#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 5.86 0.45 6.12 1.01 -1.26 -5.01 116.67 123.84 2jxl s ASP 2 Ca 0.00 -0.02 0.23 0.00 0.71 0.00 0.00 52.55 53.47 2jxl s ASP 2 Cb 0.00 -1.63 1.06 0.00 1.01 0.00 0.00 42.92 43.36 2jxl s ASP 2 CO 0.00 0.05 1.91 -2.24 0.21 0.00 0.00 175.17 175.10 2jxl h ASP 3 N 2.17 0.00 0.21 0.27 2.03 -2.04 -1.98 116.42 117.08 2jxl h ASP 3 Ca -0.48 0.00 -0.10 0.00 -0.73 0.00 0.00 57.03 55.72 2jxl h ASP 3 Cb 1.20 0.00 -0.01 0.00 -0.83 0.00 0.00 39.33 39.69 2jxl h ASP 3 CO 0.65 0.23 -0.38 -0.29 -1.03 0.00 0.00 179.24 178.42 2jxl h ILE 4 N 0.00 1.30 0.15 4.15 2.10 -1.99 -0.65 117.51 122.56 2jxl h ILE 4 Ca -0.00 -1.44 -0.29 0.00 1.08 0.00 0.00 64.86 64.21 2jxl h ILE 4 Cb 0.59 1.63 0.01 0.00 -1.09 0.00 0.00 36.82 37.96 2jxl h ILE 4 CO 0.03 0.43 -1.41 1.88 -1.08 0.00 0.00 178.15 178.00 2jxl h TYR 5 N 0.20 0.58 0.00 2.19 0.05 -1.87 -3.24 116.97 114.88 2jxl h TYR 5 Ca 0.02 -0.42 -0.05 0.00 0.05 0.00 0.00 58.73 58.33 2jxl h TYR 5 Cb 0.77 -0.02 -0.01 0.00 1.01 0.00 0.00 36.73 38.48 2jxl h TYR 5 CO 0.01 1.55 -0.25 1.57 -1.05 0.00 0.00 178.16 179.99 2jxl h LYS 6 N -0.17 0.00 0.53 4.88 5.09 -1.36 -2.68 116.57 122.85 2jxl h LYS 6 Ca -0.28 0.00 -0.03 0.00 0.09 0.00 0.00 60.65 60.43 2jxl h LYS 6 Cb 1.86 0.00 0.01 0.00 0.10 0.00 0.00 32.23 34.20 2jxl h LYS 6 CO 0.12 0.25 -0.25 0.00 -2.09 0.00 0.00 179.45 177.48 2jxl h ALA 7 N 1.75 -0.71 -0.42 0.07 0.00 -1.22 -0.51 119.26 118.22 2jxl h ALA 7 Ca -0.00 -0.18 0.08 0.00 0.00 0.00 0.00 54.91 54.81 2jxl h ALA 7 Cb 0.52 0.27 -0.08 0.00 0.00 0.00 0.00 17.79 18.51 2jxl h ALA 7 CO 0.03 -0.69 -0.07 0.00 0.00 0.00 0.00 179.25 178.52 2jxl h ALA 8 N -1.00 0.31 -0.41 0.00 0.00 -1.57 -0.47 119.26 116.13 2jxl h ALA 8 Ca -0.07 0.15 -0.04 0.00 0.00 0.00 0.00 54.91 54.95 2jxl h ALA 8 Cb 0.59 0.29 -0.02 0.00 0.00 0.00 0.00 17.79 18.65 2jxl h ALA 8 CO 0.12 -0.43 0.08 -0.24 0.00 0.00 0.00 179.25 178.78 2jxl h VAL 9 N 0.03 1.19 0.00 0.00 3.04 -1.55 -1.58 116.25 117.39 2jxl h VAL 9 Ca 0.20 -0.70 -0.01 0.00 -1.01 0.00 0.00 66.70 65.19 2jxl h VAL 9 Cb 0.31 0.80 -0.00 0.00 -2.01 0.00 0.00 31.29 30.38 2jxl h VAL 9 CO -0.41 0.25 -0.03 -0.33 -1.01 0.00 0.00 177.57 176.04 2jxl h GLU 10 N 0.59 0.00 -0.01 4.17 4.39 0.52 -1.31 114.58 122.93 2jxl h GLU 10 Ca 0.13 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.83 2jxl h GLU 10 Cb 0.25 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.90 2jxl h GLU 10 CO -0.00 0.03 -0.08 1.04 -1.16 0.00 0.00 179.01 178.85 2jxl n GLN 11 N -3.19 1.38 -1.03 2.33 6.02 -0.60 -4.92 117.38 117.37 2jxl n GLN 11 Ca -0.01 -0.78 -0.29 0.00 -0.01 0.00 0.00 57.00 55.91 2jxl n GLN 11 Cb 0.24 -1.48 0.22 0.00 1.02 0.00 0.00 30.24 30.23 2jxl n GLN 11 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 177.06 175.54 2jxl s LEU 12 N -2.16 0.99 0.33 1.08 1.43 -0.50 -5.06 118.68 114.79 2jxl s LEU 12 Ca 0.34 0.98 0.07 0.00 -1.03 0.00 0.00 54.13 54.49 2jxl s LEU 12 Cb 0.20 -2.92 -0.01 0.00 0.03 0.00 0.00 46.19 43.50 2jxl s LEU 12 CO 0.39 -3.77 0.44 0.28 0.23 0.00 0.00 176.35 173.93 2jxl s THR 13 N -2.89 4.11 0.45 5.49 -1.32 -1.26 -4.98 115.64 115.24 2jxl s THR 13 Ca 0.68 -1.04 0.20 0.00 -1.21 0.00 0.00 61.69 60.32 2jxl s THR 13 Cb -0.16 -3.42 0.39 0.00 -1.51 0.00 0.00 72.50 67.81 2jxl s THR 13 CO 0.58 -0.17 1.89 -0.33 -2.21 0.00 0.00 174.62 174.37 2jxl h GLU 14 N 0.96 0.29 -0.34 7.08 5.08 -1.99 -0.39 114.58 125.27 2jxl h GLU 14 Ca -0.46 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 57.87 2jxl h GLU 14 Cb 1.25 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 30.42 2jxl h GLU 14 CO 0.54 0.19 0.19 0.93 -1.00 0.00 0.00 179.01 179.86 2jxl h GLU 15 N 0.30 0.47 -0.27 2.33 5.08 -1.99 -0.29 114.58 120.22 2jxl h GLU 15 Ca 0.42 -0.05 -0.01 0.00 -1.00 0.00 0.00 59.36 58.72 2jxl h GLU 15 Cb 1.18 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 30.33 2jxl h GLU 15 CO -0.12 0.39 0.15 1.96 -1.00 0.00 0.00 179.01 180.39 2jxl h GLN 16 N 0.43 0.38 -0.34 2.33 1.08 -1.47 -1.77 115.11 115.76 2jxl h GLN 16 Ca 0.12 -0.04 -0.03 0.00 -1.45 0.00 0.00 58.65 57.25 2jxl h GLN 16 Cb 0.06 -0.07 -0.02 0.00 -0.05 0.00 0.00 27.48 27.39 2jxl h GLN 16 CO -0.02 0.33 0.08 0.87 -0.95 0.00 0.00 178.83 179.15 2jxl h LYS 17 N 0.32 0.49 -0.41 1.46 6.56 -1.28 -1.13 116.57 122.57 2jxl h LYS 17 Ca 0.09 -0.07 -0.07 0.00 -1.06 0.00 0.00 60.65 59.54 2jxl h LYS 17 Cb 0.07 -0.09 -0.01 0.00 -0.57 0.00 0.00 32.23 31.63 2jxl h LYS 17 CO -0.02 0.45 -0.04 -0.91 -2.06 0.00 0.00 179.45 176.88 2jxl h ASN 18 N 0.48 0.74 -0.36 0.86 2.35 -0.60 -0.93 115.58 118.12 2jxl h ASN 18 Ca 0.11 -0.33 -0.10 0.00 -0.55 0.00 0.00 56.30 55.44 2jxl h ASN 18 Cb 0.19 -0.20 -0.01 0.00 0.05 0.00 0.00 38.32 38.35 2jxl h ASN 18 CO -0.00 0.89 -0.16 -0.33 -1.65 0.00 0.00 177.43 176.17 2jxl h GLU 19 N 0.57 0.75 -0.13 0.81 4.39 -0.94 -0.84 114.58 119.19 2jxl h GLU 19 Ca 0.11 -0.32 -0.06 0.00 0.34 0.00 0.00 59.36 59.42 2jxl h GLU 19 Cb 0.53 -0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 29.15 2jxl h GLU 19 CO 0.03 0.93 -0.21 0.74 -1.16 0.00 0.00 179.01 179.34 2jxl h PHE 20 N 0.54 0.24 -0.01 4.33 -1.00 -1.17 0.24 116.94 120.12 2jxl h PHE 20 Ca 0.08 -0.04 -0.14 0.00 2.81 0.00 0.00 57.97 60.69 2jxl h PHE 20 Cb 0.70 -0.06 0.01 0.00 3.61 0.00 0.00 35.95 40.21 2jxl h PHE 20 CO 0.06 0.43 -0.53 -0.22 -1.61 0.00 0.00 178.31 176.44 2jxl h LYS 21 N 0.20 0.37 -0.00 1.51 3.64 -1.00 -2.92 116.57 118.37 2jxl h LYS 21 Ca 0.04 -0.39 -0.00 0.00 -1.27 0.00 0.00 60.65 59.03 2jxl h LYS 21 Cb 0.50 0.11 -0.00 0.00 -0.41 0.00 0.00 32.23 32.43 2jxl h LYS 21 CO 0.03 1.06 -0.00 0.00 -2.27 0.00 0.00 179.45 178.27 2jxl h ALA 22 N 0.32 0.00 -0.11 5.00 0.00 -1.02 -3.01 119.26 120.44 2jxl h ALA 22 Ca -0.06 -0.25 0.03 0.00 0.00 0.00 0.00 54.91 54.63 2jxl h ALA 22 Cb 1.24 -0.00 -0.00 0.00 0.00 0.00 0.00 17.79 19.03 2jxl h ALA 22 CO 0.10 -0.25 0.18 0.00 0.00 0.00 0.00 179.25 179.28 2jxl h ALA 23 N 0.50 1.55 -0.04 0.00 0.00 -0.65 0.60 119.26 121.22 2jxl h ALA 23 Ca 0.00 -0.00 -0.12 0.00 0.00 0.00 0.00 54.91 54.78 2jxl h ALA 23 Cb 0.50 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 2jxl h ALA 23 CO 0.00 -0.23 -0.54 0.35 0.00 0.00 0.00 179.25 178.82 2jxl h PHE 24 N 0.00 0.13 -0.56 0.00 3.57 -1.37 -3.05 116.94 115.66 2jxl h PHE 24 Ca 0.05 -0.05 -0.09 0.00 3.53 0.00 0.00 57.97 61.41 2jxl h PHE 24 Cb 0.40 -0.03 -0.02 0.00 2.79 0.00 0.00 35.95 39.10 2jxl h PHE 24 CO 0.00 0.63 -0.02 0.22 -2.23 0.00 0.00 178.31 176.91 2jxl h ASP 25 N 0.08 0.98 0.36 0.41 3.58 -0.89 -1.45 116.42 119.49 2jxl h ASP 25 Ca -0.00 -0.31 -0.05 0.00 0.42 0.00 0.00 57.03 57.09 2jxl h ASP 25 Cb 0.99 -0.26 -0.01 0.00 1.72 0.00 0.00 39.33 41.77 2jxl h ASP 25 CO 0.08 1.06 -0.23 0.40 -2.88 0.00 0.00 179.24 177.67 2jxl h ILE 26 N 0.88 0.94 0.18 2.25 5.03 -1.54 -0.76 117.51 124.49 2jxl h ILE 26 Ca 0.16 -0.85 -0.28 0.00 -0.12 0.00 0.00 64.86 63.77 2jxl h ILE 26 Cb 0.57 1.49 0.03 0.00 -3.03 0.00 0.00 36.82 35.88 2jxl h ILE 26 CO 0.03 0.22 -1.20 -0.26 -0.68 0.00 0.00 178.15 176.27 2jxl h PHE 27 N 0.00 0.86 -0.10 1.37 -1.00 -1.37 -3.23 116.94 113.47 2jxl h PHE 27 Ca -0.00 -0.60 0.00 0.00 2.81 0.00 0.00 57.97 60.18 2jxl h PHE 27 Cb 0.47 -0.05 0.00 0.00 3.61 0.00 0.00 35.95 39.98 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 -3.88 0.13 0.20 -0.55 0.24 -0.58 -3.98 118.33 109.92 2jxl n VAL 28 Ca -0.15 -0.18 0.18 0.00 -2.04 0.00 0.00 64.34 62.15 2jxl n VAL 28 Cb 0.98 0.05 0.83 0.00 -1.47 0.00 0.00 33.84 34.23 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 1.07 0.00 0.00 1.34 3.38 -1.16 0.18 115.31 120.13 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 40.95 2jxl h LEU 29 CO 0.00 0.00 -1.40 1.23 0.09 0.00 0.00 178.44 178.36 2jxl h GLY 30 N 0.00 0.00 -0.93 0.83 0.00 -1.83 -3.47 103.07 97.66 2jxl h GLY 30 Ca 0.09 0.00 -0.47 0.00 0.00 0.00 0.00 47.33 46.95 2jxl h GLY 30 CO -0.00 0.00 0.30 0.00 0.00 0.00 0.00 176.54 176.84 2jxl s ALA 31 N -2.83 1.85 -0.09 3.60 0.00 0.05 -5.01 121.76 119.33 2jxl s ALA 31 Ca -0.03 -0.32 0.13 0.00 0.00 0.00 0.00 51.96 51.74 2jxl s ALA 31 Cb 0.08 -3.09 -0.18 0.00 0.00 0.00 0.00 23.12 19.93 2jxl s ALA 31 CO 0.81 -2.13 0.13 0.39 0.00 0.00 0.00 175.76 174.96 2jxl n GLU 32 N -3.69 1.38 -0.08 0.00 1.02 -1.26 -4.59 120.64 113.41 2jxl n GLU 32 Ca 0.07 -0.05 -0.10 0.00 -0.02 0.00 0.00 57.16 57.06 2jxl n GLU 32 Cb 0.57 -1.34 -0.15 0.00 -0.02 0.00 0.00 31.44 30.50 2jxl n GLU 32 CO 0.00 0.00 0.00 -0.25 1.18 0.00 0.00 177.13 178.06 2jxl n ASP 33 N -2.33 0.34 0.00 1.62 8.00 -1.26 -5.02 116.55 117.90 2jxl n ASP 33 Ca -0.15 0.10 0.00 0.00 0.71 0.00 0.00 54.79 55.45 2jxl n ASP 33 Cb 0.75 0.65 0.00 0.00 -0.02 0.00 0.00 41.12 42.49 2jxl n ASP 33 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2jxl n GLY 34 N 1.73 0.83 3.35 0.44 0.00 -1.26 -5.16 105.19 105.11 2jxl n GLY 34 Ca -0.30 -0.13 -0.14 0.00 0.00 0.00 0.00 46.02 45.45 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 -3.65 1.12 0.32 0.00 1.01 -0.74 -4.40 121.20 114.87 2jxl s ILE 36 Ca 0.35 -0.65 -0.08 0.00 0.00 0.00 0.00 60.65 60.27 2jxl s ILE 36 Cb 0.03 -1.30 -0.06 0.00 0.01 0.00 0.00 42.46 41.14 2jxl s ILE 36 CO 0.18 0.12 0.64 -0.55 0.00 0.00 0.00 174.94 175.34 2jxl s SER 37 N 1.63 6.52 0.62 3.58 0.15 -1.26 -0.73 113.70 124.21 2jxl s SER 37 Ca 0.01 0.93 0.32 0.00 0.70 0.00 0.00 55.95 57.91 2jxl s SER 37 Cb -0.15 -2.23 1.82 0.00 -1.71 0.00 0.00 66.02 63.74 2jxl s SER 37 CO -0.08 -0.25 2.12 0.00 1.20 0.00 0.00 173.24 176.24 2jxl h THR 38 N 1.41 0.28 0.36 6.45 1.03 -1.97 0.32 112.91 120.78 2jxl h THR 38 Ca -0.47 0.00 -0.02 0.00 -0.01 0.00 0.00 66.41 65.91 2jxl h THR 38 Cb 1.18 0.83 0.00 0.00 -1.07 0.00 0.00 68.15 69.10 2jxl h THR 38 CO 0.66 0.00 -0.17 0.50 -0.01 0.00 0.00 175.52 176.49 2jxl h LYS 39 N 0.00 -0.47 0.00 0.00 3.11 -1.93 -2.81 116.57 114.47 2jxl h LYS 39 Ca 0.05 0.03 -0.14 0.00 -2.81 0.00 0.00 60.65 57.78 2jxl h LYS 39 Cb 0.43 0.11 -0.02 0.00 -1.00 0.00 0.00 32.23 31.75 2jxl h LYS 39 CO -0.00 -0.15 -0.68 0.93 -2.81 0.00 0.00 179.45 176.74 2jxl h GLU 40 N -0.89 0.00 -0.05 1.90 4.39 -1.81 -3.14 114.58 114.99 2jxl h GLU 40 Ca -0.05 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.64 2jxl h GLU 40 Cb 0.54 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.18 2jxl h GLU 40 CO 0.08 0.68 -0.04 1.25 -1.16 0.00 0.00 179.01 179.82 2jxl h LEU 41 N 0.00 0.06 -1.90 1.33 5.85 -0.44 -1.54 115.31 118.67 2jxl h LEU 41 Ca -0.01 -0.00 -0.03 0.00 0.84 0.00 0.00 57.88 58.68 2jxl h LEU 41 Cb 1.31 -0.01 -0.00 0.00 0.37 0.00 0.00 40.66 42.32 2jxl h LEU 41 CO 0.09 0.11 -0.13 1.23 -0.34 0.00 0.00 178.44 179.40 2jxl h GLY 42 N 0.26 0.00 0.49 3.75 0.00 -1.44 -2.96 103.07 103.18 2jxl h GLY 42 Ca 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.34 2jxl h GLY 42 CO 0.01 0.00 -0.03 0.50 0.00 0.00 0.00 176.54 177.02 2jxl h LYS 43 N 0.00 -0.07 -0.40 4.80 1.57 -1.44 -3.06 116.57 117.97 2jxl h LYS 43 Ca -0.00 0.00 0.12 0.00 -1.87 0.00 0.00 60.65 58.90 2jxl h LYS 43 Cb 0.31 0.02 -0.02 0.00 0.08 0.00 0.00 32.23 32.62 2jxl h LYS 43 CO 0.02 0.40 0.39 -0.24 -0.57 0.00 0.00 179.45 179.45 2jxl h VAL 44 N -0.58 0.47 -0.83 0.50 3.04 -1.56 0.27 116.25 117.56 2jxl h VAL 44 Ca -0.01 0.00 -0.01 0.00 -1.01 0.00 0.00 66.70 65.67 2jxl h VAL 44 Cb 0.51 0.70 -0.04 0.00 -2.01 0.00 0.00 31.29 30.45 2jxl h VAL 44 CO 0.01 0.00 0.47 0.24 -1.01 0.00 0.00 177.57 177.29 2jxl h MET 45 N 0.00 1.14 -0.75 4.17 2.86 -1.46 -2.33 114.93 118.55 2jxl h MET 45 Ca 0.19 -0.12 0.02 0.00 -2.06 0.00 0.00 59.70 57.73 2jxl h MET 45 Cb 0.96 -0.23 -0.04 0.00 0.06 0.00 0.00 31.60 32.35 2jxl h MET 45 CO -0.00 0.82 0.49 0.00 1.06 0.00 0.00 176.91 179.28 2jxl h ARG 46 N 1.15 0.96 -0.17 1.72 2.47 -0.22 -1.10 114.38 119.19 2jxl h ARG 46 Ca 0.29 -0.06 -0.08 0.00 -1.26 0.00 0.00 59.98 58.88 2jxl h ARG 46 Cb -0.01 -0.22 -0.01 0.00 -1.65 0.00 0.00 29.97 28.08 2jxl h ARG 46 CO -0.05 0.63 -0.24 0.52 0.56 0.00 0.00 179.97 181.40 2jxl h MET 47 N 0.99 0.30 0.00 0.04 2.86 -1.51 -2.34 114.93 115.27 2jxl h MET 47 Ca 0.29 -0.10 -0.05 0.00 -2.06 0.00 0.00 59.70 57.78 2jxl h MET 47 Cb -0.06 -0.03 -0.01 0.00 0.06 0.00 0.00 31.60 31.56 2jxl h MET 47 CO -0.08 0.52 -0.23 -0.07 1.06 0.00 0.00 176.91 178.11 2jxl h LEU 48 N 0.27 0.00 0.00 1.22 3.38 -0.83 -3.46 115.31 115.89 2jxl h LEU 48 Ca 0.04 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.01 2jxl h LEU 48 Cb 0.57 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.32 2jxl h LEU 48 CO 0.04 0.23 0.00 0.61 0.09 0.00 0.00 178.44 179.41 2jxl n GLY 49 N -0.13 1.43 3.17 0.83 0.00 -0.88 -5.11 105.19 104.51 2jxl n GLY 49 Ca -0.01 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.87 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 -0.23 0.84 -0.40 1.61 -0.21 -0.50 -5.01 119.66 115.76 2jxl s GLN 50 Ca 0.00 -1.14 0.09 0.00 0.02 0.00 0.00 55.36 54.33 2jxl s GLN 50 Cb 0.00 -0.54 0.27 0.00 1.00 0.00 0.00 33.01 33.74 2jxl s GLN 50 CO 0.00 0.09 0.58 0.09 -2.12 0.00 0.00 175.29 173.93 2jxl n ASN 51 N 0.61 0.57 -4.69 5.90 3.02 -1.26 -1.90 115.26 117.51 2jxl n ASN 51 Ca -0.16 -2.81 -0.29 0.00 -0.03 0.00 0.00 54.58 51.28 2jxl n ASN 51 Cb 0.57 -0.64 0.16 0.00 -0.61 0.00 0.00 39.78 39.27 2jxl n ASN 51 CO 0.00 0.00 0.00 -2.16 -2.62 0.00 0.00 177.26 172.48 2jxl s PRO 52 N -1.55 0.67 0.71 3.52 0.04 -1.26 -5.03 135.00 132.10 2jxl s PRO 52 Ca 0.37 0.61 -0.11 0.00 0.04 0.00 0.00 61.00 61.90 2jxl s PRO 52 Cb 0.21 -1.76 0.02 0.00 0.04 0.00 0.00 34.50 33.01 2jxl s PRO 52 CO -0.10 -2.59 1.07 0.95 0.04 0.00 0.00 177.00 176.37 2jxl s THR 53 N -2.96 3.83 0.01 1.26 -4.23 -1.26 -4.97 115.64 107.32 2jxl s THR 53 Ca 0.65 0.61 -0.23 0.00 -1.18 0.00 0.00 61.69 61.53 2jxl s THR 53 Cb -0.18 -3.27 -0.17 0.00 1.34 0.00 0.00 72.50 70.21 2jxl s THR 53 CO 0.57 -0.76 1.31 1.55 -0.54 0.00 0.00 174.62 176.75 2jxl h PRO 54 N -0.77 0.18 -0.32 3.99 0.13 -1.95 -2.76 132.00 130.50 2jxl h PRO 54 Ca -0.44 -0.09 -0.05 0.00 -0.87 0.00 0.00 66.00 64.55 2jxl h PRO 54 Cb 1.22 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.33 2jxl h PRO 54 CO 0.55 0.62 -0.02 0.93 -0.23 0.00 0.00 178.00 179.85 2jxl h GLU 55 N -0.25 0.49 -0.36 0.86 4.39 -1.97 -2.48 114.58 115.26 2jxl h GLU 55 Ca 0.01 -0.11 -0.08 0.00 0.34 0.00 0.00 59.36 59.52 2jxl h GLU 55 Cb 0.58 -0.07 -0.02 0.00 -0.10 0.00 0.00 28.75 29.14 2jxl h GLU 55 CO 0.02 0.54 -0.13 1.49 -1.16 0.00 0.00 179.01 179.77 2jxl h GLU 56 N 0.47 0.63 0.35 2.33 4.57 -1.95 -2.94 114.58 118.05 2jxl h GLU 56 Ca 0.10 -0.20 -0.01 0.00 -1.18 0.00 0.00 59.36 58.07 2jxl h GLU 56 Cb 0.34 -0.06 -0.01 0.00 -0.16 0.00 0.00 28.75 28.86 2jxl h GLU 56 CO 0.01 0.74 -0.27 -0.07 -1.18 0.00 0.00 179.01 178.24 2jxl h LEU 57 N 0.58 -0.71 -2.38 1.64 3.38 -1.14 -1.56 115.31 115.13 2jxl h LEU 57 Ca 0.10 0.05 0.03 0.00 0.09 0.00 0.00 57.88 58.15 2jxl h LEU 57 Cb 0.56 0.23 -0.00 0.00 0.09 0.00 0.00 40.66 41.53 2jxl h LEU 57 CO 0.03 -0.41 0.13 -0.61 0.09 0.00 0.00 178.44 177.67 2jxl h GLN 58 N -0.63 0.00 0.45 1.13 4.15 -1.51 -2.32 115.11 116.38 2jxl h GLN 58 Ca -0.03 0.00 -0.02 0.00 0.77 0.00 0.00 58.65 59.37 2jxl h GLN 58 Cb 0.55 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.24 2jxl h GLN 58 CO -0.01 0.00 -0.21 1.49 -1.93 0.00 0.00 178.83 178.17 2jxl h GLU 59 N 0.00 -0.58 0.00 1.69 4.22 -1.10 0.62 114.58 119.43 2jxl h GLU 59 Ca 0.05 0.04 -0.04 0.00 0.08 0.00 0.00 59.36 59.48 2jxl h GLU 59 Cb 0.30 0.13 -0.01 0.00 0.50 0.00 0.00 28.75 29.68 2jxl h GLU 59 CO -0.00 -0.39 -0.20 0.00 -2.18 0.00 0.00 179.01 176.24 2jxl h MET 60 N -0.60 0.00 0.00 1.92 -0.00 -1.33 -2.45 114.93 112.46 2jxl h MET 60 Ca -0.06 0.00 -0.05 0.00 -0.00 0.00 0.00 59.70 59.59 2jxl h MET 60 Cb 0.46 0.00 -0.01 0.00 -0.00 0.00 0.00 31.60 32.05 2jxl h MET 60 CO 0.10 0.20 -0.24 0.82 -0.00 0.00 0.00 176.91 177.79 2jxl h ILE 61 N 0.00 0.43 -0.07 -0.10 2.04 -1.04 -3.09 117.51 115.68 2jxl h ILE 61 Ca -0.00 -1.48 -0.01 0.00 1.00 0.00 0.00 64.86 64.37 2jxl h ILE 61 Cb 0.60 2.10 -0.00 0.00 -0.74 0.00 0.00 36.82 38.78 2jxl h ILE 61 CO 0.03 0.23 0.01 -0.78 0.00 0.00 0.00 178.15 177.64 2jxl h ASP 62 N 0.00 0.11 0.94 1.72 3.58 -0.38 0.30 116.42 122.69 2jxl h ASP 62 Ca -0.00 -0.26 -0.04 0.00 0.42 0.00 0.00 57.03 57.15 2jxl h ASP 62 Cb 1.08 -0.03 -0.01 0.00 1.72 0.00 0.00 39.33 42.10 2jxl h ASP 62 CO 0.03 0.35 -0.17 -0.08 -2.88 0.00 0.00 179.24 176.49 2jxl h GLU 63 N -0.13 0.00 0.00 0.28 4.81 -1.63 -3.22 114.58 114.70 2jxl h GLU 63 Ca 0.02 0.00 -0.03 0.00 -0.13 0.00 0.00 59.36 59.22 2jxl h GLU 63 Cb 0.28 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 29.66 2jxl h GLU 63 CO 0.00 0.17 -0.16 0.28 -0.73 0.00 0.00 179.01 178.57 2jxl h VAL 64 N 0.00 1.67 -2.04 0.32 2.07 -1.41 -3.29 116.25 113.57 2jxl h VAL 64 Ca -0.00 -2.31 -0.53 0.00 0.82 0.00 0.00 66.70 64.67 2jxl h VAL 64 Cb 0.69 3.21 -0.01 0.00 -1.52 0.00 0.00 31.29 33.66 2jxl h VAL 64 CO 0.02 0.57 1.46 -0.62 0.02 0.00 0.00 177.57 179.01 2jxl s ASP 65 N -6.29 5.21 0.23 0.57 -1.08 0.10 -3.42 116.67 111.99 2jxl s ASP 65 Ca -0.20 1.19 -0.05 0.00 -0.52 0.00 0.00 52.55 52.98 2jxl s ASP 65 Cb -0.02 -2.51 0.22 0.00 -1.46 0.00 0.00 42.92 39.14 2jxl s ASP 65 CO 0.67 -2.26 1.70 1.05 0.52 0.00 0.00 175.17 176.84 2jxl h GLU 66 N 15.90 0.89 -0.00 4.34 -0.00 -1.84 -2.78 114.58 131.07 2jxl h GLU 66 Ca -0.31 -0.27 0.00 0.00 -0.00 0.00 0.00 59.36 58.78 2jxl h GLU 66 Cb 1.22 -0.08 0.00 0.00 -0.00 0.00 0.00 28.75 29.88 2jxl h GLU 66 CO 1.09 0.91 -0.59 -0.40 -0.00 0.00 0.00 179.01 180.01 2jxl n ASP 67 N -4.18 1.04 -3.77 3.06 5.75 -1.26 -4.98 116.55 112.21 2jxl n ASP 67 Ca 0.02 -0.84 -0.23 0.00 -0.01 0.00 0.00 54.79 53.73 2jxl n ASP 67 Cb 0.34 0.49 0.02 0.00 -1.03 0.00 0.00 41.12 40.95 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 -0.31 0.16 6.12 0.00 -1.05 -4.85 105.19 106.71 2jxl n GLY 68 Ca 0.07 0.14 0.13 0.00 0.00 0.00 0.00 46.02 46.36 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 -1.89 0.00 0.00 1.61 4.64 -1.94 -3.46 113.55 112.51 2jxl h SER 69 Ca -0.61 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.71 2jxl h SER 69 Cb 1.36 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.45 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 0.22 0.73 3.59 -0.77 0.00 -1.26 -5.07 105.19 102.62 2jxl n GLY 70 Ca 0.02 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.93 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 -0.23 2.61 -4.23 -1.26 -4.50 115.64 106.03 2jxl s THR 71 Ca 0.00 -1.41 -0.09 0.00 -1.18 0.00 0.00 61.69 59.01 2jxl s THR 71 Cb 0.00 -2.53 -0.04 0.00 1.34 0.00 0.00 72.50 71.26 2jxl s THR 71 CO 0.00 0.00 0.12 -0.69 -0.54 0.00 0.00 174.62 173.51 2jxl s VAL 72 N -3.25 5.03 0.49 2.29 1.01 0.10 -4.85 120.40 121.21 2jxl s VAL 72 Ca 0.25 0.06 0.04 0.00 0.00 0.00 0.00 61.98 62.33 2jxl s VAL 72 Cb -0.01 -3.33 0.09 0.00 0.00 0.00 0.00 36.38 33.13 2jxl s VAL 72 CO 0.15 0.37 0.67 -0.67 0.00 0.00 0.00 175.10 175.62 2jxl n ASP 73 N 4.22 1.37 -0.16 3.32 2.03 -1.26 -1.79 116.55 124.28 2jxl n ASP 73 Ca -0.16 -2.05 -0.05 0.00 0.52 0.00 0.00 54.79 53.06 2jxl n ASP 73 Cb 0.52 -0.39 0.04 0.00 -0.72 0.00 0.00 41.12 40.57 2jxl n ASP 73 CO 0.00 0.00 0.00 0.15 -1.92 0.00 0.00 177.20 175.43 2jxl h PHE 74 N -0.18 0.46 0.88 -0.67 3.04 -1.98 0.39 116.94 118.88 2jxl h PHE 74 Ca -0.22 0.02 -0.04 0.00 3.98 0.00 0.00 57.97 61.70 2jxl h PHE 74 Cb 0.94 -0.14 0.01 0.00 2.56 0.00 0.00 35.95 39.32 2jxl h PHE 74 CO 0.00 0.23 -0.42 0.22 -2.02 0.00 0.00 178.31 176.32 2jxl h ASP 75 N 0.49 -1.00 -0.71 0.41 1.82 -1.99 -0.86 116.42 114.58 2jxl h ASP 75 Ca 0.21 0.03 0.08 0.00 -0.39 0.00 0.00 57.03 56.96 2jxl h ASP 75 Cb 0.10 0.26 -0.05 0.00 0.68 0.00 0.00 39.33 40.33 2jxl h ASP 75 CO -0.14 -0.66 0.47 -0.33 -1.61 0.00 0.00 179.24 176.96 2jxl h GLU 76 N -1.28 0.62 0.00 0.28 5.08 -1.90 0.14 114.58 117.53 2jxl h GLU 76 Ca -0.12 -0.04 -0.08 0.00 -1.00 0.00 0.00 59.36 58.12 2jxl h GLU 76 Cb 0.91 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 30.01 2jxl h GLU 76 CO 0.20 0.41 -0.39 2.35 -1.00 0.00 0.00 179.01 180.57 2jxl h TRP 77 N 0.64 0.00 -0.06 4.33 7.01 -0.05 -1.99 115.95 125.83 2jxl h TRP 77 Ca 0.32 0.00 -0.03 0.00 2.11 0.00 0.00 58.89 61.28 2jxl h TRP 77 Cb 0.41 0.00 -0.00 0.00 -2.10 0.00 0.00 29.16 27.47 2jxl h TRP 77 CO -0.00 0.39 -0.10 -0.07 -2.79 0.00 0.00 178.44 175.88 2jxl h LEU 78 N 0.00 0.19 -1.56 0.65 -0.00 0.50 -3.15 115.31 111.93 2jxl h LEU 78 Ca -0.00 -0.54 -0.05 0.00 -0.00 0.00 0.00 57.88 57.28 2jxl h LEU 78 Cb 0.71 -0.05 -0.01 0.00 -0.00 0.00 0.00 40.66 41.31 2jxl h LEU 78 CO 0.05 0.70 -0.23 -0.37 -0.00 0.00 0.00 178.44 178.59 2jxl h VAL 79 N -0.32 0.95 -0.51 1.22 -1.51 -1.36 -2.97 116.25 111.75 2jxl h VAL 79 Ca 0.00 -0.86 0.09 0.00 -1.23 0.00 0.00 66.70 64.71 2jxl h VAL 79 Cb 0.66 1.49 -0.08 0.00 -2.13 0.00 0.00 31.29 31.23 2jxl h VAL 79 CO 0.02 0.23 0.05 0.24 -1.23 0.00 0.00 177.57 176.88 2jxl h MET 80 N 0.00 0.16 -0.16 5.19 2.86 -1.31 0.29 114.93 121.96 2jxl h MET 80 Ca -0.00 -0.01 -0.02 0.00 -2.06 0.00 0.00 59.70 57.60 2jxl h MET 80 Cb 0.47 -0.04 -0.01 0.00 0.06 0.00 0.00 31.60 32.09 2jxl h MET 80 CO 0.03 0.11 0.01 1.98 1.06 0.00 0.00 176.91 180.10 2jxl h MET 81 N 0.17 0.28 -0.99 1.72 -1.53 -1.60 -2.63 114.93 110.35 2jxl h MET 81 Ca 0.26 -0.08 0.05 0.00 -3.44 0.00 0.00 59.70 56.49 2jxl h MET 81 Cb 0.37 -0.03 -0.06 0.00 -0.55 0.00 0.00 31.60 31.33 2jxl h MET 81 CO -0.38 0.48 0.64 0.00 0.14 0.00 0.00 176.91 177.79 2jxl h ALA 82 N 0.79 1.40 0.00 0.39 0.00 -1.38 -0.37 119.26 120.08 2jxl h ALA 82 Ca 0.05 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.89 2jxl h ALA 82 Cb 0.34 -0.32 -0.00 0.00 0.00 0.00 0.00 17.79 17.81 2jxl h ALA 82 CO 0.01 0.48 -0.15 -0.09 0.00 0.00 0.00 179.25 179.49 2jxl h ARG 83 N 1.19 0.00 0.00 0.00 1.12 -0.32 -1.91 114.38 114.46 2jxl h ARG 83 Ca 0.41 0.00 0.00 0.00 -1.11 0.00 0.00 59.98 59.28 2jxl h ARG 83 Cb 0.11 0.00 0.00 0.00 -0.01 0.00 0.00 29.97 30.07 2jxl h ARG 83 CO -0.15 0.15 0.00 0.00 -3.11 0.00 0.00 179.97 176.86 2jxl h MET 85 N 0.00 -0.06 -2.27 0.00 2.86 -1.35 -3.34 114.93 110.78 2jxl h MET 85 Ca 0.00 0.00 -0.23 0.00 -2.06 0.00 0.00 59.70 57.41 2jxl h MET 85 Cb 0.35 0.01 -0.05 0.00 0.06 0.00 0.00 31.60 31.98 2jxl h MET 85 CO 0.00 0.43 0.29 1.17 1.06 0.00 0.00 176.91 179.86 2jxl n LYS 86 N -4.75 1.99 -2.22 1.72 3.00 -1.19 -4.79 118.16 111.93 2jxl n LYS 86 Ca -0.06 -1.05 -0.38 0.00 -0.00 0.00 0.00 58.31 56.82 2jxl n LYS 86 Cb 0.25 -2.06 -0.02 0.00 0.00 0.00 0.00 35.03 33.20 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 2.74 4.05 -2.87 3.14 2.03 -1.26 -4.02 116.55 120.37 2jxl n ASP 87 Ca 0.43 -2.82 -0.21 0.00 0.52 0.00 0.00 54.79 52.70 2jxl n ASP 87 Cb 0.72 -1.69 0.03 0.00 -0.72 0.00 0.00 41.12 39.46 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 9.98 -5.97 -0.26 1.67 2.03 -1.26 -5.18 116.55 117.55 2jxl n ASP 88 Ca 0.48 -0.27 0.15 0.00 0.52 0.00 0.00 54.79 55.67 2jxl n ASP 88 Cb 0.45 -4.79 0.72 0.00 -0.72 0.00 0.00 41.12 36.77 2jxl n ASP 88 CO 0.00 0.00 0.00 -1.54 -1.92 0.00 0.00 177.20 173.74