#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 0.55 0.43 3.17 1.01 -1.26 -5.04 116.67 115.53 2jxl s ASP 2 Ca 0.00 -1.04 0.22 0.00 0.71 0.00 0.00 52.55 52.44 2jxl s ASP 2 Cb 0.00 0.20 0.96 0.00 1.01 0.00 0.00 42.92 45.09 2jxl s ASP 2 CO 0.00 -0.61 1.86 -2.24 0.21 0.00 0.00 175.17 174.40 2jxl h ASP 3 N 3.07 0.00 0.33 0.27 2.03 -2.05 -1.58 116.42 118.50 2jxl h ASP 3 Ca -0.34 0.00 -0.12 0.00 -0.73 0.00 0.00 57.03 55.83 2jxl h ASP 3 Cb 1.15 0.00 -0.01 0.00 -0.83 0.00 0.00 39.33 39.64 2jxl h ASP 3 CO 0.65 0.27 -0.51 -0.29 -1.03 0.00 0.00 179.24 178.33 2jxl h ILE 4 N 0.00 1.35 0.10 4.15 2.10 -1.99 -1.79 117.51 121.43 2jxl h ILE 4 Ca -0.00 -1.75 -0.23 0.00 1.08 0.00 0.00 64.86 63.95 2jxl h ILE 4 Cb 0.67 1.86 -0.00 0.00 -1.09 0.00 0.00 36.82 38.26 2jxl h ILE 4 CO 0.03 0.52 -1.16 1.88 -1.08 0.00 0.00 178.15 178.34 2jxl h TYR 5 N 0.16 0.38 -0.39 2.19 0.05 -1.87 -3.14 116.97 114.36 2jxl h TYR 5 Ca 0.01 -0.28 -0.01 0.00 0.05 0.00 0.00 58.73 58.50 2jxl h TYR 5 Cb 0.95 -0.02 -0.02 0.00 1.01 0.00 0.00 36.73 38.66 2jxl h TYR 5 CO 0.02 1.45 0.20 1.57 -1.05 0.00 0.00 178.16 180.34 2jxl h LYS 6 N -0.45 0.53 -0.20 4.88 5.09 -1.34 -0.89 116.57 124.20 2jxl h LYS 6 Ca -0.25 -0.05 -0.18 0.00 0.09 0.00 0.00 60.65 60.26 2jxl h LYS 6 Cb 1.63 -0.11 -0.00 0.00 0.10 0.00 0.00 32.23 33.85 2jxl h LYS 6 CO 0.04 0.40 -0.59 0.00 -2.09 0.00 0.00 179.45 177.21 2jxl h ALA 7 N 1.68 0.59 -0.27 0.07 0.00 -1.45 -0.25 119.26 119.63 2jxl h ALA 7 Ca 0.14 -0.53 -0.15 0.00 0.00 0.00 0.00 54.91 54.36 2jxl h ALA 7 Cb 0.04 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.75 2jxl h ALA 7 CO -0.02 0.70 -0.45 0.00 0.00 0.00 0.00 179.25 179.47 2jxl h ALA 8 N 0.85 0.70 0.02 0.00 0.00 -1.34 -1.08 119.26 118.42 2jxl h ALA 8 Ca -0.00 -0.47 -0.27 0.00 0.00 0.00 0.00 54.91 54.17 2jxl h ALA 8 Cb 1.17 -0.10 0.02 0.00 0.00 0.00 0.00 17.79 18.87 2jxl h ALA 8 CO 0.12 0.67 -1.06 -0.24 0.00 0.00 0.00 179.25 178.73 2jxl h VAL 9 N 0.55 1.31 0.00 0.00 3.04 -1.16 -3.18 116.25 116.80 2jxl h VAL 9 Ca 0.03 -2.34 -0.06 0.00 -1.01 0.00 0.00 66.70 63.33 2jxl h VAL 9 Cb 1.00 2.45 -0.01 0.00 -2.01 0.00 0.00 31.29 32.72 2jxl h VAL 9 CO 0.09 0.72 -0.27 1.05 -1.01 0.00 0.00 177.57 178.15 2jxl h GLU 10 N 0.34 0.00 -0.43 4.17 4.11 -1.04 -2.59 114.58 119.13 2jxl h GLU 10 Ca -0.13 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.30 2jxl h GLU 10 Cb 1.72 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.97 2jxl h GLU 10 CO 0.20 0.27 0.00 0.00 0.07 0.00 0.00 179.01 179.55 2jxl n GLN 11 N -3.42 2.03 -1.57 1.06 10.64 -0.41 -4.92 117.38 120.78 2jxl n GLN 11 Ca 0.00 -1.38 -0.29 0.00 -1.83 0.00 0.00 57.00 53.50 2jxl n GLN 11 Cb 0.46 -1.38 0.13 0.00 -0.86 0.00 0.00 30.24 28.59 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 2.08 0.50 2.61 1.43 -0.98 -5.03 118.68 118.23 2jxl s LEU 12 Ca 0.25 0.96 -0.05 0.00 -1.03 0.00 0.00 54.13 54.26 2jxl s LEU 12 Cb 0.14 -3.31 -0.03 0.00 0.03 0.00 0.00 46.19 43.02 2jxl s LEU 12 CO 0.16 -2.46 0.80 0.28 0.23 0.00 0.00 176.35 175.35 2jxl s THR 13 N -3.30 4.69 0.31 5.49 -1.32 -1.26 -4.99 115.64 115.27 2jxl s THR 13 Ca 0.63 0.14 0.00 0.00 -1.21 0.00 0.00 61.69 61.25 2jxl s THR 13 Cb -0.14 -3.79 0.22 0.00 -1.51 0.00 0.00 72.50 67.27 2jxl s THR 13 CO 0.53 -0.77 1.93 -0.33 -2.21 0.00 0.00 174.62 173.76 2jxl h GLU 14 N 0.18 0.87 0.00 7.08 5.08 -2.00 -1.56 114.58 124.23 2jxl h GLU 14 Ca -0.47 -0.10 -0.04 0.00 -1.00 0.00 0.00 59.36 57.75 2jxl h GLU 14 Cb 1.21 -0.17 -0.01 0.00 0.50 0.00 0.00 28.75 30.29 2jxl h GLU 14 CO 0.61 0.66 -0.20 1.05 -1.00 0.00 0.00 179.01 180.13 2jxl h GLU 15 N 0.87 0.00 0.21 2.33 4.11 -1.99 -1.90 114.58 118.21 2jxl h GLU 15 Ca 0.22 0.00 -0.01 0.00 0.07 0.00 0.00 59.36 59.64 2jxl h GLU 15 Cb 0.07 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.32 2jxl h GLU 15 CO -0.03 0.20 -0.10 1.96 0.07 0.00 0.00 179.01 181.11 2jxl h GLN 16 N 0.00 -0.27 -0.94 1.06 4.20 -1.67 -2.31 115.11 115.19 2jxl h GLN 16 Ca -0.00 0.02 0.01 0.00 0.06 0.00 0.00 58.65 58.73 2jxl h GLN 16 Cb 0.43 0.06 -0.05 0.00 0.30 0.00 0.00 27.48 28.23 2jxl h GLN 16 CO 0.03 0.12 0.61 0.87 -0.67 0.00 0.00 178.83 179.79 2jxl h LYS 17 N -0.79 1.24 -0.90 1.46 6.56 -1.42 -1.32 116.57 121.41 2jxl h LYS 17 Ca -0.03 -0.08 -0.01 0.00 -1.06 0.00 0.00 60.65 59.47 2jxl h LYS 17 Cb 0.51 -0.28 -0.04 0.00 -0.57 0.00 0.00 32.23 31.85 2jxl h LYS 17 CO 0.05 0.83 0.53 -0.91 -2.06 0.00 0.00 179.45 177.89 2jxl h ASN 18 N 1.28 1.08 -0.39 0.86 2.35 -1.39 0.97 115.58 120.34 2jxl h ASN 18 Ca 0.34 -0.07 -0.10 0.00 -0.55 0.00 0.00 56.30 55.91 2jxl h ASN 18 Cb -0.13 -0.27 -0.01 0.00 0.05 0.00 0.00 38.32 37.96 2jxl h ASN 18 CO -0.07 0.84 -0.16 -0.33 -1.65 0.00 0.00 177.43 176.06 2jxl h GLU 19 N 1.24 0.80 0.35 0.81 5.08 -0.84 -2.39 114.58 119.63 2jxl h GLU 19 Ca 0.32 -0.34 -0.02 0.00 -1.00 0.00 0.00 59.36 58.33 2jxl h GLU 19 Cb -0.04 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.19 2jxl h GLU 19 CO -0.06 0.96 -0.17 0.74 -1.00 0.00 0.00 179.01 179.48 2jxl h PHE 20 N 0.61 -0.44 -0.44 4.33 0.04 -0.91 -0.44 116.94 119.69 2jxl h PHE 20 Ca 0.09 -0.01 0.13 0.00 2.80 0.00 0.00 57.97 60.98 2jxl h PHE 20 Cb 0.70 0.14 -0.02 0.00 2.20 0.00 0.00 35.95 38.98 2jxl h PHE 20 CO 0.05 -0.12 0.39 -0.22 -0.60 0.00 0.00 178.31 177.81 2jxl h LYS 21 N -0.77 0.00 0.01 1.51 3.64 -0.87 0.34 116.57 120.43 2jxl h LYS 21 Ca -0.05 0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 59.33 2jxl h LYS 21 Cb 0.51 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.33 2jxl h LYS 21 CO 0.08 0.00 -0.01 0.00 -2.27 0.00 0.00 179.45 177.25 2jxl h ALA 22 N 1.64 -0.02 0.00 5.00 0.00 -1.21 -3.27 119.26 121.40 2jxl h ALA 22 Ca 0.21 -0.28 0.00 0.00 0.00 0.00 0.00 54.91 54.83 2jxl h ALA 22 Cb 0.98 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.77 2jxl h ALA 22 CO -0.00 -0.03 0.00 0.00 0.00 0.00 0.00 179.25 179.22 2jxl h ALA 23 N -0.41 1.00 -0.07 0.00 0.00 -0.45 -1.11 119.26 118.23 2jxl h ALA 23 Ca -0.00 0.00 -0.17 0.00 0.00 0.00 0.00 54.91 54.74 2jxl h ALA 23 Cb 0.58 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.36 2jxl h ALA 23 CO 0.00 0.00 -0.70 0.35 0.00 0.00 0.00 179.25 178.90 2jxl h PHE 24 N 0.00 0.43 -0.57 0.00 3.04 -1.02 -3.05 116.94 115.76 2jxl h PHE 24 Ca 0.00 -0.19 -0.10 0.00 3.98 0.00 0.00 57.97 61.66 2jxl h PHE 24 Cb 0.03 -0.07 -0.02 0.00 2.56 0.00 0.00 35.95 38.45 2jxl h PHE 24 CO 0.00 0.92 -0.04 0.22 -2.02 0.00 0.00 178.31 177.39 2jxl h ASP 25 N 0.22 1.03 0.36 0.41 1.82 -1.25 -2.09 116.42 116.92 2jxl h ASP 25 Ca -0.02 -0.32 -0.05 0.00 -0.39 0.00 0.00 57.03 56.25 2jxl h ASP 25 Cb 1.25 -0.28 -0.01 0.00 0.68 0.00 0.00 39.33 40.98 2jxl h ASP 25 CO 0.11 1.10 -0.22 0.40 -1.61 0.00 0.00 179.24 179.03 2jxl h ILE 26 N 0.93 0.90 0.10 2.25 5.03 -1.54 -1.59 117.51 123.59 2jxl h ILE 26 Ca 0.16 -0.81 -0.29 0.00 -0.12 0.00 0.00 64.86 63.80 2jxl h ILE 26 Cb 0.60 1.47 0.03 0.00 -3.03 0.00 0.00 36.82 35.89 2jxl h ILE 26 CO 0.04 0.21 -1.21 -0.26 -0.68 0.00 0.00 178.15 176.25 2jxl h PHE 27 N 0.00 1.00 -0.10 1.37 -1.00 -1.37 -3.17 116.94 113.67 2jxl h PHE 27 Ca -0.00 -0.61 0.00 0.00 2.81 0.00 0.00 57.97 60.17 2jxl h PHE 27 Cb 0.45 -0.09 0.00 0.00 3.61 0.00 0.00 35.95 39.93 2jxl h PHE 27 CO 0.00 1.45 0.00 1.33 -1.61 0.00 0.00 178.31 179.48 2jxl n VAL 28 N -3.79 0.13 0.15 -0.55 0.24 -0.82 -4.00 118.33 109.69 2jxl n VAL 28 Ca -0.13 -0.18 0.19 0.00 -2.04 0.00 0.00 64.34 62.17 2jxl n VAL 28 Cb 0.97 0.06 0.79 0.00 -1.47 0.00 0.00 33.84 34.18 2jxl n VAL 28 CO 0.00 0.00 0.00 -0.07 -2.14 0.00 0.00 176.83 174.62 2jxl h LEU 29 N 1.10 0.00 0.00 1.34 3.38 -1.27 0.58 115.31 120.44 2jxl h LEU 29 Ca 0.00 0.00 -0.20 0.00 0.09 0.00 0.00 57.88 57.77 2jxl h LEU 29 Cb 0.24 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 40.96 2jxl h LEU 29 CO 0.00 0.00 -1.36 1.23 0.09 0.00 0.00 178.44 178.40 2jxl h GLY 30 N 0.00 0.00 -0.98 0.83 0.00 -1.83 -3.47 103.07 97.62 2jxl h GLY 30 Ca 0.14 0.00 -0.48 0.00 0.00 0.00 0.00 47.33 46.99 2jxl h GLY 30 CO -0.00 0.00 0.31 0.00 0.00 0.00 0.00 176.54 176.85 2jxl s ALA 31 N -2.81 1.97 -0.14 3.60 0.00 0.19 -5.01 121.76 119.57 2jxl s ALA 31 Ca -0.02 -0.26 0.09 0.00 0.00 0.00 0.00 51.96 51.76 2jxl s ALA 31 Cb 0.08 -3.10 -0.15 0.00 0.00 0.00 0.00 23.12 19.96 2jxl s ALA 31 CO 0.81 -2.00 -0.01 0.39 0.00 0.00 0.00 175.76 174.94 2jxl n GLU 32 N -3.61 1.42 -0.00 0.00 1.02 -1.26 -4.58 120.64 113.62 2jxl n GLU 32 Ca 0.07 0.02 -0.07 0.00 -0.02 0.00 0.00 57.16 57.17 2jxl n GLU 32 Cb 0.57 -1.34 -0.13 0.00 -0.02 0.00 0.00 31.44 30.53 2jxl n GLU 32 CO 0.00 0.00 0.00 -0.44 1.18 0.00 0.00 177.13 177.87 2jxl h ASP 33 N 0.00 0.00 0.00 1.62 3.32 -1.95 -3.49 116.42 115.93 2jxl h ASP 33 Ca -0.36 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.69 2jxl h ASP 33 Cb 1.74 0.00 0.00 0.00 0.22 0.00 0.00 39.33 41.29 2jxl h ASP 33 CO -0.00 0.91 0.00 0.61 -1.72 0.00 0.00 179.24 179.04 2jxl n GLY 34 N 1.50 0.76 3.39 2.75 0.00 -1.26 -5.16 105.19 107.17 2jxl n GLY 34 Ca -0.14 -0.20 -0.14 0.00 0.00 0.00 0.00 46.02 45.54 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 -3.56 1.15 0.24 0.00 1.01 -1.21 -4.43 121.20 114.41 2jxl s ILE 36 Ca 0.34 -0.55 -0.03 0.00 0.00 0.00 0.00 60.65 60.41 2jxl s ILE 36 Cb 0.02 -1.25 -0.05 0.00 0.01 0.00 0.00 42.46 41.19 2jxl s ILE 36 CO 0.18 0.23 0.47 -0.94 0.00 0.00 0.00 174.94 174.88 2jxl s SER 37 N 1.63 6.42 0.61 3.58 1.04 -1.26 -1.46 113.70 124.25 2jxl s SER 37 Ca 0.02 0.56 0.30 0.00 0.48 0.00 0.00 55.95 57.31 2jxl s SER 37 Cb -0.14 -2.08 1.67 0.00 0.10 0.00 0.00 66.02 65.57 2jxl s SER 37 CO -0.08 -0.11 2.05 0.00 0.98 0.00 0.00 173.24 176.08 2jxl h THR 38 N 1.48 0.35 0.60 2.02 1.03 -1.96 0.26 112.91 116.69 2jxl h THR 38 Ca -0.48 0.00 -0.03 0.00 -0.01 0.00 0.00 66.41 65.89 2jxl h THR 38 Cb 1.19 0.78 0.01 0.00 -1.07 0.00 0.00 68.15 69.05 2jxl h THR 38 CO 0.67 0.00 -0.29 0.11 -0.01 0.00 0.00 175.52 176.00 2jxl h LYS 39 N 0.00 -0.78 -0.04 0.00 1.79 -1.93 -2.70 116.57 112.92 2jxl h LYS 39 Ca 0.09 0.05 -0.22 0.00 -2.18 0.00 0.00 60.65 58.40 2jxl h LYS 39 Cb 0.62 0.18 0.00 0.00 -1.58 0.00 0.00 32.23 31.45 2jxl h LYS 39 CO -0.00 -0.47 -0.88 0.93 -1.08 0.00 0.00 179.45 177.95 2jxl h GLU 40 N -1.04 0.49 -0.84 3.15 4.39 -1.81 -3.18 114.58 115.74 2jxl h GLU 40 Ca -0.08 -0.48 0.20 0.00 0.34 0.00 0.00 59.36 59.34 2jxl h GLU 40 Cb 0.67 0.12 -0.05 0.00 -0.10 0.00 0.00 28.75 29.39 2jxl h GLU 40 CO 0.14 1.12 0.57 1.25 -1.16 0.00 0.00 179.01 180.92 2jxl h LEU 41 N 0.30 0.31 -0.91 1.33 5.85 -0.57 0.25 115.31 121.87 2jxl h LEU 41 Ca -0.07 0.03 -0.10 0.00 0.84 0.00 0.00 57.88 58.58 2jxl h LEU 41 Cb 1.50 -0.03 -0.01 0.00 0.37 0.00 0.00 40.66 42.49 2jxl h LEU 41 CO 0.16 0.13 -0.46 1.23 -0.34 0.00 0.00 178.44 179.16 2jxl h GLY 42 N 0.31 0.00 0.48 3.75 0.00 -1.45 -3.16 103.07 103.00 2jxl h GLY 42 Ca 0.42 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.74 2jxl h GLY 42 CO -0.12 0.00 -0.11 0.50 0.00 0.00 0.00 176.54 176.81 2jxl h LYS 43 N 0.00 -0.29 -0.91 4.80 1.79 -0.60 -3.15 116.57 118.21 2jxl h LYS 43 Ca -0.00 0.02 0.26 0.00 -2.18 0.00 0.00 60.65 58.74 2jxl h LYS 43 Cb 0.94 0.07 -0.04 0.00 -1.58 0.00 0.00 32.23 31.62 2jxl h LYS 43 CO 0.06 0.08 0.65 0.28 -1.08 0.00 0.00 179.45 179.44 2jxl h VAL 44 N -0.83 0.56 -0.74 0.50 2.07 -1.53 0.19 116.25 116.47 2jxl h VAL 44 Ca -0.03 -0.02 0.21 0.00 0.82 0.00 0.00 66.70 67.68 2jxl h VAL 44 Cb 0.51 0.50 -0.03 0.00 -1.52 0.00 0.00 31.29 30.75 2jxl h VAL 44 CO 0.05 0.01 0.53 0.24 0.02 0.00 0.00 177.57 178.43 2jxl h MET 45 N 0.06 0.01 -0.26 1.57 2.86 -1.50 0.24 114.93 117.90 2jxl h MET 45 Ca 0.44 -0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 58.07 2jxl h MET 45 Cb 1.67 -0.00 -0.01 0.00 0.06 0.00 0.00 31.60 33.31 2jxl h MET 45 CO -0.03 0.01 0.09 0.07 1.06 0.00 0.00 176.91 178.11 2jxl h ARG 46 N 0.01 0.36 -0.58 1.72 0.11 -0.38 -2.05 114.38 113.58 2jxl h ARG 46 Ca 0.35 -0.04 -0.10 0.00 0.10 0.00 0.00 59.98 60.29 2jxl h ARG 46 Cb 1.41 -0.07 -0.02 0.00 1.11 0.00 0.00 29.97 32.39 2jxl h ARG 46 CO -0.01 0.31 -0.03 0.52 0.10 0.00 0.00 179.97 180.86 2jxl h MET 47 N 0.36 1.03 0.00 0.08 2.86 -0.67 -2.63 114.93 115.96 2jxl h MET 47 Ca 0.09 -0.34 -0.05 0.00 -2.06 0.00 0.00 59.70 57.34 2jxl h MET 47 Cb 0.09 -0.09 -0.01 0.00 0.06 0.00 0.00 31.60 31.66 2jxl h MET 47 CO -0.01 1.03 -0.26 -0.07 1.06 0.00 0.00 176.91 178.66 2jxl h LEU 48 N 0.94 0.00 0.00 1.22 3.38 -1.41 -3.46 115.31 115.98 2jxl h LEU 48 Ca 0.16 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.13 2jxl h LEU 48 Cb 0.59 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.34 2jxl h LEU 48 CO 0.04 0.26 0.00 0.61 0.09 0.00 0.00 178.44 179.43 2jxl n GLY 49 N -0.02 0.88 3.63 0.83 0.00 -0.93 -5.11 105.19 104.48 2jxl n GLY 49 Ca -0.00 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.71 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 -0.33 2.40 -0.40 1.61 -0.21 -0.83 -4.98 119.66 116.92 2jxl s GLN 50 Ca 0.00 -0.88 0.09 0.00 0.02 0.00 0.00 55.36 54.59 2jxl s GLN 50 Cb 0.00 -2.45 0.27 0.00 1.00 0.00 0.00 33.01 31.82 2jxl s GLN 50 CO 0.00 0.54 0.57 -1.71 -2.12 0.00 0.00 175.29 172.57 2jxl n ASN 51 N 0.82 0.47 -4.73 5.90 2.85 -1.26 -2.66 115.26 116.65 2jxl n ASN 51 Ca -0.13 -2.78 -0.30 0.00 -0.11 0.00 0.00 54.58 51.26 2jxl n ASN 51 Cb 0.52 -0.64 0.13 0.00 1.24 0.00 0.00 39.78 41.03 2jxl n ASN 51 CO 0.00 0.00 0.00 -2.16 -2.11 0.00 0.00 177.26 172.99 2jxl s PRO 52 N -1.46 1.47 0.86 1.20 0.04 -1.26 -5.01 135.00 130.83 2jxl s PRO 52 Ca 0.36 0.89 -0.10 0.00 0.04 0.00 0.00 61.00 62.19 2jxl s PRO 52 Cb 0.20 -1.83 0.11 0.00 0.04 0.00 0.00 34.50 33.02 2jxl s PRO 52 CO -0.10 -2.12 1.13 0.95 0.04 0.00 0.00 177.00 176.90 2jxl s THR 53 N -2.93 2.50 0.01 1.26 -4.23 -1.26 -4.94 115.64 106.05 2jxl s THR 53 Ca 0.63 0.17 -0.23 0.00 -1.18 0.00 0.00 61.69 61.07 2jxl s THR 53 Cb -0.18 -2.37 -0.17 0.00 1.34 0.00 0.00 72.50 71.12 2jxl s THR 53 CO 0.57 -0.21 1.31 1.55 -0.54 0.00 0.00 174.62 177.30 2jxl h PRO 54 N -1.54 0.18 0.00 3.99 0.13 -1.95 -3.01 132.00 129.81 2jxl h PRO 54 Ca -0.43 -0.09 -0.04 0.00 -0.87 0.00 0.00 66.00 64.56 2jxl h PRO 54 Cb 1.26 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.38 2jxl h PRO 54 CO 0.45 0.62 -0.18 0.93 -0.23 0.00 0.00 178.00 179.58 2jxl h GLU 55 N -0.25 0.00 -0.55 0.86 3.07 -1.97 -2.44 114.58 113.30 2jxl h GLU 55 Ca 0.01 0.00 -0.10 0.00 -0.50 0.00 0.00 59.36 58.78 2jxl h GLU 55 Cb 0.58 0.00 -0.02 0.00 -0.84 0.00 0.00 28.75 28.47 2jxl h GLU 55 CO 0.02 0.18 -0.04 0.93 -1.40 0.00 0.00 179.01 178.70 2jxl h GLU 56 N 0.00 0.97 0.49 2.33 5.08 -1.93 -2.62 114.58 118.91 2jxl h GLU 56 Ca -0.00 -0.31 -0.02 0.00 -1.00 0.00 0.00 59.36 58.02 2jxl h GLU 56 Cb 0.34 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.50 2jxl h GLU 56 CO 0.02 0.98 -0.24 -0.07 -1.00 0.00 0.00 179.01 178.71 2jxl h LEU 57 N 0.89 -0.56 -2.30 1.33 4.07 -1.30 -2.24 115.31 115.19 2jxl h LEU 57 Ca 0.15 -0.00 0.04 0.00 0.08 0.00 0.00 57.88 58.15 2jxl h LEU 57 Cb 0.57 0.14 -0.01 0.00 1.08 0.00 0.00 40.66 42.45 2jxl h LEU 57 CO 0.03 -0.37 0.17 -0.61 -1.08 0.00 0.00 178.44 176.58 2jxl h GLN 58 N -0.70 0.00 0.41 1.13 4.15 -1.53 -2.18 115.11 116.39 2jxl h GLN 58 Ca -0.07 0.00 -0.02 0.00 0.77 0.00 0.00 58.65 59.33 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 0.11 0.00 -0.20 1.49 -1.93 0.00 0.00 178.83 178.30 2jxl h GLU 59 N 0.00 -0.54 -0.07 1.69 4.57 -1.00 -0.98 114.58 118.25 2jxl h GLU 59 Ca 0.06 0.04 -0.10 0.00 -1.18 0.00 0.00 59.36 58.18 2jxl h GLU 59 Cb 0.40 0.12 -0.01 0.00 -0.16 0.00 0.00 28.75 29.10 2jxl h GLU 59 CO -0.00 -0.35 -0.42 0.52 -1.18 0.00 0.00 179.01 177.58 2jxl h MET 60 N -0.56 0.15 0.00 1.92 2.86 -1.35 -2.59 114.93 115.36 2jxl h MET 60 Ca -0.06 -0.07 -0.02 0.00 -2.06 0.00 0.00 59.70 57.49 2jxl h MET 60 Cb 0.43 -0.00 -0.00 0.00 0.06 0.00 0.00 31.60 32.08 2jxl h MET 60 CO 0.09 0.54 -0.11 0.82 1.06 0.00 0.00 176.91 179.31 2jxl h ILE 61 N 0.12 0.35 0.02 -1.22 2.04 -1.16 -2.60 117.51 115.07 2jxl h ILE 61 Ca 0.01 -0.69 -0.00 0.00 1.00 0.00 0.00 64.86 65.18 2jxl h ILE 61 Cb 0.79 1.51 0.00 0.00 -0.74 0.00 0.00 36.82 38.38 2jxl h ILE 61 CO 0.06 0.11 -0.01 -0.78 0.00 0.00 0.00 178.15 177.53 2jxl h ASP 62 N 0.00 -0.02 0.96 1.72 3.58 -0.76 0.29 116.42 122.19 2jxl h ASP 62 Ca -0.00 -0.30 -0.03 0.00 0.42 0.00 0.00 57.03 57.11 2jxl h ASP 62 Cb 0.50 0.01 -0.00 0.00 1.72 0.00 0.00 39.33 41.55 2jxl h ASP 62 CO 0.01 0.29 -0.16 -0.33 -2.88 0.00 0.00 179.24 176.18 2jxl h GLU 63 N -0.34 0.00 0.00 0.28 5.08 -1.61 -3.23 114.58 114.76 2jxl h GLU 63 Ca -0.00 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.33 2jxl h GLU 63 Cb 0.33 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.57 2jxl h GLU 63 CO 0.00 0.16 -0.16 0.28 -1.00 0.00 0.00 179.01 178.30 2jxl h VAL 64 N 0.00 1.59 -1.96 3.13 2.07 -1.30 -3.44 116.25 116.35 2jxl h VAL 64 Ca -0.00 -2.26 -0.52 0.00 0.82 0.00 0.00 66.70 64.75 2jxl h VAL 64 Cb 0.69 3.07 -0.01 0.00 -1.52 0.00 0.00 31.29 33.52 2jxl h VAL 64 CO 0.02 0.54 1.48 -0.62 0.02 0.00 0.00 177.57 179.01 2jxl s ASP 65 N -6.26 5.08 0.27 0.57 -1.08 0.10 -4.82 116.67 110.53 2jxl s ASP 65 Ca -0.19 1.12 0.04 0.00 -0.52 0.00 0.00 52.55 53.00 2jxl s ASP 65 Cb -0.02 -2.51 0.36 0.00 -1.46 0.00 0.00 42.92 39.29 2jxl s ASP 65 CO 0.64 -2.38 1.65 -0.33 0.52 0.00 0.00 175.17 175.28 2jxl h GLU 66 N 16.46 0.34 -0.00 4.34 5.08 -1.84 -2.93 114.58 136.03 2jxl h GLU 66 Ca -0.30 -0.17 0.00 0.00 -1.00 0.00 0.00 59.36 57.89 2jxl h GLU 66 Cb 1.22 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.47 2jxl h GLU 66 CO 1.11 0.71 -0.69 -0.40 -1.00 0.00 0.00 179.01 178.74 2jxl n ASP 67 N -4.01 1.17 -3.70 1.42 5.68 -1.26 -4.98 116.55 110.87 2jxl n ASP 67 Ca -0.02 -0.97 -0.25 0.00 -0.50 0.00 0.00 54.79 53.05 2jxl n ASP 67 Cb 0.50 0.63 0.06 0.00 -1.14 0.00 0.00 41.12 41.17 2jxl n ASP 67 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 2jxl n GLY 68 N 1.46 -0.51 0.21 6.12 0.00 -1.11 -4.86 105.19 106.51 2jxl n GLY 68 Ca 0.07 0.22 0.15 0.00 0.00 0.00 0.00 46.02 46.45 2jxl n GLY 68 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 2jxl h SER 69 N -2.41 0.00 0.00 1.61 4.64 -1.93 -3.46 113.55 112.00 2jxl h SER 69 Ca -0.58 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.74 2jxl h SER 69 Cb 1.37 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.46 2jxl h SER 69 CO 0.59 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 177.16 2jxl n GLY 70 N 0.26 0.59 3.28 -0.77 0.00 -1.26 -5.07 105.19 102.22 2jxl n GLY 70 Ca 0.02 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.94 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 0.08 -0.23 2.61 -4.23 -1.26 -4.24 115.64 106.36 2jxl s THR 71 Ca 0.00 -1.53 -0.09 0.00 -1.18 0.00 0.00 61.69 58.89 2jxl s THR 71 Cb 0.00 -1.88 -0.04 0.00 1.34 0.00 0.00 72.50 71.91 2jxl s THR 71 CO 0.00 -0.36 0.12 -0.69 -0.54 0.00 0.00 174.62 173.15 2jxl s VAL 72 N -3.99 4.98 0.43 2.29 1.01 -0.54 -4.82 120.40 119.77 2jxl s VAL 72 Ca 0.19 0.05 0.05 0.00 0.00 0.00 0.00 61.98 62.27 2jxl s VAL 72 Cb 0.05 -3.31 0.01 0.00 0.00 0.00 0.00 36.38 33.12 2jxl s VAL 72 CO 0.00 0.36 0.60 1.51 0.00 0.00 0.00 175.10 177.57 2jxl s ASP 73 N 1.08 5.69 0.46 3.32 1.47 -1.26 -3.30 116.67 124.13 2jxl s ASP 73 Ca 0.06 -0.17 0.22 0.00 1.18 0.00 0.00 52.55 53.85 2jxl s ASP 73 Cb -0.14 -0.99 1.22 0.00 -0.34 0.00 0.00 42.92 42.67 2jxl s ASP 73 CO 0.04 -0.74 1.85 0.15 0.68 0.00 0.00 175.17 177.15 2jxl h PHE 74 N 0.56 0.38 0.68 2.11 3.57 -1.98 0.54 116.94 122.79 2jxl h PHE 74 Ca -0.43 0.01 -0.03 0.00 3.53 0.00 0.00 57.97 61.05 2jxl h PHE 74 Cb 1.27 -0.11 0.01 0.00 2.79 0.00 0.00 35.95 39.91 2jxl h PHE 74 CO 0.41 0.08 -0.33 -0.44 -2.23 0.00 0.00 178.31 175.80 2jxl h ASP 75 N 0.27 -0.78 0.55 0.41 3.32 -2.01 -2.16 116.42 116.03 2jxl h ASP 75 Ca 0.47 0.03 -0.01 0.00 0.02 0.00 0.00 57.03 57.54 2jxl h ASP 75 Cb 1.41 0.20 -0.00 0.00 0.22 0.00 0.00 39.33 41.16 2jxl h ASP 75 CO -0.14 -0.41 -0.05 -0.33 -1.72 0.00 0.00 179.24 176.59 2jxl h GLU 76 N -1.20 0.00 0.01 3.56 5.08 -1.74 -2.92 114.58 117.36 2jxl h GLU 76 Ca -0.09 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.27 2jxl h GLU 76 Cb 0.70 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.95 2jxl h GLU 76 CO 0.15 0.05 -0.00 2.35 -1.00 0.00 0.00 179.01 180.56 2jxl h TRP 77 N 0.00 -0.01 -0.03 4.33 7.01 0.13 -1.93 115.95 125.45 2jxl h TRP 77 Ca -0.00 -0.00 0.03 0.00 2.11 0.00 0.00 58.89 61.03 2jxl h TRP 77 Cb 0.34 0.00 -0.04 0.00 -2.10 0.00 0.00 29.16 27.36 2jxl h TRP 77 CO 0.00 0.42 -0.19 -0.07 -2.79 0.00 0.00 178.44 175.81 2jxl h LEU 78 N -0.45 -0.57 -2.08 0.65 3.38 -1.20 -1.02 115.31 114.03 2jxl h LEU 78 Ca -0.00 0.09 -0.01 0.00 0.09 0.00 0.00 57.88 58.05 2jxl h LEU 78 Cb 0.44 0.24 -0.00 0.00 0.09 0.00 0.00 40.66 41.43 2jxl h LEU 78 CO 0.00 -0.25 -0.03 -0.37 0.09 0.00 0.00 178.44 177.88 2jxl h VAL 79 N -0.29 0.86 0.17 1.22 -1.51 -1.60 -2.43 116.25 112.67 2jxl h VAL 79 Ca 0.07 -0.10 0.02 0.00 -1.23 0.00 0.00 66.70 65.45 2jxl h VAL 79 Cb 0.38 1.06 -0.04 0.00 -2.13 0.00 0.00 31.29 30.56 2jxl h VAL 79 CO -0.20 0.03 -0.35 -0.03 -1.23 0.00 0.00 177.57 175.78 2jxl h MET 80 N 0.00 -0.59 -0.50 5.19 -1.53 -0.34 0.20 114.93 117.35 2jxl h MET 80 Ca -0.00 0.04 -0.13 0.00 -3.44 0.00 0.00 59.70 56.17 2jxl h MET 80 Cb 0.06 0.13 -0.01 0.00 -0.55 0.00 0.00 31.60 31.23 2jxl h MET 80 CO 0.00 -0.39 -0.18 0.00 0.14 0.00 0.00 176.91 176.48 2jxl h MET 81 N -0.61 1.00 -0.76 0.39 -0.00 -1.40 -2.93 114.93 110.61 2jxl h MET 81 Ca 0.02 -0.41 0.05 0.00 -0.00 0.00 0.00 59.70 59.36 2jxl h MET 81 Cb 0.62 -0.04 -0.04 0.00 -0.00 0.00 0.00 31.60 32.13 2jxl h MET 81 CO -0.18 1.09 0.50 0.00 -0.00 0.00 0.00 176.91 178.32 2jxl h ALA 82 N 0.91 1.59 0.00 -3.00 0.00 -1.09 -0.29 119.26 117.38 2jxl h ALA 82 Ca 0.12 -0.03 -0.04 0.00 0.00 0.00 0.00 54.91 54.96 2jxl h ALA 82 Cb 0.75 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 2jxl h ALA 82 CO 0.06 0.31 -0.18 0.00 0.00 0.00 0.00 179.25 179.45 2jxl h ARG 83 N 0.88 0.00 0.00 0.00 3.08 -0.44 -2.48 114.38 115.43 2jxl h ARG 83 Ca 0.31 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.36 2jxl h ARG 83 Cb 0.13 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.17 2jxl h ARG 83 CO -0.10 0.18 -0.00 0.00 -1.07 0.00 0.00 179.97 178.98 2jxl h MET 85 N 0.00 0.00 -6.87 0.00 -0.00 -1.45 -3.48 114.93 103.13 2jxl h MET 85 Ca -0.00 0.00 -0.57 0.00 -0.00 0.00 0.00 59.70 59.13 2jxl h MET 85 Cb 0.42 0.00 -0.17 0.00 -0.00 0.00 0.00 31.60 31.85 2jxl h MET 85 CO 0.00 0.56 -0.93 1.17 -0.00 0.00 0.00 176.91 177.71 2jxl n LYS 86 N -3.27 -1.88 -3.92 -0.10 3.00 -0.88 -0.30 118.16 110.81 2jxl n LYS 86 Ca 0.02 0.22 -0.25 0.00 -0.00 0.00 0.00 58.31 58.29 2jxl n LYS 86 Cb 0.74 -4.09 -0.01 0.00 0.00 0.00 0.00 35.03 31.67 2jxl n LYS 86 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.40 173.93 2jxl n ASP 87 N -2.88 -0.63 -0.05 3.14 2.03 -1.26 -4.92 116.55 111.98 2jxl n ASP 87 Ca -0.27 -1.00 -0.04 0.00 0.52 0.00 0.00 54.79 54.00 2jxl n ASP 87 Cb 0.66 -3.13 -0.01 0.00 -0.72 0.00 0.00 41.12 37.92 2jxl n ASP 87 CO 0.00 0.00 0.00 -0.67 -1.92 0.00 0.00 177.20 174.61 2jxl n ASP 88 N -2.97 1.30 -0.30 1.67 2.03 0.59 -5.24 116.55 113.64 2jxl n ASP 88 Ca -0.30 0.42 0.15 0.00 0.52 0.00 0.00 54.79 55.57 2jxl n ASP 88 Cb 0.68 -0.73 0.69 0.00 -0.72 0.00 0.00 41.12 41.04 2jxl n ASP 88 CO 0.00 0.00 0.00 -1.54 -1.92 0.00 0.00 177.20 173.74