#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jxl n ASP 2 N 0.00 2.01 0.27 7.83 8.00 -1.26 -4.78 116.55 128.63 2jxl n ASP 2 Ca 0.00 -0.08 0.14 0.00 0.71 0.00 0.00 54.79 55.55 2jxl n ASP 2 Cb 0.00 -1.39 0.79 0.00 -0.02 0.00 0.00 41.12 40.51 2jxl n ASP 2 CO 0.00 0.00 0.00 -2.24 -0.39 0.00 0.00 177.20 174.57 2jxl h ASP 3 N 16.00 0.00 -0.20 -2.24 3.04 -2.06 -2.03 116.42 128.93 2jxl h ASP 3 Ca -0.23 0.00 -0.01 0.00 -3.24 0.00 0.00 57.03 53.55 2jxl h ASP 3 Cb 1.29 0.00 -0.01 0.00 -1.04 0.00 0.00 39.33 39.56 2jxl h ASP 3 CO 1.15 0.08 0.12 -0.29 -2.04 0.00 0.00 179.24 178.25 2jxl h ILE 4 N 0.00 1.08 0.08 4.15 2.10 -2.01 -2.01 117.51 120.90 2jxl h ILE 4 Ca -0.00 -0.21 -0.30 0.00 1.08 0.00 0.00 64.86 65.44 2jxl h ILE 4 Cb 0.22 0.78 -0.02 0.00 -1.09 0.00 0.00 36.82 36.71 2jxl h ILE 4 CO 0.01 0.09 -1.54 1.88 -1.08 0.00 0.00 178.15 177.51 2jxl h TYR 5 N 0.31 0.32 -0.21 2.19 -1.99 -1.76 -3.33 116.97 112.50 2jxl h TYR 5 Ca 0.08 -0.23 -0.02 0.00 2.00 0.00 0.00 58.73 60.56 2jxl h TYR 5 Cb 0.02 -0.01 -0.01 0.00 2.00 0.00 0.00 36.73 38.73 2jxl h TYR 5 CO 0.00 1.30 0.05 0.87 -0.00 0.00 0.00 178.16 180.38 2jxl h LYS 6 N 0.05 0.30 -0.17 4.88 1.79 -1.24 -1.76 116.57 120.41 2jxl h LYS 6 Ca -0.24 -0.04 -0.08 0.00 -2.18 0.00 0.00 60.65 58.12 2jxl h LYS 6 Cb 1.99 -0.06 -0.01 0.00 -1.58 0.00 0.00 32.23 32.57 2jxl h LYS 6 CO 0.14 0.28 -0.25 0.00 -1.08 0.00 0.00 179.45 178.54 2jxl h ALA 7 N 1.77 1.26 -0.27 3.86 0.00 -1.48 -0.44 119.26 123.95 2jxl h ALA 7 Ca 0.07 -0.31 -0.09 0.00 0.00 0.00 0.00 54.91 54.58 2jxl h ALA 7 Cb 0.12 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 2jxl h ALA 7 CO -0.00 0.49 -0.19 0.00 0.00 0.00 0.00 179.25 179.55 2jxl h ALA 8 N 1.46 0.39 0.00 0.00 0.00 -1.45 -2.57 119.26 117.09 2jxl h ALA 8 Ca 0.05 -0.35 -0.11 0.00 0.00 0.00 0.00 54.91 54.49 2jxl h ALA 8 Cb 0.60 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.28 2jxl h ALA 8 CO 0.04 0.32 -0.53 -0.39 0.00 0.00 0.00 179.25 178.69 2jxl h VAL 9 N 0.34 1.15 0.00 0.00 -1.51 -1.36 -3.03 116.25 111.84 2jxl h VAL 9 Ca 0.05 -1.98 -0.10 0.00 -1.23 0.00 0.00 66.70 63.44 2jxl h VAL 9 Cb 0.73 2.14 -0.01 0.00 -2.13 0.00 0.00 31.29 32.02 2jxl h VAL 9 CO 0.05 0.52 -0.48 -0.33 -1.23 0.00 0.00 177.57 176.10 2jxl h GLU 10 N 0.00 0.00 -0.34 5.19 5.08 -0.99 -2.56 114.58 120.95 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 1.10 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.35 2jxl h GLU 10 CO 0.07 0.48 0.00 0.00 -1.00 0.00 0.00 179.01 178.56 2jxl n GLN 11 N -3.78 1.78 -1.33 2.33 10.64 -0.98 -4.91 117.38 121.13 2jxl n GLN 11 Ca -0.01 -1.17 -0.30 0.00 -1.83 0.00 0.00 57.00 53.69 2jxl n GLN 11 Cb 0.53 -1.27 0.23 0.00 -0.86 0.00 0.00 30.24 28.87 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 -1.01 1.24 0.13 2.61 1.43 -0.97 -5.06 118.68 117.05 2jxl s LEU 12 Ca 0.22 0.47 0.03 0.00 -1.03 0.00 0.00 54.13 53.82 2jxl s LEU 12 Cb 0.11 -2.25 -0.04 0.00 0.03 0.00 0.00 46.19 44.04 2jxl s LEU 12 CO 0.14 -3.80 0.22 0.28 0.23 0.00 0.00 176.35 173.42 2jxl s THR 13 N -3.28 5.07 0.46 5.49 -1.32 -1.26 -4.99 115.64 115.82 2jxl s THR 13 Ca 0.72 -0.74 0.22 0.00 -1.21 0.00 0.00 61.69 60.69 2jxl s THR 13 Cb -0.07 -3.57 0.41 0.00 -1.51 0.00 0.00 72.50 67.76 2jxl s THR 13 CO 0.55 -0.04 1.88 -0.33 -2.21 0.00 0.00 174.62 174.47 2jxl h GLU 14 N 2.45 0.24 -0.66 7.08 5.08 -1.99 0.14 114.58 126.93 2jxl h GLU 14 Ca -0.48 -0.01 -0.07 0.00 -1.00 0.00 0.00 59.36 57.80 2jxl h GLU 14 Cb 1.19 -0.05 -0.03 0.00 0.50 0.00 0.00 28.75 30.36 2jxl h GLU 14 CO 0.68 0.16 0.12 0.93 -1.00 0.00 0.00 179.01 179.90 2jxl h GLU 15 N 0.25 1.07 0.54 2.33 5.08 -1.98 -0.94 114.58 120.93 2jxl h GLU 15 Ca 0.44 -0.27 -0.03 0.00 -1.00 0.00 0.00 59.36 58.50 2jxl h GLU 15 Cb 1.33 -0.13 0.01 0.00 0.50 0.00 0.00 28.75 30.45 2jxl h GLU 15 CO -0.11 0.97 -0.26 1.96 -1.00 0.00 0.00 179.01 180.57 2jxl h GLN 16 N 1.01 -0.70 -0.89 2.33 1.08 -1.11 0.81 115.11 117.63 2jxl h GLN 16 Ca 0.20 0.05 0.03 0.00 -1.45 0.00 0.00 58.65 57.48 2jxl h GLN 16 Cb 0.42 0.16 -0.05 0.00 -0.05 0.00 0.00 27.48 27.96 2jxl h GLN 16 CO 0.01 -0.42 0.59 0.87 -0.95 0.00 0.00 178.83 178.93 2jxl h LYS 17 N -0.84 1.10 -0.51 1.46 6.56 -1.48 -0.07 116.57 122.80 2jxl h LYS 17 Ca -0.07 -0.07 -0.10 0.00 -1.06 0.00 0.00 60.65 59.35 2jxl h LYS 17 Cb 0.60 -0.25 -0.02 0.00 -0.57 0.00 0.00 32.23 32.00 2jxl h LYS 17 CO 0.12 0.73 -0.08 -0.91 -2.06 0.00 0.00 179.45 177.24 2jxl h ASN 18 N 1.13 0.91 -0.31 0.86 2.35 -1.02 -0.66 115.58 118.84 2jxl h ASN 18 Ca 0.35 -0.28 -0.12 0.00 -0.55 0.00 0.00 56.30 55.70 2jxl h ASN 18 Cb -0.00 -0.25 -0.01 0.00 0.05 0.00 0.00 38.32 38.11 2jxl h ASN 18 CO -0.10 1.02 -0.29 -0.33 -1.65 0.00 0.00 177.43 176.08 2jxl h GLU 19 N 0.83 0.74 0.20 0.81 5.08 -0.06 -2.45 114.58 119.73 2jxl h GLU 19 Ca 0.14 -0.39 -0.01 0.00 -1.00 0.00 0.00 59.36 58.10 2jxl h GLU 19 Cb 0.61 0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.87 2jxl h GLU 19 CO 0.04 1.01 -0.10 0.74 -1.00 0.00 0.00 179.01 179.70 2jxl h PHE 20 N 0.50 -0.25 -0.44 4.33 0.04 -0.93 0.20 116.94 120.39 2jxl h PHE 20 Ca 0.05 -0.01 0.12 0.00 2.80 0.00 0.00 57.97 60.94 2jxl h PHE 20 Cb 0.86 0.08 -0.02 0.00 2.20 0.00 0.00 35.95 39.08 2jxl h PHE 20 CO 0.07 0.05 0.31 -0.22 -0.60 0.00 0.00 178.31 177.93 2jxl h LYS 21 N -0.55 0.02 0.00 1.51 3.64 -1.18 0.27 116.57 120.28 2jxl h LYS 21 Ca -0.03 -0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.35 2jxl h LYS 21 Cb 0.41 -0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.23 2jxl h LYS 21 CO 0.04 0.02 -0.05 0.00 -2.27 0.00 0.00 179.45 177.19 2jxl h ALA 22 N 1.78 0.00 -0.46 5.00 0.00 -1.22 -3.20 119.26 121.16 2jxl h ALA 22 Ca 0.21 -0.06 0.13 0.00 0.00 0.00 0.00 54.91 55.20 2jxl h ALA 22 Cb 0.80 0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.63 2jxl h ALA 22 CO -0.01 0.05 0.39 0.00 0.00 0.00 0.00 179.25 179.69 2jxl h ALA 23 N -1.15 2.30 -0.37 0.00 0.00 -0.45 0.52 119.26 120.12 2jxl h ALA 23 Ca 0.00 -0.02 -0.14 0.00 0.00 0.00 0.00 54.91 54.75 2jxl h ALA 23 Cb 0.05 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 2jxl h ALA 23 CO 0.00 -0.63 -0.33 0.35 0.00 0.00 0.00 179.25 178.64 2jxl h PHE 24 N 0.00 0.98 -0.74 0.00 3.57 -0.59 -2.73 116.94 117.43 2jxl h PHE 24 Ca 0.22 -0.27 0.03 0.00 3.53 0.00 0.00 57.97 61.48 2jxl h PHE 24 Cb 1.01 -0.22 -0.04 0.00 2.79 0.00 0.00 35.95 39.49 2jxl h PHE 24 CO 0.00 1.04 0.47 0.22 -2.23 0.00 0.00 178.31 177.81 2jxl h ASP 25 N 0.70 0.78 -0.41 0.41 3.58 -0.88 -1.36 116.42 119.23 2jxl h ASP 25 Ca 0.07 -0.00 -0.09 0.00 0.42 0.00 0.00 57.03 57.43 2jxl h ASP 25 Cb 0.88 -0.17 -0.02 0.00 1.72 0.00 0.00 39.33 41.74 2jxl h ASP 25 CO 0.08 0.54 -0.06 0.40 -2.88 0.00 0.00 179.24 177.32 2jxl h ILE 26 N 0.92 1.26 0.24 2.25 5.03 -1.46 0.28 117.51 126.03 2jxl h ILE 26 Ca 0.29 -1.13 -0.01 0.00 -0.12 0.00 0.00 64.86 63.89 2jxl h ILE 26 Cb -0.00 0.95 0.00 0.00 -3.03 0.00 0.00 36.82 34.74 2jxl h ILE 26 CO -0.10 0.39 -0.12 -0.26 -0.68 0.00 0.00 178.15 177.39 2jxl h PHE 27 N 0.77 -0.30 -0.09 1.37 -1.00 -1.09 -2.69 116.94 113.91 2jxl h PHE 27 Ca 0.14 -0.01 0.00 0.00 2.81 0.00 0.00 57.97 60.91 2jxl h PHE 27 Cb 0.55 0.10 0.00 0.00 3.61 0.00 0.00 35.95 40.21 2jxl h PHE 27 CO 0.03 -0.07 0.00 1.33 -1.61 0.00 0.00 178.31 177.99 2jxl n VAL 28 N -5.16 0.11 0.32 -0.55 0.24 -0.57 -3.83 118.33 108.88 2jxl n VAL 28 Ca -0.09 -0.18 0.20 0.00 -2.04 0.00 0.00 64.34 62.23 2jxl n VAL 28 Cb 0.20 0.05 1.03 0.00 -1.47 0.00 0.00 33.84 33.65 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 1.12 0.00 0.00 1.34 8.10 -0.08 -1.72 115.31 124.07 2jxl h LEU 29 Ca 0.00 0.00 -0.07 0.00 0.11 0.00 0.00 57.88 57.92 2jxl h LEU 29 Cb 0.25 0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 40.45 2jxl h LEU 29 CO 0.00 0.01 -1.22 0.61 -4.11 0.00 0.00 178.44 173.73 2jxl n GLY 30 N -0.75 -1.34 3.14 0.17 0.00 -1.25 -4.93 105.19 100.23 2jxl n GLY 30 Ca -0.02 -0.19 -0.26 0.00 0.00 0.00 0.00 46.02 45.55 2jxl n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2jxl n ALA 31 N -2.28 -2.32 -0.09 4.61 0.00 -0.65 -5.04 120.51 114.75 2jxl n ALA 31 Ca -0.04 -1.44 -0.15 0.00 0.00 0.00 0.00 53.44 51.81 2jxl n ALA 31 Cb 0.68 -0.09 -0.07 0.00 0.00 0.00 0.00 19.45 19.97 2jxl n ALA 31 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 2jxl n GLU 32 N -4.01 0.40 -0.00 0.00 0.28 -1.26 -4.69 120.64 111.36 2jxl n GLU 32 Ca 0.14 0.12 -0.13 0.00 -0.16 0.00 0.00 57.16 57.13 2jxl n GLU 32 Cb 0.50 -1.26 -0.14 0.00 1.43 0.00 0.00 31.44 31.98 2jxl n GLU 32 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 177.13 176.53 2jxl h ASP 33 N -0.25 0.14 0.00 -1.84 3.32 -1.96 -3.49 116.42 112.34 2jxl h ASP 33 Ca -0.41 -0.30 0.00 0.00 0.02 0.00 0.00 57.03 56.35 2jxl h ASP 33 Cb 1.51 -0.05 0.00 0.00 0.22 0.00 0.00 39.33 41.01 2jxl h ASP 33 CO -0.14 1.26 0.00 0.61 -1.72 0.00 0.00 179.24 179.25 2jxl n GLY 34 N 1.67 0.61 3.40 2.75 0.00 -1.26 -5.16 105.19 107.20 2jxl n GLY 34 Ca -0.20 -0.66 -0.14 0.00 0.00 0.00 0.00 46.02 45.02 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 -3.58 0.50 0.20 0.00 1.01 -0.92 -4.68 121.20 113.73 2jxl s ILE 36 Ca 0.33 -0.47 -0.14 0.00 0.00 0.00 0.00 60.65 60.37 2jxl s ILE 36 Cb 0.02 -0.97 -0.07 0.00 0.01 0.00 0.00 42.46 41.45 2jxl s ILE 36 CO 0.17 -0.15 0.59 -0.94 0.00 0.00 0.00 174.94 174.61 2jxl s SER 37 N 1.88 6.80 0.53 3.58 1.04 -1.26 -0.37 113.70 125.89 2jxl s SER 37 Ca -0.00 1.10 0.31 0.00 0.48 0.00 0.00 55.95 57.84 2jxl s SER 37 Cb -0.16 -2.30 1.46 0.00 0.10 0.00 0.00 66.02 65.12 2jxl s SER 37 CO -0.08 0.02 1.88 0.00 0.98 0.00 0.00 173.24 176.04 2jxl h THR 38 N 2.50 0.55 -0.26 2.02 1.03 -1.93 0.29 112.91 117.12 2jxl h THR 38 Ca -0.48 -0.01 -0.01 0.00 -0.01 0.00 0.00 66.41 65.90 2jxl h THR 38 Cb 1.18 0.53 -0.01 0.00 -1.07 0.00 0.00 68.15 68.78 2jxl h THR 38 CO 0.66 0.00 0.10 0.07 -0.01 0.00 0.00 175.52 176.35 2jxl h LYS 39 N 0.03 0.38 0.18 0.00 2.10 -1.95 -2.56 116.57 114.76 2jxl h LYS 39 Ca 0.43 -0.07 -0.32 0.00 -2.00 0.00 0.00 60.65 58.70 2jxl h LYS 39 Cb 1.69 -0.06 0.03 0.00 -0.90 0.00 0.00 32.23 33.00 2jxl h LYS 39 CO -0.02 0.42 -1.36 0.93 -2.00 0.00 0.00 179.45 177.42 2jxl h GLU 40 N 0.26 0.60 -0.57 0.07 4.39 -1.32 -3.25 114.58 114.76 2jxl h GLU 40 Ca 0.09 -0.89 0.17 0.00 0.34 0.00 0.00 59.36 59.06 2jxl h GLU 40 Cb 0.18 0.31 -0.02 0.00 -0.10 0.00 0.00 28.75 29.12 2jxl h GLU 40 CO -0.01 1.42 0.48 1.25 -1.16 0.00 0.00 179.01 180.98 2jxl h LEU 41 N 0.22 0.00 -1.67 1.33 5.85 -0.52 0.31 115.31 120.84 2jxl h LEU 41 Ca -0.22 0.00 0.09 0.00 0.84 0.00 0.00 57.88 58.58 2jxl h LEU 41 Cb 2.04 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 43.04 2jxl h LEU 41 CO 0.26 0.00 0.37 1.23 -0.34 0.00 0.00 178.44 179.96 2jxl h GLY 42 N 0.00 0.52 0.54 3.75 0.00 -1.48 -2.46 103.07 103.93 2jxl h GLY 42 Ca 0.27 -0.16 -0.01 0.00 0.00 0.00 0.00 47.33 47.43 2jxl h GLY 42 CO -0.00 0.10 -0.09 0.50 0.00 0.00 0.00 176.54 177.05 2jxl h LYS 43 N 0.39 -0.25 -0.47 4.80 1.57 -1.13 -3.03 116.57 118.45 2jxl h LYS 43 Ca 0.25 0.02 0.14 0.00 -1.87 0.00 0.00 60.65 59.18 2jxl h LYS 43 Cb 0.48 0.06 -0.02 0.00 0.08 0.00 0.00 32.23 32.83 2jxl h LYS 43 CO -0.06 0.13 0.48 0.28 -0.57 0.00 0.00 179.45 179.70 2jxl h VAL 44 N -0.73 0.39 -0.31 0.50 2.07 -1.54 0.10 116.25 116.73 2jxl h VAL 44 Ca -0.03 0.00 -0.12 0.00 0.82 0.00 0.00 66.70 67.37 2jxl h VAL 44 Cb 0.50 0.62 -0.01 0.00 -1.52 0.00 0.00 31.29 30.89 2jxl h VAL 44 CO 0.04 0.00 -0.28 0.24 0.02 0.00 0.00 177.57 177.59 2jxl h MET 45 N 0.00 0.74 0.00 1.57 2.86 -1.33 -2.69 114.93 116.08 2jxl h MET 45 Ca 0.22 -0.38 -0.09 0.00 -2.06 0.00 0.00 59.70 57.39 2jxl h MET 45 Cb 1.17 0.01 -0.01 0.00 0.06 0.00 0.00 31.60 32.83 2jxl h MET 45 CO -0.00 1.00 -0.43 0.07 1.06 0.00 0.00 176.91 178.60 2jxl h ARG 46 N 0.49 0.00 -0.10 1.72 -0.00 -0.26 -0.91 114.38 115.33 2jxl h ARG 46 Ca 0.05 0.00 -0.13 0.00 -0.00 0.00 0.00 59.98 59.90 2jxl h ARG 46 Cb 0.86 0.00 -0.01 0.00 -0.00 0.00 0.00 29.97 30.81 2jxl h ARG 46 CO 0.07 0.43 -0.51 0.00 -0.00 0.00 0.00 179.97 179.97 2jxl h MET 47 N 0.00 0.26 0.00 0.08 -0.00 -1.29 -2.86 114.93 111.12 2jxl h MET 47 Ca -0.00 -0.15 -0.06 0.00 -0.00 0.00 0.00 59.70 59.49 2jxl h MET 47 Cb 0.81 0.01 -0.01 0.00 -0.00 0.00 0.00 31.60 32.42 2jxl h MET 47 CO 0.06 0.71 -0.27 -0.07 -0.00 0.00 0.00 176.91 177.34 2jxl h LEU 48 N 0.21 0.00 0.00 -0.10 3.38 -1.23 -3.47 115.31 114.10 2jxl h LEU 48 Ca 0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.98 2jxl h LEU 48 Cb 0.97 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.72 2jxl h LEU 48 CO 0.08 0.27 0.00 0.61 0.09 0.00 0.00 178.44 179.49 2jxl n GLY 49 N 0.68 1.56 3.27 0.83 0.00 -1.08 -5.12 105.19 105.34 2jxl n GLY 49 Ca 0.01 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.81 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 -0.12 1.09 -0.41 1.61 -0.21 -0.37 -5.01 119.66 116.24 2jxl s GLN 50 Ca 0.00 -1.18 0.09 0.00 0.02 0.00 0.00 55.36 54.28 2jxl s GLN 50 Cb 0.00 -1.24 0.27 0.00 1.00 0.00 0.00 33.01 33.04 2jxl s GLN 50 CO 0.00 0.28 0.59 0.27 -2.12 0.00 0.00 175.29 174.31 2jxl n ASN 51 N 0.91 0.70 -4.77 5.90 6.94 -1.26 -2.10 115.26 121.59 2jxl n ASN 51 Ca -0.18 -2.84 -0.32 0.00 -0.02 0.00 0.00 54.58 51.22 2jxl n ASN 51 Cb 0.55 -0.64 0.08 0.00 -2.36 0.00 0.00 39.78 37.41 2jxl n ASN 51 CO 0.00 0.00 0.00 -2.16 -1.03 0.00 0.00 177.26 174.07 2jxl s PRO 52 N -1.59 2.42 0.91 -0.53 0.04 -1.26 -5.00 135.00 130.01 2jxl s PRO 52 Ca 0.37 1.25 -0.12 0.00 0.04 0.00 0.00 61.00 62.53 2jxl s PRO 52 Cb 0.21 -1.91 0.08 0.00 0.04 0.00 0.00 34.50 32.92 2jxl s PRO 52 CO -0.10 -1.52 0.79 0.25 0.04 0.00 0.00 177.00 176.46 2jxl n THR 53 N -3.16 0.28 -0.02 1.26 -2.24 -1.26 -4.90 114.28 104.24 2jxl n THR 53 Ca 0.10 -0.13 -0.13 0.00 -2.27 0.00 0.00 64.05 61.62 2jxl n THR 53 Cb 0.53 -0.83 -0.09 0.00 -2.10 0.00 0.00 70.33 67.83 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 -1.58 0.09 0.00 -0.78 0.13 -2.00 -3.05 132.00 124.81 2jxl h PRO 54 Ca -0.44 -0.05 -0.04 0.00 -0.87 0.00 0.00 66.00 64.60 2jxl h PRO 54 Cb 1.28 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.41 2jxl h PRO 54 CO 0.38 0.55 -0.21 0.93 -0.23 0.00 0.00 178.00 179.42 2jxl h GLU 55 N -0.37 0.00 -0.45 0.86 5.08 -2.00 -2.75 114.58 114.94 2jxl h GLU 55 Ca 0.01 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.33 2jxl h GLU 55 Cb 0.54 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.77 2jxl h GLU 55 CO 0.01 0.21 0.15 0.93 -1.00 0.00 0.00 179.01 179.32 2jxl h GLU 56 N 0.00 0.70 -0.08 2.33 4.39 -1.92 -0.85 114.58 119.16 2jxl h GLU 56 Ca -0.00 -0.14 0.04 0.00 0.34 0.00 0.00 59.36 59.59 2jxl h GLU 56 Cb 0.40 -0.10 -0.06 0.00 -0.10 0.00 0.00 28.75 28.89 2jxl h GLU 56 CO 0.03 0.66 -0.34 -0.07 -1.16 0.00 0.00 179.01 178.13 2jxl h LEU 57 N 0.59 -1.05 -1.58 1.33 3.38 -1.38 -0.17 115.31 116.43 2jxl h LEU 57 Ca 0.15 0.14 -0.04 0.00 0.09 0.00 0.00 57.88 58.22 2jxl h LEU 57 Cb 0.25 0.43 -0.01 0.00 0.09 0.00 0.00 40.66 41.42 2jxl h LEU 57 CO -0.01 -0.39 -0.19 -0.61 0.09 0.00 0.00 178.44 177.34 2jxl h GLN 58 N -0.45 0.00 0.41 1.13 5.75 -1.58 -2.64 115.11 117.73 2jxl h GLN 58 Ca 0.08 0.00 -0.02 0.00 -0.15 0.00 0.00 58.65 58.56 2jxl h GLN 58 Cb 0.57 0.00 0.00 0.00 1.07 0.00 0.00 27.48 29.13 2jxl h GLN 58 CO -0.33 0.19 -0.20 1.49 -2.65 0.00 0.00 178.83 177.33 2jxl h GLU 59 N 0.00 -0.53 0.00 1.69 4.81 0.44 0.28 114.58 121.27 2jxl h GLU 59 Ca -0.00 0.04 -0.05 0.00 -0.13 0.00 0.00 59.36 59.22 2jxl h GLU 59 Cb 0.51 0.12 -0.01 0.00 0.63 0.00 0.00 28.75 30.00 2jxl h GLU 59 CO 0.02 -0.32 -0.22 0.52 -0.73 0.00 0.00 179.01 178.29 2jxl h MET 60 N -0.61 0.00 0.00 1.92 2.86 -1.26 -2.50 114.93 115.34 2jxl h MET 60 Ca -0.06 0.00 -0.07 0.00 -2.06 0.00 0.00 59.70 57.52 2jxl h MET 60 Cb 0.46 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.11 2jxl h MET 60 CO 0.09 0.22 -0.40 0.82 1.06 0.00 0.00 176.91 178.70 2jxl h ILE 61 N 0.00 0.51 -0.15 -1.22 2.04 -1.13 -3.14 117.51 114.42 2jxl h ILE 61 Ca -0.00 -1.74 -0.20 0.00 1.00 0.00 0.00 64.86 63.93 2jxl h ILE 61 Cb 0.61 2.22 0.00 0.00 -0.74 0.00 0.00 36.82 38.91 2jxl h ILE 61 CO 0.03 0.29 -0.70 -0.78 0.00 0.00 0.00 178.15 176.99 2jxl h ASP 62 N 0.00 0.76 0.16 1.72 3.58 0.02 0.16 116.42 122.81 2jxl h ASP 62 Ca -0.01 -0.47 -0.16 0.00 0.42 0.00 0.00 57.03 56.81 2jxl h ASP 62 Cb 1.25 -0.22 -0.01 0.00 1.72 0.00 0.00 39.33 42.07 2jxl h ASP 62 CO 0.04 1.24 -0.59 -0.33 -2.88 0.00 0.00 179.24 176.72 2jxl h GLU 63 N 0.46 0.44 0.10 0.28 5.08 -1.60 -3.21 114.58 116.14 2jxl h GLU 63 Ca -0.03 -0.29 -0.28 0.00 -1.00 0.00 0.00 59.36 57.76 2jxl h GLU 63 Cb 1.30 0.04 -0.01 0.00 0.50 0.00 0.00 28.75 30.58 2jxl h GLU 63 CO 0.14 0.90 -1.31 -0.39 -1.00 0.00 0.00 179.01 177.35 2jxl h VAL 64 N 0.33 1.41 -0.41 3.13 -1.51 -1.53 -3.40 116.25 114.26 2jxl h VAL 64 Ca -0.00 -3.03 -0.46 0.00 -1.23 0.00 0.00 66.70 61.98 2jxl h VAL 64 Cb 1.12 2.86 -0.03 0.00 -2.13 0.00 0.00 31.29 33.12 2jxl h VAL 64 CO 0.10 0.87 1.55 -0.67 -1.23 0.00 0.00 177.57 178.19 2jxl n ASP 65 N -3.47 3.25 0.29 4.19 2.03 0.56 -4.68 116.55 118.72 2jxl n ASP 65 Ca -0.10 -2.73 0.18 0.00 0.52 0.00 0.00 54.79 52.66 2jxl n ASP 65 Cb 1.02 -1.61 0.77 0.00 -0.72 0.00 0.00 41.12 40.58 2jxl n ASP 65 CO 0.00 0.00 0.00 1.05 -1.92 0.00 0.00 177.20 176.33 2jxl h GLU 66 N 8.91 0.00 -0.00 -0.67 -0.00 -1.81 -1.89 114.58 119.13 2jxl h GLU 66 Ca 0.30 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.66 2jxl h GLU 66 Cb 0.86 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.61 2jxl h GLU 66 CO 1.43 0.01 -0.49 -0.40 -0.00 0.00 0.00 179.01 179.56 2jxl n ASP 67 N -3.11 0.94 -3.96 3.06 5.75 -1.26 -4.92 116.55 113.05 2jxl n ASP 67 Ca -0.00 -0.74 -0.30 0.00 -0.01 0.00 0.00 54.79 53.74 2jxl n ASP 67 Cb 0.27 0.35 0.01 0.00 -1.03 0.00 0.00 41.12 40.73 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 1.44 -0.44 0.20 6.12 0.00 -0.71 -4.85 105.19 106.94 2jxl n GLY 68 Ca 0.08 0.17 0.09 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 -1.93 0.00 0.00 1.61 4.64 -1.93 -3.47 113.55 112.47 2jxl h SER 69 Ca -0.59 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.73 2jxl h SER 69 Cb 1.38 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.47 2jxl h SER 69 CO 0.68 0.22 0.00 0.61 -0.87 0.00 0.00 176.83 177.47 2jxl n GLY 70 N 0.78 0.42 3.39 -0.77 0.00 -1.26 -5.06 105.19 102.69 2jxl n GLY 70 Ca 0.02 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.91 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 -0.26 2.61 -4.23 -1.26 -4.50 115.64 105.99 2jxl s THR 71 Ca 0.00 -1.75 -0.09 0.00 -1.18 0.00 0.00 61.69 58.68 2jxl s THR 71 Cb 0.00 -2.47 -0.04 0.00 1.34 0.00 0.00 72.50 71.33 2jxl s THR 71 CO 0.00 0.00 0.11 -0.69 -0.54 0.00 0.00 174.62 173.50 2jxl s VAL 72 N -3.69 4.68 0.08 2.29 1.01 0.51 -4.88 120.40 120.41 2jxl s VAL 72 Ca 0.33 -0.05 0.01 0.00 0.00 0.00 0.00 61.98 62.27 2jxl s VAL 72 Cb 0.02 -3.21 0.01 0.00 0.00 0.00 0.00 36.38 33.21 2jxl s VAL 72 CO 0.16 0.31 0.11 -0.90 0.00 0.00 0.00 175.10 174.79 2jxl n ASP 73 N 4.95 0.24 -0.24 3.32 5.75 -1.26 -2.15 116.55 127.16 2jxl n ASP 73 Ca -0.15 -1.18 -0.03 0.00 -0.01 0.00 0.00 54.79 53.42 2jxl n ASP 73 Cb 0.52 -0.07 0.08 0.00 -1.03 0.00 0.00 41.12 40.62 2jxl n ASP 73 CO 0.00 0.00 0.00 0.15 -0.11 0.00 0.00 177.20 177.24 2jxl h PHE 74 N -0.15 0.76 0.65 2.11 3.57 -1.98 0.40 116.94 122.31 2jxl h PHE 74 Ca -0.04 0.02 -0.03 0.00 3.53 0.00 0.00 57.97 61.45 2jxl h PHE 74 Cb 0.16 -0.24 0.01 0.00 2.79 0.00 0.00 35.95 38.66 2jxl h PHE 74 CO 0.00 0.41 -0.31 0.22 -2.23 0.00 0.00 178.31 176.40 2jxl h ASP 75 N 0.78 -0.74 -0.83 0.41 1.82 -1.99 -0.40 116.42 115.48 2jxl h ASP 75 Ca 0.29 0.00 0.10 0.00 -0.39 0.00 0.00 57.03 57.03 2jxl h ASP 75 Cb 0.08 0.19 -0.06 0.00 0.68 0.00 0.00 39.33 40.23 2jxl h ASP 75 CO -0.14 -0.36 0.54 -0.33 -1.61 0.00 0.00 179.24 177.34 2jxl h GLU 76 N -1.19 0.73 -0.42 0.28 5.08 -1.86 0.35 114.58 117.57 2jxl h GLU 76 Ca -0.09 -0.04 -0.10 0.00 -1.00 0.00 0.00 59.36 58.13 2jxl h GLU 76 Cb 0.69 -0.17 -0.01 0.00 0.50 0.00 0.00 28.75 29.77 2jxl h GLU 76 CO 0.15 0.49 -0.14 2.35 -1.00 0.00 0.00 179.01 180.86 2jxl h TRP 77 N 0.76 0.94 0.04 4.33 7.01 -0.16 -0.50 115.95 128.37 2jxl h TRP 77 Ca 0.39 -0.21 -0.00 0.00 2.11 0.00 0.00 58.89 61.18 2jxl h TRP 77 Cb 0.49 -0.22 0.00 0.00 -2.10 0.00 0.00 29.16 27.32 2jxl h TRP 77 CO -0.00 0.96 -0.02 1.25 -2.79 0.00 0.00 178.44 177.84 2jxl h LEU 78 N 0.64 -0.05 -1.53 0.65 6.46 0.05 -3.04 115.31 118.50 2jxl h LEU 78 Ca 0.10 -0.31 -0.03 0.00 -0.12 0.00 0.00 57.88 57.52 2jxl h LEU 78 Cb 0.68 0.01 -0.01 0.00 -0.73 0.00 0.00 40.66 40.61 2jxl h LEU 78 CO 0.05 0.28 -0.01 -0.37 -0.62 0.00 0.00 178.44 177.77 2jxl h VAL 79 N -0.39 1.13 -0.58 1.05 -1.51 -1.00 -2.70 116.25 112.25 2jxl h VAL 79 Ca -0.01 -0.52 0.10 0.00 -1.23 0.00 0.00 66.70 65.05 2jxl h VAL 79 Cb 0.36 1.00 -0.08 0.00 -2.13 0.00 0.00 31.29 30.43 2jxl h VAL 79 CO 0.01 0.17 0.16 -0.03 -1.23 0.00 0.00 177.57 176.65 2jxl h MET 80 N 0.28 0.30 -0.14 5.19 1.85 -0.96 -0.20 114.93 121.25 2jxl h MET 80 Ca 0.07 -0.02 -0.09 0.00 -0.61 0.00 0.00 59.70 59.05 2jxl h MET 80 Cb 0.21 -0.07 -0.01 0.00 0.43 0.00 0.00 31.60 32.16 2jxl h MET 80 CO 0.01 0.20 -0.29 1.98 -0.40 0.00 0.00 176.91 178.40 2jxl h MET 81 N 0.31 0.27 -0.34 0.39 -1.53 -1.47 -2.61 114.93 109.94 2jxl h MET 81 Ca 0.30 -0.10 0.10 0.00 -3.44 0.00 0.00 59.70 56.56 2jxl h MET 81 Cb 0.41 -0.02 -0.01 0.00 -0.55 0.00 0.00 31.60 31.43 2jxl h MET 81 CO -0.35 0.54 0.35 0.00 0.14 0.00 0.00 176.91 177.59 2jxl h ALA 82 N 1.46 2.04 0.00 0.39 0.00 -0.94 0.21 119.26 122.42 2jxl h ALA 82 Ca 0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.92 2jxl h ALA 82 Cb 0.65 0.03 -0.00 0.00 0.00 0.00 0.00 17.79 18.46 2jxl h ALA 82 CO 0.05 -0.52 -0.08 -0.09 0.00 0.00 0.00 179.25 178.61 2jxl h ARG 83 N 0.00 0.00 0.00 0.00 2.43 -1.35 -0.92 114.38 114.54 2jxl h ARG 83 Ca 0.16 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.33 2jxl h ARG 83 Cb 0.86 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.41 2jxl h ARG 83 CO -0.00 0.08 0.00 0.00 -1.51 0.00 0.00 179.97 178.53 2jxl h MET 85 N 0.00 0.00 0.00 0.00 2.86 -1.29 -2.92 114.93 113.57 2jxl h MET 85 Ca 0.00 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 2jxl h MET 85 Cb 0.42 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.08 2jxl h MET 85 CO 0.00 0.75 0.00 1.63 1.06 0.00 0.00 176.91 180.35 2jxl n LYS 86 N -3.63 0.14 -4.07 1.72 4.01 -1.00 -4.88 118.16 110.45 2jxl n LYS 86 Ca -0.01 0.14 -0.33 0.00 -0.51 0.00 0.00 58.31 57.61 2jxl n LYS 86 Cb 0.73 -1.50 -0.00 0.00 -0.51 0.00 0.00 35.03 33.75 2jxl n LYS 86 CO 0.00 0.00 0.00 -3.47 -1.11 0.00 0.00 177.40 172.82 2jxl n ASP 87 N -1.39 -3.60 -4.39 4.39 2.03 -1.11 -4.89 116.55 107.60 2jxl n ASP 87 Ca 0.07 -0.92 -0.45 0.00 0.52 0.00 0.00 54.79 54.01 2jxl n ASP 87 Cb 0.18 -3.25 -0.03 0.00 -0.72 0.00 0.00 41.12 37.31 2jxl n ASP 87 CO 0.00 0.00 0.00 -1.81 -1.92 0.00 0.00 177.20 173.47 2jxl s ASP 88 N -3.41 6.52 0.00 1.67 1.01 -1.26 -5.15 116.67 116.05 2jxl s ASP 88 Ca 0.64 -2.01 0.00 0.00 0.71 0.00 0.00 52.55 51.88 2jxl s ASP 88 Cb -0.34 -2.31 0.00 0.00 1.01 0.00 0.00 42.92 41.28 2jxl s ASP 88 CO 0.89 -0.95 0.00 -1.20 0.21 0.00 0.00 175.17 174.12