#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3f72 n GLY 11 N 0.00 5.20 3.01 4.97 0.00 -1.26 -5.15 105.19 111.96 3f72 n GLY 11 Ca 0.00 -1.59 -0.31 0.00 0.00 0.00 0.00 46.02 44.12 3f72 n GLY 11 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 3f72 s TYR 12 N 2.87 2.60 -1.33 1.61 5.04 -1.26 -4.88 117.35 122.01 3f72 s TYR 12 Ca 0.00 -1.78 -0.06 0.00 -2.44 0.00 0.00 57.07 52.79 3f72 s TYR 12 Cb 0.00 -1.70 0.04 0.00 0.35 0.00 0.00 41.96 40.65 3f72 s TYR 12 CO 0.00 -0.78 0.43 -0.25 -1.34 0.00 0.00 175.55 173.60 3f72 n ASP 13 N 4.63 -4.45 -0.29 4.32 9.92 -1.26 -4.81 116.55 124.60 3f72 n ASP 13 Ca -0.14 -0.25 0.08 0.00 -0.53 0.00 0.00 54.79 53.95 3f72 n ASP 13 Cb 0.45 -3.67 0.24 0.00 -0.64 0.00 0.00 41.12 37.50 3f72 n ASP 13 CO 0.00 0.00 0.00 -0.33 0.13 0.00 0.00 177.20 177.00 3f72 h GLU 14 N -0.89 0.55 0.56 -1.24 4.39 -1.99 -0.55 114.58 115.40 3f72 h GLU 14 Ca -0.43 -0.03 -0.03 0.00 0.34 0.00 0.00 59.36 59.21 3f72 h GLU 14 Cb 1.30 -0.12 0.01 0.00 -0.10 0.00 0.00 28.75 29.83 3f72 h GLU 14 CO 0.51 0.36 -0.27 0.93 -1.16 0.00 0.00 179.01 179.39 3f72 h GLU 15 N 0.56 -0.72 -0.84 2.33 3.07 -1.99 -0.55 114.58 116.45 3f72 h GLU 15 Ca 0.48 0.05 0.12 0.00 -0.50 0.00 0.00 59.36 59.50 3f72 h GLU 15 Cb 0.73 0.16 -0.13 0.00 -0.84 0.00 0.00 28.75 28.67 3f72 h GLU 15 CO -0.40 -0.42 -0.44 -0.22 -1.40 0.00 0.00 179.01 176.13 3f72 h LYS 16 N -1.09 -0.08 -0.26 2.33 3.64 -1.91 0.62 116.57 119.81 3f72 h LYS 16 Ca -0.08 0.01 0.06 0.00 -1.27 0.00 0.00 60.65 59.37 3f72 h LYS 16 Cb 0.63 0.02 -0.07 0.00 -0.41 0.00 0.00 32.23 32.40 3f72 h LYS 16 CO 0.13 -0.05 -0.25 0.28 -2.27 0.00 0.00 179.45 177.28 3f72 h VAL 17 N -0.08 0.36 -0.15 2.00 2.07 -1.12 -1.57 116.25 117.76 3f72 h VAL 17 Ca 0.25 0.00 -0.04 0.00 0.82 0.00 0.00 66.70 67.73 3f72 h VAL 17 Cb 0.55 0.36 -0.01 0.00 -1.52 0.00 0.00 31.29 30.67 3f72 h VAL 17 CO -0.86 0.00 -0.09 -1.13 0.02 0.00 0.00 177.57 175.50 3f72 h ASN 18 N -0.25 0.21 0.62 0.57 -1.24 -0.49 0.50 115.58 115.49 3f72 h ASN 18 Ca 0.14 -0.04 -0.03 0.00 0.71 0.00 0.00 56.30 57.09 3f72 h ASN 18 Cb 0.47 -0.05 0.01 0.00 0.73 0.00 0.00 38.32 39.48 3f72 h ASN 18 CO -0.41 0.33 -0.30 -0.09 -1.29 0.00 0.00 177.43 175.68 3f72 h ARG 19 N 0.21 -0.80 -0.16 6.67 2.43 -0.63 0.16 114.38 122.27 3f72 h ARG 19 Ca 0.05 0.05 -0.04 0.00 -0.81 0.00 0.00 59.98 59.23 3f72 h ARG 19 Cb 0.31 0.18 -0.01 0.00 -0.42 0.00 0.00 29.97 30.03 3f72 h ARG 19 CO 0.02 -0.51 -0.09 0.82 -1.51 0.00 0.00 179.97 178.70 3f72 h ILE 20 N -0.90 1.16 -0.60 1.20 1.08 -0.50 -1.90 117.51 117.05 3f72 h ILE 20 Ca -0.08 -0.68 -0.10 0.00 -0.39 0.00 0.00 64.86 63.61 3f72 h ILE 20 Cb 0.66 1.14 -0.02 0.00 -3.07 0.00 0.00 36.82 35.53 3f72 h ILE 20 CO 0.14 0.21 -0.00 1.56 -0.69 0.00 0.00 178.15 179.37 3f72 h GLN 21 N 0.23 1.06 -0.49 2.37 4.20 -0.94 -2.06 115.11 119.47 3f72 h GLN 21 Ca 0.05 -0.34 -0.10 0.00 0.06 0.00 0.00 58.65 58.32 3f72 h GLN 21 Cb 0.31 -0.10 -0.02 0.00 0.30 0.00 0.00 27.48 27.98 3f72 h GLN 21 CO 0.02 1.04 -0.11 0.78 -0.67 0.00 0.00 178.83 179.89 3f72 h GLY 22 N 0.99 0.99 0.29 3.46 0.00 -0.25 -2.89 103.07 105.66 3f72 h GLY 22 Ca 0.17 -0.77 0.08 0.00 0.00 0.00 0.00 47.33 46.81 3f72 h GLY 22 CO 0.03 0.71 -0.04 -0.55 0.00 0.00 0.00 176.54 176.69 3f72 h ASP 23 N 0.82 -0.25 0.31 0.19 3.32 -1.24 -2.74 116.42 116.83 3f72 h ASP 23 Ca 0.13 0.10 -0.02 0.00 0.02 0.00 0.00 57.03 57.26 3f72 h ASP 23 Cb 0.63 0.20 -0.00 0.00 0.22 0.00 0.00 39.33 40.38 3f72 h ASP 23 CO 0.04 -0.08 -0.10 -0.07 -1.72 0.00 0.00 179.24 177.31 3f72 h LEU 24 N 0.06 0.00 -2.76 1.55 3.38 -1.27 0.20 115.31 116.47 3f72 h LEU 24 Ca 0.19 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.16 3f72 h LEU 24 Cb 0.29 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.04 3f72 h LEU 24 CO -0.36 0.10 0.00 0.00 0.09 0.00 0.00 178.44 178.27 3f72 n GLN 25 N -3.68 3.05 0.00 1.13 10.64 -1.04 -3.57 117.38 123.92 3f72 n GLN 25 Ca -0.02 -2.62 0.13 0.00 -1.83 0.00 0.00 57.00 52.66 3f72 n GLN 25 Cb 0.22 -1.68 0.43 0.00 -0.86 0.00 0.00 30.24 28.34 3f72 n GLN 25 CO 0.00 0.00 0.00 0.25 -1.83 0.00 0.00 177.06 175.48 3f72 n THR 26 N 1.37 0.00 -4.02 -0.39 -2.24 0.06 -4.93 114.28 104.12 3f72 n THR 26 Ca 0.24 -0.22 -0.14 0.00 -2.27 0.00 0.00 64.05 61.65 3f72 n THR 26 Cb 0.71 0.55 -0.14 0.00 -2.10 0.00 0.00 70.33 69.34 3f72 n THR 26 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 3f72 s VAL 27 N -2.19 0.22 -0.94 2.28 0.11 -1.23 -5.09 120.40 113.56 3f72 s VAL 27 Ca 0.32 -0.10 -0.20 0.00 -2.93 0.00 0.00 61.98 59.07 3f72 s VAL 27 Cb 0.20 -0.21 0.12 0.00 -1.53 0.00 0.00 36.38 34.96 3f72 s VAL 27 CO 0.41 0.07 1.18 -0.62 -3.33 0.00 0.00 175.10 172.81 3f72 s ASP 28 N 0.06 6.59 0.15 3.54 2.15 -1.26 -4.80 116.67 123.10 3f72 s ASP 28 Ca -0.00 -1.91 0.04 0.00 0.43 0.00 0.00 52.55 51.11 3f72 s ASP 28 Cb -0.03 -2.43 -0.07 0.00 -0.30 0.00 0.00 42.92 40.09 3f72 s ASP 28 CO -0.00 -1.15 1.34 0.40 -0.17 0.00 0.00 175.17 175.58 3f72 h ILE 29 N 6.01 1.57 -0.06 4.11 1.08 -1.99 -3.09 117.51 125.13 3f72 h ILE 29 Ca 0.15 -2.91 -0.23 0.00 -0.39 0.00 0.00 64.86 61.48 3f72 h ILE 29 Cb 1.02 2.63 0.02 0.00 -3.07 0.00 0.00 36.82 37.42 3f72 h ILE 29 CO 1.17 0.84 -0.86 0.77 -0.69 0.00 0.00 178.15 179.37 3f72 h SER 30 N 0.05 0.87 -0.84 1.72 4.64 -1.99 -1.80 113.55 116.21 3f72 h SER 30 Ca -0.04 -0.69 0.16 0.00 -0.47 0.00 0.00 61.79 60.74 3f72 h SER 30 Cb 1.61 -0.26 -0.15 0.00 -0.31 0.00 0.00 62.40 63.29 3f72 h SER 30 CO 0.14 1.44 -0.28 1.23 -0.87 0.00 0.00 176.83 178.49 3f72 h GLY 31 N 0.38 0.37 1.36 -0.77 0.00 -1.96 0.85 103.07 103.31 3f72 h GLY 31 Ca -0.09 0.37 -0.16 0.00 0.00 0.00 0.00 47.33 47.45 3f72 h GLY 31 CO 0.17 -0.28 -0.48 -2.08 0.00 0.00 0.00 176.54 173.87 3f72 h VAL 32 N -0.03 1.30 -0.21 4.60 2.07 -1.29 -1.91 116.25 120.77 3f72 h VAL 32 Ca 0.37 -1.69 -0.12 0.00 0.82 0.00 0.00 66.70 66.08 3f72 h VAL 32 Cb 0.61 1.62 -0.01 0.00 -1.52 0.00 0.00 31.29 31.99 3f72 h VAL 32 CO -0.87 0.54 -0.38 0.77 0.02 0.00 0.00 177.57 177.64 3f72 h SER 33 N 0.54 0.50 0.45 0.57 4.64 -0.77 0.01 113.55 119.49 3f72 h SER 33 Ca 0.03 -0.21 -0.01 0.00 -0.47 0.00 0.00 61.79 61.12 3f72 h SER 33 Cb 1.04 -0.14 -0.02 0.00 -0.31 0.00 0.00 62.40 62.97 3f72 h SER 33 CO 0.10 0.84 -0.40 1.56 -0.87 0.00 0.00 176.83 178.06 3f72 h GLN 34 N 0.40 -0.82 -0.55 4.77 4.20 -0.45 -1.53 115.11 121.13 3f72 h GLN 34 Ca 0.04 0.06 -0.00 0.00 0.06 0.00 0.00 58.65 58.80 3f72 h GLN 34 Cb 0.85 0.19 -0.03 0.00 0.30 0.00 0.00 27.48 28.79 3f72 h GLN 34 CO 0.07 -0.55 0.34 0.97 -0.67 0.00 0.00 178.83 178.99 3f72 h ILE 35 N -0.85 1.16 -0.68 2.54 -0.00 -1.18 -1.53 117.51 116.96 3f72 h ILE 35 Ca -0.04 -0.35 -0.07 0.00 -0.00 0.00 0.00 64.86 64.39 3f72 h ILE 35 Cb 0.74 0.41 -0.03 0.00 -0.00 0.00 0.00 36.82 37.94 3f72 h ILE 35 CO -0.04 0.16 0.14 -0.07 -0.00 0.00 0.00 178.15 178.34 3f72 h LEU 36 N 0.74 1.06 -0.54 2.19 3.38 -1.01 -1.85 115.31 119.28 3f72 h LEU 36 Ca 0.20 -0.25 0.07 0.00 0.09 0.00 0.00 57.88 57.99 3f72 h LEU 36 Cb -0.03 -0.28 -0.06 0.00 0.09 0.00 0.00 40.66 40.38 3f72 h LEU 36 CO -0.04 1.04 0.20 0.11 0.09 0.00 0.00 178.44 179.84 3f72 h LYS 37 N 1.04 0.38 0.16 1.13 1.57 -1.06 0.18 116.57 119.97 3f72 h LYS 37 Ca 0.21 -0.02 0.02 0.00 -1.87 0.00 0.00 60.65 58.98 3f72 h LYS 37 Cb 0.41 -0.09 -0.04 0.00 0.08 0.00 0.00 32.23 32.59 3f72 h LYS 37 CO 0.01 0.25 -0.39 0.00 -0.57 0.00 0.00 179.45 178.75 3f72 h ALA 38 N 1.35 -0.71 0.00 3.86 0.00 -0.92 -2.78 119.26 120.06 3f72 h ALA 38 Ca 0.26 -0.08 -0.11 0.00 0.00 0.00 0.00 54.91 54.98 3f72 h ALA 38 Cb 0.28 0.64 -0.02 0.00 0.00 0.00 0.00 17.79 18.69 3f72 h ALA 38 CO -0.25 -0.96 -0.52 0.82 0.00 0.00 0.00 179.25 178.33 3f72 h ILE 39 N -0.65 1.18 0.00 0.00 2.04 -1.29 -3.33 117.51 115.46 3f72 h ILE 39 Ca 0.02 -1.92 -0.02 0.00 1.00 0.00 0.00 64.86 63.94 3f72 h ILE 39 Cb 0.66 2.09 -0.00 0.00 -0.74 0.00 0.00 36.82 38.83 3f72 h ILE 39 CO -0.20 0.51 -0.09 0.00 0.00 0.00 0.00 178.15 178.37 3f72 h ALA 40 N 1.48 1.75 -2.45 1.87 0.00 -0.34 -3.09 119.26 118.48 3f72 h ALA 40 Ca -0.01 -0.08 -0.56 0.00 0.00 0.00 0.00 54.91 54.27 3f72 h ALA 40 Cb 1.05 -0.01 0.06 0.00 0.00 0.00 0.00 17.79 18.89 3f72 h ALA 40 CO 0.07 0.11 0.87 -3.47 0.00 0.00 0.00 179.25 176.83 3f72 n ASP 41 N -4.29 3.46 -0.27 0.00 2.03 -1.25 -4.81 116.55 111.42 3f72 n ASP 41 Ca -0.03 1.08 -0.07 0.00 0.52 0.00 0.00 54.79 56.30 3f72 n ASP 41 Cb 0.17 -1.49 -0.06 0.00 -0.72 0.00 0.00 41.12 39.02 3f72 n ASP 41 CO 0.00 0.00 0.00 1.21 -1.92 0.00 0.00 177.20 176.49 3f72 n GLU 42 N 3.44 -0.27 0.08 -0.67 4.07 -1.26 -0.34 120.64 125.68 3f72 n GLU 42 Ca 0.16 0.97 -0.13 0.00 -0.06 0.00 0.00 57.16 58.10 3f72 n GLU 42 Cb 0.32 -1.43 -0.06 0.00 -0.06 0.00 0.00 31.44 30.21 3f72 n GLU 42 CO 0.00 0.00 0.00 -0.91 -0.06 0.00 0.00 177.13 176.16 3f72 h ASN 43 N 0.00 0.46 0.07 4.31 -0.26 -1.93 -0.91 115.58 117.32 3f72 h ASN 43 Ca 0.11 -0.39 -0.10 0.00 -0.56 0.00 0.00 56.30 55.36 3f72 h ASN 43 Cb 0.27 -0.14 -0.01 0.00 -1.06 0.00 0.00 38.32 37.38 3f72 h ASN 43 CO -0.61 1.21 -0.33 0.03 -1.06 0.00 0.00 177.43 176.68 3f72 h ARG 44 N 0.17 0.38 -0.23 0.81 3.08 -1.76 -1.26 114.38 115.57 3f72 h ARG 44 Ca -0.08 -0.16 -0.10 0.00 0.07 0.00 0.00 59.98 59.71 3f72 h ARG 44 Cb 1.64 -0.01 -0.00 0.00 0.08 0.00 0.00 29.97 31.68 3f72 h ARG 44 CO 0.17 0.66 -0.25 0.00 -1.07 0.00 0.00 179.97 179.47 3f72 h ALA 45 N 1.33 0.34 -0.44 0.04 0.00 -0.60 0.40 119.26 120.33 3f72 h ALA 45 Ca 0.04 -0.38 0.05 0.00 0.00 0.00 0.00 54.91 54.61 3f72 h ALA 45 Cb 0.74 -0.07 -0.04 0.00 0.00 0.00 0.00 17.79 18.41 3f72 h ALA 45 CO 0.06 0.32 0.19 0.87 0.00 0.00 0.00 179.25 180.68 3f72 h LYS 46 N 0.27 0.37 0.25 0.00 1.57 -1.05 0.29 116.57 118.27 3f72 h LYS 46 Ca 0.03 -0.02 -0.00 0.00 -1.87 0.00 0.00 60.65 58.79 3f72 h LYS 46 Cb 0.82 -0.08 -0.01 0.00 0.08 0.00 0.00 32.23 33.03 3f72 h LYS 46 CO 0.06 0.24 -0.18 0.82 -0.57 0.00 0.00 179.45 179.82 3f72 h ILE 47 N 0.38 0.60 -0.78 1.86 2.04 -1.12 -1.21 117.51 119.28 3f72 h ILE 47 Ca 0.20 0.00 0.18 0.00 1.00 0.00 0.00 64.86 66.24 3f72 h ILE 47 Cb 0.16 0.60 -0.14 0.00 -0.74 0.00 0.00 36.82 36.70 3f72 h ILE 47 CO -0.18 0.00 -0.02 0.74 0.00 0.00 0.00 178.15 178.69 3f72 h THR 48 N -0.44 0.29 -0.18 -0.27 2.02 -0.76 -2.62 112.91 110.96 3f72 h THR 48 Ca -0.02 -0.03 -0.08 0.00 0.77 0.00 0.00 66.41 67.06 3f72 h THR 48 Cb 0.38 0.21 -0.00 0.00 -1.74 0.00 0.00 68.15 67.00 3f72 h THR 48 CO -0.00 0.01 -0.19 0.22 0.37 0.00 0.00 175.52 175.93 3f72 h TYR 49 N 0.08 0.55 -0.63 3.16 3.20 0.21 -3.16 116.97 120.37 3f72 h TYR 49 Ca 0.42 -0.17 0.06 0.00 3.14 0.00 0.00 58.73 62.18 3f72 h TYR 49 Cb 0.75 -0.11 -0.08 0.00 1.54 0.00 0.00 36.73 38.83 3f72 h TYR 49 CO -0.46 0.82 -0.37 0.00 -1.64 0.00 0.00 178.16 176.51 3f72 n ALA 50 N -2.44 -0.40 0.00 1.82 0.00 -0.52 0.75 120.51 119.71 3f72 n ALA 50 Ca -0.06 0.54 0.00 0.00 0.00 0.00 0.00 53.44 53.92 3f72 n ALA 50 Cb 0.40 -0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.84 3f72 n ALA 50 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 3f72 n LEU 51 N -4.53 0.00 -0.04 0.00 4.77 -1.00 -1.76 117.00 114.44 3f72 n LEU 51 Ca 0.01 0.18 -0.09 0.00 -0.03 0.00 0.00 56.01 56.08 3f72 n LEU 51 Cb 0.16 -0.18 -0.15 0.00 -2.33 0.00 0.00 43.42 40.93 3f72 n LEU 51 CO -0.10 -0.18 -0.71 0.00 -1.33 0.00 0.00 177.39 175.07 3f72 h GLN 53 N 0.00 0.43 -5.75 0.00 1.08 -1.35 -3.47 115.11 106.06 3f72 h GLN 53 Ca -0.37 -0.73 -0.64 0.00 -1.45 0.00 0.00 58.65 55.46 3f72 h GLN 53 Cb 2.08 0.27 -0.31 0.00 -0.05 0.00 0.00 27.48 29.47 3f72 h GLN 53 CO 0.06 1.35 -0.87 -0.51 -0.95 0.00 0.00 178.83 177.92 3f72 s ASP 54 N -7.35 2.72 0.15 1.46 1.11 -0.72 -5.04 116.67 109.00 3f72 s ASP 54 Ca -0.13 -0.45 -0.31 0.00 0.18 0.00 0.00 52.55 51.83 3f72 s ASP 54 Cb 0.04 -0.74 -0.08 0.00 1.07 0.00 0.00 42.92 43.21 3f72 s ASP 54 CO 0.88 0.21 1.55 -0.08 1.18 0.00 0.00 175.17 178.90 3f72 h GLU 55 N 6.13 -0.20 -2.92 8.23 4.57 -1.89 -3.40 114.58 125.10 3f72 h GLU 55 Ca -0.32 0.01 -0.17 0.00 -1.18 0.00 0.00 59.36 57.70 3f72 h GLU 55 Cb 1.17 0.05 -0.29 0.00 -0.16 0.00 0.00 28.75 29.52 3f72 h GLU 55 CO 0.47 -0.13 -0.43 -2.00 -1.18 0.00 0.00 179.01 175.73 3f72 s GLU 56 N -5.60 0.26 0.08 1.92 2.12 -1.26 -4.49 118.70 111.73 3f72 s GLU 56 Ca -0.13 0.60 0.06 0.00 0.36 0.00 0.00 54.97 55.86 3f72 s GLU 56 Cb 0.10 -0.09 -0.03 0.00 0.26 0.00 0.00 34.13 34.36 3f72 s GLU 56 CO 0.62 -0.16 -0.16 -0.51 -0.54 0.00 0.00 175.26 174.51 3f72 s LEU 57 N 1.31 2.29 0.51 2.70 1.43 -0.00 -4.88 118.68 122.04 3f72 s LEU 57 Ca -0.09 -0.64 0.04 0.00 -1.03 0.00 0.00 54.13 52.40 3f72 s LEU 57 Cb -0.10 -0.61 0.03 0.00 0.03 0.00 0.00 46.19 45.54 3f72 s LEU 57 CO -0.10 -0.04 0.72 0.00 0.23 0.00 0.00 176.35 177.15 3f72 h VAL 59 N 0.24 1.11 -0.02 0.00 3.04 -1.99 -1.40 116.25 117.24 3f72 h VAL 59 Ca -0.41 -0.36 -0.08 0.00 -1.01 0.00 0.00 66.70 64.84 3f72 h VAL 59 Cb 1.29 0.84 0.01 0.00 -2.01 0.00 0.00 31.29 31.42 3f72 h VAL 59 CO 0.49 0.13 -0.30 0.00 -1.01 0.00 0.00 177.57 176.88 3f72 h ASP 61 N -0.37 -1.49 -0.24 0.00 3.32 -1.91 -0.15 116.42 115.58 3f72 h ASP 61 Ca -0.03 0.23 0.06 0.00 0.02 0.00 0.00 57.03 57.31 3f72 h ASP 61 Cb 1.02 0.66 -0.07 0.00 0.22 0.00 0.00 39.33 41.16 3f72 h ASP 61 CO 0.06 -0.36 -0.20 0.40 -1.72 0.00 0.00 179.24 177.43 3f72 h ILE 62 N -0.30 0.47 0.00 0.35 2.04 -1.22 0.32 117.51 119.18 3f72 h ILE 62 Ca 0.15 0.00 -0.03 0.00 1.00 0.00 0.00 64.86 65.97 3f72 h ILE 62 Cb 0.58 0.47 -0.00 0.00 -0.74 0.00 0.00 36.82 37.12 3f72 h ILE 62 CO -0.62 0.00 -0.17 0.00 0.00 0.00 0.00 178.15 177.37 3f72 h ALA 63 N 0.91 1.50 0.11 1.87 0.00 -0.19 -0.92 119.26 122.54 3f72 h ALA 63 Ca 0.14 -0.15 -0.24 0.00 0.00 0.00 0.00 54.91 54.65 3f72 h ALA 63 Cb 0.40 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.17 3f72 h ALA 63 CO -0.36 0.21 -1.20 -0.97 0.00 0.00 0.00 179.25 176.93 3f72 h ASN 64 N 0.00 0.37 -0.87 0.00 -1.24 -0.17 0.66 115.58 114.33 3f72 h ASN 64 Ca -0.00 -0.87 0.15 0.00 0.71 0.00 0.00 56.30 56.29 3f72 h ASN 64 Cb 0.34 -0.12 -0.15 0.00 0.73 0.00 0.00 38.32 39.12 3f72 h ASN 64 CO 0.02 1.53 -0.32 0.40 -1.29 0.00 0.00 177.43 177.77 3f72 h ILE 65 N -0.38 0.07 0.00 2.57 1.08 -0.10 -1.86 117.51 118.89 3f72 h ILE 65 Ca -0.25 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 64.22 3f72 h ILE 65 Cb 1.68 0.07 0.00 0.00 -3.07 0.00 0.00 36.82 35.51 3f72 h ILE 65 CO 0.07 0.00 -0.11 -0.07 -0.69 0.00 0.00 178.15 177.35 3f72 h LEU 66 N -0.04 0.00 -2.19 1.44 3.38 -1.22 -3.47 115.31 113.22 3f72 h LEU 66 Ca 0.35 -0.00 -0.23 0.00 0.09 0.00 0.00 57.88 58.09 3f72 h LEU 66 Cb 0.61 0.00 0.15 0.00 0.09 0.00 0.00 40.66 41.51 3f72 h LEU 66 CO -0.90 0.00 -0.65 0.61 0.09 0.00 0.00 178.44 177.59 3f72 n GLY 67 N 1.13 -0.50 3.51 0.83 0.00 -0.09 -5.05 105.19 105.03 3f72 n GLY 67 Ca 0.04 0.22 -0.25 0.00 0.00 0.00 0.00 46.02 46.03 3f72 n GLY 67 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3f72 s VAL 68 N -3.30 0.90 0.61 1.61 -7.23 0.21 -5.00 120.40 108.21 3f72 s VAL 68 Ca 0.20 -2.00 -0.13 0.00 -1.81 0.00 0.00 61.98 58.24 3f72 s VAL 68 Cb -0.03 -2.51 -0.04 0.00 0.56 0.00 0.00 36.38 34.36 3f72 s VAL 68 CO 0.59 0.00 1.03 0.42 -0.31 0.00 0.00 175.10 176.83 3f72 s THR 69 N -3.21 4.28 0.48 5.32 -4.23 -1.26 -4.56 115.64 112.46 3f72 s THR 69 Ca 0.27 0.90 0.18 0.00 -1.18 0.00 0.00 61.69 61.86 3f72 s THR 69 Cb 0.05 -3.60 0.24 0.00 1.34 0.00 0.00 72.50 70.53 3f72 s THR 69 CO 0.14 -0.81 2.07 0.40 -0.54 0.00 0.00 174.62 175.88 3f72 h ILE 70 N 0.05 0.98 0.00 2.99 2.04 -1.91 -0.07 117.51 121.59 3f72 h ILE 70 Ca -0.45 -0.37 -0.04 0.00 1.00 0.00 0.00 64.86 64.99 3f72 h ILE 70 Cb 1.20 1.21 -0.01 0.00 -0.74 0.00 0.00 36.82 38.48 3f72 h ILE 70 CO 0.59 0.10 -0.20 0.00 0.00 0.00 0.00 178.15 178.64 3f72 h ALA 71 N 1.89 1.08 0.03 1.87 0.00 -1.97 -1.72 119.26 120.45 3f72 h ALA 71 Ca -0.00 -0.19 -0.07 0.00 0.00 0.00 0.00 54.91 54.65 3f72 h ALA 71 Cb 0.20 -0.03 0.01 0.00 0.00 0.00 0.00 17.79 17.96 3f72 h ALA 71 CO 0.01 0.26 -0.29 -0.97 0.00 0.00 0.00 179.25 178.26 3f72 h ASN 72 N 0.00 0.20 -0.90 0.00 -1.24 -1.36 -2.98 115.58 109.30 3f72 h ASN 72 Ca -0.00 -0.90 0.24 0.00 0.71 0.00 0.00 56.30 56.35 3f72 h ASN 72 Cb 0.64 -0.06 -0.14 0.00 0.73 0.00 0.00 38.32 39.50 3f72 h ASN 72 CO 0.03 1.08 0.33 0.00 -1.29 0.00 0.00 177.43 177.57 3f72 h ALA 73 N 0.12 1.40 -0.13 1.57 0.00 -1.39 -1.17 119.26 119.67 3f72 h ALA 73 Ca -0.05 0.20 -0.23 0.00 0.00 0.00 0.00 54.91 54.83 3f72 h ALA 73 Cb 1.15 0.24 0.01 0.00 0.00 0.00 0.00 17.79 19.19 3f72 h ALA 73 CO 0.06 -0.43 -0.82 0.77 0.00 0.00 0.00 179.25 178.82 3f72 h SER 74 N 0.29 0.91 0.30 0.00 0.02 -1.38 0.17 113.55 113.86 3f72 h SER 74 Ca 0.57 -0.62 -0.01 0.00 -0.84 0.00 0.00 61.79 60.89 3f72 h SER 74 Cb 1.15 -0.27 -0.01 0.00 0.14 0.00 0.00 62.40 63.41 3f72 h SER 74 CO -0.60 1.42 -0.25 -0.74 -1.14 0.00 0.00 176.83 175.52 3f72 h HIS 75 N 0.50 -0.68 -0.83 3.45 6.17 -1.14 -0.31 115.15 122.31 3f72 h HIS 75 Ca -0.06 0.00 0.17 0.00 0.71 0.00 0.00 60.37 61.18 3f72 h HIS 75 Cb 1.45 0.26 -0.16 0.00 2.52 0.00 0.00 27.41 31.48 3f72 h HIS 75 CO 0.09 -0.34 -0.20 0.45 0.71 0.00 0.00 177.93 178.63 3f72 h HIS 76 N -0.53 -0.43 -0.07 5.26 3.86 -1.26 -0.70 115.15 121.27 3f72 h HIS 76 Ca -0.04 0.07 -0.04 0.00 -1.16 0.00 0.00 60.37 59.21 3f72 h HIS 76 Cb 0.45 0.32 -0.01 0.00 1.06 0.00 0.00 27.41 29.23 3f72 h HIS 76 CO -0.10 -0.36 -0.14 -0.07 0.86 0.00 0.00 177.93 178.13 3f72 h LEU 77 N 0.00 0.09 -0.25 2.43 3.38 -0.22 -1.49 115.31 119.26 3f72 h LEU 77 Ca 0.40 -0.02 -0.07 0.00 0.09 0.00 0.00 57.88 58.28 3f72 h LEU 77 Cb 0.61 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.33 3f72 h LEU 77 CO -0.85 0.25 -0.12 0.03 0.09 0.00 0.00 178.44 177.83 3f72 h ARG 78 N 0.10 0.53 -0.17 1.13 3.08 0.33 -1.33 114.38 118.04 3f72 h ARG 78 Ca 0.02 -0.23 0.02 0.00 0.07 0.00 0.00 59.98 59.86 3f72 h ARG 78 Cb 0.31 -0.02 -0.03 0.00 0.08 0.00 0.00 29.97 30.31 3f72 h ARG 78 CO 0.02 0.78 -0.20 1.15 -1.07 0.00 0.00 179.97 180.65 3f72 h THR 79 N 0.25 0.00 -0.92 2.04 2.02 -0.28 -2.18 112.91 113.84 3f72 h THR 79 Ca 0.06 0.00 0.07 0.00 0.77 0.00 0.00 66.41 67.31 3f72 h THR 79 Cb 0.62 0.00 -0.07 0.00 -1.74 0.00 0.00 68.15 66.97 3f72 h THR 79 CO 0.04 0.00 0.58 -0.07 0.37 0.00 0.00 175.52 176.44 3f72 h LEU 80 N -0.13 0.92 -0.11 2.58 3.38 -1.25 -2.85 115.31 117.85 3f72 h LEU 80 Ca 0.03 0.02 0.04 0.00 0.09 0.00 0.00 57.88 58.06 3f72 h LEU 80 Cb 0.21 -0.18 -0.05 0.00 0.09 0.00 0.00 40.66 40.74 3f72 h LEU 80 CO -0.23 0.58 -0.18 0.22 0.09 0.00 0.00 178.44 178.92 3f72 h TYR 81 N 1.05 -0.45 -1.11 1.13 3.20 -1.10 -1.51 116.97 118.18 3f72 h TYR 81 Ca 0.41 0.02 0.31 0.00 3.14 0.00 0.00 58.73 62.61 3f72 h TYR 81 Cb 0.20 0.22 -0.10 0.00 1.54 0.00 0.00 36.73 38.58 3f72 h TYR 81 CO -0.02 -0.25 0.71 0.87 -1.64 0.00 0.00 178.16 177.83 3f72 h LYS 82 N -0.23 0.30 -0.30 1.82 1.57 -1.15 0.15 116.57 118.73 3f72 h LYS 82 Ca 0.09 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.85 3f72 h LYS 82 Cb 0.36 -0.07 0.00 0.00 0.08 0.00 0.00 32.23 32.60 3f72 h LYS 82 CO -0.24 0.20 0.00 1.04 -0.57 0.00 0.00 179.45 179.87 3f72 n GLN 83 N -4.64 2.45 -0.98 3.15 1.13 -1.08 -4.94 117.38 112.48 3f72 n GLN 83 Ca 0.28 -2.18 0.00 0.00 -1.94 0.00 0.00 57.00 53.16 3f72 n GLN 83 Cb 1.02 -1.50 0.00 0.00 0.11 0.00 0.00 30.24 29.86 3f72 n GLN 83 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 3f72 n GLY 84 N 1.47 0.47 0.23 1.08 0.00 0.52 -4.87 105.19 104.09 3f72 n GLY 84 Ca 0.18 0.00 0.05 0.00 0.00 0.00 0.00 46.02 46.25 3f72 n GLY 84 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 3f72 h VAL 85 N 0.00 1.12 -3.95 1.61 2.07 -1.50 -3.34 116.25 112.26 3f72 h VAL 85 Ca 0.00 -0.56 -0.34 0.00 0.82 0.00 0.00 66.70 66.61 3f72 h VAL 85 Cb 0.17 1.24 -0.28 0.00 -1.52 0.00 0.00 31.29 30.90 3f72 h VAL 85 CO 0.00 0.17 -0.76 0.68 0.02 0.00 0.00 177.57 177.68 3f72 s VAL 86 N -4.74 0.53 0.41 2.57 -7.23 -1.21 0.10 120.40 110.83 3f72 s VAL 86 Ca -0.05 -0.35 0.07 0.00 -1.81 0.00 0.00 61.98 59.85 3f72 s VAL 86 Cb 0.16 -0.46 -0.07 0.00 0.56 0.00 0.00 36.38 36.57 3f72 s VAL 86 CO 0.70 0.11 0.06 0.21 -0.31 0.00 0.00 175.10 175.87 3f72 s ASN 87 N -0.27 4.05 0.39 4.85 2.47 -0.26 -4.25 114.94 121.92 3f72 s ASN 87 Ca 0.02 -1.27 0.04 0.00 0.42 0.00 0.00 52.86 52.06 3f72 s ASN 87 Cb -0.03 -0.43 -0.03 0.00 -1.45 0.00 0.00 41.25 39.31 3f72 s ASN 87 CO -0.00 -0.47 0.11 0.72 -3.72 0.00 0.00 177.10 173.73 3f72 s PHE 88 N -2.67 1.82 0.00 0.43 -0.71 -1.26 0.15 117.98 115.73 3f72 s PHE 88 Ca 0.37 -1.20 0.00 0.00 -1.04 0.00 0.00 56.93 55.06 3f72 s PHE 88 Cb 0.08 -1.19 0.00 0.00 -1.21 0.00 0.00 43.02 40.70 3f72 s PHE 88 CO 0.19 -0.21 0.17 2.89 -1.34 0.00 0.00 175.22 176.92 3f72 n ARG 89 N -0.86 0.00 -1.53 1.99 1.85 -1.26 -4.95 116.66 111.90 3f72 n ARG 89 Ca -0.06 -0.17 -0.00 0.00 -1.00 0.00 0.00 57.85 56.62 3f72 n ARG 89 Cb 0.65 -0.34 0.00 0.00 -1.05 0.00 0.00 32.46 31.73 3f72 n ARG 89 CO 0.00 0.00 0.00 1.28 -0.01 0.00 0.00 177.63 178.90 3f72 n LEU 96 N 0.00 -2.13 -4.83 2.89 4.77 -1.26 -5.12 117.00 111.31 3f72 n LEU 96 Ca 0.00 0.02 -0.33 0.00 -0.03 0.00 0.00 56.01 55.67 3f72 n LEU 96 Cb 0.38 -1.05 -0.06 0.00 -2.33 0.00 0.00 43.42 40.35 3f72 n LEU 96 CO 0.00 -0.06 0.56 -0.31 -1.33 0.00 0.00 177.39 176.25 3f72 s TYR 97 N -0.60 3.35 0.28 -1.77 2.02 0.23 -4.77 117.35 116.09 3f72 s TYR 97 Ca 0.00 1.43 -0.11 0.00 -0.37 0.00 0.00 57.07 58.03 3f72 s TYR 97 Cb -0.00 -2.71 0.00 0.00 -0.40 0.00 0.00 41.96 38.85 3f72 s TYR 97 CO 0.02 -0.05 0.51 -1.54 -1.57 0.00 0.00 175.55 172.92 3f72 s SER 98 N -2.30 0.13 0.34 2.29 1.04 0.40 -0.82 113.70 114.78 3f72 s SER 98 Ca 0.59 -1.07 -0.28 0.00 0.48 0.00 0.00 55.95 55.67 3f72 s SER 98 Cb -0.10 0.63 -0.09 0.00 0.10 0.00 0.00 66.02 66.56 3f72 s SER 98 CO 0.16 -1.23 1.18 -0.76 0.98 0.00 0.00 173.24 173.58 3f72 s LEU 99 N -3.07 4.39 0.00 2.42 1.43 -1.26 -1.11 118.68 121.48 3f72 s LEU 99 Ca 0.23 2.42 0.10 0.00 -1.03 0.00 0.00 54.13 55.85 3f72 s LEU 99 Cb -0.01 -3.77 0.59 0.00 0.03 0.00 0.00 46.19 43.03 3f72 s LEU 99 CO 0.12 -0.44 1.22 0.61 0.23 0.00 0.00 176.35 178.08 3f72 n GLY 100 N 0.87 -0.80 0.00 -3.19 0.00 0.28 -4.33 105.19 98.02 3f72 n GLY 100 Ca 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 46.02 45.97 3f72 n GLY 100 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3f72 n GLY 101 N 0.41 3.02 0.11 -0.02 0.00 -1.26 -4.88 105.19 102.57 3f72 n GLY 101 Ca 0.07 -0.65 0.10 0.00 0.00 0.00 0.00 46.02 45.54 3f72 n GLY 101 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 3f72 n GLU 102 N -0.85 0.13 0.09 1.61 4.07 -1.26 -2.05 120.64 122.37 3f72 n GLU 102 Ca 0.00 0.48 -0.07 0.00 -0.06 0.00 0.00 57.16 57.51 3f72 n GLU 102 Cb 0.00 -1.81 0.00 0.00 -0.06 0.00 0.00 31.44 29.57 3f72 n GLU 102 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 3f72 h ALA 103 N 2.18 0.56 -0.86 4.31 0.00 -1.99 -2.59 119.26 120.88 3f72 h ALA 103 Ca 0.00 -0.73 -0.02 0.00 0.00 0.00 0.00 54.91 54.16 3f72 h ALA 103 Cb 0.19 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 17.85 3f72 h ALA 103 CO 0.00 0.95 0.47 0.82 0.00 0.00 0.00 179.25 181.50 3f72 h ILE 104 N 0.07 1.25 0.29 0.00 2.04 -1.79 0.28 117.51 119.65 3f72 h ILE 104 Ca -0.03 -0.62 -0.01 0.00 1.00 0.00 0.00 64.86 65.19 3f72 h ILE 104 Cb 1.49 0.08 0.00 0.00 -0.74 0.00 0.00 36.82 37.65 3f72 h ILE 104 CO 0.12 0.28 -0.14 0.03 0.00 0.00 0.00 178.15 178.45 3f72 h ARG 105 N 1.21 -0.37 -0.98 2.37 3.08 -1.54 -1.99 114.38 116.15 3f72 h ARG 105 Ca 0.30 0.03 0.13 0.00 0.07 0.00 0.00 59.98 60.51 3f72 h ARG 105 Cb 0.02 0.08 -0.14 0.00 0.08 0.00 0.00 29.97 30.02 3f72 h ARG 105 CO -0.05 -0.03 -0.45 1.04 -1.07 0.00 0.00 179.97 179.41 3f72 n GLN 106 N -5.09 -0.30 -0.21 0.04 6.02 -0.99 -0.16 117.38 116.69 3f72 n GLN 106 Ca -0.09 1.50 0.01 0.00 -0.01 0.00 0.00 57.00 58.41 3f72 n GLN 106 Cb 0.27 -2.22 0.12 0.00 1.02 0.00 0.00 30.24 29.42 3f72 n GLN 106 CO 0.00 0.00 0.00 0.82 -1.01 0.00 0.00 177.06 176.87 3f72 h ILE 107 N 0.00 0.56 -0.47 5.09 2.04 -0.30 1.27 117.51 125.70 3f72 h ILE 107 Ca 0.28 -0.07 -0.12 0.00 1.00 0.00 0.00 64.86 65.95 3f72 h ILE 107 Cb 0.52 0.34 -0.02 0.00 -0.74 0.00 0.00 36.82 36.93 3f72 h ILE 107 CO -0.96 0.04 -0.18 -0.03 0.00 0.00 0.00 178.15 177.02 3f72 h MET 108 N 0.19 0.93 0.06 2.37 4.05 0.14 -1.83 114.93 120.85 3f72 h MET 108 Ca 0.33 -0.37 -0.27 0.00 -0.28 0.00 0.00 59.70 59.12 3f72 h MET 108 Cb 0.53 -0.05 0.02 0.00 -0.80 0.00 0.00 31.60 31.30 3f72 h MET 108 CO -0.47 1.02 -1.11 0.52 0.23 0.00 0.00 176.91 177.10 3f72 h MET 109 N 0.81 0.53 -0.43 0.39 2.86 0.15 -2.28 114.93 116.96 3f72 h MET 109 Ca 0.12 -0.65 0.02 0.00 -2.06 0.00 0.00 59.70 57.12 3f72 h MET 109 Cb 0.73 0.21 -0.02 0.00 0.06 0.00 0.00 31.60 32.57 3f72 h MET 109 CO 0.06 1.27 0.29 0.82 1.06 0.00 0.00 176.91 180.40 3f72 h ILE 110 N 0.26 1.06 0.06 -1.22 1.08 0.17 -2.60 117.51 116.32 3f72 h ILE 110 Ca -0.14 -0.18 -0.14 0.00 -0.39 0.00 0.00 64.86 64.02 3f72 h ILE 110 Cb 1.78 0.50 -0.00 0.00 -3.07 0.00 0.00 36.82 36.03 3f72 h ILE 110 CO 0.20 0.09 -0.68 0.00 -0.69 0.00 0.00 178.15 177.08 3f72 h ALA 111 N 1.74 0.05 -0.62 1.87 0.00 -1.05 -2.81 119.26 118.45 3f72 h ALA 111 Ca 0.17 -0.77 0.09 0.00 0.00 0.00 0.00 54.91 54.40 3f72 h ALA 111 Cb 0.05 0.23 -0.11 0.00 0.00 0.00 0.00 17.79 17.96 3f72 h ALA 111 CO -0.04 0.36 -0.43 -0.07 0.00 0.00 0.00 179.25 179.07 3f72 h LEU 112 N -0.70 -1.50 -0.80 0.00 3.38 -1.45 -3.18 115.31 111.05 3f72 h LEU 112 Ca -0.15 0.25 0.10 0.00 0.09 0.00 0.00 57.88 58.17 3f72 h LEU 112 Cb 1.36 0.69 -0.12 0.00 0.09 0.00 0.00 40.66 42.68 3f72 h LEU 112 CO 0.02 -0.33 -0.50 0.00 0.09 0.00 0.00 178.44 177.73 3f72 h ALA 113 N 0.68 -0.35 -2.33 1.53 0.00 -1.41 -3.40 119.26 113.97 3f72 h ALA 113 Ca 0.19 0.14 -0.58 0.00 0.00 0.00 0.00 54.91 54.66 3f72 h ALA 113 Cb 0.56 1.14 0.08 0.00 0.00 0.00 0.00 17.79 19.57 3f72 h ALA 113 CO -0.72 -0.86 0.68 1.58 0.00 0.00 0.00 179.25 179.93 3f72 n HIS 114 N -5.36 2.22 -0.06 0.00 -0.00 -1.07 -5.13 115.22 105.83 3f72 n HIS 114 Ca 0.03 0.38 0.00 0.00 -0.00 0.00 0.00 57.72 58.13 3f72 n HIS 114 Cb 0.33 -2.49 0.00 0.00 -0.00 0.00 0.00 29.99 27.83 3f72 n HIS 114 CO 0.00 0.00 0.00 0.36 -0.00 0.00 0.00 176.34 176.70