#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1fff s GLN 2 N 0.00 3.48 -0.27 0.54 0.74 -1.26 -5.09 119.66 117.81 1fff s GLN 2 Ca 0.00 -0.58 -0.07 0.00 0.05 0.00 0.00 55.36 54.76 1fff s GLN 2 Cb 0.00 -3.05 -0.02 0.00 1.10 0.00 0.00 33.01 31.04 1fff s GLN 2 CO 0.00 -0.12 0.08 0.42 -0.55 0.00 0.00 175.29 175.12 1fff s ILE 3 N 1.30 4.20 0.64 -2.34 1.01 -1.26 -5.09 121.20 119.66 1fff s ILE 3 Ca 0.04 -0.35 -0.11 0.00 0.00 0.00 0.00 60.65 60.23 1fff s ILE 3 Cb -0.14 -3.04 -0.03 0.00 0.01 0.00 0.00 42.46 39.26 1fff s ILE 3 CO -0.00 0.25 1.04 0.42 0.00 0.00 0.00 174.94 176.64 1fff s THR 4 N 1.58 4.50 -0.24 2.92 -4.23 -1.26 -5.01 115.64 113.89 1fff s THR 4 Ca 0.05 0.81 0.13 0.00 -1.18 0.00 0.00 61.69 61.51 1fff s THR 4 Cb -0.16 -3.77 0.59 0.00 1.34 0.00 0.00 72.50 70.51 1fff s THR 4 CO 0.03 -1.06 1.54 0.18 -0.54 0.00 0.00 174.62 174.78 1fff n LEU 5 N -2.83 4.57 0.13 4.79 4.77 -1.26 -4.52 117.00 122.65 1fff n LEU 5 Ca 0.06 -3.23 0.05 0.00 -0.03 0.00 0.00 56.01 52.86 1fff n LEU 5 Cb 0.54 -0.62 0.49 0.00 -2.33 0.00 0.00 43.42 41.50 1fff n LEU 5 CO 0.58 0.83 1.04 -0.50 -1.33 0.00 0.00 177.39 178.01 1fff h TRP 6 N 1.93 0.25 -2.91 -1.77 4.06 -2.06 -3.43 115.95 112.01 1fff h TRP 6 Ca 0.12 -0.00 -0.45 0.00 2.06 0.00 0.00 58.89 60.61 1fff h TRP 6 Cb 1.74 -0.08 -0.14 0.00 -1.00 0.00 0.00 29.16 29.68 1fff h TRP 6 CO 0.83 0.23 -0.64 0.15 -3.56 0.00 0.00 178.44 175.45 1fff s LYS 7 N -5.09 1.54 0.24 0.49 1.02 -1.26 -5.11 119.74 111.57 1fff s LYS 7 Ca -0.06 -1.81 -0.31 0.00 0.02 0.00 0.00 55.97 53.80 1fff s LYS 7 Cb 0.17 -0.89 -0.12 0.00 -0.52 0.00 0.00 37.83 36.47 1fff s LYS 7 CO 0.71 -0.10 1.58 0.54 -0.92 0.00 0.00 175.35 177.16 1fff n ARG 8 N -0.58 2.47 -2.24 1.68 1.74 -1.26 -4.86 116.66 113.61 1fff n ARG 8 Ca -0.04 0.88 -0.36 0.00 -0.77 0.00 0.00 57.85 57.56 1fff n ARG 8 Cb 0.65 -2.65 -0.03 0.00 -1.02 0.00 0.00 32.46 29.41 1fff n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 1fff n PRO 9 N 2.71 2.37 -3.62 5.56 -0.04 -1.26 -4.95 135.00 135.77 1fff n PRO 9 Ca 0.12 -2.81 -0.37 0.00 -0.04 0.00 0.00 63.50 60.40 1fff n PRO 9 Cb 0.34 -3.57 -0.07 0.00 -0.04 0.00 0.00 33.50 30.16 1fff n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1fff s LEU 10 N 7.10 4.31 0.15 1.53 1.43 -1.26 -0.77 118.68 131.17 1fff s LEU 10 Ca 0.60 0.56 0.01 0.00 -1.03 0.00 0.00 54.13 54.28 1fff s LEU 10 Cb 0.03 -2.32 -0.04 0.00 0.03 0.00 0.00 46.19 43.88 1fff s LEU 10 CO 0.10 0.21 -0.01 0.68 0.23 0.00 0.00 176.35 177.57 1fff s VAL 11 N -0.15 0.58 0.00 -1.59 -7.23 0.07 -4.93 120.40 107.16 1fff s VAL 11 Ca 0.17 -1.95 -0.22 0.00 -1.81 0.00 0.00 61.98 58.16 1fff s VAL 11 Cb -0.13 -1.99 -0.05 0.00 0.56 0.00 0.00 36.38 34.77 1fff s VAL 11 CO 0.05 -0.58 0.65 -0.89 -0.31 0.00 0.00 175.10 174.02 1fff s THR 12 N -3.71 4.88 0.28 5.32 2.01 -1.26 -0.12 115.64 123.03 1fff s THR 12 Ca 0.21 1.37 0.07 0.00 0.31 0.00 0.00 61.69 63.65 1fff s THR 12 Cb 0.06 -3.99 -0.06 0.00 0.01 0.00 0.00 72.50 68.52 1fff s THR 12 CO 0.01 0.38 -0.08 0.27 -0.69 0.00 0.00 174.62 174.51 1fff s ILE 13 N -0.02 1.78 -0.09 1.82 -4.36 0.05 -1.45 121.20 118.93 1fff s ILE 13 Ca 0.34 -2.16 0.01 0.00 -0.26 0.00 0.00 60.65 58.58 1fff s ILE 13 Cb -0.19 -2.42 0.02 0.00 1.25 0.00 0.00 42.46 41.12 1fff s ILE 13 CO 0.19 -0.33 -0.10 -0.75 0.24 0.00 0.00 174.94 174.19 1fff s LYS 14 N -3.69 1.59 -0.12 0.37 2.20 -0.17 -1.07 119.74 118.85 1fff s LYS 14 Ca 0.29 -0.33 -0.09 0.00 -0.36 0.00 0.00 55.97 55.48 1fff s LYS 14 Cb 0.03 -1.46 0.04 0.00 -1.51 0.00 0.00 37.83 34.92 1fff s LYS 14 CO 0.12 -0.11 0.30 -1.50 -0.36 0.00 0.00 175.35 173.80 1fff s ILE 15 N 1.14 -0.01 -1.68 5.43 2.07 0.22 -1.70 121.20 126.66 1fff s ILE 15 Ca -0.06 0.05 0.00 0.00 -1.41 0.00 0.00 60.65 59.24 1fff s ILE 15 Cb -0.14 -0.44 0.00 0.00 0.13 0.00 0.00 42.46 42.01 1fff s ILE 15 CO -0.02 0.02 0.00 0.61 -1.91 0.00 0.00 174.94 173.64 1fff n GLY 16 N 3.48 0.11 1.78 1.50 0.00 -1.26 -0.70 105.19 110.09 1fff n GLY 16 Ca -0.18 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.84 1fff n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1fff n GLY 17 N -0.79 0.63 3.36 -0.02 0.00 -1.26 -5.04 105.19 102.07 1fff n GLY 17 Ca -0.21 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.52 1fff n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1fff s GLN 18 N -0.17 1.50 -0.11 1.61 -0.21 0.12 -5.12 119.66 117.28 1fff s GLN 18 Ca 0.00 -1.24 -0.12 0.00 0.02 0.00 0.00 55.36 54.02 1fff s GLN 18 Cb 0.00 -1.86 -0.05 0.00 1.00 0.00 0.00 33.01 32.10 1fff s GLN 18 CO 0.00 0.46 0.26 -0.51 -2.12 0.00 0.00 175.29 173.38 1fff s LEU 19 N -1.76 4.34 0.15 2.90 1.43 -1.26 -0.61 118.68 123.88 1fff s LEU 19 Ca 0.12 0.59 -0.01 0.00 -1.03 0.00 0.00 54.13 53.80 1fff s LEU 19 Cb -0.10 -2.32 -0.04 0.00 0.03 0.00 0.00 46.19 43.77 1fff s LEU 19 CO 0.04 0.26 0.09 -0.54 0.23 0.00 0.00 176.35 176.43 1fff s LYS 20 N -0.39 1.02 -0.19 1.70 1.02 -0.23 -4.98 119.74 117.69 1fff s LYS 20 Ca 0.17 -1.48 -0.10 0.00 0.02 0.00 0.00 55.97 54.58 1fff s LYS 20 Cb -0.13 0.26 -0.05 0.00 -0.52 0.00 0.00 37.83 37.38 1fff s LYS 20 CO 0.06 -0.30 0.14 -2.00 -0.92 0.00 0.00 175.35 172.32 1fff s GLU 21 N -4.08 4.13 0.02 1.68 2.12 -1.26 -0.77 118.70 120.55 1fff s GLU 21 Ca 0.28 -0.20 0.03 0.00 0.36 0.00 0.00 54.97 55.44 1fff s GLU 21 Cb 0.07 -3.40 -0.02 0.00 0.26 0.00 0.00 34.13 31.05 1fff s GLU 21 CO 0.05 0.34 -0.08 0.00 -0.54 0.00 0.00 175.26 175.02 1fff s ALA 22 N 0.24 0.67 -0.20 6.30 0.00 0.83 -4.36 121.76 125.24 1fff s ALA 22 Ca 0.09 -0.59 -0.19 0.00 0.00 0.00 0.00 51.96 51.28 1fff s ALA 22 Cb -0.11 -0.07 -0.03 0.00 0.00 0.00 0.00 23.12 22.91 1fff s ALA 22 CO -0.01 0.08 0.54 -1.17 0.00 0.00 0.00 175.76 175.20 1fff s LEU 23 N -0.94 4.14 -0.44 0.00 2.96 0.98 -0.75 118.68 124.63 1fff s LEU 23 Ca -0.03 0.69 -0.29 0.00 -0.22 0.00 0.00 54.13 54.29 1fff s LEU 23 Cb -0.07 -2.74 0.02 0.00 0.50 0.00 0.00 46.19 43.91 1fff s LEU 23 CO 0.00 -0.20 1.17 -0.76 -1.32 0.00 0.00 176.35 175.24 1fff s LEU 24 N 1.71 3.68 -0.35 -0.68 1.43 0.05 -1.24 118.68 123.28 1fff s LEU 24 Ca 0.25 0.62 0.00 0.00 -1.03 0.00 0.00 54.13 53.97 1fff s LEU 24 Cb -0.15 -3.55 0.09 0.00 0.03 0.00 0.00 46.19 42.61 1fff s LEU 24 CO 0.10 -1.22 0.09 -0.62 0.23 0.00 0.00 176.35 174.93 1fff s ASP 25 N 2.55 4.95 0.47 2.29 -1.08 -0.59 -4.75 116.67 120.50 1fff s ASP 25 Ca 0.50 -1.88 0.32 0.00 -0.52 0.00 0.00 52.55 50.96 1fff s ASP 25 Cb -0.09 -1.72 1.44 0.00 -1.46 0.00 0.00 42.92 41.10 1fff s ASP 25 CO 0.29 -0.41 1.95 0.71 0.52 0.00 0.00 175.17 178.24 1fff h THR 26 N 6.50 0.00 -0.29 1.71 1.35 -1.94 -2.18 112.91 118.07 1fff h THR 26 Ca -0.12 -0.29 0.00 0.00 -0.55 0.00 0.00 66.41 65.45 1fff h THR 26 Cb 1.04 1.16 0.00 0.00 -1.73 0.00 0.00 68.15 68.62 1fff h THR 26 CO 0.59 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 176.47 1fff n GLY 27 N -0.32 0.85 3.45 5.82 0.00 -1.26 -4.84 105.19 108.90 1fff n GLY 27 Ca 0.00 -0.52 -0.35 0.00 0.00 0.00 0.00 46.02 45.15 1fff n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1fff s ALA 28 N -1.63 3.04 0.21 4.61 0.00 -0.82 -4.97 121.76 122.21 1fff s ALA 28 Ca 0.34 -1.00 0.07 0.00 0.00 0.00 0.00 51.96 51.36 1fff s ALA 28 Cb 0.18 -1.80 0.14 0.00 0.00 0.00 0.00 23.12 21.65 1fff s ALA 28 CO 0.26 -0.18 1.48 -0.44 0.00 0.00 0.00 175.76 176.88 1fff h ASP 29 N 7.56 0.11 -1.37 0.00 3.32 -1.88 -0.43 116.42 123.74 1fff h ASP 29 Ca -0.36 -0.08 -0.59 0.00 0.02 0.00 0.00 57.03 56.02 1fff h ASP 29 Cb 1.18 -0.03 -0.10 0.00 0.22 0.00 0.00 39.33 40.60 1fff h ASP 29 CO 0.61 0.82 -0.50 0.20 -1.72 0.00 0.00 179.24 178.65 1fff s ASN 30 N -6.85 4.30 -0.21 6.45 -0.87 -1.26 -3.25 114.94 113.25 1fff s ASN 30 Ca -0.02 -1.22 -0.05 0.00 -1.57 0.00 0.00 52.86 50.01 1fff s ASN 30 Cb 0.11 -0.26 -0.02 0.00 -0.02 0.00 0.00 41.25 41.06 1fff s ASN 30 CO 0.80 -0.61 -0.01 -0.89 -2.57 0.00 0.00 177.10 173.81 1fff s THR 31 N -2.67 3.74 -0.16 1.60 2.01 -1.26 -2.73 115.64 116.17 1fff s THR 31 Ca 0.35 -0.38 0.01 0.00 0.31 0.00 0.00 61.69 61.99 1fff s THR 31 Cb 0.04 -2.70 0.02 0.00 0.01 0.00 0.00 72.50 69.87 1fff s THR 31 CO 0.19 0.42 -0.19 -0.69 -0.69 0.00 0.00 174.62 173.66 1fff s VAL 32 N 1.22 1.94 0.02 3.82 1.01 -0.03 -0.86 120.40 127.52 1fff s VAL 32 Ca 0.03 -0.88 0.04 0.00 0.00 0.00 0.00 61.98 61.16 1fff s VAL 32 Cb -0.15 -1.75 -0.04 0.00 0.00 0.00 0.00 36.38 34.45 1fff s VAL 32 CO 0.00 0.52 -0.05 -0.63 0.00 0.00 0.00 175.10 174.94 1fff s ILE 33 N 1.13 3.73 0.78 2.22 -1.09 0.13 -0.32 121.20 127.78 1fff s ILE 33 Ca -0.00 -0.83 -0.14 0.00 -2.23 0.00 0.00 60.65 57.45 1fff s ILE 33 Cb -0.14 -2.66 0.04 0.00 -1.58 0.00 0.00 42.46 38.12 1fff s ILE 33 CO -0.08 0.33 0.95 -1.84 -1.23 0.00 0.00 174.94 173.07 1fff n GLU 34 N 1.33 0.25 -1.71 2.79 0.28 -1.26 -2.03 120.64 120.29 1fff n GLU 34 Ca -0.15 0.15 -0.58 0.00 -0.16 0.00 0.00 57.16 56.42 1fff n GLU 34 Cb 0.52 -2.22 -0.07 0.00 1.43 0.00 0.00 31.44 31.10 1fff n GLU 34 CO 0.00 0.00 0.00 -1.91 -0.16 0.00 0.00 177.13 175.06 1fff n GLU 35 N -2.30 1.08 -3.73 3.44 4.07 -0.83 -4.51 120.64 117.85 1fff n GLU 35 Ca 0.12 0.39 -0.14 0.00 -0.06 0.00 0.00 57.16 57.48 1fff n GLU 35 Cb 0.50 -2.06 -0.09 0.00 -0.06 0.00 0.00 31.44 29.73 1fff n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1fff s MET 36 N 3.44 0.61 -1.33 5.31 0.23 -1.26 -5.01 119.30 121.30 1fff s MET 36 Ca 0.99 0.13 -0.11 0.00 -1.03 0.00 0.00 55.69 55.67 1fff s MET 36 Cb -1.10 0.28 -0.06 0.00 -1.53 0.00 0.00 34.83 32.42 1fff s MET 36 CO 0.66 -0.14 2.50 0.43 -2.03 0.00 0.00 175.02 176.44 1fff n SER 37 N 1.88 6.22 -4.69 -1.18 7.64 -1.26 -4.93 113.62 117.29 1fff n SER 37 Ca -0.18 -2.57 -0.42 0.00 1.01 0.00 0.00 58.87 56.71 1fff n SER 37 Cb 0.57 -1.42 -0.03 0.00 -1.01 0.00 0.00 64.21 62.32 1fff n SER 37 CO 0.00 0.00 0.00 -0.22 -3.01 0.00 0.00 175.04 171.81 1fff s LEU 38 N 0.64 4.28 0.63 -3.43 2.96 -1.26 -5.02 118.68 117.49 1fff s LEU 38 Ca 0.56 1.81 -0.14 0.00 -0.22 0.00 0.00 54.13 56.14 1fff s LEU 38 Cb 0.15 -3.56 -0.02 0.00 0.50 0.00 0.00 46.19 43.26 1fff s LEU 38 CO -0.04 -0.56 1.05 -2.16 -1.32 0.00 0.00 176.35 173.32 1fff s PRO 39 N 2.11 3.23 0.00 0.98 0.04 -1.26 -4.97 135.00 135.13 1fff s PRO 39 Ca 0.56 1.08 0.00 0.00 0.04 0.00 0.00 61.00 62.67 1fff s PRO 39 Cb -0.25 -2.03 0.00 0.00 0.04 0.00 0.00 34.50 32.27 1fff s PRO 39 CO 0.22 -0.87 0.00 0.41 0.04 0.00 0.00 177.00 176.80 1fff n GLY 40 N -1.47 2.73 3.75 0.56 0.00 -1.26 -5.06 105.19 104.44 1fff n GLY 40 Ca 0.08 -2.07 -0.40 0.00 0.00 0.00 0.00 46.02 43.63 1fff n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1fff s ARG 41 N -2.09 4.77 0.15 1.61 1.81 -1.26 -5.06 118.95 118.88 1fff s ARG 41 Ca 0.00 1.57 -0.06 0.00 -1.72 0.00 0.00 55.73 55.52 1fff s ARG 41 Cb 0.00 -3.28 -0.02 0.00 -0.45 0.00 0.00 34.95 31.20 1fff s ARG 41 CO 0.00 0.37 0.20 1.67 -0.68 0.00 0.00 175.30 176.86 1fff s TRP 42 N -0.91 0.55 0.01 -0.53 1.48 -1.26 -4.50 118.94 113.79 1fff s TRP 42 Ca 0.43 -0.92 0.02 0.00 -1.06 0.00 0.00 56.10 54.57 1fff s TRP 42 Cb -0.27 -0.20 -0.01 0.00 -1.16 0.00 0.00 33.47 31.82 1fff s TRP 42 CO 0.34 -0.65 -0.08 -1.59 -4.06 0.00 0.00 176.95 170.91 1fff s LYS 43 N -3.99 0.59 0.47 3.25 0.00 -0.91 -4.91 119.74 114.23 1fff s LYS 43 Ca 0.19 -0.43 -0.24 0.00 0.00 0.00 0.00 55.97 55.50 1fff s LYS 43 Cb 0.05 -0.53 -0.07 0.00 0.00 0.00 0.00 37.83 37.28 1fff s LYS 43 CO 0.00 0.13 1.29 -2.14 0.00 0.00 0.00 175.35 174.64 1fff s PRO 44 N -0.61 3.62 0.02 1.78 0.02 -1.26 -0.49 135.00 138.08 1fff s PRO 44 Ca -0.00 2.10 -0.16 0.00 0.02 0.00 0.00 61.00 62.95 1fff s PRO 44 Cb -0.05 -2.49 0.03 0.00 0.02 0.00 0.00 34.50 32.01 1fff s PRO 44 CO 0.00 -0.76 0.36 0.21 -0.33 0.00 0.00 177.00 176.48 1fff s LYS 45 N -2.60 0.82 -0.13 5.54 2.20 -0.56 -4.84 119.74 120.17 1fff s LYS 45 Ca 0.64 -0.33 0.02 0.00 -0.36 0.00 0.00 55.97 55.94 1fff s LYS 45 Cb -0.37 0.36 0.00 0.00 -1.51 0.00 0.00 37.83 36.32 1fff s LYS 45 CO 0.45 -0.26 -0.21 -1.64 -0.36 0.00 0.00 175.35 173.34 1fff s MET 46 N -2.12 3.11 -0.02 4.03 -1.94 -1.26 -0.37 119.30 120.74 1fff s MET 46 Ca -0.08 -0.83 0.08 0.00 -1.71 0.00 0.00 55.69 53.15 1fff s MET 46 Cb -0.02 -2.44 -0.02 0.00 2.01 0.00 0.00 34.83 34.36 1fff s MET 46 CO -0.00 0.09 -0.25 0.96 -0.01 0.00 0.00 175.02 175.80 1fff s ILE 47 N 0.59 2.12 0.48 2.53 -4.36 -0.71 -4.95 121.20 116.90 1fff s ILE 47 Ca -0.11 -1.10 0.05 0.00 -0.26 0.00 0.00 60.65 59.22 1fff s ILE 47 Cb -0.16 -1.74 -0.02 0.00 1.25 0.00 0.00 42.46 41.79 1fff s ILE 47 CO 0.03 0.57 0.17 -0.83 0.24 0.00 0.00 174.94 175.12 1fff s GLY 48 N -0.65 2.58 0.00 6.27 0.00 -1.26 -1.46 107.32 112.79 1fff s GLY 48 Ca 0.10 -1.36 0.00 0.00 0.00 0.00 0.00 44.72 43.46 1fff s GLY 48 CO -0.01 -2.03 0.00 0.61 0.00 0.00 0.00 173.10 171.68 1fff n GLY 49 N -1.36 -0.70 3.72 0.20 0.00 -0.59 -4.98 105.19 101.48 1fff n GLY 49 Ca -0.07 -0.44 -0.42 0.00 0.00 0.00 0.00 46.02 45.09 1fff n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1fff s ILE 50 N -3.71 3.34 0.00 -0.61 1.01 -1.26 -2.83 121.20 117.14 1fff s ILE 50 Ca 0.00 1.01 0.00 0.00 0.00 0.00 0.00 60.65 61.66 1fff s ILE 50 Cb 0.00 -3.65 0.00 0.00 0.01 0.00 0.00 42.46 38.82 1fff s ILE 50 CO 0.00 0.11 0.00 0.61 0.00 0.00 0.00 174.94 175.66 1fff n GLY 51 N 3.05 2.85 0.00 6.18 0.00 -1.26 -4.93 105.19 111.08 1fff n GLY 51 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.11 1fff n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1fff n GLY 52 N -2.00 0.47 3.45 -0.02 0.00 -1.13 -5.10 105.19 100.87 1fff n GLY 52 Ca 0.00 -1.74 -0.23 0.00 0.00 0.00 0.00 46.02 44.05 1fff n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1fff s PHE 53 N -2.27 2.15 0.01 1.61 0.40 -1.26 -1.54 117.98 117.09 1fff s PHE 53 Ca 0.00 -0.45 0.01 0.00 -0.60 0.00 0.00 56.93 55.89 1fff s PHE 53 Cb 0.00 -1.03 -0.01 0.00 0.51 0.00 0.00 43.02 42.49 1fff s PHE 53 CO 0.00 0.58 -0.05 0.96 0.70 0.00 0.00 175.22 177.41 1fff s ILE 54 N -2.68 0.33 0.08 0.64 -4.36 -0.53 -4.96 121.20 109.72 1fff s ILE 54 Ca 0.29 -0.54 -0.26 0.00 -0.26 0.00 0.00 60.65 59.87 1fff s ILE 54 Cb -0.02 -0.35 -0.06 0.00 1.25 0.00 0.00 42.46 43.28 1fff s ILE 54 CO 0.13 -0.15 0.81 -0.75 0.24 0.00 0.00 174.94 175.22 1fff s LYS 55 N -0.74 4.56 0.18 0.37 2.20 -1.26 -1.74 119.74 123.30 1fff s LYS 55 Ca -0.05 1.16 0.01 0.00 -0.36 0.00 0.00 55.97 56.74 1fff s LYS 55 Cb -0.05 -3.34 -0.05 0.00 -1.51 0.00 0.00 37.83 32.88 1fff s LYS 55 CO -0.00 0.33 0.04 0.14 -0.36 0.00 0.00 175.35 175.50 1fff s VAL 56 N -0.28 0.49 -0.24 4.02 -7.23 0.51 -4.46 120.40 113.22 1fff s VAL 56 Ca 0.40 -1.97 -0.07 0.00 -1.81 0.00 0.00 61.98 58.52 1fff s VAL 56 Cb -0.22 -2.24 -0.03 0.00 0.56 0.00 0.00 36.38 34.45 1fff s VAL 56 CO 0.25 -0.34 0.07 -0.13 -0.31 0.00 0.00 175.10 174.64 1fff s ARG 57 N -3.98 3.71 -0.25 4.82 0.52 0.07 -1.50 118.95 122.34 1fff s ARG 57 Ca 0.28 -0.45 -0.18 0.00 -0.52 0.00 0.00 55.73 54.85 1fff s ARG 57 Cb 0.07 -3.32 -0.03 0.00 0.52 0.00 0.00 34.95 32.19 1fff s ARG 57 CO 0.06 -0.13 0.54 -1.14 0.02 0.00 0.00 175.30 174.65 1fff s GLN 58 N 1.45 4.09 -0.16 3.54 0.74 0.36 -1.01 119.66 128.68 1fff s GLN 58 Ca 0.06 0.38 -0.02 0.00 0.05 0.00 0.00 55.36 55.82 1fff s GLN 58 Cb -0.15 -3.64 -0.02 0.00 1.10 0.00 0.00 33.01 30.30 1fff s GLN 58 CO 0.04 -0.34 -0.08 0.71 -0.55 0.00 0.00 175.29 175.07 1fff s TYR 59 N 2.26 2.92 0.21 1.67 1.51 0.13 -2.15 117.35 123.90 1fff s TYR 59 Ca 0.23 -0.56 -0.04 0.00 -1.01 0.00 0.00 57.07 55.68 1fff s TYR 59 Cb -0.16 -1.94 -0.05 0.00 -0.11 0.00 0.00 41.96 39.71 1fff s TYR 59 CO 0.09 -0.21 0.45 -0.51 -1.11 0.00 0.00 175.55 174.26 1fff s ASP 60 N 0.56 6.45 -1.43 2.29 1.01 -1.26 -0.64 116.67 123.65 1fff s ASP 60 Ca -0.05 0.58 -0.06 0.00 0.71 0.00 0.00 52.55 53.73 1fff s ASP 60 Cb -0.15 -2.09 0.04 0.00 1.01 0.00 0.00 42.92 41.73 1fff s ASP 60 CO 0.03 -0.06 0.76 0.00 0.21 0.00 0.00 175.17 176.10 1fff n GLN 61 N -0.49 -4.75 -3.46 8.23 6.02 -1.05 -4.89 117.38 117.00 1fff n GLN 61 Ca -0.03 0.56 -0.37 0.00 -0.01 0.00 0.00 57.00 57.15 1fff n GLN 61 Cb 0.53 -5.17 -0.06 0.00 1.02 0.00 0.00 30.24 26.56 1fff n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 1fff s ILE 62 N -3.57 5.20 -0.03 5.09 -1.09 0.13 -4.70 121.20 122.22 1fff s ILE 62 Ca 0.28 0.76 -0.22 0.00 -2.23 0.00 0.00 60.65 59.24 1fff s ILE 62 Cb -0.14 -3.71 -0.05 0.00 -1.58 0.00 0.00 42.46 36.98 1fff s ILE 62 CO 0.84 0.42 0.64 -0.63 -1.23 0.00 0.00 174.94 174.98 1fff s ILE 63 N 0.06 4.97 -0.02 2.92 1.01 -1.26 -1.37 121.20 127.52 1fff s ILE 63 Ca 0.22 1.32 0.01 0.00 0.00 0.00 0.00 60.65 62.20 1fff s ILE 63 Cb -0.15 -3.98 0.02 0.00 0.01 0.00 0.00 42.46 38.36 1fff s ILE 63 CO 0.09 0.34 -0.02 -0.63 0.00 0.00 0.00 174.94 174.72 1fff s ILE 64 N 0.28 0.25 -0.23 2.92 1.01 -0.55 -4.53 121.20 120.36 1fff s ILE 64 Ca 0.34 -0.01 -0.12 0.00 0.00 0.00 0.00 60.65 60.85 1fff s ILE 64 Cb -0.18 -0.30 -0.05 0.00 0.01 0.00 0.00 42.46 41.95 1fff s ILE 64 CO 0.17 0.13 0.23 -0.70 0.00 0.00 0.00 174.94 174.78 1fff s GLU 65 N 0.66 4.10 -0.34 2.79 2.12 -0.69 -1.45 118.70 125.90 1fff s GLU 65 Ca -0.07 -0.12 -0.03 0.00 0.36 0.00 0.00 54.97 55.10 1fff s GLU 65 Cb -0.10 -3.54 0.06 0.00 0.26 0.00 0.00 34.13 30.81 1fff s GLU 65 CO -0.01 0.03 0.08 0.42 -0.54 0.00 0.00 175.26 175.25 1fff s ILE 66 N 1.13 3.30 -1.39 -3.70 1.01 0.38 -1.00 121.20 120.95 1fff s ILE 66 Ca 0.11 -1.48 -0.02 0.00 0.00 0.00 0.00 60.65 59.26 1fff s ILE 66 Cb -0.14 -2.98 0.01 0.00 0.01 0.00 0.00 42.46 39.36 1fff s ILE 66 CO 0.05 -0.28 0.59 0.00 0.00 0.00 0.00 174.94 175.31 1fff n ALA 67 N 4.67 -1.92 -0.01 9.38 0.00 -0.53 -0.34 120.51 131.77 1fff n ALA 67 Ca -0.10 -0.18 0.00 0.00 0.00 0.00 0.00 53.44 53.16 1fff n ALA 67 Cb 0.43 -1.98 0.00 0.00 0.00 0.00 0.00 19.45 17.90 1fff n ALA 67 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1fff n GLY 68 N -1.77 2.34 3.63 0.00 0.00 -1.26 -5.01 105.19 103.12 1fff n GLY 68 Ca -0.26 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.38 1fff n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1fff s HIS 69 N -2.80 3.29 0.26 1.61 4.02 0.54 -5.07 115.29 117.14 1fff s HIS 69 Ca 0.00 0.28 -0.30 0.00 1.02 0.00 0.00 55.06 56.06 1fff s HIS 69 Cb 0.00 -2.38 -0.09 0.00 -1.02 0.00 0.00 32.58 29.09 1fff s HIS 69 CO 0.00 -0.05 1.03 0.15 1.02 0.00 0.00 174.74 176.88 1fff s LYS 70 N 1.44 4.74 0.08 1.40 1.02 -1.26 0.15 119.74 127.30 1fff s LYS 70 Ca 0.10 1.66 -0.11 0.00 0.02 0.00 0.00 55.97 57.64 1fff s LYS 70 Cb -0.15 -3.23 0.01 0.00 -0.52 0.00 0.00 37.83 33.94 1fff s LYS 70 CO 0.08 0.35 0.24 0.00 -0.92 0.00 0.00 175.35 175.10 1fff s ALA 71 N -1.14 -0.43 -0.14 5.17 0.00 -0.53 -4.73 121.76 119.96 1fff s ALA 71 Ca 0.43 -0.38 -0.07 0.00 0.00 0.00 0.00 51.96 51.94 1fff s ALA 71 Cb -0.29 0.47 0.06 0.00 0.00 0.00 0.00 23.12 23.35 1fff s ALA 71 CO 0.37 -0.50 0.33 -1.50 0.00 0.00 0.00 175.76 174.46 1fff s ILE 72 N -3.47 -0.17 -0.11 0.00 2.07 -1.26 -1.48 121.20 116.78 1fff s ILE 72 Ca 0.02 0.16 0.00 0.00 -1.41 0.00 0.00 60.65 59.41 1fff s ILE 72 Cb 0.03 -0.50 0.00 0.00 0.13 0.00 0.00 42.46 42.11 1fff s ILE 72 CO -0.09 0.06 0.00 0.61 -1.91 0.00 0.00 174.94 173.61 1fff n GLY 73 N 4.57 -0.60 3.69 1.50 0.00 -0.47 -4.88 105.19 109.01 1fff n GLY 73 Ca -0.19 -0.61 -0.42 0.00 0.00 0.00 0.00 46.02 44.79 1fff n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1fff s THR 74 N -3.00 4.55 -0.07 2.61 2.01 -1.26 0.21 115.64 120.68 1fff s THR 74 Ca 0.00 1.83 0.04 0.00 0.31 0.00 0.00 61.69 63.87 1fff s THR 74 Cb 0.00 -4.18 0.00 0.00 0.01 0.00 0.00 72.50 68.33 1fff s THR 74 CO 0.00 0.04 -0.19 -0.69 -0.69 0.00 0.00 174.62 173.09 1fff s VAL 75 N 1.83 1.65 -0.19 3.82 1.01 0.18 -4.42 120.40 124.28 1fff s VAL 75 Ca 0.52 -0.80 -0.08 0.00 0.00 0.00 0.00 61.98 61.63 1fff s VAL 75 Cb -0.22 -1.43 -0.04 0.00 0.00 0.00 0.00 36.38 34.69 1fff s VAL 75 CO 0.22 0.47 0.07 -0.76 0.00 0.00 0.00 175.10 175.10 1fff s LEU 76 N 0.29 3.83 -0.15 3.92 1.43 -0.04 -0.69 118.68 127.26 1fff s LEU 76 Ca -0.12 0.07 -0.00 0.00 -1.03 0.00 0.00 54.13 53.05 1fff s LEU 76 Cb -0.15 -1.98 -0.01 0.00 0.03 0.00 0.00 46.19 44.08 1fff s LEU 76 CO 0.05 0.16 -0.13 -0.69 0.23 0.00 0.00 176.35 175.97 1fff s VAL 77 N 0.48 2.93 -0.00 -1.59 1.01 -0.18 0.19 120.40 123.24 1fff s VAL 77 Ca 0.04 -0.69 -0.06 0.00 0.00 0.00 0.00 61.98 61.27 1fff s VAL 77 Cb -0.13 -2.25 0.02 0.00 0.00 0.00 0.00 36.38 34.03 1fff s VAL 77 CO 0.01 0.51 0.27 0.61 0.00 0.00 0.00 175.10 176.49 1fff n GLY 78 N 3.92 0.60 2.48 4.51 0.00 -0.86 -0.75 105.19 115.09 1fff n GLY 78 Ca -0.19 -0.89 -0.13 0.00 0.00 0.00 0.00 46.02 44.81 1fff n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1fff n PRO 79 N -0.19 1.47 -3.10 1.61 -0.04 -1.26 -1.97 135.00 131.52 1fff n PRO 79 Ca 0.01 -0.97 -0.38 0.00 -0.04 0.00 0.00 63.50 62.12 1fff n PRO 79 Cb 0.12 -2.11 -0.06 0.00 -0.04 0.00 0.00 33.50 31.41 1fff n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1fff s THR 80 N 2.89 4.54 0.25 0.52 -1.32 -1.26 -4.98 115.64 116.27 1fff s THR 80 Ca 0.34 1.40 -0.05 0.00 -1.21 0.00 0.00 61.69 62.17 1fff s THR 80 Cb 0.12 -3.95 0.19 0.00 -1.51 0.00 0.00 72.50 67.35 1fff s THR 80 CO -0.02 0.36 1.84 -0.65 -2.21 0.00 0.00 174.62 173.95 1fff h PRO 81 N 3.88 1.11 -4.32 7.08 0.11 -1.98 -3.44 132.00 134.44 1fff h PRO 81 Ca -0.48 -0.17 -0.18 0.00 0.11 0.00 0.00 66.00 65.29 1fff h PRO 81 Cb 1.20 -0.20 -0.17 0.00 0.11 0.00 0.00 31.00 31.94 1fff h PRO 81 CO 0.65 0.86 -0.70 0.14 -0.21 0.00 0.00 178.00 178.75 1fff s VAL 82 N -5.60 0.35 0.03 3.15 -7.23 -1.26 -5.07 120.40 104.76 1fff s VAL 82 Ca -0.12 -1.49 -0.30 0.00 -1.81 0.00 0.00 61.98 58.26 1fff s VAL 82 Cb 0.16 -1.09 -0.05 0.00 0.56 0.00 0.00 36.38 35.96 1fff s VAL 82 CO 0.82 -0.75 1.27 0.20 -0.31 0.00 0.00 175.10 176.34 1fff s ASN 83 N -2.36 6.99 -0.16 4.85 0.01 -1.26 -4.72 114.94 118.28 1fff s ASN 83 Ca -0.01 2.03 0.02 0.00 -0.71 0.00 0.00 52.86 54.19 1fff s ASN 83 Cb -0.00 -2.57 0.02 0.00 0.41 0.00 0.00 41.25 39.10 1fff s ASN 83 CO -0.05 -0.58 -0.21 -0.63 -1.51 0.00 0.00 177.10 174.13 1fff s ILE 84 N 1.65 2.07 -0.38 0.60 1.01 0.56 -0.02 121.20 126.70 1fff s ILE 84 Ca 0.60 -0.95 -0.15 0.00 0.00 0.00 0.00 60.65 60.14 1fff s ILE 84 Cb -0.30 -1.85 0.00 0.00 0.01 0.00 0.00 42.46 40.33 1fff s ILE 84 CO 0.27 0.54 0.36 -0.63 0.00 0.00 0.00 174.94 175.48 1fff s ILE 85 N 1.09 5.17 0.62 2.92 -1.09 -0.37 -0.85 121.20 128.69 1fff s ILE 85 Ca -0.00 -0.23 0.02 0.00 -2.23 0.00 0.00 60.65 58.21 1fff s ILE 85 Cb -0.14 -3.89 0.12 0.00 -1.58 0.00 0.00 42.46 36.96 1fff s ILE 85 CO -0.08 -0.22 0.85 0.61 -1.23 0.00 0.00 174.94 174.86 1fff n GLY 86 N 5.06 0.95 0.33 6.18 0.00 -1.10 -1.55 105.19 115.06 1fff n GLY 86 Ca -0.09 -2.07 0.15 0.00 0.00 0.00 0.00 46.02 44.01 1fff n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1fff h ARG 87 N 0.00 0.00 -0.07 1.61 3.08 -1.18 -0.58 114.38 117.24 1fff h ARG 87 Ca -0.28 0.00 0.01 0.00 0.07 0.00 0.00 59.98 59.78 1fff h ARG 87 Cb 1.09 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 31.13 1fff h ARG 87 CO 0.32 0.00 0.05 -2.95 -1.07 0.00 0.00 179.97 176.32 1fff h ASN 88 N 0.00 0.03 0.00 7.04 -1.07 -1.82 -1.99 115.58 117.77 1fff h ASN 88 Ca 0.15 -0.00 -0.29 0.00 0.07 0.00 0.00 56.30 56.22 1fff h ASN 88 Cb 0.59 -0.01 -0.06 0.00 -2.07 0.00 0.00 38.32 36.78 1fff h ASN 88 CO -0.00 0.02 -2.10 0.18 0.07 0.00 0.00 177.43 175.60 1fff n LEU 89 N -4.52 0.10 -0.18 6.14 4.77 -0.71 -4.36 117.00 118.24 1fff n LEU 89 Ca -0.01 -0.00 0.01 0.00 -0.03 0.00 0.00 56.01 55.98 1fff n LEU 89 Cb 0.14 0.36 0.28 0.00 -2.33 0.00 0.00 43.42 41.86 1fff n LEU 89 CO 0.34 0.41 1.23 -0.07 -1.33 0.00 0.00 177.39 177.97 1fff h LEU 90 N 0.00 0.79 -1.15 2.23 3.38 -0.96 -0.53 115.31 119.08 1fff h LEU 90 Ca -0.43 -0.02 -0.08 0.00 0.09 0.00 0.00 57.88 57.43 1fff h LEU 90 Cb 1.98 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 42.52 1fff h LEU 90 CO 0.02 0.57 -0.34 0.71 0.09 0.00 0.00 178.44 179.49 1fff h THR 91 N 0.94 1.27 -0.06 0.22 1.35 -1.59 -1.34 112.91 113.71 1fff h THR 91 Ca 0.26 -1.29 -0.12 0.00 -0.55 0.00 0.00 66.41 64.71 1fff h THR 91 Cb -0.09 1.60 -0.01 0.00 -1.73 0.00 0.00 68.15 67.92 1fff h THR 91 CO -0.06 0.38 -0.50 1.56 -0.25 0.00 0.00 175.52 176.65 1fff h GLN 92 N 0.12 0.15 -0.40 4.72 4.20 -1.30 -2.87 115.11 119.73 1fff h GLN 92 Ca 0.01 -0.08 0.00 0.00 0.06 0.00 0.00 58.65 58.64 1fff h GLN 92 Cb 0.67 0.01 0.00 0.00 0.30 0.00 0.00 27.48 28.46 1fff h GLN 92 CO 0.05 0.62 0.00 0.44 -0.67 0.00 0.00 178.83 179.27 1fff n ILE 93 N -3.94 0.52 -1.72 2.54 -5.35 -1.01 -4.95 119.36 105.45 1fff n ILE 93 Ca -0.02 -0.62 -0.07 0.00 -0.27 0.00 0.00 62.75 61.77 1fff n ILE 93 Cb 0.54 0.50 -0.02 0.00 -1.74 0.00 0.00 39.64 38.92 1fff n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1fff n GLY 94 N 1.32 0.45 3.76 3.28 0.00 -1.08 -5.01 105.19 107.91 1fff n GLY 94 Ca 0.18 -0.65 -0.40 0.00 0.00 0.00 0.00 46.02 45.14 1fff n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1fff s ALA 95 N -2.31 3.43 0.08 4.61 0.00 -0.52 -5.03 121.76 122.01 1fff s ALA 95 Ca 0.00 0.99 0.00 0.00 0.00 0.00 0.00 51.96 52.95 1fff s ALA 95 Cb 0.00 -3.36 -0.04 0.00 0.00 0.00 0.00 23.12 19.71 1fff s ALA 95 CO 0.00 -0.28 -0.03 0.95 0.00 0.00 0.00 175.76 176.39 1fff s THR 96 N -1.16 0.38 -0.17 0.00 -4.23 -1.26 -4.73 115.64 104.48 1fff s THR 96 Ca 0.46 -1.87 -0.05 0.00 -1.18 0.00 0.00 61.69 59.05 1fff s THR 96 Cb -0.34 -1.64 -0.03 0.00 1.34 0.00 0.00 72.50 71.83 1fff s THR 96 CO 0.44 -0.89 0.01 -0.22 -0.54 0.00 0.00 174.62 173.41 1fff s LEU 97 N -2.98 3.48 -0.04 4.79 2.96 -1.26 -5.09 118.68 120.54 1fff s LEU 97 Ca 0.11 -0.06 0.03 0.00 -0.22 0.00 0.00 54.13 53.99 1fff s LEU 97 Cb 0.07 -1.86 0.00 0.00 0.50 0.00 0.00 46.19 44.90 1fff s LEU 97 CO -0.07 0.16 -0.12 0.20 -1.32 0.00 0.00 176.35 175.20 1fff s ASN 98 N 0.46 1.56 0.00 3.68 -0.87 -1.26 -5.30 114.94 113.21 1fff s ASN 98 Ca -0.01 -0.25 0.00 0.00 -1.57 0.00 0.00 52.86 51.03 1fff s ASN 98 Cb -0.14 -0.49 0.00 0.00 -0.02 0.00 0.00 41.25 40.60 1fff s ASN 98 CO 0.02 0.08 0.00 2.22 -2.57 0.00 0.00 177.10 176.85