#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kfx n ASP 2 N 0.00 -5.06 -0.04 7.83 9.92 -1.26 -4.92 116.55 123.02 2kfx n ASP 2 Ca 0.00 -1.07 -0.00 0.00 -0.53 0.00 0.00 54.79 53.19 2kfx n ASP 2 Cb 0.00 -2.86 -0.00 0.00 -0.64 0.00 0.00 41.12 37.62 2kfx n ASP 2 CO 0.00 0.00 0.00 0.44 0.13 0.00 0.00 177.20 177.77 2kfx h ASP 3 N -1.97 0.00 0.00 -2.24 3.32 -2.06 -2.93 116.42 110.53 2kfx h ASP 3 Ca -0.66 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.39 2kfx h ASP 3 Cb 1.37 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.92 2kfx h ASP 3 CO 0.48 0.43 0.63 0.16 -1.72 0.00 0.00 179.24 179.21 2kfx h ILE 4 N -0.84 0.00 0.00 0.35 -2.65 -2.01 0.12 117.51 112.49 2kfx h ILE 4 Ca 0.00 0.00 -0.08 0.00 1.03 0.00 0.00 64.86 65.81 2kfx h ILE 4 Cb 0.02 0.11 -0.01 0.00 -2.05 0.00 0.00 36.82 34.89 2kfx h ILE 4 CO 0.00 0.00 -0.85 -1.22 0.03 0.00 0.00 178.15 176.11 2kfx n TYR 5 N -1.96 0.82 0.32 0.16 4.01 -1.24 -4.11 117.16 115.16 2kfx n TYR 5 Ca -0.00 0.36 0.13 0.00 -0.16 0.00 0.00 57.90 58.22 2kfx n TYR 5 Cb 0.64 -0.84 0.69 0.00 -0.31 0.00 0.00 39.34 39.51 2kfx n TYR 5 CO 0.00 0.00 0.00 0.87 -0.46 0.00 0.00 176.86 177.27 2kfx h LYS 6 N -1.00 0.00 -0.23 -0.72 1.79 -0.59 0.38 116.57 116.20 2kfx h LYS 6 Ca -0.13 0.00 -0.19 0.00 -2.18 0.00 0.00 60.65 58.15 2kfx h LYS 6 Cb 0.82 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.47 2kfx h LYS 6 CO -0.08 0.00 -0.62 0.00 -1.08 0.00 0.00 179.45 177.67 2kfx h ALA 7 N 1.18 0.47 -0.14 3.86 0.00 -1.49 -3.18 119.26 119.95 2kfx h ALA 7 Ca 0.00 -0.54 -0.22 0.00 0.00 0.00 0.00 54.91 54.14 2kfx h ALA 7 Cb 0.80 -0.06 0.01 0.00 0.00 0.00 0.00 17.79 18.54 2kfx h ALA 7 CO 0.00 0.69 -0.78 0.00 0.00 0.00 0.00 179.25 179.15 2kfx h ALA 8 N 0.71 0.28 -0.79 0.00 0.00 -0.41 -3.09 119.26 115.96 2kfx h ALA 8 Ca -0.01 -0.60 0.23 0.00 0.00 0.00 0.00 54.91 54.53 2kfx h ALA 8 Cb 1.22 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.97 2kfx h ALA 8 CO 0.13 0.66 0.58 0.28 0.00 0.00 0.00 179.25 180.91 2kfx h VAL 9 N 0.51 0.57 0.00 0.00 2.07 -1.47 0.88 116.25 118.81 2kfx h VAL 9 Ca -0.06 0.00 -0.06 0.00 0.82 0.00 0.00 66.70 67.40 2kfx h VAL 9 Cb 1.42 0.59 -0.01 0.00 -1.52 0.00 0.00 31.29 31.77 2kfx h VAL 9 CO 0.16 0.00 -0.27 -0.33 0.02 0.00 0.00 177.57 177.15 2kfx h GLU 10 N 0.00 0.00 0.00 1.57 4.39 -1.52 -2.88 114.58 116.14 2kfx h GLU 10 Ca 0.38 0.00 -0.05 0.00 0.34 0.00 0.00 59.36 60.02 2kfx h GLU 10 Cb 1.54 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 30.18 2kfx h GLU 10 CO -0.00 0.27 -0.26 1.96 -1.16 0.00 0.00 179.01 179.82 2kfx h GLN 11 N 0.00 0.00 -6.63 2.33 4.20 0.70 -3.43 115.11 112.29 2kfx h GLN 11 Ca -0.00 0.00 -0.56 0.00 0.06 0.00 0.00 58.65 58.14 2kfx h GLN 11 Cb 0.91 0.00 -0.06 0.00 0.30 0.00 0.00 27.48 28.62 2kfx h GLN 11 CO 0.04 0.26 0.97 -0.51 -0.67 0.00 0.00 178.83 178.91 2kfx s LEU 12 N -6.41 3.64 0.74 1.46 1.43 -1.03 -5.01 118.68 113.50 2kfx s LEU 12 Ca 0.04 0.63 -0.11 0.00 -1.03 0.00 0.00 54.13 53.66 2kfx s LEU 12 Cb 0.07 -3.55 0.04 0.00 0.03 0.00 0.00 46.19 42.78 2kfx s LEU 12 CO 0.69 -1.29 1.08 -0.89 0.23 0.00 0.00 176.35 176.18 2kfx s THR 13 N 4.72 3.54 -2.00 5.49 2.01 -1.26 -4.86 115.64 123.28 2kfx s THR 13 Ca 0.52 0.52 0.02 0.00 0.31 0.00 0.00 61.69 63.07 2kfx s THR 13 Cb -0.10 -3.08 0.07 0.00 0.01 0.00 0.00 72.50 69.40 2kfx s THR 13 CO 0.31 -0.64 0.53 -0.62 -0.69 0.00 0.00 174.62 173.52 2kfx n GLU 14 N -3.29 0.38 -0.08 4.92 1.02 -1.26 -2.66 120.64 119.66 2kfx n GLU 14 Ca 0.09 0.00 -0.20 0.00 -0.02 0.00 0.00 57.16 57.03 2kfx n GLU 14 Cb 0.53 -1.10 -0.12 0.00 -0.02 0.00 0.00 31.44 30.73 2kfx n GLU 14 CO 0.00 0.00 0.00 0.93 1.18 0.00 0.00 177.13 179.24 2kfx h GLU 15 N 0.00 0.04 0.00 3.49 5.08 -2.01 -3.35 114.58 117.83 2kfx h GLU 15 Ca 0.00 -0.07 0.00 0.00 -1.00 0.00 0.00 59.36 58.29 2kfx h GLU 15 Cb 0.00 0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.27 2kfx h GLU 15 CO 0.00 1.03 0.00 0.00 -1.00 0.00 0.00 179.01 179.04 2kfx n GLN 16 N -4.38 0.25 -0.16 2.33 -0.00 -1.09 -3.41 117.38 110.92 2kfx n GLN 16 Ca -0.26 0.22 -0.10 0.00 -0.00 0.00 0.00 57.00 56.86 2kfx n GLN 16 Cb 0.67 -1.80 0.02 0.00 -0.00 0.00 0.00 30.24 29.13 2kfx n GLN 16 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.06 177.93 2kfx h LYS 17 N 0.00 0.99 -0.37 2.61 1.57 -1.70 -2.56 116.57 117.10 2kfx h LYS 17 Ca 0.00 -0.39 0.11 0.00 -1.87 0.00 0.00 60.65 58.50 2kfx h LYS 17 Cb 0.72 -0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.96 2kfx h LYS 17 CO 0.00 1.07 0.31 -0.91 -0.57 0.00 0.00 179.45 179.34 2kfx h ASN 18 N 0.87 0.00 -0.15 0.86 -0.26 -1.69 -0.38 115.58 114.83 2kfx h ASN 18 Ca 0.12 0.00 -0.02 0.00 -0.56 0.00 0.00 56.30 55.84 2kfx h ASN 18 Cb 0.73 0.00 -0.01 0.00 -1.06 0.00 0.00 38.32 37.98 2kfx h ASN 18 CO 0.06 0.00 -0.00 -0.33 -1.06 0.00 0.00 177.43 176.09 2kfx h GLU 19 N 0.00 0.26 0.48 0.81 4.39 -1.63 -2.95 114.58 115.93 2kfx h GLU 19 Ca 0.18 -0.08 -0.02 0.00 0.34 0.00 0.00 59.36 59.77 2kfx h GLU 19 Cb 0.79 -0.02 0.00 0.00 -0.10 0.00 0.00 28.75 29.42 2kfx h GLU 19 CO -0.00 0.50 -0.23 0.74 -1.16 0.00 0.00 179.01 178.85 2kfx h PHE 20 N -0.00 -0.59 -0.22 4.33 0.04 -1.23 -3.02 116.94 116.25 2kfx h PHE 20 Ca 0.04 -0.01 0.06 0.00 2.80 0.00 0.00 57.97 60.86 2kfx h PHE 20 Cb 0.38 0.20 -0.01 0.00 2.20 0.00 0.00 35.95 38.72 2kfx h PHE 20 CO 0.04 -0.34 0.99 0.87 -0.60 0.00 0.00 178.31 179.26 2kfx h LYS 21 N -1.15 0.00 0.22 1.51 1.57 -1.23 2.12 116.57 119.61 2kfx h LYS 21 Ca -0.07 0.00 -0.32 0.00 -1.87 0.00 0.00 60.65 58.40 2kfx h LYS 21 Cb 0.52 0.00 0.04 0.00 0.08 0.00 0.00 32.23 32.86 2kfx h LYS 21 CO 0.11 0.00 -1.38 0.00 -0.57 0.00 0.00 179.45 177.61 2kfx h ALA 22 N 0.24 -0.12 -0.78 3.86 0.00 -1.38 -3.30 119.26 117.76 2kfx h ALA 22 Ca 0.10 -0.83 0.10 0.00 0.00 0.00 0.00 54.91 54.29 2kfx h ALA 22 Cb 2.07 0.16 -0.08 0.00 0.00 0.00 0.00 17.79 19.95 2kfx h ALA 22 CO -0.00 0.67 0.42 0.00 0.00 0.00 0.00 179.25 180.33 2kfx h ALA 23 N 0.18 1.11 -0.51 0.00 0.00 0.35 -2.33 119.26 118.07 2kfx h ALA 23 Ca -0.23 0.05 0.07 0.00 0.00 0.00 0.00 54.91 54.80 2kfx h ALA 23 Cb 2.08 -0.07 -0.10 0.00 0.00 0.00 0.00 17.79 19.70 2kfx h ALA 23 CO 0.26 0.00 -0.48 0.74 0.00 0.00 0.00 179.25 179.77 2kfx h PHE 24 N 0.68 -1.44 -0.58 0.00 -1.00 -1.61 -0.09 116.94 112.91 2kfx h PHE 24 Ca 0.39 0.08 0.11 0.00 2.81 0.00 0.00 57.97 61.37 2kfx h PHE 24 Cb 0.42 0.70 -0.11 0.00 3.61 0.00 0.00 35.95 40.56 2kfx h PHE 24 CO -0.09 -0.45 -0.22 -0.44 -1.61 0.00 0.00 178.31 175.50 2kfx h ASP 25 N -0.29 -0.79 -0.52 2.17 3.32 -1.56 0.41 116.42 119.16 2kfx h ASP 25 Ca 0.14 0.20 0.10 0.00 0.02 0.00 0.00 57.03 57.48 2kfx h ASP 25 Cb 0.57 0.45 -0.08 0.00 0.22 0.00 0.00 39.33 40.49 2kfx h ASP 25 CO -0.65 -0.25 0.02 0.40 -1.72 0.00 0.00 179.24 177.05 2kfx h ILE 26 N -0.08 0.61 0.04 0.35 1.08 -0.97 0.54 117.51 119.08 2kfx h ILE 26 Ca 0.27 -0.05 -0.00 0.00 -0.39 0.00 0.00 64.86 64.69 2kfx h ILE 26 Cb 0.49 0.46 0.00 0.00 -3.07 0.00 0.00 36.82 34.70 2kfx h ILE 26 CO -0.64 0.03 -0.02 -0.26 -0.69 0.00 0.00 178.15 176.57 2kfx h PHE 27 N 0.14 -0.05 -1.03 1.37 0.04 0.23 -3.33 116.94 114.31 2kfx h PHE 27 Ca 0.27 -0.00 -0.74 0.00 2.80 0.00 0.00 57.97 60.30 2kfx h PHE 27 Cb 0.40 0.02 -0.11 0.00 2.20 0.00 0.00 35.95 38.46 2kfx h PHE 27 CO -0.31 -0.03 2.50 1.33 -0.60 0.00 0.00 178.31 181.20 2kfx n VAL 28 N -2.21 4.75 0.78 -0.55 0.24 0.12 -4.73 118.33 116.74 2kfx n VAL 28 Ca -0.01 -4.08 -0.02 0.00 -2.04 0.00 0.00 64.34 58.19 2kfx n VAL 28 Cb 0.02 -2.26 0.02 0.00 -1.47 0.00 0.00 33.84 30.15 2kfx n VAL 28 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 2kfx n LEU 29 N 2.86 3.21 0.00 1.34 -0.00 0.17 -3.81 117.00 120.77 2kfx n LEU 29 Ca 0.56 -1.62 0.00 0.00 -0.00 0.00 0.00 56.01 54.95 2kfx n LEU 29 Cb 0.29 -0.53 0.00 0.00 -0.00 0.00 0.00 43.42 43.18 2kfx n LEU 29 CO 0.76 0.53 0.00 0.61 -0.00 0.00 0.00 177.39 179.29 2kfx n GLY 30 N 0.31 0.00 3.96 1.47 0.00 -1.26 -5.08 105.19 104.58 2kfx n GLY 30 Ca 0.06 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.80 2kfx n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2kfx s ALA 31 N 0.00 2.82 0.00 4.61 0.00 -1.25 -5.07 121.76 122.88 2kfx s ALA 31 Ca 0.00 -1.40 0.00 0.00 0.00 0.00 0.00 51.96 50.56 2kfx s ALA 31 Cb 0.00 -2.47 0.00 0.00 0.00 0.00 0.00 23.12 20.65 2kfx s ALA 31 CO 0.00 -2.04 0.02 0.39 0.00 0.00 0.00 175.76 174.13 2kfx n GLU 32 N -3.39 0.00 -0.00 0.00 1.02 -1.26 -4.82 120.64 112.19 2kfx n GLU 32 Ca 0.15 0.08 -0.00 0.00 -0.02 0.00 0.00 57.16 57.37 2kfx n GLU 32 Cb 0.60 -0.60 -0.00 0.00 -0.02 0.00 0.00 31.44 31.42 2kfx n GLU 32 CO 0.00 0.00 0.00 0.38 1.18 0.00 0.00 177.13 178.69 2kfx h ASP 33 N 0.00 0.00 0.00 1.62 2.03 -2.01 -3.49 116.42 114.58 2kfx h ASP 33 Ca 0.00 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.30 2kfx h ASP 33 Cb 0.00 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.50 2kfx h ASP 33 CO 0.00 0.01 0.00 0.61 -1.03 0.00 0.00 179.24 178.83 2kfx n GLY 34 N 1.99 0.00 3.92 7.15 0.00 -1.26 -5.17 105.19 111.82 2kfx n GLY 34 Ca -0.00 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.75 2kfx n GLY 34 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2kfx s SER 35 N 0.00 5.45 0.15 1.61 1.04 -1.26 -4.87 113.70 115.82 2kfx s SER 35 Ca 0.00 0.70 0.05 0.00 0.48 0.00 0.00 55.95 57.17 2kfx s SER 35 Cb 0.00 -1.62 -0.04 0.00 0.10 0.00 0.00 66.02 64.46 2kfx s SER 35 CO 0.00 -1.17 -0.10 -0.63 0.98 0.00 0.00 173.24 172.32 2kfx s ILE 36 N -3.06 1.18 0.36 -1.02 1.01 -1.26 -4.72 121.20 113.69 2kfx s ILE 36 Ca 0.55 -2.07 -0.17 0.00 0.00 0.00 0.00 60.65 58.97 2kfx s ILE 36 Cb -0.11 -1.86 0.04 0.00 0.01 0.00 0.00 42.46 40.55 2kfx s ILE 36 CO 0.45 -0.73 0.76 -0.55 0.00 0.00 0.00 174.94 174.87 2kfx s SER 37 N -3.17 -0.03 0.00 3.58 0.15 -1.26 -3.97 113.70 108.99 2kfx s SER 37 Ca 0.17 -1.03 0.00 0.00 0.70 0.00 0.00 55.95 55.79 2kfx s SER 37 Cb 0.03 0.82 0.00 0.00 -1.71 0.00 0.00 66.02 65.15 2kfx s SER 37 CO 0.01 -1.60 0.54 0.35 1.20 0.00 0.00 173.24 173.74 2kfx n THR 38 N -0.51 0.17 -0.05 6.45 -2.24 -1.26 -2.15 114.28 114.68 2kfx n THR 38 Ca -0.07 0.04 -0.02 0.00 -2.27 0.00 0.00 64.05 61.74 2kfx n THR 38 Cb 0.60 -1.04 -0.01 0.00 -2.10 0.00 0.00 70.33 67.78 2kfx n THR 38 CO 0.00 0.00 0.00 0.11 -0.57 0.00 0.00 175.07 174.61 2kfx h LYS 39 N 0.00 0.00 -0.08 -0.78 1.57 -1.97 -3.37 116.57 111.95 2kfx h LYS 39 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 2kfx h LYS 39 Cb 0.00 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.31 2kfx h LYS 39 CO 0.00 0.00 0.00 0.39 -0.57 0.00 0.00 179.45 179.27 2kfx n GLU 40 N -4.57 1.26 0.00 3.15 -0.58 -1.04 -4.20 120.64 114.66 2kfx n GLU 40 Ca -0.03 -0.39 0.00 0.00 -0.42 0.00 0.00 57.16 56.32 2kfx n GLU 40 Cb 0.10 -1.24 0.00 0.00 -0.57 0.00 0.00 31.44 29.73 2kfx n GLU 40 CO 0.00 0.00 0.00 -0.11 -0.48 0.00 0.00 177.13 176.54 2kfx n LEU 41 N -0.32 0.43 -0.31 -4.62 -0.00 -0.91 -3.83 117.00 107.44 2kfx n LEU 41 Ca 0.11 0.51 0.15 0.00 -0.00 0.00 0.00 56.01 56.77 2kfx n LEU 41 Cb 0.13 -0.41 0.31 0.00 -0.00 0.00 0.00 43.42 43.45 2kfx n LEU 41 CO 0.08 -0.41 0.92 1.23 -0.00 0.00 0.00 177.39 179.21 2kfx h GLY 42 N 0.00 1.39 -0.63 -3.96 0.00 -1.74 0.35 103.07 98.47 2kfx h GLY 42 Ca 0.00 0.00 0.34 0.00 0.00 0.00 0.00 47.33 47.67 2kfx h GLY 42 CO 0.00 -0.43 0.55 0.50 0.00 0.00 0.00 176.54 177.15 2kfx h LYS 43 N 0.14 0.24 0.00 4.80 1.57 -1.74 0.56 116.57 122.14 2kfx h LYS 43 Ca 0.58 -0.01 -0.00 0.00 -1.87 0.00 0.00 60.65 59.35 2kfx h LYS 43 Cb 1.22 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 33.47 2kfx h LYS 43 CO -0.72 0.16 -0.00 0.28 -0.57 0.00 0.00 179.45 178.59 2kfx h VAL 44 N 0.25 0.09 0.00 0.50 2.07 -0.42 -3.26 116.25 115.47 2kfx h VAL 44 Ca 0.75 -1.06 0.00 0.00 0.82 0.00 0.00 66.70 67.21 2kfx h VAL 44 Cb 1.78 0.16 0.00 0.00 -1.52 0.00 0.00 31.29 31.71 2kfx h VAL 44 CO -0.65 0.03 0.06 0.23 0.02 0.00 0.00 177.57 177.26 2kfx n MET 45 N -4.77 0.00 -0.07 1.57 2.81 -0.78 -1.41 117.12 114.48 2kfx n MET 45 Ca -0.01 0.23 -0.11 0.00 -1.81 0.00 0.00 57.70 56.00 2kfx n MET 45 Cb 0.02 -1.56 -0.10 0.00 -0.71 0.00 0.00 33.22 30.87 2kfx n MET 45 CO 0.00 0.00 0.00 -0.09 1.51 0.00 0.00 175.97 177.39 2kfx h ARG 46 N 0.00 0.00 -1.29 0.03 2.43 0.05 -2.97 114.38 112.63 2kfx h ARG 46 Ca 0.00 0.00 0.37 0.00 -0.81 0.00 0.00 59.98 59.54 2kfx h ARG 46 Cb 0.13 0.00 -0.05 0.00 -0.42 0.00 0.00 29.97 29.63 2kfx h ARG 46 CO 0.00 0.77 1.03 0.52 -1.51 0.00 0.00 179.97 180.78 2kfx h MET 47 N -1.00 0.00 0.47 0.20 2.86 -1.32 0.36 114.93 116.50 2kfx h MET 47 Ca -0.00 0.00 -0.02 0.00 -2.06 0.00 0.00 59.70 57.62 2kfx h MET 47 Cb 0.77 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.44 2kfx h MET 47 CO -0.00 0.00 -0.22 -0.07 1.06 0.00 0.00 176.91 177.67 2kfx h LEU 48 N 0.00 -0.53 0.00 1.22 4.07 -1.66 -3.48 115.31 114.93 2kfx h LEU 48 Ca 0.61 0.02 0.00 0.00 0.08 0.00 0.00 57.88 58.59 2kfx h LEU 48 Cb 2.67 0.14 0.00 0.00 1.08 0.00 0.00 40.66 44.55 2kfx h LEU 48 CO -0.01 -0.12 0.00 0.61 -1.08 0.00 0.00 178.44 177.85 2kfx n GLY 49 N 0.18 0.05 3.91 0.83 0.00 0.12 -5.16 105.19 105.12 2kfx n GLY 49 Ca -0.08 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.66 2kfx n GLY 49 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2kfx s GLN 50 N 0.00 2.72 -0.39 1.61 -1.52 -1.12 -5.01 119.66 115.94 2kfx s GLN 50 Ca 0.00 0.11 0.05 0.00 -1.95 0.00 0.00 55.36 53.58 2kfx s GLN 50 Cb 0.00 -2.15 0.31 0.00 -0.22 0.00 0.00 33.01 30.95 2kfx s GLN 50 CO 0.00 -0.96 1.25 -1.71 -0.25 0.00 0.00 175.29 173.62 2kfx n ASN 51 N -2.83 -1.79 -4.58 5.90 5.15 -1.26 -3.97 115.26 111.88 2kfx n ASN 51 Ca 0.06 -2.75 -0.29 0.00 -0.60 0.00 0.00 54.58 51.00 2kfx n ASN 51 Cb 0.58 1.50 0.15 0.00 -0.53 0.00 0.00 39.78 41.49 2kfx n ASN 51 CO 0.00 0.00 0.00 -2.16 1.40 0.00 0.00 177.26 176.50 2kfx s PRO 52 N 0.16 0.80 0.52 1.20 0.04 -1.26 -5.04 135.00 131.42 2kfx s PRO 52 Ca 0.20 0.15 -0.17 0.00 0.04 0.00 0.00 61.00 61.22 2kfx s PRO 52 Cb 0.29 -1.81 -0.07 0.00 0.04 0.00 0.00 34.50 32.94 2kfx s PRO 52 CO -0.11 -2.40 1.01 -0.08 0.04 0.00 0.00 177.00 175.45 2kfx s THR 53 N -3.33 4.21 -1.02 1.26 -1.32 -1.26 -4.92 115.64 109.26 2kfx s THR 53 Ca 0.66 1.14 0.06 0.00 -1.21 0.00 0.00 61.69 62.34 2kfx s THR 53 Cb -0.13 -3.57 0.06 0.00 -1.51 0.00 0.00 72.50 67.35 2kfx s THR 53 CO 0.54 -0.53 1.20 -0.81 -2.21 0.00 0.00 174.62 172.81 2kfx n PRO 54 N -1.50 0.00 0.06 7.08 -0.04 -1.26 -1.77 135.00 137.57 2kfx n PRO 54 Ca 0.08 0.38 -0.13 0.00 -0.04 0.00 0.00 63.50 63.79 2kfx n PRO 54 Cb 0.53 -1.50 -0.14 0.00 -0.04 0.00 0.00 33.50 32.36 2kfx n PRO 54 CO 0.00 0.00 0.00 1.49 -0.04 0.00 0.00 175.50 176.95 2kfx h GLU 55 N 0.00 0.17 0.00 0.54 4.81 -1.97 -3.09 114.58 115.04 2kfx h GLU 55 Ca 0.00 -0.28 -0.22 0.00 -0.13 0.00 0.00 59.36 58.72 2kfx h GLU 55 Cb 0.11 0.11 -0.03 0.00 0.63 0.00 0.00 28.75 29.56 2kfx h GLU 55 CO 0.00 1.04 -1.11 0.93 -0.73 0.00 0.00 179.01 179.13 2kfx h GLU 56 N 0.05 0.00 -0.17 1.92 5.08 -1.73 -3.33 114.58 116.39 2kfx h GLU 56 Ca -0.17 -0.00 -0.05 0.00 -1.00 0.00 0.00 59.36 58.13 2kfx h GLU 56 Cb 1.95 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 31.20 2kfx h GLU 56 CO 0.15 0.92 -0.10 -0.07 -1.00 0.00 0.00 179.01 178.91 2kfx h LEU 57 N 0.00 0.39 -1.06 1.33 3.38 -1.60 -2.75 115.31 115.00 2kfx h LEU 57 Ca -0.05 -0.43 0.03 0.00 0.09 0.00 0.00 57.88 57.51 2kfx h LEU 57 Cb 1.81 -0.11 -0.00 0.00 0.09 0.00 0.00 40.66 42.45 2kfx h LEU 57 CO 0.12 0.73 0.69 -0.61 0.09 0.00 0.00 178.44 179.46 2kfx h GLN 58 N 0.04 0.00 -0.45 1.13 5.75 -1.65 0.95 115.11 120.88 2kfx h GLN 58 Ca 0.04 0.00 -0.09 0.00 -0.15 0.00 0.00 58.65 58.45 2kfx h GLN 58 Cb 0.60 0.00 -0.02 0.00 1.07 0.00 0.00 27.48 29.13 2kfx h GLN 58 CO 0.03 0.00 -0.09 0.93 -2.65 0.00 0.00 178.83 177.05 2kfx h GLU 59 N 0.00 0.80 -0.19 1.69 5.08 -1.65 -0.99 114.58 119.32 2kfx h GLU 59 Ca 0.04 -0.26 -0.15 0.00 -1.00 0.00 0.00 59.36 58.00 2kfx h GLU 59 Cb 1.42 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 30.59 2kfx h GLU 59 CO -0.00 0.86 -0.49 0.52 -1.00 0.00 0.00 179.01 178.90 2kfx h MET 60 N 0.73 0.51 0.00 2.33 2.86 0.78 -2.61 114.93 119.52 2kfx h MET 60 Ca 0.13 -0.29 0.00 0.00 -2.06 0.00 0.00 59.70 57.47 2kfx h MET 60 Cb 0.57 0.02 0.00 0.00 0.06 0.00 0.00 31.60 32.25 2kfx h MET 60 CO 0.03 0.89 0.00 -0.89 1.06 0.00 0.00 176.91 178.00 2kfx n ILE 61 N -3.98 0.54 0.09 -1.22 -0.00 -1.06 -3.40 119.36 110.33 2kfx n ILE 61 Ca -0.02 -0.12 -0.23 0.00 -0.00 0.00 0.00 62.75 62.38 2kfx n ILE 61 Cb 0.56 -0.69 -0.15 0.00 -0.00 0.00 0.00 39.64 39.37 2kfx n ILE 61 CO 0.00 0.00 0.00 -0.78 -0.00 0.00 0.00 176.55 175.77 2kfx h ASP 62 N 0.00 0.64 0.00 4.38 1.82 -0.81 -1.87 116.42 120.58 2kfx h ASP 62 Ca 0.00 -0.93 0.00 0.00 -0.39 0.00 0.00 57.03 55.71 2kfx h ASP 62 Cb 0.61 -0.21 0.00 0.00 0.68 0.00 0.00 39.33 40.41 2kfx h ASP 62 CO 0.00 1.60 0.00 -1.84 -1.61 0.00 0.00 179.24 177.39 2kfx n GLU 63 N -3.87 0.73 0.00 0.28 0.28 -1.09 -3.00 120.64 113.97 2kfx n GLU 63 Ca -0.18 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 56.82 2kfx n GLU 63 Cb 0.98 -1.14 0.00 0.00 1.43 0.00 0.00 31.44 32.71 2kfx n GLU 63 CO 0.00 0.00 0.00 1.33 -0.16 0.00 0.00 177.13 178.30 2kfx n VAL 64 N 0.62 0.00 -0.97 3.84 0.24 -1.24 -4.99 118.33 115.83 2kfx n VAL 64 Ca 0.00 0.00 -0.35 0.00 -2.04 0.00 0.00 64.34 61.95 2kfx n VAL 64 Cb 0.36 0.00 -0.11 0.00 -1.47 0.00 0.00 33.84 32.62 2kfx n VAL 64 CO 0.00 0.00 0.00 0.47 -2.14 0.00 0.00 176.83 175.16 2kfx n ASP 65 N -0.93 1.40 0.14 -1.34 9.92 -0.70 -4.58 116.55 120.46 2kfx n ASP 65 Ca 0.00 -2.53 0.01 0.00 -0.53 0.00 0.00 54.79 51.74 2kfx n ASP 65 Cb 0.00 -0.99 0.33 0.00 -0.64 0.00 0.00 41.12 39.82 2kfx n ASP 65 CO 0.00 0.00 0.00 -0.33 0.13 0.00 0.00 177.20 177.00 2kfx h GLU 66 N 10.19 0.14 -0.05 -1.24 4.39 -1.90 -1.55 114.58 124.55 2kfx h GLU 66 Ca 0.21 -0.05 0.00 0.00 0.34 0.00 0.00 59.36 59.86 2kfx h GLU 66 Cb 0.79 -0.01 0.00 0.00 -0.10 0.00 0.00 28.75 29.43 2kfx h GLU 66 CO 1.70 0.44 0.00 -0.40 -1.16 0.00 0.00 179.01 179.59 2kfx n ASP 67 N -4.14 0.74 -3.23 1.42 5.75 -1.26 -4.97 116.55 110.86 2kfx n ASP 67 Ca -0.01 -1.45 -0.19 0.00 -0.01 0.00 0.00 54.79 53.12 2kfx n ASP 67 Cb 0.38 -0.03 0.02 0.00 -1.03 0.00 0.00 41.12 40.46 2kfx n ASP 67 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 2kfx n GLY 68 N 0.99 -0.61 0.00 6.12 0.00 -0.59 -4.94 105.19 106.17 2kfx n GLY 68 Ca 0.17 0.80 0.00 0.00 0.00 0.00 0.00 46.02 46.99 2kfx n GLY 68 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2kfx n SER 69 N 0.28 0.00 -1.88 1.61 3.41 -1.26 -5.04 113.62 110.73 2kfx n SER 69 Ca -0.02 0.00 -0.09 0.00 -0.26 0.00 0.00 58.87 58.50 2kfx n SER 69 Cb 0.52 0.00 0.04 0.00 -0.26 0.00 0.00 64.21 64.51 2kfx n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2kfx n GLY 70 N 0.00 0.24 0.00 5.00 0.00 -1.26 -5.03 105.19 104.14 2kfx n GLY 70 Ca 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 46.02 45.75 2kfx n GLY 70 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2kfx n THR 71 N -3.01 0.00 -3.08 2.61 -2.24 -1.26 -4.81 114.28 102.49 2kfx n THR 71 Ca -0.05 0.00 -0.18 0.00 -2.27 0.00 0.00 64.05 61.55 2kfx n THR 71 Cb 0.54 0.00 -0.04 0.00 -2.10 0.00 0.00 70.33 68.74 2kfx n THR 71 CO 0.00 0.00 0.00 0.52 -0.57 0.00 0.00 175.07 175.02 2kfx n VAL 72 N 0.00 -0.57 -0.00 2.28 0.31 -1.25 -4.68 118.33 114.41 2kfx n VAL 72 Ca 0.00 -2.85 0.00 0.00 -0.01 0.00 0.00 64.34 61.48 2kfx n VAL 72 Cb 0.00 -0.66 0.00 0.00 -0.91 0.00 0.00 33.84 32.27 2kfx n VAL 72 CO 0.00 0.00 0.00 -0.90 -1.32 0.00 0.00 176.83 174.61 2kfx n ASP 73 N 2.05 -0.49 -0.18 4.52 5.68 -1.26 -4.52 116.55 122.35 2kfx n ASP 73 Ca 0.20 -0.00 0.14 0.00 -0.50 0.00 0.00 54.79 54.63 2kfx n ASP 73 Cb 0.54 0.00 0.54 0.00 -1.14 0.00 0.00 41.12 41.07 2kfx n ASP 73 CO 0.00 0.00 0.00 0.33 -1.33 0.00 0.00 177.20 176.20 2kfx n PHE 74 N -1.48 0.00 0.00 2.11 7.35 -1.26 -3.78 117.46 120.40 2kfx n PHE 74 Ca 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.69 2kfx n PHE 74 Cb 0.00 -0.14 0.00 0.00 0.35 0.00 0.00 39.48 39.69 2kfx n PHE 74 CO 0.00 0.00 0.00 -0.25 -0.76 0.00 0.00 176.76 175.75 2kfx n ASP 75 N -0.77 0.00 0.15 -2.13 9.92 -1.26 -4.11 116.55 118.35 2kfx n ASP 75 Ca 0.14 0.00 0.03 0.00 -0.53 0.00 0.00 54.79 54.44 2kfx n ASP 75 Cb 0.30 0.00 0.18 0.00 -0.64 0.00 0.00 41.12 40.96 2kfx n ASP 75 CO 0.00 0.00 0.00 -1.84 0.13 0.00 0.00 177.20 175.49 2kfx n GLU 76 N -0.10 0.05 -0.18 -1.24 0.28 -1.26 -1.64 120.64 116.56 2kfx n GLU 76 Ca 0.00 0.49 -0.06 0.00 -0.16 0.00 0.00 57.16 57.43 2kfx n GLU 76 Cb 0.00 -2.14 0.00 0.00 1.43 0.00 0.00 31.44 30.73 2kfx n GLU 76 CO 0.00 0.00 0.00 0.35 -0.16 0.00 0.00 177.13 177.32 2kfx h PHE 77 N 0.00 -0.87 -0.04 -1.84 3.04 -1.71 -0.53 116.94 114.99 2kfx h PHE 77 Ca 0.00 0.07 -0.01 0.00 3.98 0.00 0.00 57.97 62.00 2kfx h PHE 77 Cb 0.97 0.46 -0.00 0.00 2.56 0.00 0.00 35.95 39.94 2kfx h PHE 77 CO 0.00 -0.37 -0.03 -0.07 -2.02 0.00 0.00 178.31 175.81 2kfx h LEU 78 N -0.18 0.09 -1.16 0.59 3.38 -1.52 -2.89 115.31 113.62 2kfx h LEU 78 Ca 0.22 -0.48 0.07 0.00 0.09 0.00 0.00 57.88 57.78 2kfx h LEU 78 Cb 0.54 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 41.25 2kfx h LEU 78 CO -0.63 0.55 0.72 0.58 0.09 0.00 0.00 178.44 179.76 2kfx h VAL 79 N -0.37 0.06 0.34 1.22 2.07 -1.48 0.34 116.25 118.42 2kfx h VAL 79 Ca 0.01 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.51 2kfx h VAL 79 Cb 0.53 0.33 0.00 0.00 -1.52 0.00 0.00 31.29 30.63 2kfx h VAL 79 CO 0.01 0.00 -0.16 -0.03 0.02 0.00 0.00 177.57 177.41 2kfx h MET 80 N 0.00 -0.44 -0.08 1.57 1.85 -0.90 -2.90 114.93 114.03 2kfx h MET 80 Ca 0.11 0.03 -0.04 0.00 -0.61 0.00 0.00 59.70 59.19 2kfx h MET 80 Cb 1.55 0.10 -0.00 0.00 0.43 0.00 0.00 31.60 33.68 2kfx h MET 80 CO -0.00 -0.29 -0.12 0.52 -0.40 0.00 0.00 176.91 176.62 2kfx h MET 81 N -0.85 0.22 -0.80 0.39 2.86 -1.21 -2.31 114.93 113.24 2kfx h MET 81 Ca -0.05 -0.13 0.17 0.00 -2.06 0.00 0.00 59.70 57.63 2kfx h MET 81 Cb 0.35 0.01 -0.15 0.00 0.06 0.00 0.00 31.60 31.87 2kfx h MET 81 CO 0.08 0.69 -0.14 0.28 1.06 0.00 0.00 176.91 178.87 2kfx h VAL 82 N -0.22 0.22 0.42 -2.22 2.07 -0.57 0.91 116.25 116.86 2kfx h VAL 82 Ca 0.01 -0.01 -0.02 0.00 0.82 0.00 0.00 66.70 67.50 2kfx h VAL 82 Cb 0.66 0.20 0.00 0.00 -1.52 0.00 0.00 31.29 30.64 2kfx h VAL 82 CO 0.03 0.00 -0.20 0.03 0.02 0.00 0.00 177.57 177.45 2kfx h ARG 83 N 0.02 -0.55 -1.27 1.57 3.08 -1.53 0.79 114.38 116.50 2kfx h ARG 83 Ca 0.40 0.04 0.37 0.00 0.07 0.00 0.00 59.98 60.85 2kfx h ARG 83 Cb 0.65 0.12 -0.07 0.00 0.08 0.00 0.00 29.97 30.76 2kfx h ARG 83 CO -0.79 -0.36 0.89 0.77 -1.07 0.00 0.00 179.97 179.40 2kfx h SER 84 N -0.86 0.10 0.01 7.04 0.02 -0.89 0.67 113.55 119.64 2kfx h SER 84 Ca -0.06 0.03 -0.00 0.00 -0.84 0.00 0.00 61.79 60.92 2kfx h SER 84 Cb 0.43 0.01 0.00 0.00 0.14 0.00 0.00 62.40 62.99 2kfx h SER 84 CO 0.10 -0.00 -0.00 0.24 -1.14 0.00 0.00 176.83 176.02 2kfx h MET 85 N 0.08 -0.01 -0.27 3.45 2.86 0.92 -2.17 114.93 119.78 2kfx h MET 85 Ca 0.63 0.00 0.08 0.00 -2.06 0.00 0.00 59.70 58.35 2kfx h MET 85 Cb 2.34 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 33.99 2kfx h MET 85 CO -0.09 -0.01 0.52 -0.22 1.06 0.00 0.00 176.91 178.17 2kfx h LYS 86 N -0.08 0.00 -1.17 1.72 3.64 -0.36 -3.33 116.57 116.99 2kfx h LYS 86 Ca -0.00 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.36 2kfx h LYS 86 Cb 0.01 0.00 -0.23 0.00 -0.41 0.00 0.00 32.23 31.60 2kfx h LYS 86 CO 0.00 0.00 -0.41 -0.51 -2.27 0.00 0.00 179.45 176.26 2kfx s ASP 87 N -4.56 -1.15 -0.09 4.20 1.01 0.23 -5.07 116.67 111.25 2kfx s ASP 87 Ca -0.03 0.10 -0.30 0.00 0.71 0.00 0.00 52.55 53.03 2kfx s ASP 87 Cb 0.11 1.83 -0.02 0.00 1.01 0.00 0.00 42.92 45.85 2kfx s ASP 87 CO 0.38 -0.31 1.08 1.51 0.21 0.00 0.00 175.17 178.04 2kfx s ASP 88 N 2.76 7.18 0.00 0.27 1.47 -0.82 -3.78 116.67 123.75 2kfx s ASP 88 Ca 0.11 1.63 0.00 0.00 1.18 0.00 0.00 52.55 55.47 2kfx s ASP 88 Cb -0.11 -2.56 0.00 0.00 -0.34 0.00 0.00 42.92 39.91 2kfx s ASP 88 CO -0.27 -0.49 0.00 -1.54 0.68 0.00 0.00 175.17 173.55