00 0.00 55.36 54.74 1mer s GLN 18 Cb 0.00 -2.91 -0.03 0.00 1.00 0.00 0.00 33.01 31.07 1mer s GLN 18 CO 0.00 0.56 0.02 -0.51 -2.12 0.00 0.00 175.29 173.24 1mer s LEU 19 N -2.74 3.57 0.35 2.90 1.43 -1.26 -1.47 118.68 121.47 1mer s LEU 19 Ca 0.33 0.01 0.04 0.00 -1.03 0.00 0.00 54.13 53.48 1mer s LEU 19 Cb -0.12 -1.88 -0.03 0.00 0.03 0.00 0.00 46.19 44.19 1mer s LEU 19 CO 0.26 0.19 0.16 -0.54 0.23 0.00 0.00 176.35 176.66 1mer s LYS 20 N 0.24 1.77 0.14 1.70 1.02 0.11 -4.98 119.74 119.75 1mer s LYS 20 Ca 0.01 -2.04 0.10 0.00 0.02 0.00 0.00 55.97 54.06 1mer s LYS 20 Cb -0.13 -0.28 -0.04 0.00 -0.52 0.00 0.00 37.83 36.85 1mer s LYS 20 CO 0.01 -0.48 -0.23 -1.21 -0.92 0.00 0.00 175.35 172.52 1mer s GLU 21 N -3.71 1.57 0.09 1.68 2.02 -1.26 -0.63 118.70 118.45 1mer s GLU 21 Ca 0.31 -1.34 -0.18 0.00 0.02 0.00 0.00 54.97 53.78 1mer s GLU 21 Cb 0.04 -1.96 0.04 0.00 0.10 0.00 0.00 34.13 32.35 1mer s GLU 21 CO 0.18 0.45 0.43 0.00 0.02 0.00 0.00 175.26 176.33 1mer s ALA 22 N -1.26 -1.04 -0.17 5.21 0.00 -0.46 -4.60 121.76 119.45 1mer s ALA 22 Ca 0.17 0.17 -0.10 0.00 0.00 0.00 0.00 51.96 52.21 1mer s ALA 22 Cb -0.10 0.56 -0.05 0.00 0.00 0.00 0.00 23.12 23.53 1mer s ALA 22 CO 0.08 -0.57 0.16 -1.17 0.00 0.00 0.00 175.76 174.26 1mer s LEU 23 N -2.45 4.28 -0.15 0.00 2.96 0.05 -0.29 118.68 123.08 1mer s LEU 23 Ca -0.01 0.35 -0.27 0.00 -0.22 0.00 0.00 54.13 53.99 1mer s LEU 23 Cb 0.01 -2.13 -0.01 0.00 0.50 0.00 0.00 46.19 44.55 1mer s LEU 23 CO -0.08 0.25 0.91 -0.76 -1.32 0.00 0.00 176.35 175.35 1mer s LEU 24 N -0.09 4.20 -0.31 -0.68 1.43 0.14 -1.10 118.68 122.27 1mer s LEU 24 Ca 0.11 1.33 -0.00 0.00 -1.03 0.00 0.00 54.13 54.54 1mer s LEU 24 Cb -0.12 -3.38 0.10 0.00 0.03 0.00 0.00 46.19 42.82 1mer s LEU 24 CO 0.01 -0.43 0.09 -0.62 0.23 0.00 0.00 176.35 175.63 1mer s ASP 25 N 1.13 4.11 0.25 2.29 -1.08 0.10 -4.83 116.67 118.64 1mer s ASP 25 Ca 0.43 -1.69 0.23 0.00 -0.52 0.00 0.00 52.55 51.00 1mer s ASP 25 Cb -0.17 -0.95 0.98 0.00 -1.46 0.00 0.00 42.92 41.32 1mer s ASP 25 CO 0.14 -0.41 1.70 0.35 0.52 0.00 0.00 175.17 177.47 1mer n THR 26 N 4.78 0.85 1.23 1.71 -2.24 -1.26 -2.24 114.28 117.11 1mer n THR 26 Ca -0.01 0.26 0.13 0.00 -2.27 0.00 0.00 64.05 62.15 1mer n THR 26 Cb 0.42 -1.19 0.30 0.00 -2.10 0.00 0.00 70.33 67.76 1mer n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1mer n GLY 27 N -0.08 -0.07 3.73 3.38 0.00 -1.26 -4.82 105.19 106.06 1mer n GLY 27 Ca 0.02 -0.51 -0.36 0.00 0.00 0.00 0.00 46.02 45.17 1mer n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1mer s ALA 28 N -2.28 3.63 0.25 4.61 0.00 -0.95 -4.96 121.76 122.05 1mer s ALA 28 Ca 0.27 -0.56 0.10 0.00 0.00 0.00 0.00 51.96 51.78 1mer s ALA 28 Cb 0.20 -2.30 0.27 0.00 0.00 0.00 0.00 23.12 21.29 1mer s ALA 28 CO 0.45 0.11 1.56 -0.44 0.00 0.00 0.00 175.76 177.44 1mer h ASP 29 N 6.70 0.00 -2.29 0.00 3.32 -1.88 0.23 116.42 122.50 1mer h ASP 29 Ca -0.41 -0.00 -0.60 0.00 0.02 0.00 0.00 57.03 56.04 1mer h ASP 29 Cb 1.16 -0.00 -0.14 0.00 0.22 0.00 0.00 39.33 40.57 1mer h ASP 29 CO 0.76 0.68 -0.76 -1.81 -1.72 0.00 0.00 179.24 176.38 1mer s ASP 30 N -6.83 3.53 -0.11 6.45 1.01 -1.26 -2.33 116.67 117.13 1mer s ASP 30 Ca -0.01 -1.03 -0.15 0.00 0.71 0.00 0.00 52.55 52.07 1mer s ASP 30 Cb 0.12 -0.29 -0.05 0.00 1.01 0.00 0.00 42.92 43.72 1mer s ASP 30 CO 0.77 0.03 0.37 -0.89 0.21 0.00 0.00 175.17 175.66 1mer s THR 31 N -2.52 5.21 -0.01 -1.27 2.01 -1.26 -3.57 115.64 114.23 1mer s THR 31 Ca 0.29 0.73 -0.00 0.00 0.31 0.00 0.00 61.69 63.02 1mer s THR 31 Cb -0.05 -3.70 0.02 0.00 0.01 0.00 0.00 72.50 68.78 1mer s THR 31 CO 0.14 0.42 0.03 0.54 -0.69 0.00 0.00 174.62 175.06 1mer s VAL 32 N 0.10 -0.03 0.15 3.82 0.11 -0.46 -1.24 120.40 122.84 1mer s VAL 32 Ca 0.21 0.11 0.10 0.00 -2.93 0.00 0.00 61.98 59.46 1mer s VAL 32 Cb -0.14 -0.06 -0.04 0.00 -1.53 0.00 0.00 36.38 34.61 1mer s VAL 32 CO 0.08 0.04 -0.22 -0.76 -3.33 0.00 0.00 175.10 170.91 1mer s LEU 33 N 0.53 2.38 0.98 2.54 1.43 0.81 -0.69 118.68 126.66 1mer s LEU 33 Ca -0.04 -0.80 -0.12 0.00 -1.03 0.00 0.00 54.13 52.13 1mer s LEU 33 Cb -0.06 -1.02 0.18 0.00 0.03 0.00 0.00 46.19 45.31 1mer s LEU 33 CO -0.02 0.08 1.11 -0.70 0.23 0.00 0.00 176.35 177.05 1mer s GLU 34 N -2.40 0.61 0.23 1.70 2.56 -1.25 -0.24 118.70 119.90 1mer s GLU 34 Ca 0.15 0.43 -0.32 0.00 0.00 0.00 0.00 54.97 55.23 1mer s GLU 34 Cb -0.08 -1.77 -0.13 0.00 2.00 0.00 0.00 34.13 34.16 1mer s GLU 34 CO 0.07 -2.59 1.61 -1.91 -0.56 0.00 0.00 175.26 171.88 1mer n GLU 35 N -4.06 2.50 -3.56 4.30 4.07 -1.17 -4.40 120.64 118.32 1mer n GLU 35 Ca 0.05 0.90 -0.11 0.00 -0.06 0.00 0.00 57.16 57.94 1mer n GLU 35 Cb 0.58 -2.68 -0.03 0.00 -0.06 0.00 0.00 31.44 29.25 1mer n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1mer s MET 36 N 0.40 1.21 -0.17 5.31 0.23 -1.26 -5.03 119.30 120.00 1mer s MET 36 Ca 0.72 -0.63 -0.25 0.00 -1.03 0.00 0.00 55.69 54.50 1mer s MET 36 Cb -0.56 0.53 -0.02 0.00 -1.53 0.00 0.00 34.83 33.25 1mer s MET 36 CO 0.41 -0.51 0.82 -1.54 -2.03 0.00 0.00 175.02 172.17 1mer s SER 37 N -2.79 6.94 0.08 -1.18 1.04 -1.26 -5.02 113.70 111.51 1mer s SER 37 Ca 0.03 1.15 0.08 0.00 0.48 0.00 0.00 55.95 57.70 1mer s SER 37 Cb 0.00 -2.45 -0.04 0.00 0.10 0.00 0.00 66.02 63.64 1mer s SER 37 CO -0.11 -0.39 -0.19 -0.22 0.98 0.00 0.00 173.24 173.32 1mer s LEU 38 N 2.11 2.62 0.48 2.42 2.96 -1.26 -5.00 118.68 123.00 1mer s LEU 38 Ca 0.38 -0.52 -0.12 0.00 -0.22 0.00 0.00 54.13 53.64 1mer s LEU 38 Cb -0.17 -1.50 -0.06 0.00 0.50 0.00 0.00 46.19 44.96 1mer s LEU 38 CO 0.12 0.21 0.88 -2.16 -1.32 0.00 0.00 176.35 174.08 1mer s PRO 39 N -1.82 3.80 0.00 0.98 0.04 -1.26 -4.98 135.00 131.76 1mer s PRO 39 Ca 0.16 0.66 0.00 0.00 0.04 0.00 0.00 61.00 61.86 1mer s PRO 39 Cb -0.10 -2.26 0.00 0.00 0.04 0.00 0.00 34.50 32.17 1mer s PRO 39 CO 0.08 -0.20 0.00 0.41 0.04 0.00 0.00 177.00 177.33 1mer n GLY 40 N -1.64 -0.19 3.96 0.56 0.00 -1.26 -5.01 105.19 101.61 1mer n GLY 40 Ca 0.04 -2.24 -0.22 0.00 0.00 0.00 0.00 46.02 43.60 1mer n GLY 40 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 1mer s ARG 41 N 0.00 3.45 0.06 1.61 1.70 -1.26 -5.11 118.95 119.40 1mer s ARG 41 Ca 0.00 -0.68 -0.15 0.00 -0.47 0.00 0.00 55.73 54.43 1mer s ARG 41 Cb 0.00 -2.87 0.02 0.00 -0.57 0.00 0.00 34.95 31.54 1mer s ARG 41 CO 0.00 0.40 0.33 1.67 -1.08 0.00 0.00 175.30 176.62 1mer s TRP 42 N -2.00 -0.13 0.05 5.89 1.48 -1.26 -4.68 118.94 118.29 1mer s TRP 42 Ca 0.35 -0.05 0.09 0.00 -1.06 0.00 0.00 56.10 55.43 1mer s TRP 42 Cb -0.09 0.13 -0.03 0.00 -1.16 0.00 0.00 33.47 32.32 1mer s TRP 42 CO 0.30 -0.56 -0.25 -1.59 -4.06 0.00 0.00 176.95 170.79 1mer s LYS 43 N -2.88 1.71 0.54 3.25 -2.85 -0.20 -4.86 119.74 114.45 1mer s LYS 43 Ca -0.03 -1.09 -0.21 0.00 -1.00 0.00 0.00 55.97 53.64 1mer s LYS 43 Cb 0.00 -1.89 -0.05 0.00 -2.06 0.00 0.00 37.83 33.84 1mer s LYS 43 CO -0.05 0.49 1.27 -1.25 0.10 0.00 0.00 175.35 175.90 1mer s PRO 44 N -1.26 3.21 0.20 1.78 0.04 -1.26 0.34 135.00 138.04 1mer s PRO 44 Ca 0.11 2.01 -0.09 0.00 0.04 0.00 0.00 61.00 63.07 1mer s PRO 44 Cb -0.10 -2.18 -0.01 0.00 0.04 0.00 0.00 34.50 32.25 1mer s PRO 44 CO 0.02 -1.07 0.32 0.21 0.04 0.00 0.00 177.00 176.53 1mer s LYS 45 N -3.00 1.29 0.02 4.56 2.20 0.67 -4.80 119.74 120.69 1mer s LYS 45 Ca 0.72 -1.27 0.03 0.00 -0.36 0.00 0.00 55.97 55.09 1mer s LYS 45 Cb -0.35 0.39 -0.01 0.00 -1.51 0.00 0.00 37.83 36.35 1mer s LYS 45 CO 0.40 -0.49 -0.10 -1.64 -0.36 0.00 0.00 175.35 173.16 1mer s MET 46 N -4.01 0.71 0.15 4.03 -1.94 -1.26 0.38 119.30 117.35 1mer s MET 46 Ca 0.22 -0.52 0.06 0.00 -1.71 0.00 0.00 55.69 53.74 1mer s MET 46 Cb 0.03 -0.66 -0.04 0.00 2.01 0.00 0.00 34.83 36.17 1mer s MET 46 CO 0.05 0.17 -0.14 0.96 -0.01 0.00 0.00 175.02 176.04 1mer s ILE 47 N -0.63 1.47 0.12 2.53 -4.36 -0.20 -4.95 121.20 115.18 1mer s ILE 47 Ca 0.00 -1.90 0.03 0.00 -0.26 0.00 0.00 60.65 58.52 1mer s ILE 47 Cb -0.06 -1.73 -0.04 0.00 1.25 0.00 0.00 42.46 41.88 1mer s ILE 47 CO 0.00 -0.49 0.18 -0.83 0.24 0.00 0.00 174.94 174.05 1mer s GLY 48 N -2.77 1.88 0.00 6.27 0.00 -1.26 -0.91 107.32 110.53 1mer s GLY 48 Ca 0.14 -1.04 0.00 0.00 0.00 0.00 0.00 44.72 43.82 1mer s GLY 48 CO 0.04 -1.03 0.00 0.61 0.00 0.00 0.00 173.10 172.72 1mer n GLY 49 N -0.09 3.82 3.74 0.20 0.00 0.12 -4.98 105.19 107.99 1mer n GLY 49 Ca -0.07 -1.47 -0.41 0.00 0.00 0.00 0.00 46.02 44.07 1mer n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1mer s ILE 50 N -2.05 3.84 0.00 -0.61 1.01 -1.26 -3.03 121.20 119.09 1mer s ILE 50 Ca 0.00 1.54 0.00 0.00 0.00 0.00 0.00 60.65 62.19 1mer s ILE 50 Cb 0.00 -3.99 0.00 0.00 0.01 0.00 0.00 42.46 38.48 1mer s ILE 50 CO 0.00 0.25 0.00 0.61 0.00 0.00 0.00 174.94 175.80 1mer n GLY 51 N 2.20 1.18 0.00 6.18 0.00 -1.26 -4.98 105.19 108.51 1mer n GLY 51 Ca 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1mer n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1mer n GLY 52 N 0.00 0.59 3.41 -0.02 0.00 -1.17 -5.10 105.19 102.89 1mer n GLY 52 Ca 0.00 -1.82 -0.29 0.00 0.00 0.00 0.00 46.02 43.91 1mer n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1mer s PHE 53 N -2.34 2.35 0.13 1.61 0.40 -1.26 -0.70 117.98 118.16 1mer s PHE 53 Ca 0.00 -0.36 0.10 0.00 -0.60 0.00 0.00 56.93 56.07 1mer s PHE 53 Cb 0.00 -1.27 -0.04 0.00 0.51 0.00 0.00 43.02 42.23 1mer s PHE 53 CO 0.00 0.35 -0.24 0.96 0.70 0.00 0.00 175.22 176.99 1mer s ILE 54 N -1.07 2.02 0.08 0.64 -4.36 -0.08 -4.95 121.20 113.48 1mer s ILE 54 Ca 0.15 -1.72 -0.21 0.00 -0.26 0.00 0.00 60.65 58.61 1mer s ILE 54 Cb -0.10 -1.83 -0.07 0.00 1.25 0.00 0.00 42.46 41.71 1mer s ILE 54 CO 0.07 -0.02 0.62 -0.54 0.24 0.00 0.00 174.94 175.30 1mer s LYS 55 N -2.12 4.29 0.06 0.37 1.02 -1.26 -1.04 119.74 121.06 1mer s LYS 55 Ca 0.12 0.82 -0.01 0.00 0.02 0.00 0.00 55.97 56.93 1mer s LYS 55 Cb -0.09 -3.26 -0.04 0.00 -0.52 0.00 0.00 37.83 33.92 1mer s LYS 55 CO 0.06 0.58 -0.04 0.54 -0.92 0.00 0.00 175.35 175.58 1mer s VAL 56 N -0.97 0.29 -0.04 3.17 0.11 0.16 -4.53 120.40 118.58 1mer s VAL 56 Ca 0.31 -1.78 0.06 0.00 -2.93 0.00 0.00 61.98 57.63 1mer s VAL 56 Cb -0.20 -1.48 -0.02 0.00 -1.53 0.00 0.00 36.38 33.15 1mer s VAL 56 CO 0.20 -0.95 -0.21 0.00 -3.33 0.00 0.00 175.10 170.81 1mer s ARG 57 N -3.78 2.36 -0.20 1.54 1.70 -0.77 -0.24 118.95 119.56 1mer s ARG 57 Ca 0.07 -0.83 -0.11 0.00 -0.47 0.00 0.00 55.73 54.39 1mer s ARG 57 Cb 0.07 -2.20 -0.05 0.00 -0.57 0.00 0.00 34.95 32.19 1mer s ARG 57 CO -0.09 0.55 0.16 -1.14 -1.08 0.00 0.00 175.30 173.70 1mer s GLN 58 N -0.56 4.17 -0.05 3.89 0.74 0.15 -1.15 119.66 126.85 1mer s GLN 58 Ca 0.08 -0.18 0.04 0.00 0.05 0.00 0.00 55.36 55.35 1mer s GLN 58 Cb -0.11 -3.45 -0.02 0.00 1.10 0.00 0.00 33.01 30.53 1mer s GLN 58 CO 0.00 0.23 -0.17 0.71 -0.55 0.00 0.00 175.29 175.51 1mer s TYR 59 N 0.54 2.62 0.35 1.67 1.51 -0.13 -1.04 117.35 122.87 1mer s TYR 59 Ca 0.09 -0.32 0.08 0.00 -1.01 0.00 0.00 57.07 55.91 1mer s TYR 59 Cb -0.12 -1.63 -0.05 0.00 -0.11 0.00 0.00 41.96 40.06 1mer s TYR 59 CO 0.00 0.06 0.10 -0.51 -1.11 0.00 0.00 175.55 174.09 1mer s ASP 60 N -0.53 4.48 -1.46 2.29 1.11 -1.26 -1.25 116.67 120.05 1mer s ASP 60 Ca 0.07 -0.88 -0.03 0.00 0.18 0.00 0.00 52.55 51.89 1mer s ASP 60 Cb -0.11 -0.64 0.01 0.00 1.07 0.00 0.00 42.92 43.25 1mer s ASP 60 CO 0.01 -0.30 0.24 0.00 1.18 0.00 0.00 175.17 176.31 1mer n GLN 61 N -1.09 -2.99 -3.08 8.23 1.13 -0.64 -4.91 117.38 114.03 1mer n GLN 61 Ca -0.03 0.80 -0.39 0.00 -1.94 0.00 0.00 57.00 55.43 1mer n GLN 61 Cb 0.62 -5.51 -0.05 0.00 0.11 0.00 0.00 30.24 25.41 1mer n GLN 61 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1mer s ILE 62 N -2.96 5.05 0.12 5.09 -1.09 0.63 -4.69 121.20 123.36 1mer s ILE 62 Ca 0.14 1.38 -0.30 0.00 -2.23 0.00 0.00 60.65 59.65 1mer s ILE 62 Cb -0.07 -4.01 -0.06 0.00 -1.58 0.00 0.00 42.46 36.74 1mer s ILE 62 CO 0.18 0.27 1.01 -0.22 -1.23 0.00 0.00 174.94 174.95 1mer s LEU 63 N 0.73 4.49 -0.01 2.97 2.96 -1.26 -0.81 118.68 127.74 1mer s LEU 63 Ca 0.36 1.88 0.02 0.00 -0.22 0.00 0.00 54.13 56.17 1mer s LEU 63 Cb -0.17 -3.59 -0.01 0.00 0.50 0.00 0.00 46.19 42.92 1mer s LEU 63 CO 0.17 -0.13 -0.08 -0.63 -1.32 0.00 0.00 176.35 174.37 1mer s ILE 64 N 0.02 0.61 -0.14 6.68 1.01 0.47 -4.43 121.20 125.42 1mer s ILE 64 Ca 0.48 -0.32 -0.05 0.00 0.00 0.00 0.00 60.65 60.76 1mer s ILE 64 Cb -0.25 -0.51 -0.04 0.00 0.01 0.00 0.00 42.46 41.67 1mer s ILE 64 CO 0.31 0.17 0.04 -1.61 0.00 0.00 0.00 174.94 173.86 1mer s GLU 65 N -0.15 3.52 -0.15 2.79 2.02 -0.03 -1.18 118.70 125.53 1mer s GLU 65 Ca 0.02 -0.35 -0.01 0.00 0.02 0.00 0.00 54.97 54.66 1mer s GLU 65 Cb -0.03 -3.04 0.04 0.00 0.10 0.00 0.00 34.13 31.20 1mer s GLU 65 CO -0.00 0.50 -0.02 0.42 0.02 0.00 0.00 175.26 176.18 1mer s ILE 66 N -0.30 0.83 0.00 -1.63 1.01 0.79 -0.40 121.20 121.49 1mer s ILE 66 Ca 0.08 -0.47 0.00 0.00 0.00 0.00 0.00 60.65 60.26 1mer s ILE 66 Cb -0.12 -1.08 0.00 0.00 0.01 0.00 0.00 42.46 41.27 1mer s ILE 66 CO 0.02 0.07 0.00 0.00 0.00 0.00 0.00 174.94 175.03 1mer n GLY 68 N 0.00 -0.87 3.75 0.00 0.00 -1.26 -4.89 105.19 101.92 1mer n GLY 68 Ca 0.00 -0.28 -0.40 0.00 0.00 0.00 0.00 46.02 45.35 1mer n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1mer s HIS 69 N -2.40 3.81 0.08 1.61 4.02 -0.17 -4.98 115.29 117.26 1mer s HIS 69 Ca 0.31 1.57 0.01 0.00 1.02 0.00 0.00 55.06 57.97 1mer s HIS 69 Cb 0.20 -2.83 -0.04 0.00 -1.02 0.00 0.00 32.58 28.90 1mer s HIS 69 CO 0.46 0.36 0.23 0.15 1.02 0.00 0.00 174.74 176.95 1mer s LYS 70 N -0.47 3.43 0.22 1.40 1.02 -1.26 -0.15 119.74 123.93 1mer s LYS 70 Ca 0.38 -0.48 -0.14 0.00 0.02 0.00 0.00 55.97 55.75 1mer s LYS 70 Cb -0.22 -3.02 0.01 0.00 -0.52 0.00 0.00 37.83 34.08 1mer s LYS 70 CO 0.25 0.59 0.48 0.00 -0.92 0.00 0.00 175.35 175.75 1mer s ALA 71 N -1.56 -0.52 -0.01 5.17 0.00 -0.32 -4.90 121.76 119.62 1mer s ALA 71 Ca 0.35 -0.60 0.02 0.00 0.00 0.00 0.00 51.96 51.72 1mer s ALA 71 Cb -0.13 0.94 0.00 0.00 0.00 0.00 0.00 23.12 23.93 1mer s ALA 71 CO 0.28 -0.82 -0.05 0.42 0.00 0.00 0.00 175.76 175.59 1mer s ILE 72 N -3.95 0.45 0.00 0.00 1.01 -1.26 -0.39 121.20 117.06 1mer s ILE 72 Ca 0.16 -0.20 0.00 0.00 0.00 0.00 0.00 60.65 60.61 1mer s ILE 72 Cb -0.01 -0.41 0.00 0.00 0.01 0.00 0.00 42.46 42.06 1mer s ILE 72 CO 0.03 0.15 0.00 0.61 0.00 0.00 0.00 174.94 175.73 1mer n GLY 73 N 3.21 1.79 3.78 6.18 0.00 0.01 -4.87 105.19 115.29 1mer n GLY 73 Ca -0.16 -0.44 -0.37 0.00 0.00 0.00 0.00 46.02 45.04 1mer n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1mer s THR 74 N -1.48 5.26 0.01 2.61 2.01 -1.26 -0.27 115.64 122.52 1mer s THR 74 Ca 0.00 0.58 0.05 0.00 0.31 0.00 0.00 61.69 62.63 1mer s THR 74 Cb 0.00 -3.62 -0.02 0.00 0.01 0.00 0.00 72.50 68.87 1mer s THR 74 CO 0.00 0.48 -0.16 0.68 -0.69 0.00 0.00 174.62 174.93 1mer s VAL 75 N -0.20 1.27 -0.17 3.82 -7.23 -0.38 -4.53 120.40 112.98 1mer s VAL 75 Ca 0.18 -0.86 -0.04 0.00 -1.81 0.00 0.00 61.98 59.45 1mer s VAL 75 Cb -0.14 -1.09 -0.03 0.00 0.56 0.00 0.00 36.38 35.68 1mer s VAL 75 CO 0.07 0.22 -0.02 -0.76 -0.31 0.00 0.00 175.10 174.30 1mer s LEU 76 N -0.74 3.31 -0.11 1.32 1.02 -0.38 -0.95 118.68 122.15 1mer s LEU 76 Ca 0.05 -0.12 -0.00 0.00 0.02 0.00 0.00 54.13 54.07 1mer s LEU 76 Cb -0.07 -1.81 -0.02 0.00 0.02 0.00 0.00 46.19 44.30 1mer s LEU 76 CO 0.00 0.15 -0.09 -0.69 0.02 0.00 0.00 176.35 175.74 1mer s VAL 77 N 0.50 3.42 0.04 -1.59 1.01 -0.30 -0.13 120.40 123.34 1mer s VAL 77 Ca -0.02 -0.55 -0.26 0.00 0.00 0.00 0.00 61.98 61.15 1mer s VAL 77 Cb -0.14 -2.43 0.09 0.00 0.00 0.00 0.00 36.38 33.89 1mer s VAL 77 CO 0.02 0.54 1.19 0.61 0.00 0.00 0.00 175.10 177.46 1mer n GLY 78 N 3.08 0.34 2.54 4.51 0.00 0.67 -1.85 105.19 114.48 1mer n GLY 78 Ca -0.18 -1.08 -0.41 0.00 0.00 0.00 0.00 46.02 44.36 1mer n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1mer n PRO 79 N -0.85 3.37 -3.32 1.61 -0.04 -1.26 -3.02 135.00 131.49 1mer n PRO 79 Ca 0.02 -2.52 -0.29 0.00 -0.04 0.00 0.00 63.50 60.67 1mer n PRO 79 Cb 0.57 -3.02 -0.03 0.00 -0.04 0.00 0.00 33.50 30.98 1mer n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1mer s THR 80 N 2.34 5.01 0.36 0.52 -1.32 -1.26 -4.98 115.64 116.31 1mer s THR 80 Ca 0.57 0.12 0.14 0.00 -1.21 0.00 0.00 61.69 61.31 1mer s THR 80 Cb 0.16 -3.72 0.11 0.00 -1.51 0.00 0.00 72.50 67.53 1mer s THR 80 CO -0.07 -0.30 1.84 -0.65 -2.21 0.00 0.00 174.62 173.22 1mer h PRO 81 N 1.75 0.00 -3.69 7.08 0.11 -1.99 -3.43 132.00 131.84 1mer h PRO 81 Ca -0.48 0.00 -0.14 0.00 0.11 0.00 0.00 66.00 65.49 1mer h PRO 81 Cb 1.19 0.00 -0.20 0.00 0.11 0.00 0.00 31.00 32.10 1mer h PRO 81 CO 0.66 0.35 -0.54 0.54 -0.21 0.00 0.00 178.00 178.80 1mer s VAL 82 N -4.17 0.10 -0.12 3.15 0.11 -1.26 -5.03 120.40 113.19 1mer s VAL 82 Ca -0.03 -0.85 -0.23 0.00 -2.93 0.00 0.00 61.98 57.94 1mer s VAL 82 Cb 0.14 -0.53 -0.03 0.00 -1.53 0.00 0.00 36.38 34.43 1mer s VAL 82 CO 0.71 -0.47 0.71 0.20 -3.33 0.00 0.00 175.10 172.92 1mer s ASN 83 N -1.61 6.91 -0.10 3.54 0.01 -1.26 -4.68 114.94 117.75 1mer s ASN 83 Ca -0.12 1.10 0.04 0.00 -0.71 0.00 0.00 52.86 53.17 1mer s ASN 83 Cb -0.06 -2.41 0.00 0.00 0.41 0.00 0.00 41.25 39.19 1mer s ASN 83 CO -0.01 -0.21 -0.22 -0.69 -1.51 0.00 0.00 177.10 174.46 1mer s VAL 84 N 1.32 1.94 -0.29 1.60 1.01 0.14 -0.77 120.40 125.35 1mer s VAL 84 Ca 0.36 -0.95 -0.13 0.00 0.00 0.00 0.00 61.98 61.26 1mer s VAL 84 Cb -0.17 -1.69 -0.04 0.00 0.00 0.00 0.00 36.38 34.49 1mer s VAL 84 CO 0.15 0.53 0.26 -0.63 0.00 0.00 0.00 175.10 175.42 1mer s ILE 85 N 0.38 5.26 0.48 2.22 -1.09 -0.26 -1.36 121.20 126.84 1mer s ILE 85 Ca -0.18 0.20 0.06 0.00 -2.23 0.00 0.00 60.65 58.50 1mer s ILE 85 Cb -0.18 -3.63 0.06 0.00 -1.58 0.00 0.00 42.46 37.13 1mer s ILE 85 CO 0.08 0.15 0.50 0.61 -1.23 0.00 0.00 174.94 175.06 1mer n GLY 86 N 4.96 2.40 0.27 6.18 0.00 -1.23 -0.72 105.19 117.04 1mer n GLY 86 Ca -0.12 -2.25 0.09 0.00 0.00 0.00 0.00 46.02 43.75 1mer n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1mer h ARG 87 N 0.00 0.00 -0.80 1.61 3.08 -0.53 -0.09 114.38 117.65 1mer h ARG 87 Ca -0.26 0.00 0.14 0.00 0.07 0.00 0.00 59.98 59.93 1mer h ARG 87 Cb 1.06 0.00 -0.06 0.00 0.08 0.00 0.00 29.97 31.06 1mer h ARG 87 CO 0.40 0.02 0.53 -2.95 -1.07 0.00 0.00 179.97 176.89 1mer h ASN 88 N 0.00 0.50 0.24 7.04 -1.07 -1.71 -2.04 115.58 118.53 1mer h ASN 88 Ca -0.00 0.03 -0.22 0.00 0.07 0.00 0.00 56.30 56.18 1mer h ASN 88 Cb 0.03 -0.07 -0.04 0.00 -2.07 0.00 0.00 38.32 36.17 1mer h ASN 88 CO 0.00 0.26 -1.97 0.18 0.07 0.00 0.00 177.43 175.97 1mer n LEU 89 N -4.51 0.31 0.21 6.14 4.32 -0.16 -4.17 117.00 119.13 1mer n LEU 89 Ca 0.15 0.14 0.05 0.00 -0.02 0.00 0.00 56.01 56.32 1mer n LEU 89 Cb 0.49 0.24 0.46 0.00 -1.62 0.00 0.00 43.42 42.99 1mer n LEU 89 CO 0.32 0.27 0.83 -0.07 -1.22 0.00 0.00 177.39 177.52 1mer h LEU 90 N 0.00 0.00 -1.44 2.23 3.38 -0.80 -0.46 115.31 118.22 1mer h LEU 90 Ca -0.29 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.62 1mer h LEU 90 Cb 1.75 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 42.49 1mer h LEU 90 CO 0.03 0.26 -0.20 0.71 0.09 0.00 0.00 178.44 179.33 1mer h THR 91 N 0.00 1.18 0.02 0.22 1.35 -1.55 -0.08 112.91 114.05 1mer h THR 91 Ca -0.00 -0.83 -0.21 0.00 -0.55 0.00 0.00 66.41 64.82 1mer h THR 91 Cb 0.47 1.35 -0.02 0.00 -1.73 0.00 0.00 68.15 68.22 1mer h THR 91 CO 0.03 0.25 -0.97 1.56 -0.25 0.00 0.00 175.52 176.14 1mer h GLN 92 N 0.11 0.06 -0.18 4.72 4.20 -1.28 -2.86 115.11 119.88 1mer h GLN 92 Ca 0.02 -0.09 0.00 0.00 0.06 0.00 0.00 58.65 58.64 1mer h GLN 92 Cb 0.42 0.03 0.00 0.00 0.30 0.00 0.00 27.48 28.23 1mer h GLN 92 CO 0.03 0.98 0.00 0.44 -0.67 0.00 0.00 178.83 179.61 1mer n ILE 93 N -3.46 0.23 -2.09 2.54 -5.35 -0.87 -4.90 119.36 105.46 1mer n ILE 93 Ca -0.02 -0.32 -0.03 0.00 -0.27 0.00 0.00 62.75 62.11 1mer n ILE 93 Cb 0.90 0.25 -0.00 0.00 -1.74 0.00 0.00 39.64 39.05 1mer n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1mer n GLY 94 N 1.05 0.28 3.77 3.28 0.00 -1.03 -5.00 105.19 107.55 1mer n GLY 94 Ca 0.14 -0.76 -0.38 0.00 0.00 0.00 0.00 46.02 45.03 1mer n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1mer s THR 96 N -1.46 0.85 -0.07 0.00 2.01 -1.26 -4.78 115.64 110.94 1mer s THR 96 Ca 0.48 -1.45 0.03 0.00 0.31 0.00 0.00 61.69 61.05 1mer s THR 96 Cb -0.22 -1.13 -0.02 0.00 0.01 0.00 0.00 72.50 71.13 1mer s THR 96 CO 0.28 -0.47 -0.14 -0.22 -0.69 0.00 0.00 174.62 173.38 1mer s LEU 97 N -2.13 2.76 -0.02 4.42 1.98 -1.26 -5.09 118.68 119.33 1mer s LEU 97 Ca 0.01 -0.22 0.00 0.00 -2.89 0.00 0.00 54.13 51.03 1mer s LEU 97 Cb -0.05 -1.58 0.02 0.00 0.66 0.00 0.00 46.19 45.24 1mer s LEU 97 CO 0.00 0.30 0.01 0.21 -1.89 0.00 0.00 176.35 174.99 1mer s ASN 98 N -0.48 0.26 0.00 3.68 2.47 -1.26 -5.30 114.94 114.31 1mer s ASN 98 Ca 0.06 -0.00 0.00 0.00 0.42 0.00 0.00 52.86 53.34 1mer s ASN 98 Cb -0.12 -0.14 0.00 0.00 -1.45 0.00 0.00 41.25 39.54 1mer s ASN 98 CO 0.02 -0.10 0.00 2.22 -3.72 0.00 0.00 177.10 175.52