#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dvt n ALA 6 N 0.00 -2.05 -3.54 3.14 0.00 -1.26 -4.79 120.51 112.01 3dvt n ALA 6 Ca 0.00 0.10 -0.34 0.00 0.00 0.00 0.00 53.44 53.20 3dvt n ALA 6 Cb 0.00 -1.66 -0.15 0.00 0.00 0.00 0.00 19.45 17.65 3dvt n ALA 6 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 3dvt s VAL 7 N -1.62 2.94 -0.40 0.00 1.01 -0.49 -4.99 120.40 116.84 3dvt s VAL 7 Ca 0.62 -0.66 -0.15 0.00 0.00 0.00 0.00 61.98 61.79 3dvt s VAL 7 Cb -0.58 -2.29 0.01 0.00 0.00 0.00 0.00 36.38 33.53 3dvt s VAL 7 CO 0.60 0.48 0.32 -0.63 0.00 0.00 0.00 175.10 175.87 3dvt s ILE 8 N 1.12 5.22 -0.12 2.22 1.01 -1.26 -0.31 121.20 129.09 3dvt s ILE 8 Ca 0.01 -0.51 -0.08 0.00 0.00 0.00 0.00 60.65 60.07 3dvt s ILE 8 Cb -0.14 -3.92 -0.06 0.00 0.01 0.00 0.00 42.46 38.35 3dvt s ILE 8 CO -0.03 -0.28 0.08 0.50 0.00 0.00 0.00 174.94 175.20 3dvt h LYS 9 N 8.62 0.00 -4.42 2.79 1.63 -1.62 -3.47 116.57 120.11 3dvt h LYS 9 Ca -0.28 0.00 -0.36 0.00 -0.85 0.00 0.00 60.65 59.16 3dvt h LYS 9 Cb 1.12 0.00 -0.29 0.00 -0.60 0.00 0.00 32.23 32.46 3dvt h LYS 9 CO 0.73 0.21 -0.77 -0.80 -3.45 0.00 0.00 179.45 175.37 3dvt s ASN 10 N -5.78 0.83 -0.13 4.20 0.01 -1.00 -5.02 114.94 108.04 3dvt s ASN 10 Ca -0.08 -0.13 -0.13 0.00 -0.71 0.00 0.00 52.86 51.82 3dvt s ASN 10 Cb 0.00 -0.15 0.04 0.00 0.41 0.00 0.00 41.25 41.55 3dvt s ASN 10 CO 0.19 0.06 0.36 0.00 -1.51 0.00 0.00 177.10 176.20 3dvt s ALA 11 N 0.02 -0.90 -0.48 0.60 0.00 -1.26 -0.36 121.76 119.38 3dvt s ALA 11 Ca 0.00 1.01 0.03 0.00 0.00 0.00 0.00 51.96 53.00 3dvt s ALA 11 Cb -0.05 -0.58 0.15 0.00 0.00 0.00 0.00 23.12 22.65 3dvt s ALA 11 CO -0.00 -0.17 0.32 0.34 0.00 0.00 0.00 175.76 176.25 3dvt s ASP 12 N 0.16 3.23 -0.27 0.00 2.15 -0.13 -5.02 116.67 116.79 3dvt s ASP 12 Ca -0.00 -3.00 -0.28 0.00 0.43 0.00 0.00 52.55 49.70 3dvt s ASP 12 Cb -0.03 -0.95 0.18 0.00 -0.30 0.00 0.00 42.92 41.82 3dvt s ASP 12 CO 0.01 -0.20 1.30 -0.32 -0.17 0.00 0.00 175.17 175.78 3dvt s MET 13 N -0.08 0.18 0.59 4.34 1.75 -1.26 -1.58 119.30 123.24 3dvt s MET 13 Ca 0.24 0.08 -0.17 0.00 -1.25 0.00 0.00 55.69 54.59 3dvt s MET 13 Cb -0.12 0.08 -0.03 0.00 2.84 0.00 0.00 34.83 37.60 3dvt s MET 13 CO -0.09 -0.05 1.08 -1.54 -0.65 0.00 0.00 175.02 173.77 3dvt s SER 14 N -0.72 5.64 0.27 1.11 1.04 -1.26 -4.81 113.70 114.96 3dvt s SER 14 Ca 0.06 1.94 -0.02 0.00 0.48 0.00 0.00 55.95 58.41 3dvt s SER 14 Cb -0.02 -2.55 0.43 0.00 0.10 0.00 0.00 66.02 63.98 3dvt s SER 14 CO -0.08 -1.27 1.86 -0.33 0.98 0.00 0.00 173.24 174.40 3dvt h GLU 15 N 0.57 1.05 -0.51 4.02 5.08 -2.01 0.50 114.58 123.28 3dvt h GLU 15 Ca -0.48 -0.06 -0.12 0.00 -1.00 0.00 0.00 59.36 57.70 3dvt h GLU 15 Cb 1.23 -0.24 -0.02 0.00 0.50 0.00 0.00 28.75 30.23 3dvt h GLU 15 CO 0.57 0.69 -0.16 0.93 -1.00 0.00 0.00 179.01 180.04 3dvt h GLU 16 N 1.08 1.01 -0.13 2.33 3.07 -1.99 -0.49 114.58 119.45 3dvt h GLU 16 Ca 0.44 -0.40 -0.16 0.00 -0.50 0.00 0.00 59.36 58.74 3dvt h GLU 16 Cb 0.26 -0.05 -0.01 0.00 -0.84 0.00 0.00 28.75 28.12 3dvt h GLU 16 CO -0.20 1.08 -0.60 1.98 -1.40 0.00 0.00 179.01 179.88 3dvt h MET 17 N 0.88 0.45 -0.37 2.33 4.05 -1.82 -1.79 114.93 118.64 3dvt h MET 17 Ca 0.13 -0.30 0.03 0.00 -0.28 0.00 0.00 59.70 59.27 3dvt h MET 17 Cb 0.73 0.04 -0.03 0.00 -0.80 0.00 0.00 31.60 31.54 3dvt h MET 17 CO 0.06 0.91 0.18 1.96 0.23 0.00 0.00 176.91 180.25 3dvt h GLN 18 N 0.34 0.37 -0.11 0.39 4.20 -0.68 -0.96 115.11 118.65 3dvt h GLN 18 Ca -0.00 -0.02 -0.13 0.00 0.06 0.00 0.00 58.65 58.55 3dvt h GLN 18 Cb 1.13 -0.08 -0.01 0.00 0.30 0.00 0.00 27.48 28.82 3dvt h GLN 18 CO 0.11 0.24 -0.51 0.37 -0.67 0.00 0.00 178.83 178.36 3dvt h GLN 19 N 0.38 0.29 0.00 1.46 5.75 -0.99 -2.32 115.11 119.68 3dvt h GLN 19 Ca 0.16 -0.17 -0.09 0.00 -0.15 0.00 0.00 58.65 58.40 3dvt h GLN 19 Cb 0.07 0.01 -0.01 0.00 1.07 0.00 0.00 27.48 28.62 3dvt h GLN 19 CO -0.11 0.74 -0.44 0.22 -2.65 0.00 0.00 178.83 176.58 3dvt h ASP 20 N 0.23 0.00 0.14 -0.69 3.58 -1.00 -0.00 116.42 118.68 3dvt h ASP 20 Ca 0.01 0.00 -0.15 0.00 0.42 0.00 0.00 57.03 57.31 3dvt h ASP 20 Cb 0.98 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 42.03 3dvt h ASP 20 CO 0.08 0.44 -0.55 0.00 -2.88 0.00 0.00 179.24 176.33 3dvt h ALA 21 N 1.56 0.78 -0.10 -0.78 0.00 -0.81 -0.89 119.26 119.02 3dvt h ALA 21 Ca -0.00 -0.51 -0.07 0.00 0.00 0.00 0.00 54.91 54.32 3dvt h ALA 21 Cb 0.96 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.66 3dvt h ALA 21 CO 0.06 0.69 -0.21 0.28 0.00 0.00 0.00 179.25 180.07 3dvt h VAL 22 N 0.33 1.39 -0.54 0.00 2.07 -1.12 -1.34 116.25 117.04 3dvt h VAL 22 Ca 0.00 -1.50 0.02 0.00 0.82 0.00 0.00 66.70 66.04 3dvt h VAL 22 Cb 1.07 2.11 -0.03 0.00 -1.52 0.00 0.00 31.29 32.92 3dvt h VAL 22 CO 0.10 0.43 0.34 0.44 0.02 0.00 0.00 177.57 178.90 3dvt h ASP 23 N -0.11 0.57 -0.44 0.57 3.32 -1.00 -1.00 116.42 118.33 3dvt h ASP 23 Ca 0.00 -0.01 -0.11 0.00 0.02 0.00 0.00 57.03 56.94 3dvt h ASP 23 Cb 0.80 -0.13 -0.01 0.00 0.22 0.00 0.00 39.33 40.21 3dvt h ASP 23 CO 0.05 0.41 -0.16 0.00 -1.72 0.00 0.00 179.24 177.82 3dvt h ALA 25 N 0.85 1.24 0.14 0.00 0.00 -1.14 -1.19 119.26 119.16 3dvt h ALA 25 Ca 0.10 -0.41 -0.01 0.00 0.00 0.00 0.00 54.91 54.60 3dvt h ALA 25 Cb 0.72 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.43 3dvt h ALA 25 CO 0.05 0.57 -0.07 1.15 0.00 0.00 0.00 179.25 180.95 3dvt h THR 26 N 0.02 0.88 -0.69 0.00 2.02 -0.95 -2.04 112.91 112.15 3dvt h THR 26 Ca -0.00 -0.07 -0.05 0.00 0.77 0.00 0.00 66.41 67.06 3dvt h THR 26 Cb 0.80 0.93 -0.03 0.00 -1.74 0.00 0.00 68.15 68.11 3dvt h THR 26 CO 0.06 0.02 0.24 1.56 0.37 0.00 0.00 175.52 177.77 3dvt h GLN 27 N -0.22 1.04 -0.56 6.66 4.20 -1.23 -2.70 115.11 122.31 3dvt h GLN 27 Ca -0.02 -0.20 0.02 0.00 0.06 0.00 0.00 58.65 58.52 3dvt h GLN 27 Cb 0.17 -0.16 -0.03 0.00 0.30 0.00 0.00 27.48 27.76 3dvt h GLN 27 CO 0.03 0.87 0.37 0.00 -0.67 0.00 0.00 178.83 179.43 3dvt h ALA 28 N 1.25 1.67 0.00 3.87 0.00 -1.08 -2.65 119.26 122.32 3dvt h ALA 28 Ca 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.11 3dvt h ALA 28 Cb 0.25 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 17.84 3dvt h ALA 28 CO -0.01 0.28 -0.48 -0.07 0.00 0.00 0.00 179.25 178.97 3dvt h LEU 29 N 0.69 0.00 -0.13 0.00 3.38 -1.05 -0.30 115.31 117.91 3dvt h LEU 29 Ca 0.22 -0.09 -0.23 0.00 0.09 0.00 0.00 57.88 57.87 3dvt h LEU 29 Cb 0.02 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.76 3dvt h LEU 29 CO -0.05 0.04 -1.00 -0.33 0.09 0.00 0.00 178.44 177.19 3dvt h GLU 30 N 0.00 0.30 0.04 1.13 4.39 -1.26 -3.37 114.58 115.82 3dvt h GLU 30 Ca 0.00 -0.37 -0.32 0.00 0.34 0.00 0.00 59.36 59.01 3dvt h GLU 30 Cb 0.85 0.12 -0.04 0.00 -0.10 0.00 0.00 28.75 29.57 3dvt h GLU 30 CO 0.00 1.09 -1.84 1.63 -1.16 0.00 0.00 179.01 178.72 3dvt n LYS 31 N -3.66 0.68 -4.91 2.33 5.02 -1.10 -4.98 118.16 111.53 3dvt n LYS 31 Ca -0.06 0.27 -0.26 0.00 -2.02 0.00 0.00 58.31 56.24 3dvt n LYS 31 Cb 0.87 -1.75 -0.15 0.00 -0.02 0.00 0.00 35.03 33.98 3dvt n LYS 31 CO 0.00 0.00 0.00 0.71 -0.52 0.00 0.00 177.40 177.59 3dvt s TYR 32 N -2.58 1.78 -0.21 2.13 2.02 -0.13 -5.03 117.35 115.33 3dvt s TYR 32 Ca -0.11 -0.34 0.08 0.00 -0.37 0.00 0.00 57.07 56.33 3dvt s TYR 32 Cb 0.07 -1.13 -0.11 0.00 -0.40 0.00 0.00 41.96 40.40 3dvt s TYR 32 CO 0.80 -0.01 0.27 0.09 -1.57 0.00 0.00 175.55 175.13 3dvt n ASN 33 N 2.46 1.63 -4.73 2.29 3.02 -1.26 -4.47 115.26 114.19 3dvt n ASN 33 Ca -0.15 -0.37 -0.37 0.00 -0.03 0.00 0.00 54.58 53.66 3dvt n ASN 33 Cb 0.53 1.18 -0.07 0.00 -0.61 0.00 0.00 39.78 40.81 3dvt n ASN 33 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 3dvt s ILE 34 N -2.14 5.29 0.26 2.41 1.01 -1.26 -5.00 121.20 121.77 3dvt s ILE 34 Ca 0.00 0.58 -0.04 0.00 0.00 0.00 0.00 60.65 61.19 3dvt s ILE 34 Cb 0.06 -3.65 0.26 0.00 0.01 0.00 0.00 42.46 39.15 3dvt s ILE 34 CO 0.34 0.39 1.90 -0.33 0.00 0.00 0.00 174.94 177.24 3dvt h GLU 35 N 6.61 1.22 -0.56 2.79 5.08 -1.94 -0.98 114.58 126.80 3dvt h GLU 35 Ca -0.42 -0.07 -0.01 0.00 -1.00 0.00 0.00 59.36 57.86 3dvt h GLU 35 Cb 1.17 -0.27 -0.03 0.00 0.50 0.00 0.00 28.75 30.12 3dvt h GLU 35 CO 0.75 0.80 0.30 -0.22 -1.00 0.00 0.00 179.01 179.65 3dvt h LYS 36 N 1.25 0.78 -0.12 2.33 3.64 -1.94 -0.89 116.57 121.61 3dvt h LYS 36 Ca 0.40 -0.09 0.02 0.00 -1.27 0.00 0.00 60.65 59.71 3dvt h LYS 36 Cb 0.03 -0.15 -0.02 0.00 -0.41 0.00 0.00 32.23 31.68 3dvt h LYS 36 CO -0.13 0.60 0.02 -0.44 -2.27 0.00 0.00 179.45 177.23 3dvt h ASP 37 N 0.75 0.00 0.18 4.20 5.19 -1.79 -0.03 116.42 124.92 3dvt h ASP 37 Ca 0.20 0.02 0.01 0.00 -0.62 0.00 0.00 57.03 56.64 3dvt h ASP 37 Cb 0.05 0.03 -0.03 0.00 0.18 0.00 0.00 39.33 39.56 3dvt h ASP 37 CO -0.03 0.02 -0.30 0.40 -3.12 0.00 0.00 179.24 176.21 3dvt h ILE 38 N 0.07 0.35 -0.79 0.35 2.04 -1.09 -2.20 117.51 116.24 3dvt h ILE 38 Ca 0.05 0.00 0.12 0.00 1.00 0.00 0.00 64.86 66.04 3dvt h ILE 38 Cb 0.05 0.35 -0.08 0.00 -0.74 0.00 0.00 36.82 36.40 3dvt h ILE 38 CO -0.08 0.00 0.39 0.00 0.00 0.00 0.00 178.15 178.47 3dvt h ALA 39 N 0.08 1.14 -0.69 1.87 0.00 -1.17 -2.38 119.26 118.11 3dvt h ALA 39 Ca 0.02 0.07 -0.01 0.00 0.00 0.00 0.00 54.91 54.99 3dvt h ALA 39 Cb 0.56 -0.02 -0.03 0.00 0.00 0.00 0.00 17.79 18.29 3dvt h ALA 39 CO -0.14 -0.07 0.39 0.00 0.00 0.00 0.00 179.25 179.43 3dvt h ALA 40 N 1.50 0.88 -0.23 0.00 0.00 -0.66 0.31 119.26 121.07 3dvt h ALA 40 Ca 0.41 -0.10 -0.01 0.00 0.00 0.00 0.00 54.91 55.21 3dvt h ALA 40 Cb 0.52 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 3dvt h ALA 40 CO -0.32 0.38 0.11 -0.92 0.00 0.00 0.00 179.25 178.50 3dvt h TYR 41 N 0.94 0.33 -0.26 0.00 3.20 -1.12 -0.59 116.97 119.47 3dvt h TYR 41 Ca 0.24 -0.02 -0.07 0.00 3.14 0.00 0.00 58.73 62.03 3dvt h TYR 41 Cb 0.02 -0.10 -0.01 0.00 1.54 0.00 0.00 36.73 38.18 3dvt h TYR 41 CO -0.01 0.33 -0.09 0.82 -1.64 0.00 0.00 178.16 177.57 3dvt h ILE 42 N 0.23 1.29 -0.47 1.81 2.04 -1.29 -0.70 117.51 120.41 3dvt h ILE 42 Ca 0.08 -1.15 0.03 0.00 1.00 0.00 0.00 64.86 64.82 3dvt h ILE 42 Cb 0.13 1.49 -0.04 0.00 -0.74 0.00 0.00 36.82 37.66 3dvt h ILE 42 CO -0.01 0.36 0.26 0.50 0.00 0.00 0.00 178.15 179.26 3dvt h LYS 43 N 0.27 0.50 -0.20 2.37 3.11 -0.85 -1.37 116.57 120.39 3dvt h LYS 43 Ca 0.06 -0.03 -0.19 0.00 -2.81 0.00 0.00 60.65 57.68 3dvt h LYS 43 Cb 0.59 -0.11 0.00 0.00 -1.00 0.00 0.00 32.23 31.70 3dvt h LYS 43 CO 0.03 0.33 -0.64 0.87 -2.81 0.00 0.00 179.45 177.23 3dvt h LYS 44 N 0.51 0.73 -0.91 1.90 1.57 -1.02 -1.24 116.57 118.12 3dvt h LYS 44 Ca 0.20 -0.51 0.02 0.00 -1.87 0.00 0.00 60.65 58.48 3dvt h LYS 44 Cb 0.07 0.08 -0.05 0.00 0.08 0.00 0.00 32.23 32.41 3dvt h LYS 44 CO -0.12 1.14 0.60 0.93 -0.57 0.00 0.00 179.45 181.43 3dvt h GLU 45 N 0.53 1.17 -0.02 3.15 4.39 -0.91 0.68 114.58 123.58 3dvt h GLU 45 Ca -0.01 -0.07 -0.25 0.00 0.34 0.00 0.00 59.36 59.37 3dvt h GLU 45 Cb 1.24 -0.26 0.01 0.00 -0.10 0.00 0.00 28.75 29.64 3dvt h GLU 45 CO 0.13 0.77 -0.98 0.74 -1.16 0.00 0.00 179.01 178.52 3dvt h PHE 46 N 1.21 0.88 -0.56 4.33 -1.00 -1.13 0.27 116.94 120.94 3dvt h PHE 46 Ca 0.35 -0.47 0.03 0.00 2.81 0.00 0.00 57.97 60.68 3dvt h PHE 46 Cb -0.09 -0.10 -0.04 0.00 3.61 0.00 0.00 35.95 39.33 3dvt h PHE 46 CO -0.01 1.30 0.34 -0.44 -1.61 0.00 0.00 178.31 177.89 3dvt h ASP 47 N 0.35 0.55 -0.08 2.17 5.19 -1.00 0.32 116.42 123.92 3dvt h ASP 47 Ca -0.10 0.00 -0.02 0.00 -0.62 0.00 0.00 57.03 56.29 3dvt h ASP 47 Cb 1.62 -0.11 -0.00 0.00 0.18 0.00 0.00 39.33 41.01 3dvt h ASP 47 CO 0.18 0.38 -0.02 0.50 -3.12 0.00 0.00 179.24 177.16 3dvt h LYS 48 N 0.67 0.15 0.01 3.56 3.64 -0.70 -1.86 116.57 122.05 3dvt h LYS 48 Ca 0.23 -0.06 -0.26 0.00 -1.27 0.00 0.00 60.65 59.28 3dvt h LYS 48 Cb 0.03 -0.01 0.02 0.00 -0.41 0.00 0.00 32.23 31.86 3dvt h LYS 48 CO -0.10 0.49 -1.05 -0.22 -2.27 0.00 0.00 179.45 176.30 3dvt h LYS 49 N -0.20 0.63 0.00 1.90 3.64 -0.39 -3.37 116.57 118.77 3dvt h LYS 49 Ca 0.02 -0.70 -0.00 0.00 -1.27 0.00 0.00 60.65 58.70 3dvt h LYS 49 Cb 0.44 0.20 -0.00 0.00 -0.41 0.00 0.00 32.23 32.46 3dvt h LYS 49 CO 0.01 1.29 -0.07 0.66 -2.27 0.00 0.00 179.45 179.06 3dvt n TYR 50 N -3.82 0.00 -1.54 1.91 4.02 0.11 -5.07 117.16 112.78 3dvt n TYR 50 Ca -0.10 -1.05 0.11 0.00 -0.01 0.00 0.00 57.90 56.85 3dvt n TYR 50 Cb 0.89 -0.16 -0.06 0.00 -0.02 0.00 0.00 39.34 39.98 3dvt n TYR 50 CO 0.00 0.00 0.00 0.09 -1.01 0.00 0.00 176.86 175.94 3dvt n ASN 51 N -1.37 -8.34 -4.79 7.72 5.03 -0.70 -4.91 115.26 107.91 3dvt n ASN 51 Ca 0.16 1.69 -0.29 0.00 0.87 0.00 0.00 54.58 57.01 3dvt n ASN 51 Cb 0.65 -5.19 0.13 0.00 -1.02 0.00 0.00 39.78 34.35 3dvt n ASN 51 CO 0.00 0.00 0.00 -2.84 -1.83 0.00 0.00 177.26 172.59 3dvt s PRO 52 N -4.81 1.30 -0.14 3.52 0.02 -1.23 -4.35 135.00 129.31 3dvt s PRO 52 Ca 0.00 0.37 0.01 0.00 0.02 0.00 0.00 61.00 61.40 3dvt s PRO 52 Cb 0.00 -1.85 0.02 0.00 0.02 0.00 0.00 34.50 32.69 3dvt s PRO 52 CO 0.00 -2.11 -0.17 0.99 -0.33 0.00 0.00 177.00 175.39 3dvt s THR 53 N -3.24 1.72 0.12 0.99 2.01 -1.26 -5.06 115.64 110.92 3dvt s THR 53 Ca 0.63 -0.74 0.06 0.00 0.31 0.00 0.00 61.69 61.94 3dvt s THR 53 Cb -0.15 -1.58 -0.04 0.00 0.01 0.00 0.00 72.50 70.74 3dvt s THR 53 CO 0.54 0.48 -0.00 0.26 -0.69 0.00 0.00 174.62 175.21 3dvt s TRP 54 N 1.24 2.93 -0.04 4.92 0.52 -1.26 -4.26 118.94 122.99 3dvt s TRP 54 Ca 0.01 -0.07 0.04 0.00 0.02 0.00 0.00 56.10 56.09 3dvt s TRP 54 Cb -0.14 -1.48 0.00 0.00 -1.15 0.00 0.00 33.47 30.70 3dvt s TRP 54 CO -0.08 0.48 -0.14 -1.01 0.02 0.00 0.00 176.95 176.22 3dvt s HIS 55 N -1.43 1.49 -0.04 -1.98 3.76 0.10 -4.97 115.29 112.22 3dvt s HIS 55 Ca 0.26 -0.44 0.02 0.00 -0.15 0.00 0.00 55.06 54.75 3dvt s HIS 55 Cb -0.11 -1.03 0.01 0.00 1.11 0.00 0.00 32.58 32.57 3dvt s HIS 55 CO 0.18 -0.17 -0.07 0.00 -0.85 0.00 0.00 174.74 173.83 3dvt s ILE 57 N 0.52 1.78 -0.04 0.00 -1.09 0.22 -4.89 121.20 117.69 3dvt s ILE 57 Ca -0.08 -0.85 0.02 0.00 -2.23 0.00 0.00 60.65 57.51 3dvt s ILE 57 Cb -0.11 -1.56 0.01 0.00 -1.58 0.00 0.00 42.46 39.22 3dvt s ILE 57 CO 0.01 0.50 -0.09 -0.69 -1.23 0.00 0.00 174.94 173.43 3dvt s VAL 58 N 0.45 0.87 -2.14 2.92 1.01 -1.26 -0.63 120.40 121.62 3dvt s VAL 58 Ca -0.17 -0.36 0.00 0.00 0.00 0.00 0.00 61.98 61.44 3dvt s VAL 58 Cb -0.17 -0.80 0.00 0.00 0.00 0.00 0.00 36.38 35.41 3dvt s VAL 58 CO 0.07 0.28 0.00 0.61 0.00 0.00 0.00 175.10 176.06 3dvt n GLY 59 N 3.60 -0.58 3.78 4.51 0.00 -0.36 -4.81 105.19 111.33 3dvt n GLY 59 Ca -0.21 -0.69 -0.30 0.00 0.00 0.00 0.00 46.02 44.81 3dvt n GLY 59 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3dvt s ARG 60 N -0.86 2.04 0.14 1.61 3.52 -1.26 0.11 118.95 124.26 3dvt s ARG 60 Ca 0.00 0.77 -0.33 0.00 -0.13 0.00 0.00 55.73 56.04 3dvt s ARG 60 Cb 0.00 -1.90 -0.17 0.00 -1.56 0.00 0.00 34.95 31.32 3dvt s ARG 60 CO 0.00 -1.68 1.00 0.27 -0.81 0.00 0.00 175.30 174.08 3dvt n ASN 61 N -3.49 0.45 -3.93 -2.12 6.94 -1.26 -4.62 115.26 107.23 3dvt n ASN 61 Ca 0.07 1.14 -0.10 0.00 -0.02 0.00 0.00 54.58 55.68 3dvt n ASN 61 Cb 0.55 -1.09 -0.10 0.00 -2.36 0.00 0.00 39.78 36.79 3dvt n ASN 61 CO 0.00 0.00 0.00 0.72 -1.03 0.00 0.00 177.26 176.95 3dvt s PHE 62 N -0.35 0.18 0.21 -2.53 -0.12 -1.26 -5.08 117.98 109.03 3dvt s PHE 62 Ca 0.75 -0.44 -0.13 0.00 -0.05 0.00 0.00 56.93 57.06 3dvt s PHE 62 Cb -0.96 -0.13 -0.07 0.00 -0.63 0.00 0.00 43.02 41.22 3dvt s PHE 62 CO 0.54 -0.33 0.58 0.20 -0.05 0.00 0.00 175.22 176.17 3dvt s GLY 63 N -1.92 2.37 0.07 1.99 0.00 -1.26 -5.10 107.32 103.47 3dvt s GLY 63 Ca -0.08 -0.15 0.03 0.00 0.00 0.00 0.00 44.72 44.51 3dvt s GLY 63 CO -0.03 0.06 -0.08 -1.35 0.00 0.00 0.00 173.10 171.70 3dvt s SER 64 N -2.07 1.07 -0.25 1.64 1.04 -1.26 -5.11 113.70 108.76 3dvt s SER 64 Ca 0.44 -0.70 -0.03 0.00 0.48 0.00 0.00 55.95 56.14 3dvt s SER 64 Cb -0.13 0.04 0.10 0.00 0.10 0.00 0.00 66.02 66.14 3dvt s SER 64 CO 0.20 -0.27 0.20 -0.47 0.98 0.00 0.00 173.24 173.88 3dvt s TYR 65 N -2.05 -0.07 0.16 5.02 5.04 -1.26 -5.15 117.35 119.03 3dvt s TYR 65 Ca -0.02 -0.34 0.05 0.00 -2.44 0.00 0.00 57.07 54.32 3dvt s TYR 65 Cb -0.05 -0.62 -0.04 0.00 0.35 0.00 0.00 41.96 41.60 3dvt s TYR 65 CO -0.01 -0.76 -0.10 0.14 -1.34 0.00 0.00 175.55 173.48 3dvt s VAL 66 N 2.24 1.21 -0.37 3.14 -7.23 -1.26 -5.13 120.40 112.99 3dvt s VAL 66 Ca 0.08 -2.07 -0.10 0.00 -1.81 0.00 0.00 61.98 58.08 3dvt s VAL 66 Cb -0.15 -1.89 0.04 0.00 0.56 0.00 0.00 36.38 34.94 3dvt s VAL 66 CO -0.26 -0.72 0.19 -0.89 -0.31 0.00 0.00 175.10 173.11 3dvt s THR 67 N -3.31 4.39 0.19 5.32 2.01 -1.26 -5.07 115.64 117.91 3dvt s THR 67 Ca 0.18 -0.98 0.06 0.00 0.31 0.00 0.00 61.69 61.26 3dvt s THR 67 Cb 0.02 -3.48 -0.04 0.00 0.01 0.00 0.00 72.50 69.01 3dvt s THR 67 CO 0.01 -0.26 0.16 -1.38 -0.69 0.00 0.00 174.62 172.47 3dvt s HIS 68 N 1.51 3.15 0.20 4.92 -3.43 -1.26 -0.31 115.29 120.07 3dvt s HIS 68 Ca 0.01 -0.04 -0.30 0.00 -0.80 0.00 0.00 55.06 53.93 3dvt s HIS 68 Cb -0.20 -1.49 -0.09 0.00 -1.43 0.00 0.00 32.58 29.38 3dvt s HIS 68 CO 0.05 0.52 1.38 -2.00 -2.00 0.00 0.00 174.74 172.69 3dvt s GLU 69 N -3.33 4.33 0.17 -0.38 2.12 0.13 -3.75 118.70 117.98 3dvt s GLU 69 Ca 0.32 2.16 -0.31 0.00 0.36 0.00 0.00 54.97 57.49 3dvt s GLU 69 Cb -0.09 -3.17 -0.17 0.00 0.26 0.00 0.00 34.13 30.95 3dvt s GLU 69 CO 0.24 -0.35 0.74 -2.37 -0.54 0.00 0.00 175.26 172.98 3dvt n THR 70 N 2.80 1.51 -1.07 -1.70 5.66 -1.26 -0.92 114.28 119.29 3dvt n THR 70 Ca 0.08 -0.38 -0.03 0.00 -3.05 0.00 0.00 64.05 60.67 3dvt n THR 70 Cb 0.42 -0.19 -0.01 0.00 -1.55 0.00 0.00 70.33 69.00 3dvt n THR 70 CO 0.00 0.00 0.00 0.54 -3.05 0.00 0.00 175.07 172.56 3dvt n ARG 71 N 1.14 -1.34 -2.90 1.09 5.12 -1.23 -4.89 116.66 113.65 3dvt n ARG 71 Ca 0.17 0.47 -0.21 0.00 -1.93 0.00 0.00 57.85 56.35 3dvt n ARG 71 Cb 0.22 -4.53 -0.02 0.00 -1.16 0.00 0.00 32.46 26.98 3dvt n ARG 71 CO 0.00 0.00 0.00 0.72 -1.93 0.00 0.00 177.63 176.42 3dvt n HIS 72 N -2.34 2.09 -3.71 -1.55 8.25 -0.10 -4.02 115.22 113.84 3dvt n HIS 72 Ca -0.03 -3.57 -0.13 0.00 -0.26 0.00 0.00 57.72 53.73 3dvt n HIS 72 Cb 0.37 -0.38 -0.13 0.00 1.12 0.00 0.00 29.99 30.97 3dvt n HIS 72 CO 0.00 0.00 0.00 0.12 0.64 0.00 0.00 176.34 177.10 3dvt s PHE 73 N -3.06 -0.33 -0.03 4.41 2.19 -0.61 -1.59 117.98 118.95 3dvt s PHE 73 Ca 0.42 0.79 -0.02 0.00 0.33 0.00 0.00 56.93 58.45 3dvt s PHE 73 Cb 0.36 -0.01 0.02 0.00 -1.31 0.00 0.00 43.02 42.07 3dvt s PHE 73 CO -0.09 -0.26 0.08 -1.50 1.83 0.00 0.00 175.22 175.27 3dvt s ILE 74 N 1.61 -0.02 -0.21 3.12 2.07 0.41 -0.95 121.20 127.23 3dvt s ILE 74 Ca -0.06 0.07 0.02 0.00 -1.41 0.00 0.00 60.65 59.27 3dvt s ILE 74 Cb -0.11 -0.12 0.04 0.00 0.13 0.00 0.00 42.46 42.39 3dvt s ILE 74 CO -0.08 0.03 -0.16 -0.47 -1.91 0.00 0.00 174.94 172.35 3dvt s TYR 75 N 0.42 2.87 0.21 3.50 5.04 0.52 -1.47 117.35 128.43 3dvt s TYR 75 Ca -0.03 -1.84 -0.08 0.00 -2.44 0.00 0.00 57.07 52.68 3dvt s TYR 75 Cb -0.05 -1.88 -0.02 0.00 0.35 0.00 0.00 41.96 40.37 3dvt s TYR 75 CO -0.02 -0.82 0.31 -0.59 -1.34 0.00 0.00 175.55 173.10 3dvt s PHE 76 N 1.25 0.62 -0.08 4.97 -0.71 0.25 -1.44 117.98 122.84 3dvt s PHE 76 Ca -0.00 -0.94 0.05 0.00 -1.04 0.00 0.00 56.93 55.00 3dvt s PHE 76 Cb -0.16 -0.11 -0.01 0.00 -1.21 0.00 0.00 43.02 41.54 3dvt s PHE 76 CO -0.10 -0.81 -0.24 0.71 -1.34 0.00 0.00 175.22 173.44 3dvt s TYR 77 N -4.05 2.50 -0.40 3.49 1.51 0.58 0.40 117.35 121.38 3dvt s TYR 77 Ca 0.26 -0.85 -0.05 0.00 -1.01 0.00 0.00 57.07 55.42 3dvt s TYR 77 Cb 0.03 -1.65 0.10 0.00 -0.11 0.00 0.00 41.96 40.32 3dvt s TYR 77 CO 0.07 -0.30 0.21 -0.51 -1.11 0.00 0.00 175.55 173.91 3dvt s LEU 78 N 0.05 5.12 0.00 -1.29 1.43 0.01 -1.40 118.68 122.61 3dvt s LEU 78 Ca -0.10 -1.82 0.00 0.00 -1.03 0.00 0.00 54.13 51.18 3dvt s LEU 78 Cb -0.16 -1.87 0.00 0.00 0.03 0.00 0.00 46.19 44.20 3dvt s LEU 78 CO 0.06 -0.53 0.00 0.61 0.23 0.00 0.00 176.35 176.72 3dvt n GLY 79 N 4.70 3.87 0.95 -3.19 0.00 -1.26 -2.30 105.19 107.96 3dvt n GLY 79 Ca -0.06 0.01 0.11 0.00 0.00 0.00 0.00 46.02 46.08 3dvt n GLY 79 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 3dvt n GLN 80 N 13.61 2.19 -2.97 1.61 1.13 -1.26 -4.85 117.38 126.84 3dvt n GLN 80 Ca 0.00 -1.95 -0.43 0.00 -1.94 0.00 0.00 57.00 52.68 3dvt n GLN 80 Cb 0.00 -1.44 -0.05 0.00 0.11 0.00 0.00 30.24 28.85 3dvt n GLN 80 CO 0.00 0.00 0.00 0.08 -1.44 0.00 0.00 177.06 175.70 3dvt s VAL 81 N -1.72 4.64 -0.01 5.09 1.01 -0.97 -4.45 120.40 123.98 3dvt s VAL 81 Ca 0.29 0.30 -0.23 0.00 0.00 0.00 0.00 61.98 62.34 3dvt s VAL 81 Cb 0.19 -4.35 -0.05 0.00 0.00 0.00 0.00 36.38 32.18 3dvt s VAL 81 CO 0.28 -0.78 0.70 0.00 0.00 0.00 0.00 175.10 175.30 3dvt s ALA 82 N 3.31 3.38 -0.05 5.51 0.00 0.12 -0.81 121.76 133.21 3dvt s ALA 82 Ca 0.28 0.17 0.03 0.00 0.00 0.00 0.00 51.96 52.43 3dvt s ALA 82 Cb -0.13 -2.93 0.01 0.00 0.00 0.00 0.00 23.12 20.07 3dvt s ALA 82 CO 0.21 0.01 -0.12 0.42 0.00 0.00 0.00 175.76 176.28 3dvt s ILE 83 N 0.30 1.09 -0.14 0.00 1.01 0.16 -1.22 121.20 122.40 3dvt s ILE 83 Ca 0.37 -0.49 0.01 0.00 0.00 0.00 0.00 60.65 60.54 3dvt s ILE 83 Cb -0.19 -0.98 -0.01 0.00 0.01 0.00 0.00 42.46 41.30 3dvt s ILE 83 CO 0.20 0.34 -0.16 -0.22 0.00 0.00 0.00 174.94 175.10 3dvt s LEU 84 N 0.43 2.51 -0.04 2.97 2.96 0.20 -0.59 118.68 127.13 3dvt s LEU 84 Ca -0.09 -0.43 -0.02 0.00 -0.22 0.00 0.00 54.13 53.37 3dvt s LEU 84 Cb -0.13 -1.56 0.03 0.00 0.50 0.00 0.00 46.19 45.03 3dvt s LEU 84 CO 0.02 0.13 0.05 -0.22 -1.32 0.00 0.00 176.35 175.01 3dvt s LEU 85 N 0.56 0.37 0.15 -0.68 2.96 -0.54 -0.61 118.68 120.89 3dvt s LEU 85 Ca -0.10 0.06 -0.23 0.00 -0.22 0.00 0.00 54.13 53.64 3dvt s LEU 85 Cb -0.16 -0.15 0.07 0.00 0.50 0.00 0.00 46.19 46.45 3dvt s LEU 85 CO 0.04 -0.22 0.61 0.72 -1.32 0.00 0.00 176.35 176.18 3dvt s PHE 86 N 1.92 -0.53 -0.12 5.38 -0.71 -0.99 -0.45 117.98 122.48 3dvt s PHE 86 Ca 0.02 0.33 -0.05 0.00 -1.04 0.00 0.00 56.93 56.19 3dvt s PHE 86 Cb -0.12 0.56 -0.04 0.00 -1.21 0.00 0.00 43.02 42.21 3dvt s PHE 86 CO -0.03 -0.84 0.06 0.15 -1.34 0.00 0.00 175.22 173.22 3dvt s LYS 87 N -3.72 3.36 0.27 1.99 1.02 -0.62 -0.72 119.74 121.32 3dvt s LYS 87 Ca 0.01 -0.31 -0.29 0.00 0.02 0.00 0.00 55.97 55.40 3dvt s LYS 87 Cb -0.01 -3.01 -0.09 0.00 -0.52 0.00 0.00 37.83 34.19 3dvt s LYS 87 CO -0.13 0.62 1.25 0.45 -0.92 0.00 0.00 175.35 176.63 3dvt s SER 88 N -0.62 6.95 0.00 2.83 0.15 -1.26 0.17 113.70 121.92 3dvt s SER 88 Ca 0.11 2.47 0.30 0.00 0.70 0.00 0.00 55.95 59.53 3dvt s SER 88 Cb -0.12 -2.63 1.53 0.00 -1.71 0.00 0.00 66.02 63.10 3dvt s SER 88 CO 0.02 -0.43 2.02 0.61 1.20 0.00 0.00 173.24 176.66