#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mlf n LEU -6 N 0.00 0.00 -4.24 1.20 0.00 -1.26 -4.97 117.00 107.73 3mlf n LEU -6 Ca 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 56.01 55.74 3mlf n LEU -6 Cb 0.00 0.21 -0.15 0.00 0.00 0.00 0.00 43.42 43.48 3mlf n LEU -6 CO 0.00 0.21 -0.53 -0.31 0.00 0.00 0.00 177.39 176.76 3mlf s TYR -5 N -2.58 1.86 -0.18 1.96 2.02 -1.26 -5.11 117.35 114.05 3mlf s TYR -5 Ca -0.06 -0.36 -0.19 0.00 -0.37 0.00 0.00 57.07 56.08 3mlf s TYR -5 Cb 0.06 -1.16 -0.03 0.00 -0.40 0.00 0.00 41.96 40.43 3mlf s TYR -5 CO 0.57 0.03 0.56 0.12 -1.57 0.00 0.00 175.55 175.26 3mlf s PHE -4 N -0.63 3.40 -0.30 2.71 5.36 -1.26 -5.03 117.98 122.22 3mlf s PHE -4 Ca 0.08 0.86 -0.23 0.00 -0.96 0.00 0.00 56.93 56.68 3mlf s PHE -4 Cb -0.08 -2.71 -0.00 0.00 -0.34 0.00 0.00 43.02 39.88 3mlf s PHE -4 CO 0.00 -0.09 0.77 -0.65 -1.46 0.00 0.00 175.22 173.79 3mlf s GLN -3 N 1.60 3.96 0.00 10.12 -0.21 -1.26 -5.03 119.66 128.84 3mlf s GLN -3 Ca 0.27 0.56 0.00 0.00 0.02 0.00 0.00 55.36 56.21 3mlf s GLN -3 Cb -0.16 -3.73 0.00 0.00 1.00 0.00 0.00 33.01 30.13 3mlf s GLN -3 CO 0.10 -0.66 0.00 0.43 -2.12 0.00 0.00 175.29 173.04 3mlf n SER -2 N 6.16 0.00 0.00 5.90 7.64 -1.26 -5.04 113.62 127.03 3mlf n SER -2 Ca 0.03 -0.89 0.00 0.00 1.01 0.00 0.00 58.87 59.02 3mlf n SER -2 Cb 0.48 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.68 3mlf n SER -2 CO 0.00 0.00 0.00 0.59 -3.01 0.00 0.00 175.04 172.62 3mlf n ASN -1 N -2.66 0.80 0.00 6.43 4.13 -1.26 -5.23 115.26 117.47 3mlf n ASN -1 Ca 0.00 -1.27 0.00 0.00 1.68 0.00 0.00 54.58 54.99 3mlf n ASN -1 Cb 0.00 0.00 0.00 0.00 -1.54 0.00 0.00 39.78 38.24 3mlf n ASN -1 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 3mlf n ALA 0 N -0.14 0.00 -3.57 5.41 0.00 -1.26 -5.24 120.51 115.72 3mlf n ALA 0 Ca 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 53.44 53.29 3mlf n ALA 0 Cb 0.25 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.64 3mlf n ALA 0 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 3mlf s LYS 2 N 4.32 0.87 0.71 0.00 -0.14 -0.61 -4.93 119.74 119.97 3mlf s LYS 2 Ca 0.00 0.44 -0.06 0.00 -1.36 0.00 0.00 55.97 54.99 3mlf s LYS 2 Cb 0.00 0.42 0.08 0.00 -1.68 0.00 0.00 37.83 36.64 3mlf s LYS 2 CO 0.00 -0.23 1.01 0.95 -0.76 0.00 0.00 175.35 176.32 3mlf s THR 3 N -0.69 2.28 0.16 2.17 -4.23 -1.26 0.72 115.64 114.79 3mlf s THR 3 Ca -0.06 -0.33 -0.13 0.00 -1.18 0.00 0.00 61.69 59.99 3mlf s THR 3 Cb -0.02 -2.95 0.05 0.00 1.34 0.00 0.00 72.50 70.93 3mlf s THR 3 CO 0.05 0.00 1.74 -0.07 -0.54 0.00 0.00 174.62 175.80 3mlf h LEU 4 N -0.60 0.72 -0.33 4.79 3.38 -1.92 -1.00 115.31 120.35 3mlf h LEU 4 Ca -0.43 -0.14 -0.02 0.00 0.09 0.00 0.00 57.88 57.38 3mlf h LEU 4 Cb 1.30 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 41.85 3mlf h LEU 4 CO 0.55 0.66 0.13 0.50 0.09 0.00 0.00 178.44 180.37 3mlf h LYS 5 N 0.73 0.50 -0.75 1.13 3.64 -1.93 -1.64 116.57 118.24 3mlf h LYS 5 Ca 0.18 -0.09 0.07 0.00 -1.27 0.00 0.00 60.65 59.54 3mlf h LYS 5 Cb 0.14 -0.08 -0.05 0.00 -0.41 0.00 0.00 32.23 31.84 3mlf h LYS 5 CO -0.02 0.50 0.49 0.93 -2.27 0.00 0.00 179.45 179.08 3mlf h GLU 6 N 0.39 0.76 -0.46 1.90 5.08 -1.85 0.14 114.58 120.54 3mlf h GLU 6 Ca 0.11 -0.05 -0.00 0.00 -1.00 0.00 0.00 59.36 58.42 3mlf h GLU 6 Cb 0.19 -0.17 -0.02 0.00 0.50 0.00 0.00 28.75 29.24 3mlf h GLU 6 CO -0.01 0.50 0.27 -0.07 -1.00 0.00 0.00 179.01 178.71 3mlf h LEU 7 N 0.79 0.57 -0.20 1.33 3.38 -0.28 0.25 115.31 121.14 3mlf h LEU 7 Ca 0.32 -0.07 -0.02 0.00 0.09 0.00 0.00 57.88 58.21 3mlf h LEU 7 Cb 0.26 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 40.86 3mlf h LEU 7 CO -0.11 0.47 0.06 -0.09 0.09 0.00 0.00 178.44 178.86 3mlf h ARG 8 N 0.61 0.31 0.00 1.13 2.43 -0.51 -3.21 114.38 115.15 3mlf h ARG 8 Ca 0.17 -0.07 -0.10 0.00 -0.81 0.00 0.00 59.98 59.17 3mlf h ARG 8 Cb 0.02 -0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 29.51 3mlf h ARG 8 CO -0.03 0.41 -0.49 1.79 -1.51 0.00 0.00 179.97 180.14 3mlf h THR 9 N 0.15 1.07 -0.43 0.20 1.35 -0.52 -2.40 112.91 112.33 3mlf h THR 9 Ca 0.06 -1.85 0.10 0.00 -0.55 0.00 0.00 66.41 64.17 3mlf h THR 9 Cb 0.22 2.09 -0.02 0.00 -1.73 0.00 0.00 68.15 68.71 3mlf h THR 9 CO -0.00 0.48 0.30 0.44 -0.25 0.00 0.00 175.52 176.49 3mlf h ASP 10 N 0.00 0.11 -0.13 5.36 5.19 -0.50 -1.93 116.42 124.52 3mlf h ASP 10 Ca -0.00 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.41 3mlf h ASP 10 Cb 1.05 -0.02 0.00 0.00 0.18 0.00 0.00 39.33 40.54 3mlf h ASP 10 CO 0.06 0.07 0.00 -1.22 -3.12 0.00 0.00 179.24 175.03 3mlf n TYR 11 N -4.44 0.16 -3.18 4.55 4.02 -1.07 -5.00 117.16 112.20 3mlf n TYR 11 Ca 0.07 -0.13 -0.15 0.00 -0.01 0.00 0.00 57.90 57.68 3mlf n TYR 11 Cb 0.42 -0.01 0.05 0.00 -0.02 0.00 0.00 39.34 39.79 3mlf n TYR 11 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 3mlf n GLY 12 N 0.83 0.02 3.93 2.72 0.00 -0.73 -5.05 105.19 106.92 3mlf n GLY 12 Ca 0.10 -0.10 -0.26 0.00 0.00 0.00 0.00 46.02 45.76 3mlf n GLY 12 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3mlf s LEU 13 N -4.93 4.20 0.38 0.99 1.43 -1.01 -5.03 118.68 114.72 3mlf s LEU 13 Ca 0.37 0.38 0.00 0.00 -1.03 0.00 0.00 54.13 53.85 3mlf s LEU 13 Cb -0.16 -3.17 -0.03 0.00 0.03 0.00 0.00 46.19 42.87 3mlf s LEU 13 CO 0.45 -0.08 0.59 0.42 0.23 0.00 0.00 176.35 177.97 3mlf s THR 14 N -1.94 4.80 0.31 5.49 -4.23 -1.26 -4.56 115.64 114.25 3mlf s THR 14 Ca 0.38 -0.44 0.07 0.00 -1.18 0.00 0.00 61.69 60.52 3mlf s THR 14 Cb -0.11 -3.76 0.31 0.00 1.34 0.00 0.00 72.50 70.28 3mlf s THR 14 CO 0.30 -0.51 1.79 1.56 -0.54 0.00 0.00 174.62 177.21 3mlf h GLN 15 N 0.63 0.72 -0.44 3.99 4.20 -1.98 -0.82 115.11 121.41 3mlf h GLN 15 Ca -0.49 -0.04 -0.00 0.00 0.06 0.00 0.00 58.65 58.18 3mlf h GLN 15 Cb 1.23 -0.16 -0.02 0.00 0.30 0.00 0.00 27.48 28.82 3mlf h GLN 15 CO 0.60 0.48 0.27 -0.22 -0.67 0.00 0.00 178.83 179.28 3mlf h LYS 16 N 0.74 0.60 -0.31 1.46 1.63 -1.94 0.31 116.57 119.06 3mlf h LYS 16 Ca 0.57 -0.05 -0.01 0.00 -0.85 0.00 0.00 60.65 60.30 3mlf h LYS 16 Cb 0.91 -0.13 -0.01 0.00 -0.60 0.00 0.00 32.23 32.40 3mlf h LYS 16 CO -0.36 0.44 0.15 0.93 -3.45 0.00 0.00 179.45 177.16 3mlf h GLU 17 N 0.58 0.45 -0.60 1.90 5.08 -1.58 0.13 114.58 120.54 3mlf h GLU 17 Ca 0.16 -0.07 -0.09 0.00 -1.00 0.00 0.00 59.36 58.36 3mlf h GLU 17 Cb -0.00 -0.08 -0.02 0.00 0.50 0.00 0.00 28.75 29.14 3mlf h GLU 17 CO -0.03 0.42 0.03 1.25 -1.00 0.00 0.00 179.01 179.68 3mlf h LEU 18 N 0.36 1.00 0.14 1.33 5.85 -1.14 0.90 115.31 123.76 3mlf h LEU 18 Ca 0.11 -0.26 0.01 0.00 0.84 0.00 0.00 57.88 58.57 3mlf h LEU 18 Cb 0.13 -0.27 -0.04 0.00 0.37 0.00 0.00 40.66 40.85 3mlf h LEU 18 CO -0.01 1.03 -0.43 1.23 -0.34 0.00 0.00 178.44 179.92 3mlf h GLY 19 N 1.01 -1.18 0.53 3.75 0.00 -0.37 -0.61 103.07 106.21 3mlf h GLY 19 Ca 0.18 0.61 0.08 0.00 0.00 0.00 0.00 47.33 48.20 3mlf h GLY 19 CO 0.02 -0.31 0.38 -0.55 0.00 0.00 0.00 176.54 176.08 3mlf h ASP 20 N -0.64 0.52 -0.80 0.19 3.32 -0.56 0.28 116.42 118.72 3mlf h ASP 20 Ca -0.01 0.05 0.00 0.00 0.02 0.00 0.00 57.03 57.09 3mlf h ASP 20 Cb 0.63 -0.04 -0.04 0.00 0.22 0.00 0.00 39.33 40.10 3mlf h ASP 20 CO -0.21 0.31 0.51 0.25 -1.72 0.00 0.00 179.24 178.38 3mlf h LEU 21 N 0.65 0.95 -2.48 1.55 5.85 -0.63 -2.35 115.31 118.85 3mlf h LEU 21 Ca 0.34 -0.04 0.00 0.00 0.84 0.00 0.00 57.88 59.02 3mlf h LEU 21 Cb 0.32 -0.24 0.00 0.00 0.37 0.00 0.00 40.66 41.11 3mlf h LEU 21 CO -0.24 0.71 0.00 0.49 -0.34 0.00 0.00 178.44 179.06 3mlf n PHE 22 N -4.39 0.62 -3.88 1.25 3.72 -0.25 -4.96 117.46 109.56 3mlf n PHE 22 Ca 0.09 -0.35 -0.27 0.00 -0.05 0.00 0.00 57.45 56.87 3mlf n PHE 22 Cb 0.05 -0.00 0.02 0.00 -0.94 0.00 0.00 39.48 38.60 3mlf n PHE 22 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 176.76 178.34 3mlf n LYS 23 N 1.37 -4.79 -4.29 -1.08 5.02 0.86 -5.00 118.16 110.25 3mlf n LYS 23 Ca 0.19 0.56 -0.15 0.00 -2.02 0.00 0.00 58.31 56.88 3mlf n LYS 23 Cb 0.57 -5.21 -0.10 0.00 -0.02 0.00 0.00 35.03 30.26 3mlf n LYS 23 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 3mlf s VAL 24 N -3.51 0.75 0.64 -0.18 -7.23 -0.92 -5.04 120.40 104.89 3mlf s VAL 24 Ca 0.36 -2.00 -0.13 0.00 -1.81 0.00 0.00 61.98 58.41 3mlf s VAL 24 Cb -0.19 -2.34 -0.02 0.00 0.56 0.00 0.00 36.38 34.39 3mlf s VAL 24 CO 0.84 -0.29 1.05 -0.94 -0.31 0.00 0.00 175.10 175.45 3mlf s SER 25 N -3.25 5.76 0.30 4.85 1.04 -1.26 -4.03 113.70 117.10 3mlf s SER 25 Ca 0.29 1.63 0.04 0.00 0.48 0.00 0.00 55.95 58.40 3mlf s SER 25 Cb 0.06 -2.50 0.69 0.00 0.10 0.00 0.00 66.02 64.37 3mlf s SER 25 CO 0.08 -1.18 1.79 0.28 0.98 0.00 0.00 173.24 175.18 3mlf h SER 26 N -0.17 0.79 -0.21 7.02 0.02 -1.90 -1.98 113.55 117.14 3mlf h SER 26 Ca -0.45 0.09 0.05 0.00 -0.84 0.00 0.00 61.79 60.64 3mlf h SER 26 Cb 1.21 -0.06 -0.05 0.00 0.14 0.00 0.00 62.40 63.64 3mlf h SER 26 CO 0.58 0.31 -0.14 -0.09 -1.14 0.00 0.00 176.83 176.36 3mlf h ARG 27 N 0.80 -0.12 -0.69 3.45 9.65 -1.94 0.10 114.38 125.63 3mlf h ARG 27 Ca 0.56 0.01 0.06 0.00 -1.10 0.00 0.00 59.98 59.51 3mlf h ARG 27 Cb 0.80 0.03 -0.06 0.00 -1.39 0.00 0.00 29.97 29.36 3mlf h ARG 27 CO -0.36 -0.08 0.39 1.15 2.80 0.00 0.00 179.97 183.86 3mlf h THR 28 N -0.13 0.97 0.54 0.20 2.02 -1.74 0.56 112.91 115.33 3mlf h THR 28 Ca 0.12 -0.24 -0.02 0.00 0.77 0.00 0.00 66.41 67.04 3mlf h THR 28 Cb 0.31 0.20 -0.02 0.00 -1.74 0.00 0.00 68.15 66.89 3mlf h THR 28 CO -0.28 0.13 -0.49 0.40 0.37 0.00 0.00 175.52 175.64 3mlf h ILE 29 N 0.71 0.03 -0.70 3.11 1.08 -1.10 -2.94 117.51 117.70 3mlf h ILE 29 Ca 0.31 0.00 0.09 0.00 -0.39 0.00 0.00 64.86 64.87 3mlf h ILE 29 Cb 0.20 0.03 -0.07 0.00 -3.07 0.00 0.00 36.82 33.91 3mlf h ILE 29 CO -0.19 0.00 0.34 -0.61 -0.69 0.00 0.00 178.15 177.01 3mlf h GLN 30 N -1.02 0.57 -1.10 2.37 5.75 0.14 -0.50 115.11 121.31 3mlf h GLN 30 Ca -0.07 -0.03 0.00 0.00 -0.15 0.00 0.00 58.65 58.40 3mlf h GLN 30 Cb 0.88 -0.13 0.00 0.00 1.07 0.00 0.00 27.48 29.30 3mlf h GLN 30 CO -0.04 0.37 0.00 0.09 -2.65 0.00 0.00 178.83 176.61 3mlf n ASN 31 N -4.87 0.00 0.00 -0.69 5.03 0.19 -1.64 115.26 113.27 3mlf n ASN 31 Ca 0.11 0.00 0.00 0.00 0.87 0.00 0.00 54.58 55.56 3mlf n ASN 31 Cb 0.27 0.00 0.00 0.00 -1.02 0.00 0.00 39.78 39.03 3mlf n ASN 31 CO 0.00 0.00 0.00 -0.62 -1.83 0.00 0.00 177.26 174.81 3mlf n GLU 33 N 0.74 0.00 0.25 3.52 1.02 -0.20 -1.23 120.64 124.73 3mlf n GLU 33 Ca 0.00 0.00 -0.13 0.00 -0.02 0.00 0.00 57.16 57.01 3mlf n GLU 33 Cb 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 31.44 31.35 3mlf n GLU 33 CO 0.00 0.00 0.00 -0.22 1.18 0.00 0.00 177.13 178.09 3mlf h LYS 34 N 0.00 -0.63 -2.99 3.49 3.64 -1.57 -3.45 116.57 115.06 3mlf h LYS 34 Ca 0.00 0.04 -0.36 0.00 -1.27 0.00 0.00 60.65 59.06 3mlf h LYS 34 Cb 0.00 0.14 -0.38 0.00 -0.41 0.00 0.00 32.23 31.58 3mlf h LYS 34 CO 0.00 -0.33 -0.69 0.34 -2.27 0.00 0.00 179.45 176.50 3mlf s ASP 35 N -4.81 1.43 -0.09 4.20 2.15 -0.37 -1.70 116.67 117.48 3mlf s ASP 35 Ca -0.13 -0.11 0.14 0.00 0.43 0.00 0.00 52.55 52.88 3mlf s ASP 35 Cb 0.02 0.07 0.45 0.00 -0.30 0.00 0.00 42.92 43.16 3mlf s ASP 35 CO 0.45 -0.29 1.37 -1.54 -0.17 0.00 0.00 175.17 174.99 3mlf n SER 36 N 5.31 3.57 -0.09 -0.34 3.41 -0.20 -4.59 113.62 120.69 3mlf n SER 36 Ca -0.05 -2.50 0.24 0.00 -0.26 0.00 0.00 58.87 56.29 3mlf n SER 36 Cb 0.50 -0.41 0.70 0.00 -0.26 0.00 0.00 64.21 64.74 3mlf n SER 36 CO 0.00 0.00 0.00 0.74 -0.16 0.00 0.00 175.04 175.62 3mlf h THR 37 N 2.15 0.65 0.00 6.66 2.02 -1.90 -2.43 112.91 120.07 3mlf h THR 37 Ca 0.00 -0.00 -0.01 0.00 0.77 0.00 0.00 66.41 67.17 3mlf h THR 37 Cb 1.13 0.64 -0.01 0.00 -1.74 0.00 0.00 68.15 68.17 3mlf h THR 37 CO 0.13 0.00 -0.26 0.59 0.37 0.00 0.00 175.52 176.35 3mlf n ASN 38 N -4.33 1.96 -4.69 4.18 4.13 -1.26 -4.97 115.26 110.28 3mlf n ASN 38 Ca 0.14 -3.36 -0.44 0.00 1.68 0.00 0.00 54.58 52.60 3mlf n ASN 38 Cb 0.78 -0.46 -0.03 0.00 -1.54 0.00 0.00 39.78 38.53 3mlf n ASN 38 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 3mlf n ILE 39 N -1.20 0.73 -2.52 2.41 3.06 -0.91 -4.95 119.36 115.98 3mlf n ILE 39 Ca 0.16 -0.18 -0.38 0.00 -2.50 0.00 0.00 62.75 59.85 3mlf n ILE 39 Cb 0.68 -1.62 -0.04 0.00 0.54 0.00 0.00 39.64 39.19 3mlf n ILE 39 CO 0.00 0.00 0.00 -0.54 -2.50 0.00 0.00 176.55 173.51 3mlf s LYS 40 N -0.09 4.33 0.30 9.51 1.02 -1.26 -4.93 119.74 128.62 3mlf s LYS 40 Ca 0.70 1.61 0.01 0.00 0.02 0.00 0.00 55.97 58.31 3mlf s LYS 40 Cb -0.61 -2.78 0.46 0.00 -0.52 0.00 0.00 37.83 34.38 3mlf s LYS 40 CO 0.46 -0.01 1.83 0.22 -0.92 0.00 0.00 175.35 176.93 3mlf h ASP 41 N 2.97 0.67 -0.98 2.83 3.58 -1.98 -1.92 116.42 121.59 3mlf h ASP 41 Ca -0.48 -0.13 0.22 0.00 0.42 0.00 0.00 57.03 57.07 3mlf h ASP 41 Cb 1.21 -0.18 -0.12 0.00 1.72 0.00 0.00 39.33 41.97 3mlf h ASP 41 CO 0.64 0.70 0.56 0.77 -2.88 0.00 0.00 179.24 179.02 3mlf h SER 42 N 0.69 0.64 0.31 2.28 4.64 -2.00 0.15 113.55 120.27 3mlf h SER 42 Ca 0.15 0.13 -0.33 0.00 -0.47 0.00 0.00 61.79 61.26 3mlf h SER 42 Cb 0.33 0.03 0.03 0.00 -0.31 0.00 0.00 62.40 62.48 3mlf h SER 42 CO 0.01 0.14 -1.47 0.25 -0.87 0.00 0.00 176.83 174.89 3mlf h LEU 43 N 0.61 0.77 -1.04 5.97 5.85 -1.79 -3.21 115.31 122.48 3mlf h LEU 43 Ca 0.60 -0.84 0.04 0.00 0.84 0.00 0.00 57.88 58.51 3mlf h LEU 43 Cb 1.07 -0.25 -0.06 0.00 0.37 0.00 0.00 40.66 41.79 3mlf h LEU 43 CO -0.45 1.67 0.64 0.25 -0.34 0.00 0.00 178.44 180.21 3mlf h LEU 44 N 0.13 1.07 -1.23 2.25 5.85 -0.62 -1.05 115.31 121.71 3mlf h LEU 44 Ca -0.25 -0.01 -0.03 0.00 0.84 0.00 0.00 57.88 58.43 3mlf h LEU 44 Cb 2.14 -0.24 -0.02 0.00 0.37 0.00 0.00 40.66 42.90 3mlf h LEU 44 CO 0.26 0.73 0.15 0.28 -0.34 0.00 0.00 178.44 179.52 3mlf h SER 45 N 1.24 0.62 -0.33 1.25 0.02 -0.80 -1.30 113.55 114.25 3mlf h SER 45 Ca 0.39 -0.08 -0.10 0.00 -0.84 0.00 0.00 61.79 61.16 3mlf h SER 45 Cb 0.01 -0.16 -0.02 0.00 0.14 0.00 0.00 62.40 62.38 3mlf h SER 45 CO -0.12 0.59 -0.16 0.11 -1.14 0.00 0.00 176.83 176.11 3mlf h LYS 46 N 0.67 0.79 -0.72 3.45 1.57 -1.21 -1.66 116.57 119.46 3mlf h LYS 46 Ca 0.16 -0.29 0.00 0.00 -1.87 0.00 0.00 60.65 58.65 3mlf h LYS 46 Cb 0.19 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 32.45 3mlf h LYS 46 CO -0.01 0.90 0.00 0.66 -0.57 0.00 0.00 179.45 180.43 3mlf n TYR 47 N -4.14 0.00 0.00 -1.35 4.02 -0.49 -1.27 117.16 113.93 3mlf n TYR 47 Ca 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.90 3mlf n TYR 47 Cb 0.40 -0.04 0.00 0.00 -0.02 0.00 0.00 39.34 39.68 3mlf n TYR 47 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 176.86 176.30 3mlf n SER 49 N 0.66 0.00 -0.29 7.72 2.88 -0.63 -2.72 113.62 121.24 3mlf n SER 49 Ca 0.00 0.00 0.17 0.00 -1.33 0.00 0.00 58.87 57.71 3mlf n SER 49 Cb 0.00 0.00 0.44 0.00 -0.75 0.00 0.00 64.21 63.90 3mlf n SER 49 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 3mlf h ALA 50 N 0.00 2.02 -0.27 -1.46 0.00 -1.43 -2.58 119.26 115.55 3mlf h ALA 50 Ca 0.00 0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.95 3mlf h ALA 50 Cb 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.75 3mlf h ALA 50 CO 0.00 -0.35 0.00 1.19 0.00 0.00 0.00 179.25 180.09 3mlf n PHE 51 N -4.61 0.36 -3.96 0.00 3.72 -1.10 -5.01 117.46 106.86 3mlf n PHE 51 Ca 0.21 -0.46 -0.27 0.00 -0.05 0.00 0.00 57.45 56.89 3mlf n PHE 51 Cb 0.67 -0.03 -0.01 0.00 -0.94 0.00 0.00 39.48 39.18 3mlf n PHE 51 CO 0.00 0.00 0.00 -1.71 -0.05 0.00 0.00 176.76 175.00 3mlf n ASN 52 N 0.38 -1.34 -4.47 4.37 5.15 -0.97 -4.97 115.26 113.41 3mlf n ASN 52 Ca 0.09 -0.96 -0.31 0.00 -0.60 0.00 0.00 54.58 52.80 3mlf n ASN 52 Cb 0.39 -3.22 -0.13 0.00 -0.53 0.00 0.00 39.78 36.29 3mlf n ASN 52 CO 0.00 0.00 0.00 0.68 1.40 0.00 0.00 177.26 179.34 3mlf s VAL 53 N -3.75 2.89 0.92 3.44 -7.23 -1.26 -5.03 120.40 110.39 3mlf s VAL 53 Ca 0.19 -1.07 -0.12 0.00 -1.81 0.00 0.00 61.98 59.17 3mlf s VAL 53 Cb -0.10 -2.21 0.14 0.00 0.56 0.00 0.00 36.38 34.78 3mlf s VAL 53 CO 0.88 0.39 1.09 -0.54 -0.31 0.00 0.00 175.10 176.61 3mlf s LYS 54 N -1.31 1.04 0.09 4.82 -0.14 -1.26 -4.68 119.74 118.30 3mlf s LYS 54 Ca 0.14 0.76 -0.18 0.00 -1.36 0.00 0.00 55.97 55.33 3mlf s LYS 54 Cb -0.11 -1.79 -0.08 0.00 -1.68 0.00 0.00 37.83 34.18 3mlf s LYS 54 CO 0.05 -2.38 1.51 -0.92 -0.76 0.00 0.00 175.35 172.85 3mlf h TYR 55 N -1.64 0.55 0.00 3.18 3.20 -2.00 -2.33 116.97 117.92 3mlf h TYR 55 Ca -0.51 -0.11 0.00 0.00 3.14 0.00 0.00 58.73 61.26 3mlf h TYR 55 Cb 1.29 -0.14 0.00 0.00 1.54 0.00 0.00 36.73 39.43 3mlf h TYR 55 CO 0.39 0.67 0.02 -0.44 -1.64 0.00 0.00 178.16 177.17 3mlf h ASP 56 N 0.26 0.00 1.14 -2.11 3.32 -2.04 -1.50 116.42 115.49 3mlf h ASP 56 Ca 0.07 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.12 3mlf h ASP 56 Cb 0.47 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.02 3mlf h ASP 56 CO 0.02 0.00 -0.04 0.47 -1.72 0.00 0.00 179.24 177.97 3mlf n ASP 57 N -2.60 0.32 -4.45 6.45 8.00 -0.88 -4.84 116.55 118.56 3mlf n ASP 57 Ca -0.02 0.48 -0.34 0.00 0.71 0.00 0.00 54.79 55.62 3mlf n ASP 57 Cb 0.07 -0.55 -0.13 0.00 -0.02 0.00 0.00 41.12 40.50 3mlf n ASP 57 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 3mlf s ILE 58 N -3.04 3.63 -0.30 0.53 1.01 -0.57 -1.58 121.20 120.89 3mlf s ILE 58 Ca 0.12 -0.45 -0.25 0.00 0.00 0.00 0.00 60.65 60.08 3mlf s ILE 58 Cb 0.16 -2.58 0.00 0.00 0.01 0.00 0.00 42.46 40.06 3mlf s ILE 58 CO 0.57 0.50 0.85 0.12 0.00 0.00 0.00 174.94 176.98 3mlf s PHE 59 N 0.42 3.21 0.01 3.97 5.36 0.22 -4.87 117.98 126.31 3mlf s PHE 59 Ca -0.06 0.94 0.05 0.00 -0.96 0.00 0.00 56.93 56.90 3mlf s PHE 59 Cb -0.15 -3.29 -0.03 0.00 -0.34 0.00 0.00 43.02 39.21 3mlf s PHE 59 CO 0.03 -0.58 -0.12 -0.51 -1.46 0.00 0.00 175.22 172.58 3mlf s LEU 60 N 3.08 2.90 0.00 6.12 1.43 -1.26 -4.29 118.68 126.65 3mlf s LEU 60 Ca 0.35 -0.26 0.00 0.00 -1.03 0.00 0.00 54.13 53.20 3mlf s LEU 60 Cb -0.14 -1.67 0.00 0.00 0.03 0.00 0.00 46.19 44.41 3mlf s LEU 60 CO 0.12 0.28 0.00 0.61 0.23 0.00 0.00 176.35 177.59 3mlf n GLY 61 N 1.66 -2.36 3.97 -3.19 0.00 -1.26 -4.87 105.19 99.14 3mlf n GLY 61 Ca -0.16 -1.42 -0.26 0.00 0.00 0.00 0.00 46.02 44.19 3mlf n GLY 61 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3mlf s ASN 62 N -0.09 3.77 0.31 1.61 2.20 -1.26 -1.03 114.94 120.45 3mlf s ASN 62 Ca 0.00 -0.20 0.01 0.00 -0.94 0.00 0.00 52.86 51.73 3mlf s ASN 62 Cb 0.00 0.00 0.50 0.00 -2.00 0.00 0.00 41.25 39.76 3mlf s ASN 62 CO 0.00 -2.27 1.86 -0.08 -2.94 0.00 0.00 177.10 173.67 3mlf h GLU 63 N -1.00 0.70 -0.06 3.55 4.81 -1.69 -0.40 114.58 120.49 3mlf h GLU 63 Ca -0.39 -0.14 -0.01 0.00 -0.13 0.00 0.00 59.36 58.70 3mlf h GLU 63 Cb 1.25 -0.11 -0.00 0.00 0.63 0.00 0.00 28.75 30.52 3mlf h GLU 63 CO 0.37 0.65 0.02 -0.92 -0.73 0.00 0.00 179.01 178.40 3mlf h TYR 64 N 0.68 0.10 -0.48 0.92 3.20 -1.94 -2.94 116.97 116.52 3mlf h TYR 64 Ca 0.15 -0.01 -0.05 0.00 3.14 0.00 0.00 58.73 61.96 3mlf h TYR 64 Cb 0.28 -0.03 -0.02 0.00 1.54 0.00 0.00 36.73 38.50 3mlf h TYR 64 CO 0.01 0.27 0.10 0.93 -1.64 0.00 0.00 178.16 177.84 3mlf h GLU 65 N -0.09 0.77 -0.61 1.82 5.08 -1.76 -1.36 114.58 118.43 3mlf h GLU 65 Ca 0.02 -0.20 0.12 0.00 -1.00 0.00 0.00 59.36 58.30 3mlf h GLU 65 Cb 0.22 -0.10 -0.09 0.00 0.50 0.00 0.00 28.75 29.28 3mlf h GLU 65 CO -0.00 0.77 0.10 -0.91 -1.00 0.00 0.00 179.01 177.97 3mlf h ASN 66 N 0.65 -0.06 -0.04 1.42 2.35 -1.16 -1.90 115.58 116.85 3mlf h ASN 66 Ca 0.15 0.12 -0.24 0.00 -0.55 0.00 0.00 56.30 55.78 3mlf h ASN 66 Cb 0.35 0.18 0.01 0.00 0.05 0.00 0.00 38.32 38.92 3mlf h ASN 66 CO 0.00 -0.02 -0.88 0.15 -1.65 0.00 0.00 177.43 175.03 3mlf h PHE 67 N 0.23 1.01 -0.68 1.19 3.57 -1.20 0.59 116.94 121.65 3mlf h PHE 67 Ca 0.32 -0.49 0.08 0.00 3.53 0.00 0.00 57.97 61.41 3mlf h PHE 67 Cb 0.49 -0.14 -0.07 0.00 2.79 0.00 0.00 35.95 39.03 3mlf h PHE 67 CO -0.27 1.32 0.33 0.28 -2.23 0.00 0.00 178.31 177.74 3mlf h VAL 68 N 0.46 0.87 0.38 1.41 2.07 -0.92 0.27 116.25 120.78 3mlf h VAL 68 Ca -0.08 -0.20 -0.02 0.00 0.82 0.00 0.00 66.70 67.22 3mlf h VAL 68 Cb 1.52 0.23 0.00 0.00 -1.52 0.00 0.00 31.29 31.53 3mlf h VAL 68 CO 0.18 0.11 -0.18 0.15 0.02 0.00 0.00 177.57 177.84 3mlf h PHE 69 N 0.58 -0.47 -0.47 1.57 3.57 -1.13 0.24 116.94 120.83 3mlf h PHE 69 Ca 0.33 -0.01 0.09 0.00 3.53 0.00 0.00 57.97 61.91 3mlf h PHE 69 Cb 0.32 0.16 -0.09 0.00 2.79 0.00 0.00 35.95 39.13 3mlf h PHE 69 CO -0.11 -0.14 -0.10 1.15 -2.23 0.00 0.00 178.31 176.88 3mlf h THR 70 N -0.86 0.54 -0.32 4.41 2.02 -0.77 -1.48 112.91 116.45 3mlf h THR 70 Ca -0.05 -0.01 -0.03 0.00 0.77 0.00 0.00 66.41 67.09 3mlf h THR 70 Cb 0.54 0.52 -0.01 0.00 -1.74 0.00 0.00 68.15 67.46 3mlf h THR 70 CO 0.09 0.00 0.07 -1.13 0.37 0.00 0.00 175.52 174.92 3mlf h ASN 71 N 0.02 0.50 -0.54 4.18 -1.24 -0.32 -1.98 115.58 116.20 3mlf h ASN 71 Ca 0.23 -0.24 0.05 0.00 0.71 0.00 0.00 56.30 57.05 3mlf h ASN 71 Cb 0.35 -0.13 -0.05 0.00 0.73 0.00 0.00 38.32 39.22 3mlf h ASN 71 CO -0.47 0.60 0.27 0.44 -1.29 0.00 0.00 177.43 176.98 3mlf h ASP 72 N 0.37 0.38 -0.03 1.15 5.19 -0.33 -0.52 116.42 122.63 3mlf h ASP 72 Ca 0.10 0.03 0.02 0.00 -0.62 0.00 0.00 57.03 56.56 3mlf h ASP 72 Cb 0.30 -0.04 -0.02 0.00 0.18 0.00 0.00 39.33 39.76 3mlf h ASP 72 CO 0.00 0.26 -0.06 0.11 -3.12 0.00 0.00 179.24 176.43 3mlf h LYS 73 N 0.52 -0.09 -0.87 3.56 1.57 -1.06 0.11 116.57 120.29 3mlf h LYS 73 Ca 0.24 0.01 0.13 0.00 -1.87 0.00 0.00 60.65 59.16 3mlf h LYS 73 Cb 0.16 0.02 -0.09 0.00 0.08 0.00 0.00 32.23 32.40 3mlf h LYS 73 CO -0.17 -0.06 0.49 -0.22 -0.57 0.00 0.00 179.45 178.91 3mlf h LYS 74 N -0.10 0.71 -0.26 3.15 3.64 -0.94 -1.19 116.57 121.59 3mlf h LYS 74 Ca 0.03 -0.04 -0.13 0.00 -1.27 0.00 0.00 60.65 59.24 3mlf h LYS 74 Cb 0.14 -0.16 -0.01 0.00 -0.41 0.00 0.00 32.23 31.79 3mlf h LYS 74 CO -0.08 0.47 -0.39 0.87 -2.27 0.00 0.00 179.45 178.05 3mlf h LYS 75 N 0.73 0.60 0.00 1.90 1.57 0.32 -2.85 116.57 118.85 3mlf h LYS 75 Ca 0.46 -0.30 -0.07 0.00 -1.87 0.00 0.00 60.65 58.86 3mlf h LYS 75 Cb 0.56 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.86 3mlf h LYS 75 CO -0.32 0.89 -0.54 0.66 -0.57 0.00 0.00 179.45 179.58 3mlf h SER 76 N 0.50 0.00 -0.91 0.86 4.64 0.26 -1.42 113.55 117.48 3mlf h SER 76 Ca 0.05 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.36 3mlf h SER 76 Cb 0.89 0.00 -0.04 0.00 -0.31 0.00 0.00 62.40 62.94 3mlf h SER 76 CO 0.08 0.32 0.54 0.40 -0.87 0.00 0.00 176.83 177.31 3mlf h ILE 77 N 0.00 1.25 -0.17 0.95 1.08 -1.26 -0.13 117.51 119.23 3mlf h ILE 77 Ca -0.02 -0.55 -0.06 0.00 -0.39 0.00 0.00 64.86 63.83 3mlf h ILE 77 Cb 1.27 -0.03 -0.00 0.00 -3.07 0.00 0.00 36.82 34.99 3mlf h ILE 77 CO 0.04 0.26 -0.13 0.40 -0.69 0.00 0.00 178.15 178.03 3mlf h ILE 78 N 1.25 1.33 -0.29 -0.67 2.04 -1.21 -2.87 117.51 117.09 3mlf h ILE 78 Ca 0.33 -1.25 -0.00 0.00 1.00 0.00 0.00 64.86 64.93 3mlf h ILE 78 Cb -0.05 1.77 -0.01 0.00 -0.74 0.00 0.00 36.82 37.78 3mlf h ILE 78 CO -0.06 0.37 0.16 0.25 0.00 0.00 0.00 178.15 178.88 3mlf h LEU 79 N 0.06 0.36 -1.19 1.44 5.85 -1.26 -1.87 115.31 118.70 3mlf h LEU 79 Ca 0.03 -0.08 -0.08 0.00 0.84 0.00 0.00 57.88 58.60 3mlf h LEU 79 Cb 0.65 -0.09 -0.01 0.00 0.37 0.00 0.00 40.66 41.57 3mlf h LEU 79 CO 0.04 0.33 -0.31 0.00 -0.34 0.00 0.00 178.44 178.16 3mlf h ALA 80 N 1.04 1.33 -0.14 1.25 0.00 -1.06 0.10 119.26 121.79 3mlf h ALA 80 Ca 0.10 -0.32 -0.22 0.00 0.00 0.00 0.00 54.91 54.47 3mlf h ALA 80 Cb 0.05 -0.08 0.01 0.00 0.00 0.00 0.00 17.79 17.78 3mlf h ALA 80 CO -0.02 0.47 -0.78 0.35 0.00 0.00 0.00 179.25 179.28 3mlf h PHE 81 N 0.13 1.04 -0.08 0.00 3.57 -1.37 -3.31 116.94 116.93 3mlf h PHE 81 Ca 0.02 -0.47 -0.16 0.00 3.53 0.00 0.00 57.97 60.88 3mlf h PHE 81 Cb 0.63 -0.16 -0.01 0.00 2.79 0.00 0.00 35.95 39.20 3mlf h PHE 81 CO 0.01 1.30 -0.65 -0.22 -2.23 0.00 0.00 178.31 176.51 3mlf h LYS 82 N 0.49 0.32 -1.75 1.11 3.64 -0.80 -3.07 116.57 116.51 3mlf h LYS 82 Ca -0.06 -0.24 0.00 0.00 -1.27 0.00 0.00 60.65 59.08 3mlf h LYS 82 Cb 1.41 0.04 0.00 0.00 -0.41 0.00 0.00 32.23 33.27 3mlf h LYS 82 CO 0.16 0.86 0.00 0.39 -2.27 0.00 0.00 179.45 178.59 3mlf n GLU 83 N -3.86 0.38 0.00 1.90 1.02 0.30 -2.79 120.64 117.60 3mlf n GLU 83 Ca -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.11 3mlf n GLU 83 Cb 0.66 -1.31 0.00 0.00 -0.02 0.00 0.00 31.44 30.77 3mlf n GLU 83 CO 0.00 0.00 0.00 1.17 1.18 0.00 0.00 177.13 179.48 3mlf n LYS 84 N 1.17 2.09 0.00 3.49 3.00 -1.16 -5.02 118.16 121.74 3mlf n LYS 84 Ca 0.00 0.00 0.16 0.00 -0.00 0.00 0.00 58.31 58.47 3mlf n LYS 84 Cb 0.19 -0.35 0.93 0.00 0.00 0.00 0.00 35.03 35.81 3mlf n LYS 84 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.40 178.44