#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 6.54 0.57 6.12 1.11 -1.26 -4.83 116.67 124.92 2jxl s ASP 2 Ca 0.00 -1.73 0.31 0.00 0.18 0.00 0.00 52.55 51.31 2jxl s ASP 2 Cb 0.00 -2.46 1.72 0.00 1.07 0.00 0.00 42.92 43.25 2jxl s ASP 2 CO 0.00 -1.26 2.17 -2.24 1.18 0.00 0.00 175.17 175.02 2jxl h ASP 3 N 9.24 0.00 -0.19 0.27 2.03 -2.02 -2.05 116.42 123.69 2jxl h ASP 3 Ca 0.13 0.00 0.04 0.00 -0.73 0.00 0.00 57.03 56.47 2jxl h ASP 3 Cb 1.02 0.00 -0.01 0.00 -0.83 0.00 0.00 39.33 39.51 2jxl h ASP 3 CO 1.22 0.06 0.13 -0.29 -1.03 0.00 0.00 179.24 179.34 2jxl h ILE 4 N 0.00 0.95 0.00 4.15 2.10 -2.01 -1.03 117.51 121.67 2jxl h ILE 4 Ca -0.00 -0.03 -0.21 0.00 1.08 0.00 0.00 64.86 65.70 2jxl h ILE 4 Cb 0.19 0.86 -0.03 0.00 -1.09 0.00 0.00 36.82 36.75 2jxl h ILE 4 CO 0.01 0.02 -1.04 1.88 -1.08 0.00 0.00 178.15 177.94 2jxl h TYR 5 N 0.08 0.00 -0.49 2.19 0.05 -1.75 -3.30 116.97 113.75 2jxl h TYR 5 Ca 0.09 0.00 -0.00 0.00 0.05 0.00 0.00 58.73 58.87 2jxl h TYR 5 Cb 0.24 0.00 -0.02 0.00 1.01 0.00 0.00 36.73 37.95 2jxl h TYR 5 CO -0.00 0.99 0.30 0.87 -1.05 0.00 0.00 178.16 179.27 2jxl h LYS 6 N 0.00 0.66 0.00 4.88 6.56 -1.23 -1.09 116.57 126.34 2jxl h LYS 6 Ca -0.03 -0.05 0.00 0.00 -1.06 0.00 0.00 60.65 59.51 2jxl h LYS 6 Cb 1.78 -0.14 0.00 0.00 -0.57 0.00 0.00 32.23 33.30 2jxl h LYS 6 CO 0.12 0.47 0.00 0.00 -2.06 0.00 0.00 179.45 177.98 2jxl n ALA 7 N -2.25 1.49 -0.06 3.86 0.00 -1.08 -2.56 120.51 119.92 2jxl n ALA 7 Ca 0.02 0.11 -0.15 0.00 0.00 0.00 0.00 53.44 53.42 2jxl n ALA 7 Cb 0.05 -1.36 -0.13 0.00 0.00 0.00 0.00 19.45 18.00 2jxl n ALA 7 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2jxl h ALA 8 N 2.20 -0.01 -0.21 0.00 0.00 -1.29 -3.25 119.26 116.69 2jxl h ALA 8 Ca 0.00 -0.52 -0.04 0.00 0.00 0.00 0.00 54.91 54.35 2jxl h ALA 8 Cb 0.26 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.05 2jxl h ALA 8 CO 0.00 0.04 -0.04 -0.39 0.00 0.00 0.00 179.25 178.86 2jxl h VAL 9 N -0.93 1.16 0.00 0.00 -1.51 -1.30 -1.55 116.25 112.11 2jxl h VAL 9 Ca -0.02 -0.65 -0.02 0.00 -1.23 0.00 0.00 66.70 64.78 2jxl h VAL 9 Cb 1.07 1.05 -0.00 0.00 -2.13 0.00 0.00 31.29 31.28 2jxl h VAL 9 CO 0.02 0.21 -0.08 -0.33 -1.23 0.00 0.00 177.57 176.16 2jxl h GLU 10 N 0.31 0.00 0.00 5.19 5.08 -1.60 -1.63 114.58 121.93 2jxl h GLU 10 Ca 0.07 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.43 2jxl h GLU 10 Cb 0.28 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.53 2jxl h GLU 10 CO 0.01 0.08 -0.53 1.04 -1.00 0.00 0.00 179.01 178.61 2jxl n GLN 11 N -3.35 0.06 -0.98 2.33 1.13 -0.60 -4.93 117.38 111.04 2jxl n GLN 11 Ca -0.01 0.01 -0.29 0.00 -1.94 0.00 0.00 57.00 54.78 2jxl n GLN 11 Cb 0.26 -1.53 0.21 0.00 0.11 0.00 0.00 30.24 29.29 2jxl n GLN 11 CO 0.00 0.00 0.00 -0.51 -1.44 0.00 0.00 177.06 175.11 2jxl s LEU 12 N -3.22 1.11 0.48 1.08 1.43 -0.61 -5.05 118.68 113.89 2jxl s LEU 12 Ca 0.10 1.14 0.02 0.00 -1.03 0.00 0.00 54.13 54.36 2jxl s LEU 12 Cb 0.17 -3.15 0.01 0.00 0.03 0.00 0.00 46.19 43.26 2jxl s LEU 12 CO 0.70 -3.67 0.69 0.28 0.23 0.00 0.00 176.35 174.59 2jxl s THR 13 N -2.83 3.28 0.51 5.49 -1.32 -1.26 -4.96 115.64 114.55 2jxl s THR 13 Ca 0.67 -0.68 0.18 0.00 -1.21 0.00 0.00 61.69 60.66 2jxl s THR 13 Cb -0.19 -3.20 0.32 0.00 -1.51 0.00 0.00 72.50 67.92 2jxl s THR 13 CO 0.59 -0.13 2.08 -0.33 -2.21 0.00 0.00 174.62 174.62 2jxl h GLU 14 N 0.32 0.08 0.03 7.08 4.39 -1.98 -2.13 114.58 122.36 2jxl h GLU 14 Ca -0.44 -0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.26 2jxl h GLU 14 Cb 1.28 -0.02 0.00 0.00 -0.10 0.00 0.00 28.75 29.91 2jxl h GLU 14 CO 0.53 0.05 -0.02 0.93 -1.16 0.00 0.00 179.01 179.35 2jxl h GLU 15 N 0.08 -0.04 -0.23 2.33 5.08 -1.98 0.24 114.58 120.06 2jxl h GLU 15 Ca 0.12 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.48 2jxl h GLU 15 Cb 0.39 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.64 2jxl h GLU 15 CO -0.01 0.04 0.12 1.96 -1.00 0.00 0.00 179.01 180.12 2jxl h GLN 16 N -0.12 0.33 -0.30 2.33 1.08 -1.79 -1.65 115.11 114.99 2jxl h GLN 16 Ca -0.00 -0.04 -0.04 0.00 -1.45 0.00 0.00 58.65 57.11 2jxl h GLN 16 Cb 0.10 -0.06 -0.02 0.00 -0.05 0.00 0.00 27.48 27.46 2jxl h GLN 16 CO 0.01 0.31 -0.00 0.87 -0.95 0.00 0.00 178.83 179.06 2jxl h LYS 17 N 0.26 0.46 -0.56 1.46 1.79 -1.34 -1.98 116.57 116.66 2jxl h LYS 17 Ca 0.08 -0.09 -0.11 0.00 -2.18 0.00 0.00 60.65 58.35 2jxl h LYS 17 Cb 0.08 -0.07 -0.02 0.00 -1.58 0.00 0.00 32.23 30.64 2jxl h LYS 17 CO -0.01 0.49 -0.09 -0.91 -1.08 0.00 0.00 179.45 177.85 2jxl h ASN 18 N 0.44 1.04 -0.42 0.86 2.35 -0.11 -2.20 115.58 117.54 2jxl h ASN 18 Ca 0.10 -0.33 -0.13 0.00 -0.55 0.00 0.00 56.30 55.38 2jxl h ASN 18 Cb 0.30 -0.28 -0.01 0.00 0.05 0.00 0.00 38.32 38.37 2jxl h ASN 18 CO 0.01 1.13 -0.24 -0.33 -1.65 0.00 0.00 177.43 176.35 2jxl h GLU 19 N 0.93 0.94 -0.10 0.81 5.08 -0.91 -0.68 114.58 120.66 2jxl h GLU 19 Ca 0.15 -0.41 -0.06 0.00 -1.00 0.00 0.00 59.36 58.03 2jxl h GLU 19 Cb 0.66 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.87 2jxl h GLU 19 CO 0.05 1.07 -0.23 0.74 -1.00 0.00 0.00 179.01 179.64 2jxl h PHE 20 N 0.80 0.18 0.11 4.33 0.04 -1.25 0.40 116.94 121.55 2jxl h PHE 20 Ca 0.10 -0.03 -0.27 0.00 2.80 0.00 0.00 57.97 60.57 2jxl h PHE 20 Cb 0.81 -0.05 -0.00 0.00 2.20 0.00 0.00 35.95 38.91 2jxl h PHE 20 CO 0.05 0.39 -1.28 -0.22 -0.60 0.00 0.00 178.31 176.65 2jxl h LYS 21 N 0.15 0.24 0.30 1.51 3.64 -1.19 -2.97 116.57 118.25 2jxl h LYS 21 Ca 0.03 -0.41 -0.01 0.00 -1.27 0.00 0.00 60.65 58.99 2jxl h LYS 21 Cb 0.50 0.15 0.00 0.00 -0.41 0.00 0.00 32.23 32.47 2jxl h LYS 21 CO 0.03 1.17 -0.14 0.00 -2.27 0.00 0.00 179.45 178.24 2jxl h ALA 22 N 0.61 -0.40 -0.13 5.00 0.00 -0.85 -2.81 119.26 120.68 2jxl h ALA 22 Ca -0.15 -0.14 0.04 0.00 0.00 0.00 0.00 54.91 54.67 2jxl h ALA 22 Cb 1.96 0.16 -0.01 0.00 0.00 0.00 0.00 17.79 19.90 2jxl h ALA 22 CO 0.19 -0.40 0.17 0.00 0.00 0.00 0.00 179.25 179.20 2jxl h ALA 23 N -0.91 1.67 0.00 0.00 0.00 -1.09 0.64 119.26 119.56 2jxl h ALA 23 Ca -0.04 -0.00 -0.17 0.00 0.00 0.00 0.00 54.91 54.70 2jxl h ALA 23 Cb 0.40 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.18 2jxl h ALA 23 CO 0.07 -0.23 -0.79 0.35 0.00 0.00 0.00 179.25 178.65 2jxl h PHE 24 N 0.00 0.00 -0.57 0.00 3.57 -1.54 -3.14 116.94 115.26 2jxl h PHE 24 Ca 0.06 0.00 -0.09 0.00 3.53 0.00 0.00 57.97 61.47 2jxl h PHE 24 Cb 0.39 0.00 -0.02 0.00 2.79 0.00 0.00 35.95 39.11 2jxl h PHE 24 CO 0.00 0.79 0.00 0.22 -2.23 0.00 0.00 178.31 177.09 2jxl h ASP 25 N 0.00 0.99 -0.42 0.41 1.82 -0.59 -2.46 116.42 116.17 2jxl h ASP 25 Ca -0.01 -0.31 -0.08 0.00 -0.39 0.00 0.00 57.03 56.24 2jxl h ASP 25 Cb 1.42 -0.27 -0.02 0.00 0.68 0.00 0.00 39.33 41.15 2jxl h ASP 25 CO 0.10 1.06 -0.03 0.40 -1.61 0.00 0.00 179.24 179.16 2jxl h ILE 26 N 0.90 1.25 0.26 2.25 5.03 -1.56 0.26 117.51 125.91 2jxl h ILE 26 Ca 0.16 -1.08 -0.01 0.00 -0.12 0.00 0.00 64.86 63.81 2jxl h ILE 26 Cb 0.55 0.91 0.00 0.00 -3.03 0.00 0.00 36.82 35.24 2jxl h ILE 26 CO 0.03 0.38 -0.13 -0.26 -0.68 0.00 0.00 178.15 177.49 2jxl h PHE 27 N 0.77 -0.33 -0.08 1.37 -1.00 -1.47 -2.66 116.94 113.54 2jxl h PHE 27 Ca 0.14 -0.01 0.00 0.00 2.81 0.00 0.00 57.97 60.92 2jxl h PHE 27 Cb 0.51 0.11 0.00 0.00 3.61 0.00 0.00 35.95 40.18 2jxl h PHE 27 CO 0.03 -0.10 0.00 1.33 -1.61 0.00 0.00 178.31 177.95 2jxl n VAL 28 N -5.18 0.11 0.29 -0.55 0.24 -0.94 -3.81 118.33 108.48 2jxl n VAL 28 Ca -0.10 -0.17 0.17 0.00 -2.04 0.00 0.00 64.34 62.20 2jxl n VAL 28 Cb 0.21 0.04 0.89 0.00 -1.47 0.00 0.00 33.84 33.50 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 1.07 0.00 0.00 1.34 8.10 -0.10 -2.22 115.31 123.50 2jxl h LEU 29 Ca 0.00 0.00 -0.13 0.00 0.11 0.00 0.00 57.88 57.86 2jxl h LEU 29 Cb 0.23 0.00 -0.02 0.00 -0.44 0.00 0.00 40.66 40.43 2jxl h LEU 29 CO 0.00 0.05 -1.50 0.61 -4.11 0.00 0.00 178.44 173.49 2jxl n GLY 30 N -0.75 -1.20 3.75 0.17 0.00 -1.25 -4.94 105.19 100.97 2jxl n GLY 30 Ca -0.02 -0.21 -0.29 0.00 0.00 0.00 0.00 46.02 45.50 2jxl n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2jxl s ALA 31 N -3.04 1.51 -0.03 4.61 0.00 -0.84 -5.00 121.76 118.96 2jxl s ALA 31 Ca -0.04 -0.49 0.14 0.00 0.00 0.00 0.00 51.96 51.57 2jxl s ALA 31 Cb 0.09 -3.05 -0.21 0.00 0.00 0.00 0.00 23.12 19.95 2jxl s ALA 31 CO 0.82 -2.47 0.28 -1.91 0.00 0.00 0.00 175.76 172.48 2jxl n GLU 32 N -3.90 0.60 -0.68 0.00 2.13 -1.26 -4.44 120.64 113.09 2jxl n GLU 32 Ca 0.06 -0.11 0.03 0.00 0.66 0.00 0.00 57.16 57.80 2jxl n GLU 32 Cb 0.59 -1.34 0.28 0.00 0.27 0.00 0.00 31.44 31.24 2jxl n GLU 32 CO 0.00 0.00 0.00 -0.40 -0.41 0.00 0.00 177.13 176.32 2jxl n ASP 33 N -2.05 4.16 -3.96 4.31 5.68 -1.26 -4.95 116.55 118.48 2jxl n ASP 33 Ca -0.05 -3.16 -0.30 0.00 -0.50 0.00 0.00 54.79 50.78 2jxl n ASP 33 Cb 0.44 -0.62 0.01 0.00 -1.14 0.00 0.00 41.12 39.81 2jxl n ASP 33 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 2jxl n GLY 34 N -0.37 -0.45 3.26 6.12 0.00 -1.26 -4.96 105.19 107.53 2jxl n GLY 34 Ca 0.28 0.17 -0.16 0.00 0.00 0.00 0.00 46.02 46.32 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 -3.76 1.39 0.13 0.00 1.01 -1.24 -4.58 121.20 114.13 2jxl s ILE 36 Ca 0.39 -0.53 -0.17 0.00 0.00 0.00 0.00 60.65 60.34 2jxl s ILE 36 Cb 0.04 -1.31 -0.07 0.00 0.01 0.00 0.00 42.46 41.13 2jxl s ILE 36 CO 0.20 0.43 0.58 -0.94 0.00 0.00 0.00 174.94 175.20 2jxl s SER 37 N 1.40 6.95 0.55 3.58 1.04 -1.26 -3.19 113.70 122.76 2jxl s SER 37 Ca 0.02 1.20 0.31 0.00 0.48 0.00 0.00 55.95 57.95 2jxl s SER 37 Cb -0.13 -2.33 1.47 0.00 0.10 0.00 0.00 66.02 65.12 2jxl s SER 37 CO -0.07 0.16 1.89 0.00 0.98 0.00 0.00 173.24 176.20 2jxl h THR 38 N 3.09 0.52 0.28 2.02 1.03 -1.93 0.32 112.91 118.24 2jxl h THR 38 Ca -0.49 0.00 -0.01 0.00 -0.01 0.00 0.00 66.41 65.90 2jxl h THR 38 Cb 1.20 0.56 0.00 0.00 -1.07 0.00 0.00 68.15 68.85 2jxl h THR 38 CO 0.65 0.00 -0.13 0.50 -0.01 0.00 0.00 175.52 176.52 2jxl h LYS 39 N 0.00 -0.36 -0.02 0.00 3.64 -1.92 -2.81 116.57 115.09 2jxl h LYS 39 Ca 0.38 0.02 -0.14 0.00 -1.27 0.00 0.00 60.65 59.64 2jxl h LYS 39 Cb 1.61 0.08 -0.02 0.00 -0.41 0.00 0.00 32.23 33.49 2jxl h LYS 39 CO -0.00 -0.08 -0.64 0.93 -2.27 0.00 0.00 179.45 177.39 2jxl h GLU 40 N -0.64 0.10 -0.05 1.90 4.39 -1.59 -2.99 114.58 115.70 2jxl h GLU 40 Ca -0.04 -0.08 0.01 0.00 0.34 0.00 0.00 59.36 59.60 2jxl h GLU 40 Cb 0.45 0.01 -0.00 0.00 -0.10 0.00 0.00 28.75 29.11 2jxl h GLU 40 CO 0.06 0.71 0.05 1.25 -1.16 0.00 0.00 179.01 179.92 2jxl h LEU 41 N 0.07 0.00 -0.45 1.33 5.85 -0.39 -0.94 115.31 120.78 2jxl h LEU 41 Ca -0.01 0.00 -0.15 0.00 0.84 0.00 0.00 57.88 58.56 2jxl h LEU 41 Cb 1.15 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 42.16 2jxl h LEU 41 CO 0.09 0.00 -0.69 1.23 -0.34 0.00 0.00 178.44 178.73 2jxl h GLY 42 N 0.00 0.00 0.95 3.75 0.00 -1.34 -3.18 103.07 103.26 2jxl h GLY 42 Ca 0.02 0.00 -0.11 0.00 0.00 0.00 0.00 47.33 47.25 2jxl h GLY 42 CO -0.00 0.00 -0.23 0.50 0.00 0.00 0.00 176.54 176.81 2jxl h LYS 43 N 0.00 0.69 -0.02 4.80 1.57 -1.27 -2.99 116.57 119.35 2jxl h LYS 43 Ca -0.01 -0.33 -0.03 0.00 -1.87 0.00 0.00 60.65 58.41 2jxl h LYS 43 Cb 1.32 -0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.62 2jxl h LYS 43 CO 0.09 0.94 -0.11 0.28 -0.57 0.00 0.00 179.45 180.08 2jxl h VAL 44 N 0.44 1.09 -0.86 0.50 2.07 -1.56 -2.20 116.25 115.72 2jxl h VAL 44 Ca 0.06 -0.42 0.24 0.00 0.82 0.00 0.00 66.70 67.40 2jxl h VAL 44 Cb 0.78 1.19 -0.04 0.00 -1.52 0.00 0.00 31.29 31.70 2jxl h VAL 44 CO 0.06 0.12 0.61 0.24 0.02 0.00 0.00 177.57 178.62 2jxl h MET 45 N 0.03 0.07 -0.92 1.57 2.86 -1.50 0.15 114.93 117.18 2jxl h MET 45 Ca 0.01 -0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.63 2jxl h MET 45 Cb 0.21 -0.02 -0.04 0.00 0.06 0.00 0.00 31.60 31.81 2jxl h MET 45 CO 0.01 0.05 0.54 0.00 1.06 0.00 0.00 176.91 178.57 2jxl h ARG 46 N 0.07 1.27 0.00 1.72 2.47 -1.04 -1.78 114.38 117.09 2jxl h ARG 46 Ca 0.42 -0.13 -0.06 0.00 -1.26 0.00 0.00 59.98 58.95 2jxl h ARG 46 Cb 1.55 -0.26 -0.01 0.00 -1.65 0.00 0.00 29.97 29.61 2jxl h ARG 46 CO -0.04 0.90 -0.29 0.52 0.56 0.00 0.00 179.97 181.62 2jxl h MET 47 N 1.28 0.00 0.00 0.04 2.86 -0.87 -2.21 114.93 116.03 2jxl h MET 47 Ca 0.33 0.00 -0.06 0.00 -2.06 0.00 0.00 59.70 57.91 2jxl h MET 47 Cb -0.03 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.63 2jxl h MET 47 CO -0.06 0.29 -0.27 -0.07 1.06 0.00 0.00 176.91 177.87 2jxl h LEU 48 N 0.00 0.00 0.00 1.22 -0.00 -1.22 -3.46 115.31 111.85 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 0.54 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.20 2jxl h LEU 48 CO 0.04 0.27 0.00 0.61 -0.00 0.00 0.00 178.44 179.36 2jxl n GLY 49 N 0.08 1.25 3.18 0.83 0.00 -0.83 -5.12 105.19 104.58 2jxl n GLY 49 Ca -0.00 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 -0.31 0.86 -0.40 1.61 1.11 -0.96 -5.03 119.66 116.54 2jxl s GLN 50 Ca 0.00 -1.16 0.09 0.00 0.01 0.00 0.00 55.36 54.30 2jxl s GLN 50 Cb 0.00 -0.57 0.27 0.00 -1.01 0.00 0.00 33.01 31.70 2jxl s GLN 50 CO 0.00 0.09 0.59 -1.71 0.01 0.00 0.00 175.29 174.27 2jxl n ASN 51 N 0.58 0.57 -4.69 5.90 4.05 -1.26 -2.42 115.26 117.98 2jxl n ASN 51 Ca -0.16 -2.82 -0.29 0.00 0.45 0.00 0.00 54.58 51.76 2jxl n ASN 51 Cb 0.58 -0.64 0.16 0.00 1.23 0.00 0.00 39.78 41.11 2jxl n ASN 51 CO 0.00 0.00 0.00 -2.16 -3.05 0.00 0.00 177.26 172.05 2jxl s PRO 52 N -1.57 0.80 0.94 1.20 0.04 -1.26 -5.00 135.00 130.16 2jxl s PRO 52 Ca 0.37 0.66 -0.12 0.00 0.04 0.00 0.00 61.00 61.95 2jxl s PRO 52 Cb 0.21 -1.77 0.09 0.00 0.04 0.00 0.00 34.50 33.07 2jxl s PRO 52 CO -0.10 -2.51 0.74 0.25 0.04 0.00 0.00 177.00 175.42 2jxl n THR 53 N -4.05 0.00 -0.05 1.26 -2.24 -1.26 -4.94 114.28 103.00 2jxl n THR 53 Ca 0.06 -0.11 -0.13 0.00 -2.27 0.00 0.00 64.05 61.60 2jxl n THR 53 Cb 0.56 -0.79 -0.07 0.00 -2.10 0.00 0.00 70.33 67.93 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 -1.75 0.35 0.00 -0.78 0.13 -1.98 -3.12 132.00 124.86 2jxl h PRO 54 Ca -0.44 -0.18 -0.04 0.00 -0.87 0.00 0.00 66.00 64.47 2jxl h PRO 54 Cb 1.28 0.01 -0.01 0.00 0.13 0.00 0.00 31.00 32.41 2jxl h PRO 54 CO 0.38 0.73 -0.19 0.93 -0.23 0.00 0.00 178.00 179.62 2jxl h GLU 55 N -0.02 0.00 -0.67 0.86 5.08 -1.96 -2.43 114.58 115.44 2jxl h GLU 55 Ca 0.02 0.00 0.04 0.00 -1.00 0.00 0.00 59.36 58.43 2jxl h GLU 55 Cb 0.67 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.88 2jxl h GLU 55 CO 0.04 0.19 0.44 1.49 -1.00 0.00 0.00 179.01 180.17 2jxl h GLU 56 N 0.00 0.74 -0.04 2.33 4.57 -1.91 -2.65 114.58 117.63 2jxl h GLU 56 Ca -0.00 -0.04 0.04 0.00 -1.18 0.00 0.00 59.36 58.17 2jxl h GLU 56 Cb 0.36 -0.17 -0.06 0.00 -0.16 0.00 0.00 28.75 28.73 2jxl h GLU 56 CO 0.02 0.49 -0.33 -0.07 -1.18 0.00 0.00 179.01 177.94 2jxl h LEU 57 N 0.76 -1.02 -2.14 1.64 -0.00 -1.50 0.15 115.31 113.21 2jxl h LEU 57 Ca 0.28 0.14 -0.02 0.00 -0.00 0.00 0.00 57.88 58.28 2jxl h LEU 57 Cb 0.14 0.41 -0.00 0.00 -0.00 0.00 0.00 40.66 41.21 2jxl h LEU 57 CO -0.08 -0.39 -0.07 -0.61 -0.00 0.00 0.00 178.44 177.29 2jxl h GLN 58 N -0.46 0.00 0.35 1.13 5.75 -1.63 -2.68 115.11 117.57 2jxl h GLN 58 Ca 0.07 0.00 -0.02 0.00 -0.15 0.00 0.00 58.65 58.55 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 -0.30 0.07 -0.17 1.49 -2.65 0.00 0.00 178.83 177.27 2jxl h GLU 59 N 0.00 -0.46 0.00 1.69 4.22 -0.64 0.16 114.58 119.55 2jxl h GLU 59 Ca -0.00 0.03 -0.05 0.00 0.08 0.00 0.00 59.36 59.42 2jxl h GLU 59 Cb 0.20 0.10 -0.01 0.00 0.50 0.00 0.00 28.75 29.55 2jxl h GLU 59 CO 0.01 -0.30 -0.22 1.98 -2.18 0.00 0.00 179.01 178.30 2jxl h MET 60 N -0.47 0.00 0.00 1.92 4.05 -1.22 -2.47 114.93 116.73 2jxl h MET 60 Ca -0.05 0.00 -0.05 0.00 -0.28 0.00 0.00 59.70 59.32 2jxl h MET 60 Cb 0.37 0.00 -0.01 0.00 -0.80 0.00 0.00 31.60 31.16 2jxl h MET 60 CO 0.07 0.22 -0.26 0.82 0.23 0.00 0.00 176.91 178.00 2jxl h ILE 61 N 0.00 0.45 -0.06 1.77 2.04 -1.11 -3.15 117.51 117.45 2jxl h ILE 61 Ca -0.00 -1.59 -0.00 0.00 1.00 0.00 0.00 64.86 64.27 2jxl h ILE 61 Cb 0.60 2.18 -0.00 0.00 -0.74 0.00 0.00 36.82 38.86 2jxl h ILE 61 CO 0.03 0.25 0.02 -0.78 0.00 0.00 0.00 178.15 177.67 2jxl h ASP 62 N 0.00 0.09 0.99 1.72 1.82 -0.21 0.30 116.42 121.13 2jxl h ASP 62 Ca -0.00 -0.20 -0.03 0.00 -0.39 0.00 0.00 57.03 56.41 2jxl h ASP 62 Cb 1.16 -0.02 -0.00 0.00 0.68 0.00 0.00 39.33 41.15 2jxl h ASP 62 CO 0.03 0.27 -0.12 -0.33 -1.61 0.00 0.00 179.24 177.48 2jxl h GLU 63 N -0.10 0.00 0.00 0.28 5.08 -1.64 -3.25 114.58 114.95 2jxl h GLU 63 Ca 0.02 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.36 2jxl h GLU 63 Cb 0.21 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.46 2jxl h GLU 63 CO -0.00 0.12 -0.11 0.28 -1.00 0.00 0.00 179.01 178.30 2jxl h VAL 64 N 0.00 1.00 -1.08 3.13 2.07 -1.44 -3.33 116.25 116.60 2jxl h VAL 64 Ca -0.00 -1.78 -0.28 0.00 0.82 0.00 0.00 66.70 65.45 2jxl h VAL 64 Cb 0.65 1.92 -0.01 0.00 -1.52 0.00 0.00 31.29 32.33 2jxl h VAL 64 CO 0.02 0.34 0.88 -0.62 0.02 0.00 0.00 177.57 178.20 2jxl s ASP 65 N -6.00 4.51 0.20 0.57 -1.08 0.10 -4.78 116.67 110.20 2jxl s ASP 65 Ca -0.13 0.28 -0.04 0.00 -0.52 0.00 0.00 52.55 52.15 2jxl s ASP 65 Cb -0.01 -2.53 0.14 0.00 -1.46 0.00 0.00 42.92 39.06 2jxl s ASP 65 CO 0.41 -3.12 1.55 1.05 0.52 0.00 0.00 175.17 175.59 2jxl h GLU 66 N 14.97 0.65 -0.00 4.34 4.11 -1.83 -3.01 114.58 133.81 2jxl h GLU 66 Ca -0.10 -0.34 0.00 0.00 0.07 0.00 0.00 59.36 58.99 2jxl h GLU 66 Cb 1.11 0.01 0.00 0.00 0.50 0.00 0.00 28.75 30.37 2jxl h GLU 66 CO 1.13 0.95 -0.60 -0.40 0.07 0.00 0.00 179.01 180.16 2jxl n ASP 67 N -4.03 1.04 -3.50 3.06 5.68 -1.26 -4.98 116.55 112.56 2jxl n ASP 67 Ca -0.02 -0.84 -0.19 0.00 -0.50 0.00 0.00 54.79 53.24 2jxl n ASP 67 Cb 0.53 0.49 0.08 0.00 -1.14 0.00 0.00 41.12 41.09 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 1.45 -0.38 0.03 6.12 0.00 -1.14 -4.87 105.19 106.40 2jxl n GLY 68 Ca 0.07 0.13 0.09 0.00 0.00 0.00 0.00 46.02 46.31 2jxl n GLY 68 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2jxl n SER 69 N -3.10 0.14 0.00 1.61 7.64 -1.26 -4.86 113.62 113.80 2jxl n SER 69 Ca -0.24 0.53 0.00 0.00 1.01 0.00 0.00 58.87 60.17 2jxl n SER 69 Cb 0.65 -0.56 0.00 0.00 -1.01 0.00 0.00 64.21 63.29 2jxl n SER 69 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2jxl n GLY 70 N 0.23 2.57 3.48 0.23 0.00 -1.26 -5.04 105.19 105.40 2jxl n GLY 70 Ca 0.04 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.95 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 -2.61 0.00 -0.24 2.61 -4.23 -1.26 -4.63 115.64 105.28 2jxl s THR 71 Ca 0.00 -1.58 -0.14 0.00 -1.18 0.00 0.00 61.69 58.79 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 0.34 -0.69 -0.54 0.00 0.00 174.62 173.73 2jxl s VAL 72 N -3.82 5.22 0.61 2.29 1.01 -1.19 -4.88 120.40 119.64 2jxl s VAL 72 Ca 0.28 0.55 0.06 0.00 0.00 0.00 0.00 61.98 62.86 2jxl s VAL 72 Cb 0.01 -3.67 0.10 0.00 0.00 0.00 0.00 36.38 32.82 2jxl s VAL 72 CO 0.12 0.23 0.85 -0.62 0.00 0.00 0.00 175.10 175.68 2jxl s ASP 73 N 1.28 4.89 0.45 3.32 2.15 -1.26 -3.72 116.67 123.77 2jxl s ASP 73 Ca 0.15 -0.67 0.15 0.00 0.43 0.00 0.00 52.55 52.61 2jxl s ASP 73 Cb -0.15 0.14 1.08 0.00 -0.30 0.00 0.00 42.92 43.69 2jxl s ASP 73 CO 0.08 -1.48 1.99 0.15 -0.17 0.00 0.00 175.17 175.75 2jxl h PHE 74 N -0.03 0.37 0.45 -5.34 3.57 -1.98 0.48 116.94 114.46 2jxl h PHE 74 Ca -0.32 0.01 -0.02 0.00 3.53 0.00 0.00 57.97 61.16 2jxl h PHE 74 Cb 1.28 -0.12 0.00 0.00 2.79 0.00 0.00 35.95 39.91 2jxl h PHE 74 CO 0.23 0.18 -0.22 -0.44 -2.23 0.00 0.00 178.31 175.82 2jxl h ASP 75 N 0.35 -0.52 -0.12 0.41 3.32 -2.00 -1.61 116.42 116.25 2jxl h ASP 75 Ca 0.25 0.02 -0.01 0.00 0.02 0.00 0.00 57.03 57.31 2jxl h ASP 75 Cb 0.54 0.13 -0.01 0.00 0.22 0.00 0.00 39.33 40.22 2jxl h ASP 75 CO -0.06 -0.12 0.06 -0.33 -1.72 0.00 0.00 179.24 177.07 2jxl h GLU 76 N -1.11 0.20 -0.00 3.56 5.08 -1.87 -2.62 114.58 117.82 2jxl h GLU 76 Ca -0.06 -0.02 -0.00 0.00 -1.00 0.00 0.00 59.36 58.28 2jxl h GLU 76 Cb 0.47 -0.04 -0.00 0.00 0.50 0.00 0.00 28.75 29.67 2jxl h GLU 76 CO 0.10 0.17 -0.00 2.35 -1.00 0.00 0.00 179.01 180.63 2jxl h TRP 77 N 0.21 0.01 -0.11 4.33 7.01 -0.09 -1.70 115.95 125.59 2jxl h TRP 77 Ca 0.05 -0.00 0.04 0.00 2.11 0.00 0.00 58.89 61.10 2jxl h TRP 77 Cb 0.05 -0.00 -0.05 0.00 -2.10 0.00 0.00 29.16 27.05 2jxl h TRP 77 CO 0.00 0.39 -0.23 1.25 -2.79 0.00 0.00 178.44 177.06 2jxl h LEU 78 N -0.38 -0.72 -1.96 0.65 6.46 -0.94 -0.41 115.31 118.03 2jxl h LEU 78 Ca 0.00 0.11 -0.02 0.00 -0.12 0.00 0.00 57.88 57.86 2jxl h LEU 78 Cb 0.39 0.32 -0.00 0.00 -0.73 0.00 0.00 40.66 40.63 2jxl h LEU 78 CO 0.00 -0.29 -0.09 -0.37 -0.62 0.00 0.00 178.44 177.07 2jxl h VAL 79 N -0.30 0.85 -0.49 1.05 -1.51 -1.52 -2.64 116.25 111.69 2jxl h VAL 79 Ca 0.10 -0.34 0.07 0.00 -1.23 0.00 0.00 66.70 65.30 2jxl h VAL 79 Cb 0.44 1.19 -0.06 0.00 -2.13 0.00 0.00 31.29 30.74 2jxl h VAL 79 CO -0.29 0.09 0.16 -0.03 -1.23 0.00 0.00 177.57 176.27 2jxl h MET 80 N 0.00 0.32 -0.31 5.19 -1.53 -0.09 -1.47 114.93 117.04 2jxl h MET 80 Ca -0.00 -0.02 -0.10 0.00 -3.44 0.00 0.00 59.70 56.14 2jxl h MET 80 Cb 0.19 -0.07 -0.01 0.00 -0.55 0.00 0.00 31.60 31.15 2jxl h MET 80 CO 0.01 0.21 -0.23 1.98 0.14 0.00 0.00 176.91 179.03 2jxl h MET 81 N 0.33 0.59 -0.69 0.39 -1.53 -1.32 -2.84 114.93 109.86 2jxl h MET 81 Ca 0.24 -0.22 0.06 0.00 -3.44 0.00 0.00 59.70 56.34 2jxl h MET 81 Cb 0.26 -0.04 -0.04 0.00 -0.55 0.00 0.00 31.60 31.23 2jxl h MET 81 CO -0.25 0.77 0.46 0.00 0.14 0.00 0.00 176.91 178.02 2jxl h ALA 82 N 1.24 1.72 0.00 0.39 0.00 -1.22 0.07 119.26 121.46 2jxl h ALA 82 Ca 0.08 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 2jxl h ALA 82 Cb 0.67 -0.19 -0.00 0.00 0.00 0.00 0.00 17.79 18.27 2jxl h ALA 82 CO 0.05 0.17 -0.05 0.07 0.00 0.00 0.00 179.25 179.49 2jxl h ARG 83 N 0.72 0.00 0.00 0.00 0.11 -1.16 -0.70 114.38 113.35 2jxl h ARG 83 Ca 0.30 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.38 2jxl h ARG 83 Cb 0.25 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.33 2jxl h ARG 83 CO -0.09 0.05 0.00 0.00 0.10 0.00 0.00 179.97 180.02 2jxl h MET 85 N 0.00 0.00 -6.86 0.00 -0.00 -1.20 -3.47 114.93 103.39 2jxl h MET 85 Ca 0.00 0.00 -0.55 0.00 -0.00 0.00 0.00 59.70 59.15 2jxl h MET 85 Cb 0.46 0.00 -0.18 0.00 -0.00 0.00 0.00 31.60 31.88 2jxl h MET 85 CO 0.00 0.70 -0.86 1.63 -0.00 0.00 0.00 176.91 178.37 2jxl n LYS 86 N -3.27 -0.92 0.08 -0.10 4.01 -0.95 -4.80 118.16 112.22 2jxl n LYS 86 Ca 0.01 0.08 -0.05 0.00 -0.51 0.00 0.00 58.31 57.83 2jxl n LYS 86 Cb 0.82 -3.12 0.12 0.00 -0.51 0.00 0.00 35.03 32.33 2jxl n LYS 86 CO 0.00 0.00 0.00 0.22 -1.11 0.00 0.00 177.40 176.51 2jxl h ASP 87 N -1.50 0.27 -5.77 4.39 1.82 -1.89 -3.47 116.42 110.27 2jxl h ASP 87 Ca -0.59 -0.16 -0.38 0.00 -0.39 0.00 0.00 57.03 55.51 2jxl h ASP 87 Cb 1.24 -0.08 0.15 0.00 0.68 0.00 0.00 39.33 41.32 2jxl h ASP 87 CO 0.62 0.82 -0.69 -0.67 -1.61 0.00 0.00 179.24 177.71 2jxl n ASP 88 N -3.86 -5.46 -0.26 2.28 2.03 -1.26 -5.21 116.55 104.80 2jxl n ASP 88 Ca -0.02 -0.55 0.15 0.00 0.52 0.00 0.00 54.79 54.88 2jxl n ASP 88 Cb 0.62 -5.02 0.72 0.00 -0.72 0.00 0.00 41.12 36.72 2jxl n ASP 88 CO 0.00 0.00 0.00 -0.24 -1.92 0.00 0.00 177.20 175.04