#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 1.29 -3.50 0.58 0.00 -1.26 -4.65 120.51 112.97 3dvt n ALA 6 Ca 0.00 0.42 -0.36 0.00 0.00 0.00 0.00 53.44 53.50 3dvt n ALA 6 Cb 0.00 -2.31 -0.13 0.00 0.00 0.00 0.00 19.45 17.00 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 0.33 3.30 -0.52 0.00 1.01 0.63 -4.97 120.40 120.18 3dvt s VAL 7 Ca 0.72 -1.33 -0.28 0.00 0.00 0.00 0.00 61.98 61.10 3dvt s VAL 7 Cb -0.65 -2.90 0.03 0.00 0.00 0.00 0.00 36.38 32.85 3dvt s VAL 7 CO 0.45 -0.16 1.12 -0.63 0.00 0.00 0.00 175.10 175.87 3dvt s ILE 8 N 1.30 4.18 0.09 2.22 1.01 -1.26 -0.80 121.20 127.95 3dvt s ILE 8 Ca -0.03 0.98 -0.03 0.00 0.00 0.00 0.00 60.65 61.56 3dvt s ILE 8 Cb -0.20 -4.63 -0.25 0.00 0.01 0.00 0.00 42.46 37.39 3dvt s ILE 8 CO 0.00 -1.12 1.20 0.07 0.00 0.00 0.00 174.94 175.09 3dvt h LYS 9 N 9.34 0.28 -1.81 2.79 5.09 -1.66 -3.47 116.57 127.12 3dvt h LYS 9 Ca -0.24 -0.42 0.05 0.00 0.09 0.00 0.00 60.65 60.14 3dvt h LYS 9 Cb 1.06 0.15 -0.24 0.00 0.10 0.00 0.00 32.23 33.30 3dvt h LYS 9 CO 1.13 1.17 0.18 1.21 -2.09 0.00 0.00 179.45 181.05 3dvt s ASN 10 N -7.10 -0.75 0.05 7.07 2.47 -0.93 -5.03 114.94 110.72 3dvt s ASN 10 Ca -0.04 1.22 -0.05 0.00 0.42 0.00 0.00 52.86 54.41 3dvt s ASN 10 Cb 0.08 1.30 -0.02 0.00 -1.45 0.00 0.00 41.25 41.17 3dvt s ASN 10 CO 0.87 -0.19 0.09 0.00 -3.72 0.00 0.00 177.10 174.15 3dvt s ALA 11 N 1.42 0.04 -0.43 1.71 0.00 -1.26 -0.52 121.76 122.72 3dvt s ALA 11 Ca -0.09 -0.74 0.07 0.00 0.00 0.00 0.00 51.96 51.20 3dvt s ALA 11 Cb -0.04 0.32 0.23 0.00 0.00 0.00 0.00 23.12 23.63 3dvt s ALA 11 CO -0.17 -0.38 0.60 -3.47 0.00 0.00 0.00 175.76 172.34 3dvt n ASP 12 N 0.38 -0.92 -3.80 0.00 2.03 -0.19 -5.00 116.55 109.05 3dvt n ASP 12 Ca -0.17 -2.82 -0.09 0.00 0.52 0.00 0.00 54.79 52.23 3dvt n ASP 12 Cb 0.60 0.15 -0.04 0.00 -0.72 0.00 0.00 41.12 41.11 3dvt n ASP 12 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3dvt s MET 13 N -0.41 1.45 0.72 -0.67 0.23 -1.26 -1.47 119.30 117.89 3dvt s MET 13 Ca 0.34 -0.95 -0.16 0.00 -1.03 0.00 0.00 55.69 53.89 3dvt s MET 13 Cb 0.16 0.52 0.03 0.00 -1.53 0.00 0.00 34.83 34.01 3dvt s MET 13 CO -0.15 -0.62 1.25 -1.54 -2.03 0.00 0.00 175.02 171.93 3dvt s SER 14 N -2.90 4.17 0.27 -1.18 1.04 -1.26 -4.77 113.70 109.06 3dvt s SER 14 Ca 0.12 2.50 0.00 0.00 0.48 0.00 0.00 55.95 59.05 3dvt s SER 14 Cb -0.01 -2.60 0.54 0.00 0.10 0.00 0.00 66.02 64.04 3dvt s SER 14 CO 0.00 -2.29 1.80 -0.08 0.98 0.00 0.00 173.24 173.65 3dvt h GLU 15 N -0.09 0.78 -0.22 4.02 4.81 -2.01 -0.69 114.58 121.17 3dvt h GLU 15 Ca -0.49 -0.05 -0.12 0.00 -0.13 0.00 0.00 59.36 58.58 3dvt h GLU 15 Cb 1.32 -0.18 -0.01 0.00 0.63 0.00 0.00 28.75 30.51 3dvt h GLU 15 CO 0.50 0.51 -0.37 1.49 -0.73 0.00 0.00 179.01 180.42 3dvt h GLU 16 N 0.80 0.47 0.01 1.92 4.81 -1.99 -1.76 114.58 118.84 3dvt h GLU 16 Ca 0.48 -0.22 -0.23 0.00 -0.13 0.00 0.00 59.36 59.26 3dvt h GLU 16 Cb 0.58 -0.01 0.00 0.00 0.63 0.00 0.00 28.75 29.96 3dvt h GLU 16 CO -0.31 0.77 -0.96 1.98 -0.73 0.00 0.00 179.01 179.76 3dvt h MET 17 N 0.40 0.41 -0.38 1.92 4.05 -1.66 -0.76 114.93 118.90 3dvt h MET 17 Ca 0.04 -0.45 -0.10 0.00 -0.28 0.00 0.00 59.70 58.91 3dvt h MET 17 Cb 0.83 0.13 -0.01 0.00 -0.80 0.00 0.00 31.60 31.75 3dvt h MET 17 CO 0.07 1.12 -0.13 1.96 0.23 0.00 0.00 176.91 180.15 3dvt h GLN 18 N 0.23 0.77 -0.06 0.39 4.20 -1.08 0.29 115.11 119.85 3dvt h GLN 18 Ca -0.08 -0.31 -0.00 0.00 0.06 0.00 0.00 58.65 58.31 3dvt h GLN 18 Cb 1.60 -0.03 -0.00 0.00 0.30 0.00 0.00 27.48 29.35 3dvt h GLN 18 CO 0.17 0.93 0.03 0.37 -0.67 0.00 0.00 178.83 179.66 3dvt h GLN 19 N 0.57 0.08 -0.92 1.46 5.75 -1.32 -0.84 115.11 119.89 3dvt h GLN 19 Ca 0.09 -0.01 0.10 0.00 -0.15 0.00 0.00 58.65 58.69 3dvt h GLN 19 Cb 0.67 -0.02 -0.08 0.00 1.07 0.00 0.00 27.48 29.12 3dvt h GLN 19 CO 0.05 0.11 0.56 -0.44 -2.65 0.00 0.00 178.83 176.46 3dvt h ASP 20 N 0.03 0.82 -0.05 -0.69 3.32 -1.05 0.58 116.42 119.38 3dvt h ASP 20 Ca 0.02 0.04 -0.00 0.00 0.02 0.00 0.00 57.03 57.11 3dvt h ASP 20 Cb 0.05 -0.12 -0.00 0.00 0.22 0.00 0.00 39.33 39.48 3dvt h ASP 20 CO -0.00 0.46 0.02 0.00 -1.72 0.00 0.00 179.24 178.00 3dvt h ALA 21 N 1.49 0.06 -0.44 3.45 0.00 -0.48 0.62 119.26 123.96 3dvt h ALA 21 Ca 0.45 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 55.27 3dvt h ALA 21 Cb 0.40 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.15 3dvt h ALA 21 CO -0.25 -0.38 0.17 0.28 0.00 0.00 0.00 179.25 179.06 3dvt h VAL 22 N -0.04 1.21 -0.28 0.00 2.07 -0.82 -1.14 116.25 117.25 3dvt h VAL 22 Ca 0.02 -0.66 0.00 0.00 0.82 0.00 0.00 66.70 66.88 3dvt h VAL 22 Cb 0.11 0.81 -0.01 0.00 -1.52 0.00 0.00 31.29 30.67 3dvt h VAL 22 CO -0.00 0.24 0.18 0.44 0.02 0.00 0.00 177.57 178.45 3dvt h ASP 23 N 0.57 0.33 -0.11 0.57 3.32 0.51 0.87 116.42 122.48 3dvt h ASP 23 Ca 0.15 -0.03 -0.00 0.00 0.02 0.00 0.00 57.03 57.17 3dvt h ASP 23 Cb 0.21 -0.08 -0.01 0.00 0.22 0.00 0.00 39.33 39.67 3dvt h ASP 23 CO -0.01 0.25 0.06 0.00 -1.72 0.00 0.00 179.24 177.83 3dvt h ALA 25 N 1.00 1.58 -0.19 0.00 0.00 -1.16 -0.14 119.26 120.34 3dvt h ALA 25 Ca 0.04 -0.13 -0.07 0.00 0.00 0.00 0.00 54.91 54.75 3dvt h ALA 25 Cb 0.03 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 17.70 3dvt h ALA 25 CO -0.01 0.31 -0.14 1.15 0.00 0.00 0.00 179.25 180.57 3dvt h THR 26 N 0.38 1.32 -0.94 0.00 2.02 -0.24 -1.46 112.91 113.99 3dvt h THR 26 Ca 0.09 -1.26 0.12 0.00 0.77 0.00 0.00 66.41 66.13 3dvt h THR 26 Cb 0.18 1.73 -0.08 0.00 -1.74 0.00 0.00 68.15 68.24 3dvt h THR 26 CO -0.00 0.38 0.57 1.56 0.37 0.00 0.00 175.52 178.40 3dvt h GLN 27 N 0.11 0.88 -0.29 6.66 4.20 -0.77 -2.37 115.11 123.54 3dvt h GLN 27 Ca 0.04 -0.05 -0.16 0.00 0.06 0.00 0.00 58.65 58.53 3dvt h GLN 27 Cb 0.66 -0.20 -0.00 0.00 0.30 0.00 0.00 27.48 28.24 3dvt h GLN 27 CO 0.04 0.58 -0.46 0.00 -0.67 0.00 0.00 178.83 178.32 3dvt h ALA 28 N 1.52 0.45 0.00 3.87 0.00 -0.74 -1.80 119.26 122.56 3dvt h ALA 28 Ca 0.47 -0.48 -0.04 0.00 0.00 0.00 0.00 54.91 54.86 3dvt h ALA 28 Cb 0.48 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.18 3dvt h ALA 28 CO -0.27 0.60 -0.21 -0.07 0.00 0.00 0.00 179.25 179.30 3dvt h LEU 29 N 0.60 0.00 -0.08 0.00 3.38 -1.20 0.18 115.31 118.19 3dvt h LEU 29 Ca 0.03 0.00 -0.24 0.00 0.09 0.00 0.00 57.88 57.75 3dvt h LEU 29 Cb 1.06 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.81 3dvt h LEU 29 CO 0.11 0.21 -1.04 -0.08 0.09 0.00 0.00 178.44 177.72 3dvt h GLU 30 N 0.00 0.34 0.06 1.13 4.81 -1.24 -3.38 114.58 116.31 3dvt h GLU 30 Ca -0.00 -0.43 -0.08 0.00 -0.13 0.00 0.00 59.36 58.71 3dvt h GLU 30 Cb 0.66 0.14 0.01 0.00 0.63 0.00 0.00 28.75 30.18 3dvt h GLU 30 CO 0.03 1.13 -0.36 -0.22 -0.73 0.00 0.00 179.01 178.86 3dvt h LYS 31 N 0.16 0.12 -6.35 1.92 3.64 -0.88 -3.48 116.57 111.71 3dvt h LYS 31 Ca -0.10 -0.21 -0.61 0.00 -1.27 0.00 0.00 60.65 58.47 3dvt h LYS 31 Cb 1.71 0.08 -0.14 0.00 -0.41 0.00 0.00 32.23 33.47 3dvt h LYS 31 CO 0.18 1.10 -0.74 0.71 -2.27 0.00 0.00 179.45 178.42 3dvt s TYR 32 N -2.31 2.45 -0.12 1.91 2.02 0.60 -5.04 117.35 116.86 3dvt s TYR 32 Ca -0.17 -0.29 0.13 0.00 -0.37 0.00 0.00 57.07 56.37 3dvt s TYR 32 Cb -0.01 -1.13 -0.18 0.00 -0.40 0.00 0.00 41.96 40.24 3dvt s TYR 32 CO 0.74 0.61 0.08 0.09 -1.57 0.00 0.00 175.55 175.50 3dvt n ASN 33 N -0.34 1.60 -4.70 2.29 3.02 -1.26 -4.49 115.26 111.37 3dvt n ASN 33 Ca -0.08 0.00 -0.38 0.00 -0.03 0.00 0.00 54.58 54.09 3dvt n ASN 33 Cb 0.58 0.93 -0.07 0.00 -0.61 0.00 0.00 39.78 40.61 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 -2.41 5.21 0.22 2.41 1.01 -1.26 -4.97 121.20 121.41 3dvt s ILE 34 Ca -0.07 0.81 -0.08 0.00 0.00 0.00 0.00 60.65 61.32 3dvt s ILE 34 Cb 0.05 -3.76 0.18 0.00 0.01 0.00 0.00 42.46 38.93 3dvt s ILE 34 CO 0.57 0.31 1.84 -0.33 0.00 0.00 0.00 174.94 177.32 3dvt h GLU 35 N 6.94 0.84 -1.00 2.79 3.07 -1.94 -1.14 114.58 124.14 3dvt h GLU 35 Ca -0.39 -0.05 0.05 0.00 -0.50 0.00 0.00 59.36 58.47 3dvt h GLU 35 Cb 1.17 -0.19 -0.06 0.00 -0.84 0.00 0.00 28.75 28.83 3dvt h GLU 35 CO 0.75 0.56 0.65 -0.22 -1.40 0.00 0.00 179.01 179.34 3dvt h LYS 36 N 0.86 1.19 -0.28 2.33 3.11 -1.93 0.14 116.57 121.99 3dvt h LYS 36 Ca 0.33 -0.07 -0.06 0.00 -2.81 0.00 0.00 60.65 58.04 3dvt h LYS 36 Cb 0.13 -0.27 -0.01 0.00 -1.00 0.00 0.00 32.23 31.08 3dvt h LYS 36 CO -0.16 0.79 -0.05 -0.44 -2.81 0.00 0.00 179.45 176.78 3dvt h ASP 37 N 1.23 0.52 -0.18 4.20 3.32 -1.66 -1.35 116.42 122.50 3dvt h ASP 37 Ca 0.42 -0.35 0.03 0.00 0.02 0.00 0.00 57.03 57.15 3dvt h ASP 37 Cb 0.08 -0.14 -0.03 0.00 0.22 0.00 0.00 39.33 39.46 3dvt h ASP 37 CO -0.15 0.75 -0.03 0.40 -1.72 0.00 0.00 179.24 178.49 3dvt h ILE 38 N 0.28 0.83 -0.94 0.35 2.04 -1.06 -2.35 117.51 116.67 3dvt h ILE 38 Ca 0.07 -0.01 0.08 0.00 1.00 0.00 0.00 64.86 66.01 3dvt h ILE 38 Cb 0.51 0.81 -0.07 0.00 -0.74 0.00 0.00 36.82 37.34 3dvt h ILE 38 CO 0.02 0.00 0.59 0.00 0.00 0.00 0.00 178.15 178.77 3dvt h ALA 39 N 1.17 1.34 -0.01 1.87 0.00 -0.71 -2.53 119.26 120.39 3dvt h ALA 39 Ca 0.09 -0.00 -0.15 0.00 0.00 0.00 0.00 54.91 54.85 3dvt h ALA 39 Cb 0.13 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 3dvt h ALA 39 CO -0.18 0.31 -0.68 0.00 0.00 0.00 0.00 179.25 178.70 3dvt h ALA 40 N 1.46 0.86 -0.12 0.00 0.00 -0.95 -0.97 119.26 119.54 3dvt h ALA 40 Ca 0.43 -0.61 -0.18 0.00 0.00 0.00 0.00 54.91 54.54 3dvt h ALA 40 Cb 0.27 -0.10 0.01 0.00 0.00 0.00 0.00 17.79 17.96 3dvt h ALA 40 CO -0.20 0.84 -0.63 -0.92 0.00 0.00 0.00 179.25 178.34 3dvt h TYR 41 N 0.02 0.86 -0.04 0.00 3.20 -1.20 -1.96 116.97 117.85 3dvt h TYR 41 Ca -0.01 -0.38 -0.02 0.00 3.14 0.00 0.00 58.73 61.46 3dvt h TYR 41 Cb 1.21 -0.13 -0.00 0.00 1.54 0.00 0.00 36.73 39.34 3dvt h TYR 41 CO 0.00 1.19 -0.05 0.82 -1.64 0.00 0.00 178.16 178.48 3dvt h ILE 42 N 0.29 1.39 0.05 1.81 2.04 -1.46 -1.71 117.51 119.92 3dvt h ILE 42 Ca -0.04 -1.24 0.02 0.00 1.00 0.00 0.00 64.86 64.59 3dvt h ILE 42 Cb 1.27 2.12 -0.05 0.00 -0.74 0.00 0.00 36.82 39.42 3dvt h ILE 42 CO 0.13 0.34 -0.49 0.50 0.00 0.00 0.00 178.15 178.63 3dvt h LYS 43 N -0.35 -0.65 -0.57 2.37 3.11 -1.23 -1.92 116.57 117.33 3dvt h LYS 43 Ca 0.01 0.04 -0.02 0.00 -2.81 0.00 0.00 60.65 57.87 3dvt h LYS 43 Cb 0.57 0.15 -0.03 0.00 -1.00 0.00 0.00 32.23 31.92 3dvt h LYS 43 CO 0.01 -0.43 0.28 0.87 -2.81 0.00 0.00 179.45 177.37 3dvt h LYS 44 N -0.67 0.80 -0.40 1.90 1.57 -1.41 -0.44 116.57 117.92 3dvt h LYS 44 Ca 0.02 -0.10 -0.11 0.00 -1.87 0.00 0.00 60.65 58.59 3dvt h LYS 44 Cb 0.72 -0.16 -0.01 0.00 0.08 0.00 0.00 32.23 32.85 3dvt h LYS 44 CO -0.31 0.62 -0.21 1.49 -0.57 0.00 0.00 179.45 180.47 3dvt h GLU 45 N 0.81 0.79 -0.05 3.15 4.81 -1.18 -2.14 114.58 120.76 3dvt h GLU 45 Ca 0.20 -0.31 -0.16 0.00 -0.13 0.00 0.00 59.36 58.96 3dvt h GLU 45 Cb 0.08 -0.04 -0.01 0.00 0.63 0.00 0.00 28.75 29.41 3dvt h GLU 45 CO -0.03 0.93 -0.67 0.74 -0.73 0.00 0.00 179.01 179.25 3dvt h PHE 46 N 0.69 0.31 -0.95 0.92 -1.00 -0.80 -1.10 116.94 115.01 3dvt h PHE 46 Ca 0.10 -0.13 0.00 0.00 2.81 0.00 0.00 57.97 60.75 3dvt h PHE 46 Cb 0.72 -0.05 -0.05 0.00 3.61 0.00 0.00 35.95 40.18 3dvt h PHE 46 CO 0.04 0.83 0.60 -0.44 -1.61 0.00 0.00 178.31 177.73 3dvt h ASP 47 N 0.16 1.12 0.01 2.17 3.32 -1.00 -0.62 116.42 121.58 3dvt h ASP 47 Ca -0.02 -0.05 -0.00 0.00 0.02 0.00 0.00 57.03 56.98 3dvt h ASP 47 Cb 1.21 -0.28 0.00 0.00 0.22 0.00 0.00 39.33 40.48 3dvt h ASP 47 CO 0.10 0.83 -0.01 0.50 -1.72 0.00 0.00 179.24 178.95 3dvt h LYS 48 N 1.30 -0.02 0.06 3.56 3.64 -1.15 -2.38 116.57 121.59 3dvt h LYS 48 Ca 0.34 0.00 -0.24 0.00 -1.27 0.00 0.00 60.65 59.49 3dvt h LYS 48 Cb -0.10 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 31.71 3dvt h LYS 48 CO -0.07 0.67 -1.11 0.87 -2.27 0.00 0.00 179.45 177.54 3dvt h LYS 49 N -0.73 0.14 0.00 1.90 1.57 -1.23 -3.36 116.57 114.86 3dvt h LYS 49 Ca -0.00 -0.24 0.00 0.00 -1.87 0.00 0.00 60.65 58.54 3dvt h LYS 49 Cb 0.70 0.09 0.00 0.00 0.08 0.00 0.00 32.23 33.09 3dvt h LYS 49 CO 0.00 1.10 -0.04 0.66 -0.57 0.00 0.00 179.45 180.61 3dvt n TYR 50 N -3.46 0.00 -0.34 -1.35 4.02 -0.25 -5.08 117.16 110.70 3dvt n TYR 50 Ca -0.04 -0.51 0.00 0.00 -0.01 0.00 0.00 57.90 57.34 3dvt n TYR 50 Cb 0.97 -0.07 0.00 0.00 -0.02 0.00 0.00 39.34 40.23 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 -0.62 -2.02 -4.70 7.72 5.03 -0.90 -4.93 115.26 114.84 3dvt n ASN 51 Ca 0.04 0.38 -0.31 0.00 0.87 0.00 0.00 54.58 55.56 3dvt n ASN 51 Cb 0.42 -0.32 0.14 0.00 -1.02 0.00 0.00 39.78 39.01 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 -4.56 1.38 -0.13 3.52 0.02 -1.18 -4.46 135.00 129.60 3dvt s PRO 52 Ca 0.00 1.49 0.02 0.00 0.02 0.00 0.00 61.00 62.53 3dvt s PRO 52 Cb 0.00 -1.77 -0.00 0.00 0.02 0.00 0.00 34.50 32.75 3dvt s PRO 52 CO 0.00 -2.35 -0.20 0.99 -0.33 0.00 0.00 177.00 175.11 3dvt s THR 53 N -2.64 2.37 0.21 0.99 2.01 -1.26 -5.08 115.64 112.24 3dvt s THR 53 Ca 0.66 -0.89 0.07 0.00 0.31 0.00 0.00 61.69 61.84 3dvt s THR 53 Cb -0.22 -1.95 -0.04 0.00 0.01 0.00 0.00 72.50 70.30 3dvt s THR 53 CO 0.56 0.54 0.10 0.26 -0.69 0.00 0.00 174.62 175.40 3dvt s TRP 54 N 0.54 3.00 -0.02 4.92 0.52 -1.26 -4.42 118.94 122.21 3dvt s TRP 54 Ca -0.12 -0.10 0.02 0.00 0.02 0.00 0.00 56.10 55.92 3dvt s TRP 54 Cb -0.17 -1.40 0.00 0.00 -1.15 0.00 0.00 33.47 30.76 3dvt s TRP 54 CO 0.04 0.53 -0.09 -1.01 0.02 0.00 0.00 176.95 176.45 3dvt s HIS 55 N -1.95 0.92 -0.03 -1.98 3.76 0.42 -4.97 115.29 111.46 3dvt s HIS 55 Ca 0.31 -0.22 0.02 0.00 -0.15 0.00 0.00 55.06 55.01 3dvt s HIS 55 Cb -0.09 -0.66 0.01 0.00 1.11 0.00 0.00 32.58 32.95 3dvt s HIS 55 CO 0.22 -0.09 -0.08 0.00 -0.85 0.00 0.00 174.74 173.94 3dvt s ILE 57 N 0.29 1.77 -0.04 0.00 -1.09 0.63 -4.88 121.20 117.89 3dvt s ILE 57 Ca -0.04 -0.92 0.00 0.00 -2.23 0.00 0.00 60.65 57.46 3dvt s ILE 57 Cb -0.09 -1.50 0.03 0.00 -1.58 0.00 0.00 42.46 39.31 3dvt s ILE 57 CO 0.00 0.50 -0.01 -0.69 -1.23 0.00 0.00 174.94 173.51 3dvt s VAL 58 N -0.18 0.30 0.00 2.92 1.01 -1.26 -0.52 120.40 122.67 3dvt s VAL 58 Ca -0.01 0.03 0.00 0.00 0.00 0.00 0.00 61.98 62.00 3dvt s VAL 58 Cb -0.12 -0.38 0.00 0.00 0.00 0.00 0.00 36.38 35.88 3dvt s VAL 58 CO 0.02 0.18 0.00 0.61 0.00 0.00 0.00 175.10 175.91 3dvt n GLY 59 N 4.20 0.42 0.09 4.51 0.00 -0.63 -4.77 105.19 109.02 3dvt n GLY 59 Ca -0.24 -0.94 0.12 0.00 0.00 0.00 0.00 46.02 44.96 3dvt n GLY 59 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3dvt h ARG 60 N 0.00 0.00 -2.07 1.61 3.08 -1.86 -0.79 114.38 114.34 3dvt h ARG 60 Ca 0.00 0.00 -0.43 0.00 0.07 0.00 0.00 59.98 59.62 3dvt h ARG 60 Cb 0.00 0.00 -0.33 0.00 0.08 0.00 0.00 29.97 29.72 3dvt h ARG 60 CO 0.00 0.00 -0.74 1.21 -1.07 0.00 0.00 179.97 179.37 3dvt s ASN 61 N -4.82 1.41 0.08 7.04 3.84 -1.26 -4.90 114.94 116.33 3dvt s ASN 61 Ca 0.03 -1.90 -0.07 0.00 0.21 0.00 0.00 52.86 51.13 3dvt s ASN 61 Cb 0.11 0.32 -0.01 0.00 -0.55 0.00 0.00 41.25 41.13 3dvt s ASN 61 CO 0.75 -0.25 0.14 0.72 -2.79 0.00 0.00 177.10 175.68 3dvt s PHE 62 N 1.15 0.23 0.14 0.43 -0.12 -1.26 -5.16 117.98 113.38 3dvt s PHE 62 Ca 0.20 -0.68 0.02 0.00 -0.05 0.00 0.00 56.93 56.42 3dvt s PHE 62 Cb -0.14 -0.13 -0.04 0.00 -0.63 0.00 0.00 43.02 42.08 3dvt s PHE 62 CO -0.04 -0.51 -0.04 0.20 -0.05 0.00 0.00 175.22 174.79 3dvt s GLY 63 N -2.86 1.01 0.02 1.99 0.00 -1.26 -5.11 107.32 101.10 3dvt s GLY 63 Ca 0.05 -1.48 -0.15 0.00 0.00 0.00 0.00 44.72 43.15 3dvt s GLY 63 CO -0.11 -1.50 0.32 -1.35 0.00 0.00 0.00 173.10 170.46 3dvt s SER 64 N -3.12 -0.17 -0.22 1.64 1.04 -1.26 -5.13 113.70 106.48 3dvt s SER 64 Ca 0.18 -0.04 -0.04 0.00 0.48 0.00 0.00 55.95 56.52 3dvt s SER 64 Cb 0.05 0.34 0.08 0.00 0.10 0.00 0.00 66.02 66.59 3dvt s SER 64 CO -0.00 -0.55 0.10 -0.47 0.98 0.00 0.00 173.24 173.30 3dvt s TYR 65 N -1.99 0.34 0.17 5.02 5.04 -1.26 -5.16 117.35 119.51 3dvt s TYR 65 Ca -0.09 -0.60 0.05 0.00 -2.44 0.00 0.00 57.07 54.00 3dvt s TYR 65 Cb -0.03 -0.82 -0.05 0.00 0.35 0.00 0.00 41.96 41.42 3dvt s TYR 65 CO 0.00 -0.64 -0.10 0.14 -1.34 0.00 0.00 175.55 173.61 3dvt s VAL 66 N 2.09 1.29 -0.37 3.14 -7.23 -1.26 -5.11 120.40 112.94 3dvt s VAL 66 Ca 0.05 -2.09 -0.10 0.00 -1.81 0.00 0.00 61.98 58.02 3dvt s VAL 66 Cb -0.16 -1.94 0.03 0.00 0.56 0.00 0.00 36.38 34.87 3dvt s VAL 66 CO -0.20 -0.67 0.19 -0.89 -0.31 0.00 0.00 175.10 173.23 3dvt s THR 67 N -3.26 4.48 0.27 5.32 2.01 -1.26 -5.07 115.64 118.14 3dvt s THR 67 Ca 0.19 -0.90 0.06 0.00 0.31 0.00 0.00 61.69 61.36 3dvt s THR 67 Cb 0.02 -3.51 -0.03 0.00 0.01 0.00 0.00 72.50 69.00 3dvt s THR 67 CO 0.03 -0.23 0.30 -1.38 -0.69 0.00 0.00 174.62 172.65 3dvt s HIS 68 N 1.53 3.18 0.13 4.92 -3.43 -1.26 -0.11 115.29 120.26 3dvt s HIS 68 Ca 0.02 -0.13 -0.24 0.00 -0.80 0.00 0.00 55.06 53.91 3dvt s HIS 68 Cb -0.19 -1.60 -0.07 0.00 -1.43 0.00 0.00 32.58 29.29 3dvt s HIS 68 CO 0.06 0.37 0.73 -2.00 -2.00 0.00 0.00 174.74 171.91 3dvt s GLU 69 N -3.96 4.49 0.37 -0.38 2.12 0.28 -3.57 118.70 118.06 3dvt s GLU 69 Ca 0.36 1.07 -0.27 0.00 0.36 0.00 0.00 54.97 56.49 3dvt s GLU 69 Cb -0.08 -3.27 -0.12 0.00 0.26 0.00 0.00 34.13 30.92 3dvt s GLU 69 CO 0.27 0.55 1.17 -2.37 -0.54 0.00 0.00 175.26 174.34 3dvt n THR 70 N 1.76 2.23 -0.92 -1.70 5.66 -1.26 -1.13 114.28 118.92 3dvt n THR 70 Ca -0.06 -0.50 0.00 0.00 -3.05 0.00 0.00 64.05 60.44 3dvt n THR 70 Cb 0.49 -1.37 0.00 0.00 -1.55 0.00 0.00 70.33 67.91 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 0.37 -0.19 -2.83 1.09 5.12 -1.20 -4.90 116.66 114.11 3dvt n ARG 71 Ca 0.07 0.05 -0.14 0.00 -1.93 0.00 0.00 57.85 55.90 3dvt n ARG 71 Cb 0.37 -3.20 0.01 0.00 -1.16 0.00 0.00 32.46 28.48 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 -2.28 1.10 -3.75 -1.55 8.25 -0.28 -4.34 115.22 112.37 3dvt n HIS 72 Ca 0.00 -3.19 -0.13 0.00 -0.26 0.00 0.00 57.72 54.14 3dvt n HIS 72 Cb 0.05 -0.38 -0.14 0.00 1.12 0.00 0.00 29.99 30.65 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 -2.94 -0.24 -0.07 4.41 2.19 -1.06 -1.09 117.98 119.19 3dvt s PHE 73 Ca 0.33 0.61 -0.09 0.00 0.33 0.00 0.00 56.93 58.12 3dvt s PHE 73 Cb 0.41 -0.01 0.02 0.00 -1.31 0.00 0.00 43.02 42.14 3dvt s PHE 73 CO -0.02 -0.18 0.22 -1.50 1.83 0.00 0.00 175.22 175.57 3dvt s ILE 74 N 1.04 0.02 -0.20 3.12 2.07 0.43 -1.02 121.20 126.67 3dvt s ILE 74 Ca -0.08 -0.16 -0.02 0.00 -1.41 0.00 0.00 60.65 58.98 3dvt s ILE 74 Cb -0.09 -0.37 0.06 0.00 0.13 0.00 0.00 42.46 42.18 3dvt s ILE 74 CO -0.06 -0.09 0.02 -0.47 -1.91 0.00 0.00 174.94 172.43 3dvt s TYR 75 N -0.27 1.25 0.21 3.50 5.04 0.32 -1.52 117.35 125.88 3dvt s TYR 75 Ca -0.04 -0.98 -0.04 0.00 -2.44 0.00 0.00 57.07 53.57 3dvt s TYR 75 Cb -0.03 -1.11 -0.03 0.00 0.35 0.00 0.00 41.96 41.14 3dvt s TYR 75 CO 0.01 -0.63 0.22 -0.59 -1.34 0.00 0.00 175.55 173.22 3dvt s PHE 76 N 1.78 0.93 -0.15 4.97 -0.71 0.02 -1.61 117.98 123.21 3dvt s PHE 76 Ca -0.01 -1.19 0.00 0.00 -1.04 0.00 0.00 56.93 54.68 3dvt s PHE 76 Cb -0.17 -0.36 -0.00 0.00 -1.21 0.00 0.00 43.02 41.28 3dvt s PHE 76 CO -0.08 -0.73 -0.15 0.71 -1.34 0.00 0.00 175.22 173.64 3dvt s TYR 77 N -4.12 2.78 -0.53 3.49 1.51 0.02 -0.24 117.35 120.27 3dvt s TYR 77 Ca 0.34 -0.95 -0.09 0.00 -1.01 0.00 0.00 57.07 55.35 3dvt s TYR 77 Cb 0.05 -1.88 0.14 0.00 -0.11 0.00 0.00 41.96 40.16 3dvt s TYR 77 CO 0.11 -0.42 0.41 -0.51 -1.11 0.00 0.00 175.55 174.03 3dvt s LEU 78 N 0.72 5.79 0.00 -1.29 1.43 -0.33 -0.27 118.68 124.74 3dvt s LEU 78 Ca -0.07 -2.12 0.00 0.00 -1.03 0.00 0.00 54.13 50.92 3dvt s LEU 78 Cb -0.16 -2.02 0.00 0.00 0.03 0.00 0.00 46.19 44.04 3dvt s LEU 78 CO 0.01 -0.65 0.00 0.61 0.23 0.00 0.00 176.35 176.55 3dvt n GLY 79 N 4.64 2.74 0.87 -3.19 0.00 -1.26 -2.77 105.19 106.21 3dvt n GLY 79 Ca -0.04 -0.27 0.10 0.00 0.00 0.00 0.00 46.02 45.80 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 12.83 1.99 -3.14 1.61 6.02 -1.26 -4.88 117.38 130.55 3dvt n GLN 80 Ca 0.00 -1.87 -0.41 0.00 -0.01 0.00 0.00 57.00 54.70 3dvt n GLN 80 Cb 0.00 -1.40 -0.07 0.00 1.02 0.00 0.00 30.24 29.79 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 -1.45 4.93 0.19 5.09 1.01 -1.12 -4.34 120.40 124.71 3dvt s VAL 81 Ca 0.27 0.62 -0.19 0.00 0.00 0.00 0.00 61.98 62.68 3dvt s VAL 81 Cb 0.17 -4.03 -0.08 0.00 0.00 0.00 0.00 36.38 32.45 3dvt s VAL 81 CO 0.25 -0.24 0.68 0.00 0.00 0.00 0.00 175.10 175.80 3dvt s ALA 82 N 2.62 3.46 -0.10 5.51 0.00 -0.30 -1.18 121.76 131.76 3dvt s ALA 82 Ca 0.23 0.13 0.01 0.00 0.00 0.00 0.00 51.96 52.33 3dvt s ALA 82 Cb -0.15 -2.77 0.02 0.00 0.00 0.00 0.00 23.12 20.22 3dvt s ALA 82 CO 0.14 0.35 -0.12 0.42 0.00 0.00 0.00 175.76 176.55 3dvt s ILE 83 N -1.43 1.27 -0.17 0.00 -1.09 0.67 -1.60 121.20 118.86 3dvt s ILE 83 Ca 0.40 -0.50 0.01 0.00 -2.23 0.00 0.00 60.65 58.33 3dvt s ILE 83 Cb -0.17 -1.20 0.02 0.00 -1.58 0.00 0.00 42.46 39.52 3dvt s ILE 83 CO 0.21 0.40 -0.20 -0.22 -1.23 0.00 0.00 174.94 173.90 3dvt s LEU 84 N 1.15 2.15 -0.07 2.97 2.96 0.33 -0.80 118.68 127.38 3dvt s LEU 84 Ca -0.04 -0.62 0.01 0.00 -0.22 0.00 0.00 54.13 53.26 3dvt s LEU 84 Cb -0.14 -1.48 0.02 0.00 0.50 0.00 0.00 46.19 45.09 3dvt s LEU 84 CO -0.03 0.03 -0.09 -0.22 -1.32 0.00 0.00 176.35 174.72 3dvt s LEU 85 N 1.13 1.47 0.21 -0.68 2.96 -0.57 -0.27 118.68 122.92 3dvt s LEU 85 Ca 0.01 -0.24 -0.19 0.00 -0.22 0.00 0.00 54.13 53.49 3dvt s LEU 85 Cb -0.14 -0.70 0.03 0.00 0.50 0.00 0.00 46.19 45.88 3dvt s LEU 85 CO -0.09 -0.02 0.57 0.72 -1.32 0.00 0.00 176.35 176.21 3dvt s PHE 86 N 0.90 -0.16 -0.01 5.38 -0.71 -0.66 -0.43 117.98 122.29 3dvt s PHE 86 Ca -0.11 -0.18 0.01 0.00 -1.04 0.00 0.00 56.93 55.61 3dvt s PHE 86 Cb -0.15 0.46 -0.03 0.00 -1.21 0.00 0.00 43.02 42.09 3dvt s PHE 86 CO 0.01 -0.97 -0.02 0.15 -1.34 0.00 0.00 175.22 173.05 3dvt s LYS 87 N -3.87 2.76 0.39 1.99 1.02 -0.25 -0.44 119.74 121.34 3dvt s LYS 87 Ca 0.09 -0.61 -0.25 0.00 0.02 0.00 0.00 55.97 55.22 3dvt s LYS 87 Cb -0.02 -2.65 -0.09 0.00 -0.52 0.00 0.00 37.83 34.56 3dvt s LYS 87 CO -0.02 0.63 1.11 0.45 -0.92 0.00 0.00 175.35 176.60 3dvt s SER 88 N -1.42 6.68 0.00 2.83 0.15 -1.26 0.10 113.70 120.78 3dvt s SER 88 Ca 0.18 2.21 0.27 0.00 0.70 0.00 0.00 55.95 59.30 3dvt s SER 88 Cb -0.11 -2.60 0.76 0.00 -1.71 0.00 0.00 66.02 62.35 3dvt s SER 88 CO 0.08 -0.56 1.58 0.61 1.20 0.00 0.00 173.24 176.16