#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mlf h GLU -8 N 0.00 0.13 -0.70 1.09 5.08 -2.05 -3.03 114.58 115.09 3mlf h GLU -8 Ca 0.00 -0.22 0.00 0.00 -1.00 0.00 0.00 59.36 58.14 3mlf h GLU -8 Cb 0.00 0.08 0.00 0.00 0.50 0.00 0.00 28.75 29.33 3mlf h GLU -8 CO 0.00 0.88 0.00 0.27 -1.00 0.00 0.00 179.01 179.16 3mlf n ASN -7 N -3.29 4.35 -0.10 1.42 0.23 -1.26 -4.16 115.26 112.45 3mlf n ASN -7 Ca -0.17 -2.65 -0.18 0.00 -0.53 0.00 0.00 54.58 51.05 3mlf n ASN -7 Cb 1.03 -0.63 -0.08 0.00 -2.08 0.00 0.00 39.78 38.02 3mlf n ASN -7 CO 0.00 0.00 0.00 -0.11 -0.93 0.00 0.00 177.26 176.22 3mlf n LEU -6 N 0.45 2.12 -4.48 -4.53 0.00 -1.22 -5.00 117.00 104.34 3mlf n LEU -6 Ca 0.20 0.09 -0.33 0.00 0.00 0.00 0.00 56.01 55.97 3mlf n LEU -6 Cb 0.92 -0.63 -0.13 0.00 0.00 0.00 0.00 43.42 43.58 3mlf n LEU -6 CO 0.23 0.60 -0.41 -0.31 0.00 0.00 0.00 177.39 177.50 3mlf s TYR -5 N -2.38 2.87 -0.24 1.96 2.02 -1.15 -5.10 117.35 115.33 3mlf s TYR -5 Ca -0.27 -0.30 -0.23 0.00 -0.37 0.00 0.00 57.07 55.91 3mlf s TYR -5 Cb 0.09 -1.79 -0.01 0.00 -0.40 0.00 0.00 41.96 39.85 3mlf s TYR -5 CO 0.39 0.05 0.73 0.12 -1.57 0.00 0.00 175.55 175.28 3mlf s PHE -4 N -0.16 3.30 0.05 2.71 5.36 -1.26 -4.69 117.98 123.29 3mlf s PHE -4 Ca 0.01 0.99 -0.31 0.00 -0.96 0.00 0.00 56.93 56.67 3mlf s PHE -4 Cb -0.13 -2.95 -0.06 0.00 -0.34 0.00 0.00 43.02 39.54 3mlf s PHE -4 CO 0.03 -0.36 1.32 -1.14 -1.46 0.00 0.00 175.22 173.62 3mlf s GLN -3 N 2.64 4.34 -0.13 10.12 0.74 -1.26 -4.98 119.66 131.13 3mlf s GLN -3 Ca 0.31 1.92 -0.01 0.00 0.05 0.00 0.00 55.36 57.63 3mlf s GLN -3 Cb -0.15 -3.40 0.03 0.00 1.10 0.00 0.00 33.01 30.59 3mlf s GLN -3 CO 0.08 -0.43 -0.05 0.45 -0.55 0.00 0.00 175.29 174.79 3mlf s SER -2 N 1.36 2.40 0.53 6.67 0.15 -1.26 -5.00 113.70 118.55 3mlf s SER -2 Ca 0.62 -0.44 0.35 0.00 0.70 0.00 0.00 55.95 57.18 3mlf s SER -2 Cb -0.32 -0.80 1.76 0.00 -1.71 0.00 0.00 66.02 64.95 3mlf s SER -2 CO 0.28 -0.16 2.07 -0.55 1.20 0.00 0.00 173.24 176.07 3mlf h ASN -1 N 8.18 0.00 0.00 5.45 7.08 -2.03 -3.50 115.58 130.75 3mlf h ASN -1 Ca -0.26 0.00 0.00 0.00 -3.08 0.00 0.00 56.30 52.96 3mlf h ASN -1 Cb 1.12 0.00 0.00 0.00 -2.08 0.00 0.00 38.32 37.36 3mlf h ASN -1 CO 0.38 0.00 0.00 0.00 -2.08 0.00 0.00 177.43 175.73 3mlf n ALA 0 N -1.99 0.00 -3.56 4.14 0.00 -1.26 -5.18 120.51 112.65 3mlf n ALA 0 Ca -0.01 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.33 3mlf n ALA 0 Cb 0.14 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.55 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 3.51 0.62 0.56 0.00 3.01 -0.61 -4.98 119.74 121.86 3mlf s LYS 2 Ca 0.00 0.06 -0.01 0.00 -1.01 0.00 0.00 55.97 55.01 3mlf s LYS 2 Cb 0.00 0.29 0.03 0.00 -1.01 0.00 0.00 37.83 37.14 3mlf s LYS 2 CO 0.00 -0.21 0.81 0.95 0.51 0.00 0.00 175.35 177.41 3mlf s THR 3 N -1.51 2.98 0.25 2.17 -4.23 -1.26 0.24 115.64 114.27 3mlf s THR 3 Ca -0.00 -0.48 -0.06 0.00 -1.18 0.00 0.00 61.69 59.97 3mlf s THR 3 Cb -0.01 -3.15 0.25 0.00 1.34 0.00 0.00 72.50 70.93 3mlf s THR 3 CO -0.00 -0.12 1.92 -0.07 -0.54 0.00 0.00 174.62 175.80 3mlf h LEU 4 N -0.01 1.13 -0.81 4.79 3.38 -1.92 -0.81 115.31 121.06 3mlf h LEU 4 Ca -0.44 -0.04 -0.10 0.00 0.09 0.00 0.00 57.88 57.39 3mlf h LEU 4 Cb 1.29 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 41.74 3mlf h LEU 4 CO 0.56 0.84 -0.16 0.50 0.09 0.00 0.00 178.44 180.26 3mlf h LYS 5 N 1.32 0.72 0.00 1.13 3.64 -1.94 -1.52 116.57 119.92 3mlf h LYS 5 Ca 0.35 -0.25 -0.07 0.00 -1.27 0.00 0.00 60.65 59.41 3mlf h LYS 5 Cb -0.12 -0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 31.64 3mlf h LYS 5 CO -0.07 0.84 -0.33 0.93 -2.27 0.00 0.00 179.45 178.54 3mlf h GLU 6 N 0.64 0.00 -0.21 1.90 5.08 -1.56 -0.89 114.58 119.54 3mlf h GLU 6 Ca 0.10 0.00 -0.15 0.00 -1.00 0.00 0.00 59.36 58.31 3mlf h GLU 6 Cb 0.64 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.89 3mlf h GLU 6 CO 0.04 0.33 -0.44 -0.07 -1.00 0.00 0.00 179.01 177.87 3mlf h LEU 7 N 0.00 0.76 -0.20 1.33 3.38 -0.24 0.16 115.31 120.50 3mlf h LEU 7 Ca -0.00 -0.55 -0.03 0.00 0.09 0.00 0.00 57.88 57.39 3mlf h LEU 7 Cb 0.65 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.17 3mlf h LEU 7 CO 0.04 1.17 0.02 -0.09 0.09 0.00 0.00 178.44 179.67 3mlf h ARG 8 N 0.38 0.34 -0.51 1.13 2.43 -1.11 -3.22 114.38 113.82 3mlf h ARG 8 Ca 0.00 -0.10 -0.07 0.00 -0.81 0.00 0.00 59.98 59.01 3mlf h ARG 8 Cb 1.05 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 30.54 3mlf h ARG 8 CO 0.10 0.52 0.05 1.15 -1.51 0.00 0.00 179.97 180.27 3mlf h THR 9 N 0.11 1.24 -0.35 0.20 2.02 -0.98 -2.07 112.91 113.08 3mlf h THR 9 Ca 0.06 -0.94 -0.01 0.00 0.77 0.00 0.00 66.41 66.29 3mlf h THR 9 Cb 0.35 0.79 -0.02 0.00 -1.74 0.00 0.00 68.15 67.54 3mlf h THR 9 CO 0.01 0.34 0.17 0.44 0.37 0.00 0.00 175.52 176.85 3mlf h ASP 10 N 0.78 0.42 -0.52 4.18 5.19 -0.70 -2.35 116.42 123.41 3mlf h ASP 10 Ca 0.16 -0.03 0.00 0.00 -0.62 0.00 0.00 57.03 56.54 3mlf h ASP 10 Cb 0.39 -0.11 0.00 0.00 0.18 0.00 0.00 39.33 39.80 3mlf h ASP 10 CO 0.01 0.36 0.00 -1.22 -3.12 0.00 0.00 179.24 175.27 3mlf n TYR 11 N -4.43 0.94 -2.79 4.55 4.01 -0.82 -4.97 117.16 113.64 3mlf n TYR 11 Ca 0.02 -0.57 -0.18 0.00 -0.16 0.00 0.00 57.90 57.01 3mlf n TYR 11 Cb 0.11 -0.11 0.02 0.00 -0.31 0.00 0.00 39.34 39.05 3mlf n TYR 11 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3mlf n GLY 12 N 0.85 -0.29 3.89 2.72 0.00 -0.89 -5.03 105.19 106.45 3mlf n GLY 12 Ca 0.20 -0.06 -0.32 0.00 0.00 0.00 0.00 46.02 45.83 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 -5.40 4.30 0.82 0.99 1.02 -1.06 -5.03 118.68 114.32 3mlf s LEU 13 Ca 0.21 0.58 -0.12 0.00 0.02 0.00 0.00 54.13 54.82 3mlf s LEU 13 Cb -0.09 -3.13 0.08 0.00 0.02 0.00 0.00 46.19 43.07 3mlf s LEU 13 CO 0.26 0.11 1.10 0.42 0.02 0.00 0.00 176.35 178.27 3mlf s THR 14 N -1.55 2.88 0.22 5.49 -4.23 -1.26 -4.58 115.64 112.61 3mlf s THR 14 Ca 0.37 0.29 -0.09 0.00 -1.18 0.00 0.00 61.69 61.08 3mlf s THR 14 Cb -0.13 -3.02 0.17 0.00 1.34 0.00 0.00 72.50 70.87 3mlf s THR 14 CO 0.23 -0.37 1.86 1.56 -0.54 0.00 0.00 174.62 177.35 3mlf h GLN 15 N -1.18 1.11 -0.56 3.99 4.20 -1.99 -2.51 115.11 118.18 3mlf h GLN 15 Ca -0.48 -0.11 -0.01 0.00 0.06 0.00 0.00 58.65 58.12 3mlf h GLN 15 Cb 1.28 -0.23 -0.03 0.00 0.30 0.00 0.00 27.48 28.80 3mlf h GLN 15 CO 0.59 0.79 0.32 -0.22 -0.67 0.00 0.00 178.83 179.64 3mlf h LYS 16 N 1.12 0.77 0.05 1.46 3.64 -1.94 -0.74 116.57 120.94 3mlf h LYS 16 Ca 0.29 -0.08 -0.00 0.00 -1.27 0.00 0.00 60.65 59.58 3mlf h LYS 16 Cb -0.03 -0.15 0.00 0.00 -0.41 0.00 0.00 32.23 31.64 3mlf h LYS 16 CO -0.05 0.58 -0.02 0.93 -2.27 0.00 0.00 179.45 178.62 3mlf h GLU 17 N 0.75 -0.07 -0.69 1.90 5.08 -1.92 -1.67 114.58 117.96 3mlf h GLU 17 Ca 0.20 0.00 0.04 0.00 -1.00 0.00 0.00 59.36 58.60 3mlf h GLU 17 Cb 0.03 0.02 -0.05 0.00 0.50 0.00 0.00 28.75 29.25 3mlf h GLU 17 CO -0.03 0.11 0.42 1.25 -1.00 0.00 0.00 179.01 179.76 3mlf h LEU 18 N -0.24 0.68 -0.10 1.33 5.85 -1.35 0.18 115.31 121.66 3mlf h LEU 18 Ca -0.01 0.01 0.03 0.00 0.84 0.00 0.00 57.88 58.75 3mlf h LEU 18 Cb 0.21 -0.14 -0.06 0.00 0.37 0.00 0.00 40.66 41.05 3mlf h LEU 18 CO 0.01 0.46 -0.50 1.23 -0.34 0.00 0.00 178.44 179.30 3mlf h GLY 19 N 0.81 -1.14 0.07 3.75 0.00 -0.99 0.32 103.07 105.89 3mlf h GLY 19 Ca 0.29 0.68 0.15 0.00 0.00 0.00 0.00 47.33 48.44 3mlf h GLY 19 CO -0.13 -0.24 0.23 -0.55 0.00 0.00 0.00 176.54 175.86 3mlf h ASP 20 N -0.55 0.14 -0.73 0.19 3.32 -0.62 0.68 116.42 118.85 3mlf h ASP 20 Ca 0.02 0.12 -0.02 0.00 0.02 0.00 0.00 57.03 57.18 3mlf h ASP 20 Cb 0.63 0.14 -0.03 0.00 0.22 0.00 0.00 39.33 40.29 3mlf h ASP 20 CO -0.39 0.03 0.38 0.25 -1.72 0.00 0.00 179.24 177.80 3mlf h LEU 21 N 0.35 0.92 -1.74 1.55 5.85 0.22 -2.47 115.31 119.99 3mlf h LEU 21 Ca 0.40 -0.11 0.00 0.00 0.84 0.00 0.00 57.88 59.01 3mlf h LEU 21 Cb 0.64 -0.24 0.00 0.00 0.37 0.00 0.00 40.66 41.44 3mlf h LEU 21 CO -0.44 0.77 0.00 0.49 -0.34 0.00 0.00 178.44 178.91 3mlf n PHE 22 N -4.45 0.37 -3.64 1.25 3.72 0.11 -4.96 117.46 109.85 3mlf n PHE 22 Ca 0.06 -0.19 -0.22 0.00 -0.05 0.00 0.00 57.45 57.06 3mlf n PHE 22 Cb 0.10 0.00 0.05 0.00 -0.94 0.00 0.00 39.48 38.70 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 0.94 -5.84 -4.12 -1.08 5.02 0.23 -5.02 118.16 108.28 3mlf n LYS 23 Ca 0.18 0.71 -0.10 0.00 -2.02 0.00 0.00 58.31 57.08 3mlf n LYS 23 Cb 0.47 -5.50 -0.10 0.00 -0.02 0.00 0.00 35.03 29.88 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 -3.49 0.49 0.81 -0.18 -7.23 -0.64 -5.02 120.40 105.14 3mlf s VAL 24 Ca 0.16 -1.75 -0.13 0.00 -1.81 0.00 0.00 61.98 58.46 3mlf s VAL 24 Cb -0.08 -1.43 0.09 0.00 0.56 0.00 0.00 36.38 35.51 3mlf s VAL 24 CO 0.78 -0.84 1.18 -0.94 -0.31 0.00 0.00 175.10 174.97 3mlf s SER 25 N -2.76 3.65 0.52 4.85 1.04 -1.26 -4.09 113.70 115.64 3mlf s SER 25 Ca 0.06 2.28 0.21 0.00 0.48 0.00 0.00 55.95 58.99 3mlf s SER 25 Cb 0.04 -2.58 1.33 0.00 0.10 0.00 0.00 66.02 64.91 3mlf s SER 25 CO -0.06 -2.63 2.05 0.28 0.98 0.00 0.00 173.24 173.86 3mlf h SER 26 N -1.00 0.03 -0.18 7.02 0.02 -1.89 -2.02 113.55 115.53 3mlf h SER 26 Ca -0.46 0.00 -0.17 0.00 -0.84 0.00 0.00 61.79 60.32 3mlf h SER 26 Cb 1.28 -0.01 -0.00 0.00 0.14 0.00 0.00 62.40 63.82 3mlf h SER 26 CO 0.46 0.02 -0.52 -0.09 -1.14 0.00 0.00 176.83 175.56 3mlf h ARG 27 N 0.03 0.76 -0.74 3.45 9.65 -1.93 -0.17 114.38 125.43 3mlf h ARG 27 Ca 0.17 -0.47 -0.02 0.00 -1.10 0.00 0.00 59.98 58.56 3mlf h ARG 27 Cb 0.63 0.05 -0.04 0.00 -1.39 0.00 0.00 29.97 29.23 3mlf h ARG 27 CO -0.01 1.09 0.40 1.15 2.80 0.00 0.00 179.97 185.40 3mlf h THR 28 N 0.59 1.22 -0.14 0.20 2.02 -1.71 -0.90 112.91 114.19 3mlf h THR 28 Ca 0.02 -0.57 -0.04 0.00 0.77 0.00 0.00 66.41 66.59 3mlf h THR 28 Cb 1.10 0.23 -0.00 0.00 -1.74 0.00 0.00 68.15 67.74 3mlf h THR 28 CO 0.11 0.25 -0.05 0.40 0.37 0.00 0.00 175.52 176.60 3mlf h ILE 29 N 1.04 1.30 -0.32 3.11 1.08 -1.26 -3.21 117.51 119.26 3mlf h ILE 29 Ca 0.26 -1.04 0.06 0.00 -0.39 0.00 0.00 64.86 63.75 3mlf h ILE 29 Cb 0.04 1.70 -0.08 0.00 -3.07 0.00 0.00 36.82 35.41 3mlf h ILE 29 CO -0.04 0.30 -0.43 1.56 -0.69 0.00 0.00 178.15 178.85 3mlf h GLN 30 N -0.04 -0.37 -0.55 2.37 4.20 -0.23 -0.80 115.11 119.70 3mlf h GLN 30 Ca 0.03 0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.77 3mlf h GLN 30 Cb 0.50 0.08 0.00 0.00 0.30 0.00 0.00 27.48 28.36 3mlf h GLN 30 CO 0.02 -0.25 0.00 0.09 -0.67 0.00 0.00 178.83 178.02 3mlf n ASN 31 N -5.42 0.00 0.00 1.46 3.02 -0.42 -1.81 115.26 112.09 3mlf n ASN 31 Ca -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.53 3mlf n ASN 31 Cb 0.35 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.52 3mlf n ASN 31 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 3mlf n GLU 33 N 0.61 0.00 0.19 3.52 1.02 -0.31 -0.66 120.64 125.01 3mlf n GLU 33 Ca 0.00 0.00 -0.10 0.00 -0.02 0.00 0.00 57.16 57.04 3mlf n GLU 33 Cb 0.00 0.00 -0.05 0.00 -0.02 0.00 0.00 31.44 31.37 3mlf n GLU 33 CO 0.00 0.00 0.00 0.87 1.18 0.00 0.00 177.13 179.18 3mlf h LYS 34 N 0.00 -0.52 -4.11 3.49 1.57 -1.62 -3.45 116.57 111.94 3mlf h LYS 34 Ca 0.00 0.04 -0.56 0.00 -1.87 0.00 0.00 60.65 58.26 3mlf h LYS 34 Cb 0.00 0.12 -0.38 0.00 0.08 0.00 0.00 32.23 32.05 3mlf h LYS 34 CO 0.00 -0.28 -0.79 0.34 -0.57 0.00 0.00 179.45 178.16 3mlf s ASP 35 N -4.96 2.97 0.00 0.86 2.15 0.17 -2.37 116.67 115.49 3mlf s ASP 35 Ca -0.10 -0.75 0.25 0.00 0.43 0.00 0.00 52.55 52.38 3mlf s ASP 35 Cb 0.01 -0.90 0.49 0.00 -0.30 0.00 0.00 42.92 42.22 3mlf s ASP 35 CO 0.33 -0.21 1.43 -1.20 -0.17 0.00 0.00 175.17 175.35 3mlf n SER 36 N 4.87 2.60 -0.38 -0.34 7.64 -0.29 -4.56 113.62 123.15 3mlf n SER 36 Ca -0.11 -1.85 0.30 0.00 1.01 0.00 0.00 58.87 58.22 3mlf n SER 36 Cb 0.47 -0.06 0.58 0.00 -1.01 0.00 0.00 64.21 64.20 3mlf n SER 36 CO 0.00 0.00 0.00 0.74 -3.01 0.00 0.00 175.04 172.77 3mlf h THR 37 N 3.87 0.30 -0.10 0.44 2.02 -1.91 -2.02 112.91 115.50 3mlf h THR 37 Ca 0.00 -0.08 0.00 0.00 0.77 0.00 0.00 66.41 67.10 3mlf h THR 37 Cb 0.83 0.06 0.00 0.00 -1.74 0.00 0.00 68.15 67.30 3mlf h THR 37 CO 0.00 0.04 0.00 0.59 0.37 0.00 0.00 175.52 176.52 3mlf n ASN 38 N -4.68 2.89 -4.63 4.18 4.13 -1.26 -5.01 115.26 110.88 3mlf n ASN 38 Ca 0.32 -2.96 -0.42 0.00 1.68 0.00 0.00 54.58 53.19 3mlf n ASN 38 Cb 1.17 -0.44 0.00 0.00 -1.54 0.00 0.00 39.78 38.98 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 -0.99 2.23 -2.79 2.41 3.06 -0.76 -4.93 119.36 117.58 3mlf n ILE 39 Ca 0.17 -0.50 -0.40 0.00 -2.50 0.00 0.00 62.75 59.51 3mlf n ILE 39 Cb 0.70 -1.22 -0.05 0.00 0.54 0.00 0.00 39.64 39.61 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 -1.87 4.71 0.56 9.51 1.02 -1.26 -4.91 119.74 127.50 3mlf s LYS 40 Ca 0.60 1.38 0.24 0.00 0.02 0.00 0.00 55.97 58.21 3mlf s LYS 40 Cb -0.59 -3.33 1.56 0.00 -0.52 0.00 0.00 37.83 34.95 3mlf s LYS 40 CO 0.59 0.36 2.19 0.22 -0.92 0.00 0.00 175.35 177.79 3mlf h ASP 41 N 4.99 0.00 -0.76 2.83 3.58 -1.98 0.17 116.42 125.24 3mlf h ASP 41 Ca -0.44 0.00 0.04 0.00 0.42 0.00 0.00 57.03 57.05 3mlf h ASP 41 Cb 1.21 0.00 -0.05 0.00 1.72 0.00 0.00 39.33 42.21 3mlf h ASP 41 CO 0.70 0.00 0.48 0.77 -2.88 0.00 0.00 179.24 178.31 3mlf h SER 42 N 0.00 0.78 -0.06 2.28 4.64 -1.99 0.73 113.55 119.93 3mlf h SER 42 Ca 0.02 0.00 -0.06 0.00 -0.47 0.00 0.00 61.79 61.28 3mlf h SER 42 Cb 0.09 -0.16 0.00 0.00 -0.31 0.00 0.00 62.40 62.01 3mlf h SER 42 CO -0.00 0.53 -0.20 0.25 -0.87 0.00 0.00 176.83 176.54 3mlf h LEU 43 N 0.92 0.29 -0.61 5.97 5.85 -1.10 -3.15 115.31 123.48 3mlf h LEU 43 Ca 0.31 -0.62 0.13 0.00 0.84 0.00 0.00 57.88 58.54 3mlf h LEU 43 Cb 0.05 -0.08 -0.11 0.00 0.37 0.00 0.00 40.66 40.89 3mlf h LEU 43 CO -0.12 0.86 -0.06 0.25 -0.34 0.00 0.00 178.44 179.02 3mlf h LEU 44 N -0.26 -0.39 -2.04 2.25 6.46 -1.17 0.37 115.31 120.54 3mlf h LEU 44 Ca -0.01 0.16 0.11 0.00 -0.12 0.00 0.00 57.88 58.03 3mlf h LEU 44 Cb 0.83 0.31 -0.02 0.00 -0.73 0.00 0.00 40.66 41.06 3mlf h LEU 44 CO 0.04 -0.15 0.29 0.28 -0.62 0.00 0.00 178.44 178.28 3mlf h SER 45 N 0.07 0.00 0.39 1.25 0.02 -0.88 -1.79 113.55 112.61 3mlf h SER 45 Ca 0.31 0.00 -0.24 0.00 -0.84 0.00 0.00 61.79 61.02 3mlf h SER 45 Cb 0.50 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.04 3mlf h SER 45 CO -0.57 0.00 -1.01 0.11 -1.14 0.00 0.00 176.83 174.22 3mlf h LYS 46 N 0.00 0.39 -1.19 3.45 1.57 -0.89 -1.05 116.57 118.85 3mlf h LYS 46 Ca 0.18 -0.46 0.00 0.00 -1.87 0.00 0.00 60.65 58.50 3mlf h LYS 46 Cb 0.76 0.14 0.00 0.00 0.08 0.00 0.00 32.23 33.21 3mlf h LYS 46 CO -0.00 1.14 0.00 0.66 -0.57 0.00 0.00 179.45 180.67 3mlf n TYR 47 N -3.70 0.00 0.00 -1.35 4.02 -0.67 -1.03 117.16 114.42 3mlf n TYR 47 Ca -0.07 -0.02 0.00 0.00 -0.01 0.00 0.00 57.90 57.79 3mlf n TYR 47 Cb 0.88 -0.07 0.00 0.00 -0.02 0.00 0.00 39.34 40.13 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 0.76 0.00 0.09 7.72 2.88 -0.40 -1.20 113.62 123.47 3mlf n SER 49 Ca 0.00 0.00 -0.12 0.00 -1.33 0.00 0.00 58.87 57.42 3mlf n SER 49 Cb 0.03 0.00 -0.10 0.00 -0.75 0.00 0.00 64.21 63.39 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 0.26 -0.26 -1.46 0.00 -1.33 -3.31 119.26 113.17 3mlf h ALA 50 Ca 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 54.91 54.05 3mlf h ALA 50 Cb 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.73 3mlf h ALA 50 CO 0.00 1.04 0.00 1.19 0.00 0.00 0.00 179.25 181.48 3mlf n PHE 51 N -3.51 0.32 -3.57 0.00 3.72 -0.34 -4.99 117.46 109.09 3mlf n PHE 51 Ca -0.05 -0.21 -0.19 0.00 -0.05 0.00 0.00 57.45 56.95 3mlf n PHE 51 Cb 0.95 -0.00 0.06 0.00 -0.94 0.00 0.00 39.48 39.55 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 1.12 -1.73 -4.36 4.37 5.15 -1.25 -4.93 115.26 113.64 3mlf n ASN 52 Ca 0.15 -0.72 -0.27 0.00 -0.60 0.00 0.00 54.58 53.14 3mlf n ASN 52 Cb 0.50 -4.59 -0.12 0.00 -0.53 0.00 0.00 39.78 35.04 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 -3.51 2.10 0.53 3.44 -7.23 -1.26 -5.05 120.40 109.41 3mlf s VAL 53 Ca 0.02 -1.78 -0.11 0.00 -1.81 0.00 0.00 61.98 58.30 3mlf s VAL 53 Cb -0.01 -1.90 -0.05 0.00 0.56 0.00 0.00 36.38 34.98 3mlf s VAL 53 CO 0.77 -0.03 0.92 -0.54 -0.31 0.00 0.00 175.10 175.91 3mlf s LYS 54 N -2.22 3.70 0.28 4.82 1.02 -1.26 -4.70 119.74 121.39 3mlf s LYS 54 Ca 0.14 0.63 0.01 0.00 0.02 0.00 0.00 55.97 56.77 3mlf s LYS 54 Cb -0.09 -2.21 0.67 0.00 -0.52 0.00 0.00 37.83 35.68 3mlf s LYS 54 CO 0.06 -0.33 1.66 -0.92 -0.92 0.00 0.00 175.35 174.91 3mlf h TYR 55 N 0.38 0.41 0.00 3.18 3.20 -1.99 0.31 116.97 122.46 3mlf h TYR 55 Ca -0.46 0.05 0.00 0.00 3.14 0.00 0.00 58.73 61.46 3mlf h TYR 55 Cb 1.19 -0.04 0.00 0.00 1.54 0.00 0.00 36.73 39.42 3mlf h TYR 55 CO 0.63 -0.15 0.00 -0.25 -1.64 0.00 0.00 178.16 176.75 3mlf n ASP 56 N -5.17 0.00 -0.38 -2.11 8.00 -1.26 -2.87 116.55 112.76 3mlf n ASP 56 Ca 0.20 -0.64 0.12 0.00 0.71 0.00 0.00 54.79 55.18 3mlf n ASP 56 Cb 0.64 0.00 0.11 0.00 -0.02 0.00 0.00 41.12 41.85 3mlf n ASP 56 CO 0.00 0.00 0.00 0.47 -0.39 0.00 0.00 177.20 177.28 3mlf n ASP 57 N -1.00 1.64 -4.43 -2.24 8.00 0.11 -4.90 116.55 113.72 3mlf n ASP 57 Ca 0.15 -1.27 -0.34 0.00 0.71 0.00 0.00 54.79 54.04 3mlf n ASP 57 Cb 0.07 0.41 -0.13 0.00 -0.02 0.00 0.00 41.12 41.45 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 -2.53 3.65 -0.16 0.53 1.01 -1.14 -1.57 121.20 120.99 3mlf s ILE 58 Ca 0.19 -0.43 -0.28 0.00 0.00 0.00 0.00 60.65 60.14 3mlf s ILE 58 Cb 0.18 -2.61 -0.01 0.00 0.01 0.00 0.00 42.46 40.04 3mlf s ILE 58 CO 0.58 0.48 0.94 0.12 0.00 0.00 0.00 174.94 177.05 3mlf s PHE 59 N 0.66 3.43 -0.08 3.97 5.36 0.14 -4.88 117.98 126.58 3mlf s PHE 59 Ca -0.03 1.42 0.03 0.00 -0.96 0.00 0.00 56.93 57.39 3mlf s PHE 59 Cb -0.15 -3.13 -0.02 0.00 -0.34 0.00 0.00 43.02 39.39 3mlf s PHE 59 CO 0.02 -0.29 -0.18 -0.51 -1.46 0.00 0.00 175.22 172.81 3mlf s LEU 60 N 2.33 2.50 0.00 6.12 1.02 -1.26 -4.21 118.68 125.18 3mlf s LEU 60 Ca 0.43 -0.34 0.00 0.00 0.02 0.00 0.00 54.13 54.23 3mlf s LEU 60 Cb -0.17 -1.51 0.00 0.00 0.02 0.00 0.00 46.19 44.53 3mlf s LEU 60 CO 0.13 0.25 0.00 0.61 0.02 0.00 0.00 176.35 177.36 3mlf n GLY 61 N 2.91 0.44 3.04 -3.19 0.00 -1.26 -4.91 105.19 102.22 3mlf n GLY 61 Ca -0.18 -1.01 -0.25 0.00 0.00 0.00 0.00 46.02 44.59 3mlf n GLY 61 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 3mlf n ASN 62 N 0.00 -0.95 0.20 1.61 0.23 -1.26 -1.14 115.26 113.94 3mlf n ASN 62 Ca 0.00 -1.22 0.05 0.00 -0.53 0.00 0.00 54.58 52.88 3mlf n ASN 62 Cb 0.00 -0.84 0.41 0.00 -2.08 0.00 0.00 39.78 37.27 3mlf n ASN 62 CO 0.00 0.00 0.00 -0.08 -0.93 0.00 0.00 177.26 176.25 3mlf h GLU 63 N 0.00 0.00 -0.05 -3.83 4.81 -1.84 -1.35 114.58 112.33 3mlf h GLU 63 Ca -0.35 0.00 -0.11 0.00 -0.13 0.00 0.00 59.36 58.77 3mlf h GLU 63 Cb 1.01 0.00 0.01 0.00 0.63 0.00 0.00 28.75 30.40 3mlf h GLU 63 CO 0.24 0.34 -0.41 -0.92 -0.73 0.00 0.00 179.01 177.53 3mlf h TYR 64 N 0.00 0.50 -0.48 0.92 3.20 -1.92 -1.82 116.97 117.38 3mlf h TYR 64 Ca -0.00 -0.24 0.04 0.00 3.14 0.00 0.00 58.73 61.67 3mlf h TYR 64 Cb 0.65 -0.07 -0.04 0.00 1.54 0.00 0.00 36.73 38.81 3mlf h TYR 64 CO 0.00 1.01 0.23 0.93 -1.64 0.00 0.00 178.16 178.69 3mlf h GLU 65 N -0.15 0.45 -0.46 1.82 5.08 -1.86 -0.78 114.58 118.68 3mlf h GLU 65 Ca -0.04 -0.03 0.08 0.00 -1.00 0.00 0.00 59.36 58.37 3mlf h GLU 65 Cb 1.09 -0.10 -0.09 0.00 0.50 0.00 0.00 28.75 30.14 3mlf h GLU 65 CO 0.08 0.29 -0.42 -0.91 -1.00 0.00 0.00 179.01 177.06 3mlf h ASN 66 N 0.46 -1.42 -0.12 1.42 2.35 -1.31 0.77 115.58 117.73 3mlf h ASN 66 Ca 0.21 0.22 0.04 0.00 -0.55 0.00 0.00 56.30 56.23 3mlf h ASN 66 Cb 0.13 0.63 -0.05 0.00 0.05 0.00 0.00 38.32 39.08 3mlf h ASN 66 CO -0.16 -0.36 -0.18 0.15 -1.65 0.00 0.00 177.43 175.24 3mlf h PHE 67 N -0.29 -0.46 -0.75 1.19 3.57 -0.71 0.65 116.94 120.13 3mlf h PHE 67 Ca 0.15 0.02 0.05 0.00 3.53 0.00 0.00 57.97 61.73 3mlf h PHE 67 Cb 0.57 0.22 -0.06 0.00 2.79 0.00 0.00 35.95 39.48 3mlf h PHE 67 CO -0.64 -0.25 0.45 0.28 -2.23 0.00 0.00 178.31 175.92 3mlf h VAL 68 N -0.23 1.03 -0.11 1.41 2.07 -0.90 0.86 116.25 120.38 3mlf h VAL 68 Ca 0.09 -0.29 -0.02 0.00 0.82 0.00 0.00 66.70 67.31 3mlf h VAL 68 Cb 0.37 0.11 -0.00 0.00 -1.52 0.00 0.00 31.29 30.24 3mlf h VAL 68 CO -0.25 0.15 0.00 0.15 0.02 0.00 0.00 177.57 177.64 3mlf h PHE 69 N 0.84 0.21 -0.06 1.57 3.57 -0.33 0.17 116.94 122.92 3mlf h PHE 69 Ca 0.33 -0.04 -0.15 0.00 3.53 0.00 0.00 57.97 61.64 3mlf h PHE 69 Cb 0.14 -0.06 -0.01 0.00 2.79 0.00 0.00 35.95 38.81 3mlf h PHE 69 CO -0.05 0.44 -0.63 1.79 -2.23 0.00 0.00 178.31 177.63 3mlf h THR 70 N -0.07 1.40 -0.09 4.41 1.35 -0.69 -2.50 112.91 116.71 3mlf h THR 70 Ca 0.03 -2.04 -0.20 0.00 -0.55 0.00 0.00 66.41 63.65 3mlf h THR 70 Cb 0.36 2.05 0.00 0.00 -1.73 0.00 0.00 68.15 68.82 3mlf h THR 70 CO 0.01 0.60 -0.77 -1.13 -0.25 0.00 0.00 175.52 173.97 3mlf h ASN 71 N 0.16 0.63 -0.54 5.36 -1.24 -0.69 -2.29 115.58 116.97 3mlf h ASN 71 Ca -0.01 -0.42 0.02 0.00 0.71 0.00 0.00 56.30 56.60 3mlf h ASN 71 Cb 1.14 -0.19 -0.04 0.00 0.73 0.00 0.00 38.32 39.97 3mlf h ASN 71 CO 0.10 1.19 0.32 0.44 -1.29 0.00 0.00 177.43 178.19 3mlf h ASP 72 N 0.35 0.53 -0.62 1.15 3.32 -0.59 -1.17 116.42 119.39 3mlf h ASP 72 Ca -0.04 0.00 0.08 0.00 0.02 0.00 0.00 57.03 57.09 3mlf h ASP 72 Cb 1.37 -0.11 -0.07 0.00 0.22 0.00 0.00 39.33 40.75 3mlf h ASP 72 CO 0.14 0.37 0.27 0.11 -1.72 0.00 0.00 179.24 178.42 3mlf h LYS 73 N 0.64 0.48 -0.15 3.56 1.57 -1.32 -0.40 116.57 120.95 3mlf h LYS 73 Ca 0.22 -0.03 0.03 0.00 -1.87 0.00 0.00 60.65 59.00 3mlf h LYS 73 Cb 0.02 -0.11 -0.03 0.00 0.08 0.00 0.00 32.23 32.19 3mlf h LYS 73 CO -0.09 0.32 -0.04 -0.22 -0.57 0.00 0.00 179.45 178.84 3mlf h LYS 74 N 0.49 -0.00 -0.26 3.15 3.64 -1.09 -1.22 116.57 121.28 3mlf h LYS 74 Ca 0.31 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.67 3mlf h LYS 74 Cb 0.33 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.13 3mlf h LYS 74 CO -0.27 -0.00 0.07 0.87 -2.27 0.00 0.00 179.45 177.86 3mlf h LYS 75 N -0.00 0.36 0.27 1.90 1.57 -0.65 -2.77 116.57 117.25 3mlf h LYS 75 Ca 0.07 -0.04 -0.01 0.00 -1.87 0.00 0.00 60.65 58.80 3mlf h LYS 75 Cb 0.12 -0.07 0.00 0.00 0.08 0.00 0.00 32.23 32.36 3mlf h LYS 75 CO -0.16 0.33 -0.13 0.77 -0.57 0.00 0.00 179.45 179.69 3mlf h SER 76 N 0.36 -0.31 -0.79 0.86 0.02 -0.37 -0.02 113.55 113.30 3mlf h SER 76 Ca 0.09 -0.15 0.19 0.00 -0.84 0.00 0.00 61.79 61.07 3mlf h SER 76 Cb 0.12 0.08 -0.13 0.00 0.14 0.00 0.00 62.40 62.62 3mlf h SER 76 CO -0.01 -0.01 0.13 0.40 -1.14 0.00 0.00 176.83 176.20 3mlf h ILE 77 N -0.62 0.39 -0.14 3.27 1.08 -1.06 0.21 117.51 120.63 3mlf h ILE 77 Ca -0.04 -0.07 -0.02 0.00 -0.39 0.00 0.00 64.86 64.34 3mlf h ILE 77 Cb 0.45 0.18 -0.01 0.00 -3.07 0.00 0.00 36.82 34.37 3mlf h ILE 77 CO 0.06 0.03 0.00 0.40 -0.69 0.00 0.00 178.15 177.96 3mlf h ILE 78 N 0.19 1.25 -0.32 -0.67 2.04 -1.36 -2.34 117.51 116.30 3mlf h ILE 78 Ca 0.46 -0.82 -0.04 0.00 1.00 0.00 0.00 64.86 65.46 3mlf h ILE 78 Cb 0.84 1.51 -0.01 0.00 -0.74 0.00 0.00 36.82 38.41 3mlf h ILE 78 CO -0.61 0.24 0.04 0.25 0.00 0.00 0.00 178.15 178.07 3mlf h LEU 79 N -0.00 0.51 -0.20 1.44 5.85 -0.06 -1.75 115.31 121.10 3mlf h LEU 79 Ca 0.04 -0.27 0.02 0.00 0.84 0.00 0.00 57.88 58.52 3mlf h LEU 79 Cb 0.36 -0.14 -0.02 0.00 0.37 0.00 0.00 40.66 41.23 3mlf h LEU 79 CO 0.01 0.65 0.05 0.00 -0.34 0.00 0.00 178.44 178.81 3mlf h ALA 80 N 0.88 0.22 0.04 1.25 0.00 -0.64 -1.29 119.26 119.72 3mlf h ALA 80 Ca 0.10 0.03 0.02 0.00 0.00 0.00 0.00 54.91 55.05 3mlf h ALA 80 Cb 0.36 0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.15 3mlf h ALA 80 CO 0.01 -0.37 -0.16 0.35 0.00 0.00 0.00 179.25 179.07 3mlf h PHE 81 N 0.14 -0.43 -0.50 0.00 3.57 -1.33 -2.83 116.94 115.56 3mlf h PHE 81 Ca 0.09 0.01 -0.02 0.00 3.53 0.00 0.00 57.97 61.58 3mlf h PHE 81 Cb 0.07 0.18 -0.02 0.00 2.79 0.00 0.00 35.95 38.97 3mlf h PHE 81 CO -0.13 -0.24 0.24 0.87 -2.23 0.00 0.00 178.31 176.81 3mlf h LYS 82 N -0.29 0.70 0.00 1.11 1.57 -1.08 -2.19 116.57 116.39 3mlf h LYS 82 Ca 0.04 -0.08 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 3mlf h LYS 82 Cb 0.34 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 32.51 3mlf h LYS 82 CO -0.13 0.55 0.00 -1.91 -0.57 0.00 0.00 179.45 177.39 3mlf n GLU 83 N -4.38 0.16 0.04 3.15 2.13 -0.51 -1.04 120.64 120.19 3mlf n GLU 83 Ca 0.04 0.18 0.11 0.00 0.66 0.00 0.00 57.16 58.15 3mlf n GLU 83 Cb 0.13 -1.50 -0.09 0.00 0.27 0.00 0.00 31.44 30.25 3mlf n GLU 83 CO 0.00 0.00 0.00 1.63 -0.41 0.00 0.00 177.13 178.35 3mlf n LYS 84 N -1.34 0.61 0.00 5.31 5.02 -0.82 -5.08 118.16 121.86 3mlf n LYS 84 Ca 0.06 -0.05 0.13 0.00 -2.02 0.00 0.00 58.31 56.43 3mlf n LYS 84 Cb 0.13 -1.65 0.34 0.00 -0.02 0.00 0.00 35.03 33.82 3mlf n LYS 84 CO 0.00 0.00 0.00 1.04 -0.52 0.00 0.00 177.40 177.92