#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1siv s GLN 2 N 0.00 2.29 -0.27 0.54 0.74 -1.26 -5.09 119.66 116.61 1siv s GLN 2 Ca 0.00 -0.89 0.03 0.00 0.05 0.00 0.00 55.36 54.55 1siv s GLN 2 Cb 0.00 -2.05 0.07 0.00 1.10 0.00 0.00 33.01 32.13 1siv s GLN 2 CO 0.00 0.44 -0.07 -0.06 -0.55 0.00 0.00 175.29 175.05 1siv s PHE 3 N -0.33 3.17 1.01 1.67 0.40 -1.26 -5.11 117.98 117.53 1siv s PHE 3 Ca 0.02 -2.33 -0.17 0.00 -0.60 0.00 0.00 56.93 53.86 1siv s PHE 3 Cb -0.12 -2.02 0.22 0.00 0.51 0.00 0.00 43.02 41.62 1siv s PHE 3 CO 0.02 -0.87 1.30 -1.54 0.70 0.00 0.00 175.22 174.83 1siv s SER 4 N 1.13 2.68 -0.31 1.36 1.04 -1.26 -4.99 113.70 113.35 1siv s SER 4 Ca -0.05 0.28 0.07 0.00 0.48 0.00 0.00 55.95 56.72 1siv s SER 4 Cb -0.20 -0.31 0.46 0.00 0.10 0.00 0.00 66.02 66.07 1siv s SER 4 CO -0.06 -3.01 1.18 0.18 0.98 0.00 0.00 173.24 172.51 1siv n LEU 5 N -3.95 4.86 0.25 2.42 4.77 -1.26 -4.56 117.00 119.53 1siv n LEU 5 Ca 0.16 -4.79 0.14 0.00 -0.03 0.00 0.00 56.01 51.48 1siv n LEU 5 Cb 0.59 -0.35 0.54 0.00 -2.33 0.00 0.00 43.42 41.88 1siv n LEU 5 CO 0.45 2.12 0.89 4.11 -1.33 0.00 0.00 177.39 183.63 1siv h TRP 6 N 2.24 0.00 -3.76 -1.77 5.08 -2.05 -3.44 115.95 112.26 1siv h TRP 6 Ca 0.36 0.00 -0.28 0.00 1.08 0.00 0.00 58.89 60.04 1siv h TRP 6 Cb 1.46 0.00 -0.15 0.00 -3.00 0.00 0.00 29.16 27.47 1siv h TRP 6 CO 0.84 0.10 -0.67 -0.98 -1.28 0.00 0.00 178.44 176.45 1siv s ARG 7 N -3.62 1.08 0.25 0.12 1.70 -1.26 -5.12 118.95 112.10 1siv s ARG 7 Ca 0.01 -1.51 -0.31 0.00 -0.47 0.00 0.00 55.73 53.45 1siv s ARG 7 Cb 0.09 -0.27 -0.12 0.00 -0.57 0.00 0.00 34.95 34.08 1siv s ARG 7 CO 0.59 -0.11 1.65 0.54 -1.08 0.00 0.00 175.30 176.89 1siv n ARG 8 N -0.22 2.70 -2.61 3.89 1.74 -1.26 -4.88 116.66 116.01 1siv n ARG 8 Ca -0.07 0.97 -0.43 0.00 -0.77 0.00 0.00 57.85 57.54 1siv n ARG 8 Cb 0.63 -2.78 -0.00 0.00 -1.02 0.00 0.00 32.46 29.29 1siv n ARG 8 CO 0.00 0.00 0.00 -1.25 -1.52 0.00 0.00 177.63 174.86 1siv s PRO 9 N 0.34 4.00 -0.13 5.56 0.04 -1.26 -4.90 135.00 138.65 1siv s PRO 9 Ca 0.70 -2.05 -0.07 0.00 0.04 0.00 0.00 61.00 59.62 1siv s PRO 9 Cb -0.51 -5.50 -0.04 0.00 0.04 0.00 0.00 34.50 28.49 1siv s PRO 9 CO 0.41 -2.21 0.14 0.08 0.04 0.00 0.00 177.00 175.45 1siv s VAL 10 N 3.99 5.49 0.13 -0.36 1.01 -1.26 -1.10 120.40 128.30 1siv s VAL 10 Ca 0.53 0.20 -0.03 0.00 0.00 0.00 0.00 61.98 62.68 1siv s VAL 10 Cb 0.03 -3.40 -0.03 0.00 0.00 0.00 0.00 36.38 32.98 1siv s VAL 10 CO 0.07 0.61 0.11 0.54 0.00 0.00 0.00 175.10 176.43 1siv s VAL 11 N -0.92 0.11 -0.15 2.92 0.11 0.39 -4.94 120.40 117.91 1siv s VAL 11 Ca 0.14 -1.74 -0.12 0.00 -2.93 0.00 0.00 61.98 57.33 1siv s VAL 11 Cb -0.12 -1.92 -0.05 0.00 -1.53 0.00 0.00 36.38 32.76 1siv s VAL 11 CO 0.04 -0.48 0.24 0.42 -3.33 0.00 0.00 175.10 171.99 1siv s THR 12 N -4.01 5.34 0.12 5.04 -4.23 -1.26 0.32 115.64 116.95 1siv s THR 12 Ca 0.20 0.43 0.04 0.00 -1.18 0.00 0.00 61.69 61.18 1siv s THR 12 Cb 0.06 -3.56 -0.04 0.00 1.34 0.00 0.00 72.50 70.30 1siv s THR 12 CO -0.00 0.45 -0.10 0.00 -0.54 0.00 0.00 174.62 174.43 1siv s ALA 13 N 0.08 1.27 -0.18 3.99 0.00 -0.31 -4.36 121.76 122.25 1siv s ALA 13 Ca 0.15 -1.32 0.01 0.00 0.00 0.00 0.00 51.96 50.79 1siv s ALA 13 Cb -0.13 0.04 0.03 0.00 0.00 0.00 0.00 23.12 23.06 1siv s ALA 13 CO 0.03 -0.06 -0.16 -1.01 0.00 0.00 0.00 175.76 174.56 1siv s HIS 14 N -2.83 2.56 -0.39 0.00 3.76 -0.28 -1.42 115.29 116.69 1siv s HIS 14 Ca 0.10 -1.54 -0.06 0.00 -0.15 0.00 0.00 55.06 53.41 1siv s HIS 14 Cb -0.00 -1.78 0.08 0.00 1.11 0.00 0.00 32.58 31.99 1siv s HIS 14 CO 0.00 -0.76 0.19 0.42 -0.85 0.00 0.00 174.74 173.75 1siv s ILE 15 N 1.36 3.73 -1.36 0.60 1.01 0.40 -0.64 121.20 126.30 1siv s ILE 15 Ca 0.03 -1.57 -0.03 0.00 0.00 0.00 0.00 60.65 59.08 1siv s ILE 15 Cb -0.14 -3.33 0.02 0.00 0.01 0.00 0.00 42.46 39.02 1siv s ILE 15 CO -0.11 -0.48 0.77 -0.62 0.00 0.00 0.00 174.94 174.50 1siv n GLU 16 N 4.77 -5.12 0.00 2.79 -0.58 -0.55 -1.58 120.64 120.37 1siv n GLU 16 Ca -0.08 0.62 0.00 0.00 -0.42 0.00 0.00 57.16 57.28 1siv n GLU 16 Cb 0.43 -5.26 0.00 0.00 -0.57 0.00 0.00 31.44 26.03 1siv n GLU 16 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1siv n GLY 17 N -1.61 2.68 3.67 0.62 0.00 -1.26 -5.00 105.19 104.29 1siv n GLY 17 Ca -0.22 -0.03 -0.43 0.00 0.00 0.00 0.00 46.02 45.34 1siv n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1siv s GLN 18 N 0.00 4.26 0.29 1.61 -0.21 -0.61 -4.89 119.66 120.11 1siv s GLN 18 Ca 0.00 1.81 -0.22 0.00 0.02 0.00 0.00 55.36 56.96 1siv s GLN 18 Cb 0.00 -3.71 -0.09 0.00 1.00 0.00 0.00 33.01 30.21 1siv s GLN 18 CO 0.00 -0.64 0.84 -1.25 -2.12 0.00 0.00 175.29 172.12 1siv s PRO 19 N 3.07 4.38 -0.22 2.91 0.04 -1.26 -0.45 135.00 143.46 1siv s PRO 19 Ca 0.60 1.08 -0.22 0.00 0.04 0.00 0.00 61.00 62.49 1siv s PRO 19 Cb -0.26 -2.76 0.06 0.00 0.04 0.00 0.00 34.50 31.58 1siv s PRO 19 CO 0.21 0.29 0.63 0.54 0.04 0.00 0.00 177.00 178.71 1siv s VAL 20 N -1.65 0.00 0.02 -0.36 0.11 -0.51 -4.96 120.40 113.05 1siv s VAL 20 Ca 0.48 -0.01 -0.30 0.00 -2.93 0.00 0.00 61.98 59.22 1siv s VAL 20 Cb -0.16 -0.88 -0.05 0.00 -1.53 0.00 0.00 36.38 33.76 1siv s VAL 20 CO 0.21 -0.00 1.16 -1.61 -3.33 0.00 0.00 175.10 171.53 1siv s GLU 21 N 0.23 4.43 0.01 1.54 2.02 -1.26 -1.16 118.70 124.52 1siv s GLU 21 Ca -0.01 1.69 0.02 0.00 0.02 0.00 0.00 54.97 56.69 1siv s GLU 21 Cb -0.04 -3.42 -0.01 0.00 0.10 0.00 0.00 34.13 30.76 1siv s GLU 21 CO 0.01 -0.27 -0.07 0.54 0.02 0.00 0.00 175.26 175.50 1siv s VAL 22 N 1.34 0.51 -0.23 2.63 0.11 0.15 -4.52 120.40 120.39 1siv s VAL 22 Ca 0.57 -0.54 -0.13 0.00 -2.93 0.00 0.00 61.98 58.95 1siv s VAL 22 Cb -0.27 -0.48 -0.04 0.00 -1.53 0.00 0.00 36.38 34.06 1siv s VAL 22 CO 0.27 -0.04 0.29 -0.22 -3.33 0.00 0.00 175.10 172.08 1siv s LEU 23 N -0.63 4.11 -0.37 2.54 0.20 -0.18 -0.46 118.68 123.89 1siv s LEU 23 Ca -0.02 0.29 -0.28 0.00 0.69 0.00 0.00 54.13 54.82 1siv s LEU 23 Cb -0.05 -2.32 0.02 0.00 -0.43 0.00 0.00 46.19 43.41 1siv s LEU 23 CO 0.00 -0.04 1.05 -0.76 -0.29 0.00 0.00 176.35 176.31 1siv s LEU 24 N 1.39 3.88 -0.33 -0.68 2.01 -0.26 -1.49 118.68 123.19 1siv s LEU 24 Ca 0.13 0.78 0.01 0.00 0.01 0.00 0.00 54.13 55.07 1siv s LEU 24 Cb -0.15 -3.47 0.08 0.00 0.01 0.00 0.00 46.19 42.67 1siv s LEU 24 CO 0.07 -0.96 0.04 -0.62 1.01 0.00 0.00 176.35 175.89 1siv s ASP 25 N 1.91 4.82 0.41 2.29 -1.08 -0.39 -4.79 116.67 119.85 1siv s ASP 25 Ca 0.44 -1.80 0.29 0.00 -0.52 0.00 0.00 52.55 50.96 1siv s ASP 25 Cb -0.11 -1.67 1.15 0.00 -1.46 0.00 0.00 42.92 40.83 1siv s ASP 25 CO 0.20 -0.35 1.85 0.71 0.52 0.00 0.00 175.17 178.10 1siv h THR 26 N 6.57 0.00 -0.35 1.71 1.35 -1.94 -1.70 112.91 118.55 1siv h THR 26 Ca -0.12 -0.42 0.00 0.00 -0.55 0.00 0.00 66.41 65.32 1siv h THR 26 Cb 1.04 1.31 0.00 0.00 -1.73 0.00 0.00 68.15 68.77 1siv h THR 26 CO 0.55 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 176.43 1siv n GLY 27 N 0.12 1.26 3.15 5.82 0.00 -1.26 -4.81 105.19 109.47 1siv n GLY 27 Ca 0.02 -0.43 -0.31 0.00 0.00 0.00 0.00 46.02 45.30 1siv n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1siv s ALA 28 N -1.63 1.99 0.06 4.61 0.00 -0.64 -4.98 121.76 121.18 1siv s ALA 28 Ca 0.26 -0.90 0.09 0.00 0.00 0.00 0.00 51.96 51.41 1siv s ALA 28 Cb 0.16 -0.85 -0.20 0.00 0.00 0.00 0.00 23.12 22.23 1siv s ALA 28 CO 0.14 0.09 1.13 -0.44 0.00 0.00 0.00 175.76 176.68 1siv h ASP 29 N 7.09 0.00 -2.02 0.00 3.32 -1.87 0.11 116.42 123.06 1siv h ASP 29 Ca -0.27 0.00 -0.57 0.00 0.02 0.00 0.00 57.03 56.20 1siv h ASP 29 Cb 1.20 0.00 -0.10 0.00 0.22 0.00 0.00 39.33 40.65 1siv h ASP 29 CO 0.50 0.97 -0.63 -1.81 -1.72 0.00 0.00 179.24 176.55 1siv s ASP 30 N -6.53 4.29 -0.20 6.45 1.01 -1.26 -3.50 116.67 116.93 1siv s ASP 30 Ca -0.00 -0.87 -0.05 0.00 0.71 0.00 0.00 52.55 52.33 1siv s ASP 30 Cb 0.09 -0.62 -0.02 0.00 1.01 0.00 0.00 42.92 43.38 1siv s ASP 30 CO 0.82 -0.16 -0.00 -0.44 0.21 0.00 0.00 175.17 175.60 1siv s SER 31 N -3.70 4.85 -0.03 0.27 0.01 -1.26 -3.12 113.70 110.71 1siv s SER 31 Ca 0.34 -0.19 0.03 0.00 1.31 0.00 0.00 55.95 57.43 1siv s SER 31 Cb -0.03 -1.83 0.00 0.00 0.21 0.00 0.00 66.02 64.38 1siv s SER 31 CO 0.20 0.07 -0.10 -0.63 0.41 0.00 0.00 173.24 173.19 1siv s ILE 32 N 0.95 0.85 0.26 1.44 1.09 -0.03 -0.78 121.20 124.97 1siv s ILE 32 Ca 0.01 -0.39 0.02 0.00 -1.10 0.00 0.00 60.65 59.19 1siv s ILE 32 Cb -0.14 -0.76 -0.04 0.00 -1.06 0.00 0.00 42.46 40.45 1siv s ILE 32 CO 0.02 0.27 0.15 0.54 -0.10 0.00 0.00 174.94 175.81 1siv s VAL 33 N 0.25 0.21 0.08 2.92 0.11 -0.19 -0.20 120.40 123.58 1siv s VAL 33 Ca -0.04 -2.00 -0.15 0.00 -2.93 0.00 0.00 61.98 56.86 1siv s VAL 33 Cb -0.10 -2.53 0.03 0.00 -1.53 0.00 0.00 36.38 32.25 1siv s VAL 33 CO 0.01 0.00 0.35 0.28 -3.33 0.00 0.00 175.10 172.41 1siv s THR 34 N -3.84 0.08 -0.34 5.04 -1.32 -1.26 -2.33 115.64 111.68 1siv s THR 34 Ca 0.38 -0.65 -0.00 0.00 -1.21 0.00 0.00 61.69 60.20 1siv s THR 34 Cb 0.06 -1.08 0.00 0.00 -1.51 0.00 0.00 72.50 69.97 1siv s THR 34 CO 0.16 -0.36 0.02 0.61 -2.21 0.00 0.00 174.62 172.84 1siv n GLY 35 N 0.18 0.25 3.07 6.08 0.00 -1.26 -5.05 105.19 108.46 1siv n GLY 35 Ca -0.17 -0.70 -0.21 0.00 0.00 0.00 0.00 46.02 44.94 1siv n GLY 35 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1siv s ILE 36 N -2.29 0.97 -0.00 -0.61 1.09 -1.26 -5.08 121.20 114.02 1siv s ILE 36 Ca 0.01 -0.52 -0.14 0.00 -1.10 0.00 0.00 60.65 58.91 1siv s ILE 36 Cb -0.00 -0.81 -0.06 0.00 -1.06 0.00 0.00 42.46 40.53 1siv s ILE 36 CO 0.01 0.28 0.39 -1.61 -0.10 0.00 0.00 174.94 173.91 1siv s GLU 37 N -0.23 3.87 0.36 2.79 8.01 -1.26 -5.09 118.70 127.15 1siv s GLU 37 Ca 0.04 0.36 0.06 0.00 0.01 0.00 0.00 54.97 55.43 1siv s GLU 37 Cb -0.05 -3.20 -0.02 0.00 -4.31 0.00 0.00 34.13 26.55 1siv s GLU 37 CO -0.00 0.69 0.21 -0.11 0.01 0.00 0.00 175.26 176.05 1siv n LEU 38 N 1.75 0.00 -4.52 1.80 7.94 -1.26 -5.04 117.00 117.67 1siv n LEU 38 Ca -0.14 -3.03 -0.42 0.00 -1.11 0.00 0.00 56.01 51.31 1siv n LEU 38 Cb 0.52 1.31 -0.03 0.00 0.53 0.00 0.00 43.42 45.75 1siv n LEU 38 CO 0.37 -0.49 1.33 -0.83 -1.11 0.00 0.00 177.39 176.66 1siv s GLY 39 N -3.33 1.56 0.00 -3.96 0.00 -1.26 -4.80 107.32 95.52 1siv s GLY 39 Ca 0.29 -2.51 0.00 0.00 0.00 0.00 0.00 44.72 42.50 1siv s GLY 39 CO 0.21 2.43 0.00 -1.55 0.00 0.00 0.00 173.10 174.19 1siv n PRO 40 N 7.93 0.00 -3.71 2.90 -0.04 -1.26 -4.33 135.00 136.48 1siv n PRO 40 Ca 0.31 0.00 -0.34 0.00 -0.04 0.00 0.00 63.50 63.43 1siv n PRO 40 Cb 0.50 -0.40 -0.08 0.00 -0.04 0.00 0.00 33.50 33.47 1siv n PRO 40 CO 0.00 0.00 0.00 -1.01 -0.04 0.00 0.00 175.50 174.45 1siv s HIS 41 N 0.00 3.78 0.20 0.54 3.76 -1.26 -4.99 115.29 117.31 1siv s HIS 41 Ca 0.00 -3.09 0.04 0.00 -0.15 0.00 0.00 55.06 51.86 1siv s HIS 41 Cb 0.00 -3.10 -0.05 0.00 1.11 0.00 0.00 32.58 30.54 1siv s HIS 41 CO 0.00 -0.70 -0.05 1.52 -0.85 0.00 0.00 174.74 174.66 1siv s TYR 42 N -1.28 1.47 -0.06 1.40 -0.85 -1.26 -4.76 117.35 112.01 1siv s TYR 42 Ca 0.26 -0.83 0.04 0.00 -0.52 0.00 0.00 57.07 56.01 1siv s TYR 42 Cb -0.08 -0.80 0.00 0.00 0.38 0.00 0.00 41.96 41.46 1siv s TYR 42 CO -0.13 0.04 -0.16 -0.08 -1.52 0.00 0.00 175.55 173.70 1siv s THR 43 N -3.34 1.41 0.19 -3.49 -1.32 -0.53 -4.85 115.64 103.70 1siv s THR 43 Ca 0.24 -0.68 -0.32 0.00 -1.21 0.00 0.00 61.69 59.72 1siv s THR 43 Cb 0.04 -1.23 -0.11 0.00 -1.51 0.00 0.00 72.50 69.69 1siv s THR 43 CO 0.06 0.41 1.65 -2.84 -2.21 0.00 0.00 174.62 171.68 1siv s PRO 44 N 0.25 4.17 0.18 7.08 0.02 -1.26 -0.40 135.00 145.03 1siv s PRO 44 Ca -0.09 2.48 -0.00 0.00 0.02 0.00 0.00 61.00 63.42 1siv s PRO 44 Cb -0.13 -3.12 -0.04 0.00 0.02 0.00 0.00 34.50 31.22 1siv s PRO 44 CO 0.03 -0.68 0.08 0.21 -0.33 0.00 0.00 177.00 176.31 1siv s LYS 45 N 1.18 1.12 -0.04 5.54 2.47 -0.22 -4.90 119.74 124.90 1siv s LYS 45 Ca 0.72 -1.57 0.06 0.00 -1.56 0.00 0.00 55.97 53.63 1siv s LYS 45 Cb -0.47 0.08 -0.02 0.00 -1.46 0.00 0.00 37.83 35.96 1siv s LYS 45 CO 0.32 -0.28 -0.23 -1.50 0.16 0.00 0.00 175.35 173.81 1siv s ILE 46 N -3.97 2.27 -0.11 5.43 -1.16 -1.26 -1.26 121.20 121.13 1siv s ILE 46 Ca 0.31 -1.01 0.02 0.00 -0.51 0.00 0.00 60.65 59.45 1siv s ILE 46 Cb 0.07 -1.82 0.02 0.00 0.61 0.00 0.00 42.46 41.34 1siv s ILE 46 CO 0.07 0.58 -0.15 -0.69 -2.81 0.00 0.00 174.94 171.94 1siv s VAL 47 N -0.47 1.50 0.15 4.00 1.01 -0.24 -4.93 120.40 121.41 1siv s VAL 47 Ca 0.06 -0.64 -0.23 0.00 0.00 0.00 0.00 61.98 61.18 1siv s VAL 47 Cb -0.11 -1.38 -0.08 0.00 0.00 0.00 0.00 36.38 34.81 1siv s VAL 47 CO 0.01 0.44 0.71 -0.83 0.00 0.00 0.00 175.10 175.43 1siv s GLY 48 N 1.06 2.80 0.00 4.51 0.00 -1.26 -0.82 107.32 113.61 1siv s GLY 48 Ca -0.05 0.24 0.00 0.00 0.00 0.00 0.00 44.72 44.91 1siv s GLY 48 CO -0.03 0.70 0.00 0.61 0.00 0.00 0.00 173.10 174.38 1siv n GLY 49 N 1.47 4.39 3.67 0.20 0.00 0.14 -4.98 105.19 110.07 1siv n GLY 49 Ca -0.06 -1.54 -0.42 0.00 0.00 0.00 0.00 46.02 44.00 1siv n GLY 49 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 1siv s ILE 50 N -1.67 3.66 -1.34 -0.61 1.10 -1.26 -2.83 121.20 118.26 1siv s ILE 50 Ca 0.00 0.88 -0.06 0.00 -0.51 0.00 0.00 60.65 60.97 1siv s ILE 50 Cb 0.00 -3.57 0.02 0.00 0.15 0.00 0.00 42.46 39.06 1siv s ILE 50 CO 0.00 -0.06 1.03 0.61 -2.11 0.00 0.00 174.94 174.41 1siv n GLY 51 N 3.95 -0.45 0.00 1.50 0.00 -1.26 -4.93 105.19 104.00 1siv n GLY 51 Ca 0.16 0.18 0.00 0.00 0.00 0.00 0.00 46.02 46.36 1siv n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1siv n GLY 52 N -1.64 -0.61 3.13 -0.02 0.00 -1.13 -5.12 105.19 99.81 1siv n GLY 52 Ca -0.12 -1.67 -0.19 0.00 0.00 0.00 0.00 46.02 44.04 1siv n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1siv s PHE 53 N -1.60 1.17 0.14 1.61 0.08 -1.26 0.28 117.98 118.40 1siv s PHE 53 Ca 0.00 -0.36 0.05 0.00 0.12 0.00 0.00 56.93 56.74 1siv s PHE 53 Cb 0.00 -0.69 -0.04 0.00 -0.57 0.00 0.00 43.02 41.71 1siv s PHE 53 CO 0.00 0.03 -0.12 0.96 -0.10 0.00 0.00 175.22 175.99 1siv s ILE 54 N -0.87 1.26 0.03 0.64 -4.36 0.00 -4.94 121.20 112.97 1siv s ILE 54 Ca 0.01 -1.93 -0.26 0.00 -0.26 0.00 0.00 60.65 58.21 1siv s ILE 54 Cb -0.08 -1.72 -0.05 0.00 1.25 0.00 0.00 42.46 41.86 1siv s ILE 54 CO 0.01 -0.61 0.81 0.20 0.24 0.00 0.00 174.94 175.59 1siv s ASN 55 N -2.89 7.24 0.15 4.36 -0.87 -1.26 -1.08 114.94 120.59 1siv s ASN 55 Ca 0.14 1.49 0.07 0.00 -1.57 0.00 0.00 52.86 52.98 1siv s ASN 55 Cb -0.01 -2.49 -0.04 0.00 -0.02 0.00 0.00 41.25 38.69 1siv s ASN 55 CO 0.02 -0.04 -0.15 -0.89 -2.57 0.00 0.00 177.10 173.47 1siv s THR 56 N 0.18 1.54 -0.21 1.60 2.01 -0.39 -4.55 115.64 115.81 1siv s THR 56 Ca 0.41 -1.90 -0.01 0.00 0.31 0.00 0.00 61.69 60.49 1siv s THR 56 Cb -0.21 -1.75 0.01 0.00 0.01 0.00 0.00 72.50 70.57 1siv s THR 56 CO 0.24 -0.45 -0.11 -0.54 -0.69 0.00 0.00 174.62 173.07 1siv s LYS 57 N -3.00 3.06 -0.20 4.92 1.02 -0.47 -1.05 119.74 124.03 1siv s LYS 57 Ca 0.14 -0.81 -0.13 0.00 0.02 0.00 0.00 55.97 55.19 1siv s LYS 57 Cb -0.04 -2.84 -0.04 0.00 -0.52 0.00 0.00 37.83 34.39 1siv s LYS 57 CO 0.05 -0.26 0.28 -2.00 -0.92 0.00 0.00 175.35 172.50 1siv s GLU 58 N 1.36 4.17 -0.09 1.68 2.12 0.46 -0.68 118.70 127.73 1siv s GLU 58 Ca 0.04 0.01 0.04 0.00 0.36 0.00 0.00 54.97 55.42 1siv s GLU 58 Cb -0.15 -3.50 -0.01 0.00 0.26 0.00 0.00 34.13 30.74 1siv s GLU 58 CO -0.07 0.09 -0.21 0.71 -0.54 0.00 0.00 175.26 175.24 1siv s TYR 59 N 0.93 2.59 0.26 5.30 1.51 -0.63 -1.46 117.35 125.84 1siv s TYR 59 Ca 0.14 -0.73 0.01 0.00 -1.01 0.00 0.00 57.07 55.48 1siv s TYR 59 Cb -0.14 -1.69 -0.04 0.00 -0.11 0.00 0.00 41.96 39.99 1siv s TYR 59 CO 0.05 -0.23 0.43 0.21 -1.11 0.00 0.00 175.55 174.90 1siv s LYS 60 N 0.03 3.49 -1.21 -0.62 2.47 -1.26 -2.32 119.74 120.31 1siv s LYS 60 Ca -0.08 -0.45 -0.09 0.00 -1.56 0.00 0.00 55.97 53.79 1siv s LYS 60 Cb -0.15 -2.80 0.07 0.00 -1.46 0.00 0.00 37.83 33.49 1siv s LYS 60 CO 0.05 0.33 0.42 0.09 0.16 0.00 0.00 175.35 176.41 1siv n ASN 61 N -1.20 -3.46 -4.74 1.43 3.02 -1.21 -4.87 115.26 104.23 1siv n ASN 61 Ca -0.06 -0.33 -0.41 0.00 -0.03 0.00 0.00 54.58 53.75 1siv n ASN 61 Cb 0.55 -2.88 -0.03 0.00 -0.61 0.00 0.00 39.78 36.81 1siv n ASN 61 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 1siv s VAL 62 N -2.86 3.43 -0.12 2.41 1.01 0.44 -4.52 120.40 120.18 1siv s VAL 62 Ca 0.36 1.26 -0.23 0.00 0.00 0.00 0.00 61.98 63.37 1siv s VAL 62 Cb -0.19 -3.80 -0.03 0.00 0.00 0.00 0.00 36.38 32.35 1siv s VAL 62 CO 0.45 0.23 0.72 -0.54 0.00 0.00 0.00 175.10 175.95 1siv s LYS 63 N -0.61 4.35 0.00 2.72 1.02 -1.26 -0.71 119.74 125.25 1siv s LYS 63 Ca 0.51 0.85 0.06 0.00 0.02 0.00 0.00 55.97 57.42 1siv s LYS 63 Cb -0.34 -3.51 -0.02 0.00 -0.52 0.00 0.00 37.83 33.44 1siv s LYS 63 CO 0.39 -0.11 -0.19 0.42 -0.92 0.00 0.00 175.35 174.94 1siv s ILE 64 N 1.42 1.54 -0.21 2.17 1.01 0.17 -1.48 121.20 125.82 1siv s ILE 64 Ca 0.36 -0.94 0.01 0.00 0.00 0.00 0.00 60.65 60.08 1siv s ILE 64 Cb -0.17 -1.30 0.05 0.00 0.01 0.00 0.00 42.46 41.04 1siv s ILE 64 CO 0.15 0.35 -0.10 -0.70 0.00 0.00 0.00 174.94 174.63 1siv s GLU 65 N -0.69 2.07 -0.06 2.79 2.12 0.19 -0.20 118.70 124.93 1siv s GLU 65 Ca 0.07 -0.96 -0.07 0.00 0.36 0.00 0.00 54.97 54.37 1siv s GLU 65 Cb -0.08 -2.54 0.02 0.00 0.26 0.00 0.00 34.13 31.79 1siv s GLU 65 CO 0.00 -0.47 0.19 0.54 -0.54 0.00 0.00 175.26 174.98 1siv s VAL 66 N 1.33 0.01 -1.49 3.70 0.11 -0.41 -1.13 120.40 122.53 1siv s VAL 66 Ca -0.03 -0.12 -0.13 0.00 -2.93 0.00 0.00 61.98 58.78 1siv s VAL 66 Cb -0.17 -0.31 0.08 0.00 -1.53 0.00 0.00 36.38 34.45 1siv s VAL 66 CO -0.08 -0.06 0.80 0.18 -3.33 0.00 0.00 175.10 172.61 1siv n LEU 67 N 2.70 -2.20 0.00 2.54 4.77 -1.26 -1.09 117.00 122.46 1siv n LEU 67 Ca -0.14 -0.66 0.00 0.00 -0.03 0.00 0.00 56.01 55.18 1siv n LEU 67 Cb 0.58 -2.43 0.00 0.00 -2.33 0.00 0.00 43.42 39.24 1siv n LEU 67 CO 0.20 0.35 0.00 0.61 -1.33 0.00 0.00 177.39 177.22 1siv n GLY 68 N -1.51 0.44 3.58 -0.72 0.00 -1.26 -5.02 105.19 100.70 1siv n GLY 68 Ca 0.02 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.73 1siv n GLY 68 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1siv s LYS 69 N -0.63 2.33 -0.16 1.61 -0.14 -0.25 -5.11 119.74 117.39 1siv s LYS 69 Ca 0.00 -0.88 -0.07 0.00 -1.36 0.00 0.00 55.97 53.66 1siv s LYS 69 Cb 0.00 -2.39 -0.04 0.00 -1.68 0.00 0.00 37.83 33.72 1siv s LYS 69 CO 0.00 0.55 0.08 1.03 -0.76 0.00 0.00 175.35 176.26 1siv s ARG 70 N -1.82 3.80 0.23 1.68 0.52 -1.26 -1.28 118.95 120.81 1siv s ARG 70 Ca 0.19 -0.28 0.00 0.00 -0.52 0.00 0.00 55.73 55.12 1siv s ARG 70 Cb -0.11 -3.20 -0.04 0.00 0.52 0.00 0.00 34.95 32.12 1siv s ARG 70 CO 0.11 0.43 0.13 -1.50 0.02 0.00 0.00 175.30 174.49 1siv s ILE 71 N -0.06 0.15 0.01 1.52 1.10 0.73 -5.00 121.20 119.64 1siv s ILE 71 Ca 0.08 -2.00 0.01 0.00 -0.51 0.00 0.00 60.65 58.22 1siv s ILE 71 Cb -0.12 -2.53 -0.01 0.00 0.15 0.00 0.00 42.46 39.95 1siv s ILE 71 CO 0.01 0.00 -0.03 -0.54 -2.11 0.00 0.00 174.94 172.26 1siv s LYS 72 N -4.07 0.27 -0.09 3.50 1.02 -1.26 -0.66 119.74 118.46 1siv s LYS 72 Ca 0.39 -0.29 -0.32 0.00 0.02 0.00 0.00 55.97 55.76 1siv s LYS 72 Cb 0.07 -0.15 0.14 0.00 -0.52 0.00 0.00 37.83 37.37 1siv s LYS 72 CO 0.14 0.03 1.42 0.20 -0.92 0.00 0.00 175.35 176.21 1siv s GLY 73 N -0.56 -0.47 -0.25 -3.33 0.00 0.12 -4.87 107.32 97.96 1siv s GLY 73 Ca -0.04 0.86 -0.29 0.00 0.00 0.00 0.00 44.72 45.25 1siv s GLY 73 CO -0.00 0.79 1.19 -1.59 0.00 0.00 0.00 173.10 173.49 1siv s THR 74 N -2.07 4.36 0.06 0.90 2.01 -1.26 -0.42 115.64 119.23 1siv s THR 74 Ca 0.16 1.60 0.09 0.00 0.31 0.00 0.00 61.69 63.86 1siv s THR 74 Cb 0.07 -4.19 -0.03 0.00 0.01 0.00 0.00 72.50 68.35 1siv s THR 74 CO -0.06 -0.32 -0.26 0.27 -0.69 0.00 0.00 174.62 173.56 1siv s ILE 75 N 3.73 2.10 -0.11 1.82 -5.25 -0.98 -4.46 121.20 118.05 1siv s ILE 75 Ca 0.51 -1.43 -0.03 0.00 -0.99 0.00 0.00 60.65 58.71 1siv s ILE 75 Cb -0.17 -1.81 -0.03 0.00 2.95 0.00 0.00 42.46 43.40 1siv s ILE 75 CO 0.16 0.30 -0.00 -0.04 -1.79 0.00 0.00 174.94 173.57 1siv s MET 76 N -1.37 3.21 -0.10 0.37 -1.94 0.04 -1.61 119.30 117.89 1siv s MET 76 Ca 0.12 -0.42 -0.05 0.00 -1.71 0.00 0.00 55.69 53.63 1siv s MET 76 Cb -0.10 -2.86 -0.04 0.00 2.01 0.00 0.00 34.83 33.85 1siv s MET 76 CO 0.03 0.57 0.08 0.99 -0.01 0.00 0.00 175.02 176.68 1siv s THR 77 N -0.52 5.00 -0.11 2.05 2.01 0.15 -1.02 115.64 123.19 1siv s THR 77 Ca 0.09 -0.00 -0.33 0.00 0.31 0.00 0.00 61.69 61.76 1siv s THR 77 Cb -0.12 -3.15 0.14 0.00 0.01 0.00 0.00 72.50 69.38 1siv s THR 77 CO 0.02 0.60 1.35 -0.83 -0.69 0.00 0.00 174.62 175.07 1siv s GLY 78 N -1.01 -0.40 -1.23 4.40 0.00 -0.98 -1.36 107.32 106.73 1siv s GLY 78 Ca 0.15 1.08 -0.16 0.00 0.00 0.00 0.00 44.72 45.79 1siv s GLY 78 CO 0.04 0.26 1.54 0.99 0.00 0.00 0.00 173.10 175.94 1siv s ASP 79 N -2.76 6.97 -0.09 1.64 1.01 -1.26 -4.28 116.67 117.90 1siv s ASP 79 Ca 0.14 -2.75 -0.10 0.00 0.71 0.00 0.00 52.55 50.55 1siv s ASP 79 Cb 0.04 -2.47 -0.05 0.00 1.01 0.00 0.00 42.92 41.46 1siv s ASP 79 CO -0.05 -0.92 0.23 0.28 0.21 0.00 0.00 175.17 174.92 1siv s THR 80 N 2.66 5.35 0.10 -1.27 -1.32 -1.26 -5.00 115.64 114.89 1siv s THR 80 Ca 0.47 0.42 0.34 0.00 -1.21 0.00 0.00 61.69 61.71 1siv s THR 80 Cb -0.00 -3.51 0.38 0.00 -1.51 0.00 0.00 72.50 67.86 1siv s THR 80 CO 0.03 0.59 1.99 1.55 -2.21 0.00 0.00 174.62 176.57 1siv h PRO 81 N 5.06 0.00 -3.88 7.08 0.13 -1.98 -3.44 132.00 134.97 1siv h PRO 81 Ca -0.53 0.00 -0.26 0.00 -0.87 0.00 0.00 66.00 64.34 1siv h PRO 81 Cb 1.22 0.00 -0.29 0.00 0.13 0.00 0.00 31.00 32.06 1siv h PRO 81 CO 0.61 0.00 -0.73 0.42 -0.23 0.00 0.00 178.00 178.07 1siv s ILE 82 N -3.68 0.12 -0.19 -3.56 1.09 -1.26 -5.11 121.20 108.61 1siv s ILE 82 Ca 0.01 -0.05 -0.26 0.00 -1.10 0.00 0.00 60.65 59.25 1siv s ILE 82 Cb 0.09 -0.12 -0.01 0.00 -1.06 0.00 0.00 42.46 41.37 1siv s ILE 82 CO 0.52 0.04 0.89 0.20 -0.10 0.00 0.00 174.94 176.49 1siv s ASN 83 N 0.06 6.98 -0.11 3.58 0.01 -1.26 -4.84 114.94 119.36 1siv s ASN 83 Ca -0.00 1.21 0.01 0.00 -0.71 0.00 0.00 52.86 53.37 1siv s ASN 83 Cb -0.02 -2.48 -0.02 0.00 0.41 0.00 0.00 41.25 39.15 1siv s ASN 83 CO -0.00 -0.48 -0.14 -0.63 -1.51 0.00 0.00 177.10 174.34 1siv s ILE 84 N 2.48 3.03 -0.36 0.60 1.01 0.72 -1.01 121.20 127.66 1siv s ILE 84 Ca 0.39 -0.69 -0.03 0.00 0.00 0.00 0.00 60.65 60.33 1siv s ILE 84 Cb -0.16 -2.25 0.08 0.00 0.01 0.00 0.00 42.46 40.14 1siv s ILE 84 CO 0.11 0.54 0.11 -0.36 0.00 0.00 0.00 174.94 175.34 1siv s PHE 85 N 0.10 3.42 0.35 3.97 0.40 -0.55 -0.85 117.98 124.82 1siv s PHE 85 Ca -0.06 -2.07 -0.04 0.00 -0.60 0.00 0.00 56.93 54.16 1siv s PHE 85 Cb -0.15 -2.66 0.08 0.00 0.51 0.00 0.00 43.02 40.80 1siv s PHE 85 CO 0.05 -0.87 0.48 0.41 0.70 0.00 0.00 175.22 175.99 1siv n GLY 86 N 4.63 -0.32 0.39 4.36 0.00 -1.18 -1.26 105.19 111.80 1siv n GLY 86 Ca -0.08 -1.83 0.19 0.00 0.00 0.00 0.00 46.02 44.31 1siv n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1siv h ARG 87 N 0.00 0.13 -0.46 1.61 3.08 -0.89 -0.14 114.38 117.71 1siv h ARG 87 Ca -0.16 -0.01 -0.01 0.00 0.07 0.00 0.00 59.98 59.87 1siv h ARG 87 Cb 0.50 -0.03 -0.02 0.00 0.08 0.00 0.00 29.97 30.49 1siv h ARG 87 CO 0.14 0.08 0.22 -2.95 -1.07 0.00 0.00 179.97 176.39 1siv h ASN 88 N 0.13 0.57 0.41 7.04 -1.07 -1.83 -0.73 115.58 120.10 1siv h ASN 88 Ca 0.30 -0.05 -0.30 0.00 0.07 0.00 0.00 56.30 56.33 1siv h ASN 88 Cb 1.02 -0.14 -0.05 0.00 -2.07 0.00 0.00 38.32 37.07 1siv h ASN 88 CO -0.04 0.48 -1.82 0.18 0.07 0.00 0.00 177.43 176.31 1siv n LEU 89 N -4.39 0.71 -0.15 6.14 4.77 -0.16 -3.54 117.00 120.38 1siv n LEU 89 Ca 0.04 0.34 -0.09 0.00 -0.03 0.00 0.00 56.01 56.26 1siv n LEU 89 Cb 0.12 0.22 -0.00 0.00 -2.33 0.00 0.00 43.42 41.43 1siv n LEU 89 CO 0.37 0.39 0.91 -0.07 -1.33 0.00 0.00 177.39 177.66 1siv h LEU 90 N 0.00 0.61 -0.70 2.23 4.07 -0.80 -1.61 115.31 119.10 1siv h LEU 90 Ca -0.32 -0.19 -0.00 0.00 0.08 0.00 0.00 57.88 57.44 1siv h LEU 90 Cb 2.03 -0.16 -0.03 0.00 1.08 0.00 0.00 40.66 43.58 1siv h LEU 90 CO 0.07 0.64 0.42 0.71 -1.08 0.00 0.00 178.44 179.20 1siv h THR 91 N 0.54 1.20 0.00 0.22 1.35 -1.30 -0.62 112.91 114.30 1siv h THR 91 Ca 0.14 -0.45 -0.01 0.00 -0.55 0.00 0.00 66.41 65.54 1siv h THR 91 Cb 0.24 0.23 -0.00 0.00 -1.73 0.00 0.00 68.15 66.89 1siv h THR 91 CO -0.01 0.21 -0.04 0.00 -0.25 0.00 0.00 175.52 175.43 1siv h ALA 92 N 1.22 1.88 0.00 6.62 0.00 -1.53 0.24 119.26 127.69 1siv h ALA 92 Ca 0.25 -0.04 -0.05 0.00 0.00 0.00 0.00 54.91 55.07 1siv h ALA 92 Cb -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.75 1siv h ALA 92 CO -0.05 0.05 -0.39 -0.07 0.00 0.00 0.00 179.25 178.79 1siv h LEU 93 N 0.00 0.00 0.00 0.00 3.38 -0.15 -3.48 115.31 115.06 1siv h LEU 93 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1siv h LEU 93 Cb 0.07 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.82 1siv h LEU 93 CO 0.01 0.23 0.00 0.61 0.09 0.00 0.00 178.44 179.38 1siv n GLY 94 N 1.18 1.04 3.86 0.83 0.00 0.07 -5.06 105.19 107.10 1siv n GLY 94 Ca 0.02 -0.44 -0.31 0.00 0.00 0.00 0.00 46.02 45.28 1siv n GLY 94 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 1siv s MET 95 N -1.76 3.91 0.03 1.61 -1.94 -0.89 -5.03 119.30 115.23 1siv s MET 95 Ca 0.00 0.66 -0.06 0.00 -1.71 0.00 0.00 55.69 54.58 1siv s MET 95 Cb 0.00 -2.35 -0.01 0.00 2.01 0.00 0.00 34.83 34.48 1siv s MET 95 CO 0.00 -0.00 0.10 0.45 -0.01 0.00 0.00 175.02 175.56 1siv s SER 96 N -2.77 0.14 -0.24 3.03 0.15 -1.26 -4.70 113.70 108.05 1siv s SER 96 Ca 0.54 -0.44 -0.09 0.00 0.70 0.00 0.00 55.95 56.67 1siv s SER 96 Cb -0.10 0.21 -0.04 0.00 -1.71 0.00 0.00 66.02 64.39 1siv s SER 96 CO 0.25 -0.46 0.11 -0.22 1.20 0.00 0.00 173.24 174.12 1siv s LEU 97 N -1.88 3.72 0.03 3.45 0.20 -1.26 -5.08 118.68 117.86 1siv s LEU 97 Ca -0.08 -0.07 0.05 0.00 0.69 0.00 0.00 54.13 54.72 1siv s LEU 97 Cb -0.03 -2.00 -0.02 0.00 -0.43 0.00 0.00 46.19 43.71 1siv s LEU 97 CO -0.03 0.01 -0.15 0.20 -0.29 0.00 0.00 176.35 176.09 1siv s ASN 98 N 1.36 1.82 0.00 3.68 -0.87 -1.26 -5.29 114.94 114.38 1siv s ASN 98 Ca 0.06 -0.44 0.00 0.00 -1.57 0.00 0.00 52.86 50.91 1siv s ASN 98 Cb -0.15 -0.14 0.00 0.00 -0.02 0.00 0.00 41.25 40.94 1siv s ASN 98 CO 0.05 0.08 0.42 -0.11 -2.57 0.00 0.00 177.10 174.97