#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 2.74 -0.08 0.54 0.74 -1.26 -5.09 119.66 117.26 1mer s GLN 2 Ca 0.00 -0.71 0.04 0.00 0.05 0.00 0.00 55.36 54.74 1mer s GLN 2 Cb 0.00 -2.43 0.00 0.00 1.10 0.00 0.00 33.01 31.68 1mer s GLN 2 CO 0.00 0.50 -0.20 0.08 -0.55 0.00 0.00 175.29 175.12 1mer s VAL 3 N -0.40 1.70 0.51 1.34 1.01 -1.26 -5.13 120.40 118.18 1mer s VAL 3 Ca 0.04 -0.82 0.05 0.00 0.00 0.00 0.00 61.98 61.26 1mer s VAL 3 Cb -0.12 -1.49 0.04 0.00 0.00 0.00 0.00 36.38 34.81 1mer s VAL 3 CO 0.02 0.48 0.71 0.42 0.00 0.00 0.00 175.10 176.73 1mer s THR 4 N 0.41 2.70 -0.27 3.92 -4.23 -1.26 -5.02 115.64 111.89 1mer s THR 4 Ca -0.16 -0.84 0.12 0.00 -1.18 0.00 0.00 61.69 59.63 1mer s THR 4 Cb -0.17 -2.86 0.57 0.00 1.34 0.00 0.00 72.50 71.39 1mer s THR 4 CO 0.06 0.00 1.54 0.18 -0.54 0.00 0.00 174.62 175.87 1mer n LEU 5 N -2.17 4.58 0.20 4.79 4.77 -1.26 -4.35 117.00 123.57 1mer n LEU 5 Ca 0.10 -3.39 0.06 0.00 -0.03 0.00 0.00 56.01 52.75 1mer n LEU 5 Cb 0.60 -0.64 0.39 0.00 -2.33 0.00 0.00 43.42 41.44 1mer n LEU 5 CO 0.42 0.95 0.73 -0.50 -1.33 0.00 0.00 177.39 177.65 1mer h TRP 6 N 1.57 0.00 -2.52 -1.77 4.06 -2.06 -3.44 115.95 111.79 1mer h TRP 6 Ca 0.18 0.00 -0.51 0.00 2.06 0.00 0.00 58.89 60.62 1mer h TRP 6 Cb 1.80 0.00 -0.14 0.00 -1.00 0.00 0.00 29.16 29.82 1mer h TRP 6 CO 0.92 0.33 -0.63 -0.65 -3.56 0.00 0.00 178.44 174.86 1mer s GLN 7 N -3.73 1.68 0.28 0.49 -1.52 -1.26 -5.11 119.66 110.48 1mer s GLN 7 Ca -0.00 -1.91 -0.30 0.00 -1.95 0.00 0.00 55.36 51.20 1mer s GLN 7 Cb 0.11 -1.14 -0.10 0.00 -0.22 0.00 0.00 33.01 31.67 1mer s GLN 7 CO 0.67 -0.07 1.40 1.03 -0.25 0.00 0.00 175.29 178.07 1mer s ARG 8 N -3.79 4.29 -1.04 2.91 0.52 -1.26 -4.90 118.95 115.68 1mer s ARG 8 Ca 0.34 2.28 -0.20 0.00 -0.52 0.00 0.00 55.73 57.63 1mer s ARG 8 Cb 0.07 -3.10 0.09 0.00 0.52 0.00 0.00 34.95 32.54 1mer s ARG 8 CO 0.15 -0.35 1.36 -1.25 0.02 0.00 0.00 175.30 175.23 1mer s PRO 9 N -0.86 3.69 0.12 3.54 0.04 -1.26 -4.97 135.00 135.30 1mer s PRO 9 Ca 0.56 -1.60 -0.06 0.00 0.04 0.00 0.00 61.00 59.93 1mer s PRO 9 Cb -0.41 -5.18 -0.06 0.00 0.04 0.00 0.00 34.50 28.89 1mer s PRO 9 CO 0.47 -2.01 0.38 -0.51 0.04 0.00 0.00 177.00 175.37 1mer s LEU 10 N 3.70 4.28 0.10 -3.56 1.02 -1.26 -0.81 118.68 122.15 1mer s LEU 10 Ca 0.42 0.65 0.03 0.00 0.02 0.00 0.00 54.13 55.24 1mer s LEU 10 Cb -0.02 -3.22 -0.04 0.00 0.02 0.00 0.00 46.19 42.94 1mer s LEU 10 CO -0.07 0.08 -0.08 0.68 0.02 0.00 0.00 176.35 176.98 1mer s VAL 11 N -1.59 0.82 0.10 -1.59 -7.23 0.62 -4.93 120.40 106.59 1mer s VAL 11 Ca 0.39 -1.79 -0.26 0.00 -1.81 0.00 0.00 61.98 58.51 1mer s VAL 11 Cb -0.13 -1.51 -0.06 0.00 0.56 0.00 0.00 36.38 35.24 1mer s VAL 11 CO 0.22 -0.72 0.81 -0.89 -0.31 0.00 0.00 175.10 174.21 1mer s THR 12 N -3.03 4.56 0.19 5.32 2.01 -1.26 -0.74 115.64 122.69 1mer s THR 12 Ca 0.09 1.74 0.11 0.00 0.31 0.00 0.00 61.69 63.94 1mer s THR 12 Cb 0.01 -4.17 -0.04 0.00 0.01 0.00 0.00 72.50 68.31 1mer s THR 12 CO -0.02 0.41 -0.22 0.27 -0.69 0.00 0.00 174.62 174.37 1mer s ILE 13 N -0.40 2.50 -0.18 1.82 -4.36 0.19 -0.67 121.20 120.11 1mer s ILE 13 Ca 0.39 -1.95 -0.00 0.00 -0.26 0.00 0.00 60.65 58.83 1mer s ILE 13 Cb -0.22 -2.20 0.01 0.00 1.25 0.00 0.00 42.46 41.30 1mer s ILE 13 CO 0.25 -0.10 -0.15 -0.75 0.24 0.00 0.00 174.94 174.44 1mer s LYS 14 N -2.66 3.15 -0.05 0.37 2.20 0.04 -0.76 119.74 122.04 1mer s LYS 14 Ca 0.21 -0.76 -0.02 0.00 -0.36 0.00 0.00 55.97 55.04 1mer s LYS 14 Cb -0.08 -2.69 0.04 0.00 -1.51 0.00 0.00 37.83 33.59 1mer s LYS 14 CO 0.10 -0.13 0.11 -1.50 -0.36 0.00 0.00 175.35 173.58 1mer s ILE 15 N 1.17 -0.05 -1.30 5.43 1.10 -0.33 -1.17 121.20 126.05 1mer s ILE 15 Ca 0.01 0.19 -0.05 0.00 -0.51 0.00 0.00 60.65 60.30 1mer s ILE 15 Cb -0.14 -0.20 0.03 0.00 0.15 0.00 0.00 42.46 42.30 1mer s ILE 15 CO -0.06 0.08 0.31 0.61 -2.11 0.00 0.00 174.94 173.77 1mer n GLY 16 N 4.21 -0.50 2.35 1.50 0.00 -1.26 -0.69 105.19 110.79 1mer n GLY 16 Ca -0.27 0.06 -0.00 0.00 0.00 0.00 0.00 46.02 45.81 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 -1.11 0.34 3.46 -0.02 0.00 -1.26 -4.99 105.19 101.61 1mer n GLY 17 Ca -0.10 -0.02 -0.26 0.00 0.00 0.00 0.00 46.02 45.64 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 -0.77 1.63 -0.12 1.61 -0.21 0.13 -5.12 119.66 116.82 1mer s GLN 18 Ca 0.00 -1.59 -0.01 0.00 0.02 0.00 0.00 55.36 53.78 1mer s GLN 18 Cb 0.00 -1.85 -0.02 0.00 1.00 0.00 0.00 33.01 32.14 1mer s GLN 18 CO 0.00 0.38 -0.10 -0.51 -2.12 0.00 0.00 175.29 172.93 1mer s LEU 19 N -3.01 2.89 0.21 2.90 1.43 -1.26 -1.19 118.68 120.65 1mer s LEU 19 Ca 0.25 -0.24 0.01 0.00 -1.03 0.00 0.00 54.13 53.12 1mer s LEU 19 Cb -0.07 -1.65 -0.05 0.00 0.03 0.00 0.00 46.19 44.45 1mer s LEU 19 CO 0.12 0.20 0.07 -0.54 0.23 0.00 0.00 176.35 176.43 1mer s LYS 20 N 0.14 1.25 0.07 1.70 1.02 0.06 -4.99 119.74 119.00 1mer s LYS 20 Ca -0.05 -1.65 0.04 0.00 0.02 0.00 0.00 55.97 54.33 1mer s LYS 20 Cb -0.15 -0.16 -0.04 0.00 -0.52 0.00 0.00 37.83 36.97 1mer s LYS 20 CO 0.04 -0.25 -0.02 -1.21 -0.92 0.00 0.00 175.35 172.99 1mer s GLU 21 N -4.01 2.54 0.18 1.68 2.02 -1.26 -0.63 118.70 119.21 1mer s GLU 21 Ca 0.33 -0.81 -0.08 0.00 0.02 0.00 0.00 54.97 54.43 1mer s GLU 21 Cb 0.07 -2.53 -0.02 0.00 0.10 0.00 0.00 34.13 31.75 1mer s GLU 21 CO 0.09 0.55 0.27 0.00 0.02 0.00 0.00 175.26 176.20 1mer s ALA 22 N -1.24 0.21 -0.20 5.21 0.00 0.08 -4.62 121.76 121.20 1mer s ALA 22 Ca 0.24 -1.05 -0.10 0.00 0.00 0.00 0.00 51.96 51.05 1mer s ALA 22 Cb -0.12 0.96 -0.05 0.00 0.00 0.00 0.00 23.12 23.92 1mer s ALA 22 CO 0.16 -0.65 0.12 -1.17 0.00 0.00 0.00 175.76 174.22 1mer s LEU 23 N -3.01 4.15 -0.23 0.00 2.96 -0.49 -0.28 118.68 121.79 1mer s LEU 23 Ca 0.22 0.20 -0.29 0.00 -0.22 0.00 0.00 54.13 54.04 1mer s LEU 23 Cb 0.04 -2.07 0.00 0.00 0.50 0.00 0.00 46.19 44.66 1mer s LEU 23 CO 0.03 0.17 1.13 -0.76 -1.32 0.00 0.00 176.35 175.61 1mer s LEU 24 N 0.39 4.09 -0.34 -0.68 1.43 0.01 -1.36 118.68 122.21 1mer s LEU 24 Ca 0.07 1.42 0.00 0.00 -1.03 0.00 0.00 54.13 54.60 1mer s LEU 24 Cb -0.11 -3.54 0.11 0.00 0.03 0.00 0.00 46.19 42.67 1mer s LEU 24 CO -0.01 -0.75 0.12 -0.62 0.23 0.00 0.00 176.35 175.31 1mer s ASP 25 N 1.60 4.07 0.40 2.29 -1.08 -0.53 -4.81 116.67 118.61 1mer s ASP 25 Ca 0.48 -1.89 0.29 0.00 -0.52 0.00 0.00 52.55 50.91 1mer s ASP 25 Cb -0.17 -1.00 1.27 0.00 -1.46 0.00 0.00 42.92 41.56 1mer s ASP 25 CO 0.11 -0.38 1.86 0.71 0.52 0.00 0.00 175.17 177.99 1mer h THR 26 N 6.28 0.00 0.00 1.71 1.35 -1.93 -2.73 112.91 117.58 1mer h THR 26 Ca -0.10 -0.27 0.00 0.00 -0.55 0.00 0.00 66.41 65.49 1mer h THR 26 Cb 1.00 1.09 0.00 0.00 -1.73 0.00 0.00 68.15 68.50 1mer h THR 26 CO 0.48 0.00 -0.31 0.61 -0.25 0.00 0.00 175.52 176.05 1mer n GLY 27 N -0.26 -1.35 3.77 5.82 0.00 -1.26 -4.82 105.19 107.10 1mer n GLY 27 Ca 0.01 -0.25 -0.36 0.00 0.00 0.00 0.00 46.02 45.42 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 -3.00 3.72 -0.07 4.61 0.00 -1.03 -4.96 121.76 121.03 1mer s ALA 28 Ca 0.12 -0.62 0.13 0.00 0.00 0.00 0.00 51.96 51.59 1mer s ALA 28 Cb 0.18 -2.17 -0.02 0.00 0.00 0.00 0.00 23.12 21.12 1mer s ALA 28 CO 0.63 0.28 1.40 -0.44 0.00 0.00 0.00 175.76 177.63 1mer h ASP 29 N 6.15 0.00 -2.10 0.00 3.32 -1.88 0.13 116.42 122.04 1mer h ASP 29 Ca -0.45 0.00 -0.59 0.00 0.02 0.00 0.00 57.03 56.01 1mer h ASP 29 Cb 1.18 0.00 -0.12 0.00 0.22 0.00 0.00 39.33 40.61 1mer h ASP 29 CO 0.71 0.66 -0.68 -1.81 -1.72 0.00 0.00 179.24 176.39 1mer s ASP 30 N -6.54 4.02 -0.17 6.45 1.01 -1.26 -2.67 116.67 117.51 1mer s ASP 30 Ca 0.03 -0.93 -0.18 0.00 0.71 0.00 0.00 52.55 52.18 1mer s ASP 30 Cb 0.08 -0.51 -0.04 0.00 1.01 0.00 0.00 42.92 43.46 1mer s ASP 30 CO 0.77 -0.07 0.47 -0.89 0.21 0.00 0.00 175.17 175.65 1mer s THR 31 N -2.47 5.16 -0.07 -1.27 2.01 -1.26 -2.99 115.64 114.75 1mer s THR 31 Ca 0.32 0.89 0.01 0.00 0.31 0.00 0.00 61.69 63.22 1mer s THR 31 Cb -0.03 -3.80 0.02 0.00 0.01 0.00 0.00 72.50 68.70 1mer s THR 31 CO 0.18 0.25 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.60 1mer s VAL 32 N 1.16 0.84 0.20 3.82 1.01 0.26 -1.11 120.40 126.57 1mer s VAL 32 Ca 0.23 -0.26 0.09 0.00 0.00 0.00 0.00 61.98 62.04 1mer s VAL 32 Cb -0.15 -0.83 -0.04 0.00 0.00 0.00 0.00 36.38 35.36 1mer s VAL 32 CO 0.09 0.30 -0.17 -0.76 0.00 0.00 0.00 175.10 174.56 1mer s LEU 33 N 1.06 2.51 1.12 3.92 1.43 -0.13 -0.14 118.68 128.45 1mer s LEU 33 Ca -0.08 -0.95 -0.16 0.00 -1.03 0.00 0.00 54.13 51.91 1mer s LEU 33 Cb -0.14 -0.82 0.25 0.00 0.03 0.00 0.00 46.19 45.50 1mer s LEU 33 CO -0.01 -0.07 1.09 -1.61 0.23 0.00 0.00 176.35 175.99 1mer s GLU 34 N -3.22 -0.60 0.22 1.70 2.02 -1.26 -0.62 118.70 116.94 1mer s GLU 34 Ca 0.21 0.22 -0.31 0.00 0.02 0.00 0.00 54.97 55.11 1mer s GLU 34 Cb -0.04 -1.64 -0.11 0.00 0.10 0.00 0.00 34.13 32.44 1mer s GLU 34 CO 0.08 -3.36 1.65 -1.21 0.02 0.00 0.00 175.26 172.44 1mer s GLU 35 N -5.15 4.15 0.29 1.61 0.41 -1.20 -4.25 118.70 114.56 1mer s GLU 35 Ca 0.68 2.53 -0.20 0.00 -0.41 0.00 0.00 54.97 57.57 1mer s GLU 35 Cb -0.15 -3.08 0.03 0.00 -1.78 0.00 0.00 34.13 29.15 1mer s GLU 35 CO 0.57 -0.68 0.76 0.00 -0.49 0.00 0.00 175.26 175.43 1mer s MET 36 N 0.78 1.82 -0.37 1.61 0.23 -1.26 -5.03 119.30 117.09 1mer s MET 36 Ca 0.71 -1.05 -0.22 0.00 -1.03 0.00 0.00 55.69 54.09 1mer s MET 36 Cb -0.48 0.59 0.01 0.00 -1.53 0.00 0.00 34.83 33.42 1mer s MET 36 CO 0.35 -0.84 0.74 -1.12 -2.03 0.00 0.00 175.02 172.12 1mer s SER 37 N -2.96 6.51 0.08 -1.18 0.01 -1.26 -5.03 113.70 109.86 1mer s SER 37 Ca 0.12 0.26 0.07 0.00 1.31 0.00 0.00 55.95 57.71 1mer s SER 37 Cb -0.05 -2.37 -0.04 0.00 0.21 0.00 0.00 66.02 63.76 1mer s SER 37 CO 0.07 -0.70 -0.12 -0.76 0.41 0.00 0.00 173.24 172.14 1mer s LEU 38 N 2.99 2.94 0.57 2.44 2.01 -1.26 -4.88 118.68 123.49 1mer s LEU 38 Ca 0.29 -0.39 -0.14 0.00 0.01 0.00 0.00 54.13 53.90 1mer s LEU 38 Cb -0.14 -1.74 -0.06 0.00 0.01 0.00 0.00 46.19 44.27 1mer s LEU 38 CO 0.17 0.20 1.01 -2.16 1.01 0.00 0.00 176.35 176.58 1mer s PRO 39 N -1.99 3.71 0.00 1.29 0.04 -1.26 -4.99 135.00 131.81 1mer s PRO 39 Ca 0.19 0.90 0.00 0.00 0.04 0.00 0.00 61.00 62.13 1mer s PRO 39 Cb -0.11 -2.10 0.00 0.00 0.04 0.00 0.00 34.50 32.33 1mer s PRO 39 CO 0.11 -0.47 0.00 0.41 0.04 0.00 0.00 177.00 177.09 1mer n GLY 40 N -2.00 -2.11 3.81 0.56 0.00 -1.26 -5.03 105.19 99.16 1mer n GLY 40 Ca 0.07 -2.17 -0.23 0.00 0.00 0.00 0.00 46.02 43.69 1mer n GLY 40 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1mer s ARG 41 N -0.64 2.39 0.10 1.61 6.06 -1.26 -5.10 118.95 122.11 1mer s ARG 41 Ca 0.00 -1.67 -0.22 0.00 -2.50 0.00 0.00 55.73 51.34 1mer s ARG 41 Cb 0.00 -2.19 0.06 0.00 0.06 0.00 0.00 34.95 32.88 1mer s ARG 41 CO 0.00 -0.14 0.55 1.67 -2.50 0.00 0.00 175.30 174.88 1mer s TRP 42 N -2.52 -0.46 0.12 5.12 1.48 -1.26 -4.70 118.94 116.72 1mer s TRP 42 Ca 0.44 0.36 0.07 0.00 -1.06 0.00 0.00 56.10 55.92 1mer s TRP 42 Cb -0.00 0.43 -0.04 0.00 -1.16 0.00 0.00 33.47 32.70 1mer s TRP 42 CO 0.25 -0.74 -0.09 0.15 -4.06 0.00 0.00 176.95 172.46 1mer s LYS 43 N -3.16 2.14 0.42 3.25 1.02 -0.69 -4.85 119.74 117.87 1mer s LYS 43 Ca -0.01 -1.07 -0.22 0.00 0.02 0.00 0.00 55.97 54.69 1mer s LYS 43 Cb -0.00 -2.29 -0.10 0.00 -0.52 0.00 0.00 37.83 34.92 1mer s LYS 43 CO -0.08 0.49 0.96 -1.25 -0.92 0.00 0.00 175.35 174.56 1mer s PRO 44 N -2.37 4.22 0.26 -1.68 0.04 -1.26 0.78 135.00 134.99 1mer s PRO 44 Ca 0.22 1.20 -0.12 0.00 0.04 0.00 0.00 61.00 62.34 1mer s PRO 44 Cb -0.11 -2.27 -0.00 0.00 0.04 0.00 0.00 34.50 32.16 1mer s PRO 44 CO 0.14 -0.04 0.49 0.21 0.04 0.00 0.00 177.00 177.84 1mer s LYS 45 N -3.00 1.60 0.08 4.56 2.36 -0.95 -4.87 119.74 119.51 1mer s LYS 45 Ca 0.61 -1.30 0.06 0.00 -2.55 0.00 0.00 55.97 52.79 1mer s LYS 45 Cb -0.12 0.47 -0.03 0.00 -1.05 0.00 0.00 37.83 37.10 1mer s LYS 45 CO 0.16 -0.67 -0.16 -1.64 1.55 0.00 0.00 175.35 174.60 1mer s MET 46 N -3.89 0.90 0.12 4.03 -1.94 -1.26 -0.74 119.30 116.51 1mer s MET 46 Ca 0.23 -0.99 0.05 0.00 -1.71 0.00 0.00 55.69 53.27 1mer s MET 46 Cb -0.01 -0.97 -0.04 0.00 2.01 0.00 0.00 34.83 35.83 1mer s MET 46 CO 0.10 0.22 -0.12 0.96 -0.01 0.00 0.00 175.02 176.17 1mer s ILE 47 N -1.22 1.18 -0.06 2.53 -4.36 0.55 -4.93 121.20 114.89 1mer s ILE 47 Ca 0.00 -1.76 -0.01 0.00 -0.26 0.00 0.00 60.65 58.62 1mer s ILE 47 Cb -0.10 -1.54 -0.03 0.00 1.25 0.00 0.00 42.46 42.04 1mer s ILE 47 CO 0.03 -0.52 0.01 -0.83 0.24 0.00 0.00 174.94 173.86 1mer s GLY 48 N -2.59 1.87 0.00 6.27 0.00 -1.26 -0.38 107.32 111.22 1mer s GLY 48 Ca 0.09 -0.84 0.00 0.00 0.00 0.00 0.00 44.72 43.97 1mer s GLY 48 CO 0.02 -0.64 0.00 0.61 0.00 0.00 0.00 173.10 173.09 1mer n GLY 49 N 1.92 5.42 3.83 0.20 0.00 0.17 -4.98 105.19 111.74 1mer n GLY 49 Ca -0.17 -1.29 -0.37 0.00 0.00 0.00 0.00 46.02 44.19 1mer n GLY 49 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 1mer s ILE 50 N 0.86 5.41 0.00 -0.61 2.07 -1.26 -3.66 121.20 124.01 1mer s ILE 50 Ca 0.00 0.31 0.00 0.00 -1.41 0.00 0.00 60.65 59.55 1mer s ILE 50 Cb 0.00 -3.47 0.00 0.00 0.13 0.00 0.00 42.46 39.12 1mer s ILE 50 CO 0.00 0.55 0.00 0.61 -1.91 0.00 0.00 174.94 174.19 1mer n GLY 51 N 2.45 3.24 0.00 1.50 0.00 -1.26 -4.91 105.19 106.21 1mer n GLY 51 Ca -0.18 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.84 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 -1.35 0.49 3.11 -0.02 0.00 -1.24 -5.10 105.19 101.07 1mer n GLY 52 Ca 0.00 -1.27 -0.18 0.00 0.00 0.00 0.00 46.02 44.57 1mer n GLY 52 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1mer s PHE 53 N -3.56 1.04 0.17 1.61 -0.12 -1.26 0.41 117.98 116.27 1mer s PHE 53 Ca 0.00 -0.37 0.08 0.00 -0.05 0.00 0.00 56.93 56.59 1mer s PHE 53 Cb 0.00 -0.61 -0.04 0.00 -0.63 0.00 0.00 43.02 41.73 1mer s PHE 53 CO 0.00 0.01 -0.17 0.96 -0.05 0.00 0.00 175.22 175.97 1mer s ILE 54 N -0.96 1.74 -0.05 -4.49 -4.36 0.49 -4.92 121.20 108.65 1mer s ILE 54 Ca -0.01 -1.95 -0.08 0.00 -0.26 0.00 0.00 60.65 58.35 1mer s ILE 54 Cb -0.08 -1.84 -0.05 0.00 1.25 0.00 0.00 42.46 41.74 1mer s ILE 54 CO 0.01 -0.38 0.23 -0.75 0.24 0.00 0.00 174.94 174.29 1mer s LYS 55 N -2.94 3.56 0.32 0.37 2.20 -1.26 -0.33 119.74 121.66 1mer s LYS 55 Ca 0.16 -0.03 0.04 0.00 -0.36 0.00 0.00 55.97 55.78 1mer s LYS 55 Cb -0.05 -3.16 -0.04 0.00 -1.51 0.00 0.00 37.83 33.08 1mer s LYS 55 CO 0.06 0.72 0.17 0.14 -0.36 0.00 0.00 175.35 176.08 1mer s VAL 56 N -1.14 0.31 -0.12 4.02 -7.23 0.08 -4.42 120.40 111.90 1mer s VAL 56 Ca 0.21 -2.00 -0.00 0.00 -1.81 0.00 0.00 61.98 58.37 1mer s VAL 56 Cb -0.13 -2.49 -0.02 0.00 0.56 0.00 0.00 36.38 34.30 1mer s VAL 56 CO 0.10 0.00 -0.11 -0.13 -0.31 0.00 0.00 175.10 174.66 1mer s ARG 57 N -3.76 3.29 -0.24 4.82 0.52 -0.07 -2.24 118.95 121.26 1mer s ARG 57 Ca 0.35 -0.64 -0.16 0.00 -0.52 0.00 0.00 55.73 54.76 1mer s ARG 57 Cb 0.04 -2.66 -0.03 0.00 0.52 0.00 0.00 34.95 32.82 1mer s ARG 57 CO 0.18 0.31 0.44 -1.14 0.02 0.00 0.00 175.30 175.12 1mer s GLN 58 N 0.12 4.10 -0.01 3.54 0.74 0.23 -0.64 119.66 127.74 1mer s GLN 58 Ca -0.05 0.22 0.02 0.00 0.05 0.00 0.00 55.36 55.60 1mer s GLN 58 Cb -0.14 -3.61 -0.04 0.00 1.10 0.00 0.00 33.01 30.32 1mer s GLN 58 CO 0.04 -0.22 -0.02 0.71 -0.55 0.00 0.00 175.29 175.25 1mer s TYR 59 N 1.89 3.03 0.29 1.67 1.51 -0.48 -1.70 117.35 123.56 1mer s TYR 59 Ca 0.19 0.06 0.09 0.00 -1.01 0.00 0.00 57.07 56.40 1mer s TYR 59 Cb -0.15 -1.66 -0.04 0.00 -0.11 0.00 0.00 41.96 39.99 1mer s TYR 59 CO 0.09 0.44 0.02 -0.51 -1.11 0.00 0.00 175.55 174.48 1mer s ASP 60 N -1.48 4.51 -1.44 2.29 1.11 -1.26 -1.99 116.67 118.41 1mer s ASP 60 Ca 0.19 -0.72 -0.09 0.00 0.18 0.00 0.00 52.55 52.10 1mer s ASP 60 Cb -0.11 -0.78 0.03 0.00 1.07 0.00 0.00 42.92 43.13 1mer s ASP 60 CO 0.09 -0.08 1.00 0.00 1.18 0.00 0.00 175.17 177.36 1mer n GLN 61 N -0.95 -6.66 -3.74 8.23 6.02 -1.16 -4.88 117.38 114.25 1mer n GLN 61 Ca -0.05 0.78 -0.36 0.00 -0.01 0.00 0.00 57.00 57.35 1mer n GLN 61 Cb 0.60 -5.75 -0.07 0.00 1.02 0.00 0.00 30.24 26.04 1mer n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 1mer s ILE 62 N -3.27 5.40 -0.02 5.09 -1.09 -0.42 -4.80 121.20 122.10 1mer s ILE 62 Ca 0.55 0.30 -0.30 0.00 -2.23 0.00 0.00 60.65 58.97 1mer s ILE 62 Cb -0.25 -3.49 -0.03 0.00 -1.58 0.00 0.00 42.46 37.11 1mer s ILE 62 CO 0.68 0.50 0.98 -0.22 -1.23 0.00 0.00 174.94 175.65 1mer s LEU 63 N -0.21 4.34 0.01 2.97 2.96 -1.26 -1.03 118.68 126.47 1mer s LEU 63 Ca 0.13 1.63 0.02 0.00 -0.22 0.00 0.00 54.13 55.69 1mer s LEU 63 Cb -0.12 -3.56 -0.01 0.00 0.50 0.00 0.00 46.19 43.00 1mer s LEU 63 CO 0.02 -0.30 -0.07 -0.51 -1.32 0.00 0.00 176.35 174.17 1mer s ILE 64 N 1.21 0.54 -0.25 6.68 2.07 0.23 -4.41 121.20 127.27 1mer s ILE 64 Ca 0.51 -0.57 -0.03 0.00 -1.41 0.00 0.00 60.65 59.15 1mer s ILE 64 Cb -0.20 -0.51 0.01 0.00 0.13 0.00 0.00 42.46 41.89 1mer s ILE 64 CO 0.26 -0.04 -0.03 -1.61 -1.91 0.00 0.00 174.94 171.61 1mer s GLU 65 N -0.66 3.03 -0.31 3.50 2.02 -0.32 -0.23 118.70 125.73 1mer s GLU 65 Ca -0.02 -0.86 -0.05 0.00 0.02 0.00 0.00 54.97 54.07 1mer s GLU 65 Cb -0.05 -3.06 0.04 0.00 0.10 0.00 0.00 34.13 31.16 1mer s GLU 65 CO 0.00 -0.35 0.05 0.42 0.02 0.00 0.00 175.26 175.40 1mer s ILE 66 N 1.40 3.48 -1.14 -1.63 1.01 0.16 -0.78 121.20 123.70 1mer s ILE 66 Ca 0.02 -1.13 0.00 0.00 0.00 0.00 0.00 60.65 59.54 1mer s ILE 66 Cb -0.16 -2.93 0.00 0.00 0.01 0.00 0.00 42.46 39.38 1mer s ILE 66 CO -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 174.94 174.83 1mer n GLY 68 N -0.62 0.33 3.87 0.00 0.00 -1.26 -5.05 105.19 102.46 1mer n GLY 68 Ca -0.14 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.51 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 -2.10 3.61 0.16 1.61 4.02 -0.14 -5.06 115.29 117.39 1mer s HIS 69 Ca 0.00 0.59 -0.08 0.00 1.02 0.00 0.00 55.06 56.59 1mer s HIS 69 Cb 0.00 -2.00 -0.06 0.00 -1.02 0.00 0.00 32.58 29.50 1mer s HIS 69 CO 0.00 0.71 0.45 0.15 1.02 0.00 0.00 174.74 177.07 1mer s LYS 70 N -0.98 3.74 0.05 1.40 1.02 -1.26 0.36 119.74 124.06 1mer s LYS 70 Ca 0.16 0.13 -0.09 0.00 0.02 0.00 0.00 55.97 56.19 1mer s LYS 70 Cb -0.13 -2.82 0.00 0.00 -0.52 0.00 0.00 37.83 34.37 1mer s LYS 70 CO 0.05 0.44 0.19 0.00 -0.92 0.00 0.00 175.35 175.11 1mer s ALA 71 N -1.64 -0.33 -0.07 5.17 0.00 0.68 -4.92 121.76 120.65 1mer s ALA 71 Ca 0.41 -0.35 0.04 0.00 0.00 0.00 0.00 51.96 52.06 1mer s ALA 71 Cb -0.12 0.32 0.00 0.00 0.00 0.00 0.00 23.12 23.32 1mer s ALA 71 CO 0.22 -0.39 -0.20 0.42 0.00 0.00 0.00 175.76 175.81 1mer s ILE 72 N -2.84 1.68 0.13 0.00 -1.09 -1.26 -0.60 121.20 117.22 1mer s ILE 72 Ca -0.03 -0.82 -0.15 0.00 -2.23 0.00 0.00 60.65 57.43 1mer s ILE 72 Cb 0.00 -1.46 0.05 0.00 -1.58 0.00 0.00 42.46 39.48 1mer s ILE 72 CO -0.05 0.47 0.70 0.61 -1.23 0.00 0.00 174.94 175.44 1mer n GLY 73 N 3.43 0.84 3.72 6.18 0.00 -0.19 -4.86 105.19 114.31 1mer n GLY 73 Ca -0.20 -1.08 -0.42 0.00 0.00 0.00 0.00 46.02 44.32 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 -2.23 4.07 -0.01 2.61 2.01 -1.26 -1.30 115.64 119.54 1mer s THR 74 Ca 0.16 1.55 0.08 0.00 0.31 0.00 0.00 61.69 63.79 1mer s THR 74 Cb -0.02 -3.99 -0.02 0.00 0.01 0.00 0.00 72.50 68.48 1mer s THR 74 CO 0.04 0.15 -0.26 -0.69 -0.69 0.00 0.00 174.62 173.17 1mer s VAL 75 N 0.75 2.09 -0.10 3.82 1.01 -0.84 -4.54 120.40 122.58 1mer s VAL 75 Ca 0.56 -1.17 -0.03 0.00 0.00 0.00 0.00 61.98 61.34 1mer s VAL 75 Cb -0.29 -1.74 -0.03 0.00 0.00 0.00 0.00 36.38 34.32 1mer s VAL 75 CO 0.30 0.53 0.01 -0.76 0.00 0.00 0.00 175.10 175.18 1mer s LEU 76 N -0.76 3.59 -0.06 3.92 1.43 -0.27 -1.39 118.68 125.15 1mer s LEU 76 Ca 0.10 0.12 0.04 0.00 -1.03 0.00 0.00 54.13 53.36 1mer s LEU 76 Cb -0.10 -1.83 -0.02 0.00 0.03 0.00 0.00 46.19 44.26 1mer s LEU 76 CO -0.00 0.34 -0.16 -0.69 0.23 0.00 0.00 176.35 176.07 1mer s VAL 77 N -0.65 2.91 -1.56 -1.59 1.01 0.18 -0.95 120.40 119.75 1mer s VAL 77 Ca 0.11 -0.77 0.00 0.00 0.00 0.00 0.00 61.98 61.32 1mer s VAL 77 Cb -0.12 -2.14 0.00 0.00 0.00 0.00 0.00 36.38 34.13 1mer s VAL 77 CO 0.02 0.58 0.00 0.61 0.00 0.00 0.00 175.10 176.31 1mer n GLY 78 N 2.53 -1.14 2.52 4.51 0.00 0.21 -0.89 105.19 112.93 1mer n GLY 78 Ca -0.17 -0.90 -0.35 0.00 0.00 0.00 0.00 46.02 44.60 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 0.00 2.94 -3.56 1.61 -0.04 -1.26 -3.21 135.00 131.48 1mer n PRO 79 Ca 0.00 -2.01 -0.29 0.00 -0.04 0.00 0.00 63.50 61.16 1mer n PRO 79 Cb 0.00 -2.78 -0.04 0.00 -0.04 0.00 0.00 33.50 30.65 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 2.89 5.12 -1.48 0.52 -1.32 -1.26 -4.97 115.64 115.15 1mer s THR 80 Ca 0.57 -0.07 0.29 0.00 -1.21 0.00 0.00 61.69 61.26 1mer s THR 80 Cb 0.15 -3.70 0.39 0.00 -1.51 0.00 0.00 72.50 67.83 1mer s THR 80 CO -0.04 -0.16 1.84 -0.81 -2.21 0.00 0.00 174.62 173.24 1mer n PRO 81 N -0.52 0.50 -3.85 7.08 -0.04 -1.26 -4.65 135.00 132.26 1mer n PRO 81 Ca -0.03 -0.16 -0.11 0.00 -0.04 0.00 0.00 63.50 63.16 1mer n PRO 81 Cb 0.53 -1.50 -0.09 0.00 -0.04 0.00 0.00 33.50 32.40 1mer n PRO 81 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 1mer s VAL 82 N -2.60 0.09 0.03 0.52 0.11 -1.26 -5.07 120.40 112.21 1mer s VAL 82 Ca 0.25 -0.74 -0.22 0.00 -2.93 0.00 0.00 61.98 58.34 1mer s VAL 82 Cb 0.20 -0.62 -0.06 0.00 -1.53 0.00 0.00 36.38 34.37 1mer s VAL 82 CO 0.50 -0.41 0.66 0.20 -3.33 0.00 0.00 175.10 172.73 1mer s ASN 83 N -1.61 7.09 -0.09 3.54 0.01 -1.26 -4.63 114.94 117.98 1mer s ASN 83 Ca -0.11 1.30 0.00 0.00 -0.71 0.00 0.00 52.86 53.33 1mer s ASN 83 Cb -0.05 -2.41 0.02 0.00 0.41 0.00 0.00 41.25 39.22 1mer s ASN 83 CO 0.00 0.10 -0.08 -0.69 -1.51 0.00 0.00 177.10 174.92 1mer s VAL 84 N -0.30 0.97 -0.36 1.60 1.01 0.80 -1.39 120.40 122.72 1mer s VAL 84 Ca 0.34 -0.30 -0.11 0.00 0.00 0.00 0.00 61.98 61.91 1mer s VAL 84 Cb -0.19 -0.97 0.02 0.00 0.00 0.00 0.00 36.38 35.24 1mer s VAL 84 CO 0.20 0.34 0.20 -0.63 0.00 0.00 0.00 175.10 175.21 1mer s ILE 85 N 1.37 4.58 0.02 2.22 1.01 -0.47 -0.57 121.20 129.36 1mer s ILE 85 Ca -0.02 -0.79 0.00 0.00 0.00 0.00 0.00 60.65 59.85 1mer s ILE 85 Cb -0.14 -3.52 0.00 0.00 0.01 0.00 0.00 42.46 38.82 1mer s ILE 85 CO -0.04 -0.18 0.03 0.61 0.00 0.00 0.00 174.94 175.36 1mer n GLY 86 N 4.99 1.88 0.30 6.18 0.00 -1.16 -1.45 105.19 115.94 1mer n GLY 86 Ca -0.12 -2.13 0.14 0.00 0.00 0.00 0.00 46.02 43.91 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 0.00 1.61 3.08 -0.75 -1.65 114.38 116.67 1mer h ARG 87 Ca -0.01 0.00 -0.03 0.00 0.07 0.00 0.00 59.98 60.01 1mer h ARG 87 Cb 0.05 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.10 1mer h ARG 87 CO 0.02 0.00 -0.14 -2.95 -1.07 0.00 0.00 179.97 175.83 1mer h ASN 88 N 0.00 0.00 0.00 7.04 -1.07 -1.77 -2.33 115.58 117.45 1mer h ASN 88 Ca 0.03 0.00 -0.27 0.00 0.07 0.00 0.00 56.30 56.13 1mer h ASN 88 Cb 0.15 0.00 -0.05 0.00 -2.07 0.00 0.00 38.32 36.35 1mer h ASN 88 CO -0.00 0.14 -2.27 0.18 0.07 0.00 0.00 177.43 175.55 1mer n LEU 89 N -4.09 0.00 -0.10 6.14 4.77 -0.69 -4.28 117.00 118.74 1mer n LEU 89 Ca -0.02 0.00 0.07 0.00 -0.03 0.00 0.00 56.01 56.03 1mer n LEU 89 Cb 0.22 0.37 0.41 0.00 -2.33 0.00 0.00 43.42 42.09 1mer n LEU 89 CO 0.34 0.37 1.19 -0.07 -1.33 0.00 0.00 177.39 177.89 1mer h LEU 90 N 0.00 0.53 -1.11 2.23 4.07 -1.26 0.92 115.31 120.69 1mer h LEU 90 Ca -0.40 -0.00 -0.07 0.00 0.08 0.00 0.00 57.88 57.49 1mer h LEU 90 Cb 1.91 -0.11 -0.02 0.00 1.08 0.00 0.00 40.66 43.52 1mer h LEU 90 CO 0.02 0.35 -0.09 0.74 -1.08 0.00 0.00 178.44 178.38 1mer h THR 91 N 0.61 1.22 0.00 0.22 2.02 -1.63 -1.65 112.91 113.70 1mer h THR 91 Ca 0.26 -0.96 -0.06 0.00 0.77 0.00 0.00 66.41 66.42 1mer h THR 91 Cb 0.24 1.08 -0.01 0.00 -1.74 0.00 0.00 68.15 67.73 1mer h THR 91 CO -0.08 0.32 -0.28 1.56 0.37 0.00 0.00 175.52 177.41 1mer h GLN 92 N 0.48 0.00 -0.68 6.66 4.20 -1.01 -2.77 115.11 122.00 1mer h GLN 92 Ca 0.09 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.80 1mer h GLN 92 Cb 0.45 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.23 1mer h GLN 92 CO 0.02 0.28 0.00 0.44 -0.67 0.00 0.00 178.83 178.91 1mer n ILE 93 N -3.24 1.15 -1.69 2.54 -5.35 -1.00 -4.95 119.36 106.82 1mer n ILE 93 Ca 0.02 -0.97 -0.08 0.00 -0.27 0.00 0.00 62.75 61.45 1mer n ILE 93 Cb 0.58 0.35 -0.02 0.00 -1.74 0.00 0.00 39.64 38.81 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 1.45 0.52 3.73 3.28 0.00 -1.05 -4.97 105.19 108.15 1mer n GLY 94 Ca 0.23 -0.61 -0.42 0.00 0.00 0.00 0.00 46.02 45.22 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 0.62 2.43 -0.04 0.00 -4.23 -1.26 -4.78 115.64 108.37 1mer s THR 96 Ca 0.60 -2.13 0.00 0.00 -1.18 0.00 0.00 61.69 58.98 1mer s THR 96 Cb -0.36 -2.20 -0.03 0.00 1.34 0.00 0.00 72.50 71.25 1mer s THR 96 CO 0.34 -0.20 -0.01 -0.22 -0.54 0.00 0.00 174.62 173.99 1mer s LEU 97 N -2.93 3.49 -0.00 4.79 2.96 -1.26 -5.09 118.68 120.63 1mer s LEU 97 Ca 0.24 0.05 -0.20 0.00 -0.22 0.00 0.00 54.13 53.99 1mer s LEU 97 Cb -0.07 -1.90 0.04 0.00 0.50 0.00 0.00 46.19 44.76 1mer s LEU 97 CO 0.12 0.33 0.45 0.54 -1.32 0.00 0.00 176.35 176.46 1mer s ASN 98 N -1.21 -0.35 0.00 3.68 2.20 -1.26 -5.29 114.94 112.70 1mer s ASN 98 Ca 0.16 0.23 0.00 0.00 -0.94 0.00 0.00 52.86 52.32 1mer s ASN 98 Cb -0.11 0.41 0.00 0.00 -2.00 0.00 0.00 41.25 39.55 1mer s ASN 98 CO 0.06 -0.56 0.00 2.22 -2.94 0.00 0.00 177.10 175.88