#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 3.68 -0.30 3.14 0.00 -1.26 -4.57 121.76 122.45 3dvt s ALA 6 Ca 0.00 -0.70 0.02 0.00 0.00 0.00 0.00 51.96 51.28 3dvt s ALA 6 Cb 0.00 -2.20 0.09 0.00 0.00 0.00 0.00 23.12 21.01 3dvt s ALA 6 CO 0.00 0.21 0.01 0.08 0.00 0.00 0.00 175.76 176.07 3dvt s VAL 7 N -2.10 1.83 -0.27 0.00 1.01 -0.80 -4.99 120.40 115.07 3dvt s VAL 7 Ca 0.42 -1.82 -0.24 0.00 0.00 0.00 0.00 61.98 60.33 3dvt s VAL 7 Cb -0.10 -2.24 -0.00 0.00 0.00 0.00 0.00 36.38 34.03 3dvt s VAL 7 CO 0.31 -0.43 0.83 -0.63 0.00 0.00 0.00 175.10 175.19 3dvt s ILE 8 N 1.17 4.80 -0.19 2.22 1.01 -1.26 -0.67 121.20 128.29 3dvt s ILE 8 Ca 0.04 1.45 -0.17 0.00 0.00 0.00 0.00 60.65 61.98 3dvt s ILE 8 Cb -0.19 -4.15 -0.21 0.00 0.01 0.00 0.00 42.46 37.93 3dvt s ILE 8 CO -0.10 -0.16 0.22 0.29 0.00 0.00 0.00 174.94 175.19 3dvt n LYS 9 N 6.13 0.62 -4.03 2.79 4.76 -0.16 -4.98 118.16 123.29 3dvt n LYS 9 Ca 0.05 0.47 -0.12 0.00 -2.87 0.00 0.00 58.31 55.84 3dvt n LYS 9 Cb 0.48 -1.72 -0.12 0.00 -1.84 0.00 0.00 35.03 31.82 3dvt n LYS 9 CO 0.00 0.00 0.00 -0.80 -1.37 0.00 0.00 177.40 175.23 3dvt s ASN 10 N -6.94 0.53 -0.28 4.39 0.01 -0.95 -5.03 114.94 106.67 3dvt s ASN 10 Ca -0.28 -0.38 -0.21 0.00 -0.71 0.00 0.00 52.86 51.28 3dvt s ASN 10 Cb 0.07 0.03 0.11 0.00 0.41 0.00 0.00 41.25 41.87 3dvt s ASN 10 CO 0.64 -0.16 0.92 0.00 -1.51 0.00 0.00 177.10 176.99 3dvt s ALA 11 N -1.00 -2.01 -0.50 0.60 0.00 -1.26 -0.96 121.76 116.63 3dvt s ALA 11 Ca -0.08 2.07 0.06 0.00 0.00 0.00 0.00 51.96 54.00 3dvt s ALA 11 Cb -0.07 -1.47 0.21 0.00 0.00 0.00 0.00 23.12 21.79 3dvt s ALA 11 CO -0.00 -0.30 0.50 -3.47 0.00 0.00 0.00 175.76 172.49 3dvt n ASP 12 N 2.99 1.14 -3.45 0.00 2.03 0.19 -5.00 116.55 114.45 3dvt n ASP 12 Ca -0.15 -2.82 -0.13 0.00 0.52 0.00 0.00 54.79 52.20 3dvt n ASP 12 Cb 0.57 -0.64 -0.03 0.00 -0.72 0.00 0.00 41.12 40.30 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 -1.09 1.18 0.80 -0.67 0.23 -1.26 -0.60 119.30 117.90 3dvt s MET 13 Ca 0.34 -0.29 -0.14 0.00 -1.03 0.00 0.00 55.69 54.57 3dvt s MET 13 Cb 0.09 0.55 0.05 0.00 -1.53 0.00 0.00 34.83 33.98 3dvt s MET 13 CO -0.13 -0.49 0.96 -1.13 -2.03 0.00 0.00 175.02 172.20 3dvt n SER 14 N -0.07 0.20 -0.19 -1.18 3.41 -1.26 -4.79 113.62 109.74 3dvt n SER 14 Ca -0.17 0.57 0.00 0.00 -0.26 0.00 0.00 58.87 59.01 3dvt n SER 14 Cb 0.63 -1.41 0.10 0.00 -0.26 0.00 0.00 64.21 63.27 3dvt n SER 14 CO 0.00 0.00 0.00 -0.33 -0.16 0.00 0.00 175.04 174.55 3dvt h GLU 15 N -0.82 0.29 -0.58 4.33 4.39 -2.01 -1.61 114.58 118.58 3dvt h GLU 15 Ca -0.46 -0.02 -0.05 0.00 0.34 0.00 0.00 59.36 59.17 3dvt h GLU 15 Cb 1.31 -0.07 -0.02 0.00 -0.10 0.00 0.00 28.75 29.87 3dvt h GLU 15 CO 0.44 0.19 0.17 0.93 -1.16 0.00 0.00 179.01 179.58 3dvt h GLU 16 N 0.30 0.90 -0.09 2.33 3.07 -2.00 -1.99 114.58 117.09 3dvt h GLU 16 Ca 0.30 -0.20 -0.13 0.00 -0.50 0.00 0.00 59.36 58.83 3dvt h GLU 16 Cb 0.42 -0.13 -0.01 0.00 -0.84 0.00 0.00 28.75 28.19 3dvt h GLU 16 CO -0.36 0.82 -0.50 1.98 -1.40 0.00 0.00 179.01 179.55 3dvt h MET 17 N 0.82 0.25 -0.67 2.33 4.05 -1.87 -2.96 114.93 116.88 3dvt h MET 17 Ca 0.18 -0.14 -0.03 0.00 -0.28 0.00 0.00 59.70 59.43 3dvt h MET 17 Cb 0.30 0.01 -0.03 0.00 -0.80 0.00 0.00 31.60 31.08 3dvt h MET 17 CO -0.00 0.70 0.29 1.96 0.23 0.00 0.00 176.91 180.08 3dvt h GLN 18 N 0.20 0.98 -0.93 0.39 4.20 -0.90 -1.81 115.11 117.24 3dvt h GLN 18 Ca 0.01 -0.16 -0.01 0.00 0.06 0.00 0.00 58.65 58.54 3dvt h GLN 18 Cb 0.96 -0.17 -0.04 0.00 0.30 0.00 0.00 27.48 28.52 3dvt h GLN 18 CO 0.08 0.80 0.55 0.37 -0.67 0.00 0.00 178.83 179.96 3dvt h GLN 19 N 0.94 1.27 -0.50 1.46 5.75 -1.34 -1.26 115.11 121.43 3dvt h GLN 19 Ca 0.23 -0.12 -0.08 0.00 -0.15 0.00 0.00 58.65 58.52 3dvt h GLN 19 Cb 0.17 -0.26 -0.02 0.00 1.07 0.00 0.00 27.48 28.44 3dvt h GLN 19 CO -0.02 0.90 -0.01 -0.44 -2.65 0.00 0.00 178.83 176.61 3dvt h ASP 20 N 1.29 0.88 0.17 -0.69 3.32 -1.33 0.21 116.42 120.27 3dvt h ASP 20 Ca 0.33 -0.31 0.00 0.00 0.02 0.00 0.00 57.03 57.07 3dvt h ASP 20 Cb -0.03 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 39.27 3dvt h ASP 20 CO -0.06 0.98 -0.16 0.00 -1.72 0.00 0.00 179.24 178.28 3dvt h ALA 21 N 0.93 -0.32 -0.45 3.45 0.00 -1.11 0.12 119.26 121.87 3dvt h ALA 21 Ca 0.14 -0.05 0.07 0.00 0.00 0.00 0.00 54.91 55.07 3dvt h ALA 21 Cb 0.53 0.22 -0.06 0.00 0.00 0.00 0.00 17.79 18.49 3dvt h ALA 21 CO 0.03 -0.70 0.11 0.28 0.00 0.00 0.00 179.25 178.97 3dvt h VAL 22 N -0.35 0.79 -0.69 0.00 2.07 -1.13 0.08 116.25 117.01 3dvt h VAL 22 Ca -0.00 -0.09 -0.05 0.00 0.82 0.00 0.00 66.70 67.38 3dvt h VAL 22 Cb 0.33 0.51 -0.03 0.00 -1.52 0.00 0.00 31.29 30.58 3dvt h VAL 22 CO -0.03 0.05 0.23 0.44 0.02 0.00 0.00 177.57 178.27 3dvt h ASP 23 N 0.26 0.99 -0.68 0.57 3.32 -0.42 -1.35 116.42 119.11 3dvt h ASP 23 Ca 0.22 -0.20 -0.05 0.00 0.02 0.00 0.00 57.03 57.02 3dvt h ASP 23 Cb 0.26 -0.26 -0.03 0.00 0.22 0.00 0.00 39.33 39.52 3dvt h ASP 23 CO -0.27 0.93 0.22 0.00 -1.72 0.00 0.00 179.24 178.40 3dvt h ALA 25 N 1.09 0.83 0.04 0.00 0.00 -0.81 -1.68 119.26 118.73 3dvt h ALA 25 Ca 0.22 -0.50 0.03 0.00 0.00 0.00 0.00 54.91 54.66 3dvt h ALA 25 Cb 0.29 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 17.95 3dvt h ALA 25 CO -0.01 0.68 -0.25 1.15 0.00 0.00 0.00 179.25 180.82 3dvt h THR 26 N 0.32 0.43 -0.56 0.00 2.02 -1.14 -0.72 112.91 113.26 3dvt h THR 26 Ca 0.01 0.00 -0.03 0.00 0.77 0.00 0.00 66.41 67.16 3dvt h THR 26 Cb 1.03 0.43 -0.03 0.00 -1.74 0.00 0.00 68.15 67.84 3dvt h THR 26 CO 0.09 0.00 0.21 1.56 0.37 0.00 0.00 175.52 177.75 3dvt h GLN 27 N -0.42 0.81 -0.34 6.66 1.08 -1.36 -2.37 115.11 119.17 3dvt h GLN 27 Ca 0.05 -0.13 -0.09 0.00 -1.45 0.00 0.00 58.65 57.03 3dvt h GLN 27 Cb 0.48 -0.14 -0.01 0.00 -0.05 0.00 0.00 27.48 27.76 3dvt h GLN 27 CO -0.20 0.68 -0.14 0.00 -0.95 0.00 0.00 178.83 178.22 3dvt h ALA 28 N 1.43 0.48 -0.25 3.87 0.00 -0.78 -1.60 119.26 122.41 3dvt h ALA 28 Ca 0.19 -0.33 -0.04 0.00 0.00 0.00 0.00 54.91 54.73 3dvt h ALA 28 Cb 0.18 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.83 3dvt h ALA 28 CO -0.02 0.38 -0.03 -0.07 0.00 0.00 0.00 179.25 179.51 3dvt h LEU 29 N 0.48 0.36 -0.71 0.00 3.38 -1.04 0.99 115.31 118.78 3dvt h LEU 29 Ca 0.08 -0.06 -0.02 0.00 0.09 0.00 0.00 57.88 57.97 3dvt h LEU 29 Cb 0.66 -0.09 -0.03 0.00 0.09 0.00 0.00 40.66 41.29 3dvt h LEU 29 CO 0.04 0.44 0.36 -0.33 0.09 0.00 0.00 178.44 179.05 3dvt h GLU 30 N 0.37 1.01 0.00 1.13 5.08 -1.21 -3.35 114.58 117.62 3dvt h GLU 30 Ca 0.08 -0.14 -0.22 0.00 -1.00 0.00 0.00 59.36 58.09 3dvt h GLU 30 Cb 0.29 -0.19 -0.04 0.00 0.50 0.00 0.00 28.75 29.32 3dvt h GLU 30 CO 0.01 0.78 -1.54 1.63 -1.00 0.00 0.00 179.01 178.89 3dvt n LYS 31 N -4.45 0.63 -4.29 2.33 5.02 -0.62 -4.96 118.16 111.82 3dvt n LYS 31 Ca 0.06 0.25 -0.17 0.00 -2.02 0.00 0.00 58.31 56.42 3dvt n LYS 31 Cb 0.12 -1.80 -0.10 0.00 -0.02 0.00 0.00 35.03 33.22 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 -2.80 1.49 -0.15 2.13 2.02 0.27 -5.06 117.35 115.24 3dvt s TYR 32 Ca -0.04 -0.62 -0.02 0.00 -0.37 0.00 0.00 57.07 56.02 3dvt s TYR 32 Cb 0.08 -0.73 -0.09 0.00 -0.40 0.00 0.00 41.96 40.82 3dvt s TYR 32 CO 0.82 0.21 -0.16 0.09 -1.57 0.00 0.00 175.55 174.94 3dvt n ASN 33 N -0.05 2.21 -4.70 2.29 3.02 -1.26 -4.53 115.26 112.24 3dvt n ASN 33 Ca -0.11 0.02 -0.42 0.00 -0.03 0.00 0.00 54.58 54.04 3dvt n ASN 33 Cb 0.59 -0.32 -0.03 0.00 -0.61 0.00 0.00 39.78 39.41 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 -2.30 3.91 0.24 2.41 1.01 -1.26 -4.94 121.20 120.28 3dvt s ILE 34 Ca -0.21 1.31 -0.06 0.00 0.00 0.00 0.00 60.65 61.69 3dvt s ILE 34 Cb 0.06 -3.84 0.23 0.00 0.01 0.00 0.00 42.46 38.92 3dvt s ILE 34 CO 0.32 0.03 1.67 -0.33 0.00 0.00 0.00 174.94 176.64 3dvt h GLU 35 N 7.39 0.21 -0.37 2.79 3.07 -1.95 -0.13 114.58 125.59 3dvt h GLU 35 Ca -0.38 -0.01 -0.02 0.00 -0.50 0.00 0.00 59.36 58.45 3dvt h GLU 35 Cb 1.18 -0.05 -0.02 0.00 -0.84 0.00 0.00 28.75 29.03 3dvt h GLU 35 CO 0.87 0.14 0.16 -0.22 -1.40 0.00 0.00 179.01 178.56 3dvt h LYS 36 N 0.21 0.51 -0.41 2.33 3.64 -1.93 -1.02 116.57 119.92 3dvt h LYS 36 Ca 0.40 -0.06 -0.06 0.00 -1.27 0.00 0.00 60.65 59.66 3dvt h LYS 36 Cb 0.68 -0.10 -0.02 0.00 -0.41 0.00 0.00 32.23 32.38 3dvt h LYS 36 CO -0.54 0.41 0.02 -0.44 -2.27 0.00 0.00 179.45 176.64 3dvt h ASP 37 N 0.52 0.69 0.30 4.20 5.19 -1.43 0.97 116.42 126.86 3dvt h ASP 37 Ca 0.13 -0.29 -0.01 0.00 -0.62 0.00 0.00 57.03 56.23 3dvt h ASP 37 Cb 0.08 -0.18 0.00 0.00 0.18 0.00 0.00 39.33 39.41 3dvt h ASP 37 CO -0.02 0.81 -0.14 0.40 -3.12 0.00 0.00 179.24 177.17 3dvt h ILE 38 N 0.54 0.72 -0.36 0.35 2.04 -1.27 -1.80 117.51 117.72 3dvt h ILE 38 Ca 0.12 -0.50 0.08 0.00 1.00 0.00 0.00 64.86 65.56 3dvt h ILE 38 Cb 0.44 0.98 -0.09 0.00 -0.74 0.00 0.00 36.82 37.42 3dvt h ILE 38 CO 0.02 0.10 -0.30 0.00 0.00 0.00 0.00 178.15 177.97 3dvt h ALA 39 N -0.09 -0.15 -0.43 1.87 0.00 -1.19 -2.02 119.26 117.23 3dvt h ALA 39 Ca -0.04 0.10 0.09 0.00 0.00 0.00 0.00 54.91 55.06 3dvt h ALA 39 Cb 0.47 0.65 -0.09 0.00 0.00 0.00 0.00 17.79 18.82 3dvt h ALA 39 CO 0.07 -0.70 -0.18 0.00 0.00 0.00 0.00 179.25 178.43 3dvt h ALA 40 N 0.79 0.16 -0.09 0.00 0.00 -0.83 0.22 119.26 119.50 3dvt h ALA 40 Ca 0.17 0.16 0.04 0.00 0.00 0.00 0.00 54.91 55.28 3dvt h ALA 40 Cb 0.52 0.46 -0.06 0.00 0.00 0.00 0.00 17.79 18.71 3dvt h ALA 40 CO -0.50 -0.53 -0.32 -0.92 0.00 0.00 0.00 179.25 176.98 3dvt h TYR 41 N -0.09 -0.87 -0.38 0.00 3.20 -0.81 -1.55 116.97 116.47 3dvt h TYR 41 Ca 0.21 0.04 -0.03 0.00 3.14 0.00 0.00 58.73 62.09 3dvt h TYR 41 Cb 0.41 0.40 -0.02 0.00 1.54 0.00 0.00 36.73 39.07 3dvt h TYR 41 CO -0.44 -0.40 0.13 0.82 -1.64 0.00 0.00 178.16 176.64 3dvt h ILE 42 N -0.41 1.20 -0.34 1.81 2.04 -0.93 -1.21 117.51 119.68 3dvt h ILE 42 Ca 0.09 -0.65 0.05 0.00 1.00 0.00 0.00 64.86 65.34 3dvt h ILE 42 Cb 0.55 0.92 -0.04 0.00 -0.74 0.00 0.00 36.82 37.51 3dvt h ILE 42 CO -0.33 0.23 0.08 0.50 0.00 0.00 0.00 178.15 178.63 3dvt h LYS 43 N 0.46 0.19 -0.36 2.37 3.11 -0.49 -1.09 116.57 120.77 3dvt h LYS 43 Ca 0.12 -0.01 -0.08 0.00 -2.81 0.00 0.00 60.65 57.87 3dvt h LYS 43 Cb 0.23 -0.04 -0.01 0.00 -1.00 0.00 0.00 32.23 31.40 3dvt h LYS 43 CO -0.01 0.13 -0.09 0.87 -2.81 0.00 0.00 179.45 177.54 3dvt h LYS 44 N 0.20 0.69 -0.25 1.90 1.57 -1.21 -2.01 116.57 117.47 3dvt h LYS 44 Ca 0.16 -0.27 0.05 0.00 -1.87 0.00 0.00 60.65 58.72 3dvt h LYS 44 Cb 0.17 -0.04 -0.05 0.00 0.08 0.00 0.00 32.23 32.39 3dvt h LYS 44 CO -0.20 0.85 -0.05 1.49 -0.57 0.00 0.00 179.45 180.98 3dvt h GLU 45 N 0.48 0.01 0.00 3.15 4.57 -1.07 -2.63 114.58 119.10 3dvt h GLU 45 Ca 0.09 -0.00 -0.12 0.00 -1.18 0.00 0.00 59.36 58.15 3dvt h GLU 45 Cb 0.60 -0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 29.17 3dvt h GLU 45 CO 0.04 0.01 -0.59 0.74 -1.18 0.00 0.00 179.01 178.03 3dvt h PHE 46 N 0.02 0.00 -0.56 0.92 0.04 -1.17 -1.38 116.94 114.80 3dvt h PHE 46 Ca 0.12 0.00 -0.01 0.00 2.80 0.00 0.00 57.97 60.88 3dvt h PHE 46 Cb 0.18 0.00 -0.03 0.00 2.20 0.00 0.00 35.95 38.30 3dvt h PHE 46 CO -0.24 0.59 0.32 -0.44 -0.60 0.00 0.00 178.31 177.94 3dvt h ASP 47 N 0.00 0.68 0.08 2.17 3.32 -1.13 0.40 116.42 121.94 3dvt h ASP 47 Ca -0.01 -0.04 -0.10 0.00 0.02 0.00 0.00 57.03 56.90 3dvt h ASP 47 Cb 1.18 -0.17 0.01 0.00 0.22 0.00 0.00 39.33 40.57 3dvt h ASP 47 CO 0.08 0.54 -0.45 0.50 -1.72 0.00 0.00 179.24 178.18 3dvt h LYS 48 N 0.78 0.16 0.29 3.56 3.64 -1.00 -1.25 116.57 122.76 3dvt h LYS 48 Ca 0.20 -0.28 -0.01 0.00 -1.27 0.00 0.00 60.65 59.29 3dvt h LYS 48 Cb 0.00 0.10 0.00 0.00 -0.41 0.00 0.00 32.23 31.93 3dvt h LYS 48 CO -0.04 1.13 -0.14 0.87 -2.27 0.00 0.00 179.45 179.01 3dvt h LYS 49 N -0.66 -0.37 -0.20 1.90 1.57 -1.28 -3.36 116.57 114.17 3dvt h LYS 49 Ca -0.08 0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.73 3dvt h LYS 49 Cb 1.35 0.08 0.00 0.00 0.08 0.00 0.00 32.23 33.75 3dvt h LYS 49 CO 0.08 -0.12 0.00 0.66 -0.57 0.00 0.00 179.45 179.50 3dvt n TYR 50 N -5.17 0.62 -0.98 -1.35 4.02 0.13 -5.09 117.16 109.33 3dvt n TYR 50 Ca -0.10 -0.84 0.04 0.00 -0.01 0.00 0.00 57.90 56.99 3dvt n TYR 50 Cb 0.23 -0.23 -0.02 0.00 -0.02 0.00 0.00 39.34 39.30 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 -0.60 -5.32 -4.71 7.72 5.03 -0.48 -4.93 115.26 111.97 3dvt n ASN 51 Ca 0.18 1.12 -0.32 0.00 0.87 0.00 0.00 54.58 56.43 3dvt n ASN 51 Cb 0.74 -3.04 0.12 0.00 -1.02 0.00 0.00 39.78 36.59 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 -4.53 1.70 -0.14 3.52 0.02 -1.19 -4.49 135.00 129.90 3dvt s PRO 52 Ca 0.00 1.50 0.02 0.00 0.02 0.00 0.00 61.00 62.54 3dvt s PRO 52 Cb 0.00 -1.81 0.01 0.00 0.02 0.00 0.00 34.50 32.72 3dvt s PRO 52 CO 0.00 -2.11 -0.20 0.99 -0.33 0.00 0.00 177.00 175.35 3dvt s THR 53 N -2.54 1.93 0.16 0.99 2.01 -1.26 -5.08 115.64 111.85 3dvt s THR 53 Ca 0.67 -0.89 0.05 0.00 0.31 0.00 0.00 61.69 61.83 3dvt s THR 53 Cb -0.23 -1.72 -0.04 0.00 0.01 0.00 0.00 72.50 70.52 3dvt s THR 53 CO 0.53 0.52 0.14 0.26 -0.69 0.00 0.00 174.62 175.39 3dvt s TRP 54 N 0.95 3.17 -0.04 4.92 0.52 -1.26 -4.26 118.94 122.94 3dvt s TRP 54 Ca -0.05 -0.01 0.02 0.00 0.02 0.00 0.00 56.10 56.09 3dvt s TRP 54 Cb -0.15 -1.53 0.01 0.00 -1.15 0.00 0.00 33.47 30.66 3dvt s TRP 54 CO -0.04 0.52 -0.08 -1.01 0.02 0.00 0.00 176.95 176.36 3dvt s HIS 55 N -1.74 1.01 -0.07 -1.98 3.76 0.06 -4.96 115.29 111.38 3dvt s HIS 55 Ca 0.31 -0.31 0.03 0.00 -0.15 0.00 0.00 55.06 54.94 3dvt s HIS 55 Cb -0.10 -0.78 0.01 0.00 1.11 0.00 0.00 32.58 32.82 3dvt s HIS 55 CO 0.24 -0.18 -0.14 0.00 -0.85 0.00 0.00 174.74 173.80 3dvt s ILE 57 N 0.56 2.45 -0.06 0.00 -1.09 -0.19 -4.86 121.20 118.01 3dvt s ILE 57 Ca -0.14 -0.87 0.02 0.00 -2.23 0.00 0.00 60.65 57.42 3dvt s ILE 57 Cb -0.16 -1.98 0.01 0.00 -1.58 0.00 0.00 42.46 38.75 3dvt s ILE 57 CO 0.04 0.54 -0.11 -0.69 -1.23 0.00 0.00 174.94 173.49 3dvt s VAL 58 N 0.39 1.07 0.00 2.92 1.01 -1.26 -0.43 120.40 124.10 3dvt s VAL 58 Ca -0.15 -0.44 0.00 0.00 0.00 0.00 0.00 61.98 61.39 3dvt s VAL 58 Cb -0.17 -0.99 0.00 0.00 0.00 0.00 0.00 36.38 35.22 3dvt s VAL 58 CO 0.07 0.34 0.00 0.61 0.00 0.00 0.00 175.10 176.12 3dvt n GLY 59 N 3.86 1.06 0.14 4.51 0.00 -0.97 -4.79 105.19 108.99 3dvt n GLY 59 Ca -0.23 -0.67 0.12 0.00 0.00 0.00 0.00 46.02 45.25 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 -2.18 1.61 3.08 -1.87 -1.80 114.38 113.22 3dvt h ARG 60 Ca 0.00 0.00 -0.39 0.00 0.07 0.00 0.00 59.98 59.66 3dvt h ARG 60 Cb 0.00 0.00 -0.34 0.00 0.08 0.00 0.00 29.97 29.71 3dvt h ARG 60 CO 0.00 0.00 -0.69 -0.80 -1.07 0.00 0.00 179.97 177.41 3dvt s ASN 61 N -5.15 1.79 0.06 7.04 0.01 -1.26 -4.86 114.94 112.56 3dvt s ASN 61 Ca 0.07 -1.24 -0.22 0.00 -0.71 0.00 0.00 52.86 50.76 3dvt s ASN 61 Cb 0.10 0.36 0.05 0.00 0.41 0.00 0.00 41.25 42.17 3dvt s ASN 61 CO 0.67 -0.34 0.51 0.72 -1.51 0.00 0.00 177.10 177.15 3dvt s PHE 62 N 1.87 -0.41 0.28 2.20 -0.12 -1.26 -5.16 117.98 115.38 3dvt s PHE 62 Ca 0.13 0.41 0.07 0.00 -0.05 0.00 0.00 56.93 57.49 3dvt s PHE 62 Cb -0.16 0.34 -0.06 0.00 -0.63 0.00 0.00 43.02 42.52 3dvt s PHE 62 CO -0.19 -0.65 -0.07 0.20 -0.05 0.00 0.00 175.22 174.46 3dvt s GLY 63 N -2.06 1.81 0.08 1.99 0.00 -1.26 -5.13 107.32 102.75 3dvt s GLY 63 Ca -0.04 -1.89 -0.08 0.00 0.00 0.00 0.00 44.72 42.70 3dvt s GLY 63 CO -0.03 -1.84 0.18 -1.35 0.00 0.00 0.00 173.10 170.06 3dvt s SER 64 N -3.44 0.13 -0.27 1.64 1.04 -1.26 -5.12 113.70 106.41 3dvt s SER 64 Ca 0.29 -0.63 -0.01 0.00 0.48 0.00 0.00 55.95 56.09 3dvt s SER 64 Cb 0.03 0.33 0.14 0.00 0.10 0.00 0.00 66.02 66.62 3dvt s SER 64 CO 0.12 -0.70 0.33 -0.47 0.98 0.00 0.00 173.24 173.49 3dvt s TYR 65 N -3.69 -0.63 0.10 5.02 5.04 -1.26 -5.14 117.35 116.79 3dvt s TYR 65 Ca 0.04 0.15 0.03 0.00 -2.44 0.00 0.00 57.07 54.84 3dvt s TYR 65 Cb 0.04 -0.30 -0.04 0.00 0.35 0.00 0.00 41.96 42.01 3dvt s TYR 65 CO -0.10 -0.87 -0.09 0.14 -1.34 0.00 0.00 175.55 173.29 3dvt s VAL 66 N 2.43 0.90 -0.31 3.14 -7.23 -1.26 -5.13 120.40 112.94 3dvt s VAL 66 Ca 0.10 -1.78 -0.05 0.00 -1.81 0.00 0.00 61.98 58.44 3dvt s VAL 66 Cb -0.14 -1.51 0.03 0.00 0.56 0.00 0.00 36.38 35.33 3dvt s VAL 66 CO -0.27 -0.67 0.06 -0.89 -0.31 0.00 0.00 175.10 173.01 3dvt s THR 67 N -2.89 3.56 0.21 5.32 2.01 -1.26 -5.08 115.64 117.52 3dvt s THR 67 Ca 0.09 -1.07 0.06 0.00 0.31 0.00 0.00 61.69 61.07 3dvt s THR 67 Cb 0.00 -2.96 -0.04 0.00 0.01 0.00 0.00 72.50 69.52 3dvt s THR 67 CO -0.01 -0.06 0.17 -1.38 -0.69 0.00 0.00 174.62 172.65 3dvt s HIS 68 N 1.38 3.13 0.24 4.92 -3.43 -1.26 -0.27 115.29 120.01 3dvt s HIS 68 Ca -0.01 -0.07 -0.30 0.00 -0.80 0.00 0.00 55.06 53.88 3dvt s HIS 68 Cb -0.19 -1.45 -0.09 0.00 -1.43 0.00 0.00 32.58 29.42 3dvt s HIS 68 CO 0.01 0.52 1.00 -2.00 -2.00 0.00 0.00 174.74 172.27 3dvt s GLU 69 N -3.52 4.77 0.20 -0.38 2.12 0.71 -3.77 118.70 118.82 3dvt s GLU 69 Ca 0.32 1.60 -0.32 0.00 0.36 0.00 0.00 54.97 56.92 3dvt s GLU 69 Cb -0.09 -3.26 -0.15 0.00 0.26 0.00 0.00 34.13 30.90 3dvt s GLU 69 CO 0.24 0.38 1.32 -2.37 -0.54 0.00 0.00 175.26 174.29 3dvt n THR 70 N 1.53 0.79 -1.02 -1.70 5.66 -1.26 -1.72 114.28 116.56 3dvt n THR 70 Ca -0.01 -0.20 -0.01 0.00 -3.05 0.00 0.00 64.05 60.78 3dvt n THR 70 Cb 0.46 -1.18 -0.00 0.00 -1.55 0.00 0.00 70.33 68.06 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 2.06 -0.38 -3.03 1.09 5.12 -1.15 -4.93 116.66 115.44 3dvt n ARG 71 Ca 0.14 0.19 -0.19 0.00 -1.93 0.00 0.00 57.85 56.05 3dvt n ARG 71 Cb 0.28 -3.54 -0.02 0.00 -1.16 0.00 0.00 32.46 28.01 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 -2.82 1.29 -3.68 -1.55 8.25 0.23 -4.16 115.22 112.79 3dvt n HIS 72 Ca -0.01 -3.67 -0.10 0.00 -0.26 0.00 0.00 57.72 53.69 3dvt n HIS 72 Cb 0.10 -0.41 -0.09 0.00 1.12 0.00 0.00 29.99 30.71 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 -2.80 -0.76 -0.05 4.41 2.19 -1.05 -1.17 117.98 118.74 3dvt s PHE 73 Ca 0.40 1.59 -0.13 0.00 0.33 0.00 0.00 56.93 59.12 3dvt s PHE 73 Cb 0.35 0.39 0.02 0.00 -1.31 0.00 0.00 43.02 42.48 3dvt s PHE 73 CO -0.08 -0.40 0.30 -1.50 1.83 0.00 0.00 175.22 175.37 3dvt s ILE 74 N 1.38 0.04 -0.09 3.12 2.07 -0.30 -0.63 121.20 126.78 3dvt s ILE 74 Ca -0.09 -0.32 -0.02 0.00 -1.41 0.00 0.00 60.65 58.81 3dvt s ILE 74 Cb -0.07 -0.55 0.04 0.00 0.13 0.00 0.00 42.46 42.01 3dvt s ILE 74 CO -0.14 -0.17 0.05 -0.47 -1.91 0.00 0.00 174.94 172.29 3dvt s TYR 75 N -0.79 0.37 0.14 3.50 5.04 -0.13 -1.10 117.35 124.37 3dvt s TYR 75 Ca -0.09 -0.10 -0.15 0.00 -2.44 0.00 0.00 57.07 54.28 3dvt s TYR 75 Cb -0.04 -0.68 0.03 0.00 0.35 0.00 0.00 41.96 41.62 3dvt s TYR 75 CO 0.03 -0.34 0.41 -0.59 -1.34 0.00 0.00 175.55 173.71 3dvt s PHE 76 N 2.07 -0.13 -0.09 4.97 -0.71 -0.59 -0.99 117.98 122.51 3dvt s PHE 76 Ca 0.04 -0.20 -0.03 0.00 -1.04 0.00 0.00 56.93 55.69 3dvt s PHE 76 Cb -0.13 0.25 -0.04 0.00 -1.21 0.00 0.00 43.02 41.89 3dvt s PHE 76 CO -0.05 -0.74 0.04 0.71 -1.34 0.00 0.00 175.22 173.84 3dvt s TYR 77 N -3.83 3.28 -0.42 3.49 1.51 0.16 -0.30 117.35 121.25 3dvt s TYR 77 Ca 0.05 0.28 -0.03 0.00 -1.01 0.00 0.00 57.07 56.36 3dvt s TYR 77 Cb 0.02 -1.82 0.11 0.00 -0.11 0.00 0.00 41.96 40.15 3dvt s TYR 77 CO -0.09 0.55 0.22 -0.51 -1.11 0.00 0.00 175.55 174.60 3dvt s LEU 78 N -0.98 5.28 0.00 -1.29 1.02 0.20 -1.91 118.68 120.99 3dvt s LEU 78 Ca 0.14 -2.06 0.00 0.00 0.02 0.00 0.00 54.13 52.24 3dvt s LEU 78 Cb -0.12 -1.84 0.00 0.00 0.02 0.00 0.00 46.19 44.26 3dvt s LEU 78 CO 0.04 -0.55 0.00 0.61 0.02 0.00 0.00 176.35 176.47 3dvt n GLY 79 N 4.57 3.03 0.52 -3.19 0.00 -1.26 -2.49 105.19 106.37 3dvt n GLY 79 Ca -0.02 0.14 0.06 0.00 0.00 0.00 0.00 46.02 46.20 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 8.52 0.96 -3.33 1.61 1.13 -1.26 -4.91 117.38 120.11 3dvt n GLN 80 Ca 0.00 -1.34 -0.39 0.00 -1.94 0.00 0.00 57.00 53.33 3dvt n GLN 80 Cb 0.00 -1.25 -0.08 0.00 0.11 0.00 0.00 30.24 29.02 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 -1.04 5.14 0.22 5.09 1.01 -1.04 -4.43 120.40 125.35 3dvt s VAL 81 Ca 0.16 0.73 -0.14 0.00 0.00 0.00 0.00 61.98 62.72 3dvt s VAL 81 Cb 0.11 -3.76 -0.08 0.00 0.00 0.00 0.00 36.38 32.65 3dvt s VAL 81 CO 0.16 0.15 0.62 0.00 0.00 0.00 0.00 175.10 176.03 3dvt s ALA 82 N 2.01 3.49 -0.11 5.51 0.00 -0.68 -0.63 121.76 131.34 3dvt s ALA 82 Ca 0.18 -0.07 0.02 0.00 0.00 0.00 0.00 51.96 52.09 3dvt s ALA 82 Cb -0.16 -2.61 0.01 0.00 0.00 0.00 0.00 23.12 20.37 3dvt s ALA 82 CO 0.09 0.42 -0.16 0.42 0.00 0.00 0.00 175.76 176.52 3dvt s ILE 83 N -1.68 1.59 -0.21 0.00 -1.09 0.59 -2.30 121.20 118.11 3dvt s ILE 83 Ca 0.45 -0.70 -0.02 0.00 -2.23 0.00 0.00 60.65 58.14 3dvt s ILE 83 Cb -0.13 -1.44 0.00 0.00 -1.58 0.00 0.00 42.46 39.31 3dvt s ILE 83 CO 0.20 0.46 -0.09 -0.22 -1.23 0.00 0.00 174.94 174.05 3dvt s LEU 84 N 0.93 2.67 -0.11 2.97 2.96 0.43 -1.55 118.68 126.98 3dvt s LEU 84 Ca -0.07 -0.49 -0.00 0.00 -0.22 0.00 0.00 54.13 53.35 3dvt s LEU 84 Cb -0.15 -1.66 0.02 0.00 0.50 0.00 0.00 46.19 44.91 3dvt s LEU 84 CO -0.01 -0.02 -0.08 -0.22 -1.32 0.00 0.00 176.35 174.70 3dvt s LEU 85 N 1.42 1.19 0.11 -0.68 2.96 -0.26 -1.02 118.68 122.40 3dvt s LEU 85 Ca 0.05 -0.29 -0.16 0.00 -0.22 0.00 0.00 54.13 53.51 3dvt s LEU 85 Cb -0.14 -0.82 0.03 0.00 0.50 0.00 0.00 46.19 45.77 3dvt s LEU 85 CO -0.06 -0.11 0.39 0.72 -1.32 0.00 0.00 176.35 175.97 3dvt s PHE 86 N 1.63 -0.20 -0.04 5.38 -0.71 -0.82 -1.16 117.98 122.07 3dvt s PHE 86 Ca 0.03 -0.07 -0.03 0.00 -1.04 0.00 0.00 56.93 55.82 3dvt s PHE 86 Cb -0.13 0.24 -0.04 0.00 -1.21 0.00 0.00 43.02 41.88 3dvt s PHE 86 CO -0.07 -0.67 0.13 0.15 -1.34 0.00 0.00 175.22 173.42 3dvt s LYS 87 N -3.56 3.29 0.42 1.99 1.02 -0.32 -0.76 119.74 121.82 3dvt s LYS 87 Ca 0.02 -0.34 -0.22 0.00 0.02 0.00 0.00 55.97 55.45 3dvt s LYS 87 Cb 0.02 -3.02 -0.10 0.00 -0.52 0.00 0.00 37.83 34.21 3dvt s LYS 87 CO -0.10 0.69 1.00 0.45 -0.92 0.00 0.00 175.35 176.47 3dvt s SER 88 N -1.59 6.79 0.00 2.83 0.15 -1.26 -0.21 113.70 120.41 3dvt s SER 88 Ca 0.22 1.87 0.25 0.00 0.70 0.00 0.00 55.95 58.99 3dvt s SER 88 Cb -0.12 -2.56 1.48 0.00 -1.71 0.00 0.00 66.02 63.10 3dvt s SER 88 CO 0.13 -0.46 1.84 0.61 1.20 0.00 0.00 173.24 176.55