#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3fxt s MET 44 N 0.00 4.15 -0.23 4.33 -2.45 -1.26 -5.04 119.30 118.80 3fxt s MET 44 Ca 0.00 0.40 -0.23 0.00 -1.25 0.00 0.00 55.69 54.60 3fxt s MET 44 Cb 0.00 -3.59 -0.01 0.00 1.25 0.00 0.00 34.83 32.48 3fxt s MET 44 CO 0.00 -0.22 0.77 0.34 1.05 0.00 0.00 175.02 176.96 3fxt s ASP 45 N 1.28 6.78 0.00 1.11 2.15 -1.26 -4.90 116.67 121.83 3fxt s ASP 45 Ca 0.23 0.97 0.29 0.00 0.43 0.00 0.00 52.55 54.48 3fxt s ASP 45 Cb -0.15 -2.41 1.33 0.00 -0.30 0.00 0.00 42.92 41.38 3fxt s ASP 45 CO 0.09 -0.45 1.90 0.18 -0.17 0.00 0.00 175.17 176.72 3fxt n LEU 46 N 5.78 0.77 -3.73 -1.34 4.32 -1.26 -4.93 117.00 116.61 3fxt n LEU 46 Ca 0.04 -0.21 -0.25 0.00 -0.02 0.00 0.00 56.01 55.57 3fxt n LEU 46 Cb 0.48 -0.05 0.05 0.00 -1.62 0.00 0.00 43.42 42.27 3fxt n LEU 46 CO 0.46 0.13 0.09 0.00 -1.22 0.00 0.00 177.39 176.85 3fxt n GLN 47 N -0.50 -5.99 -2.32 3.23 6.02 -1.26 -4.72 117.38 111.83 3fxt n GLN 47 Ca 0.19 0.68 -0.35 0.00 -0.01 0.00 0.00 57.00 57.51 3fxt n GLN 47 Cb 0.26 -5.53 -0.01 0.00 1.02 0.00 0.00 30.24 25.99 3fxt n GLN 47 CO 0.00 0.00 0.00 0.20 -1.01 0.00 0.00 177.06 176.25 3fxt s GLY 48 N -3.74 2.58 -0.21 1.08 0.00 -1.26 -4.73 107.32 101.05 3fxt s GLY 48 Ca 0.38 0.76 -0.03 0.00 0.00 0.00 0.00 44.72 45.83 3fxt s GLY 48 CO 0.79 1.10 -0.06 -0.54 0.00 0.00 0.00 173.10 174.40 3fxt s GLU 49 N -3.30 3.37 0.11 2.90 2.02 0.18 -4.86 118.70 119.12 3fxt s GLU 49 Ca 0.71 -0.64 -0.30 0.00 0.02 0.00 0.00 54.97 54.76 3fxt s GLU 49 Cb -0.22 -2.95 -0.06 0.00 0.10 0.00 0.00 34.13 31.01 3fxt s GLU 49 CO 0.26 -0.14 1.00 -1.17 0.02 0.00 0.00 175.26 175.22 3fxt s LEU 50 N 1.32 4.48 0.33 1.80 2.96 -1.26 -0.20 118.68 128.12 3fxt s LEU 50 Ca 0.04 1.85 0.07 0.00 -0.22 0.00 0.00 54.13 55.87 3fxt s LEU 50 Cb -0.14 -3.59 -0.03 0.00 0.50 0.00 0.00 46.19 42.93 3fxt s LEU 50 CO -0.03 -0.13 0.27 1.51 -1.32 0.00 0.00 176.35 176.65 3fxt s ASP 51 N 0.12 5.25 0.65 3.68 1.47 -0.02 -4.99 116.67 122.83 3fxt s ASP 51 Ca 0.48 -0.50 0.40 0.00 1.18 0.00 0.00 52.55 54.12 3fxt s ASP 51 Cb -0.25 -0.98 2.24 0.00 -0.34 0.00 0.00 42.92 43.59 3fxt s ASP 51 CO 0.31 -0.32 2.31 0.08 0.68 0.00 0.00 175.17 178.22 3fxt h ARG 52 N 1.29 0.00 -0.41 2.11 0.11 -1.98 -0.39 114.38 115.11 3fxt h ARG 52 Ca -0.45 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.63 3fxt h ARG 52 Cb 1.25 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.33 3fxt h ARG 52 CO 0.59 0.00 0.00 1.19 0.10 0.00 0.00 179.97 181.85 3fxt n PHE 53 N -3.24 0.54 -0.45 4.08 3.72 -1.26 -4.94 117.46 115.91 3fxt n PHE 53 Ca -0.03 -0.27 0.00 0.00 -0.05 0.00 0.00 57.45 57.10 3fxt n PHE 53 Cb 0.11 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 38.65 3fxt n PHE 53 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 3fxt n GLY 54 N 1.38 0.75 3.89 1.37 0.00 -0.16 -4.67 105.19 107.75 3fxt n GLY 54 Ca 0.19 -0.25 -0.30 0.00 0.00 0.00 0.00 46.02 45.66 3fxt n GLY 54 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3fxt s GLY 55 N -2.22 1.88 -0.13 -0.02 0.00 -1.25 0.48 107.32 106.05 3fxt s GLY 55 Ca 0.00 -0.32 0.00 0.00 0.00 0.00 0.00 44.72 44.40 3fxt s GLY 55 CO 0.00 -0.16 -0.14 -0.42 0.00 0.00 0.00 173.10 172.38 3fxt s ILE 56 N -2.33 2.97 -0.12 0.90 -1.09 -0.13 -0.85 121.20 120.56 3fxt s ILE 56 Ca 0.49 -0.69 -0.01 0.00 -2.23 0.00 0.00 60.65 58.21 3fxt s ILE 56 Cb -0.10 -2.24 -0.02 0.00 -1.58 0.00 0.00 42.46 38.52 3fxt s ILE 56 CO 0.32 0.53 -0.08 -0.44 -1.23 0.00 0.00 174.94 174.04 3fxt s SER 57 N 0.34 4.45 -0.13 3.58 0.01 0.73 -0.36 113.70 122.30 3fxt s SER 57 Ca -0.11 -0.17 0.02 0.00 1.31 0.00 0.00 55.95 56.99 3fxt s SER 57 Cb -0.16 -1.49 0.01 0.00 0.21 0.00 0.00 66.02 64.60 3fxt s SER 57 CO 0.06 0.23 -0.18 -0.69 0.41 0.00 0.00 173.24 173.07 3fxt s VAL 58 N -0.04 1.78 -0.30 3.43 1.01 0.05 0.48 120.40 126.80 3fxt s VAL 58 Ca -0.01 -0.80 -0.06 0.00 0.00 0.00 0.00 61.98 61.12 3fxt s VAL 58 Cb -0.14 -1.60 0.02 0.00 0.00 0.00 0.00 36.38 34.66 3fxt s VAL 58 CO 0.03 0.49 0.07 -0.13 0.00 0.00 0.00 175.10 175.56 3fxt s ARG 59 N 1.04 2.87 0.41 2.72 0.52 -1.26 -0.64 118.95 124.60 3fxt s ARG 59 Ca -0.04 -1.00 0.11 0.00 -0.52 0.00 0.00 55.73 54.28 3fxt s ARG 59 Cb -0.15 -3.35 0.85 0.00 0.52 0.00 0.00 34.95 32.83 3fxt s ARG 59 CO -0.04 -0.52 1.94 -0.07 0.02 0.00 0.00 175.30 176.62 3fxt h LEU 60 N 8.19 0.15 -1.31 2.53 -0.00 -1.61 0.45 115.31 123.72 3fxt h LEU 60 Ca -0.28 -0.03 0.12 0.00 -0.00 0.00 0.00 57.88 57.69 3fxt h LEU 60 Cb 1.11 -0.04 -0.06 0.00 -0.00 0.00 0.00 40.66 41.66 3fxt h LEU 60 CO 0.60 0.32 0.55 0.00 -0.00 0.00 0.00 178.44 179.90 3fxt h ALA 61 N 1.70 1.78 0.10 1.53 0.00 -1.83 0.29 119.26 122.83 3fxt h ALA 61 Ca 0.03 0.00 -0.28 0.00 0.00 0.00 0.00 54.91 54.66 3fxt h ALA 61 Cb 0.36 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 3fxt h ALA 61 CO 0.02 0.02 -1.49 0.00 0.00 0.00 0.00 179.25 177.80 3fxt h ARG 62 N 0.73 0.20 -0.60 0.00 3.08 -1.40 -3.21 114.38 113.18 3fxt h ARG 62 Ca 0.41 -0.35 -0.01 0.00 0.07 0.00 0.00 59.98 60.10 3fxt h ARG 62 Cb 0.56 0.13 -0.03 0.00 0.08 0.00 0.00 29.97 30.71 3fxt h ARG 62 CO -0.17 1.17 0.33 1.25 -1.07 0.00 0.00 179.97 181.48 3fxt h LEU 63 N -0.35 0.76 -6.22 3.04 5.85 -0.01 -3.34 115.31 115.03 3fxt h LEU 63 Ca -0.33 -0.09 -0.59 0.00 0.84 0.00 0.00 57.88 57.71 3fxt h LEU 63 Cb 1.73 -0.19 -0.41 0.00 0.37 0.00 0.00 40.66 42.16 3fxt h LEU 63 CO 0.02 0.63 -0.81 -0.67 -0.34 0.00 0.00 178.44 177.27 3fxt n ASP 64 N -4.57 2.05 -0.25 1.25 4.64 0.10 -4.96 116.55 114.81 3fxt n ASP 64 Ca 0.04 -3.07 -0.04 0.00 -1.38 0.00 0.00 54.79 50.34 3fxt n ASP 64 Cb 0.09 -0.66 0.07 0.00 -1.04 0.00 0.00 41.12 39.58 3fxt n ASP 64 CO 0.00 0.00 0.00 0.00 -0.82 0.00 0.00 177.20 176.38 3fxt h ALA 65 N 4.33 0.91 -0.31 -1.67 0.00 -1.68 -2.53 119.26 118.32 3fxt h ALA 65 Ca 0.15 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.03 3fxt h ALA 65 Cb 0.77 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 18.30 3fxt h ALA 65 CO 0.65 0.27 0.00 1.28 0.00 0.00 0.00 179.25 181.45 3fxt n LEU 66 N -4.63 1.96 -3.82 0.00 4.77 -1.26 -4.93 117.00 109.09 3fxt n LEU 66 Ca 0.07 -0.98 -0.29 0.00 -0.03 0.00 0.00 56.01 54.78 3fxt n LEU 66 Cb 0.05 -0.28 0.01 0.00 -2.33 0.00 0.00 43.42 40.88 3fxt n LEU 66 CO 0.34 0.43 -0.15 -0.67 -1.33 0.00 0.00 177.39 176.01 3fxt n ASP 67 N 0.41 -2.85 -0.00 -1.43 -0.08 -0.95 -4.91 116.55 106.73 3fxt n ASP 67 Ca 0.11 -1.01 0.00 0.00 -1.51 0.00 0.00 54.79 52.38 3fxt n ASP 67 Cb 0.34 -3.21 0.00 0.00 2.34 0.00 0.00 41.12 40.59 3fxt n ASP 67 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86 3fxt n ARG 68 N -4.32 1.54 -3.31 -0.67 1.74 -1.26 -5.05 116.66 105.33 3fxt n ARG 68 Ca -0.20 -1.14 -0.38 0.00 -0.77 0.00 0.00 57.85 55.36 3fxt n ARG 68 Cb 0.64 -1.00 -0.06 0.00 -1.02 0.00 0.00 32.46 31.01 3fxt n ARG 68 CO 0.00 0.00 0.00 -1.17 -1.52 0.00 0.00 177.63 174.94 3fxt s LEU 69 N -0.64 4.22 0.21 0.55 2.96 -1.26 -5.05 118.68 119.68 3fxt s LEU 69 Ca 0.00 0.73 -0.30 0.00 -0.22 0.00 0.00 54.13 54.34 3fxt s LEU 69 Cb 0.00 -2.67 -0.09 0.00 0.50 0.00 0.00 46.19 43.93 3fxt s LEU 69 CO 0.00 -0.06 1.25 -0.62 -1.32 0.00 0.00 176.35 175.60 3fxt s ASP 70 N 0.84 6.99 0.29 3.68 2.15 -1.26 -4.95 116.67 124.41 3fxt s ASP 70 Ca 0.24 2.35 0.01 0.00 0.43 0.00 0.00 52.55 55.59 3fxt s ASP 70 Cb -0.15 -2.61 0.53 0.00 -0.30 0.00 0.00 42.92 40.38 3fxt s ASP 70 CO 0.10 -0.44 1.88 0.00 -0.17 0.00 0.00 175.17 176.54 3fxt h ALA 71 N 5.00 1.51 -0.20 3.66 0.00 -1.97 -1.53 119.26 125.74 3fxt h ALA 71 Ca -0.45 -0.01 -0.21 0.00 0.00 0.00 0.00 54.91 54.25 3fxt h ALA 71 Cb 1.22 -0.25 0.01 0.00 0.00 0.00 0.00 17.79 18.76 3fxt h ALA 71 CO 0.74 0.30 -0.68 0.00 0.00 0.00 0.00 179.25 179.61 3fxt h ALA 72 N 1.51 0.40 -0.65 0.00 0.00 -1.94 -1.33 119.26 117.25 3fxt h ALA 72 Ca 0.44 -0.57 -0.04 0.00 0.00 0.00 0.00 54.91 54.74 3fxt h ALA 72 Cb 0.32 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.04 3fxt h ALA 72 CO -0.19 0.69 0.24 0.00 0.00 0.00 0.00 179.25 179.99 3fxt h ALA 73 N 0.64 1.20 -0.33 0.00 0.00 -1.87 -1.13 119.26 117.77 3fxt h ALA 73 Ca -0.03 -0.18 -0.03 0.00 0.00 0.00 0.00 54.91 54.68 3fxt h ALA 73 Cb 1.30 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 18.82 3fxt h ALA 73 CO 0.14 0.58 0.10 0.35 0.00 0.00 0.00 179.25 180.41 3fxt h PHE 74 N 0.95 0.53 -0.56 0.00 3.57 -1.07 -1.55 116.94 118.81 3fxt h PHE 74 Ca 0.22 -0.06 0.06 0.00 3.53 0.00 0.00 57.97 61.72 3fxt h PHE 74 Cb 0.21 -0.15 -0.05 0.00 2.79 0.00 0.00 35.95 38.74 3fxt h PHE 74 CO 0.02 0.54 0.27 0.37 -2.23 0.00 0.00 178.31 177.28 3fxt h GLN 75 N 0.37 0.50 -0.16 1.11 4.15 -0.81 0.15 115.11 120.42 3fxt h GLN 75 Ca 0.10 -0.03 0.01 0.00 0.77 0.00 0.00 58.65 59.50 3fxt h GLN 75 Cb 0.26 -0.11 -0.01 0.00 0.21 0.00 0.00 27.48 27.83 3fxt h GLN 75 CO -0.00 0.33 0.09 -0.22 -1.93 0.00 0.00 178.83 177.10 3fxt h LYS 76 N 0.52 0.19 -0.84 1.69 3.64 -1.01 0.11 116.57 120.87 3fxt h LYS 76 Ca 0.26 -0.01 -0.03 0.00 -1.27 0.00 0.00 60.65 59.59 3fxt h LYS 76 Cb 0.19 -0.04 -0.04 0.00 -0.41 0.00 0.00 32.23 31.93 3fxt h LYS 76 CO -0.19 0.12 0.41 0.78 -2.27 0.00 0.00 179.45 178.30 3fxt h GLY 77 N 0.19 1.30 1.04 5.01 0.00 -0.95 -2.22 103.07 107.44 3fxt h GLY 77 Ca 0.06 -0.64 -0.11 0.00 0.00 0.00 0.00 47.33 46.64 3fxt h GLY 77 CO -0.03 0.61 -0.15 -2.00 0.00 0.00 0.00 176.54 174.96 3fxt h LEU 78 N 1.19 0.90 -0.93 3.11 5.85 -0.24 0.08 115.31 125.28 3fxt h LEU 78 Ca 0.29 -0.38 -0.05 0.00 0.84 0.00 0.00 57.88 58.58 3fxt h LEU 78 Cb 0.11 -0.25 -0.03 0.00 0.37 0.00 0.00 40.66 40.87 3fxt h LEU 78 CO -0.04 1.08 0.23 -0.61 -0.34 0.00 0.00 178.44 178.76 3fxt h GLN 79 N 0.71 1.02 -0.31 1.25 4.15 -0.61 0.17 115.11 121.48 3fxt h GLN 79 Ca 0.11 -0.19 -0.15 0.00 0.77 0.00 0.00 58.65 59.19 3fxt h GLN 79 Cb 0.71 -0.16 -0.00 0.00 0.21 0.00 0.00 27.48 28.23 3fxt h GLN 79 CO 0.05 0.85 -0.38 0.00 -1.93 0.00 0.00 178.83 177.42 3fxt h ALA 80 N 1.26 0.47 -0.51 3.38 0.00 -1.24 -2.63 119.26 119.99 3fxt h ALA 80 Ca 0.22 -0.45 -0.05 0.00 0.00 0.00 0.00 54.91 54.63 3fxt h ALA 80 Cb 0.25 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.92 3fxt h ALA 80 CO -0.01 0.56 0.11 0.00 0.00 0.00 0.00 179.25 179.91 3fxt h ALA 81 N 0.71 0.67 -0.43 0.00 0.00 -0.69 -2.26 119.26 117.26 3fxt h ALA 81 Ca 0.04 -0.22 -0.01 0.00 0.00 0.00 0.00 54.91 54.72 3fxt h ALA 81 Cb 0.98 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.55 3fxt h ALA 81 CO 0.09 0.38 0.24 0.28 0.00 0.00 0.00 179.25 180.24 3fxt h VAL 82 N 0.71 1.16 -0.78 0.00 2.07 -0.98 0.31 116.25 118.73 3fxt h VAL 82 Ca 0.16 -0.41 0.03 0.00 0.82 0.00 0.00 66.70 67.29 3fxt h VAL 82 Cb 0.36 0.64 -0.05 0.00 -1.52 0.00 0.00 31.29 30.72 3fxt h VAL 82 CO 0.00 0.17 0.50 1.56 0.02 0.00 0.00 177.57 179.82 3fxt h GLN 83 N 0.57 0.95 0.22 1.57 4.20 -1.31 -0.51 115.11 120.80 3fxt h GLN 83 Ca 0.15 -0.06 -0.01 0.00 0.06 0.00 0.00 58.65 58.79 3fxt h GLN 83 Cb 0.06 -0.22 0.00 0.00 0.30 0.00 0.00 27.48 27.62 3fxt h GLN 83 CO -0.02 0.63 -0.10 0.37 -0.67 0.00 0.00 178.83 179.03 3fxt h GLN 84 N 0.98 -0.28 -0.76 1.46 5.75 -1.09 -1.97 115.11 119.21 3fxt h GLN 84 Ca 0.31 0.02 0.02 0.00 -0.15 0.00 0.00 58.65 58.84 3fxt h GLN 84 Cb -0.02 0.06 -0.04 0.00 1.07 0.00 0.00 27.48 28.56 3fxt h GLN 84 CO -0.10 -0.10 0.50 -1.49 -2.65 0.00 0.00 178.83 174.99 3fxt h TRP 85 N -0.40 0.93 -0.02 3.99 6.55 -0.75 -1.07 115.95 125.19 3fxt h TRP 85 Ca -0.03 0.02 0.01 0.00 0.95 0.00 0.00 58.89 59.84 3fxt h TRP 85 Cb 0.31 -0.32 -0.01 0.00 -0.86 0.00 0.00 29.16 28.28 3fxt h TRP 85 CO -0.03 0.58 -0.04 0.00 -1.05 0.00 0.00 178.44 177.89 3fxt h ARG 86 N 1.00 -0.06 -0.11 0.49 3.08 -1.00 -0.88 114.38 116.89 3fxt h ARG 86 Ca 0.28 0.00 -0.04 0.00 0.07 0.00 0.00 59.98 60.30 3fxt h ARG 86 Cb -0.07 0.01 -0.01 0.00 0.08 0.00 0.00 29.97 29.98 3fxt h ARG 86 CO -0.07 -0.04 -0.09 0.66 -1.07 0.00 0.00 179.97 179.36 3fxt h SER 87 N -0.07 0.15 -0.38 7.04 4.64 -0.46 0.61 113.55 125.09 3fxt h SER 87 Ca 0.02 -0.02 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3fxt h SER 87 Cb 0.10 -0.04 0.00 0.00 -0.31 0.00 0.00 62.40 62.15 3fxt h SER 87 CO -0.06 0.27 0.00 -1.84 -0.87 0.00 0.00 176.83 174.34 3fxt n GLU 88 N -4.34 1.93 -1.13 4.77 0.28 -0.51 -4.94 120.64 116.69 3fxt n GLU 88 Ca -0.01 -1.37 -0.04 0.00 -0.16 0.00 0.00 57.16 55.57 3fxt n GLU 88 Cb 0.22 -1.32 -0.02 0.00 1.43 0.00 0.00 31.44 31.75 3fxt n GLU 88 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 3fxt n GLY 89 N 1.06 0.71 3.69 -1.84 0.00 0.20 -5.02 105.19 104.01 3fxt n GLY 89 Ca 0.13 -0.87 -0.32 0.00 0.00 0.00 0.00 46.02 44.96 3fxt n GLY 89 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3fxt s ARG 90 N -2.36 1.36 -0.14 1.61 1.81 -0.39 -4.97 118.95 115.87 3fxt s ARG 90 Ca 0.00 1.56 -0.19 0.00 -1.72 0.00 0.00 55.73 55.38 3fxt s ARG 90 Cb 0.00 -1.77 -0.25 0.00 -0.45 0.00 0.00 34.95 32.49 3fxt s ARG 90 CO 0.00 -2.38 0.47 1.15 -0.68 0.00 0.00 175.30 173.86 3fxt h THR 91 N -1.49 1.07 -2.59 0.02 2.02 -0.25 -3.38 112.91 108.32 3fxt h THR 91 Ca -0.44 -2.32 0.08 0.00 0.77 0.00 0.00 66.41 64.50 3fxt h THR 91 Cb 1.27 2.64 -0.11 0.00 -1.74 0.00 0.00 68.15 70.21 3fxt h THR 91 CO 0.44 0.58 0.38 0.00 0.37 0.00 0.00 175.52 177.29 3fxt s ALA 92 N -2.41 -1.65 -0.08 6.16 0.00 -1.25 -1.59 121.76 120.94 3fxt s ALA 92 Ca -0.23 0.51 0.03 0.00 0.00 0.00 0.00 51.96 52.27 3fxt s ALA 92 Cb 0.04 0.65 0.01 0.00 0.00 0.00 0.00 23.12 23.82 3fxt s ALA 92 CO 0.70 -0.83 -0.16 0.08 0.00 0.00 0.00 175.76 175.55 3fxt s VAL 93 N -3.43 1.41 -0.16 0.00 1.01 0.31 -0.95 120.40 118.58 3fxt s VAL 93 Ca 0.06 -0.64 -0.01 0.00 0.00 0.00 0.00 61.98 61.39 3fxt s VAL 93 Cb -0.02 -1.26 -0.01 0.00 0.00 0.00 0.00 36.38 35.09 3fxt s VAL 93 CO -0.06 0.42 -0.11 0.26 0.00 0.00 0.00 175.10 175.61 3fxt s TRP 94 N 0.57 2.85 -0.17 5.22 0.52 0.51 -1.63 118.94 126.81 3fxt s TRP 94 Ca -0.16 -0.80 -0.02 0.00 0.02 0.00 0.00 56.10 55.14 3fxt s TRP 94 Cb -0.16 -1.92 -0.01 0.00 -1.15 0.00 0.00 33.47 30.22 3fxt s TRP 94 CO 0.05 -0.35 -0.08 -0.51 0.02 0.00 0.00 176.95 176.08 3fxt s LEU 95 N 0.73 2.85 -0.26 2.99 1.43 -0.08 -0.77 118.68 125.56 3fxt s LEU 95 Ca -0.05 -0.33 -0.05 0.00 -1.03 0.00 0.00 54.13 52.67 3fxt s LEU 95 Cb -0.15 -1.68 0.01 0.00 0.03 0.00 0.00 46.19 44.39 3fxt s LEU 95 CO 0.02 0.09 0.00 -1.00 0.23 0.00 0.00 176.35 175.69 3fxt s HIS 96 N 0.82 3.06 -0.17 0.29 3.76 0.18 -0.88 115.29 122.36 3fxt s HIS 96 Ca -0.03 -1.08 0.00 0.00 -0.15 0.00 0.00 55.06 53.81 3fxt s HIS 96 Cb -0.15 -2.15 0.03 0.00 1.11 0.00 0.00 32.58 31.42 3fxt s HIS 96 CO 0.01 -0.59 -0.11 0.42 -0.85 0.00 0.00 174.74 173.62 3fxt s ILE 97 N 1.45 1.51 0.59 0.60 1.01 -0.45 -1.35 121.20 124.56 3fxt s ILE 97 Ca 0.03 -0.76 -0.20 0.00 0.00 0.00 0.00 60.65 59.73 3fxt s ILE 97 Cb -0.16 -1.52 -0.03 0.00 0.01 0.00 0.00 42.46 40.76 3fxt s ILE 97 CO -0.01 0.30 1.30 -2.84 0.00 0.00 0.00 174.94 173.69 3fxt s PRO 98 N 1.48 2.89 0.24 2.79 0.02 -1.26 -1.36 135.00 139.79 3fxt s PRO 98 Ca 0.02 2.08 -0.06 0.00 0.02 0.00 0.00 61.00 63.07 3fxt s PRO 98 Cb -0.14 -2.04 0.33 0.00 0.02 0.00 0.00 34.50 32.66 3fxt s PRO 98 CO -0.09 -1.34 1.84 0.97 -0.33 0.00 0.00 177.00 178.04 3fxt h ILE 99 N 1.00 1.00 0.00 2.83 2.10 -1.47 -0.08 117.51 122.90 3fxt h ILE 99 Ca -0.51 -0.30 0.00 0.00 1.08 0.00 0.00 64.86 65.13 3fxt h ILE 99 Cb 1.31 0.04 0.00 0.00 -1.09 0.00 0.00 36.82 37.09 3fxt h ILE 99 CO 0.55 0.16 0.00 0.18 -1.08 0.00 0.00 178.15 177.96 3fxt n LEU 100 N -4.67 0.00 -0.82 2.19 4.32 -1.26 -1.85 117.00 114.90 3fxt n LEU 100 Ca 0.12 0.37 0.04 0.00 -0.02 0.00 0.00 56.01 56.52 3fxt n LEU 100 Cb 0.19 -0.37 0.21 0.00 -1.62 0.00 0.00 43.42 41.84 3fxt n LEU 100 CO 0.30 -0.21 0.65 0.00 -1.22 0.00 0.00 177.39 176.91 3fxt n GLN 101 N -1.37 2.12 0.00 3.23 6.02 -0.05 -4.72 117.38 122.62 3fxt n GLN 101 Ca 0.05 -2.96 0.07 0.00 -0.01 0.00 0.00 57.00 54.15 3fxt n GLN 101 Cb 0.12 -1.76 0.38 0.00 1.02 0.00 0.00 30.24 30.00 3fxt n GLN 101 CO 0.00 0.00 0.00 0.43 -1.01 0.00 0.00 177.06 176.48 3fxt n SER 102 N -0.95 0.00 0.32 1.08 7.64 -0.77 -2.19 113.62 118.75 3fxt n SER 102 Ca 0.25 -0.20 0.21 0.00 1.01 0.00 0.00 58.87 60.14 3fxt n SER 102 Cb 0.88 -0.13 1.11 0.00 -1.01 0.00 0.00 64.21 65.07 3fxt n SER 102 CO 0.00 0.00 0.00 0.08 -3.01 0.00 0.00 175.04 172.11 3fxt h ARG 103 N 0.00 0.00 0.00 1.43 0.11 -1.86 -1.82 114.38 112.24 3fxt h ARG 103 Ca 0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 3fxt h ARG 103 Cb 0.06 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.14 3fxt h ARG 103 CO 0.00 0.00 -0.07 1.19 0.10 0.00 0.00 179.97 181.19 3fxt n PHE 104 N -3.23 0.42 0.20 4.08 3.72 -0.93 -4.21 117.46 117.51 3fxt n PHE 104 Ca -0.03 0.12 -0.14 0.00 -0.05 0.00 0.00 57.45 57.36 3fxt n PHE 104 Cb 0.12 -0.68 -0.08 0.00 -0.94 0.00 0.00 39.48 37.90 3fxt n PHE 104 CO 0.00 0.00 0.00 0.82 -0.05 0.00 0.00 176.76 177.53 3fxt h ILE 105 N 0.00 0.58 -0.41 4.37 2.04 -1.56 -2.90 117.51 119.63 3fxt h ILE 105 Ca 0.00 -0.46 0.01 0.00 1.00 0.00 0.00 64.86 65.41 3fxt h ILE 105 Cb 0.61 0.79 -0.02 0.00 -0.74 0.00 0.00 36.82 37.46 3fxt h ILE 105 CO 0.00 0.08 0.26 0.00 0.00 0.00 0.00 178.15 178.49 3fxt h ALA 106 N -0.34 0.51 -0.75 1.87 0.00 -1.76 0.34 119.26 119.14 3fxt h ALA 106 Ca -0.05 -0.02 0.08 0.00 0.00 0.00 0.00 54.91 54.92 3fxt h ALA 106 Cb 0.53 -0.14 -0.07 0.00 0.00 0.00 0.00 17.79 18.11 3fxt h ALA 106 CO 0.09 -0.06 0.41 -1.35 0.00 0.00 0.00 179.25 178.34 3fxt h PRO 107 N 0.52 0.69 -0.57 0.00 0.11 -1.78 -0.48 132.00 130.49 3fxt h PRO 107 Ca 0.15 -0.04 -0.02 0.00 0.11 0.00 0.00 66.00 66.20 3fxt h PRO 107 Cb -0.03 -0.16 -0.03 0.00 0.11 0.00 0.00 31.00 30.90 3fxt h PRO 107 CO -0.05 0.46 0.26 0.00 -0.21 0.00 0.00 178.00 178.45 3fxt h ALA 108 N 1.42 0.74 -0.92 -0.75 0.00 -0.92 -2.77 119.26 116.05 3fxt h ALA 108 Ca 0.36 -0.14 0.02 0.00 0.00 0.00 0.00 54.91 55.15 3fxt h ALA 108 Cb 0.31 -0.22 -0.05 0.00 0.00 0.00 0.00 17.79 17.83 3fxt h ALA 108 CO -0.24 0.31 0.61 0.00 0.00 0.00 0.00 179.25 179.94 3fxt h ALA 109 N 1.10 1.37 0.00 0.00 0.00 0.36 -1.45 119.26 120.64 3fxt h ALA 109 Ca 0.19 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.04 3fxt h ALA 109 Cb 0.14 -0.36 -0.00 0.00 0.00 0.00 0.00 17.79 17.58 3fxt h ALA 109 CO -0.02 0.57 -0.03 0.66 0.00 0.00 0.00 179.25 180.42 3fxt h SER 110 N 1.22 0.00 -0.03 0.00 4.64 -0.83 -1.67 113.55 116.88 3fxt h SER 110 Ca 0.35 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.67 3fxt h SER 110 Cb -0.08 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.01 3fxt h SER 110 CO -0.09 0.03 0.00 0.18 -0.87 0.00 0.00 176.83 176.08 3fxt n LEU 111 N -3.21 1.71 0.00 5.97 4.77 -0.58 -4.91 117.00 120.74 3fxt n LEU 111 Ca -0.01 -0.59 0.00 0.00 -0.03 0.00 0.00 56.01 55.38 3fxt n LEU 111 Cb 0.21 -0.01 0.00 0.00 -2.33 0.00 0.00 43.42 41.29 3fxt n LEU 111 CO 0.25 0.29 0.00 0.61 -1.33 0.00 0.00 177.39 177.22 3fxt n GLY 112 N 1.20 1.03 3.75 -0.72 0.00 -0.63 -5.10 105.19 104.71 3fxt n GLY 112 Ca 0.18 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.80 3fxt n GLY 112 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3fxt s PHE 113 N -2.00 3.56 0.26 1.61 0.40 -0.99 -4.79 117.98 116.02 3fxt s PHE 113 Ca 0.00 1.62 0.11 0.00 -0.60 0.00 0.00 56.93 58.06 3fxt s PHE 113 Cb 0.00 -3.30 -0.05 0.00 0.51 0.00 0.00 43.02 40.18 3fxt s PHE 113 CO 0.00 -0.68 -0.17 0.00 0.70 0.00 0.00 175.22 175.07 3fxt s PHE 115 N -2.30 2.89 -0.15 0.00 0.08 -1.26 -0.46 117.98 116.79 3fxt s PHE 115 Ca 0.28 1.34 -0.04 0.00 0.12 0.00 0.00 56.93 58.63 3fxt s PHE 115 Cb -0.06 -3.79 -0.07 0.00 -0.57 0.00 0.00 43.02 38.53 3fxt s PHE 115 CO 0.15 -2.23 -0.17 1.58 -0.10 0.00 0.00 175.22 174.45 3fxt n HIS 116 N 0.66 0.00 -3.73 0.36 -0.00 0.64 -4.78 115.22 108.37 3fxt n HIS 116 Ca 0.00 0.00 -0.14 0.00 -0.00 0.00 0.00 57.72 57.59 3fxt n HIS 116 Cb 0.41 -0.53 -0.09 0.00 -0.00 0.00 0.00 29.99 29.78 3fxt n HIS 116 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 3fxt s HIS 117 N -2.27 -0.32 -0.31 1.57 5.65 -1.10 -5.02 115.29 113.49 3fxt s HIS 117 Ca -0.20 0.64 0.02 0.00 0.25 0.00 0.00 55.06 55.77 3fxt s HIS 117 Cb 0.07 0.15 0.09 0.00 -1.18 0.00 0.00 32.58 31.71 3fxt s HIS 117 CO 0.28 -0.35 0.05 0.00 -0.65 0.00 0.00 174.74 174.07 3fxt s ALA 118 N -0.76 2.23 1.00 1.58 0.00 -1.26 -0.45 121.76 124.10 3fxt s ALA 118 Ca -0.08 -2.01 0.00 0.00 0.00 0.00 0.00 51.96 49.86 3fxt s ALA 118 Cb -0.04 -1.75 0.00 0.00 0.00 0.00 0.00 23.12 21.33 3fxt s ALA 118 CO 0.03 -1.59 0.00 0.39 0.00 0.00 0.00 175.76 174.59 3fxt n GLU 119 N 4.55 0.45 0.18 0.00 1.02 0.73 -4.97 120.64 122.58 3fxt n GLU 119 Ca -0.01 0.00 -0.11 0.00 -0.02 0.00 0.00 57.16 57.02 3fxt n GLU 119 Cb 0.42 0.00 -0.06 0.00 -0.02 0.00 0.00 31.44 31.78 3fxt n GLU 119 CO 0.00 0.00 0.00 1.03 1.18 0.00 0.00 177.13 179.34 3fxt h SER 120 N -0.23 -0.43 -0.13 1.62 0.87 -2.03 -3.38 113.55 109.84 3fxt h SER 120 Ca 0.00 -0.11 -0.05 0.00 -1.23 0.00 0.00 61.79 60.40 3fxt h SER 120 Cb 0.00 0.11 -0.03 0.00 -0.44 0.00 0.00 62.40 62.04 3fxt h SER 120 CO 0.00 0.01 -0.17 -0.90 -0.53 0.00 0.00 176.83 175.23 3fxt n ASP 121 N -5.13 2.42 -3.49 6.23 5.75 -1.26 -4.99 116.55 116.09 3fxt n ASP 121 Ca -0.08 -3.51 -0.11 0.00 -0.01 0.00 0.00 54.79 51.08 3fxt n ASP 121 Cb 0.26 -0.53 -0.02 0.00 -1.03 0.00 0.00 41.12 39.80 3fxt n ASP 121 CO 0.00 0.00 0.00 -0.94 -0.11 0.00 0.00 177.20 176.15 3fxt s SER 122 N -2.75 -0.49 0.24 -1.12 1.04 -1.26 -1.13 113.70 108.22 3fxt s SER 122 Ca 0.39 -0.08 0.03 0.00 0.48 0.00 0.00 55.95 56.77 3fxt s SER 122 Cb 0.35 0.57 -0.05 0.00 0.10 0.00 0.00 66.02 66.99 3fxt s SER 122 CO -0.00 -0.95 0.02 -0.94 0.98 0.00 0.00 173.24 172.35 3fxt s SER 123 N -2.73 1.71 -0.05 7.02 1.04 -0.47 -0.20 113.70 120.03 3fxt s SER 123 Ca 0.03 -1.26 0.01 0.00 0.48 0.00 0.00 55.95 55.22 3fxt s SER 123 Cb -0.02 0.04 0.02 0.00 0.10 0.00 0.00 66.02 66.16 3fxt s SER 123 CO -0.10 -0.56 -0.07 -0.89 0.98 0.00 0.00 173.24 172.60 3fxt s THR 124 N -3.49 0.73 0.19 2.02 2.01 0.40 -1.34 115.64 116.16 3fxt s THR 124 Ca 0.30 -0.24 0.09 0.00 0.31 0.00 0.00 61.69 62.15 3fxt s THR 124 Cb 0.06 -0.71 -0.04 0.00 0.01 0.00 0.00 72.50 71.82 3fxt s THR 124 CO 0.10 0.26 -0.08 -0.76 -0.69 0.00 0.00 174.62 173.45 3fxt s LEU 125 N 0.81 3.03 0.01 4.42 1.43 -0.06 -0.26 118.68 128.06 3fxt s LEU 125 Ca -0.13 -0.57 0.03 0.00 -1.03 0.00 0.00 54.13 52.43 3fxt s LEU 125 Cb -0.15 -1.69 -0.01 0.00 0.03 0.00 0.00 46.19 44.37 3fxt s LEU 125 CO 0.01 0.09 -0.09 0.42 0.23 0.00 0.00 176.35 177.02 3fxt s THR 126 N -1.77 0.66 -0.07 5.49 -4.23 0.40 -0.90 115.64 115.21 3fxt s THR 126 Ca 0.26 -0.62 -0.00 0.00 -1.18 0.00 0.00 61.69 60.14 3fxt s THR 126 Cb -0.09 -0.61 0.02 0.00 1.34 0.00 0.00 72.50 73.17 3fxt s THR 126 CO 0.16 -0.00 -0.03 -0.22 -0.54 0.00 0.00 174.62 173.98 3fxt s LEU 127 N -0.70 1.00 -0.19 4.79 2.96 -0.65 -1.76 118.68 124.13 3fxt s LEU 127 Ca -0.01 -0.15 -0.16 0.00 -0.22 0.00 0.00 54.13 53.60 3fxt s LEU 127 Cb -0.05 -0.54 -0.04 0.00 0.50 0.00 0.00 46.19 46.05 3fxt s LEU 127 CO 0.00 -0.12 0.38 0.26 -1.32 0.00 0.00 176.35 175.55 3fxt s TRP 128 N 1.51 3.39 -0.20 5.38 0.52 -1.26 -0.53 118.94 127.75 3fxt s TRP 128 Ca -0.01 0.62 0.15 0.00 0.02 0.00 0.00 56.10 56.87 3fxt s TRP 128 Cb -0.13 -2.49 -0.24 0.00 -1.15 0.00 0.00 33.47 29.46 3fxt s TRP 128 CO -0.04 0.04 0.06 1.28 0.02 0.00 0.00 176.95 178.32 3fxt n LEU 129 N 4.29 0.53 -0.44 2.99 4.77 -0.62 -4.98 117.00 123.54 3fxt n LEU 129 Ca -0.09 0.01 0.14 0.00 -0.03 0.00 0.00 56.01 56.04 3fxt n LEU 129 Cb 0.51 0.25 0.56 0.00 -2.33 0.00 0.00 43.42 42.42 3fxt n LEU 129 CO 0.40 0.56 0.89 -1.14 -1.33 0.00 0.00 177.39 176.77