#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3fxt n SER 43 N 0.00 -0.22 -4.70 1.08 3.41 -1.26 -5.13 113.62 106.81 3fxt n SER 43 Ca 0.00 -1.34 -0.42 0.00 -0.26 0.00 0.00 58.87 56.85 3fxt n SER 43 Cb 0.00 0.42 -0.03 0.00 -0.26 0.00 0.00 64.21 64.34 3fxt n SER 43 CO 0.00 0.00 0.00 -0.32 -0.16 0.00 0.00 175.04 174.56 3fxt s MET 44 N -2.15 4.16 -0.39 4.33 -2.45 -1.26 -4.97 119.30 116.58 3fxt s MET 44 Ca 0.05 2.49 -0.26 0.00 -1.25 0.00 0.00 55.69 56.73 3fxt s MET 44 Cb -0.00 -3.51 0.02 0.00 1.25 0.00 0.00 34.83 32.58 3fxt s MET 44 CO 0.04 -0.78 0.95 0.34 1.05 0.00 0.00 175.02 176.61 3fxt s ASP 45 N 2.35 6.66 0.00 1.11 2.15 -1.26 -4.91 116.67 122.77 3fxt s ASP 45 Ca 0.77 0.53 0.28 0.00 0.43 0.00 0.00 52.55 54.56 3fxt s ASP 45 Cb -0.44 -2.47 1.05 0.00 -0.30 0.00 0.00 42.92 40.75 3fxt s ASP 45 CO 0.34 -0.91 1.75 0.18 -0.17 0.00 0.00 175.17 176.36 3fxt n LEU 46 N 6.90 0.64 -3.52 -1.34 4.32 -1.26 -4.96 117.00 117.78 3fxt n LEU 46 Ca 0.07 -0.07 -0.20 0.00 -0.02 0.00 0.00 56.01 55.80 3fxt n LEU 46 Cb 0.48 -0.17 0.06 0.00 -1.62 0.00 0.00 43.42 42.17 3fxt n LEU 46 CO 0.60 0.12 0.01 0.00 -1.22 0.00 0.00 177.39 176.90 3fxt n GLN 47 N -0.89 -4.59 -2.51 3.23 6.02 -1.26 -4.76 117.38 112.62 3fxt n GLN 47 Ca 0.13 0.73 -0.41 0.00 -0.01 0.00 0.00 57.00 57.44 3fxt n GLN 47 Cb 0.30 -5.43 -0.04 0.00 1.02 0.00 0.00 30.24 26.09 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 -4.09 2.78 -0.26 1.08 0.00 -1.26 -4.74 107.32 100.83 3fxt s GLY 48 Ca 0.14 0.80 -0.13 0.00 0.00 0.00 0.00 44.72 45.53 3fxt s GLY 48 CO 0.78 1.72 0.27 1.85 0.00 0.00 0.00 173.10 177.72 3fxt s GLU 49 N -0.04 4.02 0.18 2.90 2.12 0.37 -4.83 118.70 123.44 3fxt s GLU 49 Ca 0.51 -0.12 -0.30 0.00 0.36 0.00 0.00 54.97 55.42 3fxt s GLU 49 Cb -0.29 -3.62 -0.08 0.00 0.26 0.00 0.00 34.13 30.41 3fxt s GLU 49 CO 0.33 -0.15 1.08 -0.51 -0.54 0.00 0.00 175.26 175.47 3fxt s LEU 50 N 1.67 4.51 0.54 2.70 1.02 -1.26 -0.26 118.68 127.59 3fxt s LEU 50 Ca 0.11 2.07 0.08 0.00 0.02 0.00 0.00 54.13 56.42 3fxt s LEU 50 Cb -0.15 -3.61 0.06 0.00 0.02 0.00 0.00 46.19 42.51 3fxt s LEU 50 CO 0.09 -0.18 0.65 1.51 0.02 0.00 0.00 176.35 178.45 3fxt s ASP 51 N -0.23 5.04 0.37 2.29 1.47 -0.71 -4.97 116.67 119.93 3fxt s ASP 51 Ca 0.48 -0.89 0.27 0.00 1.18 0.00 0.00 52.55 53.59 3fxt s ASP 51 Cb -0.29 0.18 1.06 0.00 -0.34 0.00 0.00 42.92 43.53 3fxt s ASP 51 CO 0.35 -1.19 1.81 0.08 0.68 0.00 0.00 175.17 176.90 3fxt h ARG 52 N 0.41 0.00 -0.87 2.11 0.11 -1.97 -2.99 114.38 111.18 3fxt h ARG 52 Ca -0.33 0.00 -0.25 0.00 0.10 0.00 0.00 59.98 59.50 3fxt h ARG 52 Cb 1.29 0.00 -0.15 0.00 1.11 0.00 0.00 29.97 32.22 3fxt h ARG 52 CO 0.46 0.00 0.31 1.19 0.10 0.00 0.00 179.97 182.03 3fxt n PHE 53 N -2.60 2.13 -0.87 4.08 3.72 -1.26 -4.89 117.46 117.77 3fxt n PHE 53 Ca 0.02 -1.17 0.00 0.00 -0.05 0.00 0.00 57.45 56.25 3fxt n PHE 53 Cb 0.30 -0.66 0.00 0.00 -0.94 0.00 0.00 39.48 38.18 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 -0.28 0.32 3.96 1.37 0.00 -1.13 -4.66 105.19 104.77 3fxt n GLY 54 Ca 0.37 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 46.14 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 -2.00 1.75 -0.06 -0.02 0.00 -1.26 -1.92 107.32 103.81 3fxt s GLY 55 Ca 0.00 -1.35 -0.03 0.00 0.00 0.00 0.00 44.72 43.34 3fxt s GLY 55 CO 0.00 -0.79 0.14 -1.50 0.00 0.00 0.00 173.10 170.95 3fxt s ILE 56 N -3.34 -0.05 -0.12 0.90 2.07 -0.28 -1.74 121.20 118.64 3fxt s ILE 56 Ca 0.66 0.17 -0.00 0.00 -1.41 0.00 0.00 60.65 60.06 3fxt s ILE 56 Cb -0.07 -0.23 -0.02 0.00 0.13 0.00 0.00 42.46 42.27 3fxt s ILE 56 CO 0.46 0.07 -0.11 -0.44 -1.91 0.00 0.00 174.94 173.01 3fxt s SER 57 N 1.07 4.17 -0.14 4.50 0.01 0.64 -0.63 113.70 123.31 3fxt s SER 57 Ca -0.08 -0.26 0.01 0.00 1.31 0.00 0.00 55.95 56.93 3fxt s SER 57 Cb -0.11 -1.53 0.00 0.00 0.21 0.00 0.00 66.02 64.60 3fxt s SER 57 CO -0.05 0.20 -0.19 -0.69 0.41 0.00 0.00 173.24 172.92 3fxt s VAL 58 N 0.17 2.39 -0.17 3.43 1.01 0.11 -0.48 120.40 126.87 3fxt s VAL 58 Ca -0.06 -0.87 -0.02 0.00 0.00 0.00 0.00 61.98 61.03 3fxt s VAL 58 Cb -0.15 -1.98 -0.01 0.00 0.00 0.00 0.00 36.38 34.24 3fxt s VAL 58 CO 0.04 0.53 -0.10 -0.13 0.00 0.00 0.00 175.10 175.45 3fxt s ARG 59 N 0.75 3.38 0.42 2.72 0.52 -1.26 0.19 118.95 125.68 3fxt s ARG 59 Ca -0.07 -0.66 0.22 0.00 -0.52 0.00 0.00 55.73 54.70 3fxt s ARG 59 Cb -0.16 -2.79 0.88 0.00 0.52 0.00 0.00 34.95 33.41 3fxt s ARG 59 CO 0.00 0.04 1.82 -0.07 0.02 0.00 0.00 175.30 177.12 3fxt h LEU 60 N 7.28 0.00 -1.51 2.53 -0.00 -1.46 -1.82 115.31 120.33 3fxt h LEU 60 Ca -0.33 0.00 -0.05 0.00 -0.00 0.00 0.00 57.88 57.50 3fxt h LEU 60 Cb 1.19 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 41.84 3fxt h LEU 60 CO 0.59 0.27 -0.25 0.00 -0.00 0.00 0.00 178.44 179.05 3fxt h ALA 61 N 1.73 1.41 0.11 1.53 0.00 -1.84 0.29 119.26 122.49 3fxt h ALA 61 Ca -0.00 -0.23 -0.25 0.00 0.00 0.00 0.00 54.91 54.42 3fxt h ALA 61 Cb 0.75 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.50 3fxt h ALA 61 CO 0.04 0.31 -1.28 0.00 0.00 0.00 0.00 179.25 178.33 3fxt h ARG 62 N 0.00 0.24 -0.30 0.00 3.08 -1.84 -3.24 114.38 112.32 3fxt h ARG 62 Ca -0.00 -0.42 -0.15 0.00 0.07 0.00 0.00 59.98 59.48 3fxt h ARG 62 Cb 0.50 0.15 -0.00 0.00 0.08 0.00 0.00 29.97 30.70 3fxt h ARG 62 CO 0.03 1.20 -0.39 1.25 -1.07 0.00 0.00 179.97 180.99 3fxt h LEU 63 N -0.35 0.86 -5.78 3.04 5.85 -1.23 -3.35 115.31 114.35 3fxt h LEU 63 Ca -0.27 -0.50 -0.55 0.00 0.84 0.00 0.00 57.88 57.40 3fxt h LEU 63 Cb 1.71 -0.24 -0.41 0.00 0.37 0.00 0.00 40.66 42.09 3fxt h LEU 63 CO 0.07 1.19 -0.87 -0.67 -0.34 0.00 0.00 178.44 177.82 3fxt n ASP 64 N -4.15 2.61 -0.21 1.25 4.64 0.10 -4.94 116.55 115.85 3fxt n ASP 64 Ca -0.04 -3.29 0.06 0.00 -1.38 0.00 0.00 54.79 50.14 3fxt n ASP 64 Cb 0.54 -0.61 0.33 0.00 -1.04 0.00 0.00 41.12 40.34 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 3.37 1.66 -0.06 -1.67 0.00 -1.69 -0.86 119.26 120.00 3fxt h ALA 65 Ca 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.01 3fxt h ALA 65 Cb 0.73 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.31 3fxt h ALA 65 CO 0.67 0.22 0.00 1.28 0.00 0.00 0.00 179.25 181.42 3fxt n LEU 66 N -4.48 1.55 -3.45 0.00 4.77 -1.26 -4.96 117.00 109.17 3fxt n LEU 66 Ca 0.11 -0.56 -0.18 0.00 -0.03 0.00 0.00 56.01 55.35 3fxt n LEU 66 Cb 0.22 -0.03 0.07 0.00 -2.33 0.00 0.00 43.42 41.35 3fxt n LEU 66 CO 0.33 0.28 0.05 -0.67 -1.33 0.00 0.00 177.39 176.06 3fxt n ASP 67 N 0.22 -3.04 0.00 -1.43 2.03 -0.33 -4.93 116.55 109.07 3fxt n ASP 67 Ca 0.18 -0.69 0.00 0.00 0.52 0.00 0.00 54.79 54.80 3fxt n ASP 67 Cb 0.35 -4.88 0.00 0.00 -0.72 0.00 0.00 41.12 35.87 3fxt n ASP 67 CO 0.00 0.00 0.00 0.54 -1.92 0.00 0.00 177.20 175.82 3fxt n ARG 68 N -3.96 -0.43 -2.97 -0.67 1.74 -1.26 -5.05 116.66 104.05 3fxt n ARG 68 Ca -0.24 -0.52 -0.40 0.00 -0.77 0.00 0.00 57.85 55.92 3fxt n ARG 68 Cb 0.66 -0.92 -0.04 0.00 -1.02 0.00 0.00 32.46 31.14 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 -0.10 4.30 0.26 0.55 2.96 -1.26 -5.02 118.68 120.38 3fxt s LEU 69 Ca 0.00 1.26 -0.29 0.00 -0.22 0.00 0.00 54.13 54.87 3fxt s LEU 69 Cb 0.00 -3.18 -0.09 0.00 0.50 0.00 0.00 46.19 43.42 3fxt s LEU 69 CO 0.00 -0.18 1.16 -0.62 -1.32 0.00 0.00 176.35 175.40 3fxt s ASP 70 N 0.89 7.13 0.24 3.68 2.15 -1.26 -4.95 116.67 124.55 3fxt s ASP 70 Ca 0.40 2.33 -0.06 0.00 0.43 0.00 0.00 52.55 55.65 3fxt s ASP 70 Cb -0.18 -2.62 0.29 0.00 -0.30 0.00 0.00 42.92 40.11 3fxt s ASP 70 CO 0.19 -0.28 1.88 0.00 -0.17 0.00 0.00 175.17 176.79 3fxt h ALA 71 N 4.16 1.20 -0.35 3.66 0.00 -1.95 -1.27 119.26 124.71 3fxt h ALA 71 Ca -0.46 -0.04 -0.12 0.00 0.00 0.00 0.00 54.91 54.29 3fxt h ALA 71 Cb 1.21 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 18.68 3fxt h ALA 71 CO 0.69 0.43 -0.28 0.00 0.00 0.00 0.00 179.25 180.09 3fxt h ALA 72 N 1.38 0.84 -0.53 0.00 0.00 -1.94 -0.23 119.26 118.79 3fxt h ALA 72 Ca 0.37 -0.39 -0.09 0.00 0.00 0.00 0.00 54.91 54.79 3fxt h ALA 72 Cb 0.03 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 3fxt h ALA 72 CO -0.13 0.64 -0.02 0.00 0.00 0.00 0.00 179.25 179.74 3fxt h ALA 73 N 1.05 0.72 -0.12 0.00 0.00 -1.88 -1.97 119.26 117.06 3fxt h ALA 73 Ca 0.08 -0.31 0.02 0.00 0.00 0.00 0.00 54.91 54.70 3fxt h ALA 73 Cb 0.80 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.38 3fxt h ALA 73 CO 0.07 0.56 0.01 0.35 0.00 0.00 0.00 179.25 180.24 3fxt h PHE 74 N 0.83 0.02 -0.73 0.00 3.57 -0.93 -1.05 116.94 118.65 3fxt h PHE 74 Ca 0.15 0.01 0.12 0.00 3.53 0.00 0.00 57.97 61.78 3fxt h PHE 74 Cb 0.56 0.01 -0.09 0.00 2.79 0.00 0.00 35.95 39.22 3fxt h PHE 74 CO 0.04 0.00 0.31 0.37 -2.23 0.00 0.00 178.31 176.81 3fxt h GLN 75 N 0.06 0.48 -0.36 1.11 4.15 -0.87 0.40 115.11 120.08 3fxt h GLN 75 Ca 0.05 -0.03 -0.01 0.00 0.77 0.00 0.00 58.65 59.43 3fxt h GLN 75 Cb 0.05 -0.11 -0.02 0.00 0.21 0.00 0.00 27.48 27.62 3fxt h GLN 75 CO -0.08 0.31 0.17 -0.22 -1.93 0.00 0.00 178.83 177.09 3fxt h LYS 76 N 0.49 0.52 -0.45 1.69 3.64 -0.99 0.72 116.57 122.19 3fxt h LYS 76 Ca 0.38 -0.08 -0.14 0.00 -1.27 0.00 0.00 60.65 59.55 3fxt h LYS 76 Cb 0.52 -0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 32.24 3fxt h LYS 76 CO -0.35 0.48 -0.24 0.78 -2.27 0.00 0.00 179.45 177.84 3fxt h GLY 77 N 0.44 1.05 1.24 5.01 0.00 -0.31 -2.55 103.07 107.96 3fxt h GLY 77 Ca 0.12 -0.96 -0.12 0.00 0.00 0.00 0.00 47.33 46.37 3fxt h GLY 77 CO -0.01 0.87 -0.19 -2.00 0.00 0.00 0.00 176.54 175.21 3fxt h LEU 78 N 0.81 0.89 -0.20 3.11 5.85 -0.09 -0.50 115.31 125.18 3fxt h LEU 78 Ca 0.10 -0.31 0.00 0.00 0.84 0.00 0.00 57.88 58.51 3fxt h LEU 78 Cb 0.83 -0.24 -0.01 0.00 0.37 0.00 0.00 40.66 41.61 3fxt h LEU 78 CO 0.07 1.05 0.12 -0.61 -0.34 0.00 0.00 178.44 178.74 3fxt h GLN 79 N 0.77 0.27 -0.65 1.25 4.15 -0.83 -0.54 115.11 119.52 3fxt h GLN 79 Ca 0.11 -0.02 -0.07 0.00 0.77 0.00 0.00 58.65 59.44 3fxt h GLN 79 Cb 0.72 -0.06 -0.03 0.00 0.21 0.00 0.00 27.48 28.33 3fxt h GLN 79 CO 0.06 0.20 0.13 0.00 -1.93 0.00 0.00 178.83 177.29 3fxt h ALA 80 N 1.05 0.85 -0.45 3.38 0.00 -1.35 -2.42 119.26 120.32 3fxt h ALA 80 Ca 0.07 -0.25 -0.02 0.00 0.00 0.00 0.00 54.91 54.71 3fxt h ALA 80 Cb 0.00 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.53 3fxt h ALA 80 CO -0.01 0.59 0.20 0.00 0.00 0.00 0.00 179.25 180.03 3fxt h ALA 81 N 1.05 0.59 -0.43 0.00 0.00 -0.94 -2.49 119.26 117.04 3fxt h ALA 81 Ca 0.20 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 54.97 3fxt h ALA 81 Cb 0.40 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.99 3fxt h ALA 81 CO 0.01 0.17 0.25 0.28 0.00 0.00 0.00 179.25 179.96 3fxt h VAL 82 N 0.59 1.15 -0.76 0.00 2.07 -0.96 0.63 116.25 118.97 3fxt h VAL 82 Ca 0.15 -0.36 0.11 0.00 0.82 0.00 0.00 66.70 67.42 3fxt h VAL 82 Cb 0.16 0.61 -0.08 0.00 -1.52 0.00 0.00 31.29 30.46 3fxt h VAL 82 CO -0.02 0.15 0.38 -0.61 0.02 0.00 0.00 177.57 177.50 3fxt h GLN 83 N 0.56 0.60 -0.29 1.57 4.15 -1.36 -1.39 115.11 118.95 3fxt h GLN 83 Ca 0.15 -0.04 -0.06 0.00 0.77 0.00 0.00 58.65 59.47 3fxt h GLN 83 Cb 0.03 -0.14 -0.01 0.00 0.21 0.00 0.00 27.48 27.57 3fxt h GLN 83 CO -0.03 0.40 -0.07 1.96 -1.93 0.00 0.00 178.83 179.16 3fxt h GLN 84 N 0.62 0.56 0.00 1.69 1.08 -0.92 -2.92 115.11 115.23 3fxt h GLN 84 Ca 0.38 -0.22 -0.05 0.00 -1.45 0.00 0.00 58.65 57.32 3fxt h GLN 84 Cb 0.44 -0.03 -0.01 0.00 -0.05 0.00 0.00 27.48 27.83 3fxt h GLN 84 CO -0.29 0.76 -0.24 -1.49 -0.95 0.00 0.00 178.83 176.61 3fxt h TRP 85 N 0.32 0.00 0.49 2.96 6.55 -0.57 -2.64 115.95 123.06 3fxt h TRP 85 Ca 0.07 0.00 -0.02 0.00 0.95 0.00 0.00 58.89 59.89 3fxt h TRP 85 Cb 0.55 0.00 0.00 0.00 -0.86 0.00 0.00 29.16 28.86 3fxt h TRP 85 CO 0.05 0.24 -0.23 0.00 -1.05 0.00 0.00 178.44 177.45 3fxt h ARG 86 N 0.00 -0.63 0.00 0.49 3.08 -1.19 -1.42 114.38 114.70 3fxt h ARG 86 Ca -0.00 0.04 0.00 0.00 0.07 0.00 0.00 59.98 60.09 3fxt h ARG 86 Cb 0.54 0.14 0.00 0.00 0.08 0.00 0.00 29.97 30.73 3fxt h ARG 86 CO 0.03 -0.33 0.00 -1.13 -1.07 0.00 0.00 179.97 177.48 3fxt n SER 87 N -5.27 0.00 -0.53 7.04 3.41 -1.09 0.33 113.62 117.51 3fxt n SER 87 Ca -0.11 -0.47 0.05 0.00 -0.26 0.00 0.00 58.87 58.08 3fxt n SER 87 Cb 0.31 0.00 0.14 0.00 -0.26 0.00 0.00 64.21 64.40 3fxt n SER 87 CO 0.00 0.00 0.00 -1.84 -0.16 0.00 0.00 175.04 173.04 3fxt n GLU 88 N -0.97 2.84 -2.22 4.33 0.28 -1.01 -5.01 120.64 118.88 3fxt n GLU 88 Ca 0.10 -2.08 -0.08 0.00 -0.16 0.00 0.00 57.16 54.94 3fxt n GLU 88 Cb 0.05 -1.31 -0.00 0.00 1.43 0.00 0.00 31.44 31.60 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 0.08 0.07 3.78 -1.84 0.00 0.15 -5.01 105.19 102.41 3fxt n GLY 89 Ca 0.11 -0.53 -0.36 0.00 0.00 0.00 0.00 46.02 45.24 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 -4.49 3.53 -0.03 1.61 1.81 -0.54 -4.97 118.95 115.85 3fxt s ARG 90 Ca 0.02 1.63 -0.05 0.00 -1.72 0.00 0.00 55.73 55.61 3fxt s ARG 90 Cb -0.01 -2.14 -0.28 0.00 -0.45 0.00 0.00 34.95 32.07 3fxt s ARG 90 CO 0.02 -0.71 0.72 1.79 -0.68 0.00 0.00 175.30 176.44 3fxt h THR 91 N 1.44 0.99 -3.23 0.02 1.35 -1.65 -3.38 112.91 108.44 3fxt h THR 91 Ca -0.50 -2.63 -0.03 0.00 -0.55 0.00 0.00 66.41 62.70 3fxt h THR 91 Cb 1.25 2.70 -0.11 0.00 -1.73 0.00 0.00 68.15 70.26 3fxt h THR 91 CO 0.58 0.82 0.06 0.00 -0.25 0.00 0.00 175.52 176.73 3fxt s ALA 92 N -2.59 -1.14 -0.06 6.62 0.00 -1.26 -0.61 121.76 122.72 3fxt s ALA 92 Ca -0.13 0.03 0.05 0.00 0.00 0.00 0.00 51.96 51.91 3fxt s ALA 92 Cb 0.06 0.82 -0.00 0.00 0.00 0.00 0.00 23.12 24.00 3fxt s ALA 92 CO 0.84 -0.76 -0.21 0.08 0.00 0.00 0.00 175.76 175.71 3fxt s VAL 93 N -3.82 1.76 -0.11 0.00 1.01 -0.47 -1.13 120.40 117.65 3fxt s VAL 93 Ca 0.05 -0.89 0.01 0.00 0.00 0.00 0.00 61.98 61.15 3fxt s VAL 93 Cb -0.00 -1.51 -0.02 0.00 0.00 0.00 0.00 36.38 34.85 3fxt s VAL 93 CO -0.08 0.50 -0.14 0.26 0.00 0.00 0.00 175.10 175.64 3fxt s TRP 94 N 0.04 2.77 -0.22 5.22 0.52 0.20 -1.41 118.94 126.05 3fxt s TRP 94 Ca -0.07 -0.52 -0.01 0.00 0.02 0.00 0.00 56.10 55.52 3fxt s TRP 94 Cb -0.14 -1.78 0.01 0.00 -1.15 0.00 0.00 33.47 30.42 3fxt s TRP 94 CO 0.04 -0.11 -0.11 -0.51 0.02 0.00 0.00 176.95 176.28 3fxt s LEU 95 N 0.04 2.73 -0.21 2.99 1.43 0.05 0.08 118.68 125.79 3fxt s LEU 95 Ca -0.05 -0.67 -0.16 0.00 -1.03 0.00 0.00 54.13 52.22 3fxt s LEU 95 Cb -0.14 -1.62 -0.04 0.00 0.03 0.00 0.00 46.19 44.42 3fxt s LEU 95 CO 0.04 -0.05 0.39 -2.28 0.23 0.00 0.00 176.35 174.68 3fxt s HIS 96 N 1.35 3.36 -0.27 0.29 5.65 0.51 -0.16 115.29 126.02 3fxt s HIS 96 Ca 0.03 0.60 0.01 0.00 0.25 0.00 0.00 55.06 55.95 3fxt s HIS 96 Cb -0.15 -2.52 0.06 0.00 -1.18 0.00 0.00 32.58 28.79 3fxt s HIS 96 CO -0.07 -0.02 -0.07 0.42 -0.65 0.00 0.00 174.74 174.34 3fxt s ILE 97 N 1.36 2.45 0.66 0.89 1.01 -0.02 -0.96 121.20 126.58 3fxt s ILE 97 Ca 0.19 -1.56 -0.17 0.00 0.00 0.00 0.00 60.65 59.10 3fxt s ILE 97 Cb -0.15 -2.43 -0.02 0.00 0.01 0.00 0.00 42.46 39.87 3fxt s ILE 97 CO 0.08 -0.06 1.05 -2.65 0.00 0.00 0.00 174.94 173.36 3fxt n PRO 98 N 4.49 0.81 -0.33 2.79 -0.02 -1.26 -1.46 135.00 140.02 3fxt n PRO 98 Ca -0.13 0.33 -0.00 0.00 -2.02 0.00 0.00 63.50 61.67 3fxt n PRO 98 Cb 0.42 -2.28 0.13 0.00 -0.02 0.00 0.00 33.50 31.75 3fxt n PRO 98 CO 0.00 0.00 0.00 0.97 1.98 0.00 0.00 175.50 178.45 3fxt h ILE 99 N 0.23 1.13 0.00 4.25 2.10 -1.55 -0.63 117.51 123.03 3fxt h ILE 99 Ca -0.49 -0.38 0.00 0.00 1.08 0.00 0.00 64.86 65.07 3fxt h ILE 99 Cb 1.35 -0.09 0.00 0.00 -1.09 0.00 0.00 36.82 36.99 3fxt h ILE 99 CO 0.50 0.20 0.00 0.18 -1.08 0.00 0.00 178.15 177.95 3fxt n LEU 100 N -4.53 0.55 -1.96 2.19 4.77 -1.26 -2.14 117.00 114.61 3fxt n LEU 100 Ca 0.12 0.62 -0.06 0.00 -0.03 0.00 0.00 56.01 56.66 3fxt n LEU 100 Cb 0.12 -0.53 0.29 0.00 -2.33 0.00 0.00 43.42 40.98 3fxt n LEU 100 CO 0.33 -0.44 1.01 0.00 -1.33 0.00 0.00 177.39 176.97 3fxt n GLN 101 N -2.09 3.65 0.03 3.23 6.02 -0.25 -4.64 117.38 123.33 3fxt n GLN 101 Ca 0.03 -2.92 0.07 0.00 -0.01 0.00 0.00 57.00 54.16 3fxt n GLN 101 Cb 0.25 -2.18 0.30 0.00 1.02 0.00 0.00 30.24 29.63 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 -0.10 0.12 0.20 1.08 7.64 -0.91 -2.44 113.62 119.22 3fxt n SER 102 Ca 0.39 0.54 0.10 0.00 1.01 0.00 0.00 58.87 60.90 3fxt n SER 102 Cb 1.34 -0.56 0.52 0.00 -1.01 0.00 0.00 64.21 64.50 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 -1.87 -0.95 114.38 113.10 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 0.22 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.30 3fxt h ARG 103 CO 0.00 0.00 -0.51 1.19 0.10 0.00 0.00 179.97 180.75 3fxt n PHE 104 N -2.27 0.31 0.25 4.08 3.72 -1.02 -4.39 117.46 118.13 3fxt n PHE 104 Ca -0.01 0.09 -0.14 0.00 -0.05 0.00 0.00 57.45 57.34 3fxt n PHE 104 Cb 0.25 -0.49 -0.07 0.00 -0.94 0.00 0.00 39.48 38.22 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 0.37 -0.35 4.37 2.04 -1.42 -2.66 117.51 119.87 3fxt h ILE 105 Ca 0.00 -0.45 0.06 0.00 1.00 0.00 0.00 64.86 65.47 3fxt h ILE 105 Cb 0.63 0.52 -0.05 0.00 -0.74 0.00 0.00 36.82 37.18 3fxt h ILE 105 CO 0.00 0.06 0.04 0.00 0.00 0.00 0.00 178.15 178.25 3fxt h ALA 106 N -0.69 0.35 -0.80 1.87 0.00 -1.77 0.40 119.26 118.63 3fxt h ALA 106 Ca -0.07 0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.92 3fxt h ALA 106 Cb 0.60 0.12 -0.04 0.00 0.00 0.00 0.00 17.79 18.47 3fxt h ALA 106 CO 0.11 -0.36 0.50 -1.00 0.00 0.00 0.00 179.25 178.50 3fxt h PRO 107 N 0.15 1.06 -0.41 0.00 0.13 -1.80 0.43 132.00 131.57 3fxt h PRO 107 Ca 0.17 -0.08 -0.01 0.00 -0.87 0.00 0.00 66.00 65.21 3fxt h PRO 107 Cb 0.21 -0.23 -0.02 0.00 0.13 0.00 0.00 31.00 31.09 3fxt h PRO 107 CO -0.24 0.73 0.22 0.00 -0.23 0.00 0.00 178.00 178.47 3fxt h ALA 108 N 1.47 0.52 -0.65 -0.56 0.00 -0.82 -3.00 119.26 116.22 3fxt h ALA 108 Ca 0.29 -0.08 0.05 0.00 0.00 0.00 0.00 54.91 55.17 3fxt h ALA 108 Cb -0.08 -0.16 -0.05 0.00 0.00 0.00 0.00 17.79 17.49 3fxt h ALA 108 CO -0.06 0.05 0.37 0.00 0.00 0.00 0.00 179.25 179.61 3fxt h ALA 109 N 1.08 0.86 -0.17 0.00 0.00 0.55 -0.57 119.26 121.01 3fxt h ALA 109 Ca 0.14 0.01 0.05 0.00 0.00 0.00 0.00 54.91 55.11 3fxt h ALA 109 Cb 0.06 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.71 3fxt h ALA 109 CO -0.02 0.06 0.21 0.66 0.00 0.00 0.00 179.25 180.16 3fxt h SER 110 N 0.69 0.00 -0.05 0.00 4.64 -0.81 0.15 113.55 118.17 3fxt h SER 110 Ca 0.29 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.61 3fxt h SER 110 Cb 0.15 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.24 3fxt h SER 110 CO -0.16 0.00 0.00 0.18 -0.87 0.00 0.00 176.83 175.98 3fxt n LEU 111 N -3.72 1.99 0.00 5.97 4.77 -0.25 -4.94 117.00 120.82 3fxt n LEU 111 Ca 0.01 -0.69 0.00 0.00 -0.03 0.00 0.00 56.01 55.30 3fxt n LEU 111 Cb 0.33 -0.02 0.00 0.00 -2.33 0.00 0.00 43.42 41.40 3fxt n LEU 111 CO 0.26 0.35 0.00 0.61 -1.33 0.00 0.00 177.39 177.28 3fxt n GLY 112 N 1.23 2.30 3.74 -0.72 0.00 0.52 -5.10 105.19 107.16 3fxt n GLY 112 Ca 0.17 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.80 3fxt n GLY 112 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3fxt n PHE 113 N -0.16 2.43 -4.25 1.61 3.01 -1.03 -4.83 117.46 114.24 3fxt n PHE 113 Ca 0.00 0.45 -0.14 0.00 1.01 0.00 0.00 57.45 58.77 3fxt n PHE 113 Cb 0.00 -2.41 -0.10 0.00 -0.01 0.00 0.00 39.48 36.96 3fxt n PHE 113 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 3fxt s PHE 115 N -3.58 3.18 -0.19 0.00 0.08 -1.26 -1.45 117.98 114.75 3fxt s PHE 115 Ca 0.23 1.00 -0.15 0.00 0.12 0.00 0.00 56.93 58.13 3fxt s PHE 115 Cb 0.06 -3.72 -0.10 0.00 -0.57 0.00 0.00 43.02 38.69 3fxt s PHE 115 CO 0.04 -2.43 -0.13 1.58 -0.10 0.00 0.00 175.22 174.17 3fxt n HIS 116 N 3.28 0.61 -3.82 0.36 -0.00 0.20 -4.87 115.22 110.98 3fxt n HIS 116 Ca 0.09 0.26 -0.06 0.00 -0.00 0.00 0.00 57.72 58.02 3fxt n HIS 116 Cb 0.41 -0.85 -0.01 0.00 -0.00 0.00 0.00 29.99 29.54 3fxt n HIS 116 CO 0.00 0.00 0.00 -3.38 -0.00 0.00 0.00 176.34 172.96 3fxt s HIS 117 N -2.46 -0.10 -0.01 1.57 0.00 -1.18 -5.03 115.29 108.08 3fxt s HIS 117 Ca -0.26 -0.34 0.01 0.00 -3.00 0.00 0.00 55.06 51.46 3fxt s HIS 117 Cb 0.06 0.71 0.01 0.00 -4.00 0.00 0.00 32.58 29.36 3fxt s HIS 117 CO 0.41 -1.15 -0.02 0.00 -1.00 0.00 0.00 174.74 172.99 3fxt s ALA 118 N -3.36 0.23 0.67 -1.38 0.00 -1.26 -1.22 121.76 115.44 3fxt s ALA 118 Ca 0.13 -0.01 -0.02 0.00 0.00 0.00 0.00 51.96 52.05 3fxt s ALA 118 Cb -0.04 -0.13 0.09 0.00 0.00 0.00 0.00 23.12 23.03 3fxt s ALA 118 CO 0.06 0.01 0.94 -1.21 0.00 0.00 0.00 175.76 175.57 3fxt s GLU 119 N 0.28 2.01 0.38 0.00 0.41 0.31 -4.98 118.70 117.10 3fxt s GLU 119 Ca -0.02 -0.79 0.10 0.00 -0.41 0.00 0.00 54.97 53.85 3fxt s GLU 119 Cb -0.05 -2.32 0.88 0.00 -1.78 0.00 0.00 34.13 30.86 3fxt s GLU 119 CO -0.01 -1.22 1.90 0.66 -0.49 0.00 0.00 175.26 176.10 3fxt h SER 120 N -0.41 0.57 -0.02 -0.19 4.64 -2.04 -3.08 113.55 113.03 3fxt h SER 120 Ca -0.40 0.03 0.00 0.00 -0.47 0.00 0.00 61.79 60.95 3fxt h SER 120 Cb 1.29 -0.09 0.00 0.00 -0.31 0.00 0.00 62.40 63.29 3fxt h SER 120 CO 0.48 0.31 0.00 -0.90 -0.87 0.00 0.00 176.83 175.85 3fxt n ASP 121 N -4.52 2.37 -3.62 4.97 5.75 -1.26 -4.97 116.55 115.26 3fxt n ASP 121 Ca 0.15 -2.89 -0.06 0.00 -0.01 0.00 0.00 54.79 51.98 3fxt n ASP 121 Cb 0.45 -0.36 -0.02 0.00 -1.03 0.00 0.00 41.12 40.16 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 -2.49 -0.30 0.12 -1.12 1.04 -1.16 -1.34 113.70 108.45 3fxt s SER 122 Ca 0.27 -0.20 0.03 0.00 0.48 0.00 0.00 55.95 56.53 3fxt s SER 122 Cb 0.23 0.46 -0.04 0.00 0.10 0.00 0.00 66.02 66.77 3fxt s SER 122 CO 0.03 -0.80 -0.08 -0.94 0.98 0.00 0.00 173.24 172.43 3fxt s SER 123 N -2.72 1.48 -0.09 7.02 1.04 -0.54 -0.53 113.70 119.37 3fxt s SER 123 Ca 0.08 -1.01 0.02 0.00 0.48 0.00 0.00 55.95 55.52 3fxt s SER 123 Cb -0.01 0.04 0.01 0.00 0.10 0.00 0.00 66.02 66.16 3fxt s SER 123 CO -0.04 -0.40 -0.14 -0.89 0.98 0.00 0.00 173.24 172.75 3fxt s THR 124 N -3.47 1.33 0.21 2.02 2.01 -0.36 -0.84 115.64 116.54 3fxt s THR 124 Ca 0.15 -0.57 0.10 0.00 0.31 0.00 0.00 61.69 61.67 3fxt s THR 124 Cb 0.04 -1.22 -0.04 0.00 0.01 0.00 0.00 72.50 71.29 3fxt s THR 124 CO -0.02 0.40 -0.11 -0.76 -0.69 0.00 0.00 174.62 173.44 3fxt s LEU 125 N 0.82 2.89 0.01 4.42 1.43 0.78 -0.62 118.68 128.41 3fxt s LEU 125 Ca -0.11 -0.68 -0.03 0.00 -1.03 0.00 0.00 54.13 52.29 3fxt s LEU 125 Cb -0.15 -1.54 -0.01 0.00 0.03 0.00 0.00 46.19 44.52 3fxt s LEU 125 CO 0.02 0.08 0.04 0.28 0.23 0.00 0.00 176.35 177.00 3fxt s THR 126 N -1.89 0.09 -0.16 5.49 -1.32 -0.53 -0.77 115.64 116.55 3fxt s THR 126 Ca 0.26 -0.72 -0.01 0.00 -1.21 0.00 0.00 61.69 60.01 3fxt s THR 126 Cb -0.08 -0.30 0.04 0.00 -1.51 0.00 0.00 72.50 70.65 3fxt s THR 126 CO 0.15 -0.40 -0.04 -0.22 -2.21 0.00 0.00 174.62 171.91 3fxt s LEU 127 N -1.26 1.49 0.21 9.08 2.96 -0.50 -1.96 118.68 128.69 3fxt s LEU 127 Ca -0.14 -0.64 -0.30 0.00 -0.22 0.00 0.00 54.13 52.83 3fxt s LEU 127 Cb -0.08 -0.84 -0.09 0.00 0.50 0.00 0.00 46.19 45.69 3fxt s LEU 127 CO 0.00 -0.20 1.28 0.86 -1.32 0.00 0.00 176.35 176.97 3fxt s TRP 128 N 1.69 3.28 -0.13 5.38 -0.00 -1.26 -1.36 118.94 126.53 3fxt s TRP 128 Ca 0.01 1.29 -0.04 0.00 -0.00 0.00 0.00 56.10 57.36 3fxt s TRP 128 Cb -0.15 -3.57 -0.07 0.00 -0.00 0.00 0.00 33.47 29.68 3fxt s TRP 128 CO -0.07 -1.71 -0.15 1.28 -0.00 0.00 0.00 176.95 176.30 3fxt n LEU 129 N 2.40 1.66 0.00 5.86 4.77 0.22 -4.95 117.00 126.96 3fxt n LEU 129 Ca 0.05 0.08 0.00 0.00 -0.03 0.00 0.00 56.01 56.11 3fxt n LEU 129 Cb 0.43 -0.40 0.00 0.00 -2.33 0.00 0.00 43.42 41.12 3fxt n LEU 129 CO 0.57 0.43 0.00 -2.11 -1.33 0.00 0.00 177.39 174.95