#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dvt s ALA 6 N 0.00 3.11 -0.32 3.14 0.00 -1.26 -4.51 121.76 121.92 3dvt s ALA 6 Ca 0.00 0.98 -0.00 0.00 0.00 0.00 0.00 51.96 52.93 3dvt s ALA 6 Cb 0.00 -3.39 0.07 0.00 0.00 0.00 0.00 23.12 19.80 3dvt s ALA 6 CO 0.00 -0.58 0.03 0.08 0.00 0.00 0.00 175.76 175.29 3dvt s VAL 7 N -1.44 2.79 -0.33 0.00 1.01 0.39 -4.98 120.40 117.85 3dvt s VAL 7 Ca 0.59 -1.72 -0.29 0.00 0.00 0.00 0.00 61.98 60.55 3dvt s VAL 7 Cb -0.31 -2.75 0.01 0.00 0.00 0.00 0.00 36.38 33.33 3dvt s VAL 7 CO 0.38 -0.30 1.28 -0.63 0.00 0.00 0.00 175.10 175.83 3dvt s ILE 8 N 1.15 4.16 0.01 2.22 -1.09 -1.26 -0.78 121.20 125.60 3dvt s ILE 8 Ca -0.00 1.29 0.03 0.00 -2.23 0.00 0.00 60.65 59.74 3dvt s ILE 8 Cb -0.20 -4.23 -0.25 0.00 -1.58 0.00 0.00 42.46 36.20 3dvt s ILE 8 CO -0.04 -0.55 0.88 0.11 -1.23 0.00 0.00 174.94 174.11 3dvt h LYS 9 N 9.32 0.13 -1.21 2.79 1.79 -1.50 -3.48 116.57 124.41 3dvt h LYS 9 Ca -0.25 -0.22 0.15 0.00 -2.18 0.00 0.00 60.65 58.15 3dvt h LYS 9 Cb 1.09 0.08 -0.23 0.00 -1.58 0.00 0.00 32.23 31.59 3dvt h LYS 9 CO 1.05 0.93 0.16 1.21 -1.08 0.00 0.00 179.45 181.71 3dvt s ASN 10 N -6.69 -0.69 0.00 0.86 2.47 -1.04 -5.02 114.94 104.84 3dvt s ASN 10 Ca -0.06 0.95 -0.00 0.00 0.42 0.00 0.00 52.86 54.17 3dvt s ASN 10 Cb 0.08 1.77 -0.00 0.00 -1.45 0.00 0.00 41.25 41.65 3dvt s ASN 10 CO 0.83 -0.13 -0.00 0.00 -3.72 0.00 0.00 177.10 174.08 3dvt s ALA 11 N 2.52 0.01 -0.36 1.71 0.00 -1.26 -0.77 121.76 123.61 3dvt s ALA 11 Ca -0.03 -0.05 0.01 0.00 0.00 0.00 0.00 51.96 51.88 3dvt s ALA 11 Cb -0.07 0.01 0.14 0.00 0.00 0.00 0.00 23.12 23.21 3dvt s ALA 11 CO -0.18 -0.01 0.24 0.34 0.00 0.00 0.00 175.76 176.15 3dvt s ASP 12 N -0.13 2.58 -0.29 0.00 2.15 0.25 -5.01 116.67 116.22 3dvt s ASP 12 Ca -0.01 -2.09 -0.26 0.00 0.43 0.00 0.00 52.55 50.62 3dvt s ASP 12 Cb -0.01 -0.21 0.18 0.00 -0.30 0.00 0.00 42.92 42.59 3dvt s ASP 12 CO -0.00 -0.30 1.39 -0.32 -0.17 0.00 0.00 175.17 175.77 3dvt s MET 13 N 1.12 0.11 0.61 4.34 1.75 -1.26 -1.38 119.30 124.60 3dvt s MET 13 Ca 0.18 0.11 -0.19 0.00 -1.25 0.00 0.00 55.69 54.54 3dvt s MET 13 Cb -0.21 0.05 -0.02 0.00 2.84 0.00 0.00 34.83 37.49 3dvt s MET 13 CO 0.00 -0.02 1.29 -1.54 -0.65 0.00 0.00 175.02 174.10 3dvt s SER 14 N -0.12 4.88 0.22 1.11 1.04 -1.26 -4.79 113.70 114.77 3dvt s SER 14 Ca 0.07 2.61 -0.08 0.00 0.48 0.00 0.00 55.95 59.03 3dvt s SER 14 Cb -0.04 -2.62 0.31 0.00 0.10 0.00 0.00 66.02 63.77 3dvt s SER 14 CO -0.13 -1.82 1.77 -0.08 0.98 0.00 0.00 173.24 173.95 3dvt h GLU 15 N 0.83 0.52 -0.31 4.02 4.57 -2.00 -0.24 114.58 121.98 3dvt h GLU 15 Ca -0.51 -0.03 0.05 0.00 -1.18 0.00 0.00 59.36 57.69 3dvt h GLU 15 Cb 1.32 -0.12 -0.04 0.00 -0.16 0.00 0.00 28.75 29.75 3dvt h GLU 15 CO 0.54 0.35 0.05 1.49 -1.18 0.00 0.00 179.01 180.26 3dvt h GLU 16 N 0.54 0.15 -0.22 1.92 4.81 -2.00 -0.93 114.58 118.85 3dvt h GLU 16 Ca 0.33 -0.01 -0.11 0.00 -0.13 0.00 0.00 59.36 59.45 3dvt h GLU 16 Cb 0.36 -0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.70 3dvt h GLU 16 CO -0.28 0.10 -0.32 1.98 -0.73 0.00 0.00 179.01 179.76 3dvt h MET 17 N 0.15 0.46 -0.62 1.92 4.05 -1.77 -2.11 114.93 117.01 3dvt h MET 17 Ca 0.14 -0.20 -0.02 0.00 -0.28 0.00 0.00 59.70 59.34 3dvt h MET 17 Cb 0.17 -0.01 -0.03 0.00 -0.80 0.00 0.00 31.60 30.92 3dvt h MET 17 CO -0.20 0.73 0.30 1.96 0.23 0.00 0.00 176.91 179.93 3dvt h GLN 18 N 0.40 0.89 -0.79 0.39 4.20 -0.59 -0.94 115.11 118.68 3dvt h GLN 18 Ca 0.05 -0.13 -0.03 0.00 0.06 0.00 0.00 58.65 58.60 3dvt h GLN 18 Cb 0.76 -0.16 -0.04 0.00 0.30 0.00 0.00 27.48 28.35 3dvt h GLN 18 CO 0.06 0.72 0.39 0.37 -0.67 0.00 0.00 178.83 179.70 3dvt h GLN 19 N 0.85 1.12 -0.80 1.46 5.75 -0.82 -0.68 115.11 121.99 3dvt h GLN 19 Ca 0.21 -0.16 -0.00 0.00 -0.15 0.00 0.00 58.65 58.55 3dvt h GLN 19 Cb 0.12 -0.21 -0.04 0.00 1.07 0.00 0.00 27.48 28.42 3dvt h GLN 19 CO -0.03 0.86 0.49 -0.44 -2.65 0.00 0.00 178.83 177.07 3dvt h ASP 20 N 1.11 0.95 0.02 -0.69 3.32 -0.94 -0.18 116.42 120.01 3dvt h ASP 20 Ca 0.27 -0.06 -0.00 0.00 0.02 0.00 0.00 57.03 57.26 3dvt h ASP 20 Cb 0.10 -0.24 0.00 0.00 0.22 0.00 0.00 39.33 39.41 3dvt h ASP 20 CO -0.04 0.73 -0.01 0.00 -1.72 0.00 0.00 179.24 178.20 3dvt h ALA 21 N 1.27 -0.03 -0.90 3.45 0.00 -0.73 0.47 119.26 122.79 3dvt h ALA 21 Ca 0.29 -0.05 -0.02 0.00 0.00 0.00 0.00 54.91 55.13 3dvt h ALA 21 Cb -0.06 0.01 -0.04 0.00 0.00 0.00 0.00 17.79 17.70 3dvt h ALA 21 CO -0.06 -0.47 0.48 0.28 0.00 0.00 0.00 179.25 179.48 3dvt h VAL 22 N -0.12 1.26 -0.11 0.00 2.07 -1.04 0.15 116.25 118.45 3dvt h VAL 22 Ca -0.00 -0.67 -0.05 0.00 0.82 0.00 0.00 66.70 66.80 3dvt h VAL 22 Cb 0.11 0.06 -0.00 0.00 -1.52 0.00 0.00 31.29 29.95 3dvt h VAL 22 CO 0.01 0.30 -0.13 0.44 0.02 0.00 0.00 177.57 178.21 3dvt h ASP 23 N 1.26 0.30 0.05 0.57 3.32 -0.84 -0.88 116.42 120.20 3dvt h ASP 23 Ca 0.31 -0.50 0.02 0.00 0.02 0.00 0.00 57.03 56.89 3dvt h ASP 23 Cb 0.05 -0.09 -0.03 0.00 0.22 0.00 0.00 39.33 39.48 3dvt h ASP 23 CO -0.05 0.74 -0.18 0.00 -1.72 0.00 0.00 179.24 178.04 3dvt h ALA 25 N 0.57 1.93 -0.50 0.00 0.00 -0.69 -1.15 119.26 119.43 3dvt h ALA 25 Ca 0.04 -0.02 -0.05 0.00 0.00 0.00 0.00 54.91 54.88 3dvt h ALA 25 Cb 0.36 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.03 3dvt h ALA 25 CO -0.13 -0.01 0.10 1.15 0.00 0.00 0.00 179.25 180.35 3dvt h THR 26 N 0.39 1.25 -0.73 0.00 2.02 -0.58 -1.75 112.91 113.50 3dvt h THR 26 Ca 0.20 -0.90 -0.05 0.00 0.77 0.00 0.00 66.41 66.43 3dvt h THR 26 Cb 0.29 0.87 -0.03 0.00 -1.74 0.00 0.00 68.15 67.54 3dvt h THR 26 CO -0.05 0.32 0.27 1.56 0.37 0.00 0.00 175.52 177.99 3dvt h GLN 27 N 0.69 1.10 -0.54 6.66 4.20 -0.08 -2.56 115.11 124.59 3dvt h GLN 27 Ca 0.15 -0.21 -0.12 0.00 0.06 0.00 0.00 58.65 58.53 3dvt h GLN 27 Cb 0.37 -0.17 -0.02 0.00 0.30 0.00 0.00 27.48 27.96 3dvt h GLN 27 CO 0.01 0.92 -0.12 0.00 -0.67 0.00 0.00 178.83 178.96 3dvt h ALA 28 N 1.13 0.74 -0.05 3.87 0.00 -1.12 -2.49 119.26 121.34 3dvt h ALA 28 Ca 0.24 -0.36 -0.10 0.00 0.00 0.00 0.00 54.91 54.69 3dvt h ALA 28 Cb 0.24 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.83 3dvt h ALA 28 CO -0.02 0.67 -0.44 -0.07 0.00 0.00 0.00 179.25 179.39 3dvt h LEU 29 N 0.92 0.11 -1.04 0.00 3.38 -1.30 0.35 115.31 117.73 3dvt h LEU 29 Ca 0.14 -0.05 -0.10 0.00 0.09 0.00 0.00 57.88 57.96 3dvt h LEU 29 Cb 0.70 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 41.40 3dvt h LEU 29 CO 0.05 0.54 -0.45 -0.33 0.09 0.00 0.00 178.44 178.35 3dvt h GLU 30 N 0.09 0.07 0.06 1.13 5.08 -1.29 -3.31 114.58 116.42 3dvt h GLU 30 Ca 0.00 -0.04 -0.27 0.00 -1.00 0.00 0.00 59.36 58.06 3dvt h GLU 30 Cb 0.82 -0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.05 3dvt h GLU 30 CO 0.06 0.51 -1.42 -0.22 -1.00 0.00 0.00 179.01 176.94 3dvt h LYS 31 N 0.06 0.13 -6.64 2.33 3.64 -1.23 -3.49 116.57 111.38 3dvt h LYS 31 Ca 0.00 -0.23 -0.68 0.00 -1.27 0.00 0.00 60.65 58.47 3dvt h LYS 31 Cb 0.82 0.09 -0.21 0.00 -0.41 0.00 0.00 32.23 32.51 3dvt h LYS 31 CO 0.06 1.11 -0.81 0.71 -2.27 0.00 0.00 179.45 178.25 3dvt s TYR 32 N -2.44 2.53 -0.18 1.91 2.02 0.12 -5.03 117.35 116.28 3dvt s TYR 32 Ca -0.24 -0.27 0.15 0.00 -0.37 0.00 0.00 57.07 56.33 3dvt s TYR 32 Cb 0.05 -1.42 -0.22 0.00 -0.40 0.00 0.00 41.96 39.98 3dvt s TYR 32 CO 0.69 0.29 0.03 0.09 -1.57 0.00 0.00 175.55 175.08 3dvt n ASN 33 N 1.33 0.69 -4.70 2.29 3.02 -1.26 -4.39 115.26 112.24 3dvt n ASN 33 Ca -0.16 -0.01 -0.42 0.00 -0.03 0.00 0.00 54.58 53.96 3dvt n ASN 33 Cb 0.52 0.81 -0.03 0.00 -0.61 0.00 0.00 39.78 40.47 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 -2.44 4.76 0.38 2.41 1.01 -1.26 -4.94 121.20 121.11 3dvt s ILE 34 Ca -0.11 1.99 0.05 0.00 0.00 0.00 0.00 60.65 62.58 3dvt s ILE 34 Cb 0.06 -4.27 0.23 0.00 0.01 0.00 0.00 42.46 38.49 3dvt s ILE 34 CO 0.72 0.12 2.00 -0.33 0.00 0.00 0.00 174.94 177.45 3dvt h GLU 35 N 6.88 0.59 -0.06 2.79 5.08 -1.94 -0.92 114.58 127.01 3dvt h GLU 35 Ca -0.39 -0.06 -0.18 0.00 -1.00 0.00 0.00 59.36 57.74 3dvt h GLU 35 Cb 1.20 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 30.32 3dvt h GLU 35 CO 0.78 0.45 -0.73 -0.22 -1.00 0.00 0.00 179.01 178.30 3dvt h LYS 36 N 0.60 0.33 -0.76 2.33 3.64 -1.92 -1.16 116.57 119.62 3dvt h LYS 36 Ca 0.15 -0.27 -0.04 0.00 -1.27 0.00 0.00 60.65 59.22 3dvt h LYS 36 Cb 0.04 0.06 -0.03 0.00 -0.41 0.00 0.00 32.23 31.89 3dvt h LYS 36 CO -0.02 0.92 0.32 -0.44 -2.27 0.00 0.00 179.45 177.96 3dvt h ASP 37 N 0.22 1.03 0.06 4.20 3.32 -1.68 -1.08 116.42 122.50 3dvt h ASP 37 Ca -0.03 -0.16 -0.00 0.00 0.02 0.00 0.00 57.03 56.86 3dvt h ASP 37 Cb 1.29 -0.27 0.00 0.00 0.22 0.00 0.00 39.33 40.58 3dvt h ASP 37 CO 0.12 0.91 -0.03 0.40 -1.72 0.00 0.00 179.24 178.92 3dvt h ILE 38 N 1.09 1.09 -0.26 0.35 2.04 -1.03 -2.67 117.51 118.12 3dvt h ILE 38 Ca 0.26 -0.53 0.05 0.00 1.00 0.00 0.00 64.86 65.64 3dvt h ILE 38 Cb 0.18 1.44 -0.05 0.00 -0.74 0.00 0.00 36.82 37.65 3dvt h ILE 38 CO -0.02 0.13 -0.07 0.00 0.00 0.00 0.00 178.15 178.18 3dvt h ALA 39 N 0.60 0.16 -0.71 1.87 0.00 -1.19 -2.27 119.26 117.71 3dvt h ALA 39 Ca -0.01 0.10 0.09 0.00 0.00 0.00 0.00 54.91 55.09 3dvt h ALA 39 Cb 0.28 0.21 -0.07 0.00 0.00 0.00 0.00 17.79 18.21 3dvt h ALA 39 CO 0.01 -0.48 0.36 0.00 0.00 0.00 0.00 179.25 179.15 3dvt h ALA 40 N 1.25 0.98 0.21 0.00 0.00 -1.23 -1.72 119.26 118.74 3dvt h ALA 40 Ca 0.13 0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.09 3dvt h ALA 40 Cb 0.20 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.92 3dvt h ALA 40 CO -0.28 -0.03 -0.19 -0.92 0.00 0.00 0.00 179.25 177.83 3dvt h TYR 41 N 0.62 -0.51 0.39 0.00 3.20 -1.06 -1.69 116.97 117.92 3dvt h TYR 41 Ca 0.35 0.00 -0.02 0.00 3.14 0.00 0.00 58.73 62.20 3dvt h TYR 41 Cb 0.35 0.19 0.00 0.00 1.54 0.00 0.00 36.73 38.82 3dvt h TYR 41 CO -0.10 -0.29 -0.19 0.82 -1.64 0.00 0.00 178.16 176.76 3dvt h ILE 42 N -0.43 0.62 -0.28 1.81 2.04 -1.34 -1.62 117.51 118.31 3dvt h ILE 42 Ca -0.00 -0.13 0.05 0.00 1.00 0.00 0.00 64.86 65.78 3dvt h ILE 42 Cb 0.39 0.69 -0.08 0.00 -0.74 0.00 0.00 36.82 37.09 3dvt h ILE 42 CO -0.04 0.03 -0.46 0.50 0.00 0.00 0.00 178.15 178.18 3dvt h LYS 43 N -0.60 -0.41 -0.70 2.37 3.11 -1.35 -0.97 116.57 118.03 3dvt h LYS 43 Ca -0.05 0.03 0.06 0.00 -2.81 0.00 0.00 60.65 57.88 3dvt h LYS 43 Cb 0.44 0.09 -0.06 0.00 -1.00 0.00 0.00 32.23 31.71 3dvt h LYS 43 CO 0.09 -0.27 0.39 0.87 -2.81 0.00 0.00 179.45 177.72 3dvt h LYS 44 N -0.43 0.69 -0.56 1.90 1.57 -1.27 0.15 116.57 118.63 3dvt h LYS 44 Ca 0.10 -0.04 -0.10 0.00 -1.87 0.00 0.00 60.65 58.74 3dvt h LYS 44 Cb 0.62 -0.16 -0.02 0.00 0.08 0.00 0.00 32.23 32.75 3dvt h LYS 44 CO -0.50 0.46 -0.03 1.49 -0.57 0.00 0.00 179.45 180.30 3dvt h GLU 45 N 0.71 0.99 -0.16 3.15 4.81 -0.96 -2.17 114.58 120.95 3dvt h GLU 45 Ca 0.32 -0.31 -0.16 0.00 -0.13 0.00 0.00 59.36 59.08 3dvt h GLU 45 Cb 0.21 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.49 3dvt h GLU 45 CO -0.19 0.99 -0.56 0.74 -0.73 0.00 0.00 179.01 179.25 3dvt h PHE 46 N 0.90 0.60 -0.69 0.92 -1.00 -0.79 0.43 116.94 117.30 3dvt h PHE 46 Ca 0.16 -0.22 0.04 0.00 2.81 0.00 0.00 57.97 60.76 3dvt h PHE 46 Cb 0.56 -0.11 -0.04 0.00 3.61 0.00 0.00 35.95 39.97 3dvt h PHE 46 CO 0.04 0.93 0.46 -0.44 -1.61 0.00 0.00 178.31 177.68 3dvt h ASP 47 N 0.37 0.70 0.00 2.17 3.32 -0.91 0.11 116.42 122.18 3dvt h ASP 47 Ca 0.00 -0.01 -0.00 0.00 0.02 0.00 0.00 57.03 57.05 3dvt h ASP 47 Cb 1.09 -0.16 0.00 0.00 0.22 0.00 0.00 39.33 40.48 3dvt h ASP 47 CO 0.10 0.48 -0.01 0.50 -1.72 0.00 0.00 179.24 178.58 3dvt h LYS 48 N 0.81 0.01 0.47 3.56 3.64 -1.08 -2.28 116.57 121.70 3dvt h LYS 48 Ca 0.28 -0.01 -0.02 0.00 -1.27 0.00 0.00 60.65 59.63 3dvt h LYS 48 Cb 0.11 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.93 3dvt h LYS 48 CO -0.08 0.82 -0.24 0.87 -2.27 0.00 0.00 179.45 178.55 3dvt h LYS 49 N -0.80 -0.63 -0.10 1.90 1.57 -0.03 -3.36 116.57 115.13 3dvt h LYS 49 Ca -0.00 0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.82 3dvt h LYS 49 Cb 0.82 0.14 0.00 0.00 0.08 0.00 0.00 32.23 33.28 3dvt h LYS 49 CO 0.00 -0.42 0.00 0.66 -0.57 0.00 0.00 179.45 179.13 3dvt n TYR 50 N -5.38 0.21 0.00 -1.35 4.02 0.36 -5.07 117.16 109.95 3dvt n TYR 50 Ca -0.11 -0.66 0.00 0.00 -0.01 0.00 0.00 57.90 57.12 3dvt n TYR 50 Cb 0.28 -0.10 0.00 0.00 -0.02 0.00 0.00 39.34 39.50 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 -0.51 -0.14 -4.63 7.72 5.03 -0.87 -4.96 115.26 116.91 3dvt n ASN 51 Ca 0.09 0.00 -0.30 0.00 0.87 0.00 0.00 54.58 55.23 3dvt n ASN 51 Cb 0.45 1.00 0.19 0.00 -1.02 0.00 0.00 39.78 40.40 3dvt n ASN 51 CO 0.00 0.00 0.00 -2.16 -1.83 0.00 0.00 177.26 173.27 3dvt s PRO 52 N -4.28 0.53 -0.17 3.52 0.04 -1.16 -4.48 135.00 129.00 3dvt s PRO 52 Ca 0.00 1.37 0.01 0.00 0.04 0.00 0.00 61.00 62.42 3dvt s PRO 52 Cb 0.00 -1.68 0.02 0.00 0.04 0.00 0.00 34.50 32.87 3dvt s PRO 52 CO 0.00 -2.91 -0.20 0.99 0.04 0.00 0.00 177.00 174.93 3dvt s THR 53 N -2.60 2.01 0.26 1.26 2.01 -1.26 -5.06 115.64 112.25 3dvt s THR 53 Ca 0.67 -0.91 0.06 0.00 0.31 0.00 0.00 61.69 61.82 3dvt s THR 53 Cb -0.23 -1.81 -0.03 0.00 0.01 0.00 0.00 72.50 70.44 3dvt s THR 53 CO 0.60 0.53 0.33 0.26 -0.69 0.00 0.00 174.62 175.65 3dvt s TRP 54 N 1.22 3.29 -0.00 4.92 0.52 -1.26 -4.03 118.94 123.59 3dvt s TRP 54 Ca 0.03 -0.08 0.01 0.00 0.02 0.00 0.00 56.10 56.08 3dvt s TRP 54 Cb -0.13 -1.59 -0.00 0.00 -1.15 0.00 0.00 33.47 30.59 3dvt s TRP 54 CO -0.11 0.39 -0.05 -1.01 0.02 0.00 0.00 176.95 176.19 3dvt s HIS 55 N -2.06 0.43 -0.01 -1.98 3.76 -0.10 -4.99 115.29 110.34 3dvt s HIS 55 Ca 0.35 -0.09 -0.00 0.00 -0.15 0.00 0.00 55.06 55.18 3dvt s HIS 55 Cb -0.09 -0.28 0.01 0.00 1.11 0.00 0.00 32.58 33.34 3dvt s HIS 55 CO 0.28 -0.01 0.01 0.00 -0.85 0.00 0.00 174.74 174.18 3dvt s ILE 57 N 0.27 1.62 -0.08 0.00 -1.09 -0.11 -4.87 121.20 116.94 3dvt s ILE 57 Ca -0.02 -0.78 0.02 0.00 -2.23 0.00 0.00 60.65 57.64 3dvt s ILE 57 Cb -0.03 -1.41 0.01 0.00 -1.58 0.00 0.00 42.46 39.45 3dvt s ILE 57 CO -0.01 0.46 -0.14 -0.69 -1.23 0.00 0.00 174.94 173.34 3dvt s VAL 58 N 0.33 1.30 0.00 2.92 1.01 -1.26 -0.32 120.40 124.38 3dvt s VAL 58 Ca -0.13 -0.55 0.00 0.00 0.00 0.00 0.00 61.98 61.30 3dvt s VAL 58 Cb -0.15 -1.19 0.00 0.00 0.00 0.00 0.00 36.38 35.04 3dvt s VAL 58 CO 0.05 0.40 0.00 0.61 0.00 0.00 0.00 175.10 176.16 3dvt n GLY 59 N 3.97 1.27 0.02 4.51 0.00 -0.70 -4.82 105.19 109.44 3dvt n GLY 59 Ca -0.21 -0.82 0.08 0.00 0.00 0.00 0.00 46.02 45.07 3dvt n GLY 59 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3dvt n ARG 60 N 0.00 0.64 -3.15 1.61 1.74 -1.26 0.83 116.66 117.07 3dvt n ARG 60 Ca 0.00 -0.16 0.04 0.00 -0.77 0.00 0.00 57.85 56.96 3dvt n ARG 60 Cb 0.00 -1.46 -0.00 0.00 -1.02 0.00 0.00 32.46 29.97 3dvt n ARG 60 CO 0.00 0.00 0.00 1.21 -1.52 0.00 0.00 177.63 177.32 3dvt s ASN 61 N -4.37 -1.57 0.16 0.55 3.04 -1.26 -4.60 114.94 106.89 3dvt s ASN 61 Ca -0.07 0.24 -0.18 0.00 0.04 0.00 0.00 52.86 52.89 3dvt s ASN 61 Cb 0.12 2.02 0.04 0.00 -1.54 0.00 0.00 41.25 41.89 3dvt s ASN 61 CO 0.80 -0.29 0.50 0.72 -3.04 0.00 0.00 177.10 175.79 3dvt s PHE 62 N 2.84 -0.24 0.26 0.43 -0.12 -1.26 -5.16 117.98 114.73 3dvt s PHE 62 Ca 0.11 -0.07 0.05 0.00 -0.05 0.00 0.00 56.93 56.97 3dvt s PHE 62 Cb -0.10 0.38 -0.05 0.00 -0.63 0.00 0.00 43.02 42.62 3dvt s PHE 62 CO -0.25 -0.83 -0.03 0.20 -0.05 0.00 0.00 175.22 174.26 3dvt s GLY 63 N -2.82 1.70 -0.04 1.99 0.00 -1.26 -5.15 107.32 101.74 3dvt s GLY 63 Ca 0.05 -1.84 -0.15 0.00 0.00 0.00 0.00 44.72 42.78 3dvt s GLY 63 CO -0.08 -1.76 0.33 -1.35 0.00 0.00 0.00 173.10 170.25 3dvt s SER 64 N -3.38 -0.24 -0.29 1.64 1.04 -1.26 -5.10 113.70 106.11 3dvt s SER 64 Ca 0.29 0.22 -0.04 0.00 0.48 0.00 0.00 55.95 56.90 3dvt s SER 64 Cb 0.05 0.39 0.10 0.00 0.10 0.00 0.00 66.02 66.66 3dvt s SER 64 CO 0.10 -0.40 0.13 -0.47 0.98 0.00 0.00 173.24 173.59 3dvt s TYR 65 N -1.07 0.37 0.16 5.02 5.04 -1.26 -5.14 117.35 120.47 3dvt s TYR 65 Ca -0.11 -0.94 0.08 0.00 -2.44 0.00 0.00 57.07 53.66 3dvt s TYR 65 Cb -0.05 -0.92 -0.04 0.00 0.35 0.00 0.00 41.96 41.31 3dvt s TYR 65 CO 0.04 -0.83 -0.18 0.14 -1.34 0.00 0.00 175.55 173.38 3dvt s VAL 66 N 2.04 1.74 -0.53 3.14 -7.23 -1.26 -5.11 120.40 113.19 3dvt s VAL 66 Ca 0.09 -1.89 -0.19 0.00 -1.81 0.00 0.00 61.98 58.19 3dvt s VAL 66 Cb -0.16 -1.80 0.07 0.00 0.56 0.00 0.00 36.38 35.05 3dvt s VAL 66 CO -0.35 -0.33 0.65 -0.89 -0.31 0.00 0.00 175.10 173.86 3dvt s THR 67 N -2.07 4.86 0.11 5.32 2.01 -1.26 -5.07 115.64 119.55 3dvt s THR 67 Ca 0.15 -0.67 0.03 0.00 0.31 0.00 0.00 61.69 61.51 3dvt s THR 67 Cb -0.05 -4.36 -0.04 0.00 0.01 0.00 0.00 72.50 68.06 3dvt s THR 67 CO 0.06 -0.90 0.12 -1.38 -0.69 0.00 0.00 174.62 171.83 3dvt s HIS 68 N 2.62 3.22 0.02 4.92 -3.43 -1.26 -1.08 115.29 120.30 3dvt s HIS 68 Ca 0.14 0.06 -0.30 0.00 -0.80 0.00 0.00 55.06 54.15 3dvt s HIS 68 Cb -0.21 -1.60 -0.06 0.00 -1.43 0.00 0.00 32.58 29.28 3dvt s HIS 68 CO 0.10 0.53 1.48 -2.00 -2.00 0.00 0.00 174.74 172.84 3dvt s GLU 69 N -2.71 4.26 0.28 -0.38 2.56 -0.09 -4.26 118.70 118.36 3dvt s GLU 69 Ca 0.31 2.08 -0.30 0.00 0.00 0.00 0.00 54.97 57.06 3dvt s GLU 69 Cb -0.11 -3.58 -0.13 0.00 2.00 0.00 0.00 34.13 32.31 3dvt s GLU 69 CO 0.23 -0.62 1.42 2.41 -0.56 0.00 0.00 175.26 178.14 3dvt n THR 70 N 4.68 1.30 -1.02 -1.70 -1.04 -1.26 -0.91 114.28 114.32 3dvt n THR 70 Ca 0.14 -0.32 -0.01 0.00 -2.04 0.00 0.00 64.05 61.82 3dvt n THR 70 Cb 0.43 -1.63 -0.00 0.00 -1.82 0.00 0.00 70.33 67.31 3dvt n THR 70 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 3dvt n ARG 71 N 1.58 -0.26 -2.58 -2.82 5.12 -1.21 -4.96 116.66 111.55 3dvt n ARG 71 Ca 0.09 0.22 -0.16 0.00 -1.93 0.00 0.00 57.85 56.07 3dvt n ARG 71 Cb 0.34 -3.55 0.02 0.00 -1.16 0.00 0.00 32.46 28.11 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 -2.88 2.11 -3.73 -1.55 8.25 -0.09 -4.17 115.22 113.17 3dvt n HIS 72 Ca -0.01 -2.88 -0.13 0.00 -0.26 0.00 0.00 57.72 54.45 3dvt n HIS 72 Cb 0.08 -0.25 -0.13 0.00 1.12 0.00 0.00 29.99 30.80 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 -3.33 -0.30 -0.04 4.41 2.19 -0.48 -1.70 117.98 118.74 3dvt s PHE 73 Ca 0.36 0.74 -0.06 0.00 0.33 0.00 0.00 56.93 58.30 3dvt s PHE 73 Cb 0.43 0.01 0.01 0.00 -1.31 0.00 0.00 43.02 42.16 3dvt s PHE 73 CO -0.06 -0.23 0.14 -1.50 1.83 0.00 0.00 175.22 175.41 3dvt s ILE 74 N 1.35 0.03 -0.15 3.12 2.07 -0.42 -0.59 121.20 126.61 3dvt s ILE 74 Ca -0.08 -0.23 -0.03 0.00 -1.41 0.00 0.00 60.65 58.91 3dvt s ILE 74 Cb -0.11 -0.28 0.05 0.00 0.13 0.00 0.00 42.46 42.25 3dvt s ILE 74 CO -0.08 -0.12 0.03 -0.47 -1.91 0.00 0.00 174.94 172.38 3dvt s TYR 75 N -0.39 0.85 0.09 3.50 5.04 0.05 -0.99 117.35 125.50 3dvt s TYR 75 Ca -0.05 -0.60 -0.09 0.00 -2.44 0.00 0.00 57.07 53.89 3dvt s TYR 75 Cb -0.03 -0.93 0.00 0.00 0.35 0.00 0.00 41.96 41.35 3dvt s TYR 75 CO 0.01 -0.51 0.20 -0.59 -1.34 0.00 0.00 175.55 173.31 3dvt s PHE 76 N 1.92 0.13 -0.13 4.97 -0.71 0.02 -1.14 117.98 123.04 3dvt s PHE 76 Ca 0.01 -0.54 -0.06 0.00 -1.04 0.00 0.00 56.93 55.31 3dvt s PHE 76 Cb -0.15 -0.04 -0.04 0.00 -1.21 0.00 0.00 43.02 41.58 3dvt s PHE 76 CO -0.07 -0.55 0.07 0.71 -1.34 0.00 0.00 175.22 174.04 3dvt s TYR 77 N -3.79 3.35 -0.64 3.49 1.51 0.04 0.53 117.35 121.83 3dvt s TYR 77 Ca 0.04 0.28 0.05 0.00 -1.01 0.00 0.00 57.07 56.43 3dvt s TYR 77 Cb 0.04 -1.94 0.17 0.00 -0.11 0.00 0.00 41.96 40.12 3dvt s TYR 77 CO -0.11 0.46 0.45 -1.17 -1.11 0.00 0.00 175.55 174.07 3dvt s LEU 78 N -0.52 4.28 0.00 -1.29 2.96 -0.08 -0.46 118.68 123.57 3dvt s LEU 78 Ca 0.11 -3.65 0.00 0.00 -0.22 0.00 0.00 54.13 50.36 3dvt s LEU 78 Cb -0.12 -1.46 0.00 0.00 0.50 0.00 0.00 46.19 45.11 3dvt s LEU 78 CO 0.02 -0.11 0.00 0.61 -1.32 0.00 0.00 176.35 175.55 3dvt n GLY 79 N 2.22 2.27 0.03 7.98 0.00 -1.26 -3.35 105.19 113.07 3dvt n GLY 79 Ca 0.20 -0.39 0.13 0.00 0.00 0.00 0.00 46.02 45.96 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 12.50 0.10 -3.35 1.61 6.02 -1.26 -4.82 117.38 128.17 3dvt n GLN 80 Ca 0.00 0.05 -0.40 0.00 -0.01 0.00 0.00 57.00 56.65 3dvt n GLN 80 Cb 0.00 -1.59 -0.09 0.00 1.02 0.00 0.00 30.24 29.59 3dvt n GLN 80 CO 0.00 0.00 0.00 0.08 -1.01 0.00 0.00 177.06 176.13 3dvt s VAL 81 N -3.05 5.14 0.06 5.09 1.01 -1.21 -4.48 120.40 122.97 3dvt s VAL 81 Ca 0.11 0.58 -0.18 0.00 0.00 0.00 0.00 61.98 62.49 3dvt s VAL 81 Cb 0.16 -3.75 -0.07 0.00 0.00 0.00 0.00 36.38 32.72 3dvt s VAL 81 CO 0.62 0.10 0.54 0.00 0.00 0.00 0.00 175.10 176.36 3dvt s ALA 82 N 2.14 3.61 -0.10 5.51 0.00 0.24 -0.90 121.76 132.27 3dvt s ALA 82 Ca 0.16 -0.01 0.01 0.00 0.00 0.00 0.00 51.96 52.12 3dvt s ALA 82 Cb -0.16 -2.59 0.02 0.00 0.00 0.00 0.00 23.12 20.39 3dvt s ALA 82 CO 0.10 0.42 -0.12 0.42 0.00 0.00 0.00 175.76 176.58 3dvt s ILE 83 N -1.12 1.23 -0.11 0.00 -1.09 0.19 -1.72 121.20 118.57 3dvt s ILE 83 Ca 0.29 -0.48 0.03 0.00 -2.23 0.00 0.00 60.65 58.26 3dvt s ILE 83 Cb -0.19 -1.16 -0.00 0.00 -1.58 0.00 0.00 42.46 39.54 3dvt s ILE 83 CO 0.18 0.39 -0.22 -0.22 -1.23 0.00 0.00 174.94 173.83 3dvt s LEU 84 N 1.09 2.16 -0.06 2.97 2.96 0.56 -0.80 118.68 127.57 3dvt s LEU 84 Ca -0.06 -0.54 -0.01 0.00 -0.22 0.00 0.00 54.13 53.30 3dvt s LEU 84 Cb -0.14 -1.44 0.03 0.00 0.50 0.00 0.00 46.19 45.14 3dvt s LEU 84 CO -0.02 0.15 0.02 -0.22 -1.32 0.00 0.00 176.35 174.96 3dvt s LEU 85 N 0.41 0.46 0.10 -0.68 2.96 -0.17 -0.93 118.68 120.84 3dvt s LEU 85 Ca -0.16 -0.02 -0.17 0.00 -0.22 0.00 0.00 54.13 53.55 3dvt s LEU 85 Cb -0.17 -0.31 0.04 0.00 0.50 0.00 0.00 46.19 46.24 3dvt s LEU 85 CO 0.07 -0.21 0.42 0.72 -1.32 0.00 0.00 176.35 176.04 3dvt s PHE 86 N 1.98 -0.25 -0.01 5.38 -0.71 -0.78 -1.30 117.98 122.29 3dvt s PHE 86 Ca 0.04 0.03 -0.07 0.00 -1.04 0.00 0.00 56.93 55.89 3dvt s PHE 86 Cb -0.12 0.27 -0.05 0.00 -1.21 0.00 0.00 43.02 41.91 3dvt s PHE 86 CO -0.04 -0.68 0.25 0.15 -1.34 0.00 0.00 175.22 173.57 3dvt s LYS 87 N -3.42 3.57 0.41 1.99 1.02 -0.69 -0.93 119.74 121.71 3dvt s LYS 87 Ca 0.00 -0.07 -0.23 0.00 0.02 0.00 0.00 55.97 55.70 3dvt s LYS 87 Cb 0.01 -3.10 -0.09 0.00 -0.52 0.00 0.00 37.83 34.13 3dvt s LYS 87 CO -0.09 0.67 1.04 0.45 -0.92 0.00 0.00 175.35 176.50 3dvt s SER 88 N -1.58 6.71 0.00 2.83 0.15 -1.26 -0.91 113.70 119.65 3dvt s SER 88 Ca 0.25 2.00 0.08 0.00 0.70 0.00 0.00 55.95 58.99 3dvt s SER 88 Cb -0.13 -2.58 0.07 0.00 -1.71 0.00 0.00 66.02 61.66 3dvt s SER 88 CO 0.14 -0.52 0.76 0.61 1.20 0.00 0.00 173.24 175.43