#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2dfx s LYS 21 N 0.00 3.33 -0.22 3.23 2.36 0.41 -4.99 119.74 123.85 2dfx s LYS 21 Ca 0.00 -0.68 0.01 0.00 -2.55 0.00 0.00 55.97 52.75 2dfx s LYS 21 Cb 0.00 -2.78 0.05 0.00 -1.05 0.00 0.00 37.83 34.05 2dfx s LYS 21 CO 0.00 -0.01 -0.09 0.42 1.55 0.00 0.00 175.35 177.22 2dfx s ILE 22 N 0.95 1.72 0.96 5.43 1.01 -1.26 -1.28 121.20 128.73 2dfx s ILE 22 Ca -0.02 -1.20 -0.16 0.00 0.00 0.00 0.00 60.65 59.27 2dfx s ILE 22 Cb -0.15 -1.86 0.20 0.00 0.01 0.00 0.00 42.46 40.66 2dfx s ILE 22 CO -0.01 0.05 1.31 1.51 0.00 0.00 0.00 174.94 177.80 2dfx s ASP 23 N 1.33 3.10 0.32 3.58 1.47 -1.26 -4.81 116.67 120.40 2dfx s ASP 23 Ca -0.04 0.29 0.00 0.00 1.18 0.00 0.00 52.55 53.98 2dfx s ASP 23 Cb -0.18 -0.35 0.53 0.00 -0.34 0.00 0.00 42.92 42.59 2dfx s ASP 23 CO -0.07 -2.75 1.98 1.56 0.68 0.00 0.00 175.17 176.57 2dfx h GLN 24 N -1.65 0.97 0.44 2.11 4.20 -2.00 -1.37 115.11 117.82 2dfx h GLN 24 Ca -0.44 -0.06 -0.02 0.00 0.06 0.00 0.00 58.65 58.19 2dfx h GLN 24 Cb 1.24 -0.22 0.00 0.00 0.30 0.00 0.00 27.48 28.80 2dfx h GLN 24 CO 0.39 0.64 -0.21 -0.22 -0.67 0.00 0.00 178.83 178.76 2dfx h LYS 25 N 1.00 -0.57 -0.74 1.46 3.64 -1.99 -0.41 116.57 118.96 2dfx h LYS 25 Ca 0.29 0.04 -0.02 0.00 -1.27 0.00 0.00 60.65 59.68 2dfx h LYS 25 Cb -0.07 0.13 -0.03 0.00 -0.41 0.00 0.00 32.23 31.84 2dfx h LYS 25 CO -0.07 -0.37 0.37 0.82 -2.27 0.00 0.00 179.45 177.93 2dfx h ILE 26 N -0.62 1.24 -0.89 2.00 1.08 -1.89 -1.46 117.51 116.97 2dfx h ILE 26 Ca -0.06 -0.65 0.03 0.00 -0.39 0.00 0.00 64.86 63.79 2dfx h ILE 26 Cb 0.47 0.29 -0.05 0.00 -3.07 0.00 0.00 36.82 34.46 2dfx h ILE 26 CO 0.10 0.28 0.59 -0.09 -0.69 0.00 0.00 178.15 178.33 2dfx h ARG 27 N 1.04 1.11 0.00 2.37 9.65 -1.11 -0.83 114.38 126.61 2dfx h ARG 27 Ca 0.26 -0.07 -0.11 0.00 -1.10 0.00 0.00 59.98 58.96 2dfx h ARG 27 Cb 0.10 -0.25 -0.02 0.00 -1.39 0.00 0.00 29.97 28.41 2dfx h ARG 27 CO -0.03 0.74 -0.54 0.78 2.80 0.00 0.00 179.97 183.71 2dfx h GLY 28 N 1.15 0.00 1.73 2.80 0.00 -0.46 -3.20 103.07 105.09 2dfx h GLY 28 Ca 0.34 0.00 -0.23 0.00 0.00 0.00 0.00 47.33 47.45 2dfx h GLY 28 CO -0.09 0.00 -1.03 1.46 0.00 0.00 0.00 176.54 176.88 2dfx h GLN 29 N 0.00 0.22 -0.63 4.80 4.20 -0.28 -3.39 115.11 120.02 2dfx h GLN 29 Ca -0.01 -0.30 0.06 0.00 0.06 0.00 0.00 58.65 58.47 2dfx h GLN 29 Cb 1.02 0.10 -0.09 0.00 0.30 0.00 0.00 27.48 28.82 2dfx h GLN 29 CO 0.07 1.07 -0.48 0.52 -0.67 0.00 0.00 178.83 179.34 2dfx h MET 30 N 0.09 -0.13 0.00 1.46 2.86 -1.18 -0.11 114.93 117.93 2dfx h MET 30 Ca -0.07 0.01 -0.03 0.00 -2.06 0.00 0.00 59.70 57.55 2dfx h MET 30 Cb 1.71 0.03 -0.00 0.00 0.06 0.00 0.00 31.60 33.40 2dfx h MET 30 CO 0.16 -0.08 -0.14 -1.00 1.06 0.00 0.00 176.91 176.91 2dfx h PRO 31 N -0.13 0.00 0.00 -0.22 0.13 -1.76 0.91 132.00 130.93 2dfx h PRO 31 Ca 0.10 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.23 2dfx h PRO 31 Cb 0.40 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.53 2dfx h PRO 31 CO -0.66 0.14 -0.07 0.93 -0.23 0.00 0.00 178.00 178.10 2dfx h GLU 32 N 0.00 0.00 -0.32 0.86 4.39 -1.38 -3.24 114.58 114.90 2dfx h GLU 32 Ca -0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 2dfx h GLU 32 Cb 0.30 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.95 2dfx h GLU 32 CO 0.02 0.00 0.00 0.54 -1.16 0.00 0.00 179.01 178.41 2dfx n ARG 33 N -2.68 2.92 -1.14 2.33 1.74 -0.19 -4.86 116.66 114.78 2dfx n ARG 33 Ca 0.04 -2.37 -0.04 0.00 -0.77 0.00 0.00 57.85 54.72 2dfx n ARG 33 Cb 0.48 -1.50 -0.02 0.00 -1.02 0.00 0.00 32.46 30.41 2dfx n ARG 33 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2dfx n GLY 34 N 0.13 0.65 3.78 -0.13 0.00 -0.95 -1.37 105.19 107.29 2dfx n GLY 34 Ca 0.16 -0.90 -0.33 0.00 0.00 0.00 0.00 46.02 44.94 2dfx n GLY 34 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 2dfx s TRP 35 N -2.14 3.29 0.28 1.61 0.52 0.26 -4.93 118.94 117.83 2dfx s TRP 35 Ca 0.00 0.22 0.10 0.00 0.02 0.00 0.00 56.10 56.44 2dfx s TRP 35 Cb 0.00 -1.75 -0.05 0.00 -1.15 0.00 0.00 33.47 30.52 2dfx s TRP 35 CO 0.00 0.55 -0.04 0.99 0.02 0.00 0.00 176.95 178.47 2dfx s THR 36 N -1.16 3.15 0.20 2.01 2.01 -1.26 -3.83 115.64 116.76 2dfx s THR 36 Ca 0.21 -2.02 -0.11 0.00 0.31 0.00 0.00 61.69 60.08 2dfx s THR 36 Cb -0.12 -2.73 0.12 0.00 0.01 0.00 0.00 72.50 69.78 2dfx s THR 36 CO 0.12 -0.36 1.83 -0.33 -0.69 0.00 0.00 174.62 175.20 2dfx h GLU 37 N 1.95 0.73 -0.37 4.92 4.39 -1.99 -1.88 114.58 122.33 2dfx h GLU 37 Ca -0.43 -0.04 -0.10 0.00 0.34 0.00 0.00 59.36 59.13 2dfx h GLU 37 Cb 1.25 -0.16 -0.02 0.00 -0.10 0.00 0.00 28.75 29.72 2dfx h GLU 37 CO 0.61 0.48 -0.18 -0.44 -1.16 0.00 0.00 179.01 178.33 2dfx h ASP 38 N 0.75 0.69 -0.35 1.42 3.45 -1.99 -2.37 116.42 118.03 2dfx h ASP 38 Ca 0.26 -0.22 0.05 0.00 0.43 0.00 0.00 57.03 57.55 2dfx h ASP 38 Cb 0.04 -0.19 -0.05 0.00 -0.56 0.00 0.00 39.33 38.57 2dfx h ASP 38 CO -0.11 0.87 0.05 0.44 -1.57 0.00 0.00 179.24 178.92 2dfx h ASP 39 N 0.61 -0.02 -0.15 6.45 3.45 -1.75 0.16 116.42 125.17 2dfx h ASP 39 Ca 0.10 0.06 -0.02 0.00 0.43 0.00 0.00 57.03 57.60 2dfx h ASP 39 Cb 0.64 0.09 -0.01 0.00 -0.56 0.00 0.00 39.33 39.50 2dfx h ASP 39 CO 0.05 0.02 0.03 0.40 -1.57 0.00 0.00 179.24 178.17 2dfx h ILE 40 N 0.17 1.21 -0.53 0.35 2.04 -1.26 -1.04 117.51 118.45 2dfx h ILE 40 Ca 0.17 -0.67 0.02 0.00 1.00 0.00 0.00 64.86 65.38 2dfx h ILE 40 Cb 0.20 1.37 -0.03 0.00 -0.74 0.00 0.00 36.82 37.61 2dfx h ILE 40 CO -0.23 0.20 0.33 0.11 0.00 0.00 0.00 178.15 178.55 2dfx h LYS 41 N 0.04 0.63 -0.55 2.37 1.57 -1.09 -1.54 116.57 118.00 2dfx h LYS 41 Ca 0.05 -0.04 -0.06 0.00 -1.87 0.00 0.00 60.65 58.73 2dfx h LYS 41 Cb 0.28 -0.14 -0.02 0.00 0.08 0.00 0.00 32.23 32.43 2dfx h LYS 41 CO 0.00 0.42 0.11 -0.91 -0.57 0.00 0.00 179.45 178.50 2dfx h ASN 42 N 0.65 0.85 -0.40 0.86 -0.26 -0.64 -1.07 115.58 115.57 2dfx h ASN 42 Ca 0.21 -0.25 -0.01 0.00 -0.56 0.00 0.00 56.30 55.69 2dfx h ASN 42 Cb 0.00 -0.22 -0.02 0.00 -1.06 0.00 0.00 38.32 37.02 2dfx h ASN 42 CO -0.08 0.88 0.20 0.74 -1.06 0.00 0.00 177.43 178.11 2dfx h THR 43 N 0.79 1.17 -0.30 2.81 2.02 -0.88 -1.98 112.91 116.52 2dfx h THR 43 Ca 0.17 -0.46 -0.12 0.00 0.77 0.00 0.00 66.41 66.77 2dfx h THR 43 Cb 0.37 0.73 -0.01 0.00 -1.74 0.00 0.00 68.15 67.50 2dfx h THR 43 CO 0.01 0.18 -0.31 0.58 0.37 0.00 0.00 175.52 176.34 2dfx h VAL 44 N 0.51 1.28 0.00 3.16 2.07 -1.20 -2.94 116.25 119.13 2dfx h VAL 44 Ca 0.14 -1.43 -0.05 0.00 0.82 0.00 0.00 66.70 66.18 2dfx h VAL 44 Cb 0.10 1.38 -0.01 0.00 -1.52 0.00 0.00 31.29 31.24 2dfx h VAL 44 CO -0.02 0.46 -0.25 0.28 0.02 0.00 0.00 177.57 178.07 2dfx h SER 45 N 0.55 0.00 0.36 0.57 0.02 -0.96 -2.45 113.55 111.64 2dfx h SER 45 Ca 0.06 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.01 2dfx h SER 45 Cb 0.80 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.34 2dfx h SER 45 CO 0.07 0.25 0.00 0.59 -1.14 0.00 0.00 176.83 176.59 2dfx n ASN 46 N -4.18 0.49 0.00 3.07 5.03 -0.76 -4.96 115.26 113.94 2dfx n ASN 46 Ca -0.02 0.67 0.00 0.00 0.87 0.00 0.00 54.58 56.09 2dfx n ASN 46 Cb 0.30 -0.75 0.00 0.00 -1.02 0.00 0.00 39.78 38.31 2dfx n ASN 46 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 2dfx n GLY 47 N -0.63 2.48 3.76 7.41 0.00 -0.92 -5.02 105.19 112.27 2dfx n GLY 47 Ca 0.01 -1.84 -0.41 0.00 0.00 0.00 0.00 46.02 43.78 2dfx n GLY 47 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2dfx s ALA 48 N -2.55 3.56 0.00 4.61 0.00 -1.26 -4.53 121.76 121.59 2dfx s ALA 48 Ca 0.00 1.37 0.00 0.00 0.00 0.00 0.00 51.96 53.33 2dfx s ALA 48 Cb 0.00 -3.54 0.00 0.00 0.00 0.00 0.00 23.12 19.58 2dfx s ALA 48 CO 0.00 -0.78 0.37 0.25 0.00 0.00 0.00 175.76 175.60 2dfx n THR 49 N 1.18 0.00 -3.98 0.00 -2.24 -0.19 -5.01 114.28 104.05 2dfx n THR 49 Ca 0.02 -0.43 0.02 0.00 -2.27 0.00 0.00 64.05 61.39 2dfx n THR 49 Cb 0.41 1.13 0.01 0.00 -2.10 0.00 0.00 70.33 69.78 2dfx n THR 49 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2dfx n GLY 50 N 0.11 0.31 3.18 3.38 0.00 -1.10 -1.33 105.19 109.74 2dfx n GLY 50 Ca 0.00 -1.04 -0.11 0.00 0.00 0.00 0.00 46.02 44.87 2dfx n GLY 50 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 2dfx s THR 51 N -2.04 0.72 0.00 2.61 -4.23 -0.26 -1.11 115.64 111.33 2dfx s THR 51 Ca 0.26 -1.95 0.00 0.00 -1.18 0.00 0.00 61.69 58.82 2dfx s THR 51 Cb -0.01 -1.76 0.00 0.00 1.34 0.00 0.00 72.50 72.08 2dfx s THR 51 CO 0.00 -0.81 0.00 -0.24 -0.54 0.00 0.00 174.62 173.03 2dfx n SER 52 N -0.08 0.00 -3.75 3.99 2.88 -0.51 -0.94 113.62 115.21 2dfx n SER 52 Ca -0.11 0.00 -0.13 0.00 -1.33 0.00 0.00 58.87 57.29 2dfx n SER 52 Cb 0.61 0.00 -0.09 0.00 -0.75 0.00 0.00 64.21 63.98 2dfx n SER 52 CO 0.00 0.00 0.00 0.12 -1.23 0.00 0.00 175.04 173.93 2dfx s PHE 53 N -1.93 -0.25 -0.56 0.66 5.36 -1.26 -1.93 117.98 118.07 2dfx s PHE 53 Ca 0.00 0.48 -0.02 0.00 -0.96 0.00 0.00 56.93 56.42 2dfx s PHE 53 Cb 0.00 0.12 0.15 0.00 -0.34 0.00 0.00 43.02 42.94 2dfx s PHE 53 CO 0.00 -0.34 0.37 0.34 -1.46 0.00 0.00 175.22 174.13 2dfx s ASP 54 N -0.92 5.18 -0.24 6.13 3.68 0.15 -4.82 116.67 125.85 2dfx s ASP 54 Ca -0.10 -2.66 -0.03 0.00 2.13 0.00 0.00 52.55 51.89 2dfx s ASP 54 Cb -0.04 -1.83 0.01 0.00 -1.45 0.00 0.00 42.92 39.60 2dfx s ASP 54 CO 0.03 -0.40 -0.05 -0.75 0.13 0.00 0.00 175.17 174.14 2dfx s LYS 55 N 0.22 3.13 -0.03 4.34 2.36 -1.26 -1.50 119.74 127.00 2dfx s LYS 55 Ca 0.15 -0.79 -0.01 0.00 -2.55 0.00 0.00 55.97 52.77 2dfx s LYS 55 Cb -0.21 -3.01 0.03 0.00 -1.05 0.00 0.00 37.83 33.59 2dfx s LYS 55 CO -0.03 -0.30 0.04 1.03 1.55 0.00 0.00 175.35 177.64 2dfx s ARG 56 N 1.42 -0.02 0.81 4.03 0.52 -0.13 -4.94 118.95 120.63 2dfx s ARG 56 Ca 0.03 0.27 -0.12 0.00 -0.52 0.00 0.00 55.73 55.39 2dfx s ARG 56 Cb -0.15 -0.41 0.08 0.00 0.52 0.00 0.00 34.95 34.99 2dfx s ARG 56 CO -0.04 -0.25 1.15 -1.12 0.02 0.00 0.00 175.30 175.07 2dfx s SER 57 N 1.61 3.82 0.29 0.23 0.01 -1.26 -0.95 113.70 117.44 2dfx s SER 57 Ca -0.02 2.16 0.02 0.00 1.31 0.00 0.00 55.95 59.42 2dfx s SER 57 Cb -0.13 -2.56 0.61 0.00 0.21 0.00 0.00 66.02 64.15 2dfx s SER 57 CO -0.03 -2.51 1.80 -0.65 0.41 0.00 0.00 173.24 172.26 2dfx h PRO 58 N -1.07 0.81 0.00 12.44 0.11 -1.83 -0.82 132.00 141.65 2dfx h PRO 58 Ca -0.45 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 65.61 2dfx h PRO 58 Cb 1.27 -0.18 0.00 0.00 0.11 0.00 0.00 31.00 32.19 2dfx h PRO 58 CO 0.47 0.54 0.00 1.57 -0.21 0.00 0.00 178.00 180.37 2dfx h LYS 59 N 0.84 0.00 0.00 1.05 5.09 -1.90 -1.68 116.57 119.96 2dfx h LYS 59 Ca 0.52 0.00 0.00 0.00 0.09 0.00 0.00 60.65 61.26 2dfx h LYS 59 Cb 0.67 0.00 0.00 0.00 0.10 0.00 0.00 32.23 33.00 2dfx h LYS 59 CO -0.33 0.00 -0.24 1.63 -2.09 0.00 0.00 179.45 178.42 2dfx n LYS 60 N -2.30 0.01 -3.12 0.07 4.76 -0.31 -4.40 118.16 112.87 2dfx n LYS 60 Ca -0.00 0.01 -0.25 0.00 -2.87 0.00 0.00 58.31 55.19 2dfx n LYS 60 Cb 0.10 -1.51 -0.05 0.00 -1.84 0.00 0.00 35.03 31.73 2dfx n LYS 60 CO 0.00 0.00 0.00 0.25 -1.37 0.00 0.00 177.40 176.28 2dfx n THR 61 N -1.53 2.15 -1.43 -0.18 -2.24 -0.63 -5.03 114.28 105.38 2dfx n THR 61 Ca 0.06 -5.24 -0.31 0.00 -2.27 0.00 0.00 64.05 56.30 2dfx n THR 61 Cb 0.34 -1.44 0.07 0.00 -2.10 0.00 0.00 70.33 67.20 2dfx n THR 61 CO 0.00 0.00 0.00 -2.16 -0.57 0.00 0.00 175.07 172.34 2dfx s PRO 62 N -2.91 2.59 0.00 -0.78 0.04 -1.26 -0.70 135.00 131.98 2dfx s PRO 62 Ca 0.44 1.04 0.25 0.00 0.04 0.00 0.00 61.00 62.77 2dfx s PRO 62 Cb 0.25 -1.94 0.46 0.00 0.04 0.00 0.00 34.50 33.30 2dfx s PRO 62 CO -0.10 -1.37 1.38 -0.35 0.04 0.00 0.00 177.00 176.60 2dfx n PRO 63 N -3.32 0.25 0.03 0.56 -0.04 -1.26 -4.75 135.00 126.47 2dfx n PRO 63 Ca 0.08 -0.16 -0.09 0.00 -0.04 0.00 0.00 63.50 63.29 2dfx n PRO 63 Cb 0.53 -1.50 0.05 0.00 -0.04 0.00 0.00 33.50 32.54 2dfx n PRO 63 CO 0.00 0.00 0.00 0.38 -0.04 0.00 0.00 175.50 175.84 2dfx h ASP 64 N 0.39 0.53 -5.79 3.54 2.03 -1.95 -3.48 116.42 111.69 2dfx h ASP 64 Ca 0.00 -0.32 -0.38 0.00 -0.73 0.00 0.00 57.03 55.61 2dfx h ASP 64 Cb 0.51 -0.15 0.15 0.00 -0.83 0.00 0.00 39.33 39.00 2dfx h ASP 64 CO 0.00 1.04 -0.72 -1.22 -1.03 0.00 0.00 179.24 177.31 2dfx n TYR 65 N -3.89 -2.59 0.03 4.15 4.01 0.12 -4.94 117.16 114.05 2dfx n TYR 65 Ca -0.04 0.98 -0.16 0.00 -0.16 0.00 0.00 57.90 58.53 2dfx n TYR 65 Cb 0.66 -5.03 -0.14 0.00 -0.31 0.00 0.00 39.34 34.52 2dfx n TYR 65 CO 0.00 0.00 0.00 -0.07 -0.46 0.00 0.00 176.86 176.33 2dfx h LEU 66 N -2.37 0.30 -0.09 7.72 3.38 -1.76 -3.43 115.31 119.06 2dfx h LEU 66 Ca -0.58 -0.51 0.11 0.00 0.09 0.00 0.00 57.88 56.99 2dfx h LEU 66 Cb 1.36 -0.10 -0.03 0.00 0.09 0.00 0.00 40.66 41.98 2dfx h LEU 66 CO 0.54 1.44 -0.19 0.61 0.09 0.00 0.00 178.44 180.94 2dfx n GLY 67 N 1.72 -1.70 3.07 0.83 0.00 -1.26 -4.65 105.19 103.19 2dfx n GLY 67 Ca -0.20 -1.41 -0.11 0.00 0.00 0.00 0.00 46.02 44.30 2dfx n GLY 67 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2dfx s ARG 68 N -1.71 0.39 -0.43 1.61 1.81 -0.12 -4.94 118.95 115.56 2dfx s ARG 68 Ca 0.00 -0.34 0.08 0.00 -1.72 0.00 0.00 55.73 53.75 2dfx s ARG 68 Cb 0.00 0.16 0.31 0.00 -0.45 0.00 0.00 34.95 34.97 2dfx s ARG 68 CO 0.00 -0.09 0.89 0.09 -0.68 0.00 0.00 175.30 175.51 2dfx n ASN 69 N 1.75 -1.19 -4.27 0.23 3.02 -1.08 -0.95 115.26 112.76 2dfx n ASN 69 Ca -0.21 -3.30 -0.20 0.00 -0.03 0.00 0.00 54.58 50.83 2dfx n ASN 69 Cb 0.56 0.84 -0.11 0.00 -0.61 0.00 0.00 39.78 40.46 2dfx n ASN 69 CO 0.00 0.00 0.00 -1.81 -2.62 0.00 0.00 177.26 172.83 2dfx s ASP 70 N -1.67 2.27 0.68 6.41 1.01 -0.56 -4.98 116.67 119.82 2dfx s ASP 70 Ca 0.31 -0.79 -0.15 0.00 0.71 0.00 0.00 52.55 52.63 2dfx s ASP 70 Cb 0.28 -0.11 0.01 0.00 1.01 0.00 0.00 42.92 44.12 2dfx s ASP 70 CO -0.10 -0.07 1.12 -2.84 0.21 0.00 0.00 175.17 173.48 2dfx s PRO 71 N -2.52 2.66 0.07 8.23 0.02 -1.26 0.33 135.00 142.54 2dfx s PRO 71 Ca 0.10 1.42 0.01 0.00 0.02 0.00 0.00 61.00 62.55 2dfx s PRO 71 Cb -0.06 -1.93 -0.04 0.00 0.02 0.00 0.00 34.50 32.49 2dfx s PRO 71 CO 0.04 -1.36 -0.05 0.00 -0.33 0.00 0.00 177.00 175.30 2dfx s ALA 72 N -2.34 0.75 0.05 -1.55 0.00 -0.81 -1.28 121.76 116.59 2dfx s ALA 72 Ca 0.67 -1.22 0.09 0.00 0.00 0.00 0.00 51.96 51.51 2dfx s ALA 72 Cb -0.21 0.19 -0.03 0.00 0.00 0.00 0.00 23.12 23.06 2dfx s ALA 72 CO 0.43 -0.26 -0.26 0.99 0.00 0.00 0.00 175.76 176.66 2dfx s THR 73 N -3.44 2.13 -0.06 0.00 2.01 -0.22 -1.42 115.64 114.65 2dfx s THR 73 Ca 0.07 -1.39 0.01 0.00 0.31 0.00 0.00 61.69 60.69 2dfx s THR 73 Cb 0.04 -1.82 -0.03 0.00 0.01 0.00 0.00 72.50 70.70 2dfx s THR 73 CO -0.06 0.36 -0.05 -0.69 -0.69 0.00 0.00 174.62 173.49 2dfx s VAL 74 N -0.81 3.84 0.02 3.82 1.01 -0.27 -1.10 120.40 126.92 2dfx s VAL 74 Ca 0.12 -0.49 0.05 0.00 0.00 0.00 0.00 61.98 61.66 2dfx s VAL 74 Cb -0.10 -2.61 -0.02 0.00 0.00 0.00 0.00 36.38 33.66 2dfx s VAL 74 CO 0.02 0.55 -0.16 -0.31 0.00 0.00 0.00 175.10 175.21 2dfx s TYR 75 N -0.87 1.38 0.00 5.22 1.51 -0.38 -1.02 117.35 123.19 2dfx s TYR 75 Ca 0.14 -0.31 0.00 0.00 -1.01 0.00 0.00 57.07 55.89 2dfx s TYR 75 Cb -0.11 -0.85 0.00 0.00 -0.11 0.00 0.00 41.96 40.89 2dfx s TYR 75 CO 0.03 0.02 0.00 0.41 -1.11 0.00 0.00 175.55 174.90 2dfx n GLY 76 N 2.26 -0.09 3.28 0.71 0.00 -1.26 -1.23 105.19 108.86 2dfx n GLY 76 Ca -0.16 -1.91 -0.13 0.00 0.00 0.00 0.00 46.02 43.81 2dfx n GLY 76 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2dfx s SER 77 N -4.00 0.45 0.09 1.61 1.04 -0.83 -4.76 113.70 107.29 2dfx s SER 77 Ca 0.00 -1.41 -0.36 0.00 0.48 0.00 0.00 55.95 54.66 2dfx s SER 77 Cb 0.00 0.45 -0.17 0.00 0.10 0.00 0.00 66.02 66.41 2dfx s SER 77 CO 0.00 -0.94 1.31 -2.65 0.98 0.00 0.00 173.24 171.93 2dfx n PRO 78 N -0.37 1.09 0.00 4.02 -0.02 -1.26 -0.40 135.00 138.06 2dfx n PRO 78 Ca 0.03 0.39 0.00 0.00 -2.02 0.00 0.00 63.50 61.90 2dfx n PRO 78 Cb 0.65 -2.01 0.00 0.00 -0.02 0.00 0.00 33.50 32.11 2dfx n PRO 78 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2dfx n GLY 79 N 2.42 2.66 2.19 -1.23 0.00 -1.26 -4.82 105.19 105.15 2dfx n GLY 79 Ca 0.18 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.99 2dfx n GLY 79 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2dfx n LYS 80 N -1.97 0.83 -4.31 1.61 5.02 0.46 -4.23 118.16 115.57 2dfx n LYS 80 Ca 0.00 -3.29 -0.16 0.00 -2.02 0.00 0.00 58.31 52.83 2dfx n LYS 80 Cb 0.00 -1.43 -0.10 0.00 -0.02 0.00 0.00 35.03 33.48 2dfx n LYS 80 CO 0.00 0.00 0.00 1.52 -0.52 0.00 0.00 177.40 178.40 2dfx s TYR 81 N -1.72 1.49 -0.01 2.13 1.13 -1.17 -1.97 117.35 117.22 2dfx s TYR 81 Ca 0.37 -1.00 0.02 0.00 -1.41 0.00 0.00 57.07 55.05 2dfx s TYR 81 Cb 0.25 -0.87 -0.00 0.00 -1.10 0.00 0.00 41.96 40.24 2dfx s TYR 81 CO -0.10 -0.14 -0.07 0.54 -2.51 0.00 0.00 175.55 173.27 2dfx s VAL 82 N -3.54 0.55 -0.11 -3.49 0.11 -0.36 -1.95 120.40 111.61 2dfx s VAL 82 Ca 0.30 -0.27 0.00 0.00 -2.93 0.00 0.00 61.98 59.08 2dfx s VAL 82 Cb 0.06 -0.49 -0.02 0.00 -1.53 0.00 0.00 36.38 34.41 2dfx s VAL 82 CO 0.09 0.17 -0.11 -0.69 -3.33 0.00 0.00 175.10 171.23 2dfx s VAL 83 N 0.04 3.25 -0.06 2.04 1.01 -0.13 -1.24 120.40 125.31 2dfx s VAL 83 Ca -0.00 -0.61 0.04 0.00 0.00 0.00 0.00 61.98 61.41 2dfx s VAL 83 Cb -0.05 -2.35 0.00 0.00 0.00 0.00 0.00 36.38 33.98 2dfx s VAL 83 CO -0.00 0.54 -0.17 -0.69 0.00 0.00 0.00 175.10 174.78 2dfx s VAL 84 N 0.01 1.44 -0.04 2.92 1.01 -0.26 -0.50 120.40 124.98 2dfx s VAL 84 Ca -0.03 -0.69 -0.30 0.00 0.00 0.00 0.00 61.98 60.97 2dfx s VAL 84 Cb -0.14 -1.26 -0.05 0.00 0.00 0.00 0.00 36.38 34.93 2dfx s VAL 84 CO 0.04 0.42 1.54 0.21 0.00 0.00 0.00 175.10 177.30 2dfx s ASN 85 N 0.31 6.74 0.52 3.32 3.04 0.23 -1.05 114.94 128.05 2dfx s ASN 85 Ca -0.10 2.17 0.19 0.00 0.04 0.00 0.00 52.86 55.16 2dfx s ASN 85 Cb -0.14 -2.55 1.34 0.00 -1.54 0.00 0.00 41.25 38.37 2dfx s ASN 85 CO 0.04 -0.85 2.14 0.44 -3.04 0.00 0.00 177.10 175.83 2dfx h ASP 86 N 8.75 0.00 0.00 -4.21 5.19 -1.52 0.45 116.42 125.10 2dfx h ASP 86 Ca -0.38 0.00 -0.19 0.00 -0.62 0.00 0.00 57.03 55.84 2dfx h ASP 86 Cb 1.17 0.00 -0.03 0.00 0.18 0.00 0.00 39.33 40.65 2dfx h ASP 86 CO 0.94 0.04 -1.05 -0.09 -3.12 0.00 0.00 179.24 175.97 2dfx h ARG 87 N 0.00 0.01 0.00 3.56 2.43 -1.91 -3.40 114.38 115.07 2dfx h ARG 87 Ca -0.00 -0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.15 2dfx h ARG 87 Cb 0.09 0.01 0.00 0.00 -0.42 0.00 0.00 29.97 29.64 2dfx h ARG 87 CO 0.01 1.01 -0.81 1.79 -1.51 0.00 0.00 179.97 180.45 2dfx h THR 88 N -0.97 0.00 0.00 0.20 1.35 -1.95 -3.48 112.91 108.06 2dfx h THR 88 Ca -0.29 -0.90 0.00 0.00 -0.55 0.00 0.00 66.41 64.68 2dfx h THR 88 Cb 1.27 1.47 0.00 0.00 -1.73 0.00 0.00 68.15 69.16 2dfx h THR 88 CO -0.16 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 175.72 2dfx n GLY 89 N 1.20 0.49 3.75 5.82 0.00 0.15 -4.74 105.19 111.86 2dfx n GLY 89 Ca 0.01 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.63 2dfx n GLY 89 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2dfx s GLU 90 N -0.29 4.69 -0.23 1.61 2.02 -1.25 -0.44 118.70 124.81 2dfx s GLU 90 Ca 0.00 1.72 -0.27 0.00 0.02 0.00 0.00 54.97 56.44 2dfx s GLU 90 Cb 0.00 -3.22 0.00 0.00 0.10 0.00 0.00 34.13 31.01 2dfx s GLU 90 CO 0.00 0.27 0.96 0.08 0.02 0.00 0.00 175.26 176.59 2dfx s VAL 91 N -1.08 4.74 -0.23 2.63 1.01 -0.41 -0.60 120.40 126.47 2dfx s VAL 91 Ca 0.44 1.86 0.22 0.00 0.00 0.00 0.00 61.98 64.50 2dfx s VAL 91 Cb -0.30 -4.24 -0.31 0.00 0.00 0.00 0.00 36.38 31.53 2dfx s VAL 91 CO 0.38 -0.13 0.58 0.35 0.00 0.00 0.00 175.10 176.28 2dfx n THR 92 N 5.24 0.01 -3.63 3.92 -2.24 0.35 -4.83 114.28 113.10 2dfx n THR 92 Ca 0.09 -0.40 -0.11 0.00 -2.27 0.00 0.00 64.05 61.36 2dfx n THR 92 Cb 0.47 0.19 -0.07 0.00 -2.10 0.00 0.00 70.33 68.82 2dfx n THR 92 CO 0.00 0.00 0.00 -1.58 -0.57 0.00 0.00 175.07 172.92 2dfx s GLN 93 N -3.41 0.67 -0.04 -0.78 0.74 -1.22 -4.99 119.66 110.63 2dfx s GLN 93 Ca -0.05 0.82 0.02 0.00 0.05 0.00 0.00 55.36 56.20 2dfx s GLN 93 Cb 0.14 0.32 0.01 0.00 1.10 0.00 0.00 33.01 34.58 2dfx s GLN 93 CO 0.90 -0.08 -0.09 0.96 -0.55 0.00 0.00 175.29 176.43 2dfx s ILE 94 N 0.38 0.82 0.73 -2.34 -4.36 -1.26 -0.95 121.20 114.22 2dfx s ILE 94 Ca 0.01 -0.34 -0.11 0.00 -0.26 0.00 0.00 60.65 59.95 2dfx s ILE 94 Cb -0.05 -0.75 0.03 0.00 1.25 0.00 0.00 42.46 42.94 2dfx s ILE 94 CO -0.03 0.27 1.08 -0.94 0.24 0.00 0.00 174.94 175.56 2dfx s SER 95 N 0.45 4.88 -0.58 4.36 1.04 -0.82 -4.97 113.70 118.06 2dfx s SER 95 Ca -0.08 1.77 -0.22 0.00 0.48 0.00 0.00 55.95 57.90 2dfx s SER 95 Cb -0.12 -2.52 0.06 0.00 0.10 0.00 0.00 66.02 63.55 2dfx s SER 95 CO 0.01 -1.78 0.85 -0.62 0.98 0.00 0.00 173.24 172.68 2dfx s ASP 96 N -3.44 6.24 0.03 7.02 -1.08 -1.26 -4.85 116.67 119.34 2dfx s ASP 96 Ca 0.61 -0.79 0.15 0.00 -0.52 0.00 0.00 52.55 52.00 2dfx s ASP 96 Cb -0.16 -2.38 0.65 0.00 -1.46 0.00 0.00 42.92 39.57 2dfx s ASP 96 CO 0.54 -1.20 1.48 0.29 0.52 0.00 0.00 175.17 176.81 2dfx n LYS 97 N 7.11 0.02 0.00 4.34 5.02 -0.47 -2.12 118.16 132.06 2dfx n LYS 97 Ca -0.03 0.28 0.13 0.00 -2.02 0.00 0.00 58.31 56.67 2dfx n LYS 97 Cb 0.46 -1.55 0.38 0.00 -0.02 0.00 0.00 35.03 34.30 2dfx n LYS 97 CO 0.00 0.00 0.00 0.25 -0.52 0.00 0.00 177.40 177.13 2dfx n THR 98 N -1.60 0.00 -3.58 -0.18 -2.24 -1.25 -4.67 114.28 100.76 2dfx n THR 98 Ca 0.03 -0.07 -0.40 0.00 -2.27 0.00 0.00 64.05 61.34 2dfx n THR 98 Cb 0.17 0.24 -0.09 0.00 -2.10 0.00 0.00 70.33 68.56 2dfx n THR 98 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 2dfx s ASP 99 N -2.68 5.66 0.64 3.42 2.15 -0.90 -4.94 116.67 120.01 2dfx s ASP 99 Ca 0.20 -1.82 0.42 0.00 0.43 0.00 0.00 52.55 51.78 2dfx s ASP 99 Cb 0.19 -1.99 2.16 0.00 -0.30 0.00 0.00 42.92 42.97 2dfx s ASP 99 CO 0.57 -0.65 2.27 1.55 -0.17 0.00 0.00 175.17 178.75 2dfx h PRO 100 N 8.41 0.00 -0.58 4.34 0.13 -1.84 -2.49 132.00 139.97 2dfx h PRO 100 Ca -0.21 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.92 2dfx h PRO 100 Cb 1.07 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.20 2dfx h PRO 100 CO 0.83 0.00 0.00 0.41 -0.23 0.00 0.00 178.00 179.01 2dfx n GLY 101 N -0.78 2.97 3.68 1.56 0.00 -1.26 -4.99 105.19 106.37 2dfx n GLY 101 Ca -0.02 -0.90 -0.45 0.00 0.00 0.00 0.00 46.02 44.65 2dfx n GLY 101 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 173.32 175.19 2dfx n TRP 102 N 0.77 2.32 -3.66 1.61 -0.00 -0.94 -4.96 117.44 112.58 2dfx n TRP 102 Ca 0.26 0.31 -0.37 0.00 -0.00 0.00 0.00 57.50 57.70 2dfx n TRP 102 Cb 1.03 -2.53 -0.11 0.00 -0.00 0.00 0.00 31.31 29.70 2dfx n TRP 102 CO 0.00 0.00 0.00 0.08 -0.00 0.00 0.00 177.69 177.77 2dfx s VAL 103 N 0.53 5.00 0.35 5.87 1.01 -1.26 -4.74 120.40 127.14 2dfx s VAL 103 Ca 0.74 0.06 -0.28 0.00 0.00 0.00 0.00 61.98 62.50 2dfx s VAL 103 Cb -0.64 -3.36 -0.12 0.00 0.00 0.00 0.00 36.38 32.26 2dfx s VAL 103 CO 0.42 0.29 1.36 0.47 0.00 0.00 0.00 175.10 177.65 2dfx n ASP 104 N 4.91 3.10 -4.61 3.32 10.43 -1.26 -4.88 116.55 127.55 2dfx n ASP 104 Ca -0.15 1.21 -0.48 0.00 2.57 0.00 0.00 54.79 57.94 2dfx n ASP 104 Cb 0.52 -1.53 -0.04 0.00 1.84 0.00 0.00 41.12 41.91 2dfx n ASP 104 CO 0.00 0.00 0.00 -0.67 -1.07 0.00 0.00 177.20 175.46 2dfx n ASP 105 N 0.77 1.95 0.28 -2.24 4.64 -1.26 -4.86 116.55 115.84 2dfx n ASP 105 Ca 0.04 1.13 0.13 0.00 -1.38 0.00 0.00 54.79 54.71 2dfx n ASP 105 Cb 0.37 -1.29 0.82 0.00 -1.04 0.00 0.00 41.12 39.98 2dfx n ASP 105 CO 0.00 0.00 0.00 0.28 -0.82 0.00 0.00 177.20 176.66 2dfx h SER 106 N 4.09 0.00 1.30 1.67 0.02 -2.04 -2.49 113.55 116.09 2dfx h SER 106 Ca -0.45 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.50 2dfx h SER 106 Cb 1.31 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.85 2dfx h SER 106 CO 0.75 0.03 0.00 -0.09 -1.14 0.00 0.00 176.83 176.38 2dfx h ARG 107 N 0.00 0.00 -6.53 3.45 9.65 -1.96 -3.44 114.38 115.54 2dfx h ARG 107 Ca -0.00 0.00 -0.53 0.00 -1.10 0.00 0.00 59.98 58.35 2dfx h ARG 107 Cb 0.08 0.00 0.02 0.00 -1.39 0.00 0.00 29.97 28.68 2dfx h ARG 107 CO 0.00 0.00 0.71 0.42 2.80 0.00 0.00 179.97 183.90 2dfx s ILE 108 N -3.32 3.40 -0.25 1.20 1.01 -0.94 -4.54 121.20 117.76 2dfx s ILE 108 Ca 0.06 1.00 0.02 0.00 0.00 0.00 0.00 60.65 61.73 2dfx s ILE 108 Cb 0.09 -3.64 0.05 0.00 0.01 0.00 0.00 42.46 38.97 2dfx s ILE 108 CO 0.55 0.08 -0.12 -1.10 0.00 0.00 0.00 174.94 174.35 2dfx s GLN 109 N 1.13 2.35 0.40 2.79 -0.21 -0.12 -4.99 119.66 121.02 2dfx s GLN 109 Ca 0.64 -1.27 -0.23 0.00 0.02 0.00 0.00 55.36 54.51 2dfx s GLN 109 Cb -0.36 -2.86 -0.10 0.00 1.00 0.00 0.00 33.01 30.69 2dfx s GLN 109 CO 0.30 -0.52 0.99 -1.58 -2.12 0.00 0.00 175.29 172.36 2dfx s TRP 110 N 1.13 3.35 0.00 0.91 0.52 -1.26 -1.10 118.94 122.49 2dfx s TRP 110 Ca -0.07 1.66 0.00 0.00 0.02 0.00 0.00 56.10 57.71 2dfx s TRP 110 Cb -0.19 -2.98 0.00 0.00 -1.15 0.00 0.00 33.47 29.15 2dfx s TRP 110 CO -0.06 -0.29 0.00 0.41 0.02 0.00 0.00 176.95 177.04