#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 3.78 0.07 0.00 2.02 0.37 -4.52 117.35 119.08 1frr s TYR 2 Ca 0.00 1.77 -0.31 0.00 -0.37 0.00 0.00 57.07 58.16 1frr s TYR 2 Cb 0.00 -3.09 -0.09 0.00 -0.40 0.00 0.00 41.96 38.38 1frr s TYR 2 CO 0.00 0.08 1.80 0.21 -1.57 0.00 0.00 175.55 176.08 1frr s LYS 3 N -0.04 4.16 -0.07 -0.62 2.20 -1.26 -1.40 119.74 122.70 1frr s LYS 3 Ca 0.47 2.49 0.01 0.00 -0.36 0.00 0.00 55.97 58.59 1frr s LYS 3 Cb -0.24 -3.78 0.02 0.00 -1.51 0.00 0.00 37.83 32.31 1frr s LYS 3 CO 0.30 -0.85 -0.09 0.99 -0.36 0.00 0.00 175.35 175.35 1frr s THR 4 N 3.30 0.95 -0.29 3.43 2.01 0.25 -1.69 115.64 123.59 1frr s THR 4 Ca 0.80 -0.34 -0.11 0.00 0.31 0.00 0.00 61.69 62.35 1frr s THR 4 Cb -0.42 -0.91 -0.04 0.00 0.01 0.00 0.00 72.50 71.13 1frr s THR 4 CO 0.36 0.32 0.20 -0.69 -0.69 0.00 0.00 174.62 174.12 1frr s VAL 5 N 0.99 5.30 -0.32 3.82 1.01 -0.59 0.44 120.40 131.06 1frr s VAL 5 Ca -0.09 0.09 -0.16 0.00 0.00 0.00 0.00 61.98 61.82 1frr s VAL 5 Cb -0.15 -3.57 -0.02 0.00 0.00 0.00 0.00 36.38 32.65 1frr s VAL 5 CO 0.00 0.20 0.41 -0.76 0.00 0.00 0.00 175.10 174.95 1frr s LEU 6 N 1.75 4.27 -0.59 3.92 1.43 0.29 -1.15 118.68 128.61 1frr s LEU 6 Ca 0.07 0.01 -0.19 0.00 -1.03 0.00 0.00 54.13 52.99 1frr s LEU 6 Cb -0.16 -2.44 0.10 0.00 0.03 0.00 0.00 46.19 43.71 1frr s LEU 6 CO 0.11 -0.33 0.71 -0.54 0.23 0.00 0.00 176.35 176.53 1frr s LYS 7 N 2.15 3.05 0.39 1.70 1.02 -0.18 -1.05 119.74 126.82 1frr s LYS 7 Ca 0.15 -1.27 0.08 0.00 0.02 0.00 0.00 55.97 54.94 1frr s LYS 7 Cb -0.16 -4.25 -0.02 0.00 -0.52 0.00 0.00 37.83 32.88 1frr s LYS 7 CO 0.11 -1.53 0.40 0.95 -0.92 0.00 0.00 175.35 174.37 1frr s THR 8 N 2.73 3.03 -0.08 2.17 -4.23 0.46 -2.12 115.64 117.59 1frr s THR 8 Ca 0.12 -1.26 0.25 0.00 -1.18 0.00 0.00 61.69 59.63 1frr s THR 8 Cb -0.24 -3.07 0.26 0.00 1.34 0.00 0.00 72.50 70.79 1frr s THR 8 CO 0.07 -0.05 1.78 -0.65 -0.54 0.00 0.00 174.62 175.23 1frr h PRO 9 N 0.99 0.00 -0.47 3.99 0.11 -1.97 -1.27 132.00 133.38 1frr h PRO 9 Ca -0.42 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.69 1frr h PRO 9 Cb 1.27 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.38 1frr h PRO 9 CO 0.55 0.00 0.00 0.43 -0.21 0.00 0.00 178.00 178.77 1frr n SER 10 N -2.40 3.36 0.00 -2.05 7.64 -1.26 -5.08 113.62 113.83 1frr n SER 10 Ca -0.01 -1.96 0.00 0.00 1.01 0.00 0.00 58.87 57.91 1frr n SER 10 Cb 0.06 -0.31 0.00 0.00 -1.01 0.00 0.00 64.21 62.95 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 1.17 0.99 3.77 0.23 0.00 -0.48 -5.08 105.19 105.79 1frr n GLY 11 Ca 0.18 -2.04 -0.36 0.00 0.00 0.00 0.00 46.02 43.80 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 -1.00 3.74 -0.08 1.61 2.02 -1.26 -0.41 118.70 123.31 1frr s GLU 12 Ca 0.00 -0.22 0.01 0.00 0.02 0.00 0.00 54.97 54.78 1frr s GLU 12 Cb 0.00 -3.23 0.02 0.00 0.10 0.00 0.00 34.13 31.01 1frr s GLU 12 CO 0.00 0.53 -0.10 -0.06 0.02 0.00 0.00 175.26 175.65 1frr s PHE 13 N -0.32 1.45 -0.06 1.61 0.08 -0.21 -4.94 117.98 115.58 1frr s PHE 13 Ca 0.10 -0.61 -0.11 0.00 0.12 0.00 0.00 56.93 56.44 1frr s PHE 13 Cb -0.12 -1.12 -0.05 0.00 -0.57 0.00 0.00 43.02 41.16 1frr s PHE 13 CO 0.01 -0.37 0.27 0.99 -0.10 0.00 0.00 175.22 176.03 1frr s THR 14 N 1.06 5.28 0.16 0.64 2.01 -1.26 -0.55 115.64 122.98 1frr s THR 14 Ca -0.07 0.51 -0.06 0.00 0.31 0.00 0.00 61.69 62.37 1frr s THR 14 Cb -0.15 -3.55 -0.02 0.00 0.01 0.00 0.00 72.50 68.79 1frr s THR 14 CO -0.01 0.59 0.21 -1.48 -0.69 0.00 0.00 174.62 173.24 1frr s LEU 15 N -1.08 1.21 -0.26 4.42 2.34 0.17 -4.97 118.68 120.51 1frr s LEU 15 Ca 0.20 -1.02 -0.06 0.00 0.06 0.00 0.00 54.13 53.30 1frr s LEU 15 Cb -0.14 0.86 -0.01 0.00 -0.56 0.00 0.00 46.19 46.35 1frr s LEU 15 CO 0.09 -0.85 0.04 -0.62 -1.06 0.00 0.00 176.35 173.95 1frr s ASP 16 N -3.01 4.88 -0.32 1.48 -1.08 -1.26 0.84 116.67 118.19 1frr s ASP 16 Ca 0.21 -0.48 -0.11 0.00 -0.52 0.00 0.00 52.55 51.65 1frr s ASP 16 Cb 0.05 -1.85 -0.01 0.00 -1.46 0.00 0.00 42.92 39.65 1frr s ASP 16 CO 0.02 -0.10 0.19 -0.69 0.52 0.00 0.00 175.17 175.12 1frr s VAL 17 N 1.52 4.93 0.48 1.11 1.01 -0.50 -3.30 120.40 125.65 1frr s VAL 17 Ca 0.04 -0.32 -0.22 0.00 0.00 0.00 0.00 61.98 61.48 1frr s VAL 17 Cb -0.16 -3.52 -0.07 0.00 0.00 0.00 0.00 36.38 32.63 1frr s VAL 17 CO 0.01 0.03 1.19 -2.16 0.00 0.00 0.00 175.10 174.17 1frr s PRO 18 N 1.67 3.64 0.29 2.72 0.04 -1.26 0.14 135.00 142.24 1frr s PRO 18 Ca 0.05 1.82 -0.29 0.00 0.04 0.00 0.00 61.00 62.62 1frr s PRO 18 Cb -0.17 -2.36 -0.13 0.00 0.04 0.00 0.00 34.50 31.88 1frr s PRO 18 CO 0.08 -0.66 1.27 -1.91 0.04 0.00 0.00 177.00 175.82 1frr n GLU 19 N -0.62 1.89 -0.53 4.56 2.13 -1.26 -0.74 120.64 126.07 1frr n GLU 19 Ca 0.08 0.67 0.00 0.00 0.66 0.00 0.00 57.16 58.57 1frr n GLU 19 Cb 0.48 -2.23 0.00 0.00 0.27 0.00 0.00 31.44 29.96 1frr n GLU 19 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1frr n GLY 20 N 1.41 1.05 3.63 8.31 0.00 -1.26 -5.03 105.19 113.31 1frr n GLY 20 Ca 0.09 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.75 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 -3.20 5.11 0.59 2.61 2.01 0.08 -5.04 115.64 117.81 1frr s THR 21 Ca 0.00 0.09 -0.18 0.00 0.31 0.00 0.00 61.69 61.91 1frr s THR 21 Cb 0.00 -3.37 -0.04 0.00 0.01 0.00 0.00 72.50 69.11 1frr s THR 21 CO 0.00 0.37 1.13 0.42 -0.69 0.00 0.00 174.62 175.85 1frr s THR 22 N 0.96 3.13 0.18 -0.82 -4.23 -1.26 -4.40 115.64 109.20 1frr s THR 22 Ca 0.06 0.64 -0.14 0.00 -1.18 0.00 0.00 61.69 61.07 1frr s THR 22 Cb -0.13 -3.20 0.08 0.00 1.34 0.00 0.00 72.50 70.58 1frr s THR 22 CO 0.03 -0.21 1.74 0.40 -0.54 0.00 0.00 174.62 176.04 1frr h ILE 23 N 0.76 0.80 -0.20 2.99 2.04 -1.36 -2.19 117.51 120.36 1frr h ILE 23 Ca -0.49 -0.10 0.03 0.00 1.00 0.00 0.00 64.86 65.30 1frr h ILE 23 Cb 1.26 0.50 -0.03 0.00 -0.74 0.00 0.00 36.82 37.81 1frr h ILE 23 CO 0.56 0.05 0.03 0.25 0.00 0.00 0.00 178.15 179.04 1frr h LEU 24 N 0.28 -0.02 -0.43 1.44 5.85 -1.67 -1.82 115.31 118.95 1frr h LEU 24 Ca 0.22 0.04 0.02 0.00 0.84 0.00 0.00 57.88 59.00 1frr h LEU 24 Cb 0.25 0.05 -0.03 0.00 0.37 0.00 0.00 40.66 41.30 1frr h LEU 24 CO -0.26 0.02 0.24 0.44 -0.34 0.00 0.00 178.44 178.54 1frr h ASP 25 N 0.10 0.37 -0.56 1.25 3.32 -1.74 -1.78 116.42 117.39 1frr h ASP 25 Ca 0.09 0.01 -0.02 0.00 0.02 0.00 0.00 57.03 57.13 1frr h ASP 25 Cb 0.10 -0.06 -0.03 0.00 0.22 0.00 0.00 39.33 39.56 1frr h ASP 25 CO -0.13 0.27 0.26 0.00 -1.72 0.00 0.00 179.24 177.91 1frr h ALA 26 N 1.20 0.72 -0.74 3.45 0.00 -1.27 -2.05 119.26 120.57 1frr h ALA 26 Ca 0.18 -0.14 -0.02 0.00 0.00 0.00 0.00 54.91 54.93 1frr h ALA 26 Cb 0.04 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.58 1frr h ALA 26 CO -0.10 0.30 0.37 0.00 0.00 0.00 0.00 179.25 179.82 1frr h ALA 27 N 1.10 0.96 -0.56 0.00 0.00 -1.11 -1.69 119.26 117.95 1frr h ALA 27 Ca 0.19 -0.14 -0.04 0.00 0.00 0.00 0.00 54.91 54.92 1frr h ALA 27 Cb 0.14 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.61 1frr h ALA 27 CO -0.02 0.50 0.21 0.93 0.00 0.00 0.00 179.25 180.87 1frr h GLU 28 N 1.04 0.85 -0.94 0.00 5.08 -1.18 0.18 114.58 119.62 1frr h GLU 28 Ca 0.26 -0.16 0.08 0.00 -1.00 0.00 0.00 59.36 58.53 1frr h GLU 28 Cb 0.09 -0.13 -0.07 0.00 0.50 0.00 0.00 28.75 29.14 1frr h GLU 28 CO -0.04 0.75 0.59 0.93 -1.00 0.00 0.00 179.01 180.24 1frr h GLU 29 N 0.77 1.00 0.00 2.33 5.08 -1.22 0.23 114.58 122.78 1frr h GLU 29 Ca 0.18 -0.06 0.00 0.00 -1.00 0.00 0.00 59.36 58.48 1frr h GLU 29 Cb 0.23 -0.23 0.00 0.00 0.50 0.00 0.00 28.75 29.25 1frr h GLU 29 CO -0.01 0.66 0.00 0.00 -1.00 0.00 0.00 179.01 178.66 1frr n ALA 30 N -2.36 1.88 -0.54 3.43 0.00 -0.65 -4.90 120.51 117.37 1frr n ALA 30 Ca 0.15 -0.01 0.00 0.00 0.00 0.00 0.00 53.44 53.58 1frr n ALA 30 Cb 0.23 -1.37 0.00 0.00 0.00 0.00 0.00 19.45 18.31 1frr n ALA 30 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1frr n GLY 31 N 0.48 0.72 3.92 0.00 0.00 0.83 -5.07 105.19 106.06 1frr n GLY 31 Ca 0.04 -0.55 -0.30 0.00 0.00 0.00 0.00 46.02 45.21 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 3.50 -0.34 1.61 2.02 0.55 -5.00 117.35 117.69 1frr s TYR 32 Ca 0.00 0.22 -0.07 0.00 -0.37 0.00 0.00 57.07 56.85 1frr s TYR 32 Cb 0.00 -1.74 0.04 0.00 -0.40 0.00 0.00 41.96 39.86 1frr s TYR 32 CO 0.00 0.57 0.12 -0.51 -1.57 0.00 0.00 175.55 174.16 1frr s ASP 33 N -2.66 5.37 0.09 2.29 1.01 -1.26 -4.01 116.67 117.50 1frr s ASP 33 Ca 0.35 -1.11 0.09 0.00 0.71 0.00 0.00 52.55 52.59 1frr s ASP 33 Cb -0.13 -1.89 -0.04 0.00 1.01 0.00 0.00 42.92 41.88 1frr s ASP 33 CO 0.28 -0.33 -0.24 -0.76 0.21 0.00 0.00 175.17 174.33 1frr s LEU 34 N 1.43 2.38 0.53 1.23 1.43 -1.26 -5.10 118.68 119.32 1frr s LEU 34 Ca -0.01 -0.61 -0.22 0.00 -1.03 0.00 0.00 54.13 52.25 1frr s LEU 34 Cb -0.19 -1.34 -0.05 0.00 0.03 0.00 0.00 46.19 44.63 1frr s LEU 34 CO 0.03 0.22 1.33 -2.16 0.23 0.00 0.00 176.35 176.00 1frr s PRO 35 N -1.71 3.25 -0.19 1.29 0.04 -1.26 -5.04 135.00 131.38 1frr s PRO 35 Ca 0.14 2.16 -0.34 0.00 0.04 0.00 0.00 61.00 63.00 1frr s PRO 35 Cb -0.10 -2.29 0.14 0.00 0.04 0.00 0.00 34.50 32.30 1frr s PRO 35 CO 0.05 -1.08 1.19 -0.59 0.04 0.00 0.00 177.00 176.62 1frr s PHE 36 N -1.34 -0.15 0.00 0.56 -0.12 -1.26 -3.97 117.98 111.69 1frr s PHE 36 Ca 0.70 0.14 0.00 0.00 -0.05 0.00 0.00 56.93 57.72 1frr s PHE 36 Cb -0.38 0.51 0.00 0.00 -0.63 0.00 0.00 43.02 42.51 1frr s PHE 36 CO 0.46 -0.21 0.00 -1.13 -0.05 0.00 0.00 175.22 174.29 1frr n SER 37 N 0.07 0.00 0.07 1.98 3.41 -1.26 -4.94 113.62 112.95 1frr n SER 37 Ca -0.01 0.00 -0.06 0.00 -0.26 0.00 0.00 58.87 58.54 1frr n SER 37 Cb 0.58 0.08 0.11 0.00 -0.26 0.00 0.00 64.21 64.72 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 -3.88 -1.61 0.00 0.00 1.74 -1.26 -4.84 116.66 106.80 1frr n ARG 39 Ca -0.03 0.63 0.00 0.00 -0.77 0.00 0.00 57.85 57.68 1frr n ARG 39 Cb 0.62 -4.93 0.00 0.00 -1.02 0.00 0.00 32.46 27.13 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 1.09 2.02 -1.26 7.54 0.00 -1.26 -4.83 120.51 123.81 1frr n ALA 40 Ca -0.05 -0.71 0.00 0.00 0.00 0.00 0.00 53.44 52.68 1frr n ALA 40 Cb 0.48 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.93 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 -0.24 0.49 0.50 0.00 0.00 -1.26 -4.74 105.19 99.93 1frr n GLY 41 Ca 0.00 -0.90 0.07 0.00 0.00 0.00 0.00 46.02 45.18 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 -0.02 2.84 -3.00 4.61 0.00 -1.26 -0.80 120.51 122.88 1frr n ALA 42 Ca 0.00 -2.72 0.00 0.00 0.00 0.00 0.00 53.44 50.72 1frr n ALA 42 Cb 0.18 -0.42 0.00 0.00 0.00 0.00 0.00 19.45 19.21 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 -1.95 2.09 -0.31 0.00 3.41 -1.26 -4.75 113.62 110.85 1frr n SER 44 Ca 0.00 -2.80 -0.03 0.00 -0.26 0.00 0.00 58.87 55.78 1frr n SER 44 Cb 0.00 -0.34 0.09 0.00 -0.26 0.00 0.00 64.21 63.70 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 0.00 0.93 -0.61 4.04 0.02 -1.96 -2.87 113.55 113.10 1frr h SER 45 Ca 0.00 -0.02 -0.13 0.00 -0.84 0.00 0.00 61.79 60.80 1frr h SER 45 Cb 0.95 -0.23 -0.08 0.00 0.14 0.00 0.00 62.40 63.18 1frr h SER 45 CO 0.00 0.67 0.17 0.00 -1.14 0.00 0.00 176.83 176.53 1frr n LEU 47 N 0.10 3.82 -4.34 0.00 7.94 -1.09 -2.36 117.00 121.07 1frr n LEU 47 Ca 0.32 1.08 -0.21 0.00 -1.11 0.00 0.00 56.01 56.10 1frr n LEU 47 Cb 1.21 -1.54 -0.08 0.00 0.53 0.00 0.00 43.42 43.54 1frr n LEU 47 CO 0.36 0.05 -0.13 -0.83 -1.11 0.00 0.00 177.39 175.73 1frr s GLY 48 N 0.97 2.42 -0.05 -3.96 0.00 -0.22 -1.76 107.32 104.72 1frr s GLY 48 Ca 0.74 -1.86 0.00 0.00 0.00 0.00 0.00 44.72 43.60 1frr s GLY 48 CO 0.37 -1.56 -0.02 1.25 0.00 0.00 0.00 173.10 173.14 1frr s LYS 49 N -3.50 0.62 -0.13 2.90 2.20 0.61 -0.91 119.74 121.51 1frr s LYS 49 Ca 0.36 0.01 -0.28 0.00 -0.36 0.00 0.00 55.97 55.71 1frr s LYS 49 Cb 0.02 -0.78 -0.01 0.00 -1.51 0.00 0.00 37.83 35.55 1frr s LYS 49 CO 0.25 -0.16 0.93 0.08 -0.36 0.00 0.00 175.35 176.08 1frr s VAL 50 N 1.27 4.83 -0.14 4.02 1.01 0.34 -0.07 120.40 131.66 1frr s VAL 50 Ca -0.06 1.86 -0.04 0.00 0.00 0.00 0.00 61.98 63.74 1frr s VAL 50 Cb -0.13 -4.23 -0.24 0.00 0.00 0.00 0.00 36.38 31.77 1frr s VAL 50 CO -0.02 0.02 0.26 0.52 0.00 0.00 0.00 175.10 175.88 1frr n VAL 51 N 4.61 1.72 -3.62 2.92 0.31 0.34 -4.75 118.33 119.86 1frr n VAL 51 Ca 0.07 -0.65 -0.16 0.00 -0.01 0.00 0.00 64.34 63.59 1frr n VAL 51 Cb 0.49 -1.65 -0.07 0.00 -0.91 0.00 0.00 33.84 31.70 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 -6.91 -0.46 0.00 4.52 1.04 -1.19 -4.98 113.70 105.71 1frr s SER 52 Ca -0.24 0.46 0.00 0.00 0.48 0.00 0.00 55.95 56.64 1frr s SER 52 Cb 0.07 0.45 0.00 0.00 0.10 0.00 0.00 66.02 66.64 1frr s SER 52 CO 0.74 -0.54 0.00 0.61 0.98 0.00 0.00 173.24 175.03 1frr n GLY 53 N 1.08 -3.68 3.13 7.32 0.00 -1.25 -2.31 105.19 109.48 1frr n GLY 53 Ca -0.20 -2.04 -0.11 0.00 0.00 0.00 0.00 46.02 43.67 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 -0.99 1.02 0.15 1.61 1.04 -1.26 -5.01 113.70 110.27 1frr s SER 54 Ca 0.00 -0.86 0.00 0.00 0.48 0.00 0.00 55.95 55.57 1frr s SER 54 Cb 0.00 0.08 -0.04 0.00 0.10 0.00 0.00 66.02 66.16 1frr s SER 54 CO 0.00 -0.39 0.03 0.68 0.98 0.00 0.00 173.24 174.54 1frr s VAL 55 N -2.92 0.41 -0.28 5.02 -7.23 -1.26 -1.10 120.40 113.03 1frr s VAL 55 Ca 0.05 -1.95 -0.04 0.00 -1.81 0.00 0.00 61.98 58.23 1frr s VAL 55 Cb 0.01 -2.09 0.03 0.00 0.56 0.00 0.00 36.38 34.88 1frr s VAL 55 CO -0.03 -0.47 0.01 -0.62 -0.31 0.00 0.00 175.10 173.68 1frr s ASP 56 N -3.12 4.77 -0.23 4.85 2.15 0.17 -4.87 116.67 120.40 1frr s ASP 56 Ca 0.24 -0.92 0.14 0.00 0.43 0.00 0.00 52.55 52.44 1frr s ASP 56 Cb 0.07 -1.76 0.46 0.00 -0.30 0.00 0.00 42.92 41.39 1frr s ASP 56 CO 0.03 -0.19 1.17 -1.84 -0.17 0.00 0.00 175.17 174.17 1frr n GLU 57 N 4.73 2.25 0.05 4.34 0.28 -1.26 -1.35 120.64 129.68 1frr n GLU 57 Ca -0.15 -3.54 0.18 0.00 -0.16 0.00 0.00 57.16 53.49 1frr n GLU 57 Cb 0.46 -1.68 0.68 0.00 1.43 0.00 0.00 31.44 32.34 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 1.87 0.00 -0.07 -1.84 4.64 -1.92 -2.36 113.55 113.88 1frr h SER 58 Ca 0.09 0.00 -0.08 0.00 -0.47 0.00 0.00 61.79 61.33 1frr h SER 58 Cb 1.40 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.48 1frr h SER 58 CO 0.37 0.00 -0.17 -0.33 -0.87 0.00 0.00 176.83 175.83 1frr h GLU 59 N 0.00 0.44 -6.93 4.77 5.08 -1.88 -3.46 114.58 112.60 1frr h GLU 59 Ca 0.20 -0.13 -0.56 0.00 -1.00 0.00 0.00 59.36 57.86 1frr h GLU 59 Cb 0.81 -0.04 0.15 0.00 0.50 0.00 0.00 28.75 30.17 1frr h GLU 59 CO -0.00 0.60 0.37 0.41 -1.00 0.00 0.00 179.01 179.39 1frr n GLY 60 N -0.58 0.25 0.09 -3.84 0.00 -0.89 -4.84 105.19 95.38 1frr n GLY 60 Ca 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 46.02 45.98 1frr n GLY 60 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1frr n SER 61 N -0.89 0.42 -0.12 1.61 3.41 0.02 -4.86 113.62 113.21 1frr n SER 61 Ca 0.12 -1.43 -0.15 0.00 -0.26 0.00 0.00 58.87 57.15 1frr n SER 61 Cb 0.45 -0.06 -0.12 0.00 -0.26 0.00 0.00 64.21 64.23 1frr n SER 61 CO 0.00 0.00 0.00 0.33 -0.16 0.00 0.00 175.04 175.21 1frr n PHE 62 N -0.15 0.00 -2.93 7.33 7.35 -1.17 -4.96 117.46 122.93 1frr n PHE 62 Ca 0.01 0.00 -0.40 0.00 -0.76 0.00 0.00 57.45 56.30 1frr n PHE 62 Cb 0.50 -0.94 -0.06 0.00 0.35 0.00 0.00 39.48 39.33 1frr n PHE 62 CO 0.00 0.00 0.00 -0.51 -0.76 0.00 0.00 176.76 175.49 1frr s LEU 63 N -6.19 4.60 0.80 -2.13 1.43 -1.26 -5.03 118.68 110.89 1frr s LEU 63 Ca -0.27 1.70 -0.11 0.00 -1.03 0.00 0.00 54.13 54.42 1frr s LEU 63 Cb 0.08 -3.36 0.10 0.00 0.03 0.00 0.00 46.19 43.03 1frr s LEU 63 CO 0.61 0.19 1.14 1.51 0.23 0.00 0.00 176.35 180.03 1frr s ASP 64 N -1.08 4.37 0.34 2.29 -4.77 -1.26 -4.85 116.67 111.71 1frr s ASP 64 Ca 0.37 0.55 0.02 0.00 -3.30 0.00 0.00 52.55 50.20 1frr s ASP 64 Cb -0.24 -1.01 0.61 0.00 -1.09 0.00 0.00 42.92 41.19 1frr s ASP 64 CO 0.27 -1.94 1.96 0.44 0.70 0.00 0.00 175.17 176.59 1frr h ASP 65 N -0.99 0.66 -0.07 2.11 3.32 -1.99 -1.77 116.42 117.69 1frr h ASP 65 Ca -0.45 -0.06 -0.09 0.00 0.02 0.00 0.00 57.03 56.45 1frr h ASP 65 Cb 1.31 -0.17 -0.01 0.00 0.22 0.00 0.00 39.33 40.68 1frr h ASP 65 CO 0.59 0.56 -0.24 1.23 -1.72 0.00 0.00 179.24 179.66 1frr h GLY 66 N 0.84 0.54 0.94 2.75 0.00 -2.00 -0.27 103.07 105.86 1frr h GLY 66 Ca 0.19 -0.43 -0.04 0.00 0.00 0.00 0.00 47.33 47.05 1frr h GLY 66 CO -0.03 0.40 0.11 1.46 0.00 0.00 0.00 176.54 178.48 1frr h GLN 67 N 0.44 0.63 -0.26 4.80 4.20 -1.71 -2.02 115.11 121.19 1frr h GLN 67 Ca 0.07 -0.15 -0.06 0.00 0.06 0.00 0.00 58.65 58.57 1frr h GLN 67 Cb 0.66 -0.09 -0.01 0.00 0.30 0.00 0.00 27.48 28.33 1frr h GLN 67 CO 0.05 0.65 -0.11 0.52 -0.67 0.00 0.00 178.83 179.27 1frr h MET 68 N 0.50 0.42 -0.40 1.46 2.86 -1.05 -2.30 114.93 116.42 1frr h MET 68 Ca 0.13 -0.11 -0.07 0.00 -2.06 0.00 0.00 59.70 57.59 1frr h MET 68 Cb 0.30 -0.05 -0.02 0.00 0.06 0.00 0.00 31.60 31.88 1frr h MET 68 CO -0.00 0.54 -0.04 0.93 1.06 0.00 0.00 176.91 179.40 1frr h GLU 69 N 0.40 0.67 0.00 1.72 5.08 -0.84 -0.99 114.58 120.62 1frr h GLU 69 Ca 0.08 -0.18 0.00 0.00 -1.00 0.00 0.00 59.36 58.26 1frr h GLU 69 Cb 0.44 -0.08 0.00 0.00 0.50 0.00 0.00 28.75 29.61 1frr h GLU 69 CO 0.02 0.71 0.00 0.93 -1.00 0.00 0.00 179.01 179.68 1frr h GLU 70 N 0.62 0.00 0.00 2.33 5.08 -0.95 -3.46 114.58 118.20 1frr h GLU 70 Ca 0.12 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.48 1frr h GLU 70 Cb 0.45 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.70 1frr h GLU 70 CO 0.02 0.00 0.00 0.41 -1.00 0.00 0.00 179.01 178.44 1frr n GLY 71 N -0.54 0.56 3.77 -3.84 0.00 -0.37 -4.90 105.19 99.87 1frr n GLY 71 Ca -0.00 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.61 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 2.70 0.01 1.61 0.08 -0.90 -0.50 117.98 118.98 1frr s PHE 72 Ca 0.00 1.29 -0.02 0.00 0.12 0.00 0.00 56.93 58.32 1frr s PHE 72 Cb 0.00 -3.85 -0.01 0.00 -0.57 0.00 0.00 43.02 38.58 1frr s PHE 72 CO 0.00 -2.55 0.02 0.54 -0.10 0.00 0.00 175.22 173.12 1frr s VAL 73 N -1.17 0.10 -0.59 -0.44 0.11 -0.09 -4.51 120.40 113.81 1frr s VAL 73 Ca 0.55 -0.81 -0.16 0.00 -2.93 0.00 0.00 61.98 58.63 1frr s VAL 73 Cb -0.43 -0.30 0.14 0.00 -1.53 0.00 0.00 36.38 34.27 1frr s VAL 73 CO 0.57 -0.45 0.55 -0.76 -3.33 0.00 0.00 175.10 171.68 1frr s LEU 74 N -1.37 6.24 0.64 2.54 1.43 -1.26 -1.05 118.68 125.84 1frr s LEU 74 Ca -0.15 -1.91 0.38 0.00 -1.03 0.00 0.00 54.13 51.43 1frr s LEU 74 Cb -0.09 -2.21 2.15 0.00 0.03 0.00 0.00 46.19 46.07 1frr s LEU 74 CO -0.00 -0.83 2.28 0.71 0.23 0.00 0.00 176.35 178.74 1frr h THR 75 N 5.73 0.18 0.00 5.49 1.35 -1.83 -1.57 112.91 122.25 1frr h THR 75 Ca -0.24 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.62 1frr h THR 75 Cb 1.09 0.96 0.00 0.00 -1.73 0.00 0.00 68.15 68.47 1frr h THR 75 CO 1.00 0.00 0.00 0.00 -0.25 0.00 0.00 175.52 176.27 1frr n ILE 77 N -2.31 0.00 -2.47 0.00 0.13 -0.95 -4.81 119.36 108.95 1frr n ILE 77 Ca 0.03 -0.20 -0.42 0.00 -1.10 0.00 0.00 62.75 61.07 1frr n ILE 77 Cb 0.28 0.69 -0.03 0.00 -0.84 0.00 0.00 39.64 39.74 1frr n ILE 77 CO 0.00 0.00 0.00 0.00 2.80 0.00 0.00 176.55 179.35 1frr s ALA 78 N -1.28 3.37 -0.08 1.51 0.00 -0.63 -4.74 121.76 119.90 1frr s ALA 78 Ca 0.00 0.83 0.03 0.00 0.00 0.00 0.00 51.96 52.82 1frr s ALA 78 Cb 0.00 -3.40 -0.02 0.00 0.00 0.00 0.00 23.12 19.70 1frr s ALA 78 CO 0.00 -0.33 -0.18 0.42 0.00 0.00 0.00 175.76 175.67 1frr s ILE 79 N 0.43 2.67 0.38 0.00 1.01 -0.46 -1.67 121.20 123.55 1frr s ILE 79 Ca 0.54 -0.84 -0.25 0.00 0.00 0.00 0.00 60.65 60.10 1frr s ILE 79 Cb -0.29 -2.05 -0.09 0.00 0.01 0.00 0.00 42.46 40.04 1frr s ILE 79 CO 0.32 0.56 1.05 -2.16 0.00 0.00 0.00 174.94 174.72 1frr s PRO 80 N -0.18 4.26 0.00 2.79 0.04 -1.26 0.46 135.00 141.10 1frr s PRO 80 Ca -0.01 1.54 0.08 0.00 0.04 0.00 0.00 61.00 62.65 1frr s PRO 80 Cb -0.13 -2.65 -0.07 0.00 0.04 0.00 0.00 34.50 31.68 1frr s PRO 80 CO 0.03 -0.06 0.38 0.39 0.04 0.00 0.00 177.00 177.78 1frr n GLU 81 N 0.16 4.00 -1.67 4.56 1.02 -0.26 -4.71 120.64 123.73 1frr n GLU 81 Ca 0.04 -0.11 -0.02 0.00 -0.02 0.00 0.00 57.16 57.05 1frr n GLU 81 Cb 0.49 -0.90 0.01 0.00 -0.02 0.00 0.00 31.44 31.02 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 -1.01 -0.55 -4.77 1.62 3.41 -1.22 -4.92 113.62 106.19 1frr n SER 82 Ca 0.02 -1.38 -0.37 0.00 -0.26 0.00 0.00 58.87 56.87 1frr n SER 82 Cb 0.13 0.92 0.00 0.00 -0.26 0.00 0.00 64.21 65.01 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 -1.50 5.93 0.04 4.04 1.01 -1.26 -4.72 116.67 120.21 1frr s ASP 83 Ca 0.04 2.41 -0.00 0.00 0.71 0.00 0.00 52.55 55.71 1frr s ASP 83 Cb -0.01 -2.61 -0.03 0.00 1.01 0.00 0.00 42.92 41.28 1frr s ASP 83 CO 0.03 -1.09 -0.04 -0.76 0.21 0.00 0.00 175.17 173.52 1frr s LEU 84 N -3.18 2.39 -0.13 1.23 1.43 -0.68 -3.95 118.68 115.79 1frr s LEU 84 Ca 0.66 -0.80 -0.00 0.00 -1.03 0.00 0.00 54.13 52.95 1frr s LEU 84 Cb -0.31 0.12 0.03 0.00 0.03 0.00 0.00 46.19 46.06 1frr s LEU 84 CO 0.38 -0.46 -0.07 -0.69 0.23 0.00 0.00 176.35 175.73 1frr s VAL 85 N -2.89 1.08 -0.04 -1.59 1.01 -0.98 -1.54 120.40 115.45 1frr s VAL 85 Ca -0.02 -0.40 0.04 0.00 0.00 0.00 0.00 61.98 61.60 1frr s VAL 85 Cb 0.00 -1.14 -0.00 0.00 0.00 0.00 0.00 36.38 35.25 1frr s VAL 85 CO -0.06 0.31 -0.14 -0.63 0.00 0.00 0.00 175.10 174.58 1frr s ILE 86 N 1.68 1.16 -0.12 2.22 -1.09 -0.30 -0.50 121.20 124.24 1frr s ILE 86 Ca 0.04 -0.57 -0.19 0.00 -2.23 0.00 0.00 60.65 57.70 1frr s ILE 86 Cb -0.13 -1.01 -0.04 0.00 -1.58 0.00 0.00 42.46 39.70 1frr s ILE 86 CO -0.08 0.34 0.53 -1.61 -1.23 0.00 0.00 174.94 172.89 1frr s GLU 87 N 0.11 4.34 0.44 2.79 2.02 0.89 -1.01 118.70 128.28 1frr s GLU 87 Ca -0.04 0.53 0.08 0.00 0.02 0.00 0.00 54.97 55.56 1frr s GLU 87 Cb -0.10 -3.46 0.00 0.00 0.10 0.00 0.00 34.13 30.67 1frr s GLU 87 CO 0.01 0.09 0.49 0.95 0.02 0.00 0.00 175.26 176.82 1frr s THR 88 N 0.83 2.66 -1.33 3.63 -4.23 -0.90 -0.29 115.64 116.01 1frr s THR 88 Ca 0.28 -1.20 -0.08 0.00 -1.18 0.00 0.00 61.69 59.51 1frr s THR 88 Cb -0.16 -2.86 0.01 0.00 1.34 0.00 0.00 72.50 70.84 1frr s THR 88 CO 0.12 0.00 1.15 1.41 -0.54 0.00 0.00 174.62 176.76 1frr n HIS 89 N -1.74 -2.78 0.27 3.99 8.25 -1.21 -4.76 115.22 117.24 1frr n HIS 89 Ca 0.06 1.00 0.14 0.00 -0.26 0.00 0.00 57.72 58.65 1frr n HIS 89 Cb 0.61 -5.02 0.34 0.00 1.12 0.00 0.00 29.99 27.04 1frr n HIS 89 CO 0.00 0.00 0.00 0.87 0.64 0.00 0.00 176.34 177.85 1frr h LYS 90 N -2.59 0.00 -0.08 -0.41 1.79 -1.61 -3.27 116.57 110.40 1frr h LYS 90 Ca -0.57 0.00 -0.07 0.00 -2.18 0.00 0.00 60.65 57.83 1frr h LYS 90 Cb 1.36 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 32.00 1frr h LYS 90 CO 0.55 0.00 -0.27 1.49 -1.08 0.00 0.00 179.45 180.13 1frr h GLU 91 N 0.00 0.14 -0.03 3.15 4.81 -1.81 -2.77 114.58 118.07 1frr h GLU 91 Ca 0.00 -0.05 0.00 0.00 -0.13 0.00 0.00 59.36 59.18 1frr h GLU 91 Cb 0.83 -0.01 0.00 0.00 0.63 0.00 0.00 28.75 30.20 1frr h GLU 91 CO 0.00 0.41 0.00 0.39 -0.73 0.00 0.00 179.01 179.08 1frr n GLU 92 N -4.17 0.14 -3.17 1.92 1.02 -1.23 -0.58 120.64 114.56 1frr n GLU 92 Ca -0.01 0.00 0.02 0.00 -0.02 0.00 0.00 57.16 57.15 1frr n GLU 92 Cb 0.36 -1.02 -0.01 0.00 -0.02 0.00 0.00 31.44 30.75 1frr n GLU 92 CO 0.00 0.00 0.00 -1.21 1.18 0.00 0.00 177.13 177.10 1frr s GLU 93 N -1.76 0.69 0.00 3.49 2.02 -1.04 -4.94 118.70 117.16 1frr s GLU 93 Ca 0.00 0.04 0.00 0.00 0.02 0.00 0.00 54.97 55.03 1frr s GLU 93 Cb 0.00 0.15 0.00 0.00 0.10 0.00 0.00 34.13 34.38 1frr s GLU 93 CO 0.00 -1.09 0.00 1.47 0.02 0.00 0.00 175.26 175.66 1frr n LEU 94 N 4.77 0.00 0.00 1.80 -0.00 -1.21 -4.91 117.00 117.45 1frr n LEU 94 Ca 0.09 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 56.10 1frr n LEU 94 Cb 0.56 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.98 1frr n LEU 94 CO -0.02 0.00 0.00 2.22 -0.00 0.00 0.00 177.39 179.59