#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dvt s LYS 5 N 0.00 4.31 -0.23 0.00 2.20 -1.26 -4.66 119.74 120.11 3dvt s LYS 5 Ca 0.00 1.42 -0.16 0.00 -0.36 0.00 0.00 55.97 56.87 3dvt s LYS 5 Cb 0.00 -3.62 -0.04 0.00 -1.51 0.00 0.00 37.83 32.67 3dvt s LYS 5 CO 0.00 -0.53 0.41 0.00 -0.36 0.00 0.00 175.35 174.87 3dvt s ALA 6 N 2.79 3.57 -0.09 3.13 0.00 -1.26 -1.36 121.76 128.53 3dvt s ALA 6 Ca 0.47 -0.63 -0.01 0.00 0.00 0.00 0.00 51.96 51.79 3dvt s ALA 6 Cb -0.17 -2.69 0.03 0.00 0.00 0.00 0.00 23.12 20.29 3dvt s ALA 6 CO 0.12 -0.47 -0.01 0.08 0.00 0.00 0.00 175.76 175.47 3dvt s VAL 7 N 1.68 0.52 -0.24 0.00 1.01 -0.68 -5.02 120.40 117.67 3dvt s VAL 7 Ca 0.18 -0.02 -0.18 0.00 0.00 0.00 0.00 61.98 61.96 3dvt s VAL 7 Cb -0.15 -0.68 -0.03 0.00 0.00 0.00 0.00 36.38 35.52 3dvt s VAL 7 CO 0.09 0.24 0.50 -0.63 0.00 0.00 0.00 175.10 175.30 3dvt s ILE 8 N 1.91 5.09 -0.19 2.22 1.01 -1.26 -0.77 121.20 129.20 3dvt s ILE 8 Ca 0.04 0.88 -0.14 0.00 0.00 0.00 0.00 60.65 61.43 3dvt s ILE 8 Cb -0.13 -3.82 -0.20 0.00 0.01 0.00 0.00 42.46 38.32 3dvt s ILE 8 CO -0.06 0.12 0.15 0.29 0.00 0.00 0.00 174.94 175.43 3dvt n LYS 9 N 5.30 0.64 -3.67 2.79 4.76 0.34 -4.92 118.16 123.40 3dvt n LYS 9 Ca -0.05 0.40 -0.10 0.00 -2.87 0.00 0.00 58.31 55.69 3dvt n LYS 9 Cb 0.50 -1.68 -0.11 0.00 -1.84 0.00 0.00 35.03 31.90 3dvt n LYS 9 CO 0.00 0.00 0.00 1.21 -1.37 0.00 0.00 177.40 177.24 3dvt s ASN 10 N -6.98 -0.24 0.01 4.39 2.47 -0.54 -5.01 114.94 109.04 3dvt s ASN 10 Ca -0.29 0.89 0.02 0.00 0.42 0.00 0.00 52.86 53.91 3dvt s ASN 10 Cb 0.08 1.07 -0.01 0.00 -1.45 0.00 0.00 41.25 40.93 3dvt s ASN 10 CO 0.63 -0.22 -0.07 0.00 -3.72 0.00 0.00 177.10 173.73 3dvt s ALA 11 N 2.21 0.55 -0.60 1.71 0.00 -1.26 0.03 121.76 124.40 3dvt s ALA 11 Ca -0.04 -0.39 0.05 0.00 0.00 0.00 0.00 51.96 51.59 3dvt s ALA 11 Cb -0.11 -0.10 0.19 0.00 0.00 0.00 0.00 23.12 23.11 3dvt s ALA 11 CO -0.12 0.10 0.51 -3.47 0.00 0.00 0.00 175.76 172.78 3dvt n ASP 12 N 2.58 2.08 -3.59 0.00 2.03 0.67 -4.99 116.55 115.33 3dvt n ASP 12 Ca -0.15 -3.01 -0.05 0.00 0.52 0.00 0.00 54.79 52.09 3dvt n ASP 12 Cb 0.57 -0.68 -0.02 0.00 -0.72 0.00 0.00 41.12 40.27 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 -1.28 0.79 0.52 -0.67 0.23 -1.24 -0.86 119.30 116.80 3dvt s MET 13 Ca 0.31 -0.36 -0.22 0.00 -1.03 0.00 0.00 55.69 54.39 3dvt s MET 13 Cb 0.03 0.32 -0.06 0.00 -1.53 0.00 0.00 34.83 33.60 3dvt s MET 13 CO -0.14 -0.35 1.27 -1.54 -2.03 0.00 0.00 175.02 172.22 3dvt s SER 14 N -2.60 5.57 0.34 -1.18 1.04 -1.26 -4.80 113.70 110.80 3dvt s SER 14 Ca 0.08 2.56 0.14 0.00 0.48 0.00 0.00 55.95 59.21 3dvt s SER 14 Cb -0.00 -2.62 1.03 0.00 0.10 0.00 0.00 66.02 64.52 3dvt s SER 14 CO -0.05 -1.35 1.70 -0.08 0.98 0.00 0.00 173.24 174.44 3dvt h GLU 15 N 1.59 0.41 0.07 4.02 4.81 -2.00 -0.95 114.58 122.52 3dvt h GLU 15 Ca -0.50 -0.02 -0.00 0.00 -0.13 0.00 0.00 59.36 58.70 3dvt h GLU 15 Cb 1.28 -0.09 0.00 0.00 0.63 0.00 0.00 28.75 30.57 3dvt h GLU 15 CO 0.58 0.27 -0.03 1.49 -0.73 0.00 0.00 179.01 180.59 3dvt h GLU 16 N 0.42 -0.09 -0.51 1.92 4.81 -2.00 -2.87 114.58 116.26 3dvt h GLU 16 Ca 0.69 0.01 -0.01 0.00 -0.13 0.00 0.00 59.36 59.92 3dvt h GLU 16 Cb 1.53 0.02 -0.03 0.00 0.63 0.00 0.00 28.75 30.90 3dvt h GLU 16 CO -0.52 0.29 0.27 1.98 -0.73 0.00 0.00 179.01 180.30 3dvt h MET 17 N -0.48 0.70 -0.43 1.92 4.05 -1.59 -1.42 114.93 117.69 3dvt h MET 17 Ca -0.01 -0.07 -0.01 0.00 -0.28 0.00 0.00 59.70 59.33 3dvt h MET 17 Cb 0.41 -0.14 -0.02 0.00 -0.80 0.00 0.00 31.60 31.05 3dvt h MET 17 CO 0.02 0.52 0.25 1.96 0.23 0.00 0.00 176.91 179.89 3dvt h GLN 18 N 0.71 0.60 -0.43 0.39 4.20 -1.27 0.99 115.11 120.30 3dvt h GLN 18 Ca 0.18 -0.06 -0.02 0.00 0.06 0.00 0.00 58.65 58.81 3dvt h GLN 18 Cb 0.03 -0.12 -0.02 0.00 0.30 0.00 0.00 27.48 27.67 3dvt h GLN 18 CO -0.03 0.46 0.21 0.37 -0.67 0.00 0.00 178.83 179.17 3dvt h GLN 19 N 0.57 0.61 -0.73 1.46 5.75 -1.14 -1.94 115.11 119.69 3dvt h GLN 19 Ca 0.15 -0.09 0.04 0.00 -0.15 0.00 0.00 58.65 58.60 3dvt h GLN 19 Cb 0.03 -0.11 -0.04 0.00 1.07 0.00 0.00 27.48 28.43 3dvt h GLN 19 CO -0.03 0.53 0.48 -0.44 -2.65 0.00 0.00 178.83 176.72 3dvt h ASP 20 N 0.55 0.76 -0.59 -0.69 3.32 -1.07 0.55 116.42 119.25 3dvt h ASP 20 Ca 0.15 -0.01 0.00 0.00 0.02 0.00 0.00 57.03 57.19 3dvt h ASP 20 Cb 0.11 -0.17 -0.03 0.00 0.22 0.00 0.00 39.33 39.46 3dvt h ASP 20 CO -0.02 0.52 0.37 0.00 -1.72 0.00 0.00 179.24 178.39 3dvt h ALA 21 N 1.58 0.75 0.13 3.45 0.00 -0.08 -1.49 119.26 123.59 3dvt h ALA 21 Ca 0.29 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.14 3dvt h ALA 21 Cb 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 17.63 3dvt h ALA 21 CO -0.09 0.21 -0.06 0.28 0.00 0.00 0.00 179.25 179.59 3dvt h VAL 22 N 0.79 1.01 -0.79 0.00 2.07 -0.68 -1.23 116.25 117.41 3dvt h VAL 22 Ca 0.21 -0.56 0.14 0.00 0.82 0.00 0.00 66.70 67.31 3dvt h VAL 22 Cb -0.05 1.36 -0.09 0.00 -1.52 0.00 0.00 31.29 30.98 3dvt h VAL 22 CO -0.04 0.13 0.36 0.44 0.02 0.00 0.00 177.57 178.48 3dvt h ASP 23 N -0.44 0.39 -0.15 0.57 3.32 -0.89 -0.17 116.42 119.05 3dvt h ASP 23 Ca -0.02 0.10 -0.21 0.00 0.02 0.00 0.00 57.03 56.93 3dvt h ASP 23 Cb 0.35 0.05 0.01 0.00 0.22 0.00 0.00 39.33 39.96 3dvt h ASP 23 CO 0.03 0.15 -0.70 0.00 -1.72 0.00 0.00 179.24 177.00 3dvt h ALA 25 N 0.64 1.19 -0.59 0.00 0.00 -0.82 -1.68 119.26 118.00 3dvt h ALA 25 Ca -0.03 -0.21 0.03 0.00 0.00 0.00 0.00 54.91 54.69 3dvt h ALA 25 Cb 1.31 -0.22 -0.04 0.00 0.00 0.00 0.00 17.79 18.85 3dvt h ALA 25 CO 0.14 0.55 0.37 1.15 0.00 0.00 0.00 179.25 181.46 3dvt h THR 26 N 0.81 1.08 -0.24 0.00 2.02 -0.83 0.22 112.91 115.97 3dvt h THR 26 Ca 0.18 -0.25 -0.00 0.00 0.77 0.00 0.00 66.41 67.11 3dvt h THR 26 Cb 0.31 0.29 -0.01 0.00 -1.74 0.00 0.00 68.15 67.00 3dvt h THR 26 CO 0.00 0.13 0.15 -0.61 0.37 0.00 0.00 175.52 175.56 3dvt h GLN 27 N 0.72 0.33 -0.76 6.66 5.75 -1.23 -2.44 115.11 124.14 3dvt h GLN 27 Ca 0.24 -0.03 -0.00 0.00 -0.15 0.00 0.00 58.65 58.71 3dvt h GLN 27 Cb 0.01 -0.07 -0.04 0.00 1.07 0.00 0.00 27.48 28.46 3dvt h GLN 27 CO -0.10 0.25 0.47 0.00 -2.65 0.00 0.00 178.83 176.80 3dvt h ALA 28 N 1.06 0.97 0.00 3.38 0.00 -0.83 -2.25 119.26 121.58 3dvt h ALA 28 Ca 0.09 -0.08 -0.04 0.00 0.00 0.00 0.00 54.91 54.88 3dvt h ALA 28 Cb 0.00 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.48 3dvt h ALA 28 CO -0.02 0.43 -0.18 -0.07 0.00 0.00 0.00 179.25 179.41 3dvt h LEU 29 N 1.04 0.00 0.08 0.00 3.38 -0.86 0.15 115.31 119.10 3dvt h LEU 29 Ca 0.27 0.00 -0.28 0.00 0.09 0.00 0.00 57.88 57.96 3dvt h LEU 29 Cb -0.05 0.00 0.02 0.00 0.09 0.00 0.00 40.66 40.71 3dvt h LEU 29 CO -0.05 0.18 -1.22 -0.33 0.09 0.00 0.00 178.44 177.11 3dvt h GLU 30 N 0.00 0.45 0.02 1.13 5.08 -0.99 -3.38 114.58 116.88 3dvt h GLU 30 Ca -0.00 -0.64 -0.00 0.00 -1.00 0.00 0.00 59.36 57.72 3dvt h GLU 30 Cb 0.55 0.22 0.00 0.00 0.50 0.00 0.00 28.75 30.02 3dvt h GLU 30 CO 0.02 1.28 -0.01 -0.22 -1.00 0.00 0.00 179.01 179.08 3dvt h LYS 31 N 0.18 -0.02 -6.64 2.33 3.64 -1.27 -3.48 116.57 111.31 3dvt h LYS 31 Ca -0.16 0.00 -0.66 0.00 -1.27 0.00 0.00 60.65 58.56 3dvt h LYS 31 Cb 1.90 0.00 -0.18 0.00 -0.41 0.00 0.00 32.23 33.55 3dvt h LYS 31 CO 0.22 0.71 -0.79 0.71 -2.27 0.00 0.00 179.45 178.03 3dvt s TYR 32 N -3.02 2.50 -0.12 1.91 2.02 0.49 -5.03 117.35 116.10 3dvt s TYR 32 Ca -0.17 -0.28 0.12 0.00 -0.37 0.00 0.00 57.07 56.38 3dvt s TYR 32 Cb -0.01 -1.28 -0.17 0.00 -0.40 0.00 0.00 41.96 40.09 3dvt s TYR 32 CO 0.64 0.44 0.07 0.09 -1.57 0.00 0.00 175.55 175.22 3dvt n ASN 33 N 0.50 1.68 -4.69 2.29 3.02 -1.26 -4.48 115.26 112.32 3dvt n ASN 33 Ca -0.14 0.00 -0.40 0.00 -0.03 0.00 0.00 54.58 54.01 3dvt n ASN 33 Cb 0.54 0.91 -0.05 0.00 -0.61 0.00 0.00 39.78 40.57 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 -2.39 4.98 0.22 2.41 1.01 -1.26 -4.97 121.20 121.20 3dvt s ILE 34 Ca -0.07 1.47 -0.10 0.00 0.00 0.00 0.00 60.65 61.95 3dvt s ILE 34 Cb 0.04 -4.06 0.22 0.00 0.01 0.00 0.00 42.46 38.68 3dvt s ILE 34 CO 0.56 0.13 1.65 -0.33 0.00 0.00 0.00 174.94 176.95 3dvt h GLU 35 N 7.14 0.10 -0.51 2.79 3.07 -1.93 0.08 114.58 125.32 3dvt h GLU 35 Ca -0.34 -0.01 0.09 0.00 -0.50 0.00 0.00 59.36 58.60 3dvt h GLU 35 Cb 1.16 -0.02 -0.07 0.00 -0.84 0.00 0.00 28.75 28.98 3dvt h GLU 35 CO 0.79 0.07 0.10 -0.22 -1.40 0.00 0.00 179.01 178.35 3dvt h LYS 36 N 0.11 0.23 -0.50 2.33 3.64 -1.94 0.27 116.57 120.71 3dvt h LYS 36 Ca 0.34 -0.01 -0.05 0.00 -1.27 0.00 0.00 60.65 59.66 3dvt h LYS 36 Cb 0.57 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 32.31 3dvt h LYS 36 CO -0.57 0.15 0.13 -0.44 -2.27 0.00 0.00 179.45 176.46 3dvt h ASP 37 N 0.24 0.75 -0.40 4.20 3.32 -1.53 0.30 116.42 123.29 3dvt h ASP 37 Ca 0.26 -0.22 0.02 0.00 0.02 0.00 0.00 57.03 57.10 3dvt h ASP 37 Cb 0.34 -0.20 -0.03 0.00 0.22 0.00 0.00 39.33 39.67 3dvt h ASP 37 CO -0.33 0.77 0.24 0.40 -1.72 0.00 0.00 179.24 178.60 3dvt h ILE 38 N 0.68 1.05 0.05 0.35 2.04 -0.85 -1.76 117.51 119.07 3dvt h ILE 38 Ca 0.16 -0.17 0.00 0.00 1.00 0.00 0.00 64.86 65.86 3dvt h ILE 38 Cb 0.31 0.52 -0.01 0.00 -0.74 0.00 0.00 36.82 36.90 3dvt h ILE 38 CO -0.00 0.09 -0.07 0.00 0.00 0.00 0.00 178.15 178.17 3dvt h ALA 39 N 1.18 -0.11 -0.48 1.87 0.00 -0.15 -2.82 119.26 118.75 3dvt h ALA 39 Ca 0.16 -0.01 0.10 0.00 0.00 0.00 0.00 54.91 55.15 3dvt h ALA 39 Cb 0.00 0.10 -0.08 0.00 0.00 0.00 0.00 17.79 17.81 3dvt h ALA 39 CO -0.07 -0.58 -0.05 0.00 0.00 0.00 0.00 179.25 178.55 3dvt h ALA 40 N 0.80 0.40 -0.30 0.00 0.00 -0.23 -2.31 119.26 117.62 3dvt h ALA 40 Ca 0.01 0.16 0.07 0.00 0.00 0.00 0.00 54.91 55.15 3dvt h ALA 40 Cb 0.15 0.30 -0.08 0.00 0.00 0.00 0.00 17.79 18.16 3dvt h ALA 40 CO -0.03 -0.42 -0.23 -0.92 0.00 0.00 0.00 179.25 177.65 3dvt h TYR 41 N 0.06 -0.62 -0.36 0.00 3.20 -1.08 -1.83 116.97 116.34 3dvt h TYR 41 Ca 0.24 0.04 -0.04 0.00 3.14 0.00 0.00 58.73 62.11 3dvt h TYR 41 Cb 0.36 0.32 -0.01 0.00 1.54 0.00 0.00 36.73 38.94 3dvt h TYR 41 CO -0.35 -0.31 0.08 0.82 -1.64 0.00 0.00 178.16 176.76 3dvt h ILE 42 N -0.21 1.23 0.02 1.81 2.04 -1.27 -2.09 117.51 119.03 3dvt h ILE 42 Ca 0.16 -0.77 0.00 0.00 1.00 0.00 0.00 64.86 65.25 3dvt h ILE 42 Cb 0.45 1.05 -0.01 0.00 -0.74 0.00 0.00 36.82 37.58 3dvt h ILE 42 CO -0.42 0.26 -0.04 0.50 0.00 0.00 0.00 178.15 178.45 3dvt h LYS 43 N 0.43 -0.07 -0.54 2.37 3.11 -1.19 -0.29 116.57 120.38 3dvt h LYS 43 Ca 0.11 0.00 -0.05 0.00 -2.81 0.00 0.00 60.65 57.90 3dvt h LYS 43 Cb 0.31 0.02 -0.02 0.00 -1.00 0.00 0.00 32.23 31.54 3dvt h LYS 43 CO 0.00 -0.05 0.13 0.87 -2.81 0.00 0.00 179.45 177.59 3dvt h LYS 44 N -0.07 0.87 -0.94 1.90 1.57 -1.35 0.13 116.57 118.68 3dvt h LYS 44 Ca 0.01 -0.21 0.00 0.00 -1.87 0.00 0.00 60.65 58.58 3dvt h LYS 44 Cb 0.08 -0.11 -0.05 0.00 0.08 0.00 0.00 32.23 32.23 3dvt h LYS 44 CO -0.02 0.83 0.60 1.49 -0.57 0.00 0.00 179.45 181.77 3dvt h GLU 45 N 0.77 1.25 0.02 3.15 4.57 -1.23 -0.99 114.58 122.10 3dvt h GLU 45 Ca 0.17 -0.09 -0.20 0.00 -1.18 0.00 0.00 59.36 58.06 3dvt h GLU 45 Cb 0.35 -0.27 -0.02 0.00 -0.16 0.00 0.00 28.75 28.65 3dvt h GLU 45 CO 0.00 0.84 -0.92 0.74 -1.18 0.00 0.00 179.01 178.49 3dvt h PHE 46 N 1.28 0.18 -0.96 0.92 -1.00 -0.77 -1.79 116.94 114.80 3dvt h PHE 46 Ca 0.34 -0.11 0.03 0.00 2.81 0.00 0.00 57.97 61.04 3dvt h PHE 46 Cb -0.12 -0.02 -0.05 0.00 3.61 0.00 0.00 35.95 39.37 3dvt h PHE 46 CO -0.00 0.97 0.63 -0.44 -1.61 0.00 0.00 178.31 177.86 3dvt h ASP 47 N 0.06 1.06 -0.09 2.17 3.32 -0.54 -0.96 116.42 121.43 3dvt h ASP 47 Ca -0.04 -0.01 -0.06 0.00 0.02 0.00 0.00 57.03 56.94 3dvt h ASP 47 Cb 1.59 -0.25 0.00 0.00 0.22 0.00 0.00 39.33 40.89 3dvt h ASP 47 CO 0.13 0.73 -0.18 0.11 -1.72 0.00 0.00 179.24 178.32 3dvt h LYS 48 N 1.23 0.28 0.01 3.56 1.57 -0.94 -2.67 116.57 119.60 3dvt h LYS 48 Ca 0.37 -0.18 -0.26 0.00 -1.87 0.00 0.00 60.65 58.71 3dvt h LYS 48 Cb -0.03 0.02 -0.04 0.00 0.08 0.00 0.00 32.23 32.27 3dvt h LYS 48 CO -0.11 0.77 -1.41 0.87 -0.57 0.00 0.00 179.45 179.01 3dvt h LYS 49 N -0.18 0.02 0.00 3.15 1.57 -1.34 -3.38 116.57 116.41 3dvt h LYS 49 Ca 0.00 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.75 3dvt h LYS 49 Cb 0.77 0.01 0.00 0.00 0.08 0.00 0.00 32.23 33.09 3dvt h LYS 49 CO 0.04 0.75 -0.08 0.66 -0.57 0.00 0.00 179.45 180.25 3dvt n TYR 50 N -3.20 0.00 -1.01 -1.35 4.02 -0.37 -5.09 117.16 110.16 3dvt n TYR 50 Ca -0.10 -0.61 0.00 0.00 -0.01 0.00 0.00 57.90 57.18 3dvt n TYR 50 Cb 1.01 -0.09 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 -0.83 -5.78 -4.43 7.72 5.03 -1.01 -4.95 115.26 111.01 3dvt n ASN 51 Ca 0.08 0.85 -0.33 0.00 0.87 0.00 0.00 54.58 56.05 3dvt n ASN 51 Cb 0.54 -2.72 0.12 0.00 -1.02 0.00 0.00 39.78 36.70 3dvt n ASN 51 CO 0.00 0.00 0.00 -2.65 -1.83 0.00 0.00 177.26 172.78 3dvt n PRO 52 N -1.11 -0.32 -4.72 3.52 -0.02 -1.20 -4.60 135.00 126.56 3dvt n PRO 52 Ca 0.00 -0.05 -0.31 0.00 -2.02 0.00 0.00 63.50 61.12 3dvt n PRO 52 Cb 0.04 -1.89 -0.17 0.00 -0.02 0.00 0.00 33.50 31.47 3dvt n PRO 52 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 3dvt s THR 53 N -2.41 1.83 0.14 3.45 2.01 -1.26 -5.07 115.64 114.32 3dvt s THR 53 Ca 0.57 -0.85 0.05 0.00 0.31 0.00 0.00 61.69 61.77 3dvt s THR 53 Cb -0.21 -1.62 -0.04 0.00 0.01 0.00 0.00 72.50 70.64 3dvt s THR 53 CO 0.67 0.51 0.08 0.26 -0.69 0.00 0.00 174.62 175.45 3dvt s TRP 54 N 0.75 3.08 0.00 4.92 0.52 -1.26 -4.06 118.94 122.89 3dvt s TRP 54 Ca -0.10 -0.02 0.06 0.00 0.02 0.00 0.00 56.10 56.06 3dvt s TRP 54 Cb -0.16 -1.51 -0.02 0.00 -1.15 0.00 0.00 33.47 30.63 3dvt s TRP 54 CO 0.01 0.51 -0.19 -1.01 0.02 0.00 0.00 176.95 176.29 3dvt s HIS 55 N -1.62 1.71 -0.01 -1.98 3.76 -0.47 -4.97 115.29 111.72 3dvt s HIS 55 Ca 0.29 -0.34 0.04 0.00 -0.15 0.00 0.00 55.06 54.91 3dvt s HIS 55 Cb -0.11 -1.08 -0.01 0.00 1.11 0.00 0.00 32.58 32.49 3dvt s HIS 55 CO 0.21 0.00 -0.13 0.00 -0.85 0.00 0.00 174.74 173.97 3dvt s ILE 57 N -0.30 1.13 -0.07 0.00 -1.09 0.37 -4.89 121.20 116.34 3dvt s ILE 57 Ca 0.05 -0.42 0.02 0.00 -2.23 0.00 0.00 60.65 58.07 3dvt s ILE 57 Cb -0.05 -1.07 0.01 0.00 -1.58 0.00 0.00 42.46 39.77 3dvt s ILE 57 CO -0.00 0.37 -0.14 -0.69 -1.23 0.00 0.00 174.94 173.24 3dvt s VAL 58 N 1.10 1.27 -0.07 2.92 1.01 -1.26 -0.37 120.40 125.00 3dvt s VAL 58 Ca -0.06 -0.56 -0.31 0.00 0.00 0.00 0.00 61.98 61.05 3dvt s VAL 58 Cb -0.14 -1.15 0.12 0.00 0.00 0.00 0.00 36.38 35.20 3dvt s VAL 58 CO -0.02 0.39 1.06 -0.83 0.00 0.00 0.00 175.10 175.70 3dvt s GLY 59 N 0.65 -0.37 0.28 4.51 0.00 -0.70 -4.79 107.32 106.89 3dvt s GLY 59 Ca -0.15 1.17 0.23 0.00 0.00 0.00 0.00 44.72 45.98 3dvt s GLY 59 CO 0.04 0.38 1.39 3.21 0.00 0.00 0.00 173.10 178.12 3dvt h ARG 60 N 2.00 0.00 -1.65 2.90 3.08 -1.87 0.22 114.38 119.06 3dvt h ARG 60 Ca -0.17 0.00 -0.20 0.00 0.07 0.00 0.00 59.98 59.67 3dvt h ARG 60 Cb 1.20 0.00 -0.28 0.00 0.08 0.00 0.00 29.97 30.98 3dvt h ARG 60 CO 0.27 0.00 -0.55 1.21 -1.07 0.00 0.00 179.97 179.83 3dvt s ASN 61 N -5.38 0.25 0.11 7.04 3.84 -1.26 -4.80 114.94 114.74 3dvt s ASN 61 Ca 0.05 -0.64 -0.20 0.00 0.21 0.00 0.00 52.86 52.28 3dvt s ASN 61 Cb 0.09 1.13 0.05 0.00 -0.55 0.00 0.00 41.25 41.96 3dvt s ASN 61 CO 0.71 -0.31 0.49 0.72 -2.79 0.00 0.00 177.10 175.91 3dvt s PHE 62 N 2.26 -0.36 0.15 0.43 -0.12 -1.26 -5.17 117.98 113.91 3dvt s PHE 62 Ca 0.12 0.18 0.07 0.00 -0.05 0.00 0.00 56.93 57.24 3dvt s PHE 62 Cb -0.12 0.36 -0.04 0.00 -0.63 0.00 0.00 43.02 42.59 3dvt s PHE 62 CO -0.22 -0.72 -0.15 0.20 -0.05 0.00 0.00 175.22 174.27 3dvt s GLY 63 N -2.54 1.23 0.18 1.99 0.00 -1.26 -5.12 107.32 101.81 3dvt s GLY 63 Ca -0.00 -1.41 0.03 0.00 0.00 0.00 0.00 44.72 43.34 3dvt s GLY 63 CO -0.09 -1.47 -0.03 -1.35 0.00 0.00 0.00 173.10 170.16 3dvt s SER 64 N -2.64 1.59 -0.28 1.64 1.04 -1.26 -5.12 113.70 108.67 3dvt s SER 64 Ca 0.13 -1.14 0.01 0.00 0.48 0.00 0.00 55.95 55.43 3dvt s SER 64 Cb -0.05 0.04 0.17 0.00 0.10 0.00 0.00 66.02 66.28 3dvt s SER 64 CO 0.05 -0.48 0.46 -0.47 0.98 0.00 0.00 173.24 173.78 3dvt s TYR 65 N -3.48 -1.20 0.09 5.02 5.04 -1.26 -5.16 117.35 116.39 3dvt s TYR 65 Ca 0.23 0.79 0.04 0.00 -2.44 0.00 0.00 57.07 55.69 3dvt s TYR 65 Cb 0.05 0.08 -0.03 0.00 0.35 0.00 0.00 41.96 42.40 3dvt s TYR 65 CO 0.04 -0.92 -0.12 0.14 -1.34 0.00 0.00 175.55 173.35 3dvt s VAL 66 N 2.64 1.02 -0.33 3.14 -7.23 -1.26 -5.13 120.40 113.24 3dvt s VAL 66 Ca 0.12 -1.48 -0.10 0.00 -1.81 0.00 0.00 61.98 58.72 3dvt s VAL 66 Cb -0.13 -1.21 0.01 0.00 0.56 0.00 0.00 36.38 35.61 3dvt s VAL 66 CO -0.25 -0.40 0.16 -0.89 -0.31 0.00 0.00 175.10 173.41 3dvt s THR 67 N -1.88 4.51 0.23 5.32 2.01 -1.26 -5.08 115.64 119.50 3dvt s THR 67 Ca 0.02 -0.60 0.07 0.00 0.31 0.00 0.00 61.69 61.49 3dvt s THR 67 Cb -0.06 -3.38 -0.04 0.00 0.01 0.00 0.00 72.50 69.03 3dvt s THR 67 CO 0.01 -0.03 0.10 -1.38 -0.69 0.00 0.00 174.62 172.63 3dvt s HIS 68 N 1.58 2.96 0.25 4.92 -3.43 -1.26 -0.55 115.29 119.76 3dvt s HIS 68 Ca 0.03 -0.13 -0.30 0.00 -0.80 0.00 0.00 55.06 53.86 3dvt s HIS 68 Cb -0.18 -1.36 -0.10 0.00 -1.43 0.00 0.00 32.58 29.51 3dvt s HIS 68 CO 0.06 0.55 1.51 -1.21 -2.00 0.00 0.00 174.74 173.65 3dvt s GLU 69 N -3.55 4.21 0.28 -0.38 2.02 -0.08 -4.13 118.70 117.07 3dvt s GLU 69 Ca 0.31 2.40 -0.30 0.00 0.02 0.00 0.00 54.97 57.40 3dvt s GLU 69 Cb -0.08 -3.09 -0.13 0.00 0.10 0.00 0.00 34.13 30.94 3dvt s GLU 69 CO 0.22 -0.52 1.43 -2.37 0.02 0.00 0.00 175.26 174.05 3dvt n THR 70 N 2.52 1.23 -0.70 3.63 5.66 -1.26 -1.34 114.28 124.02 3dvt n THR 70 Ca 0.08 -0.31 0.00 0.00 -3.05 0.00 0.00 64.05 60.77 3dvt n THR 70 Cb 0.39 -1.64 0.00 0.00 -1.55 0.00 0.00 70.33 67.53 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 1.69 0.00 -2.98 1.09 5.12 -1.14 -4.92 116.66 115.52 3dvt n ARG 71 Ca 0.09 0.00 -0.24 0.00 -1.93 0.00 0.00 57.85 55.77 3dvt n ARG 71 Cb 0.34 -2.38 -0.03 0.00 -1.16 0.00 0.00 32.46 29.22 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 -2.00 2.99 -3.72 -1.55 8.25 -0.04 -3.73 115.22 115.43 3dvt n HIS 72 Ca 0.00 -3.90 -0.12 0.00 -0.26 0.00 0.00 57.72 53.44 3dvt n HIS 72 Cb 0.00 -0.46 -0.12 0.00 1.12 0.00 0.00 29.99 30.54 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 -3.20 -0.46 -0.09 4.41 2.19 -0.35 -0.75 117.98 119.73 3dvt s PHE 73 Ca 0.46 1.03 -0.07 0.00 0.33 0.00 0.00 56.93 58.69 3dvt s PHE 73 Cb 0.31 0.16 0.03 0.00 -1.31 0.00 0.00 43.02 42.20 3dvt s PHE 73 CO -0.12 -0.28 0.22 -1.50 1.83 0.00 0.00 175.22 175.37 3dvt s ILE 74 N 1.18 -0.01 -0.15 3.12 2.07 0.05 -0.24 121.20 127.21 3dvt s ILE 74 Ca -0.08 0.05 0.00 0.00 -1.41 0.00 0.00 60.65 59.21 3dvt s ILE 74 Cb -0.08 -0.32 0.02 0.00 0.13 0.00 0.00 42.46 42.21 3dvt s ILE 74 CO -0.09 0.02 -0.14 -0.47 -1.91 0.00 0.00 174.94 172.35 3dvt s TYR 75 N 0.49 2.14 0.16 3.50 5.04 0.10 -1.41 117.35 127.37 3dvt s TYR 75 Ca -0.03 -1.21 -0.14 0.00 -2.44 0.00 0.00 57.07 53.25 3dvt s TYR 75 Cb -0.05 -1.58 0.02 0.00 0.35 0.00 0.00 41.96 40.70 3dvt s TYR 75 CO -0.02 -0.66 0.40 -0.59 -1.34 0.00 0.00 175.55 173.33 3dvt s PHE 76 N 1.50 0.01 -0.08 4.97 -0.71 -0.35 -0.50 117.98 122.82 3dvt s PHE 76 Ca 0.05 -0.36 -0.02 0.00 -1.04 0.00 0.00 56.93 55.56 3dvt s PHE 76 Cb -0.13 0.20 -0.03 0.00 -1.21 0.00 0.00 43.02 41.85 3dvt s PHE 76 CO -0.11 -0.78 -0.00 0.71 -1.34 0.00 0.00 175.22 173.71 3dvt s TYR 77 N -3.88 3.15 -0.19 3.49 1.51 0.05 0.13 117.35 121.61 3dvt s TYR 77 Ca 0.09 0.18 -0.00 0.00 -1.01 0.00 0.00 57.07 56.33 3dvt s TYR 77 Cb 0.01 -1.78 0.05 0.00 -0.11 0.00 0.00 41.96 40.13 3dvt s TYR 77 CO -0.05 0.46 -0.04 -1.17 -1.11 0.00 0.00 175.55 173.64 3dvt s LEU 78 N -0.92 1.83 0.00 -1.29 2.96 0.18 -1.69 118.68 119.75 3dvt s LEU 78 Ca 0.14 -0.84 0.00 0.00 -0.22 0.00 0.00 54.13 53.21 3dvt s LEU 78 Cb -0.11 -0.95 0.00 0.00 0.50 0.00 0.00 46.19 45.63 3dvt s LEU 78 CO 0.03 -0.22 0.00 0.61 -1.32 0.00 0.00 176.35 175.45 3dvt n GLY 79 N 4.84 4.21 0.39 7.98 0.00 -0.47 -2.33 105.19 119.81 3dvt n GLY 79 Ca -0.12 0.18 0.04 0.00 0.00 0.00 0.00 46.02 46.12 3dvt n GLY 79 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 3dvt n GLN 80 N 13.55 1.00 -3.24 1.61 -0.06 -1.26 -4.83 117.38 124.16 3dvt n GLN 80 Ca 0.00 -1.28 -0.39 0.00 -2.00 0.00 0.00 57.00 53.33 3dvt n GLN 80 Cb 0.00 -1.18 -0.06 0.00 -4.06 0.00 0.00 30.24 24.94 3dvt n GLN 80 CO 0.00 0.00 0.00 0.08 -0.20 0.00 0.00 177.06 176.94 3dvt s VAL 81 N -0.80 5.11 0.10 1.69 1.01 -0.98 -4.60 120.40 121.93 3dvt s VAL 81 Ca 0.12 1.00 -0.11 0.00 0.00 0.00 0.00 61.98 62.99 3dvt s VAL 81 Cb 0.08 -3.86 -0.06 0.00 0.00 0.00 0.00 36.38 32.54 3dvt s VAL 81 CO 0.11 0.20 0.45 0.00 0.00 0.00 0.00 175.10 175.86 3dvt s ALA 82 N 1.42 3.68 -0.09 5.51 0.00 0.76 -0.65 121.76 132.38 3dvt s ALA 82 Ca 0.26 -0.29 0.01 0.00 0.00 0.00 0.00 51.96 51.93 3dvt s ALA 82 Cb -0.15 -2.35 0.02 0.00 0.00 0.00 0.00 23.12 20.63 3dvt s ALA 82 CO 0.10 0.53 -0.10 0.42 0.00 0.00 0.00 175.76 176.71 3dvt s ILE 83 N -1.40 1.07 -0.27 0.00 1.01 0.35 -1.72 121.20 120.23 3dvt s ILE 83 Ca 0.34 -0.37 -0.06 0.00 0.00 0.00 0.00 60.65 60.56 3dvt s ILE 83 Cb -0.14 -1.04 -0.00 0.00 0.01 0.00 0.00 42.46 41.28 3dvt s ILE 83 CO 0.18 0.36 0.05 -0.22 0.00 0.00 0.00 174.94 175.31 3dvt s LEU 84 N 1.27 3.57 -0.08 2.97 2.96 0.51 -1.21 118.68 128.66 3dvt s LEU 84 Ca -0.03 -0.54 0.00 0.00 -0.22 0.00 0.00 54.13 53.33 3dvt s LEU 84 Cb -0.14 -1.86 0.02 0.00 0.50 0.00 0.00 46.19 44.72 3dvt s LEU 84 CO -0.03 -0.12 -0.05 -0.22 -1.32 0.00 0.00 176.35 174.60 3dvt s LEU 85 N 1.52 1.11 0.21 -0.68 2.96 -0.50 -0.48 118.68 122.81 3dvt s LEU 85 Ca 0.04 -0.20 -0.18 0.00 -0.22 0.00 0.00 54.13 53.57 3dvt s LEU 85 Cb -0.16 -0.63 0.03 0.00 0.50 0.00 0.00 46.19 45.93 3dvt s LEU 85 CO 0.01 -0.10 0.55 0.72 -1.32 0.00 0.00 176.35 176.21 3dvt s PHE 86 N 1.45 -0.13 -0.07 5.38 -0.71 -1.04 -0.77 117.98 122.09 3dvt s PHE 86 Ca -0.02 -0.22 0.00 0.00 -1.04 0.00 0.00 56.93 55.66 3dvt s PHE 86 Cb -0.13 0.43 -0.03 0.00 -1.21 0.00 0.00 43.02 42.08 3dvt s PHE 86 CO -0.04 -0.96 -0.05 0.15 -1.34 0.00 0.00 175.22 172.98 3dvt s LYS 87 N -3.88 2.81 0.29 1.99 1.02 0.07 -1.36 119.74 120.68 3dvt s LYS 87 Ca 0.10 -0.52 -0.29 0.00 0.02 0.00 0.00 55.97 55.27 3dvt s LYS 87 Cb -0.02 -2.63 -0.10 0.00 -0.52 0.00 0.00 37.83 34.56 3dvt s LYS 87 CO -0.01 0.67 1.20 0.45 -0.92 0.00 0.00 175.35 176.73 3dvt s SER 88 N -0.80 7.05 0.00 2.83 0.15 -1.26 -0.90 113.70 120.77 3dvt s SER 88 Ca 0.12 2.44 0.24 0.00 0.70 0.00 0.00 55.95 59.46 3dvt s SER 88 Cb -0.11 -2.63 0.25 0.00 -1.71 0.00 0.00 66.02 61.81 3dvt s SER 88 CO 0.02 -0.32 1.29 0.61 1.20 0.00 0.00 173.24 176.04