#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 -2.07 -0.03 6.12 8.00 -1.26 -4.97 116.55 122.34 1mxl n ASP 2 Ca 0.00 -3.20 0.00 0.00 0.71 0.00 0.00 54.79 52.30 1mxl n ASP 2 Cb 0.00 1.72 0.01 0.00 -0.02 0.00 0.00 41.12 42.83 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 0.44 0.79 0.04 -2.24 9.92 -1.26 -4.79 116.55 119.46 1mxl n ASP 3 Ca 0.03 -1.50 -0.22 0.00 -0.53 0.00 0.00 54.79 52.57 1mxl n ASP 3 Cb 0.71 -0.03 -0.14 0.00 -0.64 0.00 0.00 41.12 41.02 1mxl n ASP 3 CO 0.00 0.00 0.00 0.40 0.13 0.00 0.00 177.20 177.73 1mxl h ILE 4 N 2.08 0.86 0.21 0.53 5.03 -2.01 -3.35 117.51 120.87 1mxl h ILE 4 Ca 0.00 -2.44 -0.01 0.00 -0.12 0.00 0.00 64.86 62.29 1mxl h ILE 4 Cb 0.85 2.68 0.00 0.00 -3.03 0.00 0.00 36.82 37.32 1mxl h ILE 4 CO 0.00 0.84 -0.10 1.88 -0.68 0.00 0.00 178.15 180.09 1mxl h TYR 5 N 0.02 -0.26 -1.65 1.37 0.05 -1.99 -2.50 116.97 112.01 1mxl h TYR 5 Ca -0.36 -0.01 0.48 0.00 0.05 0.00 0.00 58.73 58.89 1mxl h TYR 5 Cb 2.02 0.09 -0.07 0.00 1.01 0.00 0.00 36.73 39.78 1mxl h TYR 5 CO 0.10 0.13 1.18 1.57 -1.05 0.00 0.00 178.16 180.09 1mxl h LYS 6 N -0.75 0.01 0.11 4.88 5.09 -1.87 0.54 116.57 124.58 1mxl h LYS 6 Ca -0.03 -0.00 -0.14 0.00 0.09 0.00 0.00 60.65 60.57 1mxl h LYS 6 Cb 0.50 -0.00 0.02 0.00 0.10 0.00 0.00 32.23 32.85 1mxl h LYS 6 CO 0.05 0.01 -0.63 0.00 -2.09 0.00 0.00 179.45 176.78 1mxl h ALA 7 N 1.19 -0.06 -0.82 0.07 0.00 -1.65 -3.28 119.26 114.71 1mxl h ALA 7 Ca 0.80 -0.66 0.09 0.00 0.00 0.00 0.00 54.91 55.14 1mxl h ALA 7 Cb 3.15 0.09 -0.06 0.00 0.00 0.00 0.00 17.79 20.97 1mxl h ALA 7 CO -0.03 0.30 0.53 0.00 0.00 0.00 0.00 179.25 180.05 1mxl h ALA 8 N 0.06 1.70 -0.49 0.00 0.00 0.47 -2.40 119.26 118.59 1mxl h ALA 8 Ca -0.11 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.79 1mxl h ALA 8 Cb 1.49 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 19.09 1mxl h ALA 8 CO 0.11 0.14 0.00 0.28 0.00 0.00 0.00 179.25 179.79 1mxl n VAL 9 N -4.51 0.00 -0.27 0.00 0.31 -0.35 -0.67 118.33 112.85 1mxl n VAL 9 Ca 0.13 1.42 0.33 0.00 -0.01 0.00 0.00 64.34 66.21 1mxl n VAL 9 Cb 0.30 -2.33 0.67 0.00 -0.91 0.00 0.00 33.84 31.56 1mxl n VAL 9 CO 0.00 0.00 0.00 -0.33 -1.32 0.00 0.00 176.83 175.18 1mxl h GLU 10 N 0.00 0.00 0.00 5.55 5.08 -1.59 1.92 114.58 125.54 1mxl h GLU 10 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1mxl h GLU 10 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 1mxl h GLU 10 CO 0.00 0.00 -0.16 1.96 -1.00 0.00 0.00 179.01 179.81 1mxl h GLN 11 N 0.00 0.00 -6.26 2.33 4.20 -0.83 -3.46 115.11 111.10 1mxl h GLN 11 Ca 0.53 0.00 -0.68 0.00 0.06 0.00 0.00 58.65 58.56 1mxl h GLN 11 Cb 2.50 0.00 0.03 0.00 0.30 0.00 0.00 27.48 30.31 1mxl h GLN 11 CO -0.01 0.00 0.78 1.28 -0.67 0.00 0.00 178.83 180.21 1mxl n LEU 12 N -2.94 2.42 -4.90 1.46 4.77 0.65 -4.94 117.00 113.53 1mxl n LEU 12 Ca 0.04 1.07 -0.30 0.00 -0.03 0.00 0.00 56.01 56.79 1mxl n LEU 12 Cb 0.52 -1.23 -0.04 0.00 -2.33 0.00 0.00 43.42 40.34 1mxl n LEU 12 CO 0.35 -0.55 0.15 0.42 -1.33 0.00 0.00 177.39 176.43 1mxl s THR 13 N 2.29 5.05 0.43 -5.08 -4.23 -1.26 -4.83 115.64 108.01 1mxl s THR 13 Ca 0.90 0.08 0.27 0.00 -1.18 0.00 0.00 61.69 61.76 1mxl s THR 13 Cb -0.92 -3.69 0.46 0.00 1.34 0.00 0.00 72.50 69.69 1mxl s THR 13 CO 0.53 -0.19 1.66 -0.33 -0.54 0.00 0.00 174.62 175.76 1mxl h GLU 14 N 2.09 0.16 -0.59 3.99 5.08 -1.95 0.77 114.58 124.13 1mxl h GLU 14 Ca -0.47 -0.01 0.09 0.00 -1.00 0.00 0.00 59.36 57.97 1mxl h GLU 14 Cb 1.18 -0.04 -0.11 0.00 0.50 0.00 0.00 28.75 30.29 1mxl h GLU 14 CO 0.68 0.11 -0.41 0.93 -1.00 0.00 0.00 179.01 179.32 1mxl h GLU 15 N 0.16 -0.20 0.00 2.33 5.08 -2.00 0.38 114.58 120.33 1mxl h GLU 15 Ca 0.76 0.01 -0.02 0.00 -1.00 0.00 0.00 59.36 59.12 1mxl h GLU 15 Cb 2.28 0.04 -0.00 0.00 0.50 0.00 0.00 28.75 31.57 1mxl h GLU 15 CO -0.39 -0.13 -0.11 1.96 -1.00 0.00 0.00 179.01 179.34 1mxl h GLN 16 N -0.20 0.00 -1.27 2.33 4.20 -1.29 -3.27 115.11 115.60 1mxl h GLN 16 Ca 0.20 0.00 0.37 0.00 0.06 0.00 0.00 58.65 59.28 1mxl h GLN 16 Cb 0.56 0.00 -0.05 0.00 0.30 0.00 0.00 27.48 28.29 1mxl h GLN 16 CO -0.69 0.59 1.19 0.87 -0.67 0.00 0.00 178.83 180.11 1mxl h LYS 17 N -1.00 0.00 -0.48 1.46 1.57 -1.01 1.12 116.57 118.22 1mxl h LYS 17 Ca -0.02 0.00 -0.09 0.00 -1.87 0.00 0.00 60.65 58.67 1mxl h LYS 17 Cb 0.63 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.92 1mxl h LYS 17 CO -0.01 0.00 -0.05 -0.91 -0.57 0.00 0.00 179.45 177.90 1mxl h ASN 18 N 0.00 0.83 0.49 0.86 2.35 -0.30 0.14 115.58 119.95 1mxl h ASN 18 Ca 0.61 -0.23 -0.30 0.00 -0.55 0.00 0.00 56.30 55.83 1mxl h ASN 18 Cb 2.97 -0.22 0.01 0.00 0.05 0.00 0.00 38.32 41.13 1mxl h ASN 18 CO -0.01 0.92 -1.37 1.05 -1.65 0.00 0.00 177.43 176.38 1mxl h GLU 19 N 0.77 0.36 -0.10 0.81 4.11 0.11 -3.31 114.58 117.34 1mxl h GLU 19 Ca 0.14 -0.61 -0.06 0.00 0.07 0.00 0.00 59.36 58.90 1mxl h GLU 19 Cb 0.54 0.23 -0.00 0.00 0.50 0.00 0.00 28.75 30.02 1mxl h GLU 19 CO 0.03 1.28 -0.16 0.74 0.07 0.00 0.00 179.01 180.98 1mxl h PHE 20 N 0.10 0.34 -1.07 2.06 0.04 -1.37 -2.94 116.94 114.10 1mxl h PHE 20 Ca -0.19 -0.12 0.31 0.00 2.80 0.00 0.00 57.97 60.77 1mxl h PHE 20 Cb 2.04 -0.07 -0.04 0.00 2.20 0.00 0.00 35.95 40.09 1mxl h PHE 20 CO 0.09 0.75 0.87 1.57 -0.60 0.00 0.00 178.31 180.98 1mxl h LYS 21 N -0.16 0.00 0.31 1.51 5.09 -0.83 -1.42 116.57 121.06 1mxl h LYS 21 Ca 0.01 0.00 -0.02 0.00 0.09 0.00 0.00 60.65 60.73 1mxl h LYS 21 Cb 0.72 0.00 0.00 0.00 0.10 0.00 0.00 32.23 33.06 1mxl h LYS 21 CO 0.04 0.00 -0.15 0.00 -2.09 0.00 0.00 179.45 177.25 1mxl h ALA 22 N 1.28 -0.66 -1.14 0.07 0.00 -1.60 -1.35 119.26 115.85 1mxl h ALA 22 Ca 0.51 -0.09 0.33 0.00 0.00 0.00 0.00 54.91 55.66 1mxl h ALA 22 Cb 2.24 0.16 -0.05 0.00 0.00 0.00 0.00 17.79 20.14 1mxl h ALA 22 CO -0.01 -0.63 0.82 0.00 0.00 0.00 0.00 179.25 179.44 1mxl h ALA 23 N -1.56 3.07 -0.08 0.00 0.00 -1.33 0.18 119.26 119.54 1mxl h ALA 23 Ca -0.04 -0.04 -0.07 0.00 0.00 0.00 0.00 54.91 54.76 1mxl h ALA 23 Cb 0.32 0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.20 1mxl h ALA 23 CO 0.07 -1.41 -0.22 0.35 0.00 0.00 0.00 179.25 178.04 1mxl h PHE 24 N 0.00 0.36 -0.65 0.00 3.57 -1.23 -1.30 116.94 117.69 1mxl h PHE 24 Ca 0.54 -0.14 0.11 0.00 3.53 0.00 0.00 57.97 62.01 1mxl h PHE 24 Cb 2.18 -0.06 -0.04 0.00 2.79 0.00 0.00 35.95 40.82 1mxl h PHE 24 CO 0.00 0.83 0.43 0.22 -2.23 0.00 0.00 178.31 177.57 1mxl h ASP 25 N -0.21 0.37 0.15 0.41 1.82 0.52 -2.04 116.42 117.44 1mxl h ASP 25 Ca -0.01 0.01 -0.21 0.00 -0.39 0.00 0.00 57.03 56.44 1mxl h ASP 25 Cb 0.84 -0.06 0.02 0.00 0.68 0.00 0.00 39.33 40.81 1mxl h ASP 25 CO 0.05 0.21 -0.92 0.40 -1.61 0.00 0.00 179.24 177.37 1mxl h ILE 26 N 0.41 1.46 0.00 2.25 5.03 -1.37 -2.17 117.51 123.13 1mxl h ILE 26 Ca 0.31 -2.53 0.00 0.00 -0.12 0.00 0.00 64.86 62.52 1mxl h ILE 26 Cb 0.65 3.12 0.00 0.00 -3.03 0.00 0.00 36.82 37.56 1mxl h ILE 26 CO -0.09 0.73 0.07 -0.26 -0.68 0.00 0.00 178.15 177.91 1mxl h PHE 27 N -0.25 0.00 0.00 1.37 -1.00 -0.55 -0.92 116.94 115.60 1mxl h PHE 27 Ca -0.16 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.62 1mxl h PHE 27 Cb 1.71 0.00 0.00 0.00 3.61 0.00 0.00 35.95 41.27 1mxl h PHE 27 CO 0.18 0.00 -0.09 1.33 -1.61 0.00 0.00 178.31 178.12 1mxl n VAL 28 N -2.62 1.44 0.17 -0.55 0.24 -0.89 -3.67 118.33 112.44 1mxl n VAL 28 Ca -0.02 -1.71 0.10 0.00 -2.04 0.00 0.00 64.34 60.67 1mxl n VAL 28 Cb 0.11 -0.02 0.54 0.00 -1.47 0.00 0.00 33.84 33.00 1mxl n VAL 28 CO 0.00 0.00 0.00 0.25 -2.14 0.00 0.00 176.83 174.94 1mxl h LEU 29 N 0.00 0.00 -1.96 1.34 6.46 -0.47 0.13 115.31 120.80 1mxl h LEU 29 Ca 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 57.88 57.76 1mxl h LEU 29 Cb 1.03 0.00 0.00 0.00 -0.73 0.00 0.00 40.66 40.96 1mxl h LEU 29 CO 0.00 0.00 0.00 0.61 -0.62 0.00 0.00 178.44 178.43 1mxl n GLY 30 N -1.28 0.71 3.75 3.75 0.00 -1.26 -4.99 105.19 105.86 1mxl n GLY 30 Ca -0.01 -0.13 -0.38 0.00 0.00 0.00 0.00 46.02 45.50 1mxl n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1mxl s ALA 31 N -0.64 3.54 -0.34 4.61 0.00 0.45 -4.96 121.76 124.42 1mxl s ALA 31 Ca 0.07 -0.22 0.23 0.00 0.00 0.00 0.00 51.96 52.04 1mxl s ALA 31 Cb 0.04 -2.56 0.12 0.00 0.00 0.00 0.00 23.12 20.72 1mxl s ALA 31 CO 0.06 0.12 1.18 1.49 0.00 0.00 0.00 175.76 178.61 1mxl h GLU 32 N 6.23 0.00 0.00 0.00 4.22 -1.91 -3.31 114.58 119.81 1mxl h GLU 32 Ca -0.43 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.01 1mxl h GLU 32 Cb 1.19 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.44 1mxl h GLU 32 CO 0.72 0.00 -0.87 -0.44 -2.18 0.00 0.00 179.01 176.25 1mxl h ASP 33 N 0.00 0.00 0.00 1.04 5.19 -1.95 -3.47 116.42 117.23 1mxl h ASP 33 Ca 0.00 -0.12 0.00 0.00 -0.62 0.00 0.00 57.03 56.29 1mxl h ASP 33 Cb 0.95 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.46 1mxl h ASP 33 CO 0.00 0.06 0.00 0.61 -3.12 0.00 0.00 179.24 176.79 1mxl n GLY 34 N 1.26 1.17 3.61 2.75 0.00 -1.25 -5.09 105.19 107.65 1mxl n GLY 34 Ca 0.01 -0.32 -0.29 0.00 0.00 0.00 0.00 46.02 45.42 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 -3.08 3.21 -0.20 0.00 1.01 0.86 -4.59 121.20 118.41 1mxl s ILE 36 Ca 0.15 -1.99 0.09 0.00 0.00 0.00 0.00 60.65 58.90 1mxl s ILE 36 Cb 0.01 -2.70 0.27 0.00 0.01 0.00 0.00 42.46 40.05 1mxl s ILE 36 CO 0.10 -0.35 1.32 -0.24 0.00 0.00 0.00 174.94 175.77 1mxl n SER 37 N -0.72 -1.07 0.00 3.58 2.88 -1.26 -2.43 113.62 114.59 1mxl n SER 37 Ca -0.07 -2.12 0.00 0.00 -1.33 0.00 0.00 58.87 55.35 1mxl n SER 37 Cb 0.59 0.46 0.00 0.00 -0.75 0.00 0.00 64.21 64.51 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 -0.89 0.00 -0.31 2.46 -2.24 -1.26 -4.50 114.28 107.54 1mxl n THR 38 Ca -0.20 0.00 0.16 0.00 -2.27 0.00 0.00 64.05 61.74 1mxl n THR 38 Cb 0.82 0.00 0.34 0.00 -2.10 0.00 0.00 70.33 69.39 1mxl n THR 38 CO 0.00 0.00 0.00 0.50 -0.57 0.00 0.00 175.07 175.00 1mxl h LYS 39 N 0.00 0.33 0.00 -0.78 3.64 -1.95 1.69 116.57 119.50 1mxl h LYS 39 Ca 0.00 -0.02 -0.15 0.00 -1.27 0.00 0.00 60.65 59.21 1mxl h LYS 39 Cb 0.00 -0.08 -0.03 0.00 -0.41 0.00 0.00 32.23 31.72 1mxl h LYS 39 CO 0.00 0.22 -1.30 0.93 -2.27 0.00 0.00 179.45 177.03 1mxl h GLU 40 N 0.34 0.00 0.00 1.90 4.39 -1.79 -3.36 114.58 116.07 1mxl h GLU 40 Ca 0.60 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 60.29 1mxl h GLU 40 Cb 1.22 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.87 1mxl h GLU 40 CO -0.58 0.28 -0.07 1.25 -1.16 0.00 0.00 179.01 178.73 1mxl h LEU 41 N 0.00 0.00 -1.53 1.33 5.85 -0.46 -3.29 115.31 117.21 1mxl h LEU 41 Ca -0.13 -0.40 0.16 0.00 0.84 0.00 0.00 57.88 58.34 1mxl h LEU 41 Cb 1.51 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 42.52 1mxl h LEU 41 CO 0.04 0.74 0.74 1.23 -0.34 0.00 0.00 178.44 180.86 1mxl h GLY 42 N -1.00 0.00 2.00 3.75 0.00 0.21 0.81 103.07 108.84 1mxl h GLY 42 Ca -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 47.33 47.28 1mxl h GLY 42 CO -0.01 0.00 -0.16 0.50 0.00 0.00 0.00 176.54 176.88 1mxl h LYS 43 N 0.00 0.00 0.00 4.80 1.57 -1.70 -2.54 116.57 118.70 1mxl h LYS 43 Ca 0.26 0.00 -0.26 0.00 -1.87 0.00 0.00 60.65 58.78 1mxl h LYS 43 Cb 1.74 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 34.01 1mxl h LYS 43 CO -0.00 0.16 -1.44 0.28 -0.57 0.00 0.00 179.45 177.87 1mxl h VAL 44 N 0.00 1.16 -0.29 0.50 2.07 0.49 -3.37 116.25 116.81 1mxl h VAL 44 Ca -0.00 -2.96 0.07 0.00 0.82 0.00 0.00 66.70 64.63 1mxl h VAL 44 Cb 0.30 2.57 -0.08 0.00 -1.52 0.00 0.00 31.29 32.57 1mxl h VAL 44 CO 0.02 0.66 -0.32 0.24 0.02 0.00 0.00 177.57 178.20 1mxl h MET 45 N 0.00 -0.29 -1.01 1.57 2.86 -1.34 0.84 114.93 117.56 1mxl h MET 45 Ca -0.18 0.02 0.23 0.00 -2.06 0.00 0.00 59.70 57.71 1mxl h MET 45 Cb 1.92 0.07 -0.12 0.00 0.06 0.00 0.00 31.60 33.53 1mxl h MET 45 CO 0.10 -0.19 0.61 0.07 1.06 0.00 0.00 176.91 178.55 1mxl h ARG 46 N -0.30 0.61 -0.09 1.72 0.11 -1.52 0.37 114.38 115.28 1mxl h ARG 46 Ca 0.14 -0.04 -0.21 0.00 0.10 0.00 0.00 59.98 59.98 1mxl h ARG 46 Cb 0.53 -0.14 0.00 0.00 1.11 0.00 0.00 29.97 31.48 1mxl h ARG 46 CO -0.46 0.40 -0.79 0.52 0.10 0.00 0.00 179.97 179.74 1mxl h MET 47 N 0.63 0.57 0.00 0.08 2.86 -0.73 -2.96 114.93 115.38 1mxl h MET 47 Ca 0.62 -0.49 -0.00 0.00 -2.06 0.00 0.00 59.70 57.76 1mxl h MET 47 Cb 1.14 0.11 -0.00 0.00 0.06 0.00 0.00 31.60 32.91 1mxl h MET 47 CO -0.43 1.12 -0.02 -0.07 1.06 0.00 0.00 176.91 178.57 1mxl h LEU 48 N 0.38 0.00 0.00 1.22 -0.00 0.46 -3.45 115.31 113.93 1mxl h LEU 48 Ca -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.83 1mxl h LEU 48 Cb 1.40 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 42.06 1mxl h LEU 48 CO 0.15 0.02 0.00 0.61 -0.00 0.00 0.00 178.44 179.22 1mxl n GLY 49 N -1.00 1.69 0.00 0.83 0.00 -0.29 -5.07 105.19 101.35 1mxl n GLY 49 Ca -0.03 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.99 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 -0.71 0.00 0.00 1.61 7.27 -0.58 -5.00 117.38 119.96 1mxl n GLN 50 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.07 1mxl n GLN 50 Cb 0.00 0.00 0.00 0.00 2.41 0.00 0.00 30.24 32.65 1mxl n GLN 50 CO 0.00 0.00 0.00 -1.71 0.07 0.00 0.00 177.06 175.42 1mxl n ASN 51 N 0.00 0.00 -4.69 1.69 5.15 -1.26 -2.40 115.26 113.75 1mxl n ASN 51 Ca 0.00 0.00 -0.42 0.00 -0.60 0.00 0.00 54.58 53.56 1mxl n ASN 51 Cb 0.00 0.00 -0.03 0.00 -0.53 0.00 0.00 39.78 39.22 1mxl n ASN 51 CO 0.00 0.00 0.00 -2.16 1.40 0.00 0.00 177.26 176.50 1mxl s PRO 52 N 0.00 4.31 1.18 1.20 0.04 -1.26 -5.01 135.00 135.46 1mxl s PRO 52 Ca 0.00 1.82 -0.17 0.00 0.04 0.00 0.00 61.00 62.68 1mxl s PRO 52 Cb 0.00 -3.58 0.24 0.00 0.04 0.00 0.00 34.50 31.19 1mxl s PRO 52 CO 0.00 -0.53 0.50 0.25 0.04 0.00 0.00 177.00 177.26 1mxl n THR 53 N 4.70 0.00 -0.07 1.26 -2.24 -1.26 -4.40 114.28 112.26 1mxl n THR 53 Ca 0.12 -0.09 -0.14 0.00 -2.27 0.00 0.00 64.05 61.67 1mxl n THR 53 Cb 0.45 -0.69 -0.03 0.00 -2.10 0.00 0.00 70.33 67.96 1mxl n THR 53 CO 0.00 0.00 0.00 1.55 -0.57 0.00 0.00 175.07 176.05 1mxl h PRO 54 N -2.92 0.86 -0.16 -0.78 0.13 -1.98 0.31 132.00 127.45 1mxl h PRO 54 Ca -0.35 -0.54 -0.08 0.00 -0.87 0.00 0.00 66.00 64.17 1mxl h PRO 54 Cb 1.04 0.06 -0.01 0.00 0.13 0.00 0.00 31.00 32.22 1mxl h PRO 54 CO 0.23 1.17 -0.24 0.93 -0.23 0.00 0.00 178.00 179.86 1mxl h GLU 55 N 0.66 0.29 0.00 0.86 5.08 -2.03 -2.89 114.58 116.55 1mxl h GLU 55 Ca 0.02 -0.10 -0.08 0.00 -1.00 0.00 0.00 59.36 58.20 1mxl h GLU 55 Cb 1.14 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 30.35 1mxl h GLU 55 CO 0.12 0.52 -1.26 -1.91 -1.00 0.00 0.00 179.01 175.49 1mxl n GLU 56 N -4.16 0.62 0.17 2.33 0.00 -1.16 -4.41 120.64 114.02 1mxl n GLU 56 Ca -0.01 0.14 -0.09 0.00 0.00 0.00 0.00 57.16 57.21 1mxl n GLU 56 Cb 0.36 -1.80 -0.05 0.00 0.00 0.00 0.00 31.44 29.96 1mxl n GLU 56 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.13 177.06 1mxl h LEU 57 N 0.00 -0.61 -1.92 4.31 3.38 -0.16 -1.95 115.31 118.35 1mxl h LEU 57 Ca -0.08 0.04 0.56 0.00 0.09 0.00 0.00 57.88 58.49 1mxl h LEU 57 Cb 1.26 0.19 -0.08 0.00 0.09 0.00 0.00 40.66 42.13 1mxl h LEU 57 CO 0.02 -0.33 1.42 -0.61 0.09 0.00 0.00 178.44 179.03 1mxl h GLN 58 N -0.52 0.00 -1.00 1.13 5.75 -1.77 0.50 115.11 119.21 1mxl h GLN 58 Ca -0.04 0.00 0.22 0.00 -0.15 0.00 0.00 58.65 58.68 1mxl h GLN 58 Cb 0.43 0.00 -0.10 0.00 1.07 0.00 0.00 27.48 28.88 1mxl h GLN 58 CO 0.01 0.00 0.62 1.49 -2.65 0.00 0.00 178.83 178.30 1mxl h GLU 59 N 0.00 0.57 -0.12 1.69 4.22 -1.57 0.15 114.58 119.52 1mxl h GLU 59 Ca 0.91 -0.03 -0.21 0.00 0.08 0.00 0.00 59.36 60.11 1mxl h GLU 59 Cb 3.74 -0.13 0.01 0.00 0.50 0.00 0.00 28.75 32.87 1mxl h GLU 59 CO -0.01 0.38 -0.77 0.52 -2.18 0.00 0.00 179.01 176.95 1mxl h MET 60 N 0.59 0.65 0.00 1.92 2.86 -0.12 -2.75 114.93 118.09 1mxl h MET 60 Ca 0.58 -0.54 -0.09 0.00 -2.06 0.00 0.00 59.70 57.59 1mxl h MET 60 Cb 1.14 0.11 -0.01 0.00 0.06 0.00 0.00 31.60 32.91 1mxl h MET 60 CO -0.34 1.16 -0.42 0.82 1.06 0.00 0.00 176.91 179.18 1mxl h ILE 61 N 0.45 1.19 0.00 -1.22 5.03 -0.96 -2.80 117.51 119.19 1mxl h ILE 61 Ca -0.05 -1.49 -0.10 0.00 -0.12 0.00 0.00 64.86 63.11 1mxl h ILE 61 Cb 1.38 1.83 -0.01 0.00 -3.03 0.00 0.00 36.82 36.98 1mxl h ILE 61 CO 0.15 0.41 -0.46 0.44 -0.68 0.00 0.00 178.15 178.02 1mxl h ASP 62 N 0.00 0.00 0.13 1.72 3.32 -0.76 -3.16 116.42 117.67 1mxl h ASP 62 Ca -0.00 0.00 -0.02 0.00 0.02 0.00 0.00 57.03 57.03 1mxl h ASP 62 Cb 0.80 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.34 1mxl h ASP 62 CO 0.05 0.46 -0.07 -0.33 -1.72 0.00 0.00 179.24 177.63 1mxl h GLU 63 N 0.00 0.00 -1.20 3.56 5.08 -1.20 -3.11 114.58 117.71 1mxl h GLU 63 Ca -0.00 0.00 -0.46 0.00 -1.00 0.00 0.00 59.36 57.90 1mxl h GLU 63 Cb 1.27 0.00 -0.41 0.00 0.50 0.00 0.00 28.75 30.11 1mxl h GLU 63 CO 0.06 0.07 -0.99 1.33 -1.00 0.00 0.00 179.01 178.48 1mxl n VAL 64 N -4.06 1.60 -4.02 3.13 0.24 -1.20 -5.02 118.33 109.00 1mxl n VAL 64 Ca -0.03 -3.86 -0.31 0.00 -2.04 0.00 0.00 64.34 58.10 1mxl n VAL 64 Cb 0.16 -0.16 -0.15 0.00 -1.47 0.00 0.00 33.84 32.22 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 -3.32 4.40 -0.00 -1.34 2.15 -1.18 -4.79 116.67 112.59 1mxl s ASP 65 Ca 0.36 -1.56 0.04 0.00 0.43 0.00 0.00 52.55 51.81 1mxl s ASP 65 Cb 0.43 -1.47 0.11 0.00 -0.30 0.00 0.00 42.92 41.69 1mxl s ASP 65 CO -0.06 -0.26 1.04 -0.62 -0.17 0.00 0.00 175.17 175.11 1mxl n GLU 66 N 4.45 1.32 0.00 4.34 4.71 -1.26 -3.44 120.64 130.75 1mxl n GLU 66 Ca -0.08 -0.44 0.00 0.00 -0.01 0.00 0.00 57.16 56.62 1mxl n GLU 66 Cb 0.42 -1.16 0.00 0.00 -1.01 0.00 0.00 31.44 29.70 1mxl n GLU 66 CO 0.00 0.00 0.00 -0.40 0.09 0.00 0.00 177.13 176.82 1mxl n ASP 67 N -0.12 0.01 -4.09 1.62 5.68 -1.26 -5.02 116.55 113.37 1mxl n ASP 67 Ca 0.04 -1.01 -0.31 0.00 -0.50 0.00 0.00 54.79 53.02 1mxl n ASP 67 Cb 0.14 0.00 -0.04 0.00 -1.14 0.00 0.00 41.12 40.08 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 -0.33 0.00 6.12 0.00 -1.22 -4.83 105.19 104.93 1mxl n GLY 68 Ca 0.00 0.21 0.10 0.00 0.00 0.00 0.00 46.02 46.33 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 -2.81 0.58 0.00 1.61 3.41 -1.26 -4.97 113.62 110.18 1mxl n SER 69 Ca -0.27 -0.51 0.00 0.00 -0.26 0.00 0.00 58.87 57.82 1mxl n SER 69 Cb 0.67 1.46 0.00 0.00 -0.26 0.00 0.00 64.21 66.08 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 1.40 0.42 3.09 5.00 0.00 -1.26 -5.04 105.19 108.79 1mxl n GLY 70 Ca 0.00 -0.99 -0.09 0.00 0.00 0.00 0.00 46.02 44.94 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 -2.00 0.13 0.16 2.61 -4.23 -1.26 -4.52 115.64 106.53 1mxl s THR 71 Ca 0.00 -1.10 0.09 0.00 -1.18 0.00 0.00 61.69 59.50 1mxl s THR 71 Cb 0.00 -0.80 -0.04 0.00 1.34 0.00 0.00 72.50 73.00 1mxl s THR 71 CO 0.00 -0.61 -0.20 -0.69 -0.54 0.00 0.00 174.62 172.59 1mxl s VAL 72 N -2.42 1.89 0.22 2.29 1.01 -1.02 -4.85 120.40 117.52 1mxl s VAL 72 Ca -0.07 -1.89 -0.01 0.00 0.00 0.00 0.00 61.98 60.01 1mxl s VAL 72 Cb -0.02 -1.86 -0.04 0.00 0.00 0.00 0.00 36.38 34.46 1mxl s VAL 72 CO -0.04 -0.25 0.18 -0.62 0.00 0.00 0.00 175.10 174.37 1mxl s ASP 73 N -2.58 0.30 0.60 3.32 -1.08 -1.26 -0.10 116.67 115.88 1mxl s ASP 73 Ca 0.15 -1.39 0.27 0.00 -0.52 0.00 0.00 52.55 51.06 1mxl s ASP 73 Cb -0.07 0.42 1.08 0.00 -1.46 0.00 0.00 42.92 42.90 1mxl s ASP 73 CO 0.07 -0.89 1.47 0.15 0.52 0.00 0.00 175.17 176.49 1mxl h PHE 74 N 2.54 0.00 0.00 -5.34 3.57 -1.97 1.78 116.94 117.51 1mxl h PHE 74 Ca -0.34 0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.15 1mxl h PHE 74 Cb 1.25 0.00 -0.00 0.00 2.79 0.00 0.00 35.95 39.99 1mxl h PHE 74 CO 0.51 0.00 -0.07 0.22 -2.23 0.00 0.00 178.31 176.73 1mxl h ASP 75 N 0.00 0.00 1.28 0.41 1.82 -1.98 -3.21 116.42 114.74 1mxl h ASP 75 Ca 0.41 -0.33 -0.11 0.00 -0.39 0.00 0.00 57.03 56.61 1mxl h ASP 75 Cb 2.42 0.00 -0.02 0.00 0.68 0.00 0.00 39.33 42.42 1mxl h ASP 75 CO -0.00 0.70 -0.54 -0.33 -1.61 0.00 0.00 179.24 177.46 1mxl h GLU 76 N -1.00 0.00 -0.53 0.28 5.08 -1.31 -3.27 114.58 113.83 1mxl h GLU 76 Ca -0.01 0.00 -0.05 0.00 -1.00 0.00 0.00 59.36 58.30 1mxl h GLU 76 Cb 0.38 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.61 1mxl h GLU 76 CO -0.01 0.54 0.14 0.35 -1.00 0.00 0.00 179.01 179.04 1mxl h PHE 77 N 0.00 0.88 -0.78 4.33 3.57 0.24 -2.86 116.94 122.32 1mxl h PHE 77 Ca -0.01 -0.10 0.03 0.00 3.53 0.00 0.00 57.97 61.43 1mxl h PHE 77 Cb 1.33 -0.25 -0.05 0.00 2.79 0.00 0.00 35.95 39.77 1mxl h PHE 77 CO 0.00 0.76 0.50 -0.07 -2.23 0.00 0.00 178.31 177.27 1mxl h LEU 78 N 0.74 0.82 -1.27 0.59 3.38 -1.60 -1.61 115.31 116.36 1mxl h LEU 78 Ca 0.17 -0.00 0.14 0.00 0.09 0.00 0.00 57.88 58.28 1mxl h LEU 78 Cb 0.32 -0.18 -0.07 0.00 0.09 0.00 0.00 40.66 40.81 1mxl h LEU 78 CO -0.00 0.57 0.58 0.58 0.09 0.00 0.00 178.44 180.26 1mxl h VAL 79 N 0.97 0.83 -0.15 1.22 2.07 -1.60 0.18 116.25 119.78 1mxl h VAL 79 Ca 0.31 -0.24 0.04 0.00 0.82 0.00 0.00 66.70 67.64 1mxl h VAL 79 Cb 0.01 0.07 -0.01 0.00 -1.52 0.00 0.00 31.29 29.85 1mxl h VAL 79 CO -0.11 0.13 0.12 -0.03 0.02 0.00 0.00 177.57 177.70 1mxl h MET 80 N 0.70 0.00 0.08 1.57 -1.53 -1.24 -1.52 114.93 112.99 1mxl h MET 80 Ca 0.45 0.00 -0.30 0.00 -3.44 0.00 0.00 59.70 56.42 1mxl h MET 80 Cb 0.72 0.00 -0.02 0.00 -0.55 0.00 0.00 31.60 31.75 1mxl h MET 80 CO -0.21 0.00 -1.54 0.52 0.14 0.00 0.00 176.91 175.82 1mxl h MET 81 N 0.00 0.17 -0.43 0.39 2.07 -0.69 -3.35 114.93 113.09 1mxl h MET 81 Ca 0.07 -0.30 -0.07 0.00 -2.07 0.00 0.00 59.70 57.33 1mxl h MET 81 Cb 0.32 0.11 -0.02 0.00 -1.87 0.00 0.00 31.60 30.14 1mxl h MET 81 CO -0.00 0.99 0.00 0.28 1.07 0.00 0.00 176.91 179.25 1mxl h VAL 82 N 0.05 1.26 0.00 -2.22 2.07 -0.81 -2.29 116.25 114.31 1mxl h VAL 82 Ca -0.24 -1.03 0.00 0.00 0.82 0.00 0.00 66.70 66.26 1mxl h VAL 82 Cb 1.99 1.08 0.00 0.00 -1.52 0.00 0.00 31.29 32.84 1mxl h VAL 82 CO 0.14 0.35 0.03 0.03 0.02 0.00 0.00 177.57 178.14 1mxl h ARG 83 N 0.59 0.00 0.00 1.57 3.08 -1.46 0.23 114.38 118.39 1mxl h ARG 83 Ca 0.12 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.17 1mxl h ARG 83 Cb 0.49 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.54 1mxl h ARG 83 CO 0.02 0.00 -1.43 0.00 -1.07 0.00 0.00 179.97 177.49 1mxl s MET 85 N -3.18 0.67 0.00 0.00 -1.94 0.07 -4.96 119.30 109.95 1mxl s MET 85 Ca 0.01 1.27 0.00 0.00 -1.71 0.00 0.00 55.69 55.26 1mxl s MET 85 Cb 0.15 -1.71 0.00 0.00 2.01 0.00 0.00 34.83 35.28 1mxl s MET 85 CO 0.86 -2.78 0.00 1.63 -0.01 0.00 0.00 175.02 174.72 1mxl n LYS 86 N -4.31 0.00 -2.67 2.03 5.02 -1.26 -5.01 118.16 111.96 1mxl n LYS 86 Ca 0.09 0.00 -0.04 0.00 -2.02 0.00 0.00 58.31 56.34 1mxl n LYS 86 Cb 0.53 -0.47 0.04 0.00 -0.02 0.00 0.00 35.03 35.11 1mxl n LYS 86 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 1mxl n ASP 87 N -1.48 -1.35 -4.24 4.39 2.03 -1.26 -5.09 116.55 109.56 1mxl n ASP 87 Ca 0.00 -1.95 -0.43 0.00 0.52 0.00 0.00 54.79 52.93 1mxl n ASP 87 Cb 0.00 1.10 -0.05 0.00 -0.72 0.00 0.00 41.12 41.46 1mxl n ASP 87 CO 0.00 0.00 0.00 -1.81 -1.92 0.00 0.00 177.20 173.47 1mxl s ASP 88 N -0.41 6.20 0.00 1.67 1.01 -1.26 -5.35 116.67 118.53 1mxl s ASP 88 Ca 0.12 -2.81 0.05 0.00 0.71 0.00 0.00 52.55 50.61 1mxl s ASP 88 Cb 0.18 -2.07 0.04 0.00 1.01 0.00 0.00 42.92 42.08 1mxl s ASP 88 CO -0.07 -0.48 0.65 -0.24 0.21 0.00 0.00 175.17 175.24