#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1mxl s ASP 2 N 0.00 0.64 -0.54 3.17 2.15 -1.26 -5.08 116.67 115.76 1mxl s ASP 2 Ca 0.00 0.19 -0.39 0.00 0.43 0.00 0.00 52.55 52.79 1mxl s ASP 2 Cb 0.00 0.06 -0.17 0.00 -0.30 0.00 0.00 42.92 42.51 1mxl s ASP 2 CO 0.00 -0.21 2.25 0.47 -0.17 0.00 0.00 175.17 177.51 1mxl n ASP 3 N 4.96 1.11 0.00 -0.34 8.00 -1.26 -4.57 116.55 124.45 1mxl n ASP 3 Ca -0.11 0.48 0.00 0.00 0.71 0.00 0.00 54.79 55.87 1mxl n ASP 3 Cb 0.50 -1.03 0.00 0.00 -0.02 0.00 0.00 41.12 40.58 1mxl n ASP 3 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1mxl n ILE 4 N 6.90 0.00 0.00 0.53 3.06 -1.26 -4.90 119.36 123.70 1mxl n ILE 4 Ca 0.52 0.00 -0.21 0.00 -2.50 0.00 0.00 62.75 60.56 1mxl n ILE 4 Cb 0.07 0.00 -0.14 0.00 0.54 0.00 0.00 39.64 40.11 1mxl n ILE 4 CO 0.00 0.00 0.00 1.88 -2.50 0.00 0.00 176.55 175.93 1mxl h TYR 5 N 0.00 0.43 -0.06 9.51 0.05 -1.99 -3.31 116.97 121.60 1mxl h TYR 5 Ca 0.00 -0.32 0.02 0.00 0.05 0.00 0.00 58.73 58.48 1mxl h TYR 5 Cb 0.00 -0.02 -0.00 0.00 1.01 0.00 0.00 36.73 37.72 1mxl h TYR 5 CO 0.00 1.57 0.44 0.87 -1.05 0.00 0.00 178.16 179.99 1mxl h LYS 6 N -0.30 0.00 0.16 4.88 1.57 -1.94 -1.02 116.57 119.92 1mxl h LYS 6 Ca -0.32 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.46 1mxl h LYS 6 Cb 1.77 0.00 0.00 0.00 0.08 0.00 0.00 32.23 34.08 1mxl h LYS 6 CO 0.05 0.00 -0.08 0.00 -0.57 0.00 0.00 179.45 178.86 1mxl h ALA 7 N 1.19 -0.21 -0.30 3.86 0.00 -1.91 -2.86 119.26 119.03 1mxl h ALA 7 Ca 0.03 -0.22 0.03 0.00 0.00 0.00 0.00 54.91 54.75 1mxl h ALA 7 Cb 0.90 0.08 -0.03 0.00 0.00 0.00 0.00 17.79 18.74 1mxl h ALA 7 CO -0.00 -0.36 0.10 0.00 0.00 0.00 0.00 179.25 178.99 1mxl h ALA 8 N -0.07 0.34 -0.13 0.00 0.00 -1.36 -2.33 119.26 115.71 1mxl h ALA 8 Ca -0.02 0.03 0.04 0.00 0.00 0.00 0.00 54.91 54.96 1mxl h ALA 8 Cb 0.52 0.02 -0.07 0.00 0.00 0.00 0.00 17.79 18.26 1mxl h ALA 8 CO 0.04 -0.30 -0.44 0.28 0.00 0.00 0.00 179.25 178.82 1mxl h VAL 9 N 0.23 0.12 -0.16 0.00 2.07 -1.56 0.41 116.25 117.36 1mxl h VAL 9 Ca 0.13 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.70 1mxl h VAL 9 Cb 0.10 0.12 -0.01 0.00 -1.52 0.00 0.00 31.29 29.98 1mxl h VAL 9 CO -0.14 0.00 0.24 -0.33 0.02 0.00 0.00 177.57 177.36 1mxl h GLU 10 N -0.51 0.00 -0.46 1.57 4.39 -1.27 0.81 114.58 119.11 1mxl h GLU 10 Ca 0.07 0.00 -0.17 0.00 0.34 0.00 0.00 59.36 59.59 1mxl h GLU 10 Cb 0.64 0.00 -0.10 0.00 -0.10 0.00 0.00 28.75 29.19 1mxl h GLU 10 CO -0.40 0.00 0.09 1.04 -1.16 0.00 0.00 179.01 178.57 1mxl n GLN 11 N -3.51 2.49 -0.88 2.33 6.02 0.12 -5.02 117.38 118.93 1mxl n GLN 11 Ca 0.01 -3.05 -0.29 0.00 -0.01 0.00 0.00 57.00 53.66 1mxl n GLN 11 Cb 0.35 -1.93 0.23 0.00 1.02 0.00 0.00 30.24 29.91 1mxl n GLN 11 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 177.06 175.54 1mxl s LEU 12 N -3.10 0.65 -0.02 1.08 1.43 0.31 -4.97 118.68 114.06 1mxl s LEU 12 Ca 0.47 1.01 0.01 0.00 -1.03 0.00 0.00 54.13 54.59 1mxl s LEU 12 Cb 0.40 -2.86 -0.03 0.00 0.03 0.00 0.00 46.19 43.73 1mxl s LEU 12 CO 0.06 -4.08 -0.00 0.42 0.23 0.00 0.00 176.35 172.98 1mxl s THR 13 N -2.76 4.17 0.59 5.49 -4.23 -1.26 -4.97 115.64 112.67 1mxl s THR 13 Ca 0.68 -0.52 0.29 0.00 -1.18 0.00 0.00 61.69 60.96 1mxl s THR 13 Cb -0.16 -2.83 0.39 0.00 1.34 0.00 0.00 72.50 71.23 1mxl s THR 13 CO 0.59 0.44 1.86 -0.33 -0.54 0.00 0.00 174.62 176.63 1mxl h GLU 14 N 4.55 0.00 0.09 3.99 3.07 -2.01 0.11 114.58 124.39 1mxl h GLU 14 Ca -0.49 0.00 -0.27 0.00 -0.50 0.00 0.00 59.36 58.10 1mxl h GLU 14 Cb 1.18 0.00 0.03 0.00 -0.84 0.00 0.00 28.75 29.12 1mxl h GLU 14 CO 0.56 0.00 -1.10 0.93 -1.40 0.00 0.00 179.01 178.00 1mxl h GLU 15 N 0.00 0.59 0.12 2.33 4.39 -2.01 -3.27 114.58 116.73 1mxl h GLU 15 Ca 0.24 -0.75 -0.01 0.00 0.34 0.00 0.00 59.36 59.18 1mxl h GLU 15 Cb 1.31 0.24 0.00 0.00 -0.10 0.00 0.00 28.75 30.20 1mxl h GLU 15 CO -0.00 1.33 -0.06 0.37 -1.16 0.00 0.00 179.01 179.49 1mxl h GLN 16 N 0.20 -0.16 -0.86 2.33 4.15 -1.18 -2.74 115.11 116.85 1mxl h GLN 16 Ca -0.16 0.01 0.22 0.00 0.77 0.00 0.00 58.65 59.49 1mxl h GLN 16 Cb 1.79 0.04 -0.14 0.00 0.21 0.00 0.00 27.48 29.37 1mxl h GLN 16 CO 0.21 -0.03 0.14 -0.22 -1.93 0.00 0.00 178.83 177.00 1mxl h LYS 17 N -0.25 0.14 -0.32 1.69 3.64 -1.54 1.08 116.57 121.02 1mxl h LYS 17 Ca -0.02 -0.01 0.05 0.00 -1.27 0.00 0.00 60.65 59.41 1mxl h LYS 17 Cb 0.20 -0.03 -0.02 0.00 -0.41 0.00 0.00 32.23 31.97 1mxl h LYS 17 CO 0.03 0.10 0.22 -0.91 -2.27 0.00 0.00 179.45 176.61 1mxl h ASN 18 N 0.15 0.18 -0.13 4.20 2.35 -1.54 0.50 115.58 121.29 1mxl h ASN 18 Ca 0.52 -0.00 -0.20 0.00 -0.55 0.00 0.00 56.30 56.07 1mxl h ASN 18 Cb 1.03 -0.04 0.01 0.00 0.05 0.00 0.00 38.32 39.36 1mxl h ASN 18 CO -0.70 0.12 -0.71 -0.33 -1.65 0.00 0.00 177.43 174.17 1mxl h GLU 19 N 0.21 0.71 0.09 0.81 5.08 0.13 -3.30 114.58 118.31 1mxl h GLU 19 Ca 0.14 -0.59 -0.27 0.00 -1.00 0.00 0.00 59.36 57.64 1mxl h GLU 19 Cb 0.30 0.12 0.03 0.00 0.50 0.00 0.00 28.75 29.70 1mxl h GLU 19 CO -0.02 1.20 -1.10 0.74 -1.00 0.00 0.00 179.01 178.82 1mxl h PHE 20 N 0.41 0.94 -1.18 4.33 0.04 -0.47 -3.21 116.94 117.79 1mxl h PHE 20 Ca -0.05 -0.57 0.34 0.00 2.80 0.00 0.00 57.97 60.49 1mxl h PHE 20 Cb 1.34 -0.08 -0.05 0.00 2.20 0.00 0.00 35.95 39.36 1mxl h PHE 20 CO 0.10 1.42 0.94 1.57 -0.60 0.00 0.00 178.31 181.74 1mxl h LYS 21 N 0.19 0.00 0.30 1.51 5.09 -0.12 -1.62 116.57 121.93 1mxl h LYS 21 Ca -0.16 0.00 -0.01 0.00 0.09 0.00 0.00 60.65 60.56 1mxl h LYS 21 Cb 1.79 0.00 0.00 0.00 0.10 0.00 0.00 32.23 34.12 1mxl h LYS 21 CO 0.21 0.00 -0.14 0.00 -2.09 0.00 0.00 179.45 177.43 1mxl h ALA 22 N 1.22 -1.02 -0.83 0.07 0.00 -1.63 -1.14 119.26 115.93 1mxl h ALA 22 Ca 0.56 -0.09 0.16 0.00 0.00 0.00 0.00 54.91 55.54 1mxl h ALA 22 Cb 2.44 0.16 -0.06 0.00 0.00 0.00 0.00 17.79 20.33 1mxl h ALA 22 CO -0.01 -0.99 0.55 0.00 0.00 0.00 0.00 179.25 178.80 1mxl h ALA 23 N -1.79 2.04 -0.40 0.00 0.00 -1.50 -0.69 119.26 116.93 1mxl h ALA 23 Ca -0.04 0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.88 1mxl h ALA 23 Cb 0.31 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.01 1mxl h ALA 23 CO 0.07 -0.27 0.26 0.35 0.00 0.00 0.00 179.25 179.66 1mxl h PHE 24 N 0.51 0.50 -0.37 0.00 3.57 -1.21 0.86 116.94 120.80 1mxl h PHE 24 Ca 0.42 0.01 0.02 0.00 3.53 0.00 0.00 57.97 61.95 1mxl h PHE 24 Cb 0.88 -0.17 -0.03 0.00 2.79 0.00 0.00 35.95 39.42 1mxl h PHE 24 CO -0.00 0.31 0.21 -0.44 -2.23 0.00 0.00 178.31 176.16 1mxl h ASP 25 N 0.54 0.32 0.13 0.41 5.19 0.18 -2.27 116.42 120.92 1mxl h ASP 25 Ca 0.15 0.01 -0.16 0.00 -0.62 0.00 0.00 57.03 56.40 1mxl h ASP 25 Cb -0.06 -0.06 -0.01 0.00 0.18 0.00 0.00 39.33 39.38 1mxl h ASP 25 CO -0.03 0.24 -0.59 0.40 -3.12 0.00 0.00 179.24 176.14 1mxl h ILE 26 N 0.42 1.34 -0.53 0.35 5.03 -1.11 -1.11 117.51 121.91 1mxl h ILE 26 Ca 0.15 -1.88 0.11 0.00 -0.12 0.00 0.00 64.86 63.13 1mxl h ILE 26 Cb 0.03 1.87 -0.03 0.00 -3.03 0.00 0.00 36.82 35.66 1mxl h ILE 26 CO -0.08 0.57 0.37 -0.26 -0.68 0.00 0.00 178.15 178.06 1mxl h PHE 27 N 0.35 0.25 -0.28 1.37 -1.00 0.13 -0.60 116.94 117.16 1mxl h PHE 27 Ca -0.00 0.01 0.00 0.00 2.81 0.00 0.00 57.97 60.79 1mxl h PHE 27 Cb 1.12 -0.08 0.00 0.00 3.61 0.00 0.00 35.95 40.60 1mxl h PHE 27 CO 0.04 0.11 0.00 1.33 -1.61 0.00 0.00 178.31 178.18 1mxl n VAL 28 N -4.45 1.45 -0.07 -0.55 0.24 -0.92 -2.83 118.33 111.21 1mxl n VAL 28 Ca 0.09 -1.33 0.24 0.00 -2.04 0.00 0.00 64.34 61.30 1mxl n VAL 28 Cb 0.44 0.23 0.55 0.00 -1.47 0.00 0.00 33.84 33.59 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 1.70 0.00 -3.47 1.34 6.46 0.23 1.63 115.31 123.19 1mxl h LEU 29 Ca 0.00 0.00 -0.22 0.00 -0.12 0.00 0.00 57.88 57.54 1mxl h LEU 29 Cb 0.95 0.00 -0.13 0.00 -0.73 0.00 0.00 40.66 40.75 1mxl h LEU 29 CO 0.07 0.00 0.07 0.61 -0.62 0.00 0.00 178.44 178.57 1mxl n GLY 30 N -1.61 4.68 3.50 3.75 0.00 -1.26 -4.99 105.19 109.25 1mxl n GLY 30 Ca 0.16 -1.17 -0.27 0.00 0.00 0.00 0.00 46.02 44.74 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 -3.20 2.73 -0.45 4.61 0.00 0.55 -4.84 121.76 121.17 1mxl s ALA 31 Ca 0.47 -1.53 0.06 0.00 0.00 0.00 0.00 51.96 50.96 1mxl s ALA 31 Cb 0.41 -0.55 0.16 0.00 0.00 0.00 0.00 23.12 23.15 1mxl s ALA 31 CO 0.03 0.47 1.13 0.39 0.00 0.00 0.00 175.76 177.78 1mxl n GLU 32 N 0.24 2.90 0.00 0.00 1.02 -1.26 -4.64 120.64 118.90 1mxl n GLU 32 Ca -0.12 -1.82 0.00 0.00 -0.02 0.00 0.00 57.16 55.20 1mxl n GLU 32 Cb 0.55 -1.16 0.00 0.00 -0.02 0.00 0.00 31.44 30.81 1mxl n GLU 32 CO 0.00 0.00 0.00 -3.47 1.18 0.00 0.00 177.13 174.84 1mxl n ASP 33 N -0.04 3.45 0.00 1.62 -0.08 -1.26 -5.04 116.55 115.21 1mxl n ASP 33 Ca 0.06 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.34 1mxl n ASP 33 Cb 0.36 0.32 0.00 0.00 2.34 0.00 0.00 41.12 44.14 1mxl n ASP 33 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1mxl n GLY 34 N 2.30 1.56 2.23 0.27 0.00 -1.26 -5.13 105.19 105.16 1mxl n GLY 34 Ca 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.85 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 -2.56 1.26 -0.33 0.00 1.01 -0.79 -4.50 121.20 115.29 1mxl s ILE 36 Ca 0.14 -1.31 0.15 0.00 0.00 0.00 0.00 60.65 59.63 1mxl s ILE 36 Cb 0.01 -1.18 0.43 0.00 0.01 0.00 0.00 42.46 41.73 1mxl s ILE 36 CO 0.10 -0.14 1.42 -0.24 0.00 0.00 0.00 174.94 176.08 1mxl n SER 37 N 1.35 -0.75 0.00 3.58 2.88 -1.26 -2.61 113.62 116.82 1mxl n SER 37 Ca -0.20 -2.21 0.00 0.00 -1.33 0.00 0.00 58.87 55.13 1mxl n SER 37 Cb 0.54 0.42 0.00 0.00 -0.75 0.00 0.00 64.21 64.42 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 -1.22 0.00 -0.15 2.46 -2.24 -1.26 -4.37 114.28 107.49 1mxl n THR 38 Ca -0.10 0.00 0.26 0.00 -2.27 0.00 0.00 64.05 61.93 1mxl n THR 38 Cb 0.86 0.00 0.69 0.00 -2.10 0.00 0.00 70.33 69.78 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 0.05 0.09 -0.78 1.79 -1.96 2.33 116.57 118.10 1mxl h LYS 39 Ca 0.00 -0.00 -0.37 0.00 -2.18 0.00 0.00 60.65 58.10 1mxl h LYS 39 Cb 0.00 -0.01 -0.03 0.00 -1.58 0.00 0.00 32.23 30.61 1mxl h LYS 39 CO 0.00 0.04 -2.12 0.39 -1.08 0.00 0.00 179.45 176.67 1mxl n GLU 40 N -4.32 0.73 -0.03 3.15 4.71 -1.26 -4.11 120.64 119.50 1mxl n GLU 40 Ca 0.17 0.24 -0.15 0.00 -0.01 0.00 0.00 57.16 57.41 1mxl n GLU 40 Cb 0.86 -1.66 -0.11 0.00 -1.01 0.00 0.00 31.44 29.53 1mxl n GLU 40 CO 0.00 0.00 0.00 1.25 0.09 0.00 0.00 177.13 178.47 1mxl h LEU 41 N 0.03 0.25 -0.89 -4.62 5.85 -1.04 -3.25 115.31 111.64 1mxl h LEU 41 Ca -0.47 -0.72 0.24 0.00 0.84 0.00 0.00 57.88 57.77 1mxl h LEU 41 Cb 1.98 -0.08 -0.14 0.00 0.37 0.00 0.00 40.66 42.80 1mxl h LEU 41 CO 0.03 0.93 0.27 1.23 -0.34 0.00 0.00 178.44 180.56 1mxl h GLY 42 N -0.41 1.42 -0.69 3.75 0.00 0.37 0.81 103.07 108.31 1mxl h GLY 42 Ca -0.02 -0.06 0.39 0.00 0.00 0.00 0.00 47.33 47.64 1mxl h GLY 42 CO 0.05 -0.37 0.95 0.50 0.00 0.00 0.00 176.54 177.67 1mxl h LYS 43 N 0.23 0.03 0.02 4.80 1.57 -1.69 1.06 116.57 122.58 1mxl h LYS 43 Ca 0.56 -0.00 -0.20 0.00 -1.87 0.00 0.00 60.65 59.14 1mxl h LYS 43 Cb 1.14 -0.01 -0.02 0.00 0.08 0.00 0.00 32.23 33.43 1mxl h LYS 43 CO -0.64 0.02 -0.92 0.28 -0.57 0.00 0.00 179.45 177.61 1mxl h VAL 44 N 0.03 1.56 0.53 0.50 2.07 0.49 -3.21 116.25 118.21 1mxl h VAL 44 Ca 0.65 -2.87 -0.02 0.00 0.82 0.00 0.00 66.70 65.28 1mxl h VAL 44 Cb 2.52 2.60 -0.01 0.00 -1.52 0.00 0.00 31.29 34.89 1mxl h VAL 44 CO -0.04 0.83 -0.37 0.24 0.02 0.00 0.00 177.57 178.25 1mxl h MET 45 N 0.05 -0.82 -0.88 1.57 2.86 0.12 0.49 114.93 118.33 1mxl h MET 45 Ca -0.04 0.06 0.25 0.00 -2.06 0.00 0.00 59.70 57.91 1mxl h MET 45 Cb 1.59 0.19 -0.04 0.00 0.06 0.00 0.00 31.60 33.40 1mxl h MET 45 CO 0.13 -0.55 0.64 0.07 1.06 0.00 0.00 176.91 178.26 1mxl h ARG 46 N -0.85 0.00 0.00 1.72 0.11 -0.83 0.62 114.38 115.14 1mxl h ARG 46 Ca -0.07 0.00 -0.14 0.00 0.10 0.00 0.00 59.98 59.87 1mxl h ARG 46 Cb 0.70 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 31.76 1mxl h ARG 46 CO 0.04 0.00 -0.67 0.52 0.10 0.00 0.00 179.97 179.96 1mxl h MET 47 N 0.00 0.00 0.00 0.08 2.86 -1.29 -3.20 114.93 113.38 1mxl h MET 47 Ca 0.42 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 58.06 1mxl h MET 47 Cb 1.69 0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.35 1mxl h MET 47 CO -0.00 0.63 0.00 -0.07 1.06 0.00 0.00 176.91 178.53 1mxl h LEU 48 N 0.00 0.00 0.00 1.22 3.38 0.51 -3.46 115.31 116.96 1mxl h LEU 48 Ca -0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.96 1mxl h LEU 48 Cb 1.50 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.25 1mxl h LEU 48 CO 0.08 0.00 0.00 0.61 0.09 0.00 0.00 178.44 179.22 1mxl n GLY 49 N 0.94 1.45 2.89 0.83 0.00 -0.75 -5.08 105.19 105.46 1mxl n GLY 49 Ca 0.04 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.94 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 -0.63 0.64 -3.09 1.61 7.27 -0.91 -5.01 117.38 117.26 1mxl n GLN 50 Ca 0.00 -2.32 0.04 0.00 0.07 0.00 0.00 57.00 54.79 1mxl n GLN 50 Cb 0.00 2.29 -0.00 0.00 2.41 0.00 0.00 30.24 34.94 1mxl n GLN 50 CO 0.00 0.00 0.00 1.21 0.07 0.00 0.00 177.06 178.34 1mxl s ASN 51 N -2.83 -0.93 0.35 1.69 3.84 -1.26 -0.75 114.94 115.05 1mxl s ASN 51 Ca 0.23 -0.07 -0.26 0.00 0.21 0.00 0.00 52.86 52.97 1mxl s ASN 51 Cb -0.01 1.46 -0.09 0.00 -0.55 0.00 0.00 41.25 42.05 1mxl s ASN 51 CO 0.17 -0.15 1.05 -2.16 -2.79 0.00 0.00 177.10 173.22 1mxl s PRO 52 N 2.59 4.38 1.20 0.43 0.04 -1.26 -5.02 135.00 137.36 1mxl s PRO 52 Ca 0.19 1.60 -0.18 0.00 0.04 0.00 0.00 61.00 62.65 1mxl s PRO 52 Cb -0.04 -2.81 0.24 0.00 0.04 0.00 0.00 34.50 31.94 1mxl s PRO 52 CO -0.20 0.03 0.52 0.25 0.04 0.00 0.00 177.00 177.64 1mxl n THR 53 N 0.46 0.00 0.15 1.26 -2.24 -1.26 -4.73 114.28 107.92 1mxl n THR 53 Ca 0.02 -0.12 -0.00 0.00 -2.27 0.00 0.00 64.05 61.68 1mxl n THR 53 Cb 0.48 -0.72 0.20 0.00 -2.10 0.00 0.00 70.33 68.19 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 -2.90 0.00 0.00 -0.78 0.13 -2.01 -2.87 132.00 123.58 1mxl h PRO 54 Ca -0.39 0.00 -0.05 0.00 -0.87 0.00 0.00 66.00 64.70 1mxl h PRO 54 Cb 1.11 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.23 1mxl h PRO 54 CO 0.26 0.58 -0.23 0.93 -0.23 0.00 0.00 178.00 179.31 1mxl h GLU 55 N 0.00 0.00 -0.00 0.86 5.08 -2.03 -3.00 114.58 115.49 1mxl h GLU 55 Ca -0.01 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.35 1mxl h GLU 55 Cb 1.04 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.29 1mxl h GLU 55 CO 0.07 0.23 -0.38 0.39 -1.00 0.00 0.00 179.01 178.32 1mxl n GLU 56 N -3.23 0.24 -0.06 2.33 -0.58 -1.10 -4.23 120.64 114.02 1mxl n GLU 56 Ca 0.02 -0.13 -0.01 0.00 -0.42 0.00 0.00 57.16 56.62 1mxl n GLU 56 Cb 0.54 -1.50 -0.01 0.00 -0.57 0.00 0.00 31.44 29.91 1mxl n GLU 56 CO 0.00 0.00 0.00 -0.07 -0.48 0.00 0.00 177.13 176.58 1mxl h LEU 57 N 0.32 0.00 -1.72 -4.62 3.38 -1.36 -3.32 115.31 107.98 1mxl h LEU 57 Ca 0.00 -0.01 0.37 0.00 0.09 0.00 0.00 57.88 58.33 1mxl h LEU 57 Cb 0.49 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.19 1mxl h LEU 57 CO 0.00 0.57 1.08 -0.61 0.09 0.00 0.00 178.44 179.57 1mxl h GLN 58 N -1.00 0.00 -0.46 1.13 -0.00 -1.74 0.74 115.11 113.77 1mxl h GLN 58 Ca -0.00 0.00 -0.12 0.00 -0.00 0.00 0.00 58.65 58.52 1mxl h GLN 58 Cb 0.14 0.00 -0.01 0.00 0.00 0.00 0.00 27.48 27.61 1mxl h GLN 58 CO -0.00 0.00 -0.20 0.93 0.00 0.00 0.00 178.83 179.56 1mxl h GLU 59 N 0.00 0.93 -0.30 1.69 5.08 -1.73 -2.25 114.58 118.00 1mxl h GLU 59 Ca 0.61 -0.38 -0.02 0.00 -1.00 0.00 0.00 59.36 58.56 1mxl h GLU 59 Cb 2.76 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 31.96 1mxl h GLU 59 CO -0.01 1.04 0.10 1.98 -1.00 0.00 0.00 179.01 181.13 1mxl h MET 60 N 0.81 0.46 -0.41 2.33 4.05 0.39 -1.22 114.93 121.34 1mxl h MET 60 Ca 0.11 -0.09 -0.01 0.00 -0.28 0.00 0.00 59.70 59.42 1mxl h MET 60 Cb 0.76 -0.07 -0.02 0.00 -0.80 0.00 0.00 31.60 31.47 1mxl h MET 60 CO 0.06 0.50 0.20 0.82 0.23 0.00 0.00 176.91 178.72 1mxl h ILE 61 N 0.32 1.17 -0.03 1.77 5.03 -1.48 -2.39 117.51 121.91 1mxl h ILE 61 Ca 0.10 -0.49 -0.04 0.00 -0.12 0.00 0.00 64.86 64.30 1mxl h ILE 61 Cb 0.23 0.75 -0.01 0.00 -3.03 0.00 0.00 36.82 34.76 1mxl h ILE 61 CO -0.00 0.19 -0.19 0.44 -0.68 0.00 0.00 178.15 177.90 1mxl h ASP 62 N 0.52 0.04 -0.05 1.72 3.32 -1.28 -1.84 116.42 118.85 1mxl h ASP 62 Ca 0.14 -0.01 0.01 0.00 0.02 0.00 0.00 57.03 57.20 1mxl h ASP 62 Cb 0.12 -0.01 -0.00 0.00 0.22 0.00 0.00 39.33 39.66 1mxl h ASP 62 CO -0.02 0.23 0.15 -0.08 -1.72 0.00 0.00 179.24 177.81 1mxl h GLU 63 N 0.04 0.00 0.00 3.56 4.81 -0.67 -1.99 114.58 120.32 1mxl h GLU 63 Ca 0.01 0.00 -0.09 0.00 -0.13 0.00 0.00 59.36 59.15 1mxl h GLU 63 Cb 0.36 0.00 -0.19 0.00 0.63 0.00 0.00 28.75 29.56 1mxl h GLU 63 CO 0.03 0.00 -0.73 1.33 -0.73 0.00 0.00 179.01 178.91 1mxl n VAL 64 N -3.25 0.95 -4.03 0.32 0.24 -0.74 -5.02 118.33 106.80 1mxl n VAL 64 Ca -0.02 -1.84 -0.34 0.00 -2.04 0.00 0.00 64.34 60.11 1mxl n VAL 64 Cb 0.23 0.42 -0.15 0.00 -1.47 0.00 0.00 33.84 32.86 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 -2.44 3.93 -0.56 -1.34 2.15 -0.75 -4.76 116.67 112.89 1mxl s ASP 65 Ca 0.33 -0.85 0.05 0.00 0.43 0.00 0.00 52.55 52.50 1mxl s ASP 65 Cb 0.34 -1.59 0.36 0.00 -0.30 0.00 0.00 42.92 41.74 1mxl s ASP 65 CO -0.11 -0.09 1.03 -0.62 -0.17 0.00 0.00 175.17 175.22 1mxl n GLU 66 N 4.62 3.36 0.00 4.34 -0.58 -1.26 -4.68 120.64 126.43 1mxl n GLU 66 Ca -0.18 -4.76 0.00 0.00 -0.42 0.00 0.00 57.16 51.80 1mxl n GLU 66 Cb 0.47 -2.25 0.00 0.00 -0.57 0.00 0.00 31.44 29.09 1mxl n GLU 66 CO 0.00 0.00 0.00 -0.40 -0.48 0.00 0.00 177.13 176.25 1mxl n ASP 67 N -0.30 0.00 0.00 1.62 5.68 -1.26 -5.05 116.55 117.24 1mxl n ASP 67 Ca 0.34 0.00 0.00 0.00 -0.50 0.00 0.00 54.79 54.63 1mxl n ASP 67 Cb 0.45 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.43 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 0.40 1.75 0.08 6.12 0.00 -1.26 -5.06 105.19 107.21 1mxl n GLY 68 Ca 0.00 0.00 0.00 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 0.00 0.00 0.00 1.61 3.41 -1.26 -5.05 113.62 112.33 1mxl n SER 69 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.61 1mxl n SER 69 Cb 0.00 -0.43 0.00 0.00 -0.26 0.00 0.00 64.21 63.52 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 1.72 0.78 0.13 5.00 0.00 -1.26 -5.13 105.19 106.44 1mxl n GLY 70 Ca 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 46.01 1mxl n GLY 70 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1mxl n THR 71 N 0.00 0.00 -4.05 2.61 -2.24 -1.26 -4.77 114.28 104.58 1mxl n THR 71 Ca 0.00 -0.08 -0.09 0.00 -2.27 0.00 0.00 64.05 61.61 1mxl n THR 71 Cb 0.00 -0.28 -0.11 0.00 -2.10 0.00 0.00 70.33 67.85 1mxl n THR 71 CO 0.00 0.00 0.00 -0.69 -0.57 0.00 0.00 175.07 173.81 1mxl s VAL 72 N -0.49 0.28 0.28 2.28 1.01 -1.07 -4.86 120.40 117.83 1mxl s VAL 72 Ca 0.01 -1.30 0.02 0.00 0.00 0.00 0.00 61.98 60.70 1mxl s VAL 72 Cb -0.00 -0.83 -0.05 0.00 0.00 0.00 0.00 36.38 35.50 1mxl s VAL 72 CO 0.00 -0.66 0.11 1.51 0.00 0.00 0.00 175.10 176.07 1mxl s ASP 73 N -2.06 1.46 0.64 3.32 -4.77 -1.26 -1.88 116.67 112.11 1mxl s ASP 73 Ca -0.05 -1.45 0.27 0.00 -3.30 0.00 0.00 52.55 48.01 1mxl s ASP 73 Cb -0.03 0.23 1.44 0.00 -1.09 0.00 0.00 42.92 43.47 1mxl s ASP 73 CO -0.04 -0.78 1.81 0.15 0.70 0.00 0.00 175.17 177.01 1mxl h PHE 74 N 2.28 0.00 0.14 2.11 3.57 -1.98 0.64 116.94 123.70 1mxl h PHE 74 Ca -0.37 0.00 -0.23 0.00 3.53 0.00 0.00 57.97 60.90 1mxl h PHE 74 Cb 1.25 0.00 0.01 0.00 2.79 0.00 0.00 35.95 40.00 1mxl h PHE 74 CO 0.69 0.00 -1.08 -0.44 -2.23 0.00 0.00 178.31 175.25 1mxl h ASP 75 N 0.00 0.46 0.63 0.41 5.19 -1.99 -3.30 116.42 117.82 1mxl h ASP 75 Ca 0.00 -0.91 -0.27 0.00 -0.62 0.00 0.00 57.03 55.23 1mxl h ASP 75 Cb 0.75 -0.15 -0.04 0.00 0.18 0.00 0.00 39.33 40.08 1mxl h ASP 75 CO 0.00 1.50 -1.47 -0.33 -3.12 0.00 0.00 179.24 175.82 1mxl h GLU 76 N -0.32 0.05 -0.23 3.56 5.08 -1.33 -3.33 114.58 118.07 1mxl h GLU 76 Ca -0.21 -0.09 0.01 0.00 -1.00 0.00 0.00 59.36 58.07 1mxl h GLU 76 Cb 1.72 0.03 -0.01 0.00 0.50 0.00 0.00 28.75 30.99 1mxl h GLU 76 CO 0.12 0.78 0.15 0.35 -1.00 0.00 0.00 179.01 179.42 1mxl h PHE 77 N 0.01 0.26 -0.20 4.33 3.57 0.03 -2.50 116.94 122.44 1mxl h PHE 77 Ca -0.20 0.01 -0.00 0.00 3.53 0.00 0.00 57.97 61.31 1mxl h PHE 77 Cb 1.94 -0.09 -0.01 0.00 2.79 0.00 0.00 35.95 40.58 1mxl h PHE 77 CO 0.01 0.16 0.11 -0.07 -2.23 0.00 0.00 178.31 176.30 1mxl h LEU 78 N 0.28 0.25 -2.60 0.59 3.38 -1.66 -1.59 115.31 113.97 1mxl h LEU 78 Ca 0.09 -0.08 0.00 0.00 0.09 0.00 0.00 57.88 57.98 1mxl h LEU 78 Cb -0.00 -0.06 0.00 0.00 0.09 0.00 0.00 40.66 40.69 1mxl h LEU 78 CO -0.02 0.26 0.00 0.58 0.09 0.00 0.00 178.44 179.35 1mxl h VAL 79 N 0.23 0.00 0.00 1.22 2.07 -1.62 -0.11 116.25 118.04 1mxl h VAL 79 Ca 0.07 -0.06 0.00 0.00 0.82 0.00 0.00 66.70 67.53 1mxl h VAL 79 Cb 0.06 0.98 0.00 0.00 -1.52 0.00 0.00 31.29 30.81 1mxl h VAL 79 CO -0.01 0.00 0.00 -0.03 0.02 0.00 0.00 177.57 177.55 1mxl h MET 80 N 0.00 0.00 0.00 1.57 -1.53 -1.20 -3.21 114.93 110.56 1mxl h MET 80 Ca 0.00 0.00 -0.27 0.00 -3.44 0.00 0.00 59.70 55.99 1mxl h MET 80 Cb 0.06 0.00 -0.05 0.00 -0.55 0.00 0.00 31.60 31.06 1mxl h MET 80 CO 0.00 0.00 -2.02 -1.33 0.14 0.00 0.00 176.91 173.70 1mxl n MET 81 N -2.42 0.62 -0.18 0.39 2.81 -0.10 -4.47 117.12 113.78 1mxl n MET 81 Ca 0.03 0.09 0.12 0.00 -1.81 0.00 0.00 57.70 56.14 1mxl n MET 81 Cb 0.34 -1.36 0.45 0.00 -0.71 0.00 0.00 33.22 31.94 1mxl n MET 81 CO 0.00 0.00 0.00 0.28 1.51 0.00 0.00 175.97 177.76 1mxl h VAL 82 N 0.00 0.86 0.00 2.03 2.07 -1.51 0.21 116.25 119.92 1mxl h VAL 82 Ca -0.40 -0.18 0.00 0.00 0.82 0.00 0.00 66.70 66.94 1mxl h VAL 82 Cb 1.66 0.28 0.00 0.00 -1.52 0.00 0.00 31.29 31.71 1mxl h VAL 82 CO -0.05 0.10 0.11 0.03 0.02 0.00 0.00 177.57 177.77 1mxl h ARG 83 N 0.53 0.00 -0.01 1.57 3.08 -1.77 0.63 114.38 118.40 1mxl h ARG 83 Ca 0.36 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.41 1mxl h ARG 83 Cb 0.66 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.71 1mxl h ARG 83 CO -0.13 0.00 -0.24 0.00 -1.07 0.00 0.00 179.97 178.53 1mxl n MET 85 N 0.18 1.08 -3.15 0.00 1.56 0.21 -5.08 117.12 111.92 1mxl n MET 85 Ca 0.08 0.00 0.06 0.00 -0.27 0.00 0.00 57.70 57.56 1mxl n MET 85 Cb 0.36 0.00 -0.02 0.00 2.15 0.00 0.00 33.22 35.72 1mxl n MET 85 CO 0.00 0.00 0.00 0.21 -0.73 0.00 0.00 175.97 175.45 1mxl s LYS 86 N 0.00 0.11 -0.13 2.12 2.20 -1.26 -5.09 119.74 117.69 1mxl s LYS 86 Ca 0.00 0.18 -0.29 0.00 -0.36 0.00 0.00 55.97 55.50 1mxl s LYS 86 Cb 0.00 0.10 -0.06 0.00 -1.51 0.00 0.00 37.83 36.36 1mxl s LYS 86 CO 0.00 -0.12 1.96 0.34 -0.36 0.00 0.00 175.35 177.16 1mxl s ASP 87 N 2.97 6.06 0.00 1.43 -1.08 -1.26 -4.90 116.67 119.90 1mxl s ASP 87 Ca -0.02 2.08 0.00 0.00 -0.52 0.00 0.00 52.55 54.10 1mxl s ASP 87 Cb -0.08 -2.52 0.00 0.00 -1.46 0.00 0.00 42.92 38.85 1mxl s ASP 87 CO -0.10 -1.45 0.00 -0.67 0.52 0.00 0.00 175.17 173.47 1mxl n ASP 88 N 9.32 0.00 -0.13 -0.34 -0.08 -1.26 -5.34 116.55 118.72 1mxl n ASP 88 Ca 0.23 0.00 0.15 0.00 -1.51 0.00 0.00 54.79 53.67 1mxl n ASP 88 Cb 0.44 0.00 0.84 0.00 2.34 0.00 0.00 41.12 44.74 1mxl n ASP 88 CO 0.00 0.00 0.00 -1.54 0.12 0.00 0.00 177.20 175.78