#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mlf h LEU -6 N 0.00 0.36 -0.88 1.20 5.85 -1.91 0.11 115.31 120.05 3mlf h LEU -6 Ca 0.00 -0.25 -0.10 0.00 0.84 0.00 0.00 57.88 58.37 3mlf h LEU -6 Cb 0.00 -0.11 -0.01 0.00 0.37 0.00 0.00 40.66 40.91 3mlf h LEU -6 CO 0.00 1.00 -0.25 0.22 -0.34 0.00 0.00 178.44 179.06 3mlf h TYR -5 N 0.19 0.60 0.19 1.25 3.20 -1.85 -2.73 116.97 117.83 3mlf h TYR -5 Ca -0.03 -0.13 -0.30 0.00 3.14 0.00 0.00 58.73 61.40 3mlf h TYR -5 Cb 1.35 -0.15 0.02 0.00 1.54 0.00 0.00 36.73 39.49 3mlf h TYR -5 CO 0.04 0.74 -1.35 0.35 -1.64 0.00 0.00 178.16 176.30 3mlf h PHE -4 N 0.47 0.74 0.00 -3.82 3.57 -1.86 -3.33 116.94 112.71 3mlf h PHE -4 Ca 0.07 -0.54 0.00 0.00 3.53 0.00 0.00 57.97 61.03 3mlf h PHE -4 Cb 0.69 -0.03 0.00 0.00 2.79 0.00 0.00 35.95 39.40 3mlf h PHE -4 CO 0.03 1.42 0.00 1.04 -2.23 0.00 0.00 178.31 178.56 3mlf n GLN -3 N -3.63 0.05 -4.57 1.11 1.13 0.02 -4.86 117.38 106.64 3mlf n GLN -3 Ca -0.12 0.18 -0.26 0.00 -1.94 0.00 0.00 57.00 54.85 3mlf n GLN -3 Cb 1.06 -1.50 -0.11 0.00 0.11 0.00 0.00 30.24 29.80 3mlf n GLN -3 CO 0.00 0.00 0.00 0.45 -1.44 0.00 0.00 177.06 176.07 3mlf s SER -2 N -2.91 3.67 0.05 1.08 0.15 -1.04 -5.05 113.70 109.64 3mlf s SER -2 Ca 0.10 -1.30 0.18 0.00 0.70 0.00 0.00 55.95 55.64 3mlf s SER -2 Cb 0.12 -0.35 -0.15 0.00 -1.71 0.00 0.00 66.02 63.93 3mlf s SER -2 CO 0.31 -0.36 0.74 0.59 1.20 0.00 0.00 173.24 175.72 3mlf n ASN -1 N -0.87 0.69 -3.25 5.45 4.13 -1.26 -4.95 115.26 115.20 3mlf n ASN -1 Ca -0.05 0.30 -0.25 0.00 1.68 0.00 0.00 54.58 56.26 3mlf n ASN -1 Cb 0.65 0.47 0.24 0.00 -1.54 0.00 0.00 39.78 39.61 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 -2.39 -4.34 -1.57 5.41 0.00 -1.14 -4.50 120.51 111.99 3mlf n ALA 0 Ca -0.10 -1.26 -0.50 0.00 0.00 0.00 0.00 53.44 51.58 3mlf n ALA 0 Cb 0.80 -0.11 -0.04 0.00 0.00 0.00 0.00 19.45 20.10 3mlf n ALA 0 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3mlf n LYS 2 N -4.63 1.05 -1.70 0.00 5.02 -0.68 -4.87 118.16 112.35 3mlf n LYS 2 Ca 0.11 0.37 -0.29 0.00 -2.02 0.00 0.00 58.31 56.48 3mlf n LYS 2 Cb 0.49 -1.87 0.16 0.00 -0.02 0.00 0.00 35.03 33.80 3mlf n LYS 2 CO 0.00 0.00 0.00 0.95 -0.52 0.00 0.00 177.40 177.83 3mlf s THR 3 N -0.13 1.94 0.16 -0.18 -4.23 -1.26 -0.91 115.64 111.02 3mlf s THR 3 Ca 0.75 0.00 -0.13 0.00 -1.18 0.00 0.00 61.69 61.14 3mlf s THR 3 Cb -0.89 -2.86 0.05 0.00 1.34 0.00 0.00 72.50 70.14 3mlf s THR 3 CO 0.52 0.00 1.68 -0.07 -0.54 0.00 0.00 174.62 176.21 3mlf h LEU 4 N -1.63 0.79 -0.78 4.79 3.38 -1.93 -1.68 115.31 118.25 3mlf h LEU 4 Ca -0.46 -0.21 -0.00 0.00 0.09 0.00 0.00 57.88 57.30 3mlf h LEU 4 Cb 1.29 -0.21 -0.04 0.00 0.09 0.00 0.00 40.66 41.79 3mlf h LEU 4 CO 0.49 0.79 0.48 0.50 0.09 0.00 0.00 178.44 180.79 3mlf h LYS 5 N 0.74 1.05 -0.75 1.13 3.64 -1.94 -2.58 116.57 117.87 3mlf h LYS 5 Ca 0.17 -0.09 -0.04 0.00 -1.27 0.00 0.00 60.65 59.42 3mlf h LYS 5 Cb 0.28 -0.22 -0.03 0.00 -0.41 0.00 0.00 32.23 31.85 3mlf h LYS 5 CO -0.00 0.74 0.32 0.93 -2.27 0.00 0.00 179.45 179.16 3mlf h GLU 6 N 1.06 1.12 -0.99 1.90 5.08 -1.84 -0.68 114.58 120.23 3mlf h GLU 6 Ca 0.28 -0.19 0.05 0.00 -1.00 0.00 0.00 59.36 58.49 3mlf h GLU 6 Cb -0.05 -0.19 -0.06 0.00 0.50 0.00 0.00 28.75 28.95 3mlf h GLU 6 CO -0.05 0.90 0.65 -0.07 -1.00 0.00 0.00 179.01 179.43 3mlf h LEU 7 N 1.08 1.06 -0.05 1.33 3.38 -0.93 0.16 115.31 121.34 3mlf h LEU 7 Ca 0.25 -0.00 -0.25 0.00 0.09 0.00 0.00 57.88 57.97 3mlf h LEU 7 Cb 0.19 -0.23 0.02 0.00 0.09 0.00 0.00 40.66 40.72 3mlf h LEU 7 CO -0.02 0.71 -0.96 -0.09 0.09 0.00 0.00 178.44 178.17 3mlf h ARG 8 N 1.22 0.73 0.00 1.13 2.43 -1.15 -3.32 114.38 115.42 3mlf h ARG 8 Ca 0.40 -0.73 0.00 0.00 -0.81 0.00 0.00 59.98 58.85 3mlf h ARG 8 Cb 0.06 0.19 0.00 0.00 -0.42 0.00 0.00 29.97 29.80 3mlf h ARG 8 CO -0.14 1.31 -0.15 1.79 -1.51 0.00 0.00 179.97 181.27 3mlf h THR 9 N 0.44 0.00 0.00 0.20 1.35 -0.20 -2.34 112.91 112.35 3mlf h THR 9 Ca -0.11 -0.68 0.00 0.00 -0.55 0.00 0.00 66.41 65.07 3mlf h THR 9 Cb 1.61 1.60 0.00 0.00 -1.73 0.00 0.00 68.15 69.62 3mlf h THR 9 CO 0.19 0.00 0.11 0.44 -0.25 0.00 0.00 175.52 176.01 3mlf h ASP 10 N 0.00 0.00 0.00 5.36 3.32 -0.82 -2.52 116.42 121.76 3mlf h ASP 10 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 3mlf h ASP 10 Cb 0.84 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.39 3mlf h ASP 10 CO 0.00 0.00 -0.17 -1.22 -1.72 0.00 0.00 179.24 176.13 3mlf n TYR 11 N -2.53 0.00 -4.14 4.55 4.01 -0.90 -5.01 117.16 113.14 3mlf n TYR 11 Ca -0.02 -0.53 -0.32 0.00 -0.16 0.00 0.00 57.90 56.88 3mlf n TYR 11 Cb 0.16 -0.09 -0.03 0.00 -0.31 0.00 0.00 39.34 39.06 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 -0.73 -0.33 3.79 2.72 0.00 -0.95 -4.95 105.19 104.75 3mlf n GLY 12 Ca 0.08 0.14 -0.39 0.00 0.00 0.00 0.00 46.02 45.85 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 -7.17 4.49 0.94 0.99 1.43 -1.08 -5.04 118.68 113.24 3mlf s LEU 13 Ca 0.39 1.23 -0.13 0.00 -1.03 0.00 0.00 54.13 54.59 3mlf s LEU 13 Cb -0.21 -2.91 0.15 0.00 0.03 0.00 0.00 46.19 43.25 3mlf s LEU 13 CO 0.92 0.22 1.14 0.42 0.23 0.00 0.00 176.35 179.28 3mlf s THR 14 N -0.80 1.98 0.09 5.49 -4.23 -1.26 -4.68 115.64 112.23 3mlf s THR 14 Ca 0.30 0.00 0.24 0.00 -1.18 0.00 0.00 61.69 61.05 3mlf s THR 14 Cb -0.19 -2.72 0.25 0.00 1.34 0.00 0.00 72.50 71.17 3mlf s THR 14 CO 0.18 0.00 1.81 1.56 -0.54 0.00 0.00 174.62 177.64 3mlf h GLN 15 N -1.60 0.00 0.05 3.99 4.20 -1.98 -2.56 115.11 117.20 3mlf h GLN 15 Ca -0.50 0.00 -0.21 0.00 0.06 0.00 0.00 58.65 58.00 3mlf h GLN 15 Cb 1.33 0.00 0.02 0.00 0.30 0.00 0.00 27.48 29.13 3mlf h GLN 15 CO 0.59 0.21 -0.84 -0.22 -0.67 0.00 0.00 178.83 177.90 3mlf h LYS 16 N 0.00 0.49 -0.43 1.46 3.64 -1.92 -1.47 116.57 118.33 3mlf h LYS 16 Ca -0.00 -0.58 -0.07 0.00 -1.27 0.00 0.00 60.65 58.73 3mlf h LYS 16 Cb 0.77 0.18 -0.02 0.00 -0.41 0.00 0.00 32.23 32.75 3mlf h LYS 16 CO 0.03 1.22 -0.00 0.93 -2.27 0.00 0.00 179.45 179.35 3mlf h GLU 17 N 0.01 0.71 0.07 1.90 5.08 -1.90 0.96 114.58 121.41 3mlf h GLU 17 Ca -0.12 -0.18 -0.27 0.00 -1.00 0.00 0.00 59.36 57.80 3mlf h GLU 17 Cb 1.55 -0.09 0.01 0.00 0.50 0.00 0.00 28.75 30.73 3mlf h GLU 17 CO 0.16 0.73 -1.12 1.25 -1.00 0.00 0.00 179.01 179.03 3mlf h LEU 18 N 0.66 0.67 -0.31 1.33 5.85 -1.51 -0.34 115.31 121.66 3mlf h LEU 18 Ca 0.13 -0.60 0.01 0.00 0.84 0.00 0.00 57.88 58.26 3mlf h LEU 18 Cb 0.42 -0.21 -0.02 0.00 0.37 0.00 0.00 40.66 41.22 3mlf h LEU 18 CO 0.02 1.42 0.19 1.23 -0.34 0.00 0.00 178.44 180.95 3mlf h GLY 19 N 0.89 0.43 0.80 3.75 0.00 -1.01 0.35 103.07 108.29 3mlf h GLY 19 Ca -0.13 -0.14 0.03 0.00 0.00 0.00 0.00 47.33 47.08 3mlf h GLY 19 CO 0.20 0.13 0.17 -0.55 0.00 0.00 0.00 176.54 176.50 3mlf h ASP 20 N 0.38 0.25 -0.42 0.19 3.32 -0.73 0.22 116.42 119.63 3mlf h ASP 20 Ca 0.12 0.02 -0.00 0.00 0.02 0.00 0.00 57.03 57.19 3mlf h ASP 20 Cb -0.01 -0.03 -0.02 0.00 0.22 0.00 0.00 39.33 39.50 3mlf h ASP 20 CO -0.05 0.19 0.26 0.25 -1.72 0.00 0.00 179.24 178.16 3mlf h LEU 21 N 0.36 0.51 -2.67 1.55 5.85 -0.31 -2.44 115.31 118.16 3mlf h LEU 21 Ca 0.16 -0.02 0.00 0.00 0.84 0.00 0.00 57.88 58.85 3mlf h LEU 21 Cb 0.07 -0.13 0.00 0.00 0.37 0.00 0.00 40.66 40.98 3mlf h LEU 21 CO -0.12 0.39 0.00 0.49 -0.34 0.00 0.00 178.44 178.87 3mlf n PHE 22 N -4.45 0.84 -3.60 1.25 3.72 0.12 -4.94 117.46 110.40 3mlf n PHE 22 Ca 0.03 -0.45 -0.22 0.00 -0.05 0.00 0.00 57.45 56.77 3mlf n PHE 22 Cb 0.08 -0.00 0.07 0.00 -0.94 0.00 0.00 39.48 38.68 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 1.54 -6.70 -3.79 -1.08 4.01 -0.02 -4.98 118.16 107.13 3mlf n LYS 23 Ca 0.23 0.77 -0.13 0.00 -0.51 0.00 0.00 58.31 58.67 3mlf n LYS 23 Cb 0.60 -5.71 -0.09 0.00 -0.51 0.00 0.00 35.03 29.32 3mlf n LYS 23 CO 0.00 0.00 0.00 0.54 -1.11 0.00 0.00 177.40 176.83 3mlf s VAL 24 N -3.39 0.07 0.76 -0.18 0.11 0.56 -5.03 120.40 113.30 3mlf s VAL 24 Ca 0.31 -0.56 -0.12 0.00 -2.93 0.00 0.00 61.98 58.68 3mlf s VAL 24 Cb -0.14 -0.58 0.05 0.00 -1.53 0.00 0.00 36.38 34.18 3mlf s VAL 24 CO 0.76 -0.31 1.11 -0.94 -3.33 0.00 0.00 175.10 172.39 3mlf s SER 25 N -1.40 4.42 0.18 3.54 1.04 -1.26 -3.91 113.70 116.31 3mlf s SER 25 Ca -0.13 1.95 -0.19 0.00 0.48 0.00 0.00 55.95 58.05 3mlf s SER 25 Cb -0.06 -2.54 0.11 0.00 0.10 0.00 0.00 66.02 63.64 3mlf s SER 25 CO 0.03 -2.09 1.62 0.28 0.98 0.00 0.00 173.24 174.06 3mlf h SER 26 N -0.89 -0.75 -0.94 7.02 0.02 -1.90 -1.98 113.55 114.13 3mlf h SER 26 Ca -0.44 0.17 0.15 0.00 -0.84 0.00 0.00 61.79 60.82 3mlf h SER 26 Cb 1.24 0.40 -0.08 0.00 0.14 0.00 0.00 62.40 64.10 3mlf h SER 26 CO 0.51 -0.25 0.60 -0.09 -1.14 0.00 0.00 176.83 176.46 3mlf h ARG 27 N -0.13 0.75 -0.51 3.45 9.65 -1.92 -0.13 114.38 125.53 3mlf h ARG 27 Ca 0.21 -0.04 -0.05 0.00 -1.10 0.00 0.00 59.98 58.99 3mlf h ARG 27 Cb 0.46 -0.17 -0.02 0.00 -1.39 0.00 0.00 29.97 28.85 3mlf h ARG 27 CO -0.52 0.49 0.12 1.15 2.80 0.00 0.00 179.97 184.01 3mlf h THR 28 N 0.77 1.24 -0.38 0.20 2.02 -1.72 -0.21 112.91 114.83 3mlf h THR 28 Ca 0.48 -0.86 -0.00 0.00 0.77 0.00 0.00 66.41 66.79 3mlf h THR 28 Cb 0.71 0.82 -0.02 0.00 -1.74 0.00 0.00 68.15 67.92 3mlf h THR 28 CO -0.24 0.31 0.22 0.40 0.37 0.00 0.00 175.52 176.58 3mlf h ILE 29 N 0.71 1.13 -0.13 3.11 1.08 -0.85 -2.81 117.51 119.76 3mlf h ILE 29 Ca 0.16 -0.32 0.05 0.00 -0.39 0.00 0.00 64.86 64.35 3mlf h ILE 29 Cb 0.34 0.66 -0.06 0.00 -3.07 0.00 0.00 36.82 34.69 3mlf h ILE 29 CO 0.00 0.14 -0.30 1.56 -0.69 0.00 0.00 178.15 178.85 3mlf h GLN 30 N 0.49 -0.36 -1.09 2.37 4.20 -0.99 -0.26 115.11 119.47 3mlf h GLN 30 Ca 0.13 0.02 0.00 0.00 0.06 0.00 0.00 58.65 58.87 3mlf h GLN 30 Cb 0.02 0.08 0.00 0.00 0.30 0.00 0.00 27.48 27.89 3mlf h GLN 30 CO -0.02 -0.24 0.00 0.09 -0.67 0.00 0.00 178.83 177.98 3mlf n ASN 31 N -5.40 0.00 0.00 1.46 3.02 -0.12 -0.98 115.26 113.24 3mlf n ASN 31 Ca -0.03 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.52 3mlf n ASN 31 Cb 0.32 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.49 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 0.72 0.00 0.20 3.52 1.02 -0.11 -1.08 120.64 124.91 3mlf n GLU 33 Ca 0.00 0.00 -0.15 0.00 -0.02 0.00 0.00 57.16 56.99 3mlf n GLU 33 Cb 0.00 0.00 -0.08 0.00 -0.02 0.00 0.00 31.44 31.34 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 -0.46 -2.07 3.49 1.57 -1.31 -3.46 116.57 114.34 3mlf h LYS 34 Ca 0.00 0.03 -0.21 0.00 -1.87 0.00 0.00 60.65 58.60 3mlf h LYS 34 Cb 0.00 0.10 -0.31 0.00 0.08 0.00 0.00 32.23 32.10 3mlf h LYS 34 CO 0.00 -0.23 -0.53 0.34 -0.57 0.00 0.00 179.45 178.46 3mlf s ASP 35 N -4.86 0.63 0.00 0.86 2.15 -0.25 -1.96 116.67 113.24 3mlf s ASP 35 Ca -0.15 0.02 0.21 0.00 0.43 0.00 0.00 52.55 53.06 3mlf s ASP 35 Cb 0.04 0.89 0.37 0.00 -0.30 0.00 0.00 42.92 43.91 3mlf s ASP 35 CO 0.61 -0.31 1.33 -1.54 -0.17 0.00 0.00 175.17 175.08 3mlf n SER 36 N 5.35 3.26 -0.44 -0.34 3.41 -0.10 -4.58 113.62 120.17 3mlf n SER 36 Ca -0.04 -1.94 0.36 0.00 -0.26 0.00 0.00 58.87 56.99 3mlf n SER 36 Cb 0.50 -0.21 0.66 0.00 -0.26 0.00 0.00 64.21 64.89 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 4.03 0.19 -0.06 6.66 2.02 -1.92 0.31 112.91 124.15 3mlf h THR 37 Ca 0.00 -0.04 -0.00 0.00 0.77 0.00 0.00 66.41 67.14 3mlf h THR 37 Cb 0.91 0.06 -0.00 0.00 -1.74 0.00 0.00 68.15 67.39 3mlf h THR 37 CO 0.00 0.02 -0.03 0.59 0.37 0.00 0.00 175.52 176.47 3mlf n ASN 38 N -4.57 2.63 -4.63 4.18 4.13 -1.26 -4.99 115.26 110.74 3mlf n ASN 38 Ca 0.35 -3.14 -0.46 0.00 1.68 0.00 0.00 54.58 53.01 3mlf n ASN 38 Cb 1.40 -0.46 -0.03 0.00 -1.54 0.00 0.00 39.78 39.14 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 -1.23 1.03 -2.81 2.41 3.06 0.10 -4.92 119.36 117.01 3mlf n ILE 39 Ca 0.18 -0.26 -0.40 0.00 -2.50 0.00 0.00 62.75 59.77 3mlf n ILE 39 Cb 0.70 -1.21 -0.06 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 -0.52 4.77 0.53 9.51 1.02 -1.26 -4.93 119.74 128.87 3mlf s LYS 40 Ca 0.69 1.40 0.30 0.00 0.02 0.00 0.00 55.97 58.38 3mlf s LYS 40 Cb -0.72 -3.29 1.45 0.00 -0.52 0.00 0.00 37.83 34.75 3mlf s LYS 40 CO 0.52 0.50 1.91 0.22 -0.92 0.00 0.00 175.35 177.58 3mlf h ASP 41 N 4.35 0.02 0.59 2.83 3.58 -1.98 0.40 116.42 126.20 3mlf h ASP 41 Ca -0.45 0.00 -0.07 0.00 0.42 0.00 0.00 57.03 56.93 3mlf h ASP 41 Cb 1.20 -0.00 -0.01 0.00 1.72 0.00 0.00 39.33 42.24 3mlf h ASP 41 CO 0.68 0.01 -0.32 0.77 -2.88 0.00 0.00 179.24 177.50 3mlf h SER 42 N 0.02 0.00 0.14 2.28 4.64 -1.99 -0.64 113.55 117.99 3mlf h SER 42 Ca 0.39 0.00 -0.21 0.00 -0.47 0.00 0.00 61.79 61.50 3mlf h SER 42 Cb 1.53 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 63.63 3mlf h SER 42 CO -0.01 0.32 -0.97 0.25 -0.87 0.00 0.00 176.83 175.55 3mlf h LEU 43 N 0.00 0.45 -1.19 5.97 5.85 -1.35 -3.32 115.31 121.72 3mlf h LEU 43 Ca -0.00 -0.93 0.12 0.00 0.84 0.00 0.00 57.88 57.91 3mlf h LEU 43 Cb 0.70 -0.15 -0.07 0.00 0.37 0.00 0.00 40.66 41.51 3mlf h LEU 43 CO 0.04 1.45 0.59 0.25 -0.34 0.00 0.00 178.44 180.43 3mlf h LEU 44 N -0.36 0.77 0.00 2.25 6.46 -1.02 -1.51 115.31 121.92 3mlf h LEU 44 Ca -0.18 0.04 0.00 0.00 -0.12 0.00 0.00 57.88 57.61 3mlf h LEU 44 Cb 1.68 -0.12 0.00 0.00 -0.73 0.00 0.00 40.66 41.49 3mlf h LEU 44 CO 0.13 0.42 -0.13 0.77 -0.62 0.00 0.00 178.44 179.01 3mlf h SER 45 N 0.83 0.00 -0.11 1.25 4.64 -1.26 -2.60 113.55 116.30 3mlf h SER 45 Ca 0.45 -0.02 -0.13 0.00 -0.47 0.00 0.00 61.79 61.62 3mlf h SER 45 Cb 0.56 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 62.65 3mlf h SER 45 CO -0.21 0.01 -0.45 0.11 -0.87 0.00 0.00 176.83 175.42 3mlf h LYS 46 N 0.00 0.50 -1.49 4.77 1.57 -1.38 -0.90 116.57 119.63 3mlf h LYS 46 Ca 0.00 -0.39 0.00 0.00 -1.87 0.00 0.00 60.65 58.39 3mlf h LYS 46 Cb 0.88 0.07 0.00 0.00 0.08 0.00 0.00 32.23 33.27 3mlf h LYS 46 CO 0.00 1.01 0.00 0.66 -0.57 0.00 0.00 179.45 180.55 3mlf n TYR 47 N -4.28 0.00 0.00 -1.35 4.02 -0.98 -0.97 117.16 113.60 3mlf n TYR 47 Ca -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.81 3mlf n TYR 47 Cb 0.57 -0.07 0.00 0.00 -0.02 0.00 0.00 39.34 39.82 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 0.81 0.00 0.06 7.72 2.88 -0.34 -2.27 113.62 122.48 3mlf n SER 49 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 3mlf n SER 49 Cb 0.00 0.00 0.32 0.00 -0.75 0.00 0.00 64.21 63.78 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 1.39 -0.47 -1.46 0.00 -1.32 -2.99 119.26 114.40 3mlf h ALA 50 Ca 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 54.91 54.68 3mlf h ALA 50 Cb 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.67 3mlf h ALA 50 CO 0.00 0.42 0.00 1.19 0.00 0.00 0.00 179.25 180.86 3mlf n PHE 51 N -4.25 0.68 -4.11 0.00 3.72 -0.96 -4.98 117.46 107.55 3mlf n PHE 51 Ca 0.00 -0.52 -0.36 0.00 -0.05 0.00 0.00 57.45 56.53 3mlf n PHE 51 Cb 0.28 -0.04 -0.03 0.00 -0.94 0.00 0.00 39.48 38.76 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 0.84 -1.68 -4.41 4.37 5.15 -1.13 -4.99 115.26 113.40 3mlf n ASN 52 Ca 0.16 -1.22 -0.29 0.00 -0.60 0.00 0.00 54.58 52.64 3mlf n ASN 52 Cb 0.52 -2.05 -0.13 0.00 -0.53 0.00 0.00 39.78 37.60 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 -3.92 2.38 0.51 3.44 -7.23 -1.26 -5.06 120.40 109.25 3mlf s VAL 53 Ca 0.22 -1.75 -0.07 0.00 -1.81 0.00 0.00 61.98 58.57 3mlf s VAL 53 Cb -0.11 -2.07 -0.04 0.00 0.56 0.00 0.00 36.38 34.71 3mlf s VAL 53 CO 0.96 0.06 0.84 -0.54 -0.31 0.00 0.00 175.10 176.11 3mlf s LYS 54 N -2.16 3.59 0.23 4.82 1.02 -1.26 -4.70 119.74 121.28 3mlf s LYS 54 Ca 0.16 0.37 -0.12 0.00 0.02 0.00 0.00 55.97 56.39 3mlf s LYS 54 Cb -0.10 -2.30 0.31 0.00 -0.52 0.00 0.00 37.83 35.22 3mlf s LYS 54 CO 0.07 -0.27 1.60 -0.92 -0.92 0.00 0.00 175.35 174.90 3mlf h TYR 55 N 0.22 -0.49 0.00 3.18 3.20 -1.98 0.96 116.97 122.05 3mlf h TYR 55 Ca -0.46 0.07 0.00 0.00 3.14 0.00 0.00 58.73 61.48 3mlf h TYR 55 Cb 1.20 0.34 0.00 0.00 1.54 0.00 0.00 36.73 39.81 3mlf h TYR 55 CO 0.60 -0.35 0.00 -0.44 -1.64 0.00 0.00 178.16 176.34 3mlf h ASP 56 N -0.02 0.00 1.35 -2.11 3.32 -1.94 -2.26 116.42 114.77 3mlf h ASP 56 Ca 0.36 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.41 3mlf h ASP 56 Cb 0.57 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.12 3mlf h ASP 56 CO -0.81 0.00 0.00 0.44 -1.72 0.00 0.00 179.24 177.15 3mlf h ASP 57 N 0.00 0.00 -3.06 6.45 3.32 -1.03 -3.02 116.42 119.08 3mlf h ASP 57 Ca 0.00 0.00 -0.62 0.00 0.02 0.00 0.00 57.03 56.43 3mlf h ASP 57 Cb 0.26 0.00 -0.09 0.00 0.22 0.00 0.00 39.33 39.71 3mlf h ASP 57 CO 0.00 0.00 -0.42 -0.63 -1.72 0.00 0.00 179.24 176.47 3mlf s ILE 58 N -3.35 5.38 -0.15 0.35 1.01 -0.85 -1.69 121.20 121.89 3mlf s ILE 58 Ca 0.05 0.35 -0.22 0.00 0.00 0.00 0.00 60.65 60.83 3mlf s ILE 58 Cb 0.09 -3.51 -0.03 0.00 0.01 0.00 0.00 42.46 39.01 3mlf s ILE 58 CO 0.56 0.49 0.68 0.12 0.00 0.00 0.00 174.94 176.79 3mlf s PHE 59 N -0.16 3.45 0.01 3.97 5.36 -0.09 -4.58 117.98 125.94 3mlf s PHE 59 Ca 0.14 1.08 0.07 0.00 -0.96 0.00 0.00 56.93 57.26 3mlf s PHE 59 Cb -0.12 -2.82 -0.03 0.00 -0.34 0.00 0.00 43.02 39.71 3mlf s PHE 59 CO 0.03 -0.09 -0.22 -0.51 -1.46 0.00 0.00 175.22 172.97 3mlf s LEU 60 N 1.55 2.36 0.00 6.12 2.01 -1.26 -4.31 118.68 125.15 3mlf s LEU 60 Ca 0.33 -0.44 0.00 0.00 0.01 0.00 0.00 54.13 54.03 3mlf s LEU 60 Cb -0.16 -1.42 0.00 0.00 0.01 0.00 0.00 46.19 44.62 3mlf s LEU 60 CO 0.13 0.29 0.00 0.61 1.01 0.00 0.00 176.35 178.39 3mlf n GLY 61 N 1.99 -1.20 3.38 -3.19 0.00 -1.26 -4.92 105.19 99.99 3mlf n GLY 61 Ca -0.16 -1.14 -0.23 0.00 0.00 0.00 0.00 46.02 44.48 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 2.05 0.60 0.11 1.61 0.23 -1.26 -0.93 115.26 117.68 3mlf n ASN 62 Ca 0.00 -1.69 0.03 0.00 -0.53 0.00 0.00 54.58 52.39 3mlf n ASN 62 Cb 0.00 -0.74 0.41 0.00 -2.08 0.00 0.00 39.78 37.38 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 0.26 0.12 -3.83 4.81 -1.76 -0.45 114.58 113.74 3mlf h GLU 63 Ca -0.34 -0.05 -0.19 0.00 -0.13 0.00 0.00 59.36 58.66 3mlf h GLU 63 Cb 1.05 -0.04 0.01 0.00 0.63 0.00 0.00 28.75 30.40 3mlf h GLU 63 CO 0.29 0.35 -0.88 -0.92 -0.73 0.00 0.00 179.01 177.11 3mlf h TYR 64 N 0.25 0.45 -0.93 0.92 3.20 -1.93 -2.56 116.97 116.37 3mlf h TYR 64 Ca 0.06 -0.33 0.26 0.00 3.14 0.00 0.00 58.73 61.86 3mlf h TYR 64 Cb 0.29 -0.02 -0.14 0.00 1.54 0.00 0.00 36.73 38.40 3mlf h TYR 64 CO 0.00 1.34 0.40 0.93 -1.64 0.00 0.00 178.16 179.20 3mlf h GLU 65 N -0.44 0.30 -0.38 1.82 5.08 -1.88 -0.08 114.58 119.00 3mlf h GLU 65 Ca -0.17 -0.02 -0.02 0.00 -1.00 0.00 0.00 59.36 58.15 3mlf h GLU 65 Cb 1.59 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 30.76 3mlf h GLU 65 CO 0.10 0.20 0.17 -0.91 -1.00 0.00 0.00 179.01 177.57 3mlf h ASN 66 N 0.31 0.52 -0.47 1.42 2.35 -1.01 -2.11 115.58 116.58 3mlf h ASN 66 Ca 0.62 -0.15 -0.03 0.00 -0.55 0.00 0.00 56.30 56.19 3mlf h ASN 66 Cb 1.29 -0.13 -0.02 0.00 0.05 0.00 0.00 38.32 39.51 3mlf h ASN 66 CO -0.60 0.52 0.17 0.15 -1.65 0.00 0.00 177.43 176.02 3mlf h PHE 67 N 0.48 0.74 -0.31 1.19 3.57 -0.75 -0.09 116.94 121.76 3mlf h PHE 67 Ca 0.13 -0.06 -0.09 0.00 3.53 0.00 0.00 57.97 61.48 3mlf h PHE 67 Cb 0.15 -0.22 -0.02 0.00 2.79 0.00 0.00 35.95 38.66 3mlf h PHE 67 CO -0.01 0.64 -0.17 0.28 -2.23 0.00 0.00 178.31 176.82 3mlf h VAL 68 N 0.62 1.25 0.02 1.41 2.07 -1.02 -0.64 116.25 119.96 3mlf h VAL 68 Ca 0.15 -1.16 -0.00 0.00 0.82 0.00 0.00 66.70 66.51 3mlf h VAL 68 Cb 0.23 1.20 0.00 0.00 -1.52 0.00 0.00 31.29 31.20 3mlf h VAL 68 CO -0.01 0.38 -0.01 0.15 0.02 0.00 0.00 177.57 178.10 3mlf h PHE 69 N 0.51 -0.02 0.05 1.57 3.57 -1.01 -0.19 116.94 121.42 3mlf h PHE 69 Ca 0.08 -0.00 0.02 0.00 3.53 0.00 0.00 57.97 61.61 3mlf h PHE 69 Cb 0.59 0.01 -0.04 0.00 2.79 0.00 0.00 35.95 39.30 3mlf h PHE 69 CO 0.02 0.50 -0.25 1.15 -2.23 0.00 0.00 178.31 177.50 3mlf h THR 70 N -0.56 0.44 -0.61 4.41 2.02 -0.95 -1.53 112.91 116.12 3mlf h THR 70 Ca -0.00 0.00 0.09 0.00 0.77 0.00 0.00 66.41 67.26 3mlf h THR 70 Cb 0.53 0.44 -0.07 0.00 -1.74 0.00 0.00 68.15 67.32 3mlf h THR 70 CO 0.00 0.00 0.26 -1.13 0.37 0.00 0.00 175.52 175.02 3mlf h ASN 71 N -0.41 0.29 0.18 4.18 -1.24 -1.09 -2.56 115.58 114.92 3mlf h ASN 71 Ca 0.05 0.07 -0.07 0.00 0.71 0.00 0.00 56.30 57.05 3mlf h ASN 71 Cb 0.47 0.03 -0.01 0.00 0.73 0.00 0.00 38.32 39.54 3mlf h ASN 71 CO -0.18 0.18 -0.27 0.44 -1.29 0.00 0.00 177.43 176.31 3mlf h ASP 72 N 0.46 0.15 0.66 1.15 3.32 -0.58 -1.89 116.42 119.70 3mlf h ASP 72 Ca 0.30 -0.04 -0.03 0.00 0.02 0.00 0.00 57.03 57.28 3mlf h ASP 72 Cb 0.34 -0.04 0.00 0.00 0.22 0.00 0.00 39.33 39.85 3mlf h ASP 72 CO -0.28 0.43 -0.36 0.50 -1.72 0.00 0.00 179.24 177.81 3mlf h LYS 73 N 0.14 -0.91 -0.67 3.56 3.64 -0.89 -0.68 116.57 120.76 3mlf h LYS 73 Ca 0.02 0.06 0.04 0.00 -1.27 0.00 0.00 60.65 59.50 3mlf h LYS 73 Cb 0.55 0.21 -0.04 0.00 -0.41 0.00 0.00 32.23 32.54 3mlf h LYS 73 CO 0.04 -0.61 0.44 -0.22 -2.27 0.00 0.00 179.45 176.83 3mlf h LYS 74 N -0.95 0.77 -0.11 1.90 3.64 -1.31 -1.16 116.57 119.35 3mlf h LYS 74 Ca -0.09 -0.05 -0.17 0.00 -1.27 0.00 0.00 60.65 59.08 3mlf h LYS 74 Cb 0.75 -0.17 -0.01 0.00 -0.41 0.00 0.00 32.23 32.39 3mlf h LYS 74 CO 0.12 0.51 -0.65 0.87 -2.27 0.00 0.00 179.45 178.02 3mlf h LYS 75 N 0.79 0.43 0.19 1.90 1.57 -1.01 -2.87 116.57 117.57 3mlf h LYS 75 Ca 0.27 -0.31 0.01 0.00 -1.87 0.00 0.00 60.65 58.75 3mlf h LYS 75 Cb 0.08 0.05 -0.04 0.00 0.08 0.00 0.00 32.23 32.41 3mlf h LYS 75 CO -0.08 0.93 -0.35 0.77 -0.57 0.00 0.00 179.45 180.16 3mlf h SER 76 N 0.31 -0.99 -0.48 0.86 0.02 -0.10 0.14 113.55 113.31 3mlf h SER 76 Ca -0.02 0.10 0.10 0.00 -0.84 0.00 0.00 61.79 61.14 3mlf h SER 76 Cb 1.21 0.36 -0.09 0.00 0.14 0.00 0.00 62.40 64.02 3mlf h SER 76 CO 0.11 -0.45 -0.11 0.40 -1.14 0.00 0.00 176.83 175.65 3mlf h ILE 77 N -0.62 0.53 -0.41 3.27 1.08 -1.22 0.93 117.51 121.07 3mlf h ILE 77 Ca 0.01 -0.00 -0.14 0.00 -0.39 0.00 0.00 64.86 64.34 3mlf h ILE 77 Cb 0.62 0.51 -0.01 0.00 -3.07 0.00 0.00 36.82 34.87 3mlf h ILE 77 CO -0.16 0.00 -0.31 0.40 -0.69 0.00 0.00 178.15 177.40 3mlf h ILE 78 N 0.01 1.27 0.52 -0.67 2.04 -1.37 -1.85 117.51 117.47 3mlf h ILE 78 Ca 0.23 -1.47 -0.03 0.00 1.00 0.00 0.00 64.86 64.60 3mlf h ILE 78 Cb 0.36 1.28 0.01 0.00 -0.74 0.00 0.00 36.82 37.72 3mlf h ILE 78 CO -0.49 0.50 -0.25 -0.07 0.00 0.00 0.00 178.15 177.83 3mlf h LEU 79 N 0.76 -0.59 -0.57 1.44 4.07 -0.31 -2.54 115.31 117.57 3mlf h LEU 79 Ca 0.08 -0.04 0.11 0.00 0.08 0.00 0.00 57.88 58.11 3mlf h LEU 79 Cb 0.88 0.15 -0.08 0.00 1.08 0.00 0.00 40.66 42.69 3mlf h LEU 79 CO 0.08 -0.32 0.10 0.00 -1.08 0.00 0.00 178.44 177.21 3mlf h ALA 80 N -0.44 0.65 -0.09 1.53 0.00 -0.81 -0.01 119.26 120.09 3mlf h ALA 80 Ca -0.07 0.13 0.04 0.00 0.00 0.00 0.00 54.91 55.01 3mlf h ALA 80 Cb 0.60 0.20 -0.05 0.00 0.00 0.00 0.00 17.79 18.54 3mlf h ALA 80 CO 0.12 -0.33 -0.18 0.35 0.00 0.00 0.00 179.25 179.21 3mlf h PHE 81 N 0.22 -0.48 0.00 0.00 3.57 -1.37 -2.82 116.94 116.06 3mlf h PHE 81 Ca 0.30 0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.82 3mlf h PHE 81 Cb 0.44 0.23 -0.00 0.00 2.79 0.00 0.00 35.95 39.41 3mlf h PHE 81 CO -0.26 -0.26 -0.02 0.87 -2.23 0.00 0.00 178.31 176.40 3mlf h LYS 82 N -0.25 0.00 -0.40 1.11 1.79 -0.56 -1.53 116.57 116.72 3mlf h LYS 82 Ca 0.08 0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 58.54 3mlf h LYS 82 Cb 0.37 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 31.01 3mlf h LYS 82 CO -0.24 0.02 0.20 0.93 -1.08 0.00 0.00 179.45 179.29 3mlf h GLU 83 N 0.00 0.58 0.00 3.15 5.08 -1.15 -3.52 114.58 118.72 3mlf h GLU 83 Ca -0.00 -0.08 0.00 0.00 -1.00 0.00 0.00 59.36 58.28 3mlf h GLU 83 Cb 0.07 -0.10 0.00 0.00 0.50 0.00 0.00 28.75 29.21 3mlf h GLU 83 CO 0.00 0.50 0.00 1.63 -1.00 0.00 0.00 179.01 180.15