#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1mxl n ASP 2 N 0.00 4.46 -0.25 6.12 8.00 -1.26 -4.73 116.55 128.89 1mxl n ASP 2 Ca 0.00 -3.53 0.03 0.00 0.71 0.00 0.00 54.79 52.00 1mxl n ASP 2 Cb 0.00 -0.73 0.03 0.00 -0.02 0.00 0.00 41.12 40.40 1mxl n ASP 2 CO 0.00 0.00 0.00 0.47 -0.39 0.00 0.00 177.20 177.28 1mxl n ASP 3 N 0.52 1.59 -0.10 -2.24 9.92 -1.26 -4.50 116.55 120.47 1mxl n ASP 3 Ca 0.31 -1.32 0.13 0.00 -0.53 0.00 0.00 54.79 53.38 1mxl n ASP 3 Cb 0.39 -0.01 0.34 0.00 -0.64 0.00 0.00 41.12 41.20 1mxl n ASP 3 CO 0.00 0.00 0.00 -0.38 0.13 0.00 0.00 177.20 176.95 1mxl n ILE 4 N 0.31 0.00 -0.12 0.53 5.41 -1.26 -4.22 119.36 120.00 1mxl n ILE 4 Ca 0.04 -0.05 -0.23 0.00 1.00 0.00 0.00 62.75 63.51 1mxl n ILE 4 Cb 0.17 0.25 -0.10 0.00 -0.71 0.00 0.00 39.64 39.25 1mxl n ILE 4 CO 0.00 0.00 0.00 -1.22 0.00 0.00 0.00 176.55 175.33 1mxl n TYR 5 N -1.14 0.00 -0.28 1.39 4.01 -1.26 -4.25 117.16 115.63 1mxl n TYR 5 Ca 0.09 0.00 0.33 0.00 -0.16 0.00 0.00 57.90 58.16 1mxl n TYR 5 Cb 0.34 -0.91 0.62 0.00 -0.31 0.00 0.00 39.34 39.07 1mxl n TYR 5 CO 0.00 0.00 0.00 1.57 -0.46 0.00 0.00 176.86 177.97 1mxl h LYS 6 N -0.51 0.00 0.03 -0.72 2.10 -1.80 1.76 116.57 117.43 1mxl h LYS 6 Ca -0.60 0.00 -0.23 0.00 -2.00 0.00 0.00 60.65 57.82 1mxl h LYS 6 Cb 1.68 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 32.98 1mxl h LYS 6 CO -0.26 0.00 -1.12 0.00 -2.00 0.00 0.00 179.45 176.07 1mxl h ALA 7 N 0.91 0.32 -0.07 0.07 0.00 -1.76 -3.26 119.26 115.47 1mxl h ALA 7 Ca 0.55 -0.95 -0.17 0.00 0.00 0.00 0.00 54.91 54.34 1mxl h ALA 7 Cb 2.72 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 20.44 1mxl h ALA 7 CO -0.01 1.21 -0.69 0.00 0.00 0.00 0.00 179.25 179.77 1mxl h ALA 8 N 0.89 0.70 0.39 0.00 0.00 0.25 -3.20 119.26 118.29 1mxl h ALA 8 Ca -0.07 -0.59 -0.02 0.00 0.00 0.00 0.00 54.91 54.23 1mxl h ALA 8 Cb 1.84 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 19.56 1mxl h ALA 8 CO 0.14 0.77 -0.19 0.28 0.00 0.00 0.00 179.25 180.25 1mxl h VAL 9 N 0.22 0.62 0.00 0.00 2.07 -1.44 -1.98 116.25 115.73 1mxl h VAL 9 Ca -0.02 -0.22 0.00 0.00 0.82 0.00 0.00 66.70 67.28 1mxl h VAL 9 Cb 1.24 0.73 0.00 0.00 -1.52 0.00 0.00 31.29 31.74 1mxl h VAL 9 CO 0.11 0.04 0.23 -0.33 0.02 0.00 0.00 177.57 177.65 1mxl h GLU 10 N -0.65 0.00 -1.59 1.57 5.08 -1.62 -1.76 114.58 115.61 1mxl h GLU 10 Ca -0.05 0.00 -0.54 0.00 -1.00 0.00 0.00 59.36 57.77 1mxl h GLU 10 Cb 0.47 0.00 -0.21 0.00 0.50 0.00 0.00 28.75 29.51 1mxl h GLU 10 CO 0.09 0.00 0.64 1.04 -1.00 0.00 0.00 179.01 179.78 1mxl n GLN 11 N -2.79 2.35 -3.68 2.33 3.00 -0.74 -4.81 117.38 113.04 1mxl n GLN 11 Ca -0.02 -2.55 -0.37 0.00 -0.01 0.00 0.00 57.00 54.04 1mxl n GLN 11 Cb 0.28 -2.04 -0.09 0.00 0.00 0.00 0.00 30.24 28.39 1mxl n GLN 11 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.06 176.55 1mxl s LEU 12 N -2.82 5.40 0.36 1.08 1.43 -0.66 -5.02 118.68 118.44 1mxl s LEU 12 Ca 0.51 -2.91 -0.25 0.00 -1.03 0.00 0.00 54.13 50.45 1mxl s LEU 12 Cb 0.38 -1.89 -0.13 0.00 0.03 0.00 0.00 46.19 44.59 1mxl s LEU 12 CO -0.13 -0.37 0.83 0.35 0.23 0.00 0.00 176.35 177.26 1mxl n THR 13 N 3.44 2.07 -0.33 5.49 -2.24 -1.26 -4.28 114.28 117.18 1mxl n THR 13 Ca 0.09 -0.50 0.26 0.00 -2.27 0.00 0.00 64.05 61.64 1mxl n THR 13 Cb 0.39 -0.84 0.51 0.00 -2.10 0.00 0.00 70.33 68.29 1mxl n THR 13 CO 0.00 0.00 0.00 1.05 -0.57 0.00 0.00 175.07 175.55 1mxl h GLU 14 N 1.41 0.20 -0.39 -0.78 4.11 -1.97 0.58 114.58 117.74 1mxl h GLU 14 Ca -0.40 -0.01 0.05 0.00 0.07 0.00 0.00 59.36 59.06 1mxl h GLU 14 Cb 1.36 -0.04 -0.04 0.00 0.50 0.00 0.00 28.75 30.53 1mxl h GLU 14 CO 0.56 0.13 0.13 1.49 0.07 0.00 0.00 179.01 181.39 1mxl h GLU 15 N 0.20 0.28 0.00 1.06 4.57 -2.00 0.19 114.58 118.87 1mxl h GLU 15 Ca 0.77 -0.02 -0.14 0.00 -1.18 0.00 0.00 59.36 58.79 1mxl h GLU 15 Cb 1.86 -0.06 -0.02 0.00 -0.16 0.00 0.00 28.75 30.37 1mxl h GLU 15 CO -0.67 0.18 -0.67 0.37 -1.18 0.00 0.00 179.01 177.04 1mxl h GLN 16 N 0.29 0.00 0.00 1.92 4.15 -0.32 -3.10 115.11 118.04 1mxl h GLN 16 Ca 0.18 0.00 -0.06 0.00 0.77 0.00 0.00 58.65 59.53 1mxl h GLN 16 Cb 0.16 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 27.84 1mxl h GLN 16 CO -0.18 0.67 -0.31 -0.22 -1.93 0.00 0.00 178.83 176.86 1mxl h LYS 17 N 0.00 0.00 0.00 1.69 3.11 0.26 -2.95 116.57 118.67 1mxl h LYS 17 Ca -0.01 0.00 -0.07 0.00 -2.81 0.00 0.00 60.65 57.77 1mxl h LYS 17 Cb 1.34 0.00 -0.01 0.00 -1.00 0.00 0.00 32.23 32.56 1mxl h LYS 17 CO 0.09 0.31 -0.32 -0.91 -2.81 0.00 0.00 179.45 175.81 1mxl h ASN 18 N 0.00 0.00 0.10 4.20 2.35 -0.58 -3.12 115.58 118.53 1mxl h ASN 18 Ca -0.00 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.74 1mxl h ASN 18 Cb 0.90 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.27 1mxl h ASN 18 CO 0.04 0.32 -0.05 -0.08 -1.65 0.00 0.00 177.43 176.01 1mxl h GLU 19 N 0.00 -0.13 -0.68 0.81 4.81 -1.58 -3.29 114.58 114.52 1mxl h GLU 19 Ca -0.00 0.01 0.14 0.00 -0.13 0.00 0.00 59.36 59.38 1mxl h GLU 19 Cb 0.99 0.03 -0.11 0.00 0.63 0.00 0.00 28.75 30.29 1mxl h GLU 19 CO 0.04 0.24 0.08 0.74 -0.73 0.00 0.00 179.01 179.38 1mxl h PHE 20 N -0.97 0.09 -1.08 0.92 0.04 -1.64 0.48 116.94 114.78 1mxl h PHE 20 Ca -0.01 0.04 0.31 0.00 2.80 0.00 0.00 57.97 61.11 1mxl h PHE 20 Cb 0.43 0.06 -0.05 0.00 2.20 0.00 0.00 35.95 38.60 1mxl h PHE 20 CO 0.09 -0.14 0.77 0.87 -0.60 0.00 0.00 178.31 179.30 1mxl h LYS 21 N 0.18 0.07 0.65 1.51 1.79 -1.64 -1.62 116.57 117.50 1mxl h LYS 21 Ca 0.37 -0.00 -0.03 0.00 -2.18 0.00 0.00 60.65 58.80 1mxl h LYS 21 Cb 0.61 -0.02 0.00 0.00 -1.58 0.00 0.00 32.23 31.25 1mxl h LYS 21 CO -0.53 0.04 -0.36 0.00 -1.08 0.00 0.00 179.45 177.52 1mxl h ALA 22 N 1.48 -1.21 -0.90 3.86 0.00 -0.08 -1.06 119.26 121.35 1mxl h ALA 22 Ca 0.53 -0.20 0.12 0.00 0.00 0.00 0.00 54.91 55.37 1mxl h ALA 22 Cb 1.98 0.44 -0.07 0.00 0.00 0.00 0.00 17.79 20.15 1mxl h ALA 22 CO -0.06 -1.16 0.58 0.00 0.00 0.00 0.00 179.25 178.61 1mxl h ALA 23 N -1.43 1.73 -0.93 0.00 0.00 -1.37 -0.38 119.26 116.87 1mxl h ALA 23 Ca -0.09 0.01 0.03 0.00 0.00 0.00 0.00 54.91 54.86 1mxl h ALA 23 Cb 0.73 -0.16 -0.05 0.00 0.00 0.00 0.00 17.79 18.31 1mxl h ALA 23 CO 0.11 0.05 0.61 0.35 0.00 0.00 0.00 179.25 180.38 1mxl h PHE 24 N 0.79 1.14 0.42 0.00 3.04 -1.04 -1.89 116.94 119.41 1mxl h PHE 24 Ca 0.44 0.03 -0.02 0.00 3.98 0.00 0.00 57.97 62.39 1mxl h PHE 24 Cb 0.57 -0.38 0.00 0.00 2.56 0.00 0.00 35.95 38.70 1mxl h PHE 24 CO -0.00 0.68 -0.20 0.22 -2.02 0.00 0.00 178.31 176.99 1mxl h ASP 25 N 1.20 -0.48 -0.14 0.41 3.58 0.26 -2.33 116.42 118.92 1mxl h ASP 25 Ca 0.36 -0.07 0.04 0.00 0.42 0.00 0.00 57.03 57.78 1mxl h ASP 25 Cb -0.05 0.12 -0.01 0.00 1.72 0.00 0.00 39.33 41.12 1mxl h ASP 25 CO -0.10 -0.22 0.16 0.40 -2.88 0.00 0.00 179.24 176.60 1mxl h ILE 26 N -0.74 0.49 0.40 2.25 5.03 -1.34 2.01 117.51 125.61 1mxl h ILE 26 Ca -0.06 0.00 -0.02 0.00 -0.12 0.00 0.00 64.86 64.66 1mxl h ILE 26 Cb 0.52 0.87 0.00 0.00 -3.03 0.00 0.00 36.82 35.19 1mxl h ILE 26 CO 0.10 0.00 -0.19 -0.26 -0.68 0.00 0.00 178.15 177.11 1mxl h PHE 27 N 0.00 -0.50 0.02 1.37 -1.00 -0.86 -3.34 116.94 112.63 1mxl h PHE 27 Ca 0.07 -0.01 -0.27 0.00 2.81 0.00 0.00 57.97 60.57 1mxl h PHE 27 Cb 0.38 0.16 -0.04 0.00 3.61 0.00 0.00 35.95 40.06 1mxl h PHE 27 CO 0.00 -0.18 -1.45 -0.39 -1.61 0.00 0.00 178.31 174.68 1mxl h VAL 28 N -1.00 1.18 0.00 -0.55 -1.51 -1.03 -3.33 116.25 110.01 1mxl h VAL 28 Ca -0.05 -2.95 0.00 0.00 -1.23 0.00 0.00 66.70 62.46 1mxl h VAL 28 Cb 0.54 2.61 0.00 0.00 -2.13 0.00 0.00 31.29 32.31 1mxl h VAL 28 CO 0.09 0.71 0.00 -0.11 -1.23 0.00 0.00 177.57 177.03 1mxl n LEU 29 N -3.21 0.00 -2.06 4.19 7.94 0.68 -1.49 117.00 123.05 1mxl n LEU 29 Ca -0.11 0.00 -0.11 0.00 -1.11 0.00 0.00 56.01 54.68 1mxl n LEU 29 Cb 1.01 0.00 -0.15 0.00 0.53 0.00 0.00 43.42 44.81 1mxl n LEU 29 CO 0.46 0.00 1.52 0.61 -1.11 0.00 0.00 177.39 178.87 1mxl n GLY 30 N 0.00 2.81 0.74 -3.96 0.00 -1.26 -4.91 105.19 98.61 1mxl n GLY 30 Ca 0.00 -1.09 -0.07 0.00 0.00 0.00 0.00 46.02 44.86 1mxl n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1mxl n ALA 31 N 2.56 -1.14 -0.06 4.61 0.00 -0.56 -4.99 120.51 120.93 1mxl n ALA 31 Ca 0.39 -0.33 -0.07 0.00 0.00 0.00 0.00 53.44 53.42 1mxl n ALA 31 Cb 0.83 -0.03 -0.07 0.00 0.00 0.00 0.00 19.45 20.17 1mxl n ALA 31 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 1mxl n GLU 32 N -2.59 1.32 -0.00 0.00 0.28 -1.26 -4.69 120.64 113.70 1mxl n GLU 32 Ca 0.03 0.04 0.04 0.00 -0.16 0.00 0.00 57.16 57.11 1mxl n GLU 32 Cb 0.13 -1.28 -0.06 0.00 1.43 0.00 0.00 31.44 31.67 1mxl n GLU 32 CO 0.00 0.00 0.00 -0.25 -0.16 0.00 0.00 177.13 176.72 1mxl n ASP 33 N -2.64 1.55 -0.17 -1.84 8.00 -1.26 -5.01 116.55 115.18 1mxl n ASP 33 Ca -0.21 -0.39 0.00 0.00 0.71 0.00 0.00 54.79 54.90 1mxl n ASP 33 Cb 0.81 1.17 0.00 0.00 -0.02 0.00 0.00 41.12 43.08 1mxl n ASP 33 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1mxl n GLY 34 N 1.55 1.05 2.43 0.44 0.00 -1.26 -5.09 105.19 104.31 1mxl n GLY 34 Ca 0.00 -0.31 -0.18 0.00 0.00 0.00 0.00 46.02 45.53 1mxl n GLY 34 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1mxl s ILE 36 N -2.67 2.08 -0.35 0.00 1.01 -1.08 -4.53 121.20 115.65 1mxl s ILE 36 Ca 0.16 -2.06 0.12 0.00 0.00 0.00 0.00 60.65 58.87 1mxl s ILE 36 Cb 0.01 -2.02 0.41 0.00 0.01 0.00 0.00 42.46 40.87 1mxl s ILE 36 CO 0.11 -0.30 1.45 -0.24 0.00 0.00 0.00 174.94 175.96 1mxl n SER 37 N 0.07 -1.34 0.00 3.58 2.88 -1.26 -2.96 113.62 114.59 1mxl n SER 37 Ca -0.11 -2.30 0.00 0.00 -1.33 0.00 0.00 58.87 55.13 1mxl n SER 37 Cb 0.58 0.69 0.00 0.00 -0.75 0.00 0.00 64.21 64.72 1mxl n SER 37 CO 0.00 0.00 0.00 0.35 -1.23 0.00 0.00 175.04 174.16 1mxl n THR 38 N -1.16 0.00 -0.33 2.46 -2.24 -1.26 -4.31 114.28 107.44 1mxl n THR 38 Ca -0.11 0.00 0.29 0.00 -2.27 0.00 0.00 64.05 61.96 1mxl n THR 38 Cb 0.86 0.00 0.63 0.00 -2.10 0.00 0.00 70.33 69.72 1mxl n THR 38 CO 0.00 0.00 0.00 0.11 -0.57 0.00 0.00 175.07 174.61 1mxl h LYS 39 N 0.00 0.19 0.03 -0.78 1.79 -1.95 1.64 116.57 117.49 1mxl h LYS 39 Ca 0.00 -0.01 -0.30 0.00 -2.18 0.00 0.00 60.65 58.16 1mxl h LYS 39 Cb 0.00 -0.04 -0.04 0.00 -1.58 0.00 0.00 32.23 30.57 1mxl h LYS 39 CO 0.00 0.13 -1.68 0.93 -1.08 0.00 0.00 179.45 177.75 1mxl h GLU 40 N 0.20 0.06 0.04 3.15 3.07 -1.79 -3.34 114.58 115.97 1mxl h GLU 40 Ca 0.60 -0.10 -0.00 0.00 -0.50 0.00 0.00 59.36 59.36 1mxl h GLU 40 Cb 1.92 0.04 0.00 0.00 -0.84 0.00 0.00 28.75 29.86 1mxl h GLU 40 CO -0.18 0.69 -0.02 1.25 -1.40 0.00 0.00 179.01 179.35 1mxl h LEU 41 N 0.02 -0.05 -1.48 1.33 7.12 -0.08 -3.27 115.31 118.91 1mxl h LEU 41 Ca -0.28 -0.62 0.32 0.00 0.13 0.00 0.00 57.88 57.44 1mxl h LEU 41 Cb 2.00 0.01 -0.09 0.00 -0.53 0.00 0.00 40.66 42.04 1mxl h LEU 41 CO 0.09 0.70 0.75 1.23 -0.13 0.00 0.00 178.44 181.08 1mxl h GLY 42 N -0.91 1.03 -0.56 3.75 0.00 0.19 0.12 103.07 106.70 1mxl h GLY 42 Ca -0.01 -0.15 0.33 0.00 0.00 0.00 0.00 47.33 47.51 1mxl h GLY 42 CO 0.01 -0.18 0.60 0.50 0.00 0.00 0.00 176.54 177.48 1mxl h LYS 43 N 0.26 0.29 0.07 4.80 1.79 -1.68 0.46 116.57 122.57 1mxl h LYS 43 Ca 0.65 -0.02 -0.25 0.00 -2.18 0.00 0.00 60.65 58.85 1mxl h LYS 43 Cb 1.90 -0.07 -0.00 0.00 -1.58 0.00 0.00 32.23 32.48 1mxl h LYS 43 CO -0.28 0.19 -1.11 0.28 -1.08 0.00 0.00 179.45 177.46 1mxl h VAL 44 N 0.30 1.53 -0.42 0.50 2.07 -0.95 -3.32 116.25 115.97 1mxl h VAL 44 Ca 0.74 -3.01 0.09 0.00 0.82 0.00 0.00 66.70 65.33 1mxl h VAL 44 Cb 1.76 2.81 -0.09 0.00 -1.52 0.00 0.00 31.29 34.24 1mxl h VAL 44 CO -0.57 0.88 -0.23 0.24 0.02 0.00 0.00 177.57 177.91 1mxl h MET 45 N 0.08 -0.15 -0.76 1.57 2.86 -0.06 0.33 114.93 118.81 1mxl h MET 45 Ca -0.09 0.01 0.09 0.00 -2.06 0.00 0.00 59.70 57.65 1mxl h MET 45 Cb 1.82 0.03 -0.05 0.00 0.06 0.00 0.00 31.60 33.47 1mxl h MET 45 CO 0.17 -0.10 0.50 0.00 1.06 0.00 0.00 176.91 178.55 1mxl h ARG 46 N -0.15 0.66 -0.19 1.72 3.08 -1.22 -0.34 114.38 117.94 1mxl h ARG 46 Ca 0.20 -0.04 -0.17 0.00 0.07 0.00 0.00 59.98 60.04 1mxl h ARG 46 Cb 0.46 -0.15 -0.00 0.00 0.08 0.00 0.00 29.97 30.36 1mxl h ARG 46 CO -0.51 0.44 -0.58 0.52 -1.07 0.00 0.00 179.97 178.76 1mxl h MET 47 N 0.68 0.61 -0.10 0.04 2.86 -0.66 -3.05 114.93 115.30 1mxl h MET 47 Ca 0.35 -0.40 -0.10 0.00 -2.06 0.00 0.00 59.70 57.49 1mxl h MET 47 Cb 0.45 0.05 -0.01 0.00 0.06 0.00 0.00 31.60 32.15 1mxl h MET 47 CO -0.13 1.02 -0.37 -0.07 1.06 0.00 0.00 176.91 178.42 1mxl h LEU 48 N 0.46 0.22 0.00 1.22 3.38 0.97 -3.46 115.31 118.10 1mxl h LEU 48 Ca 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 57.88 57.88 1mxl h LEU 48 Cb 1.15 -0.06 0.00 0.00 0.09 0.00 0.00 40.66 41.83 1mxl h LEU 48 CO 0.11 0.59 0.00 0.61 0.09 0.00 0.00 178.44 179.84 1mxl n GLY 49 N -0.29 1.32 0.00 0.83 0.00 -0.37 -5.10 105.19 101.58 1mxl n GLY 49 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.01 1mxl n GLY 49 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1mxl n GLN 50 N 0.00 0.00 -2.68 1.61 7.27 -0.29 -4.99 117.38 118.30 1mxl n GLN 50 Ca 0.00 0.00 -0.03 0.00 0.07 0.00 0.00 57.00 57.04 1mxl n GLN 50 Cb 0.00 0.00 0.03 0.00 2.41 0.00 0.00 30.24 32.68 1mxl n GLN 50 CO 0.00 0.00 0.00 0.54 0.07 0.00 0.00 177.06 177.67 1mxl s ASN 51 N 0.18 -0.34 0.31 1.69 4.22 -1.26 -2.14 114.94 117.59 1mxl s ASN 51 Ca 0.00 -0.40 -0.28 0.00 -2.14 0.00 0.00 52.86 50.03 1mxl s ASN 51 Cb 0.00 0.45 -0.09 0.00 1.28 0.00 0.00 41.25 42.89 1mxl s ASN 51 CO 0.00 -0.01 1.09 -2.16 -2.04 0.00 0.00 177.10 173.98 1mxl s PRO 52 N 1.00 4.51 0.94 3.55 0.04 -1.26 -5.02 135.00 138.77 1mxl s PRO 52 Ca 0.24 1.75 -0.11 0.00 0.04 0.00 0.00 61.00 62.92 1mxl s PRO 52 Cb 0.12 -3.03 0.16 0.00 0.04 0.00 0.00 34.50 31.78 1mxl s PRO 52 CO -0.10 0.11 1.09 0.95 0.04 0.00 0.00 177.00 179.09 1mxl s THR 53 N -1.27 2.45 -0.19 1.26 -4.23 -1.26 -4.77 115.64 107.64 1mxl s THR 53 Ca 0.48 0.15 0.29 0.00 -1.18 0.00 0.00 61.69 61.42 1mxl s THR 53 Cb -0.30 -2.45 0.33 0.00 1.34 0.00 0.00 72.50 71.42 1mxl s THR 53 CO 0.38 -0.19 1.85 1.55 -0.54 0.00 0.00 174.62 177.67 1mxl h PRO 54 N -1.81 0.00 0.12 3.99 0.13 -1.96 -0.72 132.00 131.76 1mxl h PRO 54 Ca -0.50 0.00 -0.28 0.00 -0.87 0.00 0.00 66.00 64.35 1mxl h PRO 54 Cb 1.29 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.42 1mxl h PRO 54 CO 0.51 0.00 -1.31 0.93 -0.23 0.00 0.00 178.00 177.90 1mxl h GLU 55 N 0.00 0.26 0.00 0.86 4.39 -2.01 -3.31 114.58 114.77 1mxl h GLU 55 Ca 0.00 -0.44 0.00 0.00 0.34 0.00 0.00 59.36 59.26 1mxl h GLU 55 Cb 0.46 0.16 0.00 0.00 -0.10 0.00 0.00 28.75 29.27 1mxl h GLU 55 CO 0.00 1.18 -0.96 0.39 -1.16 0.00 0.00 179.01 178.46 1mxl n GLU 56 N -3.50 0.47 -0.35 2.33 4.71 -1.09 -4.07 120.64 119.14 1mxl n GLU 56 Ca -0.10 0.08 -0.03 0.00 -0.01 0.00 0.00 57.16 57.09 1mxl n GLU 56 Cb 1.03 -1.74 0.10 0.00 -1.01 0.00 0.00 31.44 29.82 1mxl n GLU 56 CO 0.00 0.00 0.00 -0.07 0.09 0.00 0.00 177.13 177.15 1mxl h LEU 57 N 0.00 1.14 -1.44 -4.62 3.38 -1.22 -2.29 115.31 110.27 1mxl h LEU 57 Ca 0.00 -0.07 0.42 0.00 0.09 0.00 0.00 57.88 58.31 1mxl h LEU 57 Cb 0.89 -0.29 -0.12 0.00 0.09 0.00 0.00 40.66 41.23 1mxl h LEU 57 CO 0.00 0.88 0.85 -0.61 0.09 0.00 0.00 178.44 179.65 1mxl h GLN 58 N 1.31 0.11 -0.61 1.13 -0.00 -1.71 0.43 115.11 115.77 1mxl h GLN 58 Ca 0.34 -0.01 0.10 0.00 -0.00 0.00 0.00 58.65 59.08 1mxl h GLN 58 Cb -0.04 -0.03 -0.11 0.00 0.00 0.00 0.00 27.48 27.30 1mxl h GLN 58 CO -0.06 0.07 -0.40 1.49 0.00 0.00 0.00 178.83 179.94 1mxl h GLU 59 N 0.12 -0.18 -0.23 1.69 4.81 -1.68 1.03 114.58 120.14 1mxl h GLU 59 Ca 0.79 0.01 0.05 0.00 -0.13 0.00 0.00 59.36 60.09 1mxl h GLU 59 Cb 2.48 0.04 -0.01 0.00 0.63 0.00 0.00 28.75 31.89 1mxl h GLU 59 CO -0.38 -0.12 0.16 0.52 -0.73 0.00 0.00 179.01 178.46 1mxl h MET 60 N -0.19 0.06 0.00 1.92 2.86 -1.11 -0.20 114.93 118.27 1mxl h MET 60 Ca 0.21 -0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.84 1mxl h MET 60 Cb 0.56 -0.01 0.00 0.00 0.06 0.00 0.00 31.60 32.21 1mxl h MET 60 CO -0.71 0.04 -0.04 0.82 1.06 0.00 0.00 176.91 178.09 1mxl h ILE 61 N 0.06 1.72 0.00 -1.22 2.04 0.69 -3.25 117.51 117.55 1mxl h ILE 61 Ca 0.10 -2.17 0.00 0.00 1.00 0.00 0.00 64.86 63.80 1mxl h ILE 61 Cb 0.34 3.19 0.00 0.00 -0.74 0.00 0.00 36.82 39.61 1mxl h ILE 61 CO -0.01 0.57 0.00 -0.67 0.00 0.00 0.00 178.15 178.04 1mxl n ASP 62 N -4.62 0.45 0.15 1.72 2.03 0.26 -0.88 116.55 115.65 1mxl n ASP 62 Ca -0.10 0.63 0.01 0.00 0.52 0.00 0.00 54.79 55.85 1mxl n ASP 62 Cb 0.46 -0.72 0.29 0.00 -0.72 0.00 0.00 41.12 40.44 1mxl n ASP 62 CO 0.00 0.00 0.00 -0.08 -1.92 0.00 0.00 177.20 175.20 1mxl h GLU 63 N 0.00 0.06 0.00 -0.67 4.81 -1.07 -3.26 114.58 114.46 1mxl h GLU 63 Ca 0.00 -0.03 0.00 0.00 -0.13 0.00 0.00 59.36 59.20 1mxl h GLU 63 Cb 0.25 -0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.63 1mxl h GLU 63 CO 0.00 0.47 -0.11 1.33 -0.73 0.00 0.00 179.01 179.98 1mxl n VAL 64 N -4.04 0.69 -3.30 0.32 0.24 -0.97 -4.96 118.33 106.32 1mxl n VAL 64 Ca -0.02 -0.77 -0.47 0.00 -2.04 0.00 0.00 64.34 61.04 1mxl n VAL 64 Cb 0.46 0.49 -0.02 0.00 -1.47 0.00 0.00 33.84 33.29 1mxl n VAL 64 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 1mxl s ASP 65 N -1.11 6.79 -0.72 -1.34 2.15 -0.06 -4.66 116.67 117.71 1mxl s ASP 65 Ca 0.07 -2.69 -0.01 0.00 0.43 0.00 0.00 52.55 50.35 1mxl s ASP 65 Cb 0.06 -2.23 0.40 0.00 -0.30 0.00 0.00 42.92 40.85 1mxl s ASP 65 CO 0.01 -0.60 1.92 1.21 -0.17 0.00 0.00 175.17 177.54 1mxl n GLU 66 N 4.11 2.82 -0.20 4.34 2.13 -1.26 -4.28 120.64 128.30 1mxl n GLU 66 Ca 0.15 -3.54 0.00 0.00 0.66 0.00 0.00 57.16 54.43 1mxl n GLU 66 Cb 0.47 -2.28 0.00 0.00 0.27 0.00 0.00 31.44 29.90 1mxl n GLU 66 CO 0.00 0.00 0.00 -0.40 -0.41 0.00 0.00 177.13 176.32 1mxl n ASP 67 N -0.68 0.00 -3.79 4.31 5.68 -1.26 -5.01 116.55 115.80 1mxl n ASP 67 Ca 0.56 -1.26 -0.25 0.00 -0.50 0.00 0.00 54.79 53.34 1mxl n ASP 67 Cb 0.46 -0.05 0.03 0.00 -1.14 0.00 0.00 41.12 40.42 1mxl n ASP 67 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1mxl n GLY 68 N 0.00 -0.39 0.12 6.12 0.00 -1.26 -4.89 105.19 104.89 1mxl n GLY 68 Ca 0.00 0.16 -0.16 0.00 0.00 0.00 0.00 46.02 46.02 1mxl n GLY 68 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1mxl n SER 69 N -2.96 1.92 0.00 1.61 3.41 -1.26 -5.00 113.62 111.34 1mxl n SER 69 Ca -0.14 -0.11 0.00 0.00 -0.26 0.00 0.00 58.87 58.36 1mxl n SER 69 Cb 0.61 -0.21 0.00 0.00 -0.26 0.00 0.00 64.21 64.35 1mxl n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1mxl n GLY 70 N 2.29 0.68 3.46 5.00 0.00 -1.26 -5.04 105.19 110.33 1mxl n GLY 70 Ca -0.41 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.37 1mxl n GLY 70 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1mxl s THR 71 N -2.69 0.43 0.05 2.61 -4.23 -1.26 -4.65 115.64 105.90 1mxl s THR 71 Ca 0.00 -2.00 0.07 0.00 -1.18 0.00 0.00 61.69 58.58 1mxl s THR 71 Cb 0.00 -2.36 -0.03 0.00 1.34 0.00 0.00 72.50 71.45 1mxl s THR 71 CO 0.00 0.00 -0.20 -0.69 -0.54 0.00 0.00 174.62 173.19 1mxl s VAL 72 N -3.27 1.62 0.48 2.29 1.01 -1.15 -4.76 120.40 116.62 1mxl s VAL 72 Ca 0.27 -1.24 0.02 0.00 0.00 0.00 0.00 61.98 61.03 1mxl s VAL 72 Cb 0.02 -1.43 -0.02 0.00 0.00 0.00 0.00 36.38 34.96 1mxl s VAL 72 CO 0.18 0.14 0.04 -1.81 0.00 0.00 0.00 175.10 173.64 1mxl s ASP 73 N -1.31 3.77 0.26 3.32 1.01 -1.26 -2.63 116.67 119.83 1mxl s ASP 73 Ca 0.07 -1.66 0.17 0.00 0.71 0.00 0.00 52.55 51.84 1mxl s ASP 73 Cb -0.09 0.51 0.94 0.00 1.01 0.00 0.00 42.92 45.30 1mxl s ASP 73 CO 0.02 -0.87 1.53 0.33 0.21 0.00 0.00 175.17 176.39 1mxl n PHE 74 N -1.17 0.59 -0.00 4.23 7.35 -1.26 0.03 117.46 127.23 1mxl n PHE 74 Ca -0.15 0.31 -0.21 0.00 -0.76 0.00 0.00 57.45 56.63 1mxl n PHE 74 Cb 0.66 -0.99 -0.14 0.00 0.35 0.00 0.00 39.48 39.37 1mxl n PHE 74 CO 0.00 0.00 0.00 0.22 -0.76 0.00 0.00 176.76 176.22 1mxl h ASP 75 N 0.00 0.35 1.21 -2.13 1.82 -2.00 -3.27 116.42 112.39 1mxl h ASP 75 Ca 0.00 -0.83 -0.11 0.00 -0.39 0.00 0.00 57.03 55.70 1mxl h ASP 75 Cb 0.00 -0.11 -0.02 0.00 0.68 0.00 0.00 39.33 39.88 1mxl h ASP 75 CO 0.00 1.63 -0.83 -0.33 -1.61 0.00 0.00 179.24 178.11 1mxl h GLU 76 N -0.33 0.00 0.11 0.28 5.08 -1.65 -3.35 114.58 114.73 1mxl h GLU 76 Ca -0.32 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.03 1mxl h GLU 76 Cb 1.75 0.00 0.00 0.00 0.50 0.00 0.00 28.75 31.00 1mxl h GLU 76 CO 0.04 0.34 -0.05 0.35 -1.00 0.00 0.00 179.01 178.69 1mxl h PHE 77 N 0.00 -0.13 -0.72 4.33 3.57 -0.56 -2.73 116.94 120.70 1mxl h PHE 77 Ca -0.06 -0.00 0.16 0.00 3.53 0.00 0.00 57.97 61.60 1mxl h PHE 77 Cb 1.39 0.04 -0.11 0.00 2.79 0.00 0.00 35.95 40.06 1mxl h PHE 77 CO 0.00 0.20 0.11 -0.07 -2.23 0.00 0.00 178.31 176.32 1mxl h LEU 78 N -0.49 -0.12 -1.69 0.59 3.38 -1.69 0.38 115.31 115.67 1mxl h LEU 78 Ca -0.01 0.16 -0.02 0.00 0.09 0.00 0.00 57.88 58.09 1mxl h LEU 78 Cb 0.40 0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.39 1mxl h LEU 78 CO 0.02 -0.09 -0.06 0.58 0.09 0.00 0.00 178.44 178.98 1mxl h VAL 79 N 0.20 1.10 0.00 1.22 2.07 -1.67 -1.53 116.25 117.64 1mxl h VAL 79 Ca 0.40 -0.42 -0.01 0.00 0.82 0.00 0.00 66.70 67.49 1mxl h VAL 79 Cb 0.69 1.11 -0.00 0.00 -1.52 0.00 0.00 31.29 31.57 1mxl h VAL 79 CO -0.55 0.13 -0.03 -0.03 0.02 0.00 0.00 177.57 177.11 1mxl h MET 80 N 0.11 0.00 0.05 1.57 -1.53 0.09 -2.91 114.93 112.31 1mxl h MET 80 Ca 0.03 0.00 -0.38 0.00 -3.44 0.00 0.00 59.70 55.91 1mxl h MET 80 Cb 0.19 0.00 -0.05 0.00 -0.55 0.00 0.00 31.60 31.20 1mxl h MET 80 CO 0.01 0.03 -2.25 -1.33 0.14 0.00 0.00 176.91 173.51 1mxl n MET 81 N -3.47 0.69 -0.32 0.39 2.00 -0.62 -4.31 117.12 111.49 1mxl n MET 81 Ca -0.02 0.21 0.13 0.00 0.00 0.00 0.00 57.70 58.02 1mxl n MET 81 Cb 0.13 -1.60 0.31 0.00 0.00 0.00 0.00 33.22 32.06 1mxl n MET 81 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 175.97 176.25 1mxl h VAL 82 N -0.04 0.58 0.00 2.03 2.07 -1.26 0.46 116.25 120.10 1mxl h VAL 82 Ca -0.51 -0.19 0.00 0.00 0.82 0.00 0.00 66.70 66.82 1mxl h VAL 82 Cb 1.93 -0.02 0.00 0.00 -1.52 0.00 0.00 31.29 31.68 1mxl h VAL 82 CO -0.03 0.10 0.36 0.03 0.02 0.00 0.00 177.57 178.05 1mxl h ARG 83 N 0.56 0.00 -1.09 1.57 3.08 -1.72 -1.49 114.38 115.28 1mxl h ARG 83 Ca 0.56 0.00 -0.47 0.00 0.07 0.00 0.00 59.98 60.15 1mxl h ARG 83 Cb 0.99 0.00 -0.41 0.00 0.08 0.00 0.00 29.97 30.62 1mxl h ARG 83 CO -0.45 0.00 -0.94 0.00 -1.07 0.00 0.00 179.97 177.51 1mxl n MET 85 N -0.41 -1.08 -1.53 0.00 2.81 -0.57 -4.55 117.12 111.80 1mxl n MET 85 Ca 0.27 -0.29 -0.14 0.00 -1.81 0.00 0.00 57.70 55.72 1mxl n MET 85 Cb 0.78 -1.62 -0.10 0.00 -0.71 0.00 0.00 33.22 31.57 1mxl n MET 85 CO 0.00 0.00 0.00 0.36 1.51 0.00 0.00 175.97 177.84 1mxl n LYS 86 N -1.28 0.36 -3.81 0.03 2.85 -1.26 -4.83 118.16 110.23 1mxl n LYS 86 Ca 0.01 -0.89 -0.12 0.00 -1.05 0.00 0.00 58.31 56.26 1mxl n LYS 86 Cb 0.62 -3.29 -0.11 0.00 -0.65 0.00 0.00 35.03 31.60 1mxl n LYS 86 CO 0.00 0.00 0.00 0.34 -0.05 0.00 0.00 177.40 177.69 1mxl s ASP 87 N 8.54 -0.17 0.07 -5.58 2.15 -1.26 -5.17 116.67 115.26 1mxl s ASP 87 Ca 0.92 0.25 0.03 0.00 0.43 0.00 0.00 52.55 54.18 1mxl s ASP 87 Cb -0.20 0.39 -0.03 0.00 -0.30 0.00 0.00 42.92 42.78 1mxl s ASP 87 CO 0.16 -0.21 -0.09 -0.62 -0.17 0.00 0.00 175.17 174.24 1mxl s ASP 88 N -0.46 1.24 0.00 -0.34 -1.08 -1.26 -5.13 116.67 109.63 1mxl s ASP 88 Ca -0.06 -0.72 0.00 0.00 -0.52 0.00 0.00 52.55 51.25 1mxl s ASP 88 Cb -0.04 0.02 0.00 0.00 -1.46 0.00 0.00 42.92 41.44 1mxl s ASP 88 CO 0.01 -0.24 0.10 -0.24 0.52 0.00 0.00 175.17 175.31