#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jxl s ASP 2 N 0.00 5.40 0.57 7.83 1.01 -1.26 -4.89 116.67 125.33 2jxl s ASP 2 Ca 0.00 -3.74 0.31 0.00 0.71 0.00 0.00 52.55 49.83 2jxl s ASP 2 Cb 0.00 -1.78 1.70 0.00 1.01 0.00 0.00 42.92 43.85 2jxl s ASP 2 CO 0.00 -0.15 2.17 -0.78 0.21 0.00 0.00 175.17 176.63 2jxl h ASP 3 N 5.78 0.00 -0.06 0.27 1.82 -2.05 -1.86 116.42 120.31 2jxl h ASP 3 Ca 0.14 0.00 -0.03 0.00 -0.39 0.00 0.00 57.03 56.75 2jxl h ASP 3 Cb 0.79 0.00 -0.01 0.00 0.68 0.00 0.00 39.33 40.79 2jxl h ASP 3 CO 0.78 0.06 -0.02 -0.29 -1.61 0.00 0.00 179.24 178.17 2jxl h ILE 4 N 0.00 1.12 0.19 2.25 2.10 -2.00 -1.14 117.51 120.03 2jxl h ILE 4 Ca -0.00 -0.45 -0.32 0.00 1.08 0.00 0.00 64.86 65.17 2jxl h ILE 4 Cb 0.18 1.02 0.02 0.00 -1.09 0.00 0.00 36.82 36.95 2jxl h ILE 4 CO 0.01 0.15 -1.53 1.88 -1.08 0.00 0.00 178.15 177.58 2jxl h TYR 5 N 0.22 0.74 -0.91 2.19 0.05 -1.73 -3.30 116.97 114.23 2jxl h TYR 5 Ca 0.05 -0.54 -0.00 0.00 0.05 0.00 0.00 58.73 58.30 2jxl h TYR 5 Cb 0.19 -0.03 -0.04 0.00 1.01 0.00 0.00 36.73 37.85 2jxl h TYR 5 CO 0.00 1.59 0.57 0.87 -1.05 0.00 0.00 178.16 180.14 2jxl h LYS 6 N 0.00 1.22 -0.53 4.88 1.57 -1.33 -0.95 116.57 121.44 2jxl h LYS 6 Ca -0.29 -0.10 -0.00 0.00 -1.87 0.00 0.00 60.65 58.39 2jxl h LYS 6 Cb 2.02 -0.26 -0.03 0.00 0.08 0.00 0.00 32.23 34.04 2jxl h LYS 6 CO 0.18 0.84 0.32 0.00 -0.57 0.00 0.00 179.45 180.22 2jxl h ALA 7 N 1.38 1.57 0.00 3.86 0.00 -1.33 -0.74 119.26 123.99 2jxl h ALA 7 Ca 0.33 -0.06 -0.13 0.00 0.00 0.00 0.00 54.91 55.05 2jxl h ALA 7 Cb -0.08 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.47 2jxl h ALA 7 CO -0.06 0.38 -0.61 0.00 0.00 0.00 0.00 179.25 178.95 2jxl h ALA 8 N 1.63 0.61 -0.03 0.00 0.00 -1.44 -2.97 119.26 117.06 2jxl h ALA 8 Ca 0.19 -0.55 -0.04 0.00 0.00 0.00 0.00 54.91 54.51 2jxl h ALA 8 Cb -0.03 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.67 2jxl h ALA 8 CO -0.04 0.75 -0.15 0.28 0.00 0.00 0.00 179.25 180.10 2jxl h VAL 9 N 0.00 1.49 0.00 0.00 2.07 -0.29 -2.98 116.25 116.54 2jxl h VAL 9 Ca -0.01 -1.67 -0.05 0.00 0.82 0.00 0.00 66.70 65.80 2jxl h VAL 9 Cb 1.46 2.51 -0.01 0.00 -1.52 0.00 0.00 31.29 33.74 2jxl h VAL 9 CO 0.08 0.46 -0.23 -0.33 0.02 0.00 0.00 177.57 177.57 2jxl h GLU 10 N -0.45 0.00 -0.44 1.57 5.08 -1.28 -1.77 114.58 117.29 2jxl h GLU 10 Ca -0.01 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.35 2jxl h GLU 10 Cb 0.82 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.07 2jxl h GLU 10 CO 0.03 0.23 0.00 0.00 -1.00 0.00 0.00 179.01 178.27 2jxl n GLN 11 N -3.77 2.03 -0.89 2.33 10.64 -1.12 -4.92 117.38 121.68 2jxl n GLN 11 Ca -0.01 -1.36 -0.30 0.00 -1.83 0.00 0.00 57.00 53.49 2jxl n GLN 11 Cb 0.33 -1.39 0.26 0.00 -0.86 0.00 0.00 30.24 28.58 2jxl n GLN 11 CO 0.00 0.00 0.00 -0.51 -1.83 0.00 0.00 177.06 174.72 2jxl s LEU 12 N -1.06 0.13 0.21 2.61 1.43 -0.67 -5.03 118.68 116.30 2jxl s LEU 12 Ca 0.25 0.63 0.06 0.00 -1.03 0.00 0.00 54.13 54.04 2jxl s LEU 12 Cb 0.14 -2.23 -0.04 0.00 0.03 0.00 0.00 46.19 44.09 2jxl s LEU 12 CO 0.15 -4.56 0.17 0.28 0.23 0.00 0.00 176.35 172.62 2jxl s THR 13 N -2.82 4.48 0.36 5.49 -1.32 -1.26 -4.99 115.64 115.57 2jxl s THR 13 Ca 0.71 -1.23 0.12 0.00 -1.21 0.00 0.00 61.69 60.08 2jxl s THR 13 Cb -0.09 -3.35 0.34 0.00 -1.51 0.00 0.00 72.50 67.89 2jxl s THR 13 CO 0.56 -0.23 1.79 -0.33 -2.21 0.00 0.00 174.62 174.21 2jxl h GLU 14 N 1.96 0.56 -0.58 7.08 5.08 -2.00 0.15 114.58 126.84 2jxl h GLU 14 Ca -0.48 -0.03 -0.09 0.00 -1.00 0.00 0.00 59.36 57.75 2jxl h GLU 14 Cb 1.22 -0.13 -0.02 0.00 0.50 0.00 0.00 28.75 30.32 2jxl h GLU 14 CO 0.62 0.37 0.00 0.93 -1.00 0.00 0.00 179.01 179.93 2jxl h GLU 15 N 0.58 1.00 0.94 2.33 5.08 -1.98 -1.78 114.58 120.75 2jxl h GLU 15 Ca 0.56 -0.31 -0.05 0.00 -1.00 0.00 0.00 59.36 58.57 2jxl h GLU 15 Cb 1.13 -0.10 0.01 0.00 0.50 0.00 0.00 28.75 30.29 2jxl h GLU 15 CO -0.31 0.98 -0.45 1.96 -1.00 0.00 0.00 179.01 180.19 2jxl h GLN 16 N 0.92 -1.22 -0.96 2.33 1.08 -1.10 -0.24 115.11 115.91 2jxl h GLN 16 Ca 0.17 0.08 0.13 0.00 -1.45 0.00 0.00 58.65 57.58 2jxl h GLN 16 Cb 0.53 0.28 -0.08 0.00 -0.05 0.00 0.00 27.48 28.16 2jxl h GLN 16 CO 0.03 -0.81 0.61 0.87 -0.95 0.00 0.00 178.83 178.58 2jxl h LYS 17 N -1.33 0.87 0.00 1.46 6.56 -1.44 0.14 116.57 122.83 2jxl h LYS 17 Ca -0.13 -0.05 -0.07 0.00 -1.06 0.00 0.00 60.65 59.34 2jxl h LYS 17 Cb 0.97 -0.20 -0.01 0.00 -0.57 0.00 0.00 32.23 32.42 2jxl h LYS 17 CO 0.21 0.57 -0.33 -0.91 -2.06 0.00 0.00 179.45 176.94 2jxl h ASN 18 N 0.89 0.00 0.08 0.86 2.35 -1.17 -0.05 115.58 118.54 2jxl h ASN 18 Ca 0.48 0.00 -0.00 0.00 -0.55 0.00 0.00 56.30 56.23 2jxl h ASN 18 Cb 0.56 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.93 2jxl h ASN 18 CO -0.24 0.33 -0.04 -0.33 -1.65 0.00 0.00 177.43 175.50 2jxl h GLU 19 N 0.00 -0.10 -0.18 0.81 4.39 0.11 -2.70 114.58 116.90 2jxl h GLU 19 Ca -0.00 0.01 -0.01 0.00 0.34 0.00 0.00 59.36 59.69 2jxl h GLU 19 Cb 0.62 0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 29.29 2jxl h GLU 19 CO 0.04 0.46 0.06 0.74 -1.16 0.00 0.00 179.01 179.15 2jxl h PHE 20 N -0.82 0.30 -0.61 4.33 0.04 -1.21 0.23 116.94 119.20 2jxl h PHE 20 Ca -0.01 -0.03 0.10 0.00 2.80 0.00 0.00 57.97 60.83 2jxl h PHE 20 Cb 0.60 -0.09 -0.04 0.00 2.20 0.00 0.00 35.95 38.63 2jxl h PHE 20 CO 0.13 0.38 0.41 -0.22 -0.60 0.00 0.00 178.31 178.41 2jxl h LYS 21 N 0.12 0.41 0.00 1.51 3.64 -1.13 0.24 116.57 121.37 2jxl h LYS 21 Ca 0.06 -0.02 -0.00 0.00 -1.27 0.00 0.00 60.65 59.41 2jxl h LYS 21 Cb 0.23 -0.09 -0.00 0.00 -0.41 0.00 0.00 32.23 31.95 2jxl h LYS 21 CO -0.00 0.27 -0.07 0.00 -2.27 0.00 0.00 179.45 177.38 2jxl h ALA 22 N 1.69 0.00 -0.46 5.00 0.00 -1.14 -3.21 119.26 121.15 2jxl h ALA 22 Ca 0.28 -0.13 0.13 0.00 0.00 0.00 0.00 54.91 55.19 2jxl h ALA 22 Cb 0.53 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.36 2jxl h ALA 22 CO -0.08 0.06 0.40 0.00 0.00 0.00 0.00 179.25 179.63 2jxl h ALA 23 N -0.86 2.27 -0.02 0.00 0.00 -0.42 0.24 119.26 120.46 2jxl h ALA 23 Ca -0.01 -0.02 -0.14 0.00 0.00 0.00 0.00 54.91 54.75 2jxl h ALA 23 Cb 0.20 0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.01 2jxl h ALA 23 CO -0.00 -0.63 -0.62 0.35 0.00 0.00 0.00 179.25 178.34 2jxl h PHE 24 N 0.00 0.11 -0.44 0.00 3.57 -0.63 -2.89 116.94 116.65 2jxl h PHE 24 Ca 0.22 -0.05 -0.06 0.00 3.53 0.00 0.00 57.97 61.61 2jxl h PHE 24 Cb 1.01 -0.02 -0.02 0.00 2.79 0.00 0.00 35.95 39.71 2jxl h PHE 24 CO 0.00 0.69 0.02 0.22 -2.23 0.00 0.00 178.31 177.01 2jxl h ASP 25 N 0.06 0.75 -0.45 0.41 3.58 -0.53 -2.21 116.42 118.04 2jxl h ASP 25 Ca -0.01 -0.29 -0.08 0.00 0.42 0.00 0.00 57.03 57.07 2jxl h ASP 25 Cb 1.11 -0.20 -0.02 0.00 1.72 0.00 0.00 39.33 41.94 2jxl h ASP 25 CO 0.09 0.85 -0.01 0.40 -2.88 0.00 0.00 179.24 177.69 2jxl h ILE 26 N 0.61 1.25 0.24 2.25 5.03 -1.50 0.25 117.51 125.64 2jxl h ILE 26 Ca 0.13 -1.07 -0.01 0.00 -0.12 0.00 0.00 64.86 63.79 2jxl h ILE 26 Cb 0.46 0.87 0.00 0.00 -3.03 0.00 0.00 36.82 35.12 2jxl h ILE 26 CO 0.02 0.38 -0.11 -0.26 -0.68 0.00 0.00 178.15 177.49 2jxl h PHE 27 N 0.81 -0.29 -0.09 1.37 -1.00 -1.36 -2.61 116.94 113.77 2jxl h PHE 27 Ca 0.15 -0.01 0.00 0.00 2.81 0.00 0.00 57.97 60.92 2jxl h PHE 27 Cb 0.50 0.10 0.00 0.00 3.61 0.00 0.00 35.95 40.16 2jxl h PHE 27 CO 0.03 -0.08 0.00 1.33 -1.61 0.00 0.00 178.31 177.98 2jxl n VAL 28 N -5.17 0.11 0.30 -0.55 0.24 -0.84 -3.80 118.33 108.62 2jxl n VAL 28 Ca -0.09 -0.17 0.18 0.00 -2.04 0.00 0.00 64.34 62.21 2jxl n VAL 28 Cb 0.19 0.04 0.89 0.00 -1.47 0.00 0.00 33.84 33.49 2jxl n VAL 28 CO 0.00 0.00 0.00 0.17 -2.14 0.00 0.00 176.83 174.86 2jxl h LEU 29 N 1.06 0.00 0.00 1.34 8.10 -0.09 -2.26 115.31 123.47 2jxl h LEU 29 Ca 0.00 0.00 -0.16 0.00 0.11 0.00 0.00 57.88 57.83 2jxl h LEU 29 Cb 0.23 0.00 -0.03 0.00 -0.44 0.00 0.00 40.66 40.43 2jxl h LEU 29 CO 0.00 0.04 -1.27 1.23 -4.11 0.00 0.00 178.44 174.33 2jxl h GLY 30 N 0.94 0.00 -0.84 0.17 0.00 -1.73 -3.47 103.07 98.13 2jxl h GLY 30 Ca -0.00 0.00 -0.39 0.00 0.00 0.00 0.00 47.33 46.94 2jxl h GLY 30 CO 0.00 0.00 0.20 0.00 0.00 0.00 0.00 176.54 176.75 2jxl n ALA 31 N -2.37 -2.68 -0.09 3.60 0.00 -0.85 -5.03 120.51 113.08 2jxl n ALA 31 Ca -0.08 -1.58 -0.14 0.00 0.00 0.00 0.00 53.44 51.64 2jxl n ALA 31 Cb 0.83 -0.10 -0.07 0.00 0.00 0.00 0.00 19.45 20.11 2jxl n ALA 31 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 2jxl n GLU 32 N -4.36 0.41 0.02 0.00 4.07 -1.26 -4.66 120.64 114.86 2jxl n GLU 32 Ca 0.15 0.12 -0.12 0.00 -0.06 0.00 0.00 57.16 57.24 2jxl n GLU 32 Cb 0.56 -1.29 -0.14 0.00 -0.06 0.00 0.00 31.44 30.51 2jxl n GLU 32 CO 0.00 0.00 0.00 0.22 -0.06 0.00 0.00 177.13 177.29 2jxl h ASP 33 N -0.17 0.17 0.00 4.31 3.58 -1.96 -3.49 116.42 118.86 2jxl h ASP 33 Ca -0.40 -0.27 0.00 0.00 0.42 0.00 0.00 57.03 56.78 2jxl h ASP 33 Cb 1.54 -0.05 0.00 0.00 1.72 0.00 0.00 39.33 42.53 2jxl h ASP 33 CO -0.12 1.24 0.00 0.61 -2.88 0.00 0.00 179.24 178.09 2jxl n GLY 34 N 1.60 0.64 3.39 -0.78 0.00 -1.26 -5.16 105.19 103.62 2jxl n GLY 34 Ca -0.16 -0.53 -0.13 0.00 0.00 0.00 0.00 46.02 45.20 2jxl n GLY 34 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2jxl s ILE 36 N -3.73 1.11 0.29 0.00 1.01 -1.23 -4.59 121.20 114.06 2jxl s ILE 36 Ca 0.33 -0.64 -0.09 0.00 0.00 0.00 0.00 60.65 60.25 2jxl s ILE 36 Cb 0.02 -1.29 -0.07 0.00 0.01 0.00 0.00 42.46 41.14 2jxl s ILE 36 CO 0.16 0.12 0.62 -0.94 0.00 0.00 0.00 174.94 174.89 2jxl s SER 37 N 1.63 6.58 0.59 3.58 1.04 -1.26 -2.36 113.70 123.50 2jxl s SER 37 Ca 0.01 0.96 0.29 0.00 0.48 0.00 0.00 55.95 57.68 2jxl s SER 37 Cb -0.15 -2.24 1.57 0.00 0.10 0.00 0.00 66.02 65.29 2jxl s SER 37 CO -0.08 -0.19 2.00 0.00 0.98 0.00 0.00 173.24 175.96 2jxl h THR 38 N 1.65 0.43 0.57 2.02 1.03 -1.96 0.26 112.91 116.91 2jxl h THR 38 Ca -0.47 0.00 -0.03 0.00 -0.01 0.00 0.00 66.41 65.90 2jxl h THR 38 Cb 1.18 0.73 0.01 0.00 -1.07 0.00 0.00 68.15 69.00 2jxl h THR 38 CO 0.67 0.00 -0.27 0.50 -0.01 0.00 0.00 175.52 176.40 2jxl h LYS 39 N 0.00 -0.74 -0.07 0.00 3.11 -1.93 -2.87 116.57 114.08 2jxl h LYS 39 Ca 0.15 0.05 -0.21 0.00 -2.81 0.00 0.00 60.65 57.83 2jxl h LYS 39 Cb 0.81 0.17 0.00 0.00 -1.00 0.00 0.00 32.23 32.21 2jxl h LYS 39 CO -0.00 -0.43 -0.81 0.93 -2.81 0.00 0.00 179.45 176.33 2jxl h GLU 40 N -0.98 0.51 -0.85 1.90 4.39 -1.78 -3.14 114.58 114.63 2jxl h GLU 40 Ca -0.08 -0.45 0.24 0.00 0.34 0.00 0.00 59.36 59.42 2jxl h GLU 40 Cb 0.65 0.10 -0.04 0.00 -0.10 0.00 0.00 28.75 29.37 2jxl h GLU 40 CO 0.13 1.08 0.61 1.25 -1.16 0.00 0.00 179.01 180.92 2jxl h LEU 41 N 0.33 0.02 -1.02 1.33 5.85 -0.55 0.54 115.31 121.81 2jxl h LEU 41 Ca -0.05 0.00 0.01 0.00 0.84 0.00 0.00 57.88 58.68 2jxl h LEU 41 Cb 1.41 -0.00 -0.05 0.00 0.37 0.00 0.00 40.66 42.39 2jxl h LEU 41 CO 0.15 0.01 0.63 1.23 -0.34 0.00 0.00 178.44 180.11 2jxl h GLY 42 N 0.02 1.37 1.40 3.75 0.00 -1.45 -2.13 103.07 106.04 2jxl h GLY 42 Ca 0.41 -0.53 -0.03 0.00 0.00 0.00 0.00 47.33 47.18 2jxl h GLY 42 CO -0.01 0.52 0.21 0.07 0.00 0.00 0.00 176.54 177.33 2jxl h LYS 43 N 1.32 0.77 -0.37 4.80 2.10 -1.06 -2.39 116.57 121.74 2jxl h LYS 43 Ca 0.35 -0.11 -0.09 0.00 -2.00 0.00 0.00 60.65 58.79 2jxl h LYS 43 Cb -0.13 -0.14 -0.02 0.00 -0.90 0.00 0.00 32.23 31.05 2jxl h LYS 43 CO -0.07 0.64 -0.16 0.28 -2.00 0.00 0.00 179.45 178.14 2jxl h VAL 44 N 0.77 1.26 -0.93 0.07 2.07 -1.40 -2.81 116.25 115.27 2jxl h VAL 44 Ca 0.18 -1.19 0.21 0.00 0.82 0.00 0.00 66.70 66.72 2jxl h VAL 44 Cb 0.16 1.14 -0.07 0.00 -1.52 0.00 0.00 31.29 31.00 2jxl h VAL 44 CO -0.02 0.40 0.61 0.24 0.02 0.00 0.00 177.57 178.82 2jxl h MET 45 N 0.61 0.42 -0.41 1.57 2.86 -1.04 0.24 114.93 119.19 2jxl h MET 45 Ca 0.10 -0.03 -0.05 0.00 -2.06 0.00 0.00 59.70 57.66 2jxl h MET 45 Cb 0.61 -0.09 -0.02 0.00 0.06 0.00 0.00 31.60 32.16 2jxl h MET 45 CO 0.04 0.28 0.04 0.00 1.06 0.00 0.00 176.91 178.33 2jxl h ARG 46 N 0.43 0.63 -0.02 1.72 2.47 -1.16 -2.10 114.38 116.35 2jxl h ARG 46 Ca 0.49 -0.13 -0.07 0.00 -1.26 0.00 0.00 59.98 59.01 2jxl h ARG 46 Cb 1.20 -0.09 -0.01 0.00 -1.65 0.00 0.00 29.97 29.42 2jxl h ARG 46 CO -0.20 0.63 -0.30 0.52 0.56 0.00 0.00 179.97 181.17 2jxl h MET 47 N 0.61 0.03 0.00 0.04 2.86 -0.62 -2.26 114.93 115.59 2jxl h MET 47 Ca 0.13 -0.01 -0.07 0.00 -2.06 0.00 0.00 59.70 57.69 2jxl h MET 47 Cb 0.33 -0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.97 2jxl h MET 47 CO 0.01 0.33 -0.31 -0.07 1.06 0.00 0.00 176.91 177.93 2jxl h LEU 48 N 0.03 0.00 0.00 1.22 -0.00 -1.18 -3.46 115.31 111.92 2jxl h LEU 48 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.88 2jxl h LEU 48 Cb 0.55 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.21 2jxl h LEU 48 CO 0.04 0.31 0.00 0.61 -0.00 0.00 0.00 178.44 179.40 2jxl n GLY 49 N 0.49 1.37 3.20 0.83 0.00 -0.85 -5.12 105.19 105.11 2jxl n GLY 49 Ca 0.01 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.89 2jxl n GLY 49 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2jxl s GLN 50 N -0.28 0.92 -0.40 1.61 1.11 -0.92 -5.02 119.66 116.68 2jxl s GLN 50 Ca 0.00 -1.27 0.09 0.00 0.01 0.00 0.00 55.36 54.19 2jxl s GLN 50 Cb 0.00 -0.54 0.27 0.00 -1.01 0.00 0.00 33.01 31.73 2jxl s GLN 50 CO 0.00 0.07 0.58 0.27 0.01 0.00 0.00 175.29 176.22 2jxl n ASN 51 N 0.27 0.47 -4.75 5.90 0.23 -1.26 -2.21 115.26 113.91 2jxl n ASN 51 Ca -0.14 -2.80 -0.31 0.00 -0.53 0.00 0.00 54.58 50.81 2jxl n ASN 51 Cb 0.59 -0.64 0.11 0.00 -2.08 0.00 0.00 39.78 37.76 2jxl n ASN 51 CO 0.00 0.00 0.00 -2.16 -0.93 0.00 0.00 177.26 174.17 2jxl s PRO 52 N -1.52 1.94 0.93 -0.53 0.04 -1.26 -5.00 135.00 129.60 2jxl s PRO 52 Ca 0.36 1.06 -0.12 0.00 0.04 0.00 0.00 61.00 62.35 2jxl s PRO 52 Cb 0.21 -1.87 0.09 0.00 0.04 0.00 0.00 34.50 32.97 2jxl s PRO 52 CO -0.10 -1.83 0.76 0.25 0.04 0.00 0.00 177.00 176.12 2jxl n THR 53 N -3.64 0.10 -0.03 1.26 -2.24 -1.26 -4.90 114.28 103.57 2jxl n THR 53 Ca 0.08 -0.11 -0.13 0.00 -2.27 0.00 0.00 64.05 61.62 2jxl n THR 53 Cb 0.54 -0.81 -0.09 0.00 -2.10 0.00 0.00 70.33 67.87 2jxl n THR 53 CO 0.00 0.00 0.00 1.55 -0.57 0.00 0.00 175.07 176.05 2jxl h PRO 54 N -1.67 0.14 -0.03 -0.78 0.13 -1.97 -3.06 132.00 124.76 2jxl h PRO 54 Ca -0.43 -0.07 -0.05 0.00 -0.87 0.00 0.00 66.00 64.58 2jxl h PRO 54 Cb 1.28 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.40 2jxl h PRO 54 CO 0.38 0.58 -0.20 0.93 -0.23 0.00 0.00 178.00 179.46 2jxl h GLU 55 N -0.31 0.05 0.00 0.86 5.08 -1.97 -2.10 114.58 116.19 2jxl h GLU 55 Ca 0.01 -0.01 -0.07 0.00 -1.00 0.00 0.00 59.36 58.29 2jxl h GLU 55 Cb 0.56 -0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.79 2jxl h GLU 55 CO 0.01 0.25 -0.32 0.93 -1.00 0.00 0.00 179.01 178.89 2jxl h GLU 56 N 0.05 0.00 0.31 2.33 4.39 -1.92 -3.10 114.58 116.64 2jxl h GLU 56 Ca 0.01 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.70 2jxl h GLU 56 Cb 0.38 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.02 2jxl h GLU 56 CO 0.03 0.32 -0.27 -0.07 -1.16 0.00 0.00 179.01 177.86 2jxl h LEU 57 N 0.00 -0.70 -2.32 1.33 3.38 -1.27 -1.46 115.31 114.27 2jxl h LEU 57 Ca -0.00 0.06 0.04 0.00 0.09 0.00 0.00 57.88 58.06 2jxl h LEU 57 Cb 0.56 0.23 -0.00 0.00 0.09 0.00 0.00 40.66 41.54 2jxl h LEU 57 CO 0.04 -0.39 0.15 -0.61 0.09 0.00 0.00 178.44 177.72 2jxl h GLN 58 N -0.59 0.00 0.40 1.13 4.15 -1.63 -2.23 115.11 116.34 2jxl h GLN 58 Ca -0.02 0.00 -0.02 0.00 0.77 0.00 0.00 58.65 59.38 2jxl h GLN 58 Cb 0.53 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.22 2jxl h GLN 58 CO -0.03 0.00 -0.19 1.49 -1.93 0.00 0.00 178.83 178.17 2jxl h GLU 59 N 0.00 -0.52 0.00 1.69 4.57 -1.24 -0.28 114.58 118.81 2jxl h GLU 59 Ca 0.06 0.04 -0.06 0.00 -1.18 0.00 0.00 59.36 58.21 2jxl h GLU 59 Cb 0.36 0.12 -0.01 0.00 -0.16 0.00 0.00 28.75 29.06 2jxl h GLU 59 CO -0.00 -0.34 -0.28 0.52 -1.18 0.00 0.00 179.01 177.73 2jxl h MET 60 N -0.55 0.00 0.00 1.92 2.86 -1.31 -2.46 114.93 115.39 2jxl h MET 60 Ca -0.05 0.00 -0.04 0.00 -2.06 0.00 0.00 59.70 57.54 2jxl h MET 60 Cb 0.42 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.08 2jxl h MET 60 CO 0.09 0.28 -0.21 0.82 1.06 0.00 0.00 176.91 178.95 2jxl h ILE 61 N 0.00 0.42 -0.00 -1.22 2.04 -1.06 -2.98 117.51 114.71 2jxl h ILE 61 Ca -0.00 -1.24 -0.00 0.00 1.00 0.00 0.00 64.86 64.61 2jxl h ILE 61 Cb 0.65 1.92 -0.00 0.00 -0.74 0.00 0.00 36.82 38.64 2jxl h ILE 61 CO 0.04 0.20 0.00 -0.78 0.00 0.00 0.00 178.15 177.61 2jxl h ASP 62 N 0.00 0.01 0.93 1.72 3.58 -0.55 0.29 116.42 122.40 2jxl h ASP 62 Ca -0.00 -0.27 -0.03 0.00 0.42 0.00 0.00 57.03 57.15 2jxl h ASP 62 Cb 0.90 -0.00 -0.00 0.00 1.72 0.00 0.00 39.33 41.95 2jxl h ASP 62 CO 0.03 0.27 -0.14 -0.33 -2.88 0.00 0.00 179.24 176.19 2jxl h GLU 63 N -0.26 0.00 0.00 0.28 3.07 -1.63 -3.22 114.58 112.82 2jxl h GLU 63 Ca 0.00 0.00 -0.03 0.00 -0.50 0.00 0.00 59.36 58.83 2jxl h GLU 63 Cb 0.27 0.00 -0.00 0.00 -0.84 0.00 0.00 28.75 28.18 2jxl h GLU 63 CO 0.00 0.14 -0.16 0.28 -1.40 0.00 0.00 179.01 177.88 2jxl h VAL 64 N 0.00 1.53 -2.15 3.13 2.07 -1.34 -3.43 116.25 116.04 2jxl h VAL 64 Ca -0.00 -2.20 -0.56 0.00 0.82 0.00 0.00 66.70 64.76 2jxl h VAL 64 Cb 0.65 2.94 -0.01 0.00 -1.52 0.00 0.00 31.29 33.34 2jxl h VAL 64 CO 0.02 0.52 1.43 -0.62 0.02 0.00 0.00 177.57 178.94 2jxl s ASP 65 N -6.23 5.41 0.15 0.57 -1.08 0.10 -4.84 116.67 110.75 2jxl s ASP 65 Ca -0.19 1.42 -0.12 0.00 -0.52 0.00 0.00 52.55 53.14 2jxl s ASP 65 Cb -0.02 -2.52 0.01 0.00 -1.46 0.00 0.00 42.92 38.94 2jxl s ASP 65 CO 0.62 -2.07 1.59 -0.33 0.52 0.00 0.00 175.17 175.49 2jxl h GLU 66 N 15.09 0.89 -0.00 4.34 5.08 -1.85 -2.98 114.58 135.15 2jxl h GLU 66 Ca -0.34 -0.31 0.00 0.00 -1.00 0.00 0.00 59.36 57.71 2jxl h GLU 66 Cb 1.21 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 30.39 2jxl h GLU 66 CO 1.04 0.95 -0.59 -0.40 -1.00 0.00 0.00 179.01 179.01 2jxl n ASP 67 N -4.29 1.02 -3.65 1.42 5.75 -1.26 -4.98 116.55 110.57 2jxl n ASP 67 Ca 0.01 -0.82 -0.22 0.00 -0.01 0.00 0.00 54.79 53.75 2jxl n ASP 67 Cb 0.35 0.48 0.05 0.00 -1.03 0.00 0.00 41.12 40.97 2jxl n ASP 67 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 2jxl n GLY 68 N 1.45 -0.36 0.00 6.12 0.00 -1.13 -4.86 105.19 106.41 2jxl n GLY 68 Ca 0.07 0.14 0.12 0.00 0.00 0.00 0.00 46.02 46.35 2jxl n GLY 68 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2jxl n SER 69 N -3.04 0.00 0.00 1.61 3.41 -1.26 -4.86 113.62 109.47 2jxl n SER 69 Ca -0.22 0.37 0.00 0.00 -0.26 0.00 0.00 58.87 58.76 2jxl n SER 69 Cb 0.64 -0.45 0.00 0.00 -0.26 0.00 0.00 64.21 64.14 2jxl n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2jxl n GLY 70 N 0.94 0.49 3.38 5.00 0.00 -1.26 -5.07 105.19 108.68 2jxl n GLY 70 Ca 0.07 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.98 2jxl n GLY 70 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 2jxl s THR 71 N -2.00 0.00 -0.21 2.61 -4.23 -1.26 -4.34 115.64 106.21 2jxl s THR 71 Ca 0.00 -1.72 -0.09 0.00 -1.18 0.00 0.00 61.69 58.70 2jxl s THR 71 Cb 0.00 -2.37 -0.04 0.00 1.34 0.00 0.00 72.50 71.43 2jxl s THR 71 CO 0.00 0.00 0.10 -0.69 -0.54 0.00 0.00 174.62 173.49 2jxl s VAL 72 N -4.07 5.03 0.45 2.29 1.01 -0.99 -4.76 120.40 119.36 2jxl s VAL 72 Ca 0.31 0.06 0.05 0.00 0.00 0.00 0.00 61.98 62.40 2jxl s VAL 72 Cb 0.03 -3.30 0.01 0.00 0.00 0.00 0.00 36.38 33.12 2jxl s VAL 72 CO 0.11 0.41 0.63 -0.62 0.00 0.00 0.00 175.10 175.63 2jxl s ASP 73 N 0.69 5.59 0.48 3.32 2.15 -1.26 -3.56 116.67 124.08 2jxl s ASP 73 Ca 0.06 -0.19 0.21 0.00 0.43 0.00 0.00 52.55 53.06 2jxl s ASP 73 Cb -0.13 -0.89 1.25 0.00 -0.30 0.00 0.00 42.92 42.85 2jxl s ASP 73 CO 0.01 -0.84 1.95 0.15 -0.17 0.00 0.00 175.17 176.28 2jxl h PHE 74 N 0.46 0.22 0.55 -5.34 3.57 -1.97 0.49 116.94 114.92 2jxl h PHE 74 Ca -0.42 0.01 -0.03 0.00 3.53 0.00 0.00 57.97 61.06 2jxl h PHE 74 Cb 1.28 -0.07 0.01 0.00 2.79 0.00 0.00 35.95 39.96 2jxl h PHE 74 CO 0.40 0.08 -0.26 -0.44 -2.23 0.00 0.00 178.31 175.86 2jxl h ASP 75 N 0.19 -0.62 0.18 0.41 3.32 -2.00 -2.07 116.42 115.82 2jxl h ASP 75 Ca 0.32 0.02 -0.03 0.00 0.02 0.00 0.00 57.03 57.36 2jxl h ASP 75 Cb 1.00 0.16 -0.00 0.00 0.22 0.00 0.00 39.33 40.70 2jxl h ASP 75 CO -0.06 -0.25 -0.16 -0.33 -1.72 0.00 0.00 179.24 176.72 2jxl h GLU 76 N -1.12 0.00 -0.07 3.56 5.08 -1.78 -1.94 114.58 118.31 2jxl h GLU 76 Ca -0.08 0.00 -0.10 0.00 -1.00 0.00 0.00 59.36 58.19 2jxl h GLU 76 Cb 0.56 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.80 2jxl h GLU 76 CO 0.12 0.16 -0.41 2.35 -1.00 0.00 0.00 179.01 180.23 2jxl h TRP 77 N 0.00 0.18 0.03 4.33 7.01 -0.04 -2.32 115.95 125.14 2jxl h TRP 77 Ca -0.00 -0.05 -0.00 0.00 2.11 0.00 0.00 58.89 60.95 2jxl h TRP 77 Cb 0.29 -0.04 0.00 0.00 -2.10 0.00 0.00 29.16 27.31 2jxl h TRP 77 CO 0.00 0.54 -0.02 -0.07 -2.79 0.00 0.00 178.44 176.10 2jxl h LEU 78 N 0.13 -0.04 -2.03 0.65 3.38 -0.61 -3.12 115.31 113.67 2jxl h LEU 78 Ca 0.01 -0.47 -0.01 0.00 0.09 0.00 0.00 57.88 57.50 2jxl h LEU 78 Cb 0.78 0.01 -0.00 0.00 0.09 0.00 0.00 40.66 41.54 2jxl h LEU 78 CO 0.06 0.46 -0.07 1.62 0.09 0.00 0.00 178.44 180.60 2jxl h VAL 79 N -0.55 0.82 -0.45 1.22 3.04 -1.50 -2.63 116.25 116.20 2jxl h VAL 79 Ca -0.00 -0.26 0.07 0.00 -1.01 0.00 0.00 66.70 65.50 2jxl h VAL 79 Cb 0.51 1.15 -0.06 0.00 -2.01 0.00 0.00 31.29 30.87 2jxl h VAL 79 CO 0.01 0.07 0.09 -0.03 -1.01 0.00 0.00 177.57 176.70 2jxl h MET 80 N 0.00 0.22 -0.17 4.17 -1.53 -1.35 0.86 114.93 117.14 2jxl h MET 80 Ca -0.00 -0.01 -0.04 0.00 -3.44 0.00 0.00 59.70 56.21 2jxl h MET 80 Cb 0.14 -0.05 -0.01 0.00 -0.55 0.00 0.00 31.60 31.14 2jxl h MET 80 CO 0.01 0.14 -0.04 1.98 0.14 0.00 0.00 176.91 179.15 2jxl h MET 81 N 0.22 0.32 -0.45 0.39 -1.53 -1.54 -2.94 114.93 109.40 2jxl h MET 81 Ca 0.22 -0.12 0.08 0.00 -3.44 0.00 0.00 59.70 56.44 2jxl h MET 81 Cb 0.28 -0.02 -0.02 0.00 -0.55 0.00 0.00 31.60 31.28 2jxl h MET 81 CO -0.29 0.58 0.31 0.00 0.14 0.00 0.00 176.91 177.65 2jxl h ALA 82 N 0.72 2.10 0.00 0.39 0.00 -1.35 0.47 119.26 121.59 2jxl h ALA 82 Ca 0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.92 2jxl h ALA 82 Cb 0.46 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 18.21 2jxl h ALA 82 CO 0.02 -0.20 -0.10 -0.09 0.00 0.00 0.00 179.25 178.87 2jxl h ARG 83 N 0.25 0.00 0.00 0.00 2.43 -0.65 -1.35 114.38 115.06 2jxl h ARG 83 Ca 0.21 0.00 -0.06 0.00 -0.81 0.00 0.00 59.98 59.32 2jxl h ARG 83 Cb 0.49 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.04 2jxl h ARG 83 CO -0.04 0.10 -0.27 0.00 -1.51 0.00 0.00 179.97 178.25 2jxl h MET 85 N 0.00 0.47 -5.47 0.00 2.86 -1.30 -3.47 114.93 108.02 2jxl h MET 85 Ca -0.00 -0.66 -0.29 0.00 -2.06 0.00 0.00 59.70 56.69 2jxl h MET 85 Cb 0.73 0.22 -0.11 0.00 0.06 0.00 0.00 31.60 32.50 2jxl h MET 85 CO 0.03 1.28 -0.43 1.17 1.06 0.00 0.00 176.91 180.03 2jxl n LYS 86 N -3.70 -2.60 -4.44 1.72 0.00 -1.14 -0.44 118.16 107.56 2jxl n LYS 86 Ca -0.11 0.27 -0.41 0.00 0.00 0.00 0.00 58.31 58.07 2jxl n LYS 86 Cb 0.98 -4.88 -0.07 0.00 0.00 0.00 0.00 35.03 31.06 2jxl n LYS 86 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.40 177.00 2jxl n ASP 87 N -2.02 -2.21 -4.45 3.14 5.75 -1.26 -4.87 116.55 110.63 2jxl n ASP 87 Ca 0.00 -1.16 -0.43 0.00 -0.01 0.00 0.00 54.79 53.19 2jxl n ASP 87 Cb 0.52 -1.88 -0.09 0.00 -1.03 0.00 0.00 41.12 38.63 2jxl n ASP 87 CO 0.00 0.00 0.00 -0.62 -0.11 0.00 0.00 177.20 176.47 2jxl s ASP 88 N -3.24 6.15 0.00 -1.12 2.15 0.42 -5.26 116.67 115.77 2jxl s ASP 88 Ca 0.81 -0.91 0.00 0.00 0.43 0.00 0.00 52.55 52.88 2jxl s ASP 88 Cb -0.46 -2.19 0.00 0.00 -0.30 0.00 0.00 42.92 39.96 2jxl s ASP 88 CO 0.99 -0.56 0.00 -1.20 -0.17 0.00 0.00 175.17 174.23