#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1frr s TYR 2 N 0.00 -0.10 -0.11 0.00 2.02 0.21 -4.75 117.35 114.62 1frr s TYR 2 Ca 0.00 0.42 -0.29 0.00 -0.37 0.00 0.00 57.07 56.82 1frr s TYR 2 Cb 0.00 -0.21 -0.03 0.00 -0.40 0.00 0.00 41.96 41.32 1frr s TYR 2 CO 0.00 -0.18 1.40 0.21 -1.57 0.00 0.00 175.55 175.41 1frr s LYS 3 N 1.57 4.23 -0.11 -0.62 2.20 -1.26 0.02 119.74 125.76 1frr s LYS 3 Ca -0.04 1.86 0.02 0.00 -0.36 0.00 0.00 55.97 57.45 1frr s LYS 3 Cb -0.12 -3.81 0.01 0.00 -1.51 0.00 0.00 37.83 32.40 1frr s LYS 3 CO -0.05 -0.73 -0.17 0.99 -0.36 0.00 0.00 175.35 175.04 1frr s THR 4 N 3.51 1.61 -0.22 3.43 2.01 -0.04 -1.17 115.64 124.77 1frr s THR 4 Ca 0.62 -0.72 -0.08 0.00 0.31 0.00 0.00 61.69 61.82 1frr s THR 4 Cb -0.26 -1.45 -0.04 0.00 0.01 0.00 0.00 72.50 70.76 1frr s THR 4 CO 0.21 0.46 0.08 -0.69 -0.69 0.00 0.00 174.62 173.99 1frr s VAL 5 N 0.87 4.71 -0.25 3.82 1.01 -0.20 -0.67 120.40 129.67 1frr s VAL 5 Ca -0.09 -0.05 -0.12 0.00 0.00 0.00 0.00 61.98 61.73 1frr s VAL 5 Cb -0.15 -3.16 -0.05 0.00 0.00 0.00 0.00 36.38 33.01 1frr s VAL 5 CO -0.00 0.39 0.21 -0.76 0.00 0.00 0.00 175.10 174.94 1frr s LEU 6 N 0.98 4.09 -0.53 3.92 1.43 0.05 -0.35 118.68 128.26 1frr s LEU 6 Ca 0.05 0.13 -0.14 0.00 -1.03 0.00 0.00 54.13 53.13 1frr s LEU 6 Cb -0.14 -2.18 0.13 0.00 0.03 0.00 0.00 46.19 44.03 1frr s LEU 6 CO 0.03 -0.00 0.47 -0.54 0.23 0.00 0.00 176.35 176.53 1frr s LYS 7 N 1.37 2.87 0.43 1.70 1.02 0.42 -1.21 119.74 126.34 1frr s LYS 7 Ca 0.09 -1.74 0.07 0.00 0.02 0.00 0.00 55.97 54.42 1frr s LYS 7 Cb -0.15 -4.21 -0.02 0.00 -0.52 0.00 0.00 37.83 32.93 1frr s LYS 7 CO 0.07 -1.30 0.35 0.95 -0.92 0.00 0.00 175.35 174.51 1frr s THR 8 N 1.52 2.52 -1.55 2.17 -4.23 -0.70 -1.47 115.64 113.90 1frr s THR 8 Ca 0.04 -1.41 0.19 0.00 -1.18 0.00 0.00 61.69 59.33 1frr s THR 8 Cb -0.29 -2.92 0.37 0.00 1.34 0.00 0.00 72.50 71.00 1frr s THR 8 CO 0.02 0.00 1.56 -2.65 -0.54 0.00 0.00 174.62 173.01 1frr n PRO 9 N -1.52 0.34 -0.02 3.99 -0.02 -1.26 -2.35 135.00 134.16 1frr n PRO 9 Ca 0.03 0.09 0.05 0.00 -2.02 0.00 0.00 63.50 61.64 1frr n PRO 9 Cb 0.62 -1.50 0.05 0.00 -0.02 0.00 0.00 33.50 32.66 1frr n PRO 9 CO 0.00 0.00 0.00 0.43 1.98 0.00 0.00 175.50 177.91 1frr n SER 10 N -1.22 1.96 0.00 2.55 7.64 -1.26 -5.09 113.62 118.20 1frr n SER 10 Ca 0.10 -1.49 0.00 0.00 1.01 0.00 0.00 58.87 58.49 1frr n SER 10 Cb 0.13 -0.02 0.00 0.00 -1.01 0.00 0.00 64.21 63.31 1frr n SER 10 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1frr n GLY 11 N 0.56 2.55 3.73 0.23 0.00 -0.99 -5.06 105.19 106.21 1frr n GLY 11 Ca 0.06 -1.85 -0.37 0.00 0.00 0.00 0.00 46.02 43.87 1frr n GLY 11 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1frr s GLU 12 N -1.73 4.26 -0.09 1.61 2.02 -1.26 -1.71 118.70 121.79 1frr s GLU 12 Ca 0.00 0.14 0.03 0.00 0.02 0.00 0.00 54.97 55.16 1frr s GLU 12 Cb 0.00 -3.42 0.01 0.00 0.10 0.00 0.00 34.13 30.81 1frr s GLU 12 CO 0.00 0.23 -0.19 -0.06 0.02 0.00 0.00 175.26 175.26 1frr s PHE 13 N 0.47 2.17 -0.11 1.61 0.08 -0.35 -4.96 117.98 116.89 1frr s PHE 13 Ca 0.18 -0.91 -0.05 0.00 0.12 0.00 0.00 56.93 56.27 1frr s PHE 13 Cb -0.13 -1.49 -0.04 0.00 -0.57 0.00 0.00 43.02 40.79 1frr s PHE 13 CO 0.05 -0.40 0.10 0.99 -0.10 0.00 0.00 175.22 175.85 1frr s THR 14 N 0.56 5.15 0.06 0.64 2.01 -1.26 -0.77 115.64 122.03 1frr s THR 14 Ca -0.15 0.07 -0.05 0.00 0.31 0.00 0.00 61.69 61.87 1frr s THR 14 Cb -0.17 -3.22 -0.02 0.00 0.01 0.00 0.00 72.50 69.10 1frr s THR 14 CO 0.05 0.61 0.09 -1.48 -0.69 0.00 0.00 174.62 173.20 1frr s LEU 15 N -0.97 1.90 -0.33 4.42 2.34 0.15 -4.98 118.68 121.21 1frr s LEU 15 Ca 0.14 -0.76 -0.13 0.00 0.06 0.00 0.00 54.13 53.45 1frr s LEU 15 Cb -0.12 0.63 -0.02 0.00 -0.56 0.00 0.00 46.19 46.13 1frr s LEU 15 CO 0.03 -0.64 0.23 -0.62 -1.06 0.00 0.00 176.35 174.30 1frr s ASP 16 N -2.75 6.03 -0.36 1.48 -1.08 -1.26 -0.86 116.67 117.88 1frr s ASP 16 Ca 0.04 -0.39 -0.13 0.00 -0.52 0.00 0.00 52.55 51.55 1frr s ASP 16 Cb 0.05 -2.13 0.00 0.00 -1.46 0.00 0.00 42.92 39.38 1frr s ASP 16 CO -0.09 -0.22 0.24 -0.69 0.52 0.00 0.00 175.17 174.93 1frr s VAL 17 N 1.72 5.09 0.81 1.11 1.01 0.10 -4.77 120.40 125.48 1frr s VAL 17 Ca 0.06 -0.47 -0.11 0.00 0.00 0.00 0.00 61.98 61.46 1frr s VAL 17 Cb -0.17 -3.71 0.09 0.00 0.00 0.00 0.00 36.38 32.58 1frr s VAL 17 CO 0.10 -0.13 1.13 -2.16 0.00 0.00 0.00 175.10 174.05 1frr s PRO 18 N 1.67 1.79 0.35 2.72 0.04 -1.26 0.66 135.00 140.97 1frr s PRO 18 Ca 0.05 1.41 -0.27 0.00 0.04 0.00 0.00 61.00 62.23 1frr s PRO 18 Cb -0.18 -1.83 -0.12 0.00 0.04 0.00 0.00 34.50 32.41 1frr s PRO 18 CO 0.09 -2.03 1.12 -1.91 0.04 0.00 0.00 177.00 174.31 1frr n GLU 19 N -3.62 1.65 -0.76 4.56 4.07 -1.26 -1.92 120.64 123.35 1frr n GLU 19 Ca 0.11 0.58 0.00 0.00 -0.06 0.00 0.00 57.16 57.79 1frr n GLU 19 Cb 0.52 -2.09 0.00 0.00 -0.06 0.00 0.00 31.44 29.81 1frr n GLU 19 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1frr n GLY 20 N 1.03 0.74 3.82 8.31 0.00 -1.26 -4.87 105.19 112.96 1frr n GLY 20 Ca 0.08 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.72 1frr n GLY 20 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1frr s THR 21 N -2.90 5.22 0.63 2.61 2.01 -0.81 -5.03 115.64 117.36 1frr s THR 21 Ca 0.00 0.62 -0.14 0.00 0.31 0.00 0.00 61.69 62.48 1frr s THR 21 Cb 0.00 -3.62 -0.02 0.00 0.01 0.00 0.00 72.50 68.87 1frr s THR 21 CO 0.00 0.53 1.05 0.42 -0.69 0.00 0.00 174.62 175.93 1frr s THR 22 N -0.62 3.97 0.19 -0.82 -4.23 -1.26 -4.45 115.64 108.42 1frr s THR 22 Ca 0.20 0.81 -0.13 0.00 -1.18 0.00 0.00 61.69 61.40 1frr s THR 22 Cb -0.15 -3.43 0.10 0.00 1.34 0.00 0.00 72.50 70.37 1frr s THR 22 CO 0.09 -0.67 1.73 0.40 -0.54 0.00 0.00 174.62 175.63 1frr h ILE 23 N 0.03 0.76 -0.40 2.99 2.04 -1.29 -2.07 117.51 119.57 1frr h ILE 23 Ca -0.46 -0.09 -0.05 0.00 1.00 0.00 0.00 64.86 65.26 1frr h ILE 23 Cb 1.21 0.46 -0.02 0.00 -0.74 0.00 0.00 36.82 37.74 1frr h ILE 23 CO 0.58 0.05 0.07 0.25 0.00 0.00 0.00 178.15 179.10 1frr h LEU 24 N 0.28 0.62 -0.15 1.44 5.85 -1.68 -1.56 115.31 120.11 1frr h LEU 24 Ca 0.25 -0.26 0.02 0.00 0.84 0.00 0.00 57.88 58.73 1frr h LEU 24 Cb 0.31 -0.17 -0.02 0.00 0.37 0.00 0.00 40.66 41.15 1frr h LEU 24 CO -0.30 0.72 0.00 0.44 -0.34 0.00 0.00 178.44 178.97 1frr h ASP 25 N 0.50 -0.05 -0.35 1.25 3.32 -1.82 -1.50 116.42 117.76 1frr h ASP 25 Ca 0.12 0.03 -0.01 0.00 0.02 0.00 0.00 57.03 57.19 1frr h ASP 25 Cb 0.36 0.05 -0.02 0.00 0.22 0.00 0.00 39.33 39.95 1frr h ASP 25 CO 0.01 -0.00 0.18 0.00 -1.72 0.00 0.00 179.24 177.71 1frr h ALA 26 N 1.12 0.45 -0.28 3.45 0.00 -1.34 -1.97 119.26 120.70 1frr h ALA 26 Ca 0.07 -0.09 0.06 0.00 0.00 0.00 0.00 54.91 54.95 1frr h ALA 26 Cb 0.08 -0.14 -0.06 0.00 0.00 0.00 0.00 17.79 17.67 1frr h ALA 26 CO -0.11 -0.00 -0.10 0.00 0.00 0.00 0.00 179.25 179.04 1frr h ALA 27 N 1.04 0.15 -1.00 0.00 0.00 -0.98 -1.15 119.26 117.32 1frr h ALA 27 Ca 0.12 0.11 0.03 0.00 0.00 0.00 0.00 54.91 55.17 1frr h ALA 27 Cb 0.09 0.26 -0.06 0.00 0.00 0.00 0.00 17.79 18.08 1frr h ALA 27 CO -0.02 -0.49 0.65 0.93 0.00 0.00 0.00 179.25 180.32 1frr h GLU 28 N -0.04 1.24 -0.56 0.00 5.08 -1.18 0.28 114.58 119.39 1frr h GLU 28 Ca 0.14 -0.07 -0.10 0.00 -1.00 0.00 0.00 59.36 58.33 1frr h GLU 28 Cb 0.25 -0.28 -0.02 0.00 0.50 0.00 0.00 28.75 29.20 1frr h GLU 28 CO -0.31 0.82 -0.03 0.93 -1.00 0.00 0.00 179.01 179.42 1frr h GLU 29 N 1.28 1.00 0.00 2.33 5.08 -0.92 -2.01 114.58 121.34 1frr h GLU 29 Ca 0.39 -0.32 0.00 0.00 -1.00 0.00 0.00 59.36 58.43 1frr h GLU 29 Cb -0.03 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.13 1frr h GLU 29 CO -0.11 1.00 0.00 0.00 -1.00 0.00 0.00 179.01 178.90 1frr h ALA 30 N 1.04 1.00 0.00 3.43 0.00 -0.58 -3.46 119.26 120.69 1frr h ALA 30 Ca 0.16 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.07 1frr h ALA 30 Cb 0.57 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.36 1frr h ALA 30 CO 0.03 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.69 1frr n GLY 31 N 0.21 1.15 3.80 0.00 0.00 -0.47 -5.08 105.19 104.79 1frr n GLY 31 Ca 0.02 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.76 1frr n GLY 31 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1frr s TYR 32 N -2.00 3.18 -0.33 1.61 2.02 -0.04 -5.01 117.35 116.79 1frr s TYR 32 Ca 0.00 0.03 -0.06 0.00 -0.37 0.00 0.00 57.07 56.67 1frr s TYR 32 Cb 0.00 -1.56 0.04 0.00 -0.40 0.00 0.00 41.96 40.04 1frr s TYR 32 CO 0.00 0.52 0.09 -0.51 -1.57 0.00 0.00 175.55 174.08 1frr s ASP 33 N -2.86 5.24 0.12 2.29 1.01 -1.26 -3.83 116.67 117.38 1frr s ASP 33 Ca 0.31 -1.10 0.11 0.00 0.71 0.00 0.00 52.55 52.58 1frr s ASP 33 Cb -0.11 -1.85 -0.04 0.00 1.01 0.00 0.00 42.92 41.93 1frr s ASP 33 CO 0.23 -0.30 -0.27 -0.76 0.21 0.00 0.00 175.17 174.28 1frr s LEU 34 N 1.40 2.33 0.52 1.23 1.43 -1.26 -5.09 118.68 119.24 1frr s LEU 34 Ca -0.01 -0.73 -0.21 0.00 -1.03 0.00 0.00 54.13 52.14 1frr s LEU 34 Cb -0.19 -1.24 -0.06 0.00 0.03 0.00 0.00 46.19 44.73 1frr s LEU 34 CO 0.02 0.18 1.23 -2.16 0.23 0.00 0.00 176.35 175.86 1frr s PRO 35 N -2.01 3.35 -0.09 1.29 0.04 -1.26 -5.04 135.00 131.28 1frr s PRO 35 Ca 0.14 1.92 -0.32 0.00 0.04 0.00 0.00 61.00 62.78 1frr s PRO 35 Cb -0.10 -2.22 0.12 0.00 0.04 0.00 0.00 34.50 32.34 1frr s PRO 35 CO 0.06 -0.93 1.16 -0.59 0.04 0.00 0.00 177.00 176.75 1frr s PHE 36 N -1.49 -0.14 0.00 0.56 -0.71 -1.26 -3.95 117.98 110.99 1frr s PHE 36 Ca 0.70 0.04 0.00 0.00 -1.04 0.00 0.00 56.93 56.63 1frr s PHE 36 Cb -0.32 0.54 0.00 0.00 -1.21 0.00 0.00 43.02 42.02 1frr s PHE 36 CO 0.38 -0.32 0.00 -1.13 -1.34 0.00 0.00 175.22 172.81 1frr n SER 37 N -0.25 0.00 -0.07 1.98 3.41 -1.26 -4.94 113.62 112.49 1frr n SER 37 Ca -0.04 0.00 0.01 0.00 -0.26 0.00 0.00 58.87 58.58 1frr n SER 37 Cb 0.60 0.00 0.31 0.00 -0.26 0.00 0.00 64.21 64.86 1frr n SER 37 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1frr n ARG 39 N -4.37 -1.47 0.00 0.00 1.74 -1.26 -4.81 116.66 106.48 1frr n ARG 39 Ca 0.04 1.20 0.00 0.00 -0.77 0.00 0.00 57.85 58.32 1frr n ARG 39 Cb 0.14 -5.62 0.00 0.00 -1.02 0.00 0.00 32.46 25.96 1frr n ARG 39 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1frr n ALA 40 N 0.90 1.88 -1.65 7.54 0.00 -1.26 -4.85 120.51 123.07 1frr n ALA 40 Ca -0.21 -0.59 -0.06 0.00 0.00 0.00 0.00 53.44 52.57 1frr n ALA 40 Cb 0.68 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 20.12 1frr n ALA 40 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1frr n GLY 41 N -0.16 0.47 0.39 0.00 0.00 -1.26 -4.82 105.19 99.81 1frr n GLY 41 Ca 0.00 -0.72 0.08 0.00 0.00 0.00 0.00 46.02 45.38 1frr n GLY 41 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1frr n ALA 42 N -0.12 2.84 -3.40 4.61 0.00 -1.26 -0.57 120.51 122.62 1frr n ALA 42 Ca -0.06 -2.79 -0.04 0.00 0.00 0.00 0.00 53.44 50.55 1frr n ALA 42 Cb 0.38 -0.45 -0.01 0.00 0.00 0.00 0.00 19.45 19.38 1frr n ALA 42 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1frr n SER 44 N -1.70 2.59 -0.31 0.00 3.41 -1.26 -4.77 113.62 111.59 1frr n SER 44 Ca -0.01 -2.50 0.02 0.00 -0.26 0.00 0.00 58.87 56.12 1frr n SER 44 Cb 0.24 -0.26 0.15 0.00 -0.26 0.00 0.00 64.21 64.08 1frr n SER 44 CO 0.00 0.00 0.00 0.28 -0.16 0.00 0.00 175.04 175.16 1frr h SER 45 N 0.67 0.79 -0.39 4.04 0.02 -1.95 -2.75 113.55 113.98 1frr h SER 45 Ca 0.00 0.03 -0.01 0.00 -0.84 0.00 0.00 61.79 60.97 1frr h SER 45 Cb 0.85 -0.13 -0.01 0.00 0.14 0.00 0.00 62.40 63.25 1frr h SER 45 CO 0.04 0.48 0.01 0.00 -1.14 0.00 0.00 176.83 176.22 1frr n LEU 47 N 0.39 4.25 -4.22 0.00 7.94 -1.04 -2.71 117.00 121.61 1frr n LEU 47 Ca 0.19 1.15 -0.18 0.00 -1.11 0.00 0.00 56.01 56.07 1frr n LEU 47 Cb 0.90 -1.58 -0.07 0.00 0.53 0.00 0.00 43.42 43.20 1frr n LEU 47 CO 0.22 0.07 -0.04 -0.83 -1.11 0.00 0.00 177.39 175.70 1frr s GLY 48 N 0.41 2.03 -0.06 -3.96 0.00 -0.67 -1.84 107.32 103.23 1frr s GLY 48 Ca 0.63 -1.89 -0.00 0.00 0.00 0.00 0.00 44.72 43.47 1frr s GLY 48 CO 0.50 -1.32 -0.03 1.25 0.00 0.00 0.00 173.10 173.50 1frr s LYS 49 N -3.36 0.81 -0.14 2.90 2.20 0.30 -1.36 119.74 121.09 1frr s LYS 49 Ca 0.38 -0.03 -0.29 0.00 -0.36 0.00 0.00 55.97 55.66 1frr s LYS 49 Cb 0.02 -0.97 -0.01 0.00 -1.51 0.00 0.00 37.83 35.36 1frr s LYS 49 CO 0.25 -0.19 1.13 0.08 -0.36 0.00 0.00 175.35 176.25 1frr s VAL 50 N 1.42 4.50 -0.11 4.02 1.01 0.15 0.13 120.40 131.52 1frr s VAL 50 Ca -0.03 1.80 0.13 0.00 0.00 0.00 0.00 61.98 63.89 1frr s VAL 50 Cb -0.13 -4.16 -0.24 0.00 0.00 0.00 0.00 36.38 31.85 1frr s VAL 50 CO -0.03 -0.07 0.41 0.52 0.00 0.00 0.00 175.10 175.92 1frr n VAL 51 N 4.94 1.53 -3.56 2.92 0.31 0.54 -4.72 118.33 120.30 1frr n VAL 51 Ca 0.11 -0.81 -0.17 0.00 -0.01 0.00 0.00 64.34 63.47 1frr n VAL 51 Cb 0.46 -0.87 -0.06 0.00 -0.91 0.00 0.00 33.84 32.46 1frr n VAL 51 CO 0.00 0.00 0.00 -0.94 -1.32 0.00 0.00 176.83 174.57 1frr s SER 52 N -5.93 -0.62 0.00 4.52 1.04 -1.20 -4.98 113.70 106.53 1frr s SER 52 Ca -0.08 0.76 0.00 0.00 0.48 0.00 0.00 55.95 57.11 1frr s SER 52 Cb 0.07 0.65 0.00 0.00 0.10 0.00 0.00 66.02 66.84 1frr s SER 52 CO 0.82 -0.54 0.00 0.61 0.98 0.00 0.00 173.24 175.11 1frr n GLY 53 N 1.22 -2.84 3.11 7.32 0.00 -1.26 -2.63 105.19 110.10 1frr n GLY 53 Ca -0.18 -1.94 -0.08 0.00 0.00 0.00 0.00 46.02 43.82 1frr n GLY 53 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1frr s SER 54 N -2.23 0.31 0.15 1.61 1.04 -1.26 -5.03 113.70 108.28 1frr s SER 54 Ca 0.00 -0.75 0.02 0.00 0.48 0.00 0.00 55.95 55.70 1frr s SER 54 Cb 0.00 0.22 -0.04 0.00 0.10 0.00 0.00 66.02 66.30 1frr s SER 54 CO 0.00 -0.57 -0.03 0.68 0.98 0.00 0.00 173.24 174.30 1frr s VAL 55 N -3.29 0.72 -0.39 5.02 -7.23 -1.26 -0.99 120.40 112.98 1frr s VAL 55 Ca 0.01 -1.97 -0.07 0.00 -1.81 0.00 0.00 61.98 58.14 1frr s VAL 55 Cb 0.03 -1.95 0.08 0.00 0.56 0.00 0.00 36.38 35.09 1frr s VAL 55 CO -0.08 -0.63 0.20 -0.62 -0.31 0.00 0.00 175.10 173.67 1frr s ASP 56 N -3.13 5.46 -0.27 4.85 2.15 0.76 -4.88 116.67 121.61 1frr s ASP 56 Ca 0.19 -1.52 0.08 0.00 0.43 0.00 0.00 52.55 51.74 1frr s ASP 56 Cb 0.05 -1.92 0.45 0.00 -0.30 0.00 0.00 42.92 41.20 1frr s ASP 56 CO 0.01 -0.48 1.20 -1.84 -0.17 0.00 0.00 175.17 173.89 1frr n GLU 57 N 4.82 2.96 0.30 4.34 0.28 -1.26 -1.50 120.64 130.58 1frr n GLU 57 Ca -0.09 -3.89 0.16 0.00 -0.16 0.00 0.00 57.16 53.18 1frr n GLU 57 Cb 0.43 -2.07 0.94 0.00 1.43 0.00 0.00 31.44 32.17 1frr n GLU 57 CO 0.00 0.00 0.00 0.66 -0.16 0.00 0.00 177.13 177.63 1frr h SER 58 N 1.80 0.00 0.87 -1.84 4.64 -1.91 -1.58 113.55 115.53 1frr h SER 58 Ca 0.25 0.00 -0.04 0.00 -0.47 0.00 0.00 61.79 61.54 1frr h SER 58 Cb 1.37 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.45 1frr h SER 58 CO 0.52 0.01 -0.17 -0.33 -0.87 0.00 0.00 176.83 175.99 1frr h GLU 59 N 0.00 0.00 -6.93 4.77 5.08 -1.87 -3.44 114.58 112.19 1frr h GLU 59 Ca -0.00 0.00 -0.52 0.00 -1.00 0.00 0.00 59.36 57.84 1frr h GLU 59 Cb 0.03 0.00 0.08 0.00 0.50 0.00 0.00 28.75 29.35 1frr h GLU 59 CO 0.00 0.17 0.62 0.20 -1.00 0.00 0.00 179.01 179.00 1frr s GLY 60 N -4.25 2.94 0.00 -3.84 0.00 -0.59 -4.79 107.32 96.79 1frr s GLY 60 Ca 0.00 1.24 0.00 0.00 0.00 0.00 0.00 44.72 45.96 1frr s GLY 60 CO 0.61 1.85 0.05 -1.14 0.00 0.00 0.00 173.10 174.47 1frr n SER 61 N 0.33 0.11 -0.01 1.64 3.41 0.27 -4.92 113.62 114.45 1frr n SER 61 Ca 0.03 -0.41 -0.17 0.00 -0.26 0.00 0.00 58.87 58.06 1frr n SER 61 Cb 0.43 0.39 -0.10 0.00 -0.26 0.00 0.00 64.21 64.67 1frr n SER 61 CO 0.00 0.00 0.00 0.15 -0.16 0.00 0.00 175.04 175.03 1frr h PHE 62 N 0.00 0.71 -4.03 7.33 3.57 -1.79 -3.47 116.94 119.27 1frr h PHE 62 Ca 0.00 -0.35 -0.45 0.00 3.53 0.00 0.00 57.97 60.71 1frr h PHE 62 Cb 0.05 -0.10 -0.02 0.00 2.79 0.00 0.00 35.95 38.68 1frr h PHE 62 CO 0.00 1.15 0.34 -0.51 -2.23 0.00 0.00 178.31 177.06 1frr s LEU 63 N -8.44 4.02 0.55 0.59 1.43 -1.26 -5.01 118.68 110.55 1frr s LEU 63 Ca -0.13 1.74 -0.03 0.00 -1.03 0.00 0.00 54.13 54.68 1frr s LEU 63 Cb 0.05 -4.43 0.01 0.00 0.03 0.00 0.00 46.19 41.85 1frr s LEU 63 CO 0.84 -0.33 0.82 1.51 0.23 0.00 0.00 176.35 179.41 1frr s ASP 64 N -2.05 5.55 0.22 2.29 -4.77 -1.26 -4.89 116.67 111.76 1frr s ASP 64 Ca 0.60 0.44 -0.07 0.00 -3.30 0.00 0.00 52.55 50.21 1frr s ASP 64 Cb -0.11 -1.46 0.34 0.00 -1.09 0.00 0.00 42.92 40.59 1frr s ASP 64 CO 0.16 -1.01 1.76 0.44 0.70 0.00 0.00 175.17 177.22 1frr h ASP 65 N 0.01 0.35 -0.66 2.11 3.32 -1.99 -1.35 116.42 118.21 1frr h ASP 65 Ca -0.45 0.07 0.00 0.00 0.02 0.00 0.00 57.03 56.68 1frr h ASP 65 Cb 1.27 0.03 -0.03 0.00 0.22 0.00 0.00 39.33 40.81 1frr h ASP 65 CO 0.58 0.19 0.43 1.23 -1.72 0.00 0.00 179.24 179.95 1frr h GLY 66 N 0.51 0.94 0.92 2.75 0.00 -1.98 -0.25 103.07 105.96 1frr h GLY 66 Ca 0.35 -0.36 -0.05 0.00 0.00 0.00 0.00 47.33 47.26 1frr h GLY 66 CO -0.30 0.36 0.04 1.46 0.00 0.00 0.00 176.54 178.09 1frr h GLN 67 N 0.90 0.62 0.06 4.80 4.20 -1.80 -1.30 115.11 122.59 1frr h GLN 67 Ca 0.24 -0.18 -0.00 0.00 0.06 0.00 0.00 58.65 58.77 1frr h GLN 67 Cb -0.08 -0.07 0.00 0.00 0.30 0.00 0.00 27.48 27.63 1frr h GLN 67 CO -0.05 0.70 -0.03 0.52 -0.67 0.00 0.00 178.83 179.30 1frr h MET 68 N 0.45 -0.08 -0.91 1.46 2.86 -1.10 -1.24 114.93 116.36 1frr h MET 68 Ca 0.11 0.01 0.23 0.00 -2.06 0.00 0.00 59.70 57.98 1frr h MET 68 Cb 0.40 0.02 -0.13 0.00 0.06 0.00 0.00 31.60 31.95 1frr h MET 68 CO 0.01 -0.03 0.42 1.49 1.06 0.00 0.00 176.91 179.86 1frr h GLU 69 N -0.11 0.39 0.00 1.72 4.81 -0.83 0.34 114.58 120.91 1frr h GLU 69 Ca -0.01 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 59.20 1frr h GLU 69 Cb 0.08 -0.09 0.00 0.00 0.63 0.00 0.00 28.75 29.38 1frr h GLU 69 CO 0.01 0.26 0.00 0.39 -0.73 0.00 0.00 179.01 178.94 1frr n GLU 70 N -5.04 0.08 0.00 1.92 1.02 -0.51 -4.88 120.64 113.23 1frr n GLU 70 Ca 0.23 0.23 0.00 0.00 -0.02 0.00 0.00 57.16 57.60 1frr n GLU 70 Cb 0.69 -1.63 0.00 0.00 -0.02 0.00 0.00 31.44 30.48 1frr n GLU 70 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1frr n GLY 71 N 0.50 0.73 3.76 0.62 0.00 0.12 -4.87 105.19 106.06 1frr n GLY 71 Ca 0.04 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.65 1frr n GLY 71 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1frr s PHE 72 N -2.00 3.16 0.02 1.61 0.08 -0.54 0.31 117.98 120.63 1frr s PHE 72 Ca 0.00 1.42 0.02 0.00 0.12 0.00 0.00 56.93 58.49 1frr s PHE 72 Cb 0.00 -3.61 -0.02 0.00 -0.57 0.00 0.00 43.02 38.82 1frr s PHE 72 CO 0.00 -1.68 -0.06 0.54 -0.10 0.00 0.00 175.22 173.91 1frr s VAL 73 N -0.93 0.44 -0.56 -0.44 0.11 -0.46 -4.41 120.40 114.16 1frr s VAL 73 Ca 0.50 -0.75 -0.18 0.00 -2.93 0.00 0.00 61.98 58.62 1frr s VAL 73 Cb -0.38 -0.47 0.10 0.00 -1.53 0.00 0.00 36.38 34.10 1frr s VAL 73 CO 0.49 -0.22 0.62 -0.76 -3.33 0.00 0.00 175.10 171.90 1frr s LEU 74 N -1.04 5.50 0.63 2.54 1.43 -1.26 -1.67 118.68 124.80 1frr s LEU 74 Ca -0.06 -1.41 0.37 0.00 -1.03 0.00 0.00 54.13 51.99 1frr s LEU 74 Cb -0.07 -2.30 2.10 0.00 0.03 0.00 0.00 46.19 45.95 1frr s LEU 74 CO 0.00 -0.99 2.31 0.71 0.23 0.00 0.00 176.35 178.61 1frr h THR 75 N 5.89 0.28 0.00 5.49 1.35 -1.87 -2.08 112.91 121.97 1frr h THR 75 Ca -0.29 -0.02 -0.06 0.00 -0.55 0.00 0.00 66.41 65.49 1frr h THR 75 Cb 1.09 1.02 -0.01 0.00 -1.73 0.00 0.00 68.15 68.52 1frr h THR 75 CO 1.05 0.00 -0.26 0.00 -0.25 0.00 0.00 175.52 176.06 1frr n ILE 77 N -3.47 0.00 -2.69 0.00 -0.00 -1.04 -4.79 119.36 107.37 1frr n ILE 77 Ca -0.00 -0.26 -0.42 0.00 -0.00 0.00 0.00 62.75 62.07 1frr n ILE 77 Cb 0.44 0.77 -0.03 0.00 -0.00 0.00 0.00 39.64 40.82 1frr n ILE 77 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.55 176.55 1frr s ALA 78 N -2.18 3.17 -0.12 -1.39 0.00 -0.81 -4.75 121.76 115.69 1frr s ALA 78 Ca 0.01 0.56 0.00 0.00 0.00 0.00 0.00 51.96 52.54 1frr s ALA 78 Cb 0.07 -3.34 -0.02 0.00 0.00 0.00 0.00 23.12 19.83 1frr s ALA 78 CO 0.41 -0.24 -0.13 0.42 0.00 0.00 0.00 175.76 176.23 1frr s ILE 79 N 0.99 3.05 0.60 0.00 1.01 -0.56 -1.42 121.20 124.88 1frr s ILE 79 Ca 0.52 -0.67 -0.19 0.00 0.00 0.00 0.00 60.65 60.31 1frr s ILE 79 Cb -0.22 -2.27 -0.03 0.00 0.01 0.00 0.00 42.46 39.96 1frr s ILE 79 CO 0.28 0.54 1.25 -2.16 0.00 0.00 0.00 174.94 174.85 1frr s PRO 80 N 0.17 2.87 -0.00 2.79 0.04 -1.26 -0.17 135.00 139.44 1frr s PRO 80 Ca -0.07 1.94 0.01 0.00 0.04 0.00 0.00 61.00 62.92 1frr s PRO 80 Cb -0.15 -1.94 -0.01 0.00 0.04 0.00 0.00 34.50 32.43 1frr s PRO 80 CO 0.05 -1.32 0.05 0.39 0.04 0.00 0.00 177.00 176.21 1frr n GLU 81 N -1.61 6.54 -2.18 4.56 1.02 -0.16 -4.77 120.64 124.04 1frr n GLU 81 Ca 0.14 -0.00 -0.04 0.00 -0.02 0.00 0.00 57.16 57.24 1frr n GLU 81 Cb 0.49 -0.56 0.00 0.00 -0.02 0.00 0.00 31.44 31.35 1frr n GLU 81 CO 0.00 0.00 0.00 -1.13 1.18 0.00 0.00 177.13 177.18 1frr n SER 82 N -1.03 -0.69 -4.77 1.62 3.41 -1.22 -4.94 113.62 106.00 1frr n SER 82 Ca 0.00 -1.62 -0.39 0.00 -0.26 0.00 0.00 58.87 56.60 1frr n SER 82 Cb 0.02 1.19 -0.02 0.00 -0.26 0.00 0.00 64.21 65.14 1frr n SER 82 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 1frr s ASP 83 N -1.76 6.64 0.12 4.04 1.01 -1.26 -4.72 116.67 120.73 1frr s ASP 83 Ca 0.08 2.39 0.05 0.00 0.71 0.00 0.00 52.55 55.77 1frr s ASP 83 Cb -0.01 -2.62 -0.04 0.00 1.01 0.00 0.00 42.92 41.26 1frr s ASP 83 CO 0.06 -0.60 -0.11 -0.76 0.21 0.00 0.00 175.17 173.96 1frr s LEU 84 N -2.28 2.43 -0.12 1.23 1.43 -0.32 -4.12 118.68 116.93 1frr s LEU 84 Ca 0.55 -0.85 0.00 0.00 -1.03 0.00 0.00 54.13 52.80 1frr s LEU 84 Cb -0.32 -0.39 0.02 0.00 0.03 0.00 0.00 46.19 45.53 1frr s LEU 84 CO 0.41 -0.24 -0.11 -0.69 0.23 0.00 0.00 176.35 175.95 1frr s VAL 85 N -2.52 1.26 -0.02 -1.59 1.01 -1.08 -1.04 120.40 116.43 1frr s VAL 85 Ca 0.09 -0.46 0.04 0.00 0.00 0.00 0.00 61.98 61.65 1frr s VAL 85 Cb -0.02 -1.22 -0.00 0.00 0.00 0.00 0.00 36.38 35.13 1frr s VAL 85 CO 0.01 0.40 -0.12 -0.63 0.00 0.00 0.00 175.10 174.76 1frr s ILE 86 N 1.46 1.01 -0.13 2.22 1.01 0.53 -0.34 121.20 126.96 1frr s ILE 86 Ca 0.02 -0.52 -0.13 0.00 0.00 0.00 0.00 60.65 60.02 1frr s ILE 86 Cb -0.13 -0.87 -0.05 0.00 0.01 0.00 0.00 42.46 41.43 1frr s ILE 86 CO -0.07 0.30 0.30 -1.61 0.00 0.00 0.00 174.94 173.86 1frr s GLU 87 N -0.08 4.13 0.51 2.79 2.02 0.12 -0.44 118.70 127.76 1frr s GLU 87 Ca 0.01 0.13 0.08 0.00 0.02 0.00 0.00 54.97 55.21 1frr s GLU 87 Cb -0.07 -3.37 0.04 0.00 0.10 0.00 0.00 34.13 30.83 1frr s GLU 87 CO 0.00 0.35 0.61 0.95 0.02 0.00 0.00 175.26 177.19 1frr s THR 88 N 0.11 2.33 -1.44 3.63 -4.23 -0.54 -0.54 115.64 114.97 1frr s THR 88 Ca 0.18 -1.14 -0.10 0.00 -1.18 0.00 0.00 61.69 59.45 1frr s THR 88 Cb -0.13 -2.47 0.05 0.00 1.34 0.00 0.00 72.50 71.28 1frr s THR 88 CO 0.05 0.00 0.98 1.41 -0.54 0.00 0.00 174.62 176.52 1frr n HIS 89 N -1.96 -2.36 0.87 3.99 8.25 -1.22 -4.80 115.22 117.98 1frr n HIS 89 Ca 0.09 0.92 0.13 0.00 -0.26 0.00 0.00 57.72 58.60 1frr n HIS 89 Cb 0.61 -4.35 0.38 0.00 1.12 0.00 0.00 29.99 27.75 1frr n HIS 89 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 1frr n LYS 90 N -4.66 0.09 0.15 -0.41 4.76 -0.76 -3.62 118.16 113.70 1frr n LYS 90 Ca -0.04 0.04 0.01 0.00 -2.87 0.00 0.00 58.31 55.45 1frr n LYS 90 Cb 0.57 -1.57 0.30 0.00 -1.84 0.00 0.00 35.03 32.49 1frr n LYS 90 CO 0.00 0.00 0.00 1.49 -1.37 0.00 0.00 177.40 177.52 1frr h GLU 91 N 0.00 0.10 -2.01 1.97 4.81 -1.81 -3.10 114.58 114.54 1frr h GLU 91 Ca 0.00 -0.04 -0.00 0.00 -0.13 0.00 0.00 59.36 59.19 1frr h GLU 91 Cb 0.58 -0.00 -0.00 0.00 0.63 0.00 0.00 28.75 29.95 1frr h GLU 91 CO 0.00 0.47 0.00 -1.91 -0.73 0.00 0.00 179.01 176.84 1frr n GLU 92 N -4.07 0.46 0.00 1.92 4.07 -1.24 -0.07 120.64 121.72 1frr n GLU 92 Ca -0.02 -0.01 0.00 0.00 -0.06 0.00 0.00 57.16 57.08 1frr n GLU 92 Cb 0.43 -1.28 0.00 0.00 -0.06 0.00 0.00 31.44 30.53 1frr n GLU 92 CO 0.00 0.00 0.00 -1.91 -0.06 0.00 0.00 177.13 175.16 1frr n GLU 93 N 1.79 0.00 -0.25 5.31 2.13 -1.21 -4.95 120.64 123.47 1frr n GLU 93 Ca 0.00 0.00 0.22 0.00 0.66 0.00 0.00 57.16 58.04 1frr n GLU 93 Cb 0.23 0.00 0.55 0.00 0.27 0.00 0.00 31.44 32.49 1frr n GLU 93 CO 0.00 0.00 0.00 1.25 -0.41 0.00 0.00 177.13 177.97 1frr h LEU 94 N 0.00 0.34 0.00 4.31 5.85 -1.47 -3.53 115.31 120.81 1frr h LEU 94 Ca 0.00 0.04 0.00 0.00 0.84 0.00 0.00 57.88 58.76 1frr h LEU 94 Cb 0.00 -0.02 0.00 0.00 0.37 0.00 0.00 40.66 41.01 1frr h LEU 94 CO 0.00 0.12 0.00 2.22 -0.34 0.00 0.00 178.44 180.44