#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 1.17 -3.24 6.12 2.03 -1.26 -1.24 116.55 120.13 1mxl n ASP 2 Ca 0.00 0.74 -0.11 0.00 0.52 0.00 0.00 54.79 55.94 1mxl n ASP 2 Cb 0.00 -0.98 0.03 0.00 -0.72 0.00 0.00 41.12 39.46 1mxl n ASP 2 CO 0.00 0.00 0.00 -0.67 -1.92 0.00 0.00 177.20 174.61 1mxl n ASP 3 N 7.21 -6.91 0.16 1.67 -0.08 -1.26 -4.89 116.55 112.45 1mxl n ASP 3 Ca 0.47 -0.49 0.00 0.00 -1.51 0.00 0.00 54.79 53.27 1mxl n ASP 3 Cb 0.01 -4.89 0.27 0.00 2.34 0.00 0.00 41.12 38.86 1mxl n ASP 3 CO 0.00 0.00 0.00 -0.29 0.12 0.00 0.00 177.20 177.03 1mxl h ILE 4 N -0.48 1.34 0.15 5.18 2.10 -1.64 -3.20 117.51 120.96 1mxl h ILE 4 Ca -0.36 -1.64 -0.01 0.00 1.08 0.00 0.00 64.86 63.93 1mxl h ILE 4 Cb 1.19 1.87 0.00 0.00 -1.09 0.00 0.00 36.82 38.79 1mxl h ILE 4 CO 0.38 0.47 -0.07 1.88 -1.08 0.00 0.00 178.15 179.73 1mxl h TYR 5 N 0.02 -0.18 -1.24 2.19 0.05 -1.90 -2.80 116.97 113.11 1mxl h TYR 5 Ca -0.00 -0.00 0.36 0.00 0.05 0.00 0.00 58.73 59.13 1mxl h TYR 5 Cb 0.85 0.06 -0.05 0.00 1.01 0.00 0.00 36.73 38.60 1mxl h TYR 5 CO 0.00 0.18 1.04 0.87 -1.05 0.00 0.00 178.16 179.20 1mxl h LYS 6 N -0.58 0.00 0.16 4.88 1.79 -1.93 -1.37 116.57 119.52 1mxl h LYS 6 Ca -0.02 0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 58.44 1mxl h LYS 6 Cb 0.45 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.10 1mxl h LYS 6 CO 0.03 0.00 -0.08 0.00 -1.08 0.00 0.00 179.45 178.32 1mxl h ALA 7 N 1.09 -0.35 -1.32 3.86 0.00 -1.56 -3.00 119.26 117.98 1mxl h ALA 7 Ca 0.59 -0.05 0.38 0.00 0.00 0.00 0.00 54.91 55.83 1mxl h ALA 7 Cb 2.65 0.09 -0.08 0.00 0.00 0.00 0.00 17.79 20.45 1mxl h ALA 7 CO -0.01 -0.34 0.91 0.00 0.00 0.00 0.00 179.25 179.82 1mxl h ALA 8 N -1.51 3.01 0.35 0.00 0.00 -1.22 0.61 119.26 120.50 1mxl h ALA 8 Ca -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.87 1mxl h ALA 8 Cb 0.17 0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.07 1mxl h ALA 8 CO 0.04 -1.45 -0.17 0.28 0.00 0.00 0.00 179.25 177.95 1mxl h VAL 9 N 0.09 0.66 0.00 0.00 2.07 -1.39 -2.34 116.25 115.35 1mxl h VAL 9 Ca 0.68 -0.41 0.00 0.00 0.82 0.00 0.00 66.70 67.79 1mxl h VAL 9 Cb 2.43 0.87 0.00 0.00 -1.52 0.00 0.00 31.29 33.07 1mxl h VAL 9 CO -0.14 0.08 0.00 1.21 0.02 0.00 0.00 177.57 178.74 1mxl n GLU 10 N -5.20 0.02 -0.67 1.57 2.13 0.13 -1.74 120.64 116.89 1mxl n GLU 10 Ca -0.10 0.33 0.01 0.00 0.66 0.00 0.00 57.16 58.06 1mxl n GLU 10 Cb 0.26 -1.50 0.24 0.00 0.27 0.00 0.00 31.44 30.71 1mxl n GLU 10 CO 0.00 0.00 0.00 1.04 -0.41 0.00 0.00 177.13 177.76 1mxl n GLN 11 N -1.46 2.66 -2.65 5.31 6.02 -0.73 -5.01 117.38 121.53 1mxl n GLN 11 Ca 0.02 -2.99 -0.37 0.00 -0.01 0.00 0.00 57.00 53.65 1mxl n GLN 11 Cb 0.09 -1.90 -0.05 0.00 1.02 0.00 0.00 30.24 29.40 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 -3.01 4.28 0.41 1.08 1.43 -0.71 -4.99 118.68 117.16 1mxl s LEU 12 Ca 0.45 1.96 -0.24 0.00 -1.03 0.00 0.00 54.13 55.27 1mxl s LEU 12 Cb 0.38 -4.05 -0.08 0.00 0.03 0.00 0.00 46.19 42.47 1mxl s LEU 12 CO 0.07 -0.25 1.11 0.42 0.23 0.00 0.00 176.35 177.93 1mxl s THR 13 N -1.59 3.40 0.22 5.49 -4.23 -1.26 -4.75 115.64 112.93 1mxl s THR 13 Ca 0.53 1.12 -0.16 0.00 -1.18 0.00 0.00 61.69 62.00 1mxl s THR 13 Cb -0.21 -3.60 0.25 0.00 1.34 0.00 0.00 72.50 70.28 1mxl s THR 13 CO 0.27 0.05 1.58 -0.08 -0.54 0.00 0.00 174.62 175.89 1mxl h GLU 14 N 2.52 -0.05 -0.56 3.99 4.81 -1.99 0.28 114.58 123.58 1mxl h GLU 14 Ca -0.49 0.00 -0.08 0.00 -0.13 0.00 0.00 59.36 58.67 1mxl h GLU 14 Cb 1.23 0.01 -0.02 0.00 0.63 0.00 0.00 28.75 30.60 1mxl h GLU 14 CO 0.62 -0.03 0.05 1.49 -0.73 0.00 0.00 179.01 180.41 1mxl h GLU 15 N -0.05 0.92 0.57 1.92 4.81 -1.97 -1.66 114.58 119.12 1mxl h GLU 15 Ca 0.33 -0.25 -0.03 0.00 -0.13 0.00 0.00 59.36 59.29 1mxl h GLU 15 Cb 0.59 -0.11 0.01 0.00 0.63 0.00 0.00 28.75 29.87 1mxl h GLU 15 CO -0.85 0.89 -0.27 0.37 -0.73 0.00 0.00 179.01 178.41 1mxl h GLN 16 N 0.86 -0.73 -0.20 1.92 4.15 -0.86 -0.24 115.11 120.01 1mxl h GLN 16 Ca 0.17 0.05 0.06 0.00 0.77 0.00 0.00 58.65 59.70 1mxl h GLN 16 Cb 0.44 0.17 -0.01 0.00 0.21 0.00 0.00 27.48 28.29 1mxl h GLN 16 CO 0.02 -0.49 0.23 -0.22 -1.93 0.00 0.00 178.83 176.44 1mxl h LYS 17 N -0.78 0.00 0.00 1.69 3.11 -1.23 0.33 116.57 119.69 1mxl h LYS 17 Ca -0.08 0.00 -0.05 0.00 -2.81 0.00 0.00 60.65 57.71 1mxl h LYS 17 Cb 0.58 0.00 -0.01 0.00 -1.00 0.00 0.00 32.23 31.81 1mxl h LYS 17 CO 0.13 0.00 -0.24 -0.91 -2.81 0.00 0.00 179.45 175.62 1mxl h ASN 18 N 0.00 0.00 0.15 4.20 2.35 -0.79 -2.51 115.58 118.97 1mxl h ASN 18 Ca 0.10 0.00 -0.25 0.00 -0.55 0.00 0.00 56.30 55.60 1mxl h ASN 18 Cb 0.56 0.00 0.03 0.00 0.05 0.00 0.00 38.32 38.95 1mxl h ASN 18 CO -0.00 0.24 -1.06 -0.33 -1.65 0.00 0.00 177.43 174.63 1mxl h GLU 19 N 0.00 0.46 0.00 0.81 5.08 0.15 -3.31 114.58 117.78 1mxl h GLU 19 Ca -0.00 -0.69 -0.00 0.00 -1.00 0.00 0.00 59.36 57.66 1mxl h GLU 19 Cb 0.97 0.24 0.00 0.00 0.50 0.00 0.00 28.75 30.46 1mxl h GLU 19 CO 0.03 1.31 -0.00 0.74 -1.00 0.00 0.00 179.01 180.09 1mxl h PHE 20 N -0.04 -0.01 -1.26 4.33 0.04 -1.52 -2.92 116.94 115.56 1mxl h PHE 20 Ca -0.17 -0.00 0.36 0.00 2.80 0.00 0.00 57.97 60.96 1mxl h PHE 20 Cb 1.80 0.00 -0.05 0.00 2.20 0.00 0.00 35.95 39.90 1mxl h PHE 20 CO 0.15 0.52 1.08 1.57 -0.60 0.00 0.00 178.31 181.04 1mxl h LYS 21 N -0.54 0.00 0.24 1.51 5.09 -1.59 0.11 116.57 121.39 1mxl h LYS 21 Ca -0.00 0.00 -0.01 0.00 0.09 0.00 0.00 60.65 60.73 1mxl h LYS 21 Cb 0.53 0.00 0.00 0.00 0.10 0.00 0.00 32.23 32.86 1mxl h LYS 21 CO 0.00 0.00 -0.11 0.00 -2.09 0.00 0.00 179.45 177.25 1mxl h ALA 22 N 1.01 -0.39 -0.51 0.07 0.00 -1.60 -3.01 119.26 114.84 1mxl h ALA 22 Ca 0.60 -0.07 0.10 0.00 0.00 0.00 0.00 54.91 55.54 1mxl h ALA 22 Cb 2.76 0.12 -0.08 0.00 0.00 0.00 0.00 17.79 20.59 1mxl h ALA 22 CO -0.01 -0.36 0.01 0.00 0.00 0.00 0.00 179.25 178.89 1mxl h ALA 23 N -1.32 0.49 -1.05 0.00 0.00 -0.95 0.14 119.26 116.57 1mxl h ALA 23 Ca -0.03 0.14 0.28 0.00 0.00 0.00 0.00 54.91 55.30 1mxl h ALA 23 Cb 0.24 0.24 -0.11 0.00 0.00 0.00 0.00 17.79 18.17 1mxl h ALA 23 CO 0.05 -0.38 0.66 0.35 0.00 0.00 0.00 179.25 179.93 1mxl h PHE 24 N 0.13 0.76 -0.26 0.00 3.57 -0.99 0.43 116.94 120.58 1mxl h PHE 24 Ca 0.26 0.03 -0.19 0.00 3.53 0.00 0.00 57.97 61.60 1mxl h PHE 24 Cb 0.38 -0.22 0.00 0.00 2.79 0.00 0.00 35.95 38.91 1mxl h PHE 24 CO -0.30 0.03 -0.57 0.22 -2.23 0.00 0.00 178.31 175.46 1mxl h ASP 25 N 0.42 0.92 0.31 0.41 3.58 -0.59 -2.91 116.42 118.56 1mxl h ASP 25 Ca 0.63 -0.50 -0.10 0.00 0.42 0.00 0.00 57.03 57.48 1mxl h ASP 25 Cb 1.52 -0.27 -0.01 0.00 1.72 0.00 0.00 39.33 42.29 1mxl h ASP 25 CO -0.37 1.29 -0.42 0.40 -2.88 0.00 0.00 179.24 177.26 1mxl h ILE 26 N 0.63 1.31 0.74 2.25 5.03 0.30 -1.04 117.51 126.73 1mxl h ILE 26 Ca 0.01 -1.51 -0.04 0.00 -0.12 0.00 0.00 64.86 63.20 1mxl h ILE 26 Cb 1.17 1.73 0.01 0.00 -3.03 0.00 0.00 36.82 36.70 1mxl h ILE 26 CO 0.12 0.44 -0.36 -0.26 -0.68 0.00 0.00 178.15 177.42 1mxl h PHE 27 N 0.12 -0.93 0.00 1.37 -1.00 -0.51 -2.90 116.94 113.10 1mxl h PHE 27 Ca 0.01 -0.02 0.00 0.00 2.81 0.00 0.00 57.97 60.77 1mxl h PHE 27 Cb 0.80 0.31 0.00 0.00 3.61 0.00 0.00 35.95 40.66 1mxl h PHE 27 CO 0.01 -0.56 0.00 1.33 -1.61 0.00 0.00 178.31 177.48 1mxl n VAL 28 N -5.45 0.00 -1.50 -0.55 0.24 -1.11 -3.98 118.33 105.98 1mxl n VAL 28 Ca -0.13 0.00 -0.41 0.00 -2.04 0.00 0.00 64.34 61.76 1mxl n VAL 28 Cb 0.40 -0.31 -0.11 0.00 -1.47 0.00 0.00 33.84 32.35 1mxl n VAL 28 CO 0.00 0.00 0.00 -0.11 -2.14 0.00 0.00 176.83 174.58 1mxl n LEU 29 N -0.81 0.94 0.00 1.34 0.00 -0.39 0.26 117.00 118.33 1mxl n LEU 29 Ca 0.15 0.04 0.00 0.00 0.00 0.00 0.00 56.01 56.19 1mxl n LEU 29 Cb 0.07 -1.11 0.00 0.00 0.00 0.00 0.00 43.42 42.38 1mxl n LEU 29 CO 0.11 -0.95 0.00 0.61 0.00 0.00 0.00 177.39 177.16 1mxl n GLY 30 N 6.43 2.12 0.00 -3.96 0.00 -1.26 -5.03 105.19 103.48 1mxl n GLY 30 Ca 0.57 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.59 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 -0.89 0.00 0.14 4.61 0.00 0.73 -5.05 120.51 120.06 1mxl n ALA 31 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1mxl n ALA 31 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 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 0.00 0.00 -0.77 0.00 2.13 -1.26 -4.87 120.64 115.86 1mxl n GLU 32 Ca 0.00 0.00 -0.07 0.00 0.66 0.00 0.00 57.16 57.75 1mxl n GLU 32 Cb 0.00 0.00 0.21 0.00 0.27 0.00 0.00 31.44 31.92 1mxl n GLU 32 CO 0.00 0.00 0.00 -3.47 -0.41 0.00 0.00 177.13 173.25 1mxl n ASP 33 N -3.43 3.96 -2.98 4.31 2.03 -1.26 -4.86 116.55 114.33 1mxl n ASP 33 Ca 0.00 -2.93 -0.21 0.00 0.52 0.00 0.00 54.79 52.18 1mxl n ASP 33 Cb 0.00 -0.69 0.05 0.00 -0.72 0.00 0.00 41.12 39.76 1mxl n ASP 33 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1mxl n GLY 34 N -0.14 -0.38 3.64 0.27 0.00 -1.26 -5.00 105.19 102.31 1mxl n GLY 34 Ca 0.32 0.09 -0.24 0.00 0.00 0.00 0.00 46.02 46.19 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 -2.49 2.48 -0.35 0.00 1.01 -0.14 -4.66 121.20 117.05 1mxl s ILE 36 Ca 0.35 -1.87 0.13 0.00 0.00 0.00 0.00 60.65 59.25 1mxl s ILE 36 Cb -0.01 -2.17 0.41 0.00 0.01 0.00 0.00 42.46 40.70 1mxl s ILE 36 CO 0.20 -0.05 1.47 -1.20 0.00 0.00 0.00 174.94 175.36 1mxl n SER 37 N 0.44 -1.38 0.00 3.58 7.64 -1.26 -2.41 113.62 120.24 1mxl n SER 37 Ca -0.14 -2.27 0.00 0.00 1.01 0.00 0.00 58.87 57.47 1mxl n SER 37 Cb 0.55 0.69 0.00 0.00 -1.01 0.00 0.00 64.21 64.44 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 -1.26 0.00 -0.32 0.44 -2.24 -1.26 -4.42 114.28 105.21 1mxl n THR 38 Ca -0.13 0.00 0.21 0.00 -2.27 0.00 0.00 64.05 61.86 1mxl n THR 38 Cb 0.87 0.00 0.47 0.00 -2.10 0.00 0.00 70.33 69.56 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 0.45 0.02 -0.78 1.57 -1.97 2.30 116.57 118.16 1mxl h LYS 39 Ca 0.00 -0.03 -0.32 0.00 -1.87 0.00 0.00 60.65 58.43 1mxl h LYS 39 Cb 0.00 -0.10 -0.05 0.00 0.08 0.00 0.00 32.23 32.16 1mxl h LYS 39 CO 0.00 0.30 -1.90 0.39 -0.57 0.00 0.00 179.45 177.67 1mxl n GLU 40 N -4.68 0.66 -0.01 3.15 4.71 -1.26 -4.07 120.64 119.14 1mxl n GLU 40 Ca 0.25 0.23 -0.01 0.00 -0.01 0.00 0.00 57.16 57.62 1mxl n GLU 40 Cb 0.81 -1.72 -0.00 0.00 -1.01 0.00 0.00 31.44 29.51 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 0.01 -0.05 -1.63 -4.62 5.85 -0.91 -3.29 115.31 110.67 1mxl h LEU 41 Ca -0.36 0.00 0.41 0.00 0.84 0.00 0.00 57.88 58.77 1mxl h LEU 41 Cb 2.06 0.01 -0.06 0.00 0.37 0.00 0.00 40.66 43.04 1mxl h LEU 41 CO 0.07 0.32 1.21 1.23 -0.34 0.00 0.00 178.44 180.92 1mxl h GLY 42 N -0.77 0.00 1.18 3.75 0.00 0.35 0.94 103.07 108.51 1mxl h GLY 42 Ca -0.01 0.00 0.11 0.00 0.00 0.00 0.00 47.33 47.43 1mxl h GLY 42 CO 0.01 0.00 0.31 0.50 0.00 0.00 0.00 176.54 177.36 1mxl h LYS 43 N 0.00 0.00 0.16 4.80 1.57 -1.63 -1.64 116.57 119.84 1mxl h LYS 43 Ca 0.67 0.00 -0.35 0.00 -1.87 0.00 0.00 60.65 59.10 1mxl h LYS 43 Cb 3.07 0.00 0.00 0.00 0.08 0.00 0.00 32.23 35.38 1mxl h LYS 43 CO -0.01 0.00 -1.76 0.28 -0.57 0.00 0.00 179.45 177.39 1mxl h VAL 44 N 0.00 0.91 -0.73 0.50 2.07 0.73 -3.32 116.25 116.41 1mxl h VAL 44 Ca 0.18 -2.53 0.21 0.00 0.82 0.00 0.00 66.70 65.38 1mxl h VAL 44 Cb 0.79 2.71 -0.03 0.00 -1.52 0.00 0.00 31.29 33.24 1mxl h VAL 44 CO -0.00 0.85 0.54 0.24 0.02 0.00 0.00 177.57 179.22 1mxl h MET 45 N 0.09 0.00 0.00 1.57 2.86 -1.33 0.55 114.93 118.67 1mxl h MET 45 Ca -0.34 0.00 -0.12 0.00 -2.06 0.00 0.00 59.70 57.17 1mxl h MET 45 Cb 2.08 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 33.72 1mxl h MET 45 CO 0.16 0.00 -0.59 0.00 1.06 0.00 0.00 176.91 177.54 1mxl h ARG 46 N 0.00 0.00 0.00 1.72 3.08 -1.57 -2.31 114.38 115.30 1mxl h ARG 46 Ca 0.35 0.00 -0.12 0.00 0.07 0.00 0.00 59.98 60.28 1mxl h ARG 46 Cb 1.43 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 31.47 1mxl h ARG 46 CO -0.00 0.59 -0.83 0.52 -1.07 0.00 0.00 179.97 179.18 1mxl h MET 47 N 0.00 0.00 0.00 0.04 2.86 -0.09 -3.22 114.93 114.53 1mxl h MET 47 Ca -0.01 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.63 1mxl h MET 47 Cb 1.29 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.95 1mxl h MET 47 CO 0.08 0.39 0.00 1.28 1.06 0.00 0.00 176.91 179.72 1mxl n LEU 48 N -3.08 0.00 0.00 1.22 4.77 -0.25 -4.82 117.00 114.84 1mxl n LEU 48 Ca -0.02 0.29 0.00 0.00 -0.03 0.00 0.00 56.01 56.25 1mxl n LEU 48 Cb 0.76 -0.29 0.00 0.00 -2.33 0.00 0.00 43.42 41.56 1mxl n LEU 48 CO 0.41 -0.10 0.00 0.61 -1.33 0.00 0.00 177.39 176.98 1mxl n GLY 49 N 0.42 1.21 0.00 -0.72 0.00 -1.21 -5.07 105.19 99.82 1mxl n GLY 49 Ca 0.09 -0.31 0.00 0.00 0.00 0.00 0.00 46.02 45.81 1mxl n GLY 49 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1mxl n GLN 50 N -1.54 0.00 0.00 1.61 6.02 -0.88 -5.06 117.38 117.54 1mxl n GLN 50 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.99 1mxl n GLN 50 Cb 0.09 0.00 0.00 0.00 1.02 0.00 0.00 30.24 31.35 1mxl n GLN 50 CO 0.00 0.00 0.00 -1.71 -1.01 0.00 0.00 177.06 174.34 1mxl n ASN 51 N -1.35 0.00 -4.28 1.08 5.15 -1.25 -3.58 115.26 111.03 1mxl n ASN 51 Ca 0.00 0.00 -0.29 0.00 -0.60 0.00 0.00 54.58 53.69 1mxl n ASN 51 Cb 0.00 0.00 0.19 0.00 -0.53 0.00 0.00 39.78 39.44 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 -0.00 0.67 1.20 0.04 -1.26 -5.04 135.00 130.61 1mxl s PRO 52 Ca 0.00 0.07 -0.09 0.00 0.04 0.00 0.00 61.00 61.02 1mxl s PRO 52 Cb 0.00 -1.73 0.02 0.00 0.04 0.00 0.00 34.50 32.84 1mxl s PRO 52 CO 0.00 -2.93 1.03 0.95 0.04 0.00 0.00 177.00 176.09 1mxl s THR 53 N -3.22 3.32 0.05 1.26 -4.23 -1.26 -4.94 115.64 106.62 1mxl s THR 53 Ca 0.68 0.21 0.26 0.00 -1.18 0.00 0.00 61.69 61.66 1mxl s THR 53 Cb -0.12 -3.39 0.27 0.00 1.34 0.00 0.00 72.50 70.60 1mxl s THR 53 CO 0.55 -0.47 1.82 1.55 -0.54 0.00 0.00 174.62 177.53 1mxl h PRO 54 N -0.52 0.00 0.02 3.99 0.13 -2.00 -2.22 132.00 131.40 1mxl h PRO 54 Ca -0.45 0.00 -0.23 0.00 -0.87 0.00 0.00 66.00 64.45 1mxl h PRO 54 Cb 1.27 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.37 1mxl h PRO 54 CO 0.63 0.17 -1.10 1.49 -0.23 0.00 0.00 178.00 178.96 1mxl h GLU 55 N 0.00 0.04 0.00 0.86 4.57 -2.03 -3.27 114.58 114.76 1mxl h GLU 55 Ca -0.00 -0.07 -0.05 0.00 -1.18 0.00 0.00 59.36 58.05 1mxl h GLU 55 Cb 0.76 0.03 -0.01 0.00 -0.16 0.00 0.00 28.75 29.37 1mxl h GLU 55 CO 0.02 1.00 -0.57 0.93 -1.18 0.00 0.00 179.01 179.21 1mxl h GLU 56 N 0.01 0.00 0.03 1.92 5.08 -1.91 -3.34 114.58 116.37 1mxl h GLU 56 Ca -0.05 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.31 1mxl h GLU 56 Cb 1.82 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 31.07 1mxl h GLU 56 CO 0.14 0.17 -0.02 -0.07 -1.00 0.00 0.00 179.01 178.23 1mxl h LEU 57 N 0.00 -0.04 -2.30 1.33 3.38 -1.45 -0.75 115.31 115.48 1mxl h LEU 57 Ca -0.02 0.00 0.02 0.00 0.09 0.00 0.00 57.88 57.97 1mxl h LEU 57 Cb 1.18 0.01 -0.00 0.00 0.09 0.00 0.00 40.66 41.94 1mxl h LEU 57 CO 0.02 -0.03 0.23 -0.61 0.09 0.00 0.00 178.44 178.14 1mxl h GLN 58 N -0.05 0.00 -0.26 1.13 -0.00 -1.68 0.45 115.11 114.70 1mxl h GLN 58 Ca -0.00 0.00 -0.15 0.00 -0.00 0.00 0.00 58.65 58.50 1mxl h GLN 58 Cb 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 27.48 27.51 1mxl h GLN 58 CO 0.00 0.00 -0.44 1.49 0.00 0.00 0.00 178.83 179.89 1mxl h GLU 59 N 0.00 0.65 0.00 1.69 4.57 -1.29 -1.36 114.58 118.84 1mxl h GLU 59 Ca 0.04 -0.35 -0.01 0.00 -1.18 0.00 0.00 59.36 57.86 1mxl h GLU 59 Cb 0.49 0.02 -0.00 0.00 -0.16 0.00 0.00 28.75 29.10 1mxl h GLU 59 CO -0.00 0.96 -0.03 1.98 -1.18 0.00 0.00 179.01 180.74 1mxl h MET 60 N 0.53 0.00 0.03 1.92 4.05 -0.82 -2.86 114.93 117.77 1mxl h MET 60 Ca 0.04 0.00 -0.32 0.00 -0.28 0.00 0.00 59.70 59.14 1mxl h MET 60 Cb 0.97 0.00 -0.05 0.00 -0.80 0.00 0.00 31.60 31.72 1mxl h MET 60 CO 0.09 0.03 -1.89 -0.89 0.23 0.00 0.00 176.91 174.48 1mxl n ILE 61 N -3.16 1.61 1.18 1.77 -0.00 -1.01 -3.92 119.36 115.82 1mxl n ILE 61 Ca -0.00 -0.77 0.12 0.00 -0.00 0.00 0.00 62.75 62.10 1mxl n ILE 61 Cb 0.27 -1.12 0.61 0.00 -0.00 0.00 0.00 39.64 39.41 1mxl n ILE 61 CO 0.00 0.00 0.00 0.47 -0.00 0.00 0.00 176.55 177.02 1mxl n ASP 62 N -3.10 0.00 0.11 4.38 9.92 -0.54 -1.99 116.55 125.32 1mxl n ASP 62 Ca -0.23 -0.17 -0.02 0.00 -0.53 0.00 0.00 54.79 53.84 1mxl n ASP 62 Cb 1.06 -0.24 0.02 0.00 -0.64 0.00 0.00 41.12 41.33 1mxl n ASP 62 CO 0.00 0.00 0.00 -0.33 0.13 0.00 0.00 177.20 177.00 1mxl h GLU 63 N 0.00 0.00 -0.00 -1.24 4.39 -1.63 -3.32 114.58 112.77 1mxl h GLU 63 Ca 0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 1mxl h GLU 63 Cb 0.18 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.83 1mxl h GLU 63 CO 0.00 0.72 -0.05 1.33 -1.16 0.00 0.00 179.01 179.85 1mxl n VAL 64 N -3.40 0.00 -2.03 3.13 0.24 -1.16 -4.92 118.33 110.19 1mxl n VAL 64 Ca 0.00 -0.48 -0.27 0.00 -2.04 0.00 0.00 64.34 61.56 1mxl n VAL 64 Cb 0.78 1.03 -0.05 0.00 -1.47 0.00 0.00 33.84 34.13 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 -0.68 5.12 0.00 -1.34 -1.08 -0.84 -4.74 116.67 113.11 1mxl s ASP 65 Ca 0.02 -0.58 0.06 0.00 -0.52 0.00 0.00 52.55 51.53 1mxl s ASP 65 Cb 0.02 -2.56 0.30 0.00 -1.46 0.00 0.00 42.92 39.22 1mxl s ASP 65 CO 0.06 -2.75 1.20 1.21 0.52 0.00 0.00 175.17 175.42 1mxl n GLU 66 N 8.88 1.18 -0.04 4.34 2.13 -1.26 -3.21 120.64 132.66 1mxl n GLU 66 Ca 0.39 -0.28 0.00 0.00 0.66 0.00 0.00 57.16 57.94 1mxl n GLU 66 Cb 0.47 -1.12 0.01 0.00 0.27 0.00 0.00 31.44 31.07 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 -0.33 0.76 -3.17 4.31 5.68 -1.26 -4.98 116.55 117.55 1mxl n ASP 67 Ca 0.05 -1.50 -0.19 0.00 -0.50 0.00 0.00 54.79 52.66 1mxl n ASP 67 Cb 0.08 -0.03 -0.01 0.00 -1.14 0.00 0.00 41.12 40.01 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 -0.23 -0.48 0.21 6.12 0.00 -1.20 -4.83 105.19 104.78 1mxl n GLY 68 Ca 0.01 0.06 -0.08 0.00 0.00 0.00 0.00 46.02 46.01 1mxl n GLY 68 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1mxl h SER 69 N -0.61 -0.38 0.00 1.61 4.64 -1.94 -3.48 113.55 113.39 1mxl h SER 69 Ca -0.34 -0.02 0.00 0.00 -0.47 0.00 0.00 61.79 60.96 1mxl h SER 69 Cb 1.23 0.10 0.00 0.00 -0.31 0.00 0.00 62.40 63.42 1mxl h SER 69 CO 0.44 0.08 0.00 0.61 -0.87 0.00 0.00 176.83 177.09 1mxl n GLY 70 N 0.60 0.01 3.26 -0.77 0.00 -1.26 -5.13 105.19 101.90 1mxl n GLY 70 Ca -0.06 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.82 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 -0.99 0.26 0.03 2.61 -4.23 -1.26 -4.75 115.64 107.32 1mxl s THR 71 Ca 0.00 -2.00 0.05 0.00 -1.18 0.00 0.00 61.69 58.56 1mxl s THR 71 Cb 0.00 -2.57 -0.02 0.00 1.34 0.00 0.00 72.50 71.25 1mxl s THR 71 CO 0.00 -0.00 -0.14 -0.69 -0.54 0.00 0.00 174.62 173.25 1mxl s VAL 72 N -3.97 1.10 0.40 2.29 1.01 -1.01 -4.87 120.40 115.35 1mxl s VAL 72 Ca 0.38 -0.95 0.01 0.00 0.00 0.00 0.00 61.98 61.43 1mxl s VAL 72 Cb 0.07 -0.99 -0.00 0.00 0.00 0.00 0.00 36.38 35.46 1mxl s VAL 72 CO 0.13 0.04 0.04 -0.90 0.00 0.00 0.00 175.10 174.40 1mxl n ASP 73 N 2.00 2.54 0.33 3.32 5.68 -1.26 -0.97 116.55 128.18 1mxl n ASP 73 Ca -0.18 -2.87 0.14 0.00 -0.50 0.00 0.00 54.79 51.38 1mxl n ASP 73 Cb 0.55 0.49 0.76 0.00 -1.14 0.00 0.00 41.12 41.77 1mxl n ASP 73 CO 0.00 0.00 0.00 0.15 -1.33 0.00 0.00 177.20 176.02 1mxl h PHE 74 N 1.34 0.00 0.00 2.11 3.04 -1.97 0.38 116.94 121.83 1mxl h PHE 74 Ca -0.33 0.00 -0.00 0.00 3.98 0.00 0.00 57.97 61.62 1mxl h PHE 74 Cb 1.06 0.00 0.00 0.00 2.56 0.00 0.00 35.95 39.57 1mxl h PHE 74 CO 0.00 0.00 -0.00 -0.44 -2.02 0.00 0.00 178.31 175.85 1mxl h ASP 75 N 0.00 -0.00 0.08 0.41 3.32 -1.97 -2.81 116.42 115.44 1mxl h ASP 75 Ca 0.00 0.00 -0.00 0.00 0.02 0.00 0.00 57.03 57.05 1mxl h ASP 75 Cb 0.72 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.27 1mxl h ASP 75 CO 0.00 0.08 -0.02 -0.33 -1.72 0.00 0.00 179.24 177.25 1mxl h GLU 76 N -0.16 0.00 0.34 3.56 5.08 -1.80 -2.52 114.58 119.08 1mxl h GLU 76 Ca -0.00 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.34 1mxl h GLU 76 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.26 1mxl h GLU 76 CO 0.00 0.02 -0.17 0.35 -1.00 0.00 0.00 179.01 178.21 1mxl h PHE 77 N 0.00 -0.43 -0.94 4.33 3.57 -0.38 -1.55 116.94 121.54 1mxl h PHE 77 Ca -0.00 -0.01 0.24 0.00 3.53 0.00 0.00 57.97 61.73 1mxl h PHE 77 Cb 0.06 0.14 -0.06 0.00 2.79 0.00 0.00 35.95 38.89 1mxl h PHE 77 CO 0.00 -0.27 0.64 -0.07 -2.23 0.00 0.00 178.31 176.39 1mxl h LEU 78 N -0.83 0.22 -0.45 0.59 3.38 -1.37 0.27 115.31 117.12 1mxl h LEU 78 Ca -0.05 0.03 -0.17 0.00 0.09 0.00 0.00 57.88 57.78 1mxl h LEU 78 Cb 0.35 -0.01 -0.00 0.00 0.09 0.00 0.00 40.66 41.09 1mxl h LEU 78 CO 0.08 0.07 -0.54 0.58 0.09 0.00 0.00 178.44 178.72 1mxl h VAL 79 N 0.21 1.30 0.00 1.22 2.07 -1.43 -2.78 116.25 116.85 1mxl h VAL 79 Ca 0.48 -1.76 -0.00 0.00 0.82 0.00 0.00 66.70 66.23 1mxl h VAL 79 Cb 1.51 1.70 -0.00 0.00 -1.52 0.00 0.00 31.29 32.98 1mxl h VAL 79 CO -0.12 0.56 -0.01 -0.03 0.02 0.00 0.00 177.57 177.99 1mxl h MET 80 N 0.51 0.00 0.00 1.57 -1.53 0.60 0.10 114.93 116.19 1mxl h MET 80 Ca 0.01 0.00 0.00 0.00 -3.44 0.00 0.00 59.70 56.27 1mxl h MET 80 Cb 1.10 0.00 0.00 0.00 -0.55 0.00 0.00 31.60 32.15 1mxl h MET 80 CO 0.11 0.01 -0.29 -1.33 0.14 0.00 0.00 176.91 175.55 1mxl n MET 81 N -3.52 0.08 -0.05 0.39 2.00 -1.05 -3.79 117.12 111.19 1mxl n MET 81 Ca -0.03 0.04 -0.13 0.00 0.00 0.00 0.00 57.70 57.59 1mxl n MET 81 Cb 0.10 -1.57 -0.14 0.00 0.00 0.00 0.00 33.22 31.61 1mxl n MET 81 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 175.97 176.25 1mxl n VAL 82 N -1.70 1.58 0.28 2.03 0.31 0.32 -2.96 118.33 118.19 1mxl n VAL 82 Ca 0.06 -0.76 0.15 0.00 -0.01 0.00 0.00 64.34 63.78 1mxl n VAL 82 Cb 0.37 -1.08 0.74 0.00 -0.91 0.00 0.00 33.84 32.96 1mxl n VAL 82 CO 0.00 0.00 0.00 0.03 -1.32 0.00 0.00 176.83 175.54 1mxl h ARG 83 N 0.01 0.00 0.00 5.55 3.08 -1.55 -2.35 114.38 119.12 1mxl h ARG 83 Ca -0.41 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.64 1mxl h ARG 83 Cb 2.06 0.00 0.00 0.00 0.08 0.00 0.00 29.97 32.11 1mxl h ARG 83 CO 0.05 0.00 -0.35 0.00 -1.07 0.00 0.00 179.97 178.60 1mxl n MET 85 N -1.18 1.26 -2.29 0.00 2.81 -0.89 -4.91 117.12 111.92 1mxl n MET 85 Ca 0.01 0.43 -0.03 0.00 -1.81 0.00 0.00 57.70 56.31 1mxl n MET 85 Cb 0.11 -2.27 -0.01 0.00 -0.71 0.00 0.00 33.22 30.33 1mxl n MET 85 CO 0.00 0.00 0.00 1.17 1.51 0.00 0.00 175.97 178.65 1mxl n LYS 86 N 6.50 0.21 -3.32 0.03 4.81 -1.26 -4.98 118.16 120.15 1mxl n LYS 86 Ca 0.31 -0.43 -0.23 0.00 -0.87 0.00 0.00 58.31 57.09 1mxl n LYS 86 Cb 0.18 0.33 0.02 0.00 0.02 0.00 0.00 35.03 35.58 1mxl n LYS 86 CO 0.00 0.00 0.00 -3.47 1.17 0.00 0.00 177.40 175.10 1mxl n ASP 87 N -2.67 -6.36 -3.16 3.14 -0.08 -1.26 -4.94 116.55 101.22 1mxl n ASP 87 Ca 0.01 -0.09 -0.25 0.00 -1.51 0.00 0.00 54.79 52.94 1mxl n ASP 87 Cb 0.08 -3.16 -0.05 0.00 2.34 0.00 0.00 41.12 40.32 1mxl n ASP 87 CO 0.00 0.00 0.00 -0.90 0.12 0.00 0.00 177.20 176.42 1mxl n ASP 88 N -0.84 3.07 0.00 1.67 5.75 -1.26 -5.32 116.55 119.62 1mxl n ASP 88 Ca -0.06 -3.37 0.00 0.00 -0.01 0.00 0.00 54.79 51.35 1mxl n ASP 88 Cb 0.60 -0.61 0.00 0.00 -1.03 0.00 0.00 41.12 40.08 1mxl n ASP 88 CO 0.00 0.00 0.00 -1.20 -0.11 0.00 0.00 177.20 175.89