#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3fxt s SER 43 N 0.00 5.90 0.01 2.61 0.15 -1.26 -5.06 113.70 116.04 3fxt s SER 43 Ca 0.00 0.10 -0.30 0.00 0.70 0.00 0.00 55.95 56.45 3fxt s SER 43 Cb 0.00 -2.04 -0.04 0.00 -1.71 0.00 0.00 66.02 62.23 3fxt s SER 43 CO 0.00 0.12 1.18 -0.32 1.20 0.00 0.00 173.24 175.42 3fxt s MET 44 N 0.72 4.41 -0.42 5.44 1.75 -1.26 -4.99 119.30 124.95 3fxt s MET 44 Ca 0.06 1.70 -0.24 0.00 -1.25 0.00 0.00 55.69 55.96 3fxt s MET 44 Cb -0.13 -3.45 0.02 0.00 2.84 0.00 0.00 34.83 34.11 3fxt s MET 44 CO 0.02 -0.32 0.84 0.34 -0.65 0.00 0.00 175.02 175.24 3fxt s ASP 45 N 1.25 6.51 0.00 1.11 2.15 -1.26 -4.90 116.67 121.52 3fxt s ASP 45 Ca 0.57 0.17 0.29 0.00 0.43 0.00 0.00 52.55 54.02 3fxt s ASP 45 Cb -0.27 -2.42 1.33 0.00 -0.30 0.00 0.00 42.92 41.26 3fxt s ASP 45 CO 0.26 -0.89 1.93 0.18 -0.17 0.00 0.00 175.17 176.48 3fxt n LEU 46 N 6.75 0.28 -3.39 -1.34 4.32 -1.26 -4.95 117.00 117.42 3fxt n LEU 46 Ca 0.04 0.12 -0.17 0.00 -0.02 0.00 0.00 56.01 55.99 3fxt n LEU 46 Cb 0.48 -0.23 0.08 0.00 -1.62 0.00 0.00 43.42 42.14 3fxt n LEU 46 CO 0.59 0.05 0.08 0.00 -1.22 0.00 0.00 177.39 176.89 3fxt n GLN 47 N -1.11 -5.37 -2.41 3.23 6.02 -1.26 -4.69 117.38 111.79 3fxt n GLN 47 Ca 0.14 0.85 -0.41 0.00 -0.01 0.00 0.00 57.00 57.56 3fxt n GLN 47 Cb 0.26 -5.84 -0.03 0.00 1.02 0.00 0.00 30.24 25.65 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 2.60 -0.22 1.08 0.00 -1.26 -4.71 107.32 100.72 3fxt s GLY 48 Ca 0.13 0.89 -0.10 0.00 0.00 0.00 0.00 44.72 45.64 3fxt s GLY 48 CO 0.74 1.89 0.13 1.85 0.00 0.00 0.00 173.10 177.71 3fxt s GLU 49 N 0.23 4.10 -0.09 2.90 2.12 0.44 -4.84 118.70 123.56 3fxt s GLU 49 Ca 0.54 -0.26 -0.21 0.00 0.36 0.00 0.00 54.97 55.40 3fxt s GLU 49 Cb -0.31 -3.45 -0.04 0.00 0.26 0.00 0.00 34.13 30.60 3fxt s GLU 49 CO 0.33 0.18 0.60 -1.17 -0.54 0.00 0.00 175.26 174.67 3fxt s LEU 50 N 0.70 4.29 0.44 2.70 2.96 -1.26 0.18 118.68 128.69 3fxt s LEU 50 Ca 0.07 1.01 0.08 0.00 -0.22 0.00 0.00 54.13 55.08 3fxt s LEU 50 Cb -0.12 -2.91 0.01 0.00 0.50 0.00 0.00 46.19 43.67 3fxt s LEU 50 CO 0.01 -0.08 0.54 1.51 -1.32 0.00 0.00 176.35 177.02 3fxt s ASP 51 N 0.75 5.38 0.63 3.68 1.47 0.52 -4.99 116.67 124.11 3fxt s ASP 51 Ca 0.32 -0.59 0.38 0.00 1.18 0.00 0.00 52.55 53.84 3fxt s ASP 51 Cb -0.17 -0.47 2.14 0.00 -0.34 0.00 0.00 42.92 44.09 3fxt s ASP 51 CO 0.14 -0.82 2.31 0.08 0.68 0.00 0.00 175.17 177.56 3fxt h ARG 52 N 0.69 0.00 -0.38 2.11 0.11 -1.98 -2.20 114.38 112.73 3fxt h ARG 52 Ca -0.39 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.69 3fxt h ARG 52 Cb 1.28 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.36 3fxt h ARG 52 CO 0.48 0.00 0.00 1.19 0.10 0.00 0.00 179.97 181.75 3fxt n PHE 53 N -3.42 0.50 -0.88 4.08 3.72 -1.26 -4.89 117.46 115.31 3fxt n PHE 53 Ca -0.03 -0.25 0.00 0.00 -0.05 0.00 0.00 57.45 57.12 3fxt n PHE 53 Cb 0.08 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 38.62 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 1.24 0.76 3.85 1.37 0.00 -0.83 -4.63 105.19 106.95 3fxt n GLY 54 Ca 0.16 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.86 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 -1.94 1.88 -0.12 -0.02 0.00 -1.26 -1.24 107.32 104.63 3fxt s GLY 55 Ca 0.00 0.08 0.03 0.00 0.00 0.00 0.00 44.72 44.83 3fxt s GLY 55 CO 0.00 0.36 -0.21 -0.42 0.00 0.00 0.00 173.10 172.84 3fxt s ILE 56 N -2.86 2.33 -0.12 0.90 -1.09 0.26 -0.35 121.20 120.26 3fxt s ILE 56 Ca 0.58 -0.92 -0.02 0.00 -2.23 0.00 0.00 60.65 58.06 3fxt s ILE 56 Cb -0.11 -1.92 -0.03 0.00 -1.58 0.00 0.00 42.46 38.82 3fxt s ILE 56 CO 0.42 0.55 -0.05 -0.44 -1.23 0.00 0.00 174.94 174.19 3fxt s SER 57 N 0.43 4.70 -0.14 3.58 0.01 0.13 -0.32 113.70 122.09 3fxt s SER 57 Ca -0.15 -0.10 0.02 0.00 1.31 0.00 0.00 55.95 57.04 3fxt s SER 57 Cb -0.17 -1.57 0.01 0.00 0.21 0.00 0.00 66.02 64.50 3fxt s SER 57 CO 0.06 0.24 -0.22 -0.69 0.41 0.00 0.00 173.24 173.04 3fxt s VAL 58 N -0.06 2.07 -0.20 3.43 1.01 0.52 -0.42 120.40 126.75 3fxt s VAL 58 Ca 0.01 -0.98 -0.06 0.00 0.00 0.00 0.00 61.98 60.95 3fxt s VAL 58 Cb -0.13 -1.82 -0.03 0.00 0.00 0.00 0.00 36.38 34.39 3fxt s VAL 58 CO 0.03 0.55 0.02 -0.13 0.00 0.00 0.00 175.10 175.57 3fxt s ARG 59 N 0.82 3.70 0.36 2.72 0.52 -1.26 -0.47 118.95 125.34 3fxt s ARG 59 Ca -0.07 -0.48 0.15 0.00 -0.52 0.00 0.00 55.73 54.82 3fxt s ARG 59 Cb -0.15 -3.14 0.69 0.00 0.52 0.00 0.00 34.95 32.86 3fxt s ARG 59 CO -0.02 0.04 1.77 -0.07 0.02 0.00 0.00 175.30 177.04 3fxt h LEU 60 N 7.43 0.00 -1.27 2.53 -0.00 -1.55 -1.51 115.31 120.93 3fxt h LEU 60 Ca -0.36 0.00 -0.05 0.00 -0.00 0.00 0.00 57.88 57.47 3fxt h LEU 60 Cb 1.18 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 41.83 3fxt h LEU 60 CO 0.62 0.41 -0.23 0.00 -0.00 0.00 0.00 178.44 179.24 3fxt h ALA 61 N 1.59 1.08 0.09 1.53 0.00 -1.83 0.13 119.26 121.85 3fxt h ALA 61 Ca -0.00 -0.21 -0.22 0.00 0.00 0.00 0.00 54.91 54.47 3fxt h ALA 61 Cb 0.81 -0.04 0.02 0.00 0.00 0.00 0.00 17.79 18.58 3fxt h ALA 61 CO 0.05 0.29 -0.92 0.00 0.00 0.00 0.00 179.25 178.67 3fxt h ARG 62 N 0.00 0.47 0.00 0.00 3.08 -1.81 -2.98 114.38 113.14 3fxt h ARG 62 Ca -0.00 -0.62 -0.08 0.00 0.07 0.00 0.00 59.98 59.35 3fxt h ARG 62 Cb 0.68 0.21 -0.01 0.00 0.08 0.00 0.00 29.97 30.92 3fxt h ARG 62 CO 0.03 1.26 -0.37 1.25 -1.07 0.00 0.00 179.97 181.07 3fxt h LEU 63 N -0.02 0.00 -5.28 3.04 5.85 -0.86 -3.38 115.31 114.66 3fxt h LEU 63 Ca -0.14 0.00 -0.31 0.00 0.84 0.00 0.00 57.88 58.27 3fxt h LEU 63 Cb 1.65 0.00 -0.21 0.00 0.37 0.00 0.00 40.66 42.47 3fxt h LEU 63 CO 0.18 0.37 -0.66 -0.67 -0.34 0.00 0.00 178.44 177.32 3fxt n ASP 64 N -3.75 -1.74 0.27 1.25 4.64 0.41 -4.98 116.55 112.65 3fxt n ASP 64 Ca -0.01 -3.34 0.12 0.00 -1.38 0.00 0.00 54.79 50.18 3fxt n ASP 64 Cb 0.45 1.20 0.75 0.00 -1.04 0.00 0.00 41.12 42.48 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 3.46 1.38 -0.01 -1.67 0.00 -1.70 -2.14 119.26 118.58 3fxt h ALA 65 Ca -0.07 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.76 3fxt h ALA 65 Cb 1.03 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.80 3fxt h ALA 65 CO 0.29 0.12 -0.20 1.28 0.00 0.00 0.00 179.25 180.75 3fxt n LEU 66 N -3.76 1.34 -3.44 0.00 4.77 -1.26 -4.96 117.00 109.69 3fxt n LEU 66 Ca -0.02 -0.41 -0.18 0.00 -0.03 0.00 0.00 56.01 55.37 3fxt n LEU 66 Cb 0.20 -0.07 0.07 0.00 -2.33 0.00 0.00 43.42 41.29 3fxt n LEU 66 CO 0.30 0.24 0.05 -0.67 -1.33 0.00 0.00 177.39 175.99 3fxt n ASP 67 N -0.27 -3.06 0.00 -1.43 2.03 -0.81 -4.93 116.55 108.08 3fxt n ASP 67 Ca 0.14 -0.69 0.00 0.00 0.52 0.00 0.00 54.79 54.76 3fxt n ASP 67 Cb 0.37 -4.90 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 -3.95 -0.80 -3.22 -0.67 1.74 -1.26 -5.05 116.66 103.45 3fxt n ARG 68 Ca -0.23 -0.51 -0.39 0.00 -0.77 0.00 0.00 57.85 55.95 3fxt n ARG 68 Cb 0.66 -0.97 -0.06 0.00 -1.02 0.00 0.00 32.46 31.07 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 -0.04 4.40 0.25 0.55 2.96 -1.26 -5.04 118.68 120.50 3fxt s LEU 69 Ca 0.00 1.12 -0.30 0.00 -0.22 0.00 0.00 54.13 54.73 3fxt s LEU 69 Cb 0.00 -2.89 -0.09 0.00 0.50 0.00 0.00 46.19 43.71 3fxt s LEU 69 CO 0.00 0.09 0.97 -0.62 -1.32 0.00 0.00 176.35 175.47 3fxt s ASP 70 N -0.10 7.58 0.17 3.68 2.15 -1.26 -4.96 116.67 123.92 3fxt s ASP 70 Ca 0.30 2.01 -0.13 0.00 0.43 0.00 0.00 52.55 55.17 3fxt s ASP 70 Cb -0.18 -2.61 0.06 0.00 -0.30 0.00 0.00 42.92 39.89 3fxt s ASP 70 CO 0.16 0.10 1.74 0.00 -0.17 0.00 0.00 175.17 177.01 3fxt h ALA 71 N 4.09 0.73 -0.45 3.66 0.00 -1.96 0.15 119.26 125.48 3fxt h ALA 71 Ca -0.45 -0.14 -0.09 0.00 0.00 0.00 0.00 54.91 54.23 3fxt h ALA 71 Cb 1.20 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.75 3fxt h ALA 71 CO 0.68 0.30 -0.08 0.00 0.00 0.00 0.00 179.25 180.15 3fxt h ALA 72 N 1.10 1.02 -0.44 0.00 0.00 -1.94 0.05 119.26 119.05 3fxt h ALA 72 Ca 0.19 -0.30 -0.10 0.00 0.00 0.00 0.00 54.91 54.70 3fxt h ALA 72 Cb 0.14 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 3fxt h ALA 72 CO -0.02 0.59 -0.10 0.00 0.00 0.00 0.00 179.25 179.72 3fxt h ALA 73 N 1.19 0.61 -0.88 0.00 0.00 -1.86 -2.28 119.26 116.03 3fxt h ALA 73 Ca 0.13 -0.33 0.03 0.00 0.00 0.00 0.00 54.91 54.74 3fxt h ALA 73 Cb 0.55 -0.16 -0.05 0.00 0.00 0.00 0.00 17.79 18.13 3fxt h ALA 73 CO 0.03 0.49 0.57 0.35 0.00 0.00 0.00 179.25 180.70 3fxt h PHE 74 N 0.68 1.07 -0.53 0.00 3.57 -0.64 -1.95 116.94 119.16 3fxt h PHE 74 Ca 0.11 0.03 -0.01 0.00 3.53 0.00 0.00 57.97 61.63 3fxt h PHE 74 Cb 0.64 -0.36 -0.03 0.00 2.79 0.00 0.00 35.95 38.99 3fxt h PHE 74 CO 0.05 0.62 0.31 0.37 -2.23 0.00 0.00 178.31 177.43 3fxt h GLN 75 N 1.12 0.73 -0.21 1.11 4.15 -0.71 0.77 115.11 122.06 3fxt h GLN 75 Ca 0.35 -0.07 -0.01 0.00 0.77 0.00 0.00 58.65 59.69 3fxt h GLN 75 Cb -0.00 -0.15 -0.01 0.00 0.21 0.00 0.00 27.48 27.53 3fxt h GLN 75 CO -0.11 0.54 0.09 0.87 -1.93 0.00 0.00 178.83 178.29 3fxt h LYS 76 N 0.71 0.30 -0.75 1.69 1.57 -1.21 0.19 116.57 119.07 3fxt h LYS 76 Ca 0.19 -0.05 0.05 0.00 -1.87 0.00 0.00 60.65 58.97 3fxt h LYS 76 Cb 0.01 -0.05 -0.05 0.00 0.08 0.00 0.00 32.23 32.22 3fxt h LYS 76 CO -0.03 0.35 0.45 0.78 -0.57 0.00 0.00 179.45 180.43 3fxt h GLY 77 N 0.19 1.10 0.98 3.86 0.00 -1.17 -1.52 103.07 106.50 3fxt h GLY 77 Ca 0.07 -0.33 -0.11 0.00 0.00 0.00 0.00 47.33 46.96 3fxt h GLY 77 CO -0.01 0.24 -0.23 -2.00 0.00 0.00 0.00 176.54 174.55 3fxt h LEU 78 N 0.85 0.76 -0.41 3.11 5.85 -0.52 0.44 115.31 125.38 3fxt h LEU 78 Ca 0.32 -0.44 0.06 0.00 0.84 0.00 0.00 57.88 58.66 3fxt h LEU 78 Cb 0.12 -0.21 -0.05 0.00 0.37 0.00 0.00 40.66 40.89 3fxt h LEU 78 CO -0.15 1.04 0.10 -0.61 -0.34 0.00 0.00 178.44 178.47 3fxt h GLN 79 N 0.49 0.23 -0.35 1.25 4.15 -0.41 0.34 115.11 120.81 3fxt h GLN 79 Ca 0.06 -0.01 -0.03 0.00 0.77 0.00 0.00 58.65 59.44 3fxt h GLN 79 Cb 0.78 -0.05 -0.01 0.00 0.21 0.00 0.00 27.48 28.40 3fxt h GLN 79 CO 0.06 0.15 0.10 0.00 -1.93 0.00 0.00 178.83 177.22 3fxt h ALA 80 N 1.30 0.45 -0.82 3.38 0.00 -1.06 -2.64 119.26 119.87 3fxt h ALA 80 Ca 0.20 -0.16 -0.00 0.00 0.00 0.00 0.00 54.91 54.94 3fxt h ALA 80 Cb 0.22 -0.13 -0.04 0.00 0.00 0.00 0.00 17.79 17.84 3fxt h ALA 80 CO -0.24 0.10 0.51 0.00 0.00 0.00 0.00 179.25 179.61 3fxt h ALA 81 N 0.94 1.05 -0.41 0.00 0.00 -0.56 -1.99 119.26 118.30 3fxt h ALA 81 Ca 0.11 -0.08 -0.04 0.00 0.00 0.00 0.00 54.91 54.90 3fxt h ALA 81 Cb 0.26 -0.33 -0.02 0.00 0.00 0.00 0.00 17.79 17.70 3fxt h ALA 81 CO -0.00 0.50 0.12 0.28 0.00 0.00 0.00 179.25 180.15 3fxt h VAL 82 N 1.13 1.22 -0.06 0.00 2.07 -0.88 0.27 116.25 120.01 3fxt h VAL 82 Ca 0.30 -0.75 0.01 0.00 0.82 0.00 0.00 66.70 67.08 3fxt h VAL 82 Cb -0.07 0.92 -0.01 0.00 -1.52 0.00 0.00 31.29 30.62 3fxt h VAL 82 CO -0.06 0.26 0.01 -0.61 0.02 0.00 0.00 177.57 177.19 3fxt h GLN 83 N 0.53 0.03 -0.56 1.57 4.15 -1.28 0.24 115.11 119.78 3fxt h GLN 83 Ca 0.13 -0.00 0.02 0.00 0.77 0.00 0.00 58.65 59.57 3fxt h GLN 83 Cb 0.28 -0.01 -0.03 0.00 0.21 0.00 0.00 27.48 27.93 3fxt h GLN 83 CO -0.00 0.02 0.36 0.37 -1.93 0.00 0.00 178.83 177.64 3fxt h GLN 84 N 0.03 0.69 -0.15 1.69 5.75 -1.25 -1.08 115.11 120.80 3fxt h GLN 84 Ca 0.02 -0.04 -0.13 0.00 -0.15 0.00 0.00 58.65 58.35 3fxt h GLN 84 Cb 0.02 -0.16 -0.01 0.00 1.07 0.00 0.00 27.48 28.41 3fxt h GLN 84 CO -0.04 0.46 -0.47 -1.49 -2.65 0.00 0.00 178.83 174.64 3fxt h TRP 85 N 0.71 0.44 -0.06 3.99 6.55 -0.65 -0.03 115.95 126.91 3fxt h TRP 85 Ca 0.22 -0.14 -0.00 0.00 0.95 0.00 0.00 58.89 59.92 3fxt h TRP 85 Cb -0.03 -0.09 -0.00 0.00 -0.86 0.00 0.00 29.16 28.17 3fxt h TRP 85 CO -0.05 0.77 0.03 -0.09 -1.05 0.00 0.00 178.44 178.05 3fxt h ARG 86 N 0.30 0.08 0.00 0.49 2.43 -0.19 -2.02 114.38 115.47 3fxt h ARG 86 Ca 0.02 -0.01 -0.02 0.00 -0.81 0.00 0.00 59.98 59.16 3fxt h ARG 86 Cb 0.94 -0.02 -0.00 0.00 -0.42 0.00 0.00 29.97 30.47 3fxt h ARG 86 CO 0.08 0.18 -0.09 0.66 -1.51 0.00 0.00 179.97 179.28 3fxt h SER 87 N -0.03 0.00 0.67 -3.80 4.64 -0.97 0.11 113.55 114.17 3fxt h SER 87 Ca 0.02 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.34 3fxt h SER 87 Cb 0.12 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.21 3fxt h SER 87 CO -0.00 0.09 0.00 -0.62 -0.87 0.00 0.00 176.83 175.43 3fxt n GLU 88 N -3.47 0.20 -1.39 4.77 1.02 -0.05 -4.91 120.64 116.82 3fxt n GLU 88 Ca -0.01 0.05 -0.03 0.00 -0.02 0.00 0.00 57.16 57.15 3fxt n GLU 88 Cb 0.24 -1.50 -0.01 0.00 -0.02 0.00 0.00 31.44 30.15 3fxt n GLU 88 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3fxt n GLY 89 N 1.04 0.47 3.78 0.62 0.00 0.37 -5.04 105.19 106.43 3fxt n GLY 89 Ca 0.10 -0.91 -0.33 0.00 0.00 0.00 0.00 46.02 44.87 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 -2.83 3.06 -0.09 1.61 1.81 -0.79 -4.99 118.95 116.73 3fxt s ARG 90 Ca 0.00 1.41 -0.00 0.00 -1.72 0.00 0.00 55.73 55.41 3fxt s ARG 90 Cb 0.00 -1.98 -0.25 0.00 -0.45 0.00 0.00 34.95 32.26 3fxt s ARG 90 CO 0.00 -1.05 0.48 0.25 -0.68 0.00 0.00 175.30 174.31 3fxt n THR 91 N -2.03 1.73 -3.56 0.02 -2.24 -0.38 -4.23 114.28 103.58 3fxt n THR 91 Ca 0.10 -0.71 -0.14 0.00 -2.27 0.00 0.00 64.05 61.04 3fxt n THR 91 Cb 0.52 -1.50 -0.05 0.00 -2.10 0.00 0.00 70.33 67.20 3fxt n THR 91 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3fxt s ALA 92 N -2.57 -1.34 -0.08 6.98 0.00 -1.26 -0.39 121.76 123.10 3fxt s ALA 92 Ca -0.16 0.57 0.03 0.00 0.00 0.00 0.00 51.96 52.39 3fxt s ALA 92 Cb 0.07 0.44 -0.02 0.00 0.00 0.00 0.00 23.12 23.61 3fxt s ALA 92 CO 0.79 -0.53 -0.15 0.08 0.00 0.00 0.00 175.76 175.94 3fxt s VAL 93 N -2.61 2.91 -0.04 0.00 1.01 0.03 -0.58 120.40 121.12 3fxt s VAL 93 Ca -0.04 -0.75 0.06 0.00 0.00 0.00 0.00 61.98 61.24 3fxt s VAL 93 Cb -0.00 -2.16 -0.02 0.00 0.00 0.00 0.00 36.38 34.20 3fxt s VAL 93 CO -0.03 0.56 -0.21 0.26 0.00 0.00 0.00 175.10 175.68 3fxt s TRP 94 N -0.25 2.50 -0.14 5.22 0.52 0.56 -0.76 118.94 126.60 3fxt s TRP 94 Ca 0.01 -0.42 0.00 0.00 0.02 0.00 0.00 56.10 55.71 3fxt s TRP 94 Cb -0.13 -1.58 0.02 0.00 -1.15 0.00 0.00 33.47 30.63 3fxt s TRP 94 CO 0.03 -0.01 -0.13 -0.51 0.02 0.00 0.00 176.95 176.35 3fxt s LEU 95 N -0.50 1.56 -0.27 2.99 1.43 0.32 -0.35 118.68 123.85 3fxt s LEU 95 Ca 0.06 -0.44 -0.09 0.00 -1.03 0.00 0.00 54.13 52.64 3fxt s LEU 95 Cb -0.11 -1.09 -0.03 0.00 0.03 0.00 0.00 46.19 44.99 3fxt s LEU 95 CO 0.01 -0.07 0.12 -1.00 0.23 0.00 0.00 176.35 175.64 3fxt s HIS 96 N 1.53 3.14 -0.24 0.29 3.76 0.37 -0.54 115.29 123.61 3fxt s HIS 96 Ca 0.05 -0.31 0.02 0.00 -0.15 0.00 0.00 55.06 54.67 3fxt s HIS 96 Cb -0.13 -2.30 0.05 0.00 1.11 0.00 0.00 32.58 31.32 3fxt s HIS 96 CO -0.10 -0.32 -0.10 0.42 -0.85 0.00 0.00 174.74 173.79 3fxt s ILE 97 N 1.65 1.86 0.44 0.60 1.01 -0.20 -1.19 121.20 125.36 3fxt s ILE 97 Ca 0.06 -1.34 -0.24 0.00 0.00 0.00 0.00 60.65 59.13 3fxt s ILE 97 Cb -0.16 -1.99 -0.10 0.00 0.01 0.00 0.00 42.46 40.23 3fxt s ILE 97 CO 0.06 0.02 1.07 -2.65 0.00 0.00 0.00 174.94 173.44 3fxt n PRO 98 N 4.57 1.44 0.03 2.79 -0.02 -1.26 -1.09 135.00 141.46 3fxt n PRO 98 Ca -0.14 0.52 0.04 0.00 -2.02 0.00 0.00 63.50 61.90 3fxt n PRO 98 Cb 0.44 -2.15 0.45 0.00 -0.02 0.00 0.00 33.50 32.22 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 1.55 1.09 0.00 4.25 2.10 -1.35 0.58 117.51 125.73 3fxt h ILE 99 Ca -0.46 -0.18 0.00 0.00 1.08 0.00 0.00 64.86 65.31 3fxt h ILE 99 Cb 1.33 0.56 0.00 0.00 -1.09 0.00 0.00 36.82 37.62 3fxt h ILE 99 CO 0.57 0.09 0.00 0.18 -1.08 0.00 0.00 178.15 177.91 3fxt n LEU 100 N -4.48 0.00 -1.87 2.19 4.77 -1.26 -2.51 117.00 113.83 3fxt n LEU 100 Ca 0.02 0.48 -0.05 0.00 -0.03 0.00 0.00 56.01 56.43 3fxt n LEU 100 Cb 0.06 -0.48 0.29 0.00 -2.33 0.00 0.00 43.42 40.97 3fxt n LEU 100 CO 0.35 -0.07 1.00 0.00 -1.33 0.00 0.00 177.39 177.34 3fxt n GLN 101 N -1.48 3.52 0.00 3.23 6.02 0.19 -4.71 117.38 124.15 3fxt n GLN 101 Ca 0.07 -3.08 0.06 0.00 -0.01 0.00 0.00 57.00 54.03 3fxt n GLN 101 Cb 0.28 -2.17 0.31 0.00 1.02 0.00 0.00 30.24 29.69 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 -0.27 0.00 0.24 1.08 7.64 -1.04 -2.25 113.62 119.02 3fxt n SER 102 Ca 0.40 0.16 0.18 0.00 1.01 0.00 0.00 58.87 60.62 3fxt n SER 102 Cb 1.34 -0.32 0.86 0.00 -1.01 0.00 0.00 64.21 65.08 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 -1.88 -1.86 114.38 112.18 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 0.13 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.21 3fxt h ARG 103 CO 0.00 0.00 0.00 0.74 0.10 0.00 0.00 179.97 180.81 3fxt h PHE 104 N 0.00 0.00 0.61 4.08 0.04 -1.83 -3.38 116.94 116.45 3fxt h PHE 104 Ca 0.07 0.00 -0.03 0.00 2.80 0.00 0.00 57.97 60.81 3fxt h PHE 104 Cb 0.61 0.00 0.01 0.00 2.20 0.00 0.00 35.95 38.76 3fxt h PHE 104 CO 0.00 0.00 -0.29 0.82 -0.60 0.00 0.00 178.31 178.24 3fxt h ILE 105 N 0.00 0.04 -0.41 -0.55 2.04 -1.58 -2.48 117.51 114.58 3fxt h ILE 105 Ca 0.00 -0.40 0.08 0.00 1.00 0.00 0.00 64.86 65.54 3fxt h ILE 105 Cb 0.64 0.06 -0.07 0.00 -0.74 0.00 0.00 36.82 36.71 3fxt h ILE 105 CO 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 178.15 178.10 3fxt h ALA 106 N -1.17 0.32 -0.98 1.87 0.00 -1.76 0.43 119.26 117.98 3fxt h ALA 106 Ca -0.08 0.14 0.09 0.00 0.00 0.00 0.00 54.91 55.06 3fxt h ALA 106 Cb 0.64 0.26 -0.07 0.00 0.00 0.00 0.00 17.79 18.62 3fxt h ALA 106 CO 0.14 -0.43 0.62 -1.35 0.00 0.00 0.00 179.25 178.23 3fxt h PRO 107 N 0.05 1.04 -0.60 0.00 0.11 -1.77 0.52 132.00 131.35 3fxt h PRO 107 Ca 0.20 -0.06 -0.04 0.00 0.11 0.00 0.00 66.00 66.21 3fxt h PRO 107 Cb 0.30 -0.24 -0.03 0.00 0.11 0.00 0.00 31.00 31.15 3fxt h PRO 107 CO -0.38 0.69 0.21 0.00 -0.21 0.00 0.00 178.00 178.31 3fxt h ALA 108 N 1.48 0.78 -0.98 -0.75 0.00 -0.61 -2.90 119.26 116.28 3fxt h ALA 108 Ca 0.45 -0.19 0.05 0.00 0.00 0.00 0.00 54.91 55.23 3fxt h ALA 108 Cb 0.30 -0.23 -0.06 0.00 0.00 0.00 0.00 17.79 17.79 3fxt h ALA 108 CO -0.21 0.43 0.64 0.00 0.00 0.00 0.00 179.25 180.10 3fxt h ALA 109 N 1.07 1.34 0.00 0.00 0.00 0.71 -1.34 119.26 121.04 3fxt h ALA 109 Ca 0.20 -0.03 -0.00 0.00 0.00 0.00 0.00 54.91 55.07 3fxt h ALA 109 Cb 0.25 -0.32 -0.00 0.00 0.00 0.00 0.00 17.79 17.72 3fxt h ALA 109 CO -0.01 0.47 -0.02 0.66 0.00 0.00 0.00 179.25 180.35 3fxt h SER 110 N 1.19 0.00 -0.40 0.00 4.64 -0.72 0.40 113.55 118.66 3fxt h SER 110 Ca 0.41 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.73 3fxt h SER 110 Cb 0.10 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.19 3fxt h SER 110 CO -0.15 0.02 0.00 0.18 -0.87 0.00 0.00 176.83 176.01 3fxt n LEU 111 N -3.26 2.66 0.00 5.97 4.77 -0.55 -4.94 117.00 121.65 3fxt n LEU 111 Ca -0.02 -1.24 0.00 0.00 -0.03 0.00 0.00 56.01 54.72 3fxt n LEU 111 Cb 0.16 -0.27 0.00 0.00 -2.33 0.00 0.00 43.42 40.98 3fxt n LEU 111 CO 0.24 0.62 0.00 0.61 -1.33 0.00 0.00 177.39 177.53 3fxt n GLY 112 N 1.32 0.53 3.77 -0.72 0.00 0.13 -5.08 105.19 105.14 3fxt n GLY 112 Ca 0.18 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.82 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 2.91 0.14 1.61 0.40 -0.92 -4.79 117.98 115.33 3fxt s PHE 113 Ca 0.00 1.54 0.05 0.00 -0.60 0.00 0.00 56.93 57.92 3fxt s PHE 113 Cb 0.00 -3.38 -0.04 0.00 0.51 0.00 0.00 43.02 40.11 3fxt s PHE 113 CO 0.00 -1.46 -0.11 0.00 0.70 0.00 0.00 175.22 174.35 3fxt s PHE 115 N -3.16 3.12 -0.23 0.00 0.08 -1.26 -1.26 117.98 115.27 3fxt s PHE 115 Ca 0.16 0.98 -0.18 0.00 0.12 0.00 0.00 56.93 58.01 3fxt s PHE 115 Cb 0.01 -3.77 -0.15 0.00 -0.57 0.00 0.00 43.02 38.55 3fxt s PHE 115 CO 0.01 -2.57 -0.05 1.58 -0.10 0.00 0.00 175.22 174.08 3fxt n HIS 116 N 2.99 0.58 -3.83 0.36 -0.00 0.86 -4.84 115.22 111.35 3fxt n HIS 116 Ca 0.09 0.25 -0.06 0.00 -0.00 0.00 0.00 57.72 58.00 3fxt n HIS 116 Cb 0.41 -1.02 0.01 0.00 -0.00 0.00 0.00 29.99 29.39 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 -2.43 0.02 -0.02 1.57 -3.43 -1.12 -5.02 115.29 104.87 3fxt s HIS 117 Ca -0.32 -0.53 -0.05 0.00 -0.80 0.00 0.00 55.06 53.36 3fxt s HIS 117 Cb 0.09 0.75 0.00 0.00 -1.43 0.00 0.00 32.58 31.99 3fxt s HIS 117 CO 0.52 -1.21 0.11 0.00 -2.00 0.00 0.00 174.74 172.16 3fxt s ALA 118 N -2.64 -0.25 0.53 -1.38 0.00 -1.26 -0.56 121.76 116.20 3fxt s ALA 118 Ca 0.16 0.02 0.07 0.00 0.00 0.00 0.00 51.96 52.20 3fxt s ALA 118 Cb -0.04 -0.03 0.06 0.00 0.00 0.00 0.00 23.12 23.11 3fxt s ALA 118 CO 0.07 -0.13 0.73 -1.21 0.00 0.00 0.00 175.76 175.22 3fxt s GLU 119 N -0.74 2.46 0.25 0.00 0.41 0.10 -4.99 118.70 116.19 3fxt s GLU 119 Ca -0.08 -1.30 -0.05 0.00 -0.41 0.00 0.00 54.97 53.13 3fxt s GLU 119 Cb -0.05 -2.63 0.50 0.00 -1.78 0.00 0.00 34.13 30.17 3fxt s GLU 119 CO 0.01 -0.69 1.64 0.77 -0.49 0.00 0.00 175.26 176.49 3fxt h SER 120 N 0.24 -0.23 -0.23 -0.19 0.02 -2.04 -3.00 113.55 108.12 3fxt h SER 120 Ca -0.36 0.19 0.00 0.00 -0.84 0.00 0.00 61.79 60.78 3fxt h SER 120 Cb 1.28 0.31 0.00 0.00 0.14 0.00 0.00 62.40 64.14 3fxt h SER 120 CO 0.44 -0.16 0.00 -0.90 -1.14 0.00 0.00 176.83 175.07 3fxt n ASP 121 N -5.30 3.31 -3.53 3.07 5.75 -1.26 -4.93 116.55 113.66 3fxt n ASP 121 Ca 0.15 -2.68 -0.08 0.00 -0.01 0.00 0.00 54.79 52.17 3fxt n ASP 121 Cb 0.52 -0.41 -0.02 0.00 -1.03 0.00 0.00 41.12 40.18 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 -1.73 -0.37 0.09 -1.12 1.04 -1.13 -0.89 113.70 109.59 3fxt s SER 122 Ca 0.33 -0.06 0.05 0.00 0.48 0.00 0.00 55.95 56.75 3fxt s SER 122 Cb 0.25 0.43 -0.03 0.00 0.10 0.00 0.00 66.02 66.77 3fxt s SER 122 CO 0.09 -0.72 -0.13 -0.94 0.98 0.00 0.00 173.24 172.52 3fxt s SER 123 N -2.59 1.75 -0.10 7.02 1.04 -0.25 -0.72 113.70 119.86 3fxt s SER 123 Ca 0.05 -0.72 0.04 0.00 0.48 0.00 0.00 55.95 55.80 3fxt s SER 123 Cb -0.01 -0.05 0.00 0.00 0.10 0.00 0.00 66.02 66.07 3fxt s SER 123 CO -0.08 -0.13 -0.22 -0.89 0.98 0.00 0.00 173.24 172.90 3fxt s THR 124 N -1.79 1.93 0.21 2.02 2.01 0.27 -1.04 115.64 119.26 3fxt s THR 124 Ca 0.03 -0.94 0.11 0.00 0.31 0.00 0.00 61.69 61.21 3fxt s THR 124 Cb -0.07 -1.68 -0.05 0.00 0.01 0.00 0.00 72.50 70.72 3fxt s THR 124 CO 0.02 0.53 -0.22 -0.76 -0.69 0.00 0.00 174.62 173.50 3fxt s LEU 125 N 0.43 2.50 0.01 4.42 1.02 0.30 -0.10 118.68 127.27 3fxt s LEU 125 Ca -0.17 -0.88 -0.07 0.00 0.02 0.00 0.00 54.13 53.03 3fxt s LEU 125 Cb -0.17 -1.19 -0.00 0.00 0.02 0.00 0.00 46.19 44.84 3fxt s LEU 125 CO 0.07 0.10 0.12 0.28 0.02 0.00 0.00 176.35 176.95 3fxt s THR 126 N -1.83 0.09 -0.07 5.49 -1.32 -0.39 -0.52 115.64 117.08 3fxt s THR 126 Ca 0.23 -0.75 -0.00 0.00 -1.21 0.00 0.00 61.69 59.96 3fxt s THR 126 Cb -0.07 -0.47 0.03 0.00 -1.51 0.00 0.00 72.50 70.47 3fxt s THR 126 CO 0.11 -0.41 -0.03 -0.22 -2.21 0.00 0.00 174.62 171.86 3fxt s LEU 127 N -1.48 0.93 0.14 9.08 2.96 0.07 -1.99 118.68 128.39 3fxt s LEU 127 Ca -0.14 -0.15 -0.30 0.00 -0.22 0.00 0.00 54.13 53.32 3fxt s LEU 127 Cb -0.07 -0.55 -0.07 0.00 0.50 0.00 0.00 46.19 46.00 3fxt s LEU 127 CO 0.01 -0.14 1.17 0.86 -1.32 0.00 0.00 176.35 176.93 3fxt s TRP 128 N 1.62 3.48 -0.15 5.38 -0.00 -1.26 -0.79 118.94 127.22 3fxt s TRP 128 Ca 0.01 1.44 -0.04 0.00 -0.00 0.00 0.00 56.10 57.50 3fxt s TRP 128 Cb -0.13 -3.38 -0.08 0.00 -0.00 0.00 0.00 33.47 29.88 3fxt s TRP 128 CO -0.04 -1.03 -0.17 1.28 -0.00 0.00 0.00 176.95 176.98 3fxt n LEU 129 N 2.98 1.93 -3.83 5.86 4.77 0.48 -4.94 117.00 124.25 3fxt n LEU 129 Ca 0.05 0.07 -0.07 0.00 -0.03 0.00 0.00 56.01 56.04 3fxt n LEU 129 Cb 0.46 -0.49 0.00 0.00 -2.33 0.00 0.00 43.42 41.06 3fxt n LEU 129 CO 0.55 0.51 0.56 0.00 -1.33 0.00 0.00 177.39 177.68 3fxt s ARG 130 N -2.29 1.85 0.00 3.23 1.70 -0.70 -5.01 118.95 117.72 3fxt s ARG 130 Ca -0.21 -1.11 0.31 0.00 -0.47 0.00 0.00 55.73 54.25 3fxt s ARG 130 Cb 0.07 0.57 1.86 0.00 -0.57 0.00 0.00 34.95 36.88 3fxt s ARG 130 CO 0.31 -0.86 2.19 0.39 -1.08 0.00 0.00 175.30 176.24