#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 0.74 -1.92 6.12 9.92 -1.26 -4.85 116.55 125.30 1mxl n ASP 2 Ca 0.00 1.15 -0.12 0.00 -0.53 0.00 0.00 54.79 55.30 1mxl n ASP 2 Cb 0.00 -1.17 0.24 0.00 -0.64 0.00 0.00 41.12 39.55 1mxl n ASP 2 CO 0.00 0.00 0.00 0.47 0.13 0.00 0.00 177.20 177.80 1mxl n ASP 3 N 1.69 4.10 0.00 -2.24 9.92 -1.26 -4.48 116.55 124.28 1mxl n ASP 3 Ca 0.14 -3.43 0.10 0.00 -0.53 0.00 0.00 54.79 51.07 1mxl n ASP 3 Cb 0.27 -0.76 0.52 0.00 -0.64 0.00 0.00 41.12 40.51 1mxl n ASP 3 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1mxl n ILE 4 N -0.66 0.26 -0.11 0.53 3.06 -1.26 -3.29 119.36 117.89 1mxl n ILE 4 Ca 0.46 0.06 -0.24 0.00 -2.50 0.00 0.00 62.75 60.53 1mxl n ILE 4 Cb 1.43 -0.75 -0.11 0.00 0.54 0.00 0.00 39.64 40.74 1mxl n ILE 4 CO 0.00 0.00 0.00 -1.22 -2.50 0.00 0.00 176.55 172.83 1mxl n TYR 5 N -1.17 0.65 0.02 9.51 4.02 -1.26 -3.96 117.16 124.96 1mxl n TYR 5 Ca 0.11 0.25 0.21 0.00 -0.01 0.00 0.00 57.90 58.46 1mxl n TYR 5 Cb 0.12 -1.07 0.56 0.00 -0.02 0.00 0.00 39.34 38.93 1mxl n TYR 5 CO 0.00 0.00 0.00 0.87 -1.01 0.00 0.00 176.86 176.72 1mxl h LYS 6 N -0.81 0.00 0.04 -0.72 1.57 -1.90 0.20 116.57 114.95 1mxl h LYS 6 Ca -0.49 0.00 -0.07 0.00 -1.87 0.00 0.00 60.65 58.22 1mxl h LYS 6 Cb 1.53 0.00 0.01 0.00 0.08 0.00 0.00 32.23 33.85 1mxl h LYS 6 CO -0.24 0.00 -0.32 0.00 -0.57 0.00 0.00 179.45 178.32 1mxl h ALA 7 N 0.95 -0.02 -0.24 3.86 0.00 -1.71 -3.24 119.26 118.85 1mxl h ALA 7 Ca 0.28 -0.55 0.07 0.00 0.00 0.00 0.00 54.91 54.70 1mxl h ALA 7 Cb 1.87 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 19.68 1mxl h ALA 7 CO -0.00 0.14 0.27 0.00 0.00 0.00 0.00 179.25 179.65 1mxl h ALA 8 N 0.09 1.87 -0.06 0.00 0.00 -0.74 -1.55 119.26 118.87 1mxl h ALA 8 Ca -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.84 1mxl h ALA 8 Cb 1.20 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 19.01 1mxl h ALA 8 CO 0.06 -0.39 -0.01 0.28 0.00 0.00 0.00 179.25 179.19 1mxl h VAL 9 N 0.00 1.28 -0.19 0.00 2.07 -1.50 -2.66 116.25 115.25 1mxl h VAL 9 Ca 0.11 -0.86 0.05 0.00 0.82 0.00 0.00 66.70 66.83 1mxl h VAL 9 Cb 0.65 1.74 -0.01 0.00 -1.52 0.00 0.00 31.29 32.15 1mxl h VAL 9 CO -0.00 0.24 0.29 -0.08 0.02 0.00 0.00 177.57 178.04 1mxl h GLU 10 N -0.21 0.00 0.00 1.57 4.81 -1.35 0.36 114.58 119.76 1mxl h GLU 10 Ca 0.02 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.25 1mxl h GLU 10 Cb 0.38 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.76 1mxl h GLU 10 CO 0.00 0.00 0.00 1.96 -0.73 0.00 0.00 179.01 180.24 1mxl h GLN 11 N 0.00 0.00 -6.35 1.92 4.20 -1.45 -3.46 115.11 109.98 1mxl h GLN 11 Ca 0.09 0.00 -0.41 0.00 0.06 0.00 0.00 58.65 58.39 1mxl h GLN 11 Cb 0.67 0.00 0.22 0.00 0.30 0.00 0.00 27.48 28.67 1mxl h GLN 11 CO -0.00 0.00 -1.33 1.28 -0.67 0.00 0.00 178.83 178.11 1mxl n LEU 12 N -2.44 -2.33 -4.48 1.46 4.77 0.13 -5.00 117.00 109.10 1mxl n LEU 12 Ca 0.05 -0.15 -0.24 0.00 -0.03 0.00 0.00 56.01 55.64 1mxl n LEU 12 Cb 0.44 -0.79 -0.10 0.00 -2.33 0.00 0.00 43.42 40.64 1mxl n LEU 12 CO 0.31 -2.93 -0.47 0.42 -1.33 0.00 0.00 177.39 173.39 1mxl s THR 13 N -2.14 2.59 0.10 -5.08 -4.23 -1.26 -5.00 115.64 100.62 1mxl s THR 13 Ca 0.46 -2.27 -0.35 0.00 -1.18 0.00 0.00 61.69 58.35 1mxl s THR 13 Cb -0.05 -2.34 -0.15 0.00 1.34 0.00 0.00 72.50 71.30 1mxl s THR 13 CO 0.58 -0.34 1.56 -0.08 -0.54 0.00 0.00 174.62 175.80 1mxl h GLU 14 N 2.40 -0.79 -0.31 3.99 4.57 -1.99 0.87 114.58 123.32 1mxl h GLU 14 Ca -0.42 0.05 0.06 0.00 -1.18 0.00 0.00 59.36 57.88 1mxl h GLU 14 Cb 1.25 0.18 -0.08 0.00 -0.16 0.00 0.00 28.75 29.94 1mxl h GLU 14 CO 0.58 -0.53 -0.42 0.93 -1.18 0.00 0.00 179.01 178.39 1mxl h GLU 15 N -0.82 -0.36 -0.53 1.92 5.08 -1.99 -0.73 114.58 117.14 1mxl h GLU 15 Ca -0.02 0.02 0.10 0.00 -1.00 0.00 0.00 59.36 58.46 1mxl h GLU 15 Cb 0.79 0.08 -0.08 0.00 0.50 0.00 0.00 28.75 30.04 1mxl h GLU 15 CO -0.22 -0.24 0.10 0.37 -1.00 0.00 0.00 179.01 178.01 1mxl h GLN 16 N -0.38 0.23 -0.97 2.33 5.75 -1.89 -0.29 115.11 119.88 1mxl h GLN 16 Ca 0.12 -0.01 0.14 0.00 -0.15 0.00 0.00 58.65 58.74 1mxl h GLN 16 Cb 0.59 -0.05 -0.08 0.00 1.07 0.00 0.00 27.48 29.01 1mxl h GLN 16 CO -0.51 0.15 0.61 0.87 -2.65 0.00 0.00 178.83 177.30 1mxl h LYS 17 N 0.24 0.85 0.00 1.69 6.56 0.58 0.41 116.57 126.89 1mxl h LYS 17 Ca 0.27 -0.05 0.00 0.00 -1.06 0.00 0.00 60.65 59.81 1mxl h LYS 17 Cb 0.38 -0.19 0.00 0.00 -0.57 0.00 0.00 32.23 31.85 1mxl h LYS 17 CO -0.36 0.56 0.00 0.09 -2.06 0.00 0.00 179.45 177.68 1mxl n ASN 18 N -4.63 0.64 -0.00 0.86 3.02 -0.16 -2.49 115.26 112.51 1mxl n ASN 18 Ca 0.19 0.64 -0.17 0.00 -0.03 0.00 0.00 54.58 55.21 1mxl n ASN 18 Cb 0.43 -0.78 -0.14 0.00 -0.61 0.00 0.00 39.78 38.68 1mxl n ASN 18 CO 0.00 0.00 0.00 -0.08 -2.62 0.00 0.00 177.26 174.56 1mxl h GLU 19 N 0.00 0.19 -0.43 3.52 4.22 0.26 -3.33 114.58 119.00 1mxl h GLU 19 Ca 0.00 -0.30 -0.13 0.00 0.08 0.00 0.00 59.36 59.01 1mxl h GLU 19 Cb 0.40 0.11 -0.01 0.00 0.50 0.00 0.00 28.75 29.75 1mxl h GLU 19 CO 0.00 1.12 -0.24 0.74 -2.18 0.00 0.00 179.01 178.45 1mxl h PHE 20 N -0.58 1.03 -1.04 0.92 0.04 -1.44 -2.76 116.94 113.10 1mxl h PHE 20 Ca -0.08 -0.25 0.30 0.00 2.80 0.00 0.00 57.97 60.74 1mxl h PHE 20 Cb 1.34 -0.24 -0.04 0.00 2.20 0.00 0.00 35.95 39.21 1mxl h PHE 20 CO 0.22 1.04 1.04 1.57 -0.60 0.00 0.00 178.31 181.57 1mxl h LYS 21 N 0.77 0.00 0.40 1.51 5.09 -1.60 -0.53 116.57 122.22 1mxl h LYS 21 Ca 0.10 0.00 -0.02 0.00 0.09 0.00 0.00 60.65 60.82 1mxl h LYS 21 Cb 0.79 0.00 0.00 0.00 0.10 0.00 0.00 32.23 33.13 1mxl h LYS 21 CO 0.07 0.00 -0.19 0.00 -2.09 0.00 0.00 179.45 177.23 1mxl h ALA 22 N 0.91 -0.68 -0.92 0.07 0.00 -1.63 -2.66 119.26 114.35 1mxl h ALA 22 Ca 0.50 -0.12 0.22 0.00 0.00 0.00 0.00 54.91 55.51 1mxl h ALA 22 Cb 2.56 0.21 -0.12 0.00 0.00 0.00 0.00 17.79 20.44 1mxl h ALA 22 CO -0.01 -0.64 0.46 0.00 0.00 0.00 0.00 179.25 179.07 1mxl h ALA 23 N -1.40 1.53 -0.94 0.00 0.00 -1.26 0.24 119.26 117.42 1mxl h ALA 23 Ca -0.06 0.14 0.01 0.00 0.00 0.00 0.00 54.91 55.01 1mxl h ALA 23 Cb 0.42 0.09 -0.05 0.00 0.00 0.00 0.00 17.79 18.24 1mxl h ALA 23 CO 0.09 -0.29 0.62 0.35 0.00 0.00 0.00 179.25 180.03 1mxl h PHE 24 N 0.48 1.18 -0.21 0.00 3.57 -1.48 0.34 116.94 120.83 1mxl h PHE 24 Ca 0.58 0.03 -0.14 0.00 3.53 0.00 0.00 57.97 61.97 1mxl h PHE 24 Cb 1.06 -0.40 -0.01 0.00 2.79 0.00 0.00 35.95 39.40 1mxl h PHE 24 CO -0.09 0.73 -0.44 0.22 -2.23 0.00 0.00 178.31 176.50 1mxl h ASP 25 N 1.27 0.55 0.57 0.41 3.58 -0.19 -3.17 116.42 119.44 1mxl h ASP 25 Ca 0.35 -0.26 -0.28 0.00 0.42 0.00 0.00 57.03 57.27 1mxl h ASP 25 Cb -0.13 -0.16 0.01 0.00 1.72 0.00 0.00 39.33 40.77 1mxl h ASP 25 CO -0.08 0.92 -1.24 0.40 -2.88 0.00 0.00 179.24 176.36 1mxl h ILE 26 N 0.42 1.47 0.00 2.25 5.03 -0.69 -3.05 117.51 122.94 1mxl h ILE 26 Ca 0.03 -2.98 0.00 0.00 -0.12 0.00 0.00 64.86 61.79 1mxl h ILE 26 Cb 0.94 2.91 0.00 0.00 -3.03 0.00 0.00 36.82 37.65 1mxl h ILE 26 CO 0.08 0.87 0.03 -0.26 -0.68 0.00 0.00 178.15 178.19 1mxl h PHE 27 N 0.09 0.00 0.00 1.37 0.04 -0.31 -1.42 116.94 116.72 1mxl h PHE 27 Ca -0.14 0.00 -0.01 0.00 2.80 0.00 0.00 57.97 60.62 1mxl h PHE 27 Cb 1.96 0.00 -0.02 0.00 2.20 0.00 0.00 35.95 40.09 1mxl h PHE 27 CO 0.07 0.00 -0.25 1.33 -0.60 0.00 0.00 178.31 178.86 1mxl n VAL 28 N -2.53 1.63 -1.58 -0.55 0.24 -1.20 -3.60 118.33 110.73 1mxl n VAL 28 Ca -0.02 -2.17 -0.37 0.00 -2.04 0.00 0.00 64.34 59.75 1mxl n VAL 28 Cb 0.07 -0.07 -0.03 0.00 -1.47 0.00 0.00 33.84 32.34 1mxl n VAL 28 CO 0.00 0.00 0.00 -0.22 -2.14 0.00 0.00 176.83 174.47 1mxl s LEU 29 N -2.44 3.41 0.00 1.34 0.20 -0.54 -0.96 118.68 119.69 1mxl s LEU 29 Ca 0.30 1.12 0.00 0.00 0.69 0.00 0.00 54.13 56.24 1mxl s LEU 29 Cb 0.27 -2.60 0.00 0.00 -0.43 0.00 0.00 46.19 43.44 1mxl s LEU 29 CO -0.01 -2.78 0.00 0.61 -0.29 0.00 0.00 176.35 173.87 1mxl n GLY 30 N 5.97 1.41 3.24 7.98 0.00 -1.26 -5.05 105.19 117.48 1mxl n GLY 30 Ca 0.35 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 46.03 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 -0.01 -3.88 0.10 4.61 0.00 -0.13 -4.93 120.51 116.27 1mxl n ALA 31 Ca 0.00 -0.71 0.04 0.00 0.00 0.00 0.00 53.44 52.78 1mxl n ALA 31 Cb 0.00 -1.50 -0.06 0.00 0.00 0.00 0.00 19.45 17.88 1mxl n ALA 31 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 1mxl n GLU 32 N -0.03 1.26 0.00 0.00 2.13 -1.26 -4.50 120.64 118.24 1mxl n GLU 32 Ca 0.03 -0.06 0.11 0.00 0.66 0.00 0.00 57.16 57.90 1mxl n GLU 32 Cb 0.56 -1.14 0.03 0.00 0.27 0.00 0.00 31.44 31.17 1mxl n GLU 32 CO 0.00 0.00 0.00 -0.25 -0.41 0.00 0.00 177.13 176.47 1mxl n ASP 33 N -1.66 1.15 -0.20 4.31 8.00 -1.26 -4.94 116.55 121.96 1mxl n ASP 33 Ca -0.01 -0.97 -0.03 0.00 0.71 0.00 0.00 54.79 54.50 1mxl n ASP 33 Cb 0.21 0.63 -0.01 0.00 -0.02 0.00 0.00 41.12 41.93 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 1.46 0.59 0.93 0.44 0.00 -1.26 -5.01 105.19 102.35 1mxl n GLY 34 Ca 0.06 -0.59 -0.08 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 -1.61 3.20 -0.07 0.00 1.01 -1.14 -4.62 121.20 117.97 1mxl s ILE 36 Ca 0.02 -1.73 0.04 0.00 0.00 0.00 0.00 60.65 58.97 1mxl s ILE 36 Cb 0.00 -2.61 0.11 0.00 0.01 0.00 0.00 42.46 39.97 1mxl s ILE 36 CO 0.01 -0.17 1.11 -1.20 0.00 0.00 0.00 174.94 174.70 1mxl n SER 37 N -0.14 -0.95 0.00 3.58 7.64 -1.26 -3.02 113.62 119.46 1mxl n SER 37 Ca -0.10 -2.04 0.00 0.00 1.01 0.00 0.00 58.87 57.74 1mxl n SER 37 Cb 0.56 0.33 0.00 0.00 -1.01 0.00 0.00 64.21 64.09 1mxl n SER 37 CO 0.00 0.00 0.00 0.35 -3.01 0.00 0.00 175.04 172.38 1mxl n THR 38 N -0.28 0.00 -0.35 0.44 -2.24 -1.26 -4.55 114.28 106.03 1mxl n THR 38 Ca -0.24 0.00 0.29 0.00 -2.27 0.00 0.00 64.05 61.83 1mxl n THR 38 Cb 0.76 0.00 0.60 0.00 -2.10 0.00 0.00 70.33 69.59 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 0.22 0.05 -0.78 1.79 -1.95 0.71 116.57 116.61 1mxl h LYS 39 Ca 0.00 -0.01 -0.35 0.00 -2.18 0.00 0.00 60.65 58.10 1mxl h LYS 39 Cb 0.00 -0.05 -0.04 0.00 -1.58 0.00 0.00 32.23 30.55 1mxl h LYS 39 CO 0.00 0.15 -2.10 0.39 -1.08 0.00 0.00 179.45 176.81 1mxl n GLU 40 N -4.52 0.69 0.28 3.15 -0.58 -1.26 -4.00 120.64 114.41 1mxl n GLU 40 Ca 0.28 0.20 -0.13 0.00 -0.42 0.00 0.00 57.16 57.09 1mxl n GLU 40 Cb 1.10 -1.66 -0.07 0.00 -0.57 0.00 0.00 31.44 30.24 1mxl n GLU 40 CO 0.00 0.00 0.00 1.25 -0.48 0.00 0.00 177.13 177.90 1mxl h LEU 41 N 0.03 -0.64 -1.74 -4.62 7.12 -1.03 -2.90 115.31 111.53 1mxl h LEU 41 Ca -0.44 -0.02 0.07 0.00 0.13 0.00 0.00 57.88 57.61 1mxl h LEU 41 Cb 2.03 0.17 -0.01 0.00 -0.53 0.00 0.00 40.66 42.32 1mxl h LEU 41 CO 0.04 -0.25 0.50 1.23 -0.13 0.00 0.00 178.44 179.83 1mxl h GLY 42 N -1.12 0.00 1.77 3.75 0.00 0.10 0.19 103.07 107.75 1mxl h GLY 42 Ca -0.08 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.25 1mxl h GLY 42 CO 0.13 0.00 0.12 1.70 0.00 0.00 0.00 176.54 178.48 1mxl h LYS 43 N 0.00 0.31 0.08 4.80 3.64 -1.64 -1.99 116.57 121.77 1mxl h LYS 43 Ca 0.11 -0.03 -0.25 0.00 -1.27 0.00 0.00 60.65 59.21 1mxl h LYS 43 Cb 1.10 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.85 1mxl h LYS 43 CO -0.00 0.24 -1.15 0.28 -2.27 0.00 0.00 179.45 176.54 1mxl h VAL 44 N 0.31 1.58 -0.70 2.00 2.07 -0.74 -3.33 116.25 117.45 1mxl h VAL 44 Ca 0.08 -3.20 0.12 0.00 0.82 0.00 0.00 66.70 64.53 1mxl h VAL 44 Cb 0.03 2.91 -0.13 0.00 -1.52 0.00 0.00 31.29 32.58 1mxl h VAL 44 CO -0.01 0.93 -0.31 0.24 0.02 0.00 0.00 177.57 178.44 1mxl h MET 45 N 0.05 -0.09 0.00 1.57 2.86 -1.36 1.57 114.93 119.53 1mxl h MET 45 Ca -0.09 0.01 -0.00 0.00 -2.06 0.00 0.00 59.70 57.55 1mxl h MET 45 Cb 1.90 0.02 -0.00 0.00 0.06 0.00 0.00 31.60 33.58 1mxl h MET 45 CO 0.18 -0.06 -0.01 0.07 1.06 0.00 0.00 176.91 178.14 1mxl h ARG 46 N -0.10 0.00 0.10 1.72 -0.00 -1.57 0.13 114.38 114.67 1mxl h ARG 46 Ca 0.28 0.00 -0.31 0.00 -0.00 0.00 0.00 59.98 59.95 1mxl h ARG 46 Cb 0.56 0.00 -0.01 0.00 -0.00 0.00 0.00 29.97 30.52 1mxl h ARG 46 CO -0.75 0.01 -1.61 1.98 -0.00 0.00 0.00 179.97 179.60 1mxl h MET 47 N 0.00 0.21 0.00 0.08 4.05 0.19 -3.29 114.93 116.18 1mxl h MET 47 Ca -0.00 -0.37 0.00 0.00 -0.28 0.00 0.00 59.70 59.05 1mxl h MET 47 Cb 0.09 0.14 0.00 0.00 -0.80 0.00 0.00 31.60 31.03 1mxl h MET 47 CO 0.00 1.04 0.00 1.28 0.23 0.00 0.00 176.91 179.47 1mxl n LEU 48 N -3.40 0.00 0.00 3.39 4.77 0.12 -4.85 117.00 117.03 1mxl n LEU 48 Ca -0.18 0.45 0.00 0.00 -0.03 0.00 0.00 56.01 56.25 1mxl n LEU 48 Cb 1.04 -0.45 0.00 0.00 -2.33 0.00 0.00 43.42 41.68 1mxl n LEU 48 CO 0.49 -0.10 0.00 0.61 -1.33 0.00 0.00 177.39 177.06 1mxl n GLY 49 N 0.84 1.56 0.14 -0.72 0.00 -0.88 -5.08 105.19 101.04 1mxl n GLY 49 Ca 0.07 -0.15 -0.01 0.00 0.00 0.00 0.00 46.02 45.93 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 -1.24 0.25 -2.67 1.61 -0.06 0.40 -5.01 117.38 110.67 1mxl n GLN 50 Ca 0.00 -0.14 0.01 0.00 -2.00 0.00 0.00 57.00 54.87 1mxl n GLN 50 Cb 0.07 0.11 0.01 0.00 -4.06 0.00 0.00 30.24 26.37 1mxl n GLN 50 CO 0.00 0.00 0.00 0.54 -0.20 0.00 0.00 177.06 177.40 1mxl s ASN 51 N -1.10 -0.06 0.96 1.69 2.20 -1.26 -2.87 114.94 114.50 1mxl s ASN 51 Ca 0.01 -0.04 -0.13 0.00 -0.94 0.00 0.00 52.86 51.77 1mxl s ASN 51 Cb 0.00 0.08 0.16 0.00 -2.00 0.00 0.00 41.25 39.49 1mxl s ASN 51 CO 0.01 -0.01 1.13 -2.16 -2.94 0.00 0.00 177.10 173.14 1mxl s PRO 52 N 1.81 0.76 0.68 3.55 0.04 -1.26 -5.06 135.00 135.52 1mxl s PRO 52 Ca 0.16 0.29 -0.05 0.00 0.04 0.00 0.00 61.00 61.44 1mxl s PRO 52 Cb 0.07 -1.80 0.06 0.00 0.04 0.00 0.00 34.50 32.88 1mxl s PRO 52 CO -0.16 -2.46 0.97 0.95 0.04 0.00 0.00 177.00 176.35 1mxl s THR 53 N -3.21 2.34 0.11 1.26 -4.23 -1.26 -4.92 115.64 105.73 1mxl s THR 53 Ca 0.65 -0.37 -0.08 0.00 -1.18 0.00 0.00 61.69 60.71 1mxl s THR 53 Cb -0.15 -2.97 -0.20 0.00 1.34 0.00 0.00 72.50 70.52 1mxl s THR 53 CO 0.55 0.00 1.26 1.55 -0.54 0.00 0.00 174.62 177.43 1mxl h PRO 54 N -0.48 0.51 -0.41 3.99 0.13 -1.99 -0.63 132.00 133.12 1mxl h PRO 54 Ca -0.43 -0.56 -0.13 0.00 -0.87 0.00 0.00 66.00 64.02 1mxl h PRO 54 Cb 1.31 0.16 -0.01 0.00 0.13 0.00 0.00 31.00 32.58 1mxl h PRO 54 CO 0.56 1.19 -0.24 0.93 -0.23 0.00 0.00 178.00 180.21 1mxl h GLU 55 N 0.28 0.85 0.00 0.86 5.08 -2.04 -3.12 114.58 116.49 1mxl h GLU 55 Ca -0.10 -0.36 -0.16 0.00 -1.00 0.00 0.00 59.36 57.74 1mxl h GLU 55 Cb 1.64 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 30.83 1mxl h GLU 55 CO 0.18 1.00 -1.08 1.49 -1.00 0.00 0.00 179.01 179.60 1mxl h GLU 56 N 0.73 0.00 -0.72 2.33 4.81 -1.97 -3.37 114.58 116.40 1mxl h GLU 56 Ca 0.09 0.00 0.10 0.00 -0.13 0.00 0.00 59.36 59.43 1mxl h GLU 56 Cb 0.78 0.00 -0.12 0.00 0.63 0.00 0.00 28.75 30.04 1mxl h GLU 56 CO 0.06 0.44 -0.44 1.25 -0.73 0.00 0.00 179.01 179.60 1mxl h LEU 57 N 0.00 -1.54 -1.78 1.64 6.46 -1.03 0.83 115.31 119.89 1mxl h LEU 57 Ca -0.10 0.27 0.39 0.00 -0.12 0.00 0.00 57.88 58.32 1mxl h LEU 57 Cb 1.56 0.72 -0.08 0.00 -0.73 0.00 0.00 40.66 42.13 1mxl h LEU 57 CO 0.06 -0.31 0.93 1.56 -0.62 0.00 0.00 178.44 180.06 1mxl h GLN 58 N -0.15 0.08 -0.57 1.25 1.08 -1.72 -0.29 115.11 114.79 1mxl h GLN 58 Ca 0.22 -0.01 0.11 0.00 -1.45 0.00 0.00 58.65 57.52 1mxl h GLN 58 Cb 0.55 -0.02 -0.11 0.00 -0.05 0.00 0.00 27.48 27.85 1mxl h GLN 58 CO -0.78 0.06 -0.27 1.49 -0.95 0.00 0.00 178.83 178.37 1mxl h GLU 59 N 0.09 -0.12 -0.81 1.46 4.57 0.47 0.98 114.58 121.22 1mxl h GLU 59 Ca 0.68 0.01 0.19 0.00 -1.18 0.00 0.00 59.36 59.07 1mxl h GLU 59 Cb 2.46 0.03 -0.13 0.00 -0.16 0.00 0.00 28.75 30.95 1mxl h GLU 59 CO -0.13 -0.08 0.20 0.52 -1.18 0.00 0.00 179.01 178.34 1mxl h MET 60 N -0.13 0.24 0.00 1.92 2.86 -1.15 0.43 114.93 119.10 1mxl h MET 60 Ca 0.25 -0.01 -0.20 0.00 -2.06 0.00 0.00 59.70 57.68 1mxl h MET 60 Cb 0.52 -0.05 -0.03 0.00 0.06 0.00 0.00 31.60 32.10 1mxl h MET 60 CO -0.65 0.16 -0.94 0.82 1.06 0.00 0.00 176.91 177.37 1mxl h ILE 61 N 0.25 1.57 -0.17 -1.22 5.03 -0.84 -3.32 117.51 118.81 1mxl h ILE 61 Ca 0.48 -3.23 -0.06 0.00 -0.12 0.00 0.00 64.86 61.93 1mxl h ILE 61 Cb 0.89 2.78 -0.00 0.00 -3.03 0.00 0.00 36.82 37.45 1mxl h ILE 61 CO -0.58 0.90 -0.12 0.44 -0.68 0.00 0.00 178.15 178.10 1mxl h ASP 62 N 0.00 0.40 -0.60 1.72 5.19 0.40 -2.81 116.42 120.72 1mxl h ASP 62 Ca -0.01 -0.45 0.17 0.00 -0.62 0.00 0.00 57.03 56.12 1mxl h ASP 62 Cb 1.71 -0.11 -0.02 0.00 0.18 0.00 0.00 39.33 41.09 1mxl h ASP 62 CO 0.12 0.76 0.81 -0.33 -3.12 0.00 0.00 179.24 177.48 1mxl h GLU 63 N 0.04 0.00 -2.05 3.56 4.39 -0.42 -1.75 114.58 118.36 1mxl h GLU 63 Ca 0.03 0.00 -0.51 0.00 0.34 0.00 0.00 59.36 59.23 1mxl h GLU 63 Cb 0.63 0.00 -0.41 0.00 -0.10 0.00 0.00 28.75 28.87 1mxl h GLU 63 CO 0.03 0.00 -1.05 1.33 -1.16 0.00 0.00 179.01 178.17 1mxl n VAL 64 N -3.31 0.76 -3.87 3.13 0.24 -1.07 -4.92 118.33 109.28 1mxl n VAL 64 Ca 0.13 -4.82 -0.30 0.00 -2.04 0.00 0.00 64.34 57.31 1mxl n VAL 64 Cb 1.02 -0.55 -0.14 0.00 -1.47 0.00 0.00 33.84 32.70 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 -2.74 4.12 -0.11 -1.34 2.15 -0.66 -4.72 116.67 113.36 1mxl s ASP 65 Ca 0.42 -2.82 0.12 0.00 0.43 0.00 0.00 52.55 50.71 1mxl s ASP 65 Cb 0.33 -1.43 0.56 0.00 -0.30 0.00 0.00 42.92 42.08 1mxl s ASP 65 CO -0.09 -0.25 1.40 -0.62 -0.17 0.00 0.00 175.17 175.43 1mxl n GLU 66 N 3.35 3.30 -0.07 4.34 1.02 -1.26 -3.93 120.64 127.38 1mxl n GLU 66 Ca 0.06 -2.17 0.00 0.00 -0.02 0.00 0.00 57.16 55.03 1mxl n GLU 66 Cb 0.34 -1.84 0.00 0.00 -0.02 0.00 0.00 31.44 29.91 1mxl n GLU 66 CO 0.00 0.00 0.00 -0.40 1.18 0.00 0.00 177.13 177.91 1mxl n ASP 67 N 0.66 0.30 -1.97 1.62 5.68 -1.26 -4.98 116.55 116.60 1mxl n ASP 67 Ca 0.19 -1.32 -0.09 0.00 -0.50 0.00 0.00 54.79 53.08 1mxl n ASP 67 Cb 0.78 -0.04 -0.02 0.00 -1.14 0.00 0.00 41.12 40.70 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 -0.09 0.06 0.05 6.12 0.00 -1.25 -4.75 105.19 105.33 1mxl n GLY 68 Ca 0.00 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.16 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 -1.03 0.42 -0.32 1.61 3.41 -1.26 -4.88 113.62 111.56 1mxl n SER 69 Ca -0.10 0.48 -0.04 0.00 -0.26 0.00 0.00 58.87 58.95 1mxl n SER 69 Cb 0.47 -0.57 -0.02 0.00 -0.26 0.00 0.00 64.21 63.83 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 1.41 0.57 3.22 5.00 0.00 -1.26 -4.95 105.19 109.17 1mxl n GLY 70 Ca 0.06 -0.12 -0.10 0.00 0.00 0.00 0.00 46.02 45.86 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 -1.72 0.07 0.10 2.61 -4.23 -1.26 -4.63 115.64 106.58 1mxl s THR 71 Ca 0.00 -1.80 0.01 0.00 -1.18 0.00 0.00 61.69 58.73 1mxl s THR 71 Cb 0.00 -2.10 -0.04 0.00 1.34 0.00 0.00 72.50 71.71 1mxl s THR 71 CO 0.00 -0.32 0.23 -0.69 -0.54 0.00 0.00 174.62 173.30 1mxl s VAL 72 N -4.05 5.31 -0.03 2.29 1.01 -1.17 -4.83 120.40 118.93 1mxl s VAL 72 Ca 0.25 -0.54 0.04 0.00 0.00 0.00 0.00 61.98 61.73 1mxl s VAL 72 Cb 0.06 -3.65 0.06 0.00 0.00 0.00 0.00 36.38 32.85 1mxl s VAL 72 CO 0.04 0.04 0.89 -0.67 0.00 0.00 0.00 175.10 175.40 1mxl n ASP 73 N -0.05 1.09 0.00 3.32 -0.08 -1.26 -2.91 116.55 116.66 1mxl n ASP 73 Ca -0.06 -1.94 0.00 0.00 -1.51 0.00 0.00 54.79 51.28 1mxl n ASP 73 Cb 0.52 -0.13 0.00 0.00 2.34 0.00 0.00 41.12 43.85 1mxl n ASP 73 CO 0.00 0.00 0.00 0.33 0.12 0.00 0.00 177.20 177.65 1mxl n PHE 74 N -0.45 0.00 0.08 -0.67 7.35 -1.26 -4.73 117.46 117.78 1mxl n PHE 74 Ca 0.03 0.00 -0.19 0.00 -0.76 0.00 0.00 57.45 56.53 1mxl n PHE 74 Cb 0.50 0.00 -0.11 0.00 0.35 0.00 0.00 39.48 40.22 1mxl n PHE 74 CO 0.00 0.00 0.00 -0.44 -0.76 0.00 0.00 176.76 175.56 1mxl h ASP 75 N 0.00 0.75 1.21 -2.13 3.32 -1.99 -3.19 116.42 114.39 1mxl h ASP 75 Ca 0.00 -0.67 -0.08 0.00 0.02 0.00 0.00 57.03 56.29 1mxl h ASP 75 Cb 0.00 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 39.30 1mxl h ASP 75 CO 0.00 1.49 -0.82 -0.33 -1.72 0.00 0.00 179.24 177.86 1mxl h GLU 76 N 0.25 0.00 0.21 3.56 5.08 -1.85 -3.35 114.58 118.49 1mxl h GLU 76 Ca -0.15 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.20 1mxl h GLU 76 Cb 1.83 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 31.08 1mxl h GLU 76 CO 0.21 0.23 -0.13 0.35 -1.00 0.00 0.00 179.01 178.67 1mxl h PHE 77 N 0.00 -0.35 -1.57 4.33 3.57 -1.84 -1.67 116.94 119.42 1mxl h PHE 77 Ca -0.05 -0.00 0.45 0.00 3.53 0.00 0.00 57.97 61.90 1mxl h PHE 77 Cb 1.29 0.12 -0.06 0.00 2.79 0.00 0.00 35.95 40.09 1mxl h PHE 77 CO 0.00 -0.21 1.13 -0.07 -2.23 0.00 0.00 178.31 176.93 1mxl h LEU 78 N -0.34 0.00 -0.07 0.59 3.38 -1.68 0.89 115.31 118.08 1mxl h LEU 78 Ca -0.02 0.00 -0.25 0.00 0.09 0.00 0.00 57.88 57.70 1mxl h LEU 78 Cb 0.28 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.04 1mxl h LEU 78 CO 0.02 0.00 -1.05 0.58 0.09 0.00 0.00 178.44 178.08 1mxl h VAL 79 N 0.00 1.40 -0.83 1.22 2.07 -1.51 -3.12 116.25 115.49 1mxl h VAL 79 Ca 0.74 -2.56 0.06 0.00 0.82 0.00 0.00 66.70 65.76 1mxl h VAL 79 Cb 3.00 2.56 -0.05 0.00 -1.52 0.00 0.00 31.29 35.28 1mxl h VAL 79 CO -0.01 0.76 0.54 -0.03 0.02 0.00 0.00 177.57 178.86 1mxl h MET 80 N 0.21 0.89 -0.08 1.57 -1.53 0.99 -2.01 114.93 114.98 1mxl h MET 80 Ca -0.11 -0.05 -0.21 0.00 -3.44 0.00 0.00 59.70 55.89 1mxl h MET 80 Cb 1.71 -0.20 0.00 0.00 -0.55 0.00 0.00 31.60 32.56 1mxl h MET 80 CO 0.18 0.59 -0.80 0.52 0.14 0.00 0.00 176.91 177.54 1mxl h MET 81 N 0.92 0.52 -0.55 0.39 2.07 -1.56 -3.24 114.93 113.49 1mxl h MET 81 Ca 0.36 -0.46 0.07 0.00 -2.07 0.00 0.00 59.70 57.60 1mxl h MET 81 Cb 0.22 0.11 -0.06 0.00 -1.87 0.00 0.00 31.60 29.99 1mxl h MET 81 CO -0.13 1.09 0.21 0.28 1.07 0.00 0.00 176.91 179.44 1mxl h VAL 82 N 0.34 0.83 -0.90 -2.22 2.07 -1.30 0.15 116.25 115.22 1mxl h VAL 82 Ca -0.05 -0.14 0.25 0.00 0.82 0.00 0.00 66.70 67.58 1mxl h VAL 82 Cb 1.41 0.38 -0.04 0.00 -1.52 0.00 0.00 31.29 31.52 1mxl h VAL 82 CO 0.15 0.07 0.64 0.03 0.02 0.00 0.00 177.57 178.48 1mxl h ARG 83 N 0.41 0.06 0.00 1.57 3.08 -1.52 1.04 114.38 119.01 1mxl h ARG 83 Ca 0.27 -0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.31 1mxl h ARG 83 Cb 0.29 -0.01 0.00 0.00 0.08 0.00 0.00 29.97 30.32 1mxl h ARG 83 CO -0.26 0.04 0.00 0.00 -1.07 0.00 0.00 179.97 178.68 1mxl n MET 85 N -1.05 1.50 -1.03 0.00 0.00 0.35 -4.89 117.12 112.00 1mxl n MET 85 Ca 0.19 -2.52 0.01 0.00 0.00 0.00 0.00 57.70 55.38 1mxl n MET 85 Cb 0.11 -0.71 0.00 0.00 0.00 0.00 0.00 33.22 32.63 1mxl n MET 85 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 175.97 177.60 1mxl n LYS 86 N -0.90 0.00 -2.56 3.17 4.76 -0.78 -4.99 118.16 116.85 1mxl n LYS 86 Ca -0.03 -1.43 -0.28 0.00 -2.87 0.00 0.00 58.31 53.70 1mxl n LYS 86 Cb 0.83 -0.15 -0.00 0.00 -1.84 0.00 0.00 35.03 33.88 1mxl n LYS 86 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 1mxl s ASP 87 N -1.43 6.27 0.00 4.39 1.01 -1.26 -5.02 116.67 120.63 1mxl s ASP 87 Ca 0.17 0.99 0.00 0.00 0.71 0.00 0.00 52.55 54.42 1mxl s ASP 87 Cb 0.19 -2.28 0.00 0.00 1.01 0.00 0.00 42.92 41.84 1mxl s ASP 87 CO -0.08 -0.60 0.00 -0.67 0.21 0.00 0.00 175.17 174.03 1mxl n ASP 88 N -2.26 0.00 -0.32 0.27 -0.08 -1.26 -5.21 116.55 107.70 1mxl n ASP 88 Ca 0.01 0.00 0.15 0.00 -1.51 0.00 0.00 54.79 53.44 1mxl n ASP 88 Cb 0.55 0.00 0.67 0.00 2.34 0.00 0.00 41.12 44.68 1mxl n ASP 88 CO 0.00 0.00 0.00 -1.54 0.12 0.00 0.00 177.20 175.78