#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 6.64 0.55 3.17 1.01 -1.26 -4.85 116.67 121.94 2jxl s ASP 2 Ca 0.00 -2.15 0.29 0.00 0.71 0.00 0.00 52.55 51.41 2jxl s ASP 2 Cb 0.00 -2.36 1.63 0.00 1.01 0.00 0.00 42.92 43.20 2jxl s ASP 2 CO 0.00 -0.98 2.15 -0.78 0.21 0.00 0.00 175.17 175.77 2jxl h ASP 3 N 8.65 0.00 -0.12 0.27 1.82 -2.06 -1.99 116.42 123.00 2jxl h ASP 3 Ca 0.14 0.00 -0.00 0.00 -0.39 0.00 0.00 57.03 56.77 2jxl h ASP 3 Cb 1.03 0.00 -0.01 0.00 0.68 0.00 0.00 39.33 41.03 2jxl h ASP 3 CO 1.04 0.07 0.07 -0.29 -1.61 0.00 0.00 179.24 178.52 2jxl h ILE 4 N 0.00 1.05 0.10 2.25 2.10 -2.01 -2.09 117.51 118.91 2jxl h ILE 4 Ca -0.00 -0.15 -0.30 0.00 1.08 0.00 0.00 64.86 65.50 2jxl h ILE 4 Cb 0.21 0.87 -0.01 0.00 -1.09 0.00 0.00 36.82 36.80 2jxl h ILE 4 CO 0.01 0.06 -1.50 1.88 -1.08 0.00 0.00 178.15 177.51 2jxl h TYR 5 N 0.19 0.38 0.00 2.19 0.05 -1.76 -3.30 116.97 114.72 2jxl h TYR 5 Ca 0.05 -0.28 -0.02 0.00 0.05 0.00 0.00 58.73 58.53 2jxl h TYR 5 Cb 0.02 -0.02 -0.00 0.00 1.01 0.00 0.00 36.73 37.74 2jxl h TYR 5 CO 0.00 1.32 -0.09 0.87 -1.05 0.00 0.00 178.16 179.21 2jxl h LYS 6 N 0.06 0.00 0.51 4.88 1.79 -1.31 -2.70 116.57 119.80 2jxl h LYS 6 Ca -0.23 0.00 -0.02 0.00 -2.18 0.00 0.00 60.65 58.22 2jxl h LYS 6 Cb 1.99 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 32.65 2jxl h LYS 6 CO 0.15 0.09 -0.24 0.00 -1.08 0.00 0.00 179.45 178.37 2jxl h ALA 7 N 1.91 -0.91 -0.81 3.86 0.00 -1.47 -1.58 119.26 120.25 2jxl h ALA 7 Ca -0.00 -0.15 0.16 0.00 0.00 0.00 0.00 54.91 54.92 2jxl h ALA 7 Cb 0.26 0.26 -0.06 0.00 0.00 0.00 0.00 17.79 18.26 2jxl h ALA 7 CO 0.01 -0.86 0.54 0.00 0.00 0.00 0.00 179.25 178.94 2jxl h ALA 8 N -1.50 2.10 -0.11 0.00 0.00 -1.68 -1.27 119.26 116.80 2jxl h ALA 8 Ca -0.07 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.84 2jxl h ALA 8 Cb 0.52 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 18.25 2jxl h ALA 8 CO 0.11 -0.33 0.02 0.28 0.00 0.00 0.00 179.25 179.34 2jxl h VAL 9 N 0.45 1.20 0.00 0.00 2.07 -1.45 -2.51 116.25 116.01 2jxl h VAL 9 Ca 0.40 -0.63 0.00 0.00 0.82 0.00 0.00 66.70 67.29 2jxl h VAL 9 Cb 0.91 1.41 0.00 0.00 -1.52 0.00 0.00 31.29 32.09 2jxl h VAL 9 CO -0.14 0.18 0.00 -0.33 0.02 0.00 0.00 177.57 177.30 2jxl h GLU 10 N -0.03 0.00 -0.01 1.57 5.08 -0.23 -1.03 114.58 119.94 2jxl h GLU 10 Ca 0.03 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.39 2jxl h GLU 10 Cb 0.26 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.51 2jxl h GLU 10 CO 0.00 0.00 -0.05 1.04 -1.00 0.00 0.00 179.01 179.00 2jxl n GLN 11 N -3.08 1.31 -1.05 2.33 6.02 -0.62 -4.91 117.38 117.37 2jxl n GLN 11 Ca -0.01 -0.63 -0.28 0.00 -0.01 0.00 0.00 57.00 56.07 2jxl n GLN 11 Cb 0.21 -1.49 0.20 0.00 1.02 0.00 0.00 30.24 30.18 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 -2.13 1.34 0.34 1.08 1.43 -0.39 -4.99 118.68 115.35 2jxl s LEU 12 Ca 0.37 1.18 -0.26 0.00 -1.03 0.00 0.00 54.13 54.39 2jxl s LEU 12 Cb 0.21 -3.28 -0.09 0.00 0.03 0.00 0.00 46.19 43.06 2jxl s LEU 12 CO 0.38 -3.43 1.03 0.42 0.23 0.00 0.00 176.35 174.98 2jxl s THR 13 N -2.88 3.81 0.24 5.49 -4.23 -1.26 -4.90 115.64 111.91 2jxl s THR 13 Ca 0.66 1.56 -0.04 0.00 -1.18 0.00 0.00 61.69 62.69 2jxl s THR 13 Cb -0.19 -3.89 0.21 0.00 1.34 0.00 0.00 72.50 69.97 2jxl s THR 13 CO 0.59 0.17 1.73 -0.33 -0.54 0.00 0.00 174.62 176.24 2jxl h GLU 14 N 3.14 0.44 -0.57 3.99 5.08 -1.96 0.34 114.58 125.03 2jxl h GLU 14 Ca -0.47 -0.03 -0.06 0.00 -1.00 0.00 0.00 59.36 57.80 2jxl h GLU 14 Cb 1.21 -0.10 -0.02 0.00 0.50 0.00 0.00 28.75 30.34 2jxl h GLU 14 CO 0.65 0.29 0.11 0.93 -1.00 0.00 0.00 179.01 179.98 2jxl h GLU 15 N 0.45 0.93 -0.46 2.33 4.39 -2.00 -1.81 114.58 118.41 2jxl h GLU 15 Ca 0.41 -0.24 -0.01 0.00 0.34 0.00 0.00 59.36 59.86 2jxl h GLU 15 Cb 0.60 -0.11 -0.02 0.00 -0.10 0.00 0.00 28.75 29.12 2jxl h GLU 15 CO -0.39 0.88 0.25 1.96 -1.16 0.00 0.00 179.01 180.55 2jxl h GLN 16 N 0.82 0.64 -0.62 2.33 1.08 -1.52 -2.00 115.11 115.84 2jxl h GLN 16 Ca 0.17 -0.07 -0.05 0.00 -1.45 0.00 0.00 58.65 57.25 2jxl h GLN 16 Cb 0.39 -0.13 -0.03 0.00 -0.05 0.00 0.00 27.48 27.67 2jxl h GLN 16 CO 0.01 0.50 0.18 0.87 -0.95 0.00 0.00 178.83 179.44 2jxl h LYS 17 N 0.60 0.95 -0.17 1.46 1.79 -0.87 -0.90 116.57 119.43 2jxl h LYS 17 Ca 0.16 -0.19 -0.00 0.00 -2.18 0.00 0.00 60.65 58.44 2jxl h LYS 17 Cb 0.05 -0.14 -0.01 0.00 -1.58 0.00 0.00 32.23 30.55 2jxl h LYS 17 CO -0.03 0.82 0.09 -0.91 -1.08 0.00 0.00 179.45 178.35 2jxl h ASN 18 N 0.92 0.21 0.15 0.86 2.35 -0.95 -1.69 115.58 117.43 2jxl h ASN 18 Ca 0.20 -0.09 -0.09 0.00 -0.55 0.00 0.00 56.30 55.78 2jxl h ASN 18 Cb 0.28 -0.05 -0.01 0.00 0.05 0.00 0.00 38.32 38.58 2jxl h ASN 18 CO -0.01 0.24 -0.32 -0.33 -1.65 0.00 0.00 177.43 175.36 2jxl h GLU 19 N 0.17 0.26 -0.23 0.81 5.08 -1.19 -1.37 114.58 118.11 2jxl h GLU 19 Ca 0.06 -0.10 -0.08 0.00 -1.00 0.00 0.00 59.36 58.24 2jxl h GLU 19 Cb 0.07 -0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.30 2jxl h GLU 19 CO -0.01 0.56 -0.19 0.74 -1.00 0.00 0.00 179.01 179.10 2jxl h PHE 20 N 0.22 0.44 0.16 4.33 -1.00 -0.81 0.27 116.94 120.55 2jxl h PHE 20 Ca 0.03 -0.08 -0.30 0.00 2.81 0.00 0.00 57.97 60.43 2jxl h PHE 20 Cb 0.68 -0.11 0.01 0.00 3.61 0.00 0.00 35.95 40.14 2jxl h PHE 20 CO 0.01 0.58 -1.39 -0.22 -1.61 0.00 0.00 178.31 175.68 2jxl h LYS 21 N 0.37 0.33 0.08 1.51 3.11 -1.00 -3.10 116.57 117.86 2jxl h LYS 21 Ca 0.06 -0.56 -0.00 0.00 -2.81 0.00 0.00 60.65 57.33 2jxl h LYS 21 Cb 0.55 0.21 0.00 0.00 -1.00 0.00 0.00 32.23 31.99 2jxl h LYS 21 CO 0.04 1.25 -0.04 0.00 -2.81 0.00 0.00 179.45 177.89 2jxl h ALA 22 N 0.45 -0.10 -0.02 5.00 0.00 -1.10 -3.16 119.26 120.32 2jxl h ALA 22 Ca -0.20 -0.28 0.01 0.00 0.00 0.00 0.00 54.91 54.44 2jxl h ALA 22 Cb 2.03 0.04 -0.00 0.00 0.00 0.00 0.00 17.79 19.86 2jxl h ALA 22 CO 0.21 -0.22 0.07 0.00 0.00 0.00 0.00 179.25 179.31 2jxl h ALA 23 N -0.00 1.25 -0.03 0.00 0.00 -0.62 -0.24 119.26 119.61 2jxl h ALA 23 Ca -0.01 -0.00 -0.16 0.00 0.00 0.00 0.00 54.91 54.74 2jxl h ALA 23 Cb 0.60 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.37 2jxl h ALA 23 CO 0.02 -0.08 -0.69 0.35 0.00 0.00 0.00 179.25 178.84 2jxl h PHE 24 N 0.00 0.24 -0.61 0.00 3.57 -1.51 -3.11 116.94 115.52 2jxl h PHE 24 Ca 0.01 -0.11 -0.10 0.00 3.53 0.00 0.00 57.97 61.31 2jxl h PHE 24 Cb 0.15 -0.04 -0.02 0.00 2.79 0.00 0.00 35.95 38.83 2jxl h PHE 24 CO 0.00 0.81 -0.01 0.22 -2.23 0.00 0.00 178.31 177.10 2jxl h ASP 25 N 0.12 1.06 0.39 0.41 3.58 -1.02 -1.75 116.42 119.21 2jxl h ASP 25 Ca -0.02 -0.31 -0.05 0.00 0.42 0.00 0.00 57.03 57.08 2jxl h ASP 25 Cb 1.23 -0.29 -0.01 0.00 1.72 0.00 0.00 39.33 41.99 2jxl h ASP 25 CO 0.10 1.11 -0.22 0.40 -2.88 0.00 0.00 179.24 177.76 2jxl h ILE 26 N 0.98 0.88 0.18 2.25 5.03 -1.53 -1.04 117.51 124.26 2jxl h ILE 26 Ca 0.17 -0.84 -0.29 0.00 -0.12 0.00 0.00 64.86 63.78 2jxl h ILE 26 Cb 0.57 1.49 0.03 0.00 -3.03 0.00 0.00 36.82 35.89 2jxl h ILE 26 CO 0.03 0.22 -1.26 -0.26 -0.68 0.00 0.00 178.15 176.20 2jxl h PHE 27 N 0.00 0.92 -0.09 1.37 -1.00 -1.41 -3.22 116.94 113.52 2jxl h PHE 27 Ca -0.00 -0.63 0.00 0.00 2.81 0.00 0.00 57.97 60.15 2jxl h PHE 27 Cb 0.48 -0.05 0.00 0.00 3.61 0.00 0.00 35.95 39.98 2jxl h PHE 27 CO 0.00 1.48 0.00 1.33 -1.61 0.00 0.00 178.31 179.51 2jxl n VAL 28 N -3.83 0.11 0.24 -0.55 0.24 -0.69 -3.95 118.33 109.90 2jxl n VAL 28 Ca -0.15 -0.17 0.18 0.00 -2.04 0.00 0.00 64.34 62.16 2jxl n VAL 28 Cb 1.00 0.03 0.89 0.00 -1.47 0.00 0.00 33.84 34.29 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 1.05 0.00 0.00 1.34 3.38 -1.21 -0.17 115.31 119.70 2jxl h LEU 29 Ca 0.00 0.00 -0.22 0.00 0.09 0.00 0.00 57.88 57.75 2jxl h LEU 29 Cb 0.23 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.94 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 -0.79 0.83 0.00 -1.83 -3.47 103.07 97.81 2jxl h GLY 30 Ca 0.06 0.00 -0.45 0.00 0.00 0.00 0.00 47.33 46.94 2jxl h GLY 30 CO -0.00 0.00 0.27 0.00 0.00 0.00 0.00 176.54 176.81 2jxl s ALA 31 N -2.75 1.52 -0.17 3.60 0.00 -0.08 -5.02 121.76 118.86 2jxl s ALA 31 Ca -0.02 -0.58 0.03 0.00 0.00 0.00 0.00 51.96 51.39 2jxl s ALA 31 Cb 0.08 -3.02 -0.12 0.00 0.00 0.00 0.00 23.12 20.06 2jxl s ALA 31 CO 0.81 -2.53 -0.12 -1.91 0.00 0.00 0.00 175.76 172.01 2jxl n GLU 32 N -3.94 0.65 0.01 0.00 4.07 -1.26 -4.61 120.64 115.55 2jxl n GLU 32 Ca 0.07 0.08 -0.07 0.00 -0.06 0.00 0.00 57.16 57.19 2jxl n GLU 32 Cb 0.59 -1.35 -0.12 0.00 -0.06 0.00 0.00 31.44 30.49 2jxl n GLU 32 CO 0.00 0.00 0.00 -0.44 -0.06 0.00 0.00 177.13 176.63 2jxl h ASP 33 N 0.00 0.00 0.00 4.31 5.19 -1.95 -3.49 116.42 120.48 2jxl h ASP 33 Ca -0.39 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.02 2jxl h ASP 33 Cb 1.64 0.00 0.00 0.00 0.18 0.00 0.00 39.33 41.15 2jxl h ASP 33 CO -0.05 0.94 0.00 0.61 -3.12 0.00 0.00 179.24 177.62 2jxl n GLY 34 N 1.48 0.61 3.39 2.75 0.00 -1.26 -5.15 105.19 107.01 2jxl n GLY 34 Ca -0.12 -0.61 -0.14 0.00 0.00 0.00 0.00 46.02 45.15 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 -3.59 1.31 0.20 0.00 1.09 0.25 -4.43 121.20 116.04 2jxl s ILE 36 Ca 0.33 -1.00 -0.15 0.00 -1.10 0.00 0.00 60.65 58.74 2jxl s ILE 36 Cb 0.02 -1.58 -0.08 0.00 -1.06 0.00 0.00 42.46 39.76 2jxl s ILE 36 CO 0.18 -0.05 0.61 -0.94 -0.10 0.00 0.00 174.94 174.63 2jxl s SER 37 N 1.51 6.83 0.55 3.58 1.04 -1.26 -1.22 113.70 124.73 2jxl s SER 37 Ca -0.04 1.15 0.31 0.00 0.48 0.00 0.00 55.95 57.85 2jxl s SER 37 Cb -0.18 -2.32 1.47 0.00 0.10 0.00 0.00 66.02 65.10 2jxl s SER 37 CO -0.07 0.01 1.88 0.00 0.98 0.00 0.00 173.24 176.04 2jxl h THR 38 N 2.53 0.50 -0.18 2.02 1.03 -1.94 0.36 112.91 117.23 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 0.55 -0.01 0.00 -1.07 0.00 0.00 68.15 68.81 2jxl h THR 38 CO 0.66 0.00 -0.01 0.50 -0.01 0.00 0.00 175.52 176.66 2jxl h LYS 39 N 0.00 0.33 0.02 0.00 3.11 -1.92 -1.80 116.57 116.31 2jxl h LYS 39 Ca 0.38 -0.11 -0.20 0.00 -2.81 0.00 0.00 60.65 57.91 2jxl h LYS 39 Cb 1.63 -0.03 -0.02 0.00 -1.00 0.00 0.00 32.23 32.81 2jxl h LYS 39 CO -0.00 0.56 -0.95 1.49 -2.81 0.00 0.00 179.45 177.73 2jxl h GLU 40 N 0.07 0.06 -0.49 1.90 4.22 -1.30 -3.29 114.58 115.76 2jxl h GLU 40 Ca 0.05 -0.09 -0.03 0.00 0.08 0.00 0.00 59.36 59.37 2jxl h GLU 40 Cb 0.42 0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.68 2jxl h GLU 40 CO 0.01 0.96 0.17 1.25 -2.18 0.00 0.00 179.01 179.23 2jxl h LEU 41 N 0.03 0.70 -2.14 1.64 5.85 -0.37 -2.39 115.31 118.62 2jxl h LEU 41 Ca -0.03 -0.19 0.07 0.00 0.84 0.00 0.00 57.88 58.57 2jxl h LEU 41 Cb 1.65 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 42.49 2jxl h LEU 41 CO 0.13 0.70 0.30 1.23 -0.34 0.00 0.00 178.44 180.46 2jxl h GLY 42 N 0.65 0.00 0.52 3.75 0.00 -1.39 -1.77 103.07 104.84 2jxl h GLY 42 Ca 0.16 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.49 2jxl h GLY 42 CO -0.01 0.00 -0.03 0.50 0.00 0.00 0.00 176.54 177.00 2jxl h LYS 43 N 0.00 -0.07 -0.48 4.80 1.79 -1.56 -3.03 116.57 118.02 2jxl h LYS 43 Ca 0.11 0.00 0.14 0.00 -2.18 0.00 0.00 60.65 58.72 2jxl h LYS 43 Cb 0.70 0.02 -0.02 0.00 -1.58 0.00 0.00 32.23 31.35 2jxl h LYS 43 CO -0.00 0.38 0.46 -0.24 -1.08 0.00 0.00 179.45 178.96 2jxl h VAL 44 N -0.55 0.44 -0.54 0.50 3.04 -1.36 -0.75 116.25 117.04 2jxl h VAL 44 Ca -0.01 0.00 0.06 0.00 -1.01 0.00 0.00 66.70 65.74 2jxl h VAL 44 Cb 0.48 0.65 -0.05 0.00 -2.01 0.00 0.00 31.29 30.36 2jxl h VAL 44 CO 0.01 0.00 0.24 0.24 -1.01 0.00 0.00 177.57 177.05 2jxl h MET 45 N 0.00 0.44 -0.73 4.17 2.86 -1.45 -0.63 114.93 119.60 2jxl h MET 45 Ca 0.23 -0.03 0.02 0.00 -2.06 0.00 0.00 59.70 57.86 2jxl h MET 45 Cb 1.14 -0.10 -0.04 0.00 0.06 0.00 0.00 31.60 32.66 2jxl h MET 45 CO -0.00 0.29 0.47 0.00 1.06 0.00 0.00 176.91 178.74 2jxl h ARG 46 N 0.46 0.92 0.00 1.72 3.08 -0.54 -1.01 114.38 119.01 2jxl h ARG 46 Ca 0.25 -0.06 -0.06 0.00 0.07 0.00 0.00 59.98 60.18 2jxl h ARG 46 Cb 0.22 -0.21 -0.01 0.00 0.08 0.00 0.00 29.97 30.05 2jxl h ARG 46 CO -0.21 0.61 -0.29 0.52 -1.07 0.00 0.00 179.97 179.53 2jxl h MET 47 N 0.95 0.00 0.00 0.04 2.86 -1.40 -2.28 114.93 115.10 2jxl h MET 47 Ca 0.28 0.00 -0.08 0.00 -2.06 0.00 0.00 59.70 57.84 2jxl h MET 47 Cb -0.06 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.59 2jxl h MET 47 CO -0.08 0.29 -0.38 -0.07 1.06 0.00 0.00 176.91 177.73 2jxl h LEU 48 N 0.00 0.00 0.00 1.22 4.07 -0.13 -3.47 115.31 117.00 2jxl h LEU 48 Ca -0.00 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.96 2jxl h LEU 48 Cb 0.54 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.28 2jxl h LEU 48 CO 0.04 0.38 0.00 0.61 -1.08 0.00 0.00 178.44 178.38 2jxl n GLY 49 N 0.55 1.37 3.17 0.83 0.00 -0.78 -5.10 105.19 105.24 2jxl n GLY 49 Ca 0.01 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.88 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 -0.30 0.83 -0.40 1.61 -0.21 -0.48 -5.01 119.66 115.71 2jxl s GLN 50 Ca 0.00 -1.13 0.09 0.00 0.02 0.00 0.00 55.36 54.34 2jxl s GLN 50 Cb 0.00 -0.54 0.29 0.00 1.00 0.00 0.00 33.01 33.75 2jxl s GLN 50 CO 0.00 0.09 0.62 -1.71 -2.12 0.00 0.00 175.29 172.16 2jxl n ASN 51 N 0.63 0.67 -2.64 5.90 5.15 -1.26 -2.07 115.26 121.65 2jxl n ASN 51 Ca -0.17 -2.86 -0.04 0.00 -0.60 0.00 0.00 54.58 50.92 2jxl n ASN 51 Cb 0.57 -0.63 0.03 0.00 -0.53 0.00 0.00 39.78 39.22 2jxl n ASN 51 CO 0.00 0.00 0.00 -0.81 1.40 0.00 0.00 177.26 177.85 2jxl n PRO 52 N 0.94 -1.28 -3.32 1.20 -0.04 -1.26 -5.02 135.00 126.22 2jxl n PRO 52 Ca 0.23 -0.21 -0.36 0.00 -0.04 0.00 0.00 63.50 63.12 2jxl n PRO 52 Cb 0.57 -0.20 -0.06 0.00 -0.04 0.00 0.00 33.50 33.77 2jxl n PRO 52 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 2jxl s THR 53 N -1.24 4.80 0.23 0.52 -1.32 -1.26 -4.99 115.64 112.38 2jxl s THR 53 Ca 0.09 0.97 0.00 0.00 -1.21 0.00 0.00 61.69 61.54 2jxl s THR 53 Cb -0.01 -3.79 -0.00 0.00 -1.51 0.00 0.00 72.50 67.19 2jxl s THR 53 CO 0.07 0.33 1.60 1.55 -2.21 0.00 0.00 174.62 175.95 2jxl h PRO 54 N 3.82 0.49 -0.77 7.08 0.13 -1.96 -3.07 132.00 137.71 2jxl h PRO 54 Ca -0.49 -0.26 0.08 0.00 -0.87 0.00 0.00 66.00 64.46 2jxl h PRO 54 Cb 1.20 0.01 -0.05 0.00 0.13 0.00 0.00 31.00 32.29 2jxl h PRO 54 CO 0.65 0.83 0.51 0.93 -0.23 0.00 0.00 178.00 180.69 2jxl h GLU 55 N 0.40 0.76 -0.34 0.86 5.08 -1.99 -1.89 114.58 117.47 2jxl h GLU 55 Ca 0.03 -0.05 -0.09 0.00 -1.00 0.00 0.00 59.36 58.25 2jxl h GLU 55 Cb 0.92 -0.17 -0.01 0.00 0.50 0.00 0.00 28.75 29.99 2jxl h GLU 55 CO 0.08 0.50 -0.15 1.49 -1.00 0.00 0.00 179.01 179.93 2jxl h GLU 56 N 0.78 0.69 -0.13 2.33 4.57 -1.96 -2.43 114.58 118.44 2jxl h GLU 56 Ca 0.34 -0.30 0.05 0.00 -1.18 0.00 0.00 59.36 58.27 2jxl h GLU 56 Cb 0.32 -0.02 -0.06 0.00 -0.16 0.00 0.00 28.75 28.82 2jxl h GLU 56 CO -0.12 0.90 -0.34 -0.07 -1.18 0.00 0.00 179.01 178.19 2jxl h LEU 57 N 0.47 -1.07 -1.96 1.64 3.38 -1.35 0.61 115.31 117.04 2jxl h LEU 57 Ca 0.08 0.15 -0.02 0.00 0.09 0.00 0.00 57.88 58.18 2jxl h LEU 57 Cb 0.68 0.45 -0.00 0.00 0.09 0.00 0.00 40.66 41.88 2jxl h LEU 57 CO 0.05 -0.38 -0.11 -0.61 0.09 0.00 0.00 178.44 177.48 2jxl h GLN 58 N -0.42 0.00 0.37 1.13 5.75 -1.53 -2.43 115.11 117.98 2jxl h GLN 58 Ca 0.09 0.00 -0.02 0.00 -0.15 0.00 0.00 58.65 58.58 2jxl h GLN 58 Cb 0.57 0.00 0.00 0.00 1.07 0.00 0.00 27.48 29.12 2jxl h GLN 58 CO -0.37 0.11 -0.18 1.49 -2.65 0.00 0.00 178.83 177.23 2jxl h GLU 59 N 0.00 -0.49 -0.32 1.69 4.57 -0.37 -0.78 114.58 118.88 2jxl h GLU 59 Ca -0.00 0.03 -0.13 0.00 -1.18 0.00 0.00 59.36 58.08 2jxl h GLU 59 Cb 0.30 0.11 -0.01 0.00 -0.16 0.00 0.00 28.75 28.99 2jxl h GLU 59 CO 0.01 -0.32 -0.33 0.52 -1.18 0.00 0.00 179.01 177.71 2jxl h MET 60 N -0.50 0.71 0.00 1.92 2.86 -1.26 -2.74 114.93 115.91 2jxl h MET 60 Ca -0.05 -0.34 -0.01 0.00 -2.06 0.00 0.00 59.70 57.24 2jxl h MET 60 Cb 0.39 -0.01 -0.00 0.00 0.06 0.00 0.00 31.60 32.04 2jxl h MET 60 CO 0.08 0.95 -0.07 0.82 1.06 0.00 0.00 176.91 179.74 2jxl h ILE 61 N 0.60 0.49 0.02 -1.22 2.04 -1.27 -1.92 117.51 116.25 2jxl h ILE 61 Ca 0.06 -0.33 -0.00 0.00 1.00 0.00 0.00 64.86 65.60 2jxl h ILE 61 Cb 0.86 1.22 0.00 0.00 -0.74 0.00 0.00 36.82 38.15 2jxl h ILE 61 CO 0.07 0.07 -0.01 -0.78 0.00 0.00 0.00 178.15 177.50 2jxl h ASP 62 N 0.00 -0.02 0.93 1.72 3.58 -0.82 0.36 116.42 122.16 2jxl h ASP 62 Ca -0.00 -0.32 -0.05 0.00 0.42 0.00 0.00 57.03 57.08 2jxl h ASP 62 Cb 0.21 0.01 -0.01 0.00 1.72 0.00 0.00 39.33 41.26 2jxl h ASP 62 CO 0.01 0.31 -0.24 -0.08 -2.88 0.00 0.00 179.24 176.35 2jxl h GLU 63 N -0.36 0.00 0.15 0.28 4.57 -1.54 -3.18 114.58 114.50 2jxl h GLU 63 Ca -0.00 0.00 -0.22 0.00 -1.18 0.00 0.00 59.36 57.96 2jxl h GLU 63 Cb 0.34 0.00 0.02 0.00 -0.16 0.00 0.00 28.75 28.95 2jxl h GLU 63 CO 0.00 0.24 -1.01 0.28 -1.18 0.00 0.00 179.01 177.35 2jxl h VAL 64 N 0.00 1.39 -2.00 0.32 2.07 -1.22 -3.43 116.25 113.38 2jxl h VAL 64 Ca -0.00 -2.53 -0.50 0.00 0.82 0.00 0.00 66.70 64.48 2jxl h VAL 64 Cb 0.77 3.09 -0.03 0.00 -1.52 0.00 0.00 31.29 33.61 2jxl h VAL 64 CO 0.03 0.73 1.39 -0.62 0.02 0.00 0.00 177.57 179.12 2jxl s ASP 65 N -7.06 5.21 0.49 0.57 -1.08 0.12 -4.82 116.67 110.11 2jxl s ASP 65 Ca -0.14 0.56 0.18 0.00 -0.52 0.00 0.00 52.55 52.62 2jxl s ASP 65 Cb 0.02 -2.52 1.21 0.00 -1.46 0.00 0.00 42.92 40.16 2jxl s ASP 65 CO 0.83 -2.38 2.07 -0.33 0.52 0.00 0.00 175.17 175.89 2jxl h GLU 66 N 15.42 0.00 -0.01 4.34 5.08 -1.83 -1.41 114.58 136.18 2jxl h GLU 66 Ca -0.27 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.09 2jxl h GLU 66 Cb 1.18 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.43 2jxl h GLU 66 CO 1.19 0.10 -0.71 -0.40 -1.00 0.00 0.00 179.01 178.19 2jxl n ASP 67 N -4.27 1.23 -3.68 1.42 5.75 -1.26 -4.97 116.55 110.76 2jxl n ASP 67 Ca -0.03 -1.03 -0.28 0.00 -0.01 0.00 0.00 54.79 53.45 2jxl n ASP 67 Cb 0.18 0.67 0.03 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 1.46 -0.51 0.16 6.12 0.00 -0.53 -4.86 105.19 107.04 2jxl n GLY 68 Ca 0.06 0.18 0.05 0.00 0.00 0.00 0.00 46.02 46.31 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 -1.92 0.00 0.00 1.61 4.64 -1.93 -3.47 113.55 112.48 2jxl h SER 69 Ca -0.55 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.77 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 0.63 0.42 0.00 0.61 -0.87 0.00 0.00 176.83 177.61 2jxl n GLY 70 N 0.87 1.19 3.32 -0.77 0.00 -1.26 -5.10 105.19 103.44 2jxl n GLY 70 Ca 0.01 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.89 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 0.04 -0.20 2.61 -4.23 -1.26 -4.24 115.64 106.36 2jxl s THR 71 Ca 0.00 -0.37 -0.08 0.00 -1.18 0.00 0.00 61.69 60.06 2jxl s THR 71 Cb 0.00 -0.77 -0.04 0.00 1.34 0.00 0.00 72.50 73.03 2jxl s THR 71 CO 0.00 -0.20 0.09 -0.69 -0.54 0.00 0.00 174.62 173.28 2jxl s VAL 72 N -1.52 4.91 0.37 2.29 1.01 -0.36 -4.84 120.40 122.27 2jxl s VAL 72 Ca -0.11 0.02 0.04 0.00 0.00 0.00 0.00 61.98 61.93 2jxl s VAL 72 Cb -0.03 -3.24 0.07 0.00 0.00 0.00 0.00 36.38 33.17 2jxl s VAL 72 CO 0.04 0.42 0.51 0.47 0.00 0.00 0.00 175.10 176.55 2jxl n ASP 73 N 3.86 1.16 -0.14 3.32 9.92 -1.26 -0.58 116.55 132.83 2jxl n ASP 73 Ca -0.16 -1.87 0.06 0.00 -0.53 0.00 0.00 54.79 52.29 2jxl n ASP 73 Cb 0.52 -0.29 0.37 0.00 -0.64 0.00 0.00 41.12 41.08 2jxl n ASP 73 CO 0.00 0.00 0.00 0.15 0.13 0.00 0.00 177.20 177.48 2jxl h PHE 74 N -0.08 0.70 0.45 1.24 3.57 -1.98 0.36 116.94 121.18 2jxl h PHE 74 Ca -0.17 0.02 -0.02 0.00 3.53 0.00 0.00 57.97 61.32 2jxl h PHE 74 Cb 0.75 -0.23 0.00 0.00 2.79 0.00 0.00 35.95 39.26 2jxl h PHE 74 CO 0.00 0.38 -0.21 -0.44 -2.23 0.00 0.00 178.31 175.81 2jxl h ASP 75 N 0.70 -0.51 -0.46 0.41 5.19 -1.97 -2.11 116.42 117.67 2jxl h ASP 75 Ca 0.28 0.02 0.06 0.00 -0.62 0.00 0.00 57.03 56.77 2jxl h ASP 75 Cb 0.22 0.13 -0.03 0.00 0.18 0.00 0.00 39.33 39.84 2jxl h ASP 75 CO -0.09 -0.09 0.31 -0.33 -3.12 0.00 0.00 179.24 175.92 2jxl h GLU 76 N -1.15 0.35 -0.34 3.56 5.08 -1.88 -0.88 114.58 119.31 2jxl h GLU 76 Ca -0.06 -0.02 -0.13 0.00 -1.00 0.00 0.00 59.36 58.15 2jxl h GLU 76 Cb 0.46 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.62 2jxl h GLU 76 CO 0.10 0.23 -0.32 2.35 -1.00 0.00 0.00 179.01 180.37 2jxl h TRP 77 N 0.36 0.86 0.05 4.33 7.01 -0.33 -1.34 115.95 126.88 2jxl h TRP 77 Ca 0.20 -0.22 -0.00 0.00 2.11 0.00 0.00 58.89 60.98 2jxl h TRP 77 Cb 0.34 -0.19 0.00 0.00 -2.10 0.00 0.00 29.16 27.21 2jxl h TRP 77 CO -0.00 0.96 -0.02 -0.07 -2.79 0.00 0.00 178.44 176.51 2jxl h LEU 78 N 0.62 -0.05 -2.02 0.65 3.38 -0.49 -3.16 115.31 114.24 2jxl h LEU 78 Ca 0.07 -0.50 -0.01 0.00 0.09 0.00 0.00 57.88 57.53 2jxl h LEU 78 Cb 0.84 0.01 -0.00 0.00 0.09 0.00 0.00 40.66 41.60 2jxl h LEU 78 CO 0.07 0.49 -0.07 -0.37 0.09 0.00 0.00 178.44 178.65 2jxl h VAL 79 N -0.62 0.84 -0.78 1.22 -1.51 -1.26 -2.49 116.25 111.65 2jxl h VAL 79 Ca -0.01 -0.26 0.12 0.00 -1.23 0.00 0.00 66.70 65.33 2jxl h VAL 79 Cb 0.55 1.15 -0.08 0.00 -2.13 0.00 0.00 31.29 30.77 2jxl h VAL 79 CO 0.01 0.07 0.39 -0.03 -1.23 0.00 0.00 177.57 176.78 2jxl h MET 80 N 0.00 0.59 -0.40 5.19 1.85 -1.20 -1.35 114.93 119.60 2jxl h MET 80 Ca -0.00 -0.04 -0.08 0.00 -0.61 0.00 0.00 59.70 58.97 2jxl h MET 80 Cb 0.14 -0.13 -0.01 0.00 0.43 0.00 0.00 31.60 32.03 2jxl h MET 80 CO 0.01 0.39 -0.08 1.98 -0.40 0.00 0.00 176.91 178.80 2jxl h MET 81 N 0.60 0.76 -0.15 0.39 -1.53 -1.53 -2.72 114.93 110.75 2jxl h MET 81 Ca 0.40 -0.28 0.04 0.00 -3.44 0.00 0.00 59.70 56.42 2jxl h MET 81 Cb 0.51 -0.05 -0.01 0.00 -0.55 0.00 0.00 31.60 31.51 2jxl h MET 81 CO -0.32 0.89 0.15 0.00 0.14 0.00 0.00 176.91 177.77 2jxl h ALA 82 N 0.85 1.78 0.00 0.39 0.00 -1.29 0.25 119.26 121.24 2jxl h ALA 82 Ca 0.10 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.99 2jxl h ALA 82 Cb 0.60 0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.40 2jxl h ALA 82 CO 0.04 -0.23 -0.07 -0.09 0.00 0.00 0.00 179.25 178.90 2jxl h ARG 83 N 0.00 0.00 0.00 0.00 2.43 -1.03 -0.84 114.38 114.95 2jxl h ARG 83 Ca 0.07 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.24 2jxl h ARG 83 Cb 0.38 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.93 2jxl h ARG 83 CO -0.00 0.07 0.00 0.00 -1.51 0.00 0.00 179.97 178.53 2jxl h MET 85 N 0.00 -0.05 -2.29 0.00 2.86 -1.29 -3.34 114.93 110.82 2jxl h MET 85 Ca 0.00 0.00 -0.24 0.00 -2.06 0.00 0.00 59.70 57.40 2jxl h MET 85 Cb 0.38 0.01 -0.05 0.00 0.06 0.00 0.00 31.60 32.00 2jxl h MET 85 CO 0.00 0.43 0.37 1.63 1.06 0.00 0.00 176.91 180.40 2jxl n LYS 86 N -4.75 2.02 -2.35 1.72 4.01 -1.20 -4.83 118.16 112.78 2jxl n LYS 86 Ca -0.05 -1.07 -0.35 0.00 -0.51 0.00 0.00 58.31 56.32 2jxl n LYS 86 Cb 0.24 -2.07 -0.04 0.00 -0.51 0.00 0.00 35.03 32.65 2jxl n LYS 86 CO 0.00 0.00 0.00 0.34 -1.11 0.00 0.00 177.40 176.63 2jxl s ASP 87 N 2.19 5.96 -1.49 4.39 2.15 -1.26 -3.79 116.67 124.83 2jxl s ASP 87 Ca 0.59 -1.35 -0.05 0.00 0.43 0.00 0.00 52.55 52.17 2jxl s ASP 87 Cb 0.26 -2.57 0.01 0.00 -0.30 0.00 0.00 42.92 40.32 2jxl s ASP 87 CO -0.01 -2.02 0.71 -0.67 -0.17 0.00 0.00 175.17 173.01 2jxl n ASP 88 N 11.00 -6.11 -0.22 -0.34 2.03 -1.26 -5.18 116.55 116.47 2jxl n ASP 88 Ca 0.38 -0.33 0.15 0.00 0.52 0.00 0.00 54.79 55.52 2jxl n ASP 88 Cb 0.49 -4.88 0.76 0.00 -0.72 0.00 0.00 41.12 36.76 2jxl n ASP 88 CO 0.00 0.00 0.00 -1.54 -1.92 0.00 0.00 177.20 173.74