#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dgy s ALA 6 N 0.00 2.62 0.18 -1.18 0.00 -1.26 -4.74 121.76 117.39 3dgy s ALA 6 Ca 0.00 1.17 -0.04 0.00 0.00 0.00 0.00 51.96 53.09 3dgy s ALA 6 Cb 0.00 -3.51 -0.05 0.00 0.00 0.00 0.00 23.12 19.55 3dgy s ALA 6 CO 0.00 -1.31 0.41 -0.51 0.00 0.00 0.00 175.76 174.35 3dgy s ASP 7 N -1.30 6.47 -0.04 0.00 1.11 -1.26 -0.69 116.67 120.95 3dgy s ASP 7 Ca 0.76 0.57 -0.00 0.00 0.18 0.00 0.00 52.55 54.06 3dgy s ASP 7 Cb -0.36 -2.08 0.03 0.00 1.07 0.00 0.00 42.92 41.58 3dgy s ASP 7 CO 0.40 -0.01 0.01 0.54 1.18 0.00 0.00 175.17 177.29 3dgy s VAL 8 N -1.77 0.15 0.23 -1.27 0.11 -0.56 -4.86 120.40 112.44 3dgy s VAL 8 Ca 0.41 0.14 -0.30 0.00 -2.93 0.00 0.00 61.98 59.30 3dgy s VAL 8 Cb -0.12 -0.28 -0.10 0.00 -1.53 0.00 0.00 36.38 34.35 3dgy s VAL 8 CO 0.26 0.16 1.48 0.00 -3.33 0.00 0.00 175.10 173.68 3dgy h ARG 10 N 5.42 0.41 0.00 0.00 1.12 -0.73 -0.93 114.38 119.67 3dgy h ARG 10 Ca -0.45 -0.02 0.00 0.00 -1.11 0.00 0.00 59.98 58.39 3dgy h ARG 10 Cb 1.21 -0.09 0.00 0.00 -0.01 0.00 0.00 29.97 31.08 3dgy h ARG 10 CO 0.81 0.27 0.00 1.79 -3.11 0.00 0.00 179.97 179.73 3dgy h THR 11 N 0.42 0.00 -0.00 0.20 1.35 -1.69 -2.45 112.91 110.74 3dgy h THR 11 Ca 0.43 -0.23 0.00 0.00 -0.55 0.00 0.00 66.41 66.06 3dgy h THR 11 Cb 0.68 1.00 0.00 0.00 -1.73 0.00 0.00 68.15 68.10 3dgy h THR 11 CO -0.43 0.00 -0.49 0.29 -0.25 0.00 0.00 175.52 174.64 3dgy n LYS 12 N -2.54 0.15 -1.42 4.72 4.76 -0.36 -4.92 118.16 118.55 3dgy n LYS 12 Ca 0.00 -0.09 -0.32 0.00 -2.87 0.00 0.00 58.31 55.03 3dgy n LYS 12 Cb 0.19 -1.50 0.08 0.00 -1.84 0.00 0.00 35.03 31.97 3dgy n LYS 12 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 3dgy s LEU 13 N -2.91 3.19 0.62 -0.35 1.43 -0.92 -5.00 118.68 114.73 3dgy s LEU 13 Ca 0.13 2.00 -0.18 0.00 -1.03 0.00 0.00 54.13 55.05 3dgy s LEU 13 Cb 0.18 -4.55 -0.04 0.00 0.03 0.00 0.00 46.19 41.81 3dgy s LEU 13 CO 0.68 -2.02 0.98 -2.65 0.23 0.00 0.00 176.35 173.57 3dgy n PRO 14 N -3.06 0.86 -0.03 1.29 -0.02 -1.26 -4.79 135.00 127.99 3dgy n PRO 14 Ca 0.10 0.34 0.07 0.00 -2.02 0.00 0.00 63.50 61.99 3dgy n PRO 14 Cb 0.52 -2.19 0.45 0.00 -0.02 0.00 0.00 33.50 32.25 3dgy n PRO 14 CO 0.00 0.00 0.00 0.66 1.98 0.00 0.00 175.50 178.14 3dgy h SER 15 N 0.39 0.44 0.16 2.55 4.64 -1.96 -1.55 113.55 118.22 3dgy h SER 15 Ca -0.49 -0.00 -0.16 0.00 -0.47 0.00 0.00 61.79 60.67 3dgy h SER 15 Cb 1.36 -0.10 -0.01 0.00 -0.31 0.00 0.00 62.40 63.34 3dgy h SER 15 CO 0.50 0.30 -0.58 1.56 -0.87 0.00 0.00 176.83 177.75 3dgy h GLN 16 N 0.51 0.43 -0.41 4.77 7.50 -1.90 -0.83 115.11 125.19 3dgy h GLN 16 Ca 0.19 -0.28 -0.02 0.00 0.50 0.00 0.00 58.65 59.04 3dgy h GLN 16 Cb 0.13 0.04 -0.02 0.00 0.05 0.00 0.00 27.48 27.68 3dgy h GLN 16 CO -0.05 0.89 0.17 0.00 -1.50 0.00 0.00 178.83 178.34 3dgy h ALA 17 N 1.05 0.53 -0.69 3.87 0.00 -1.64 -2.02 119.26 120.36 3dgy h ALA 17 Ca -0.00 -0.13 0.01 0.00 0.00 0.00 0.00 54.91 54.79 3dgy h ALA 17 Cb 1.11 -0.16 -0.04 0.00 0.00 0.00 0.00 17.79 18.70 3dgy h ALA 17 CO 0.10 0.13 0.45 1.96 0.00 0.00 0.00 179.25 181.90 3dgy h GLN 18 N 0.52 0.89 -0.97 0.00 4.20 -1.19 -0.95 115.11 117.62 3dgy h GLN 18 Ca 0.14 -0.05 0.07 0.00 0.06 0.00 0.00 58.65 58.87 3dgy h GLN 18 Cb 0.18 -0.20 -0.07 0.00 0.30 0.00 0.00 27.48 27.69 3dgy h GLN 18 CO -0.01 0.59 0.61 -0.44 -0.67 0.00 0.00 178.83 178.91 3dgy h ASP 19 N 0.92 0.96 -0.49 1.46 3.32 -0.95 -1.85 116.42 119.80 3dgy h ASP 19 Ca 0.26 0.02 -0.13 0.00 0.02 0.00 0.00 57.03 57.20 3dgy h ASP 19 Cb -0.08 -0.18 -0.01 0.00 0.22 0.00 0.00 39.33 39.27 3dgy h ASP 19 CO -0.06 0.60 -0.21 0.74 -1.72 0.00 0.00 179.24 178.59 3dgy h THR 20 N 1.09 1.27 -0.96 0.35 2.02 -0.65 -1.10 112.91 114.93 3dgy h THR 20 Ca 0.43 -1.37 0.01 0.00 0.77 0.00 0.00 66.41 66.25 3dgy h THR 20 Cb 0.23 1.10 -0.05 0.00 -1.74 0.00 0.00 68.15 67.69 3dgy h THR 20 CO -0.19 0.48 0.63 -0.07 0.37 0.00 0.00 175.52 176.74 3dgy h LEU 21 N 0.87 1.10 -0.50 2.58 3.38 -0.80 -0.03 115.31 121.91 3dgy h LEU 21 Ca 0.11 -0.03 -0.04 0.00 0.09 0.00 0.00 57.88 58.01 3dgy h LEU 21 Cb 0.79 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 41.24 3dgy h LEU 21 CO 0.07 0.79 0.14 0.00 0.09 0.00 0.00 178.44 179.53 3dgy h ALA 22 N 1.35 0.65 -0.16 1.53 0.00 -1.19 -0.64 119.26 120.80 3dgy h ALA 22 Ca 0.35 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 55.07 3dgy h ALA 22 Cb -0.15 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.44 3dgy h ALA 22 CO -0.08 0.32 0.10 -0.07 0.00 0.00 0.00 179.25 179.52 3dgy h LEU 23 N 0.68 0.16 -0.90 0.00 3.38 -0.57 -2.66 115.31 115.40 3dgy h LEU 23 Ca 0.16 0.00 0.08 0.00 0.09 0.00 0.00 57.88 58.21 3dgy h LEU 23 Cb 0.30 -0.03 -0.07 0.00 0.09 0.00 0.00 40.66 40.94 3dgy h LEU 23 CO -0.00 0.12 0.55 0.40 0.09 0.00 0.00 178.44 179.60 3dgy h ILE 24 N 0.20 0.99 0.00 1.22 2.04 -0.80 -1.13 117.51 120.02 3dgy h ILE 24 Ca 0.06 -0.33 -0.04 0.00 1.00 0.00 0.00 64.86 65.55 3dgy h ILE 24 Cb -0.01 -0.05 -0.01 0.00 -0.74 0.00 0.00 36.82 36.01 3dgy h ILE 24 CO -0.03 0.17 -0.21 0.00 0.00 0.00 0.00 178.15 178.09 3dgy h ALA 25 N 1.45 1.40 -0.59 1.87 0.00 -0.78 -1.23 119.26 121.39 3dgy h ALA 25 Ca 0.41 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 55.13 3dgy h ALA 25 Cb 0.28 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.04 3dgy h ALA 25 CO -0.21 0.26 0.00 0.36 0.00 0.00 0.00 179.25 179.66 3dgy n LYS 26 N -3.92 3.41 -3.44 0.00 2.85 -1.03 -4.98 118.16 111.05 3dgy n LYS 26 Ca -0.02 -2.74 -0.20 0.00 -1.05 0.00 0.00 58.31 54.30 3dgy n LYS 26 Cb 0.29 -1.76 0.08 0.00 -0.65 0.00 0.00 35.03 33.00 3dgy n LYS 26 CO 0.00 0.00 0.00 0.09 -0.05 0.00 0.00 177.40 177.44 3dgy n ASN 27 N 0.97 -4.48 0.00 -5.58 3.02 -0.46 -4.79 115.26 103.94 3dgy n ASN 27 Ca 0.23 -0.53 0.00 0.00 -0.03 0.00 0.00 54.58 54.25 3dgy n ASN 27 Cb 0.79 -4.75 0.00 0.00 -0.61 0.00 0.00 39.78 35.21 3dgy n ASN 27 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3dgy n GLY 28 N -1.60 -0.80 3.77 7.41 0.00 -0.47 -4.81 105.19 108.69 3dgy n GLY 28 Ca -0.10 -1.24 -0.38 0.00 0.00 0.00 0.00 46.02 44.30 3dgy n GLY 28 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3dgy s PRO 29 N 0.00 3.81 -0.14 1.61 0.04 -1.26 -4.97 135.00 134.10 3dgy s PRO 29 Ca 0.00 1.91 -0.15 0.00 0.04 0.00 0.00 61.00 62.80 3dgy s PRO 29 Cb 0.00 -2.53 -0.05 0.00 0.04 0.00 0.00 34.50 31.97 3dgy s PRO 29 CO 0.00 -0.55 0.34 0.71 0.04 0.00 0.00 177.00 177.55 3dgy s TYR 30 N -1.43 3.50 -0.07 0.56 1.51 -1.26 -5.01 117.35 115.15 3dgy s TYR 30 Ca 0.61 0.69 0.13 0.00 -1.01 0.00 0.00 57.07 57.50 3dgy s TYR 30 Cb -0.32 -2.37 -0.05 0.00 -0.11 0.00 0.00 41.96 39.10 3dgy s TYR 30 CO 0.40 0.27 1.30 -1.00 -1.11 0.00 0.00 175.55 175.40 3dgy h PRO 31 N 6.46 0.00 -6.22 -1.71 0.13 -1.98 -3.47 132.00 125.21 3dgy h PRO 31 Ca -0.42 0.00 -0.67 0.00 -0.87 0.00 0.00 66.00 64.04 3dgy h PRO 31 Cb 1.17 0.00 -0.15 0.00 0.13 0.00 0.00 31.00 32.15 3dgy h PRO 31 CO 0.74 0.63 -0.67 0.71 -0.23 0.00 0.00 178.00 179.18 3dgy s TYR 32 N -2.87 2.99 0.13 1.56 2.02 -1.26 -5.07 117.35 114.85 3dgy s TYR 32 Ca 0.02 0.03 -0.34 0.00 -0.37 0.00 0.00 57.07 56.40 3dgy s TYR 32 Cb 0.08 -1.64 -0.16 0.00 -0.40 0.00 0.00 41.96 39.84 3dgy s TYR 32 CO 0.78 0.42 1.20 -1.71 -1.57 0.00 0.00 175.55 174.67 3dgy n ASN 33 N 1.46 1.28 -0.06 2.29 4.05 -1.26 -1.16 115.26 121.87 3dgy n ASN 33 Ca -0.15 1.14 -0.01 0.00 0.45 0.00 0.00 54.58 56.01 3dgy n ASN 33 Cb 0.53 -1.18 -0.00 0.00 1.23 0.00 0.00 39.78 40.35 3dgy n ASN 33 CO 0.00 0.00 0.00 0.54 -3.05 0.00 0.00 177.26 174.75 3dgy n ARG 34 N 1.98 -1.39 -1.72 1.20 1.74 -1.26 -4.98 116.66 112.23 3dgy n ARG 34 Ca 0.17 0.39 -0.42 0.00 -0.77 0.00 0.00 57.85 57.21 3dgy n ARG 34 Cb 0.22 -4.45 -0.03 0.00 -1.02 0.00 0.00 32.46 27.18 3dgy n ARG 34 CO 0.00 0.00 0.00 -0.25 -1.52 0.00 0.00 177.63 175.86 3dgy n ASP 35 N -0.69 4.02 0.00 0.55 10.43 -0.31 -2.57 116.55 127.98 3dgy n ASP 35 Ca -0.01 1.05 0.00 0.00 2.57 0.00 0.00 54.79 58.40 3dgy n ASP 35 Cb 0.36 -1.57 0.00 0.00 1.84 0.00 0.00 41.12 41.74 3dgy n ASP 35 CO 0.00 0.00 0.00 0.61 -1.07 0.00 0.00 177.20 176.74 3dgy n GLY 36 N 4.01 0.75 3.80 0.44 0.00 0.32 -5.01 105.19 109.49 3dgy n GLY 36 Ca 0.16 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.88 3dgy n GLY 36 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3dgy s VAL 37 N -2.77 3.48 0.20 1.61 -7.23 -1.06 -4.74 120.40 109.88 3dgy s VAL 37 Ca 0.00 0.48 -0.30 0.00 -1.81 0.00 0.00 61.98 60.35 3dgy s VAL 37 Cb 0.00 -3.17 -0.08 0.00 0.56 0.00 0.00 36.38 33.69 3dgy s VAL 37 CO 0.00 -0.63 1.14 0.54 -0.31 0.00 0.00 175.10 175.84 3dgy s VAL 38 N -3.05 3.69 -0.35 1.32 0.11 -1.26 -1.03 120.40 119.82 3dgy s VAL 38 Ca 0.60 1.48 -0.21 0.00 -2.93 0.00 0.00 61.98 60.92 3dgy s VAL 38 Cb -0.15 -3.94 0.00 0.00 -1.53 0.00 0.00 36.38 30.76 3dgy s VAL 38 CO 0.55 0.26 0.66 0.12 -3.33 0.00 0.00 175.10 173.37 3dgy s PHE 39 N -0.32 3.15 0.29 1.54 2.19 -0.62 -4.76 117.98 119.44 3dgy s PHE 39 Ca 0.50 0.42 0.23 0.00 0.33 0.00 0.00 56.93 58.41 3dgy s PHE 39 Cb -0.31 -3.16 1.07 0.00 -1.31 0.00 0.00 43.02 39.31 3dgy s PHE 39 CO 0.37 -0.62 1.91 0.93 1.83 0.00 0.00 175.22 179.63 3dgy h GLU 40 N 8.42 0.00 -4.06 10.12 4.39 -1.94 -3.39 114.58 128.11 3dgy h GLU 40 Ca -0.26 0.00 -0.37 0.00 0.34 0.00 0.00 59.36 59.07 3dgy h GLU 40 Cb 1.11 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.76 3dgy h GLU 40 CO 0.84 0.23 -0.52 -1.71 -1.16 0.00 0.00 179.01 176.69 3dgy n ASN 41 N -3.61 -5.27 0.26 1.42 5.15 -1.26 -4.87 115.26 107.07 3dgy n ASN 41 Ca -0.01 -0.13 0.14 0.00 -0.60 0.00 0.00 54.58 53.98 3dgy n ASN 41 Cb 0.36 -4.35 0.70 0.00 -0.53 0.00 0.00 39.78 35.96 3dgy n ASN 41 CO 0.00 0.00 0.00 0.03 1.40 0.00 0.00 177.26 178.69 3dgy h ARG 42 N -0.64 0.00 -0.00 1.20 2.47 -1.99 -0.47 114.38 114.94 3dgy h ARG 42 Ca -0.46 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.26 3dgy h ARG 42 Cb 1.33 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 29.65 3dgy h ARG 42 CO 0.53 0.11 -0.00 0.39 0.56 0.00 0.00 179.97 181.55 3dgy n GLU 43 N -3.40 1.03 -3.87 0.04 1.02 -1.26 -4.93 120.64 109.27 3dgy n GLU 43 Ca -0.01 -0.14 -0.29 0.00 -0.02 0.00 0.00 57.16 56.70 3dgy n GLU 43 Cb 0.29 -1.50 0.03 0.00 -0.02 0.00 0.00 31.44 30.24 3dgy n GLU 43 CO 0.00 0.00 0.00 0.43 1.18 0.00 0.00 177.13 178.74 3dgy n SER 44 N -0.86 -4.60 0.11 1.62 7.64 -0.18 -4.88 113.62 112.46 3dgy n SER 44 Ca 0.22 -0.76 0.10 0.00 1.01 0.00 0.00 58.87 59.44 3dgy n SER 44 Cb 0.16 -3.99 0.00 0.00 -1.01 0.00 0.00 64.21 59.37 3dgy n SER 44 CO 0.00 0.00 0.00 0.03 -3.01 0.00 0.00 175.04 172.06 3dgy h ARG 45 N -2.12 0.00 -6.19 1.43 3.08 -1.92 -3.46 114.38 105.20 3dgy h ARG 45 Ca -0.58 0.00 -0.51 0.00 0.07 0.00 0.00 59.98 58.96 3dgy h ARG 45 Cb 1.37 0.00 -0.05 0.00 0.08 0.00 0.00 29.97 31.38 3dgy h ARG 45 CO 0.65 0.03 -0.52 -0.51 -1.07 0.00 0.00 179.97 178.55 3dgy s LEU 46 N -5.47 3.85 0.18 3.04 1.43 -1.26 -4.94 118.68 115.51 3dgy s LEU 46 Ca -0.00 -0.22 -0.32 0.00 -1.03 0.00 0.00 54.13 52.56 3dgy s LEU 46 Cb 0.09 -2.39 -0.16 0.00 0.03 0.00 0.00 46.19 43.77 3dgy s LEU 46 CO 0.78 -0.03 1.09 -2.65 0.23 0.00 0.00 176.35 175.78 3dgy n PRO 47 N -1.10 1.07 -1.89 1.29 -0.02 -1.26 -4.86 135.00 128.22 3dgy n PRO 47 Ca -0.08 0.38 -0.42 0.00 -2.02 0.00 0.00 63.50 61.36 3dgy n PRO 47 Cb 0.57 -1.82 -0.03 0.00 -0.02 0.00 0.00 33.50 32.20 3dgy n PRO 47 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3dgy s LYS 48 N -0.58 4.19 0.32 -0.52 2.47 -1.26 -4.98 119.74 119.37 3dgy s LYS 48 Ca 0.71 2.39 0.06 0.00 -1.56 0.00 0.00 55.97 57.56 3dgy s LYS 48 Cb -0.85 -3.44 -0.03 0.00 -1.46 0.00 0.00 37.83 32.05 3dgy s LYS 48 CO 0.54 -0.71 0.24 0.15 0.16 0.00 0.00 175.35 175.73 3dgy s LYS 49 N 2.13 1.68 0.78 4.03 -0.14 -1.26 -5.16 119.74 121.81 3dgy s LYS 49 Ca 0.74 -1.97 -0.12 0.00 -1.36 0.00 0.00 55.97 53.25 3dgy s LYS 49 Cb -0.42 0.23 0.07 0.00 -1.68 0.00 0.00 37.83 36.03 3dgy s LYS 49 CO 0.32 -0.59 1.13 0.20 -0.76 0.00 0.00 175.35 175.65 3dgy s GLY 50 N -3.36 1.89 0.24 -3.33 0.00 -1.26 -4.94 107.32 96.56 3dgy s GLY 50 Ca 0.39 0.51 -0.30 0.00 0.00 0.00 0.00 44.72 45.32 3dgy s GLY 50 CO 0.24 0.89 1.22 0.70 0.00 0.00 0.00 173.10 176.15 3dgy n ASN 51 N -3.37 1.97 -0.86 1.64 5.03 -1.26 -2.34 115.26 116.06 3dgy n ASN 51 Ca 0.11 1.16 -0.11 0.00 0.87 0.00 0.00 54.58 56.60 3dgy n ASN 51 Cb 0.52 -1.34 -0.05 0.00 -1.02 0.00 0.00 39.78 37.90 3dgy n ASN 51 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 3dgy n GLY 52 N 1.72 1.23 0.22 7.41 0.00 -1.26 -4.89 105.19 109.62 3dgy n GLY 52 Ca 0.11 -0.42 -0.10 0.00 0.00 0.00 0.00 46.02 45.62 3dgy n GLY 52 CO 0.00 0.00 0.00 -1.82 0.00 0.00 0.00 173.32 171.50 3dgy h TYR 53 N 0.00 0.73 -3.00 1.61 3.20 -1.77 -3.45 116.97 114.29 3dgy h TYR 53 Ca -0.23 -0.25 -0.63 0.00 3.14 0.00 0.00 58.73 60.75 3dgy h TYR 53 Cb 0.78 -0.14 -0.07 0.00 1.54 0.00 0.00 36.73 38.84 3dgy h TYR 53 CO 0.35 0.99 -0.54 0.71 -1.64 0.00 0.00 178.16 178.02 3dgy s TYR 54 N -4.05 3.40 0.06 -3.82 1.51 -1.26 -2.82 117.35 110.37 3dgy s TYR 54 Ca -0.08 0.21 0.04 0.00 -1.01 0.00 0.00 57.07 56.24 3dgy s TYR 54 Cb 0.11 -1.73 -0.03 0.00 -0.11 0.00 0.00 41.96 40.21 3dgy s TYR 54 CO 0.84 0.58 -0.13 -1.01 -1.11 0.00 0.00 175.55 174.72 3dgy s HIS 55 N -1.39 1.07 0.15 2.71 3.76 -0.89 -1.59 115.29 119.11 3dgy s HIS 55 Ca 0.30 -0.47 0.10 0.00 -0.15 0.00 0.00 55.06 54.84 3dgy s HIS 55 Cb -0.13 -0.61 -0.04 0.00 1.11 0.00 0.00 32.58 32.91 3dgy s HIS 55 CO 0.22 0.02 -0.18 -1.83 -0.85 0.00 0.00 174.74 172.13 3dgy s GLU 56 N -1.68 1.78 -0.01 1.40 -1.05 -0.20 -1.11 118.70 117.83 3dgy s GLU 56 Ca -0.04 -1.29 -0.02 0.00 -0.15 0.00 0.00 54.97 53.47 3dgy s GLU 56 Cb -0.10 -2.05 -0.00 0.00 -0.44 0.00 0.00 34.13 31.54 3dgy s GLU 56 CO 0.02 0.45 0.03 -0.06 0.95 0.00 0.00 175.26 176.65 3dgy s PHE 57 N -1.41 0.03 0.16 4.83 0.08 0.33 -0.52 117.98 121.47 3dgy s PHE 57 Ca 0.20 -0.05 -0.29 0.00 0.12 0.00 0.00 56.93 56.91 3dgy s PHE 57 Cb -0.09 -0.04 -0.07 0.00 -0.57 0.00 0.00 43.02 42.25 3dgy s PHE 57 CO 0.11 -0.08 0.90 0.99 -0.10 0.00 0.00 175.22 177.04 3dgy s THR 58 N -0.42 4.36 -0.17 0.64 2.01 -1.26 -1.36 115.64 119.44 3dgy s THR 58 Ca -0.05 1.96 -0.04 0.00 0.31 0.00 0.00 61.69 63.88 3dgy s THR 58 Cb -0.03 -4.27 -0.03 0.00 0.01 0.00 0.00 72.50 68.18 3dgy s THR 58 CO -0.00 0.42 -0.03 -0.69 -0.69 0.00 0.00 174.62 173.63 3dgy s VAL 59 N -0.59 3.91 0.27 3.82 1.01 -0.83 -4.88 120.40 123.11 3dgy s VAL 59 Ca 0.42 -0.35 -0.30 0.00 0.00 0.00 0.00 61.98 61.75 3dgy s VAL 59 Cb -0.24 -2.73 -0.11 0.00 0.00 0.00 0.00 36.38 33.30 3dgy s VAL 59 CO 0.29 0.48 1.61 -0.69 0.00 0.00 0.00 175.10 176.79 3dgy s VAL 60 N 0.52 2.12 -0.30 2.92 1.01 -1.26 -4.34 120.40 121.07 3dgy s VAL 60 Ca -0.03 0.10 -0.05 0.00 0.00 0.00 0.00 61.98 62.01 3dgy s VAL 60 Cb -0.14 -3.06 0.03 0.00 0.00 0.00 0.00 36.38 33.21 3dgy s VAL 60 CO 0.03 0.01 0.04 -0.89 0.00 0.00 0.00 175.10 174.29 3dgy s THR 61 N 0.30 3.50 0.20 3.92 2.01 -1.26 -4.82 115.64 119.48 3dgy s THR 61 Ca 0.66 -1.04 -0.30 0.00 0.31 0.00 0.00 61.69 61.32 3dgy s THR 61 Cb -0.48 -2.90 -0.09 0.00 0.01 0.00 0.00 72.50 69.05 3dgy s THR 61 CO 0.44 -0.02 1.29 -2.16 -0.69 0.00 0.00 174.62 173.48 3dgy s PRO 62 N 1.38 4.40 -0.52 4.92 0.04 -1.26 -1.77 135.00 142.20 3dgy s PRO 62 Ca -0.01 2.03 0.04 0.00 0.04 0.00 0.00 61.00 63.10 3dgy s PRO 62 Cb -0.18 -3.20 0.13 0.00 0.04 0.00 0.00 34.50 31.29 3dgy s PRO 62 CO 0.01 -0.23 0.27 0.20 0.04 0.00 0.00 177.00 177.29 3dgy s GLY 63 N 0.28 2.37 0.00 0.56 0.00 -1.26 -5.23 107.32 104.04 3dgy s GLY 63 Ca 0.56 -3.22 0.00 0.00 0.00 0.00 0.00 44.72 42.06 3dgy s GLY 63 CO 0.38 1.09 0.00 1.44 0.00 0.00 0.00 173.10 176.01 3dgy n SER 64 N 3.10 0.00 -0.55 1.64 7.64 -0.73 -5.19 113.62 119.53 3dgy n SER 64 Ca 0.06 0.00 0.45 0.00 1.01 0.00 0.00 58.87 60.39 3dgy n SER 64 Cb 0.33 0.00 0.73 0.00 -1.01 0.00 0.00 64.21 64.26 3dgy n SER 64 CO 0.00 0.00 0.00 -0.09 -3.01 0.00 0.00 175.04 171.94 3dgy h ARG 67 N 0.00 0.01 0.00 1.43 9.65 -1.96 -3.51 114.38 120.00 3dgy h ARG 67 Ca 0.00 -0.00 0.00 0.00 -1.10 0.00 0.00 59.98 58.88 3dgy h ARG 67 Cb 0.00 -0.00 0.00 0.00 -1.39 0.00 0.00 29.97 28.58 3dgy h ARG 67 CO 0.00 0.01 0.00 0.41 2.80 0.00 0.00 179.97 183.19 3dgy n GLY 68 N -1.67 0.65 0.00 2.80 0.00 -1.26 -4.59 105.19 101.13 3dgy n GLY 68 Ca 0.41 -0.75 0.00 0.00 0.00 0.00 0.00 46.02 45.68 3dgy n GLY 68 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3dgy n THR 69 N 0.00 0.00 -2.50 2.61 -2.24 -1.26 -4.97 114.28 105.92 3dgy n THR 69 Ca 0.00 -0.36 -0.41 0.00 -2.27 0.00 0.00 64.05 61.01 3dgy n THR 69 Cb 0.00 0.91 -0.04 0.00 -2.10 0.00 0.00 70.33 69.10 3dgy n THR 69 CO 0.00 0.00 0.00 -0.13 -0.57 0.00 0.00 175.07 174.37 3dgy s ARG 70 N -1.00 4.54 0.02 -0.78 0.52 -1.26 -0.86 118.95 120.13 3dgy s ARG 70 Ca 0.00 1.71 -0.06 0.00 -0.52 0.00 0.00 55.73 56.86 3dgy s ARG 70 Cb 0.00 -3.31 -0.00 0.00 0.52 0.00 0.00 34.95 32.16 3dgy s ARG 70 CO 0.00 -0.04 0.12 1.03 0.02 0.00 0.00 175.30 176.43 3dgy s ARG 71 N 0.16 0.51 -0.04 3.54 1.81 0.51 -1.96 118.95 123.49 3dgy s ARG 71 Ca 0.52 -0.52 0.06 0.00 -1.72 0.00 0.00 55.73 54.08 3dgy s ARG 71 Cb -0.29 0.21 -0.02 0.00 -0.45 0.00 0.00 34.95 34.40 3dgy s ARG 71 CO 0.33 -0.12 -0.22 0.08 -0.68 0.00 0.00 175.30 174.68 3dgy s VAL 72 N -1.77 2.36 -0.08 3.52 1.01 -0.47 -1.06 120.40 123.91 3dgy s VAL 72 Ca -0.12 -0.99 0.05 0.00 0.00 0.00 0.00 61.98 60.93 3dgy s VAL 72 Cb -0.06 -1.86 -0.01 0.00 0.00 0.00 0.00 36.38 34.46 3dgy s VAL 72 CO -0.00 0.58 -0.24 -0.69 0.00 0.00 0.00 175.10 174.74 3dgy s VAL 73 N -0.57 2.04 0.20 2.92 1.01 -0.39 -0.51 120.40 125.10 3dgy s VAL 73 Ca 0.08 -1.03 0.06 0.00 0.00 0.00 0.00 61.98 61.09 3dgy s VAL 73 Cb -0.11 -1.75 -0.04 0.00 0.00 0.00 0.00 36.38 34.49 3dgy s VAL 73 CO 0.00 0.56 0.10 0.42 0.00 0.00 0.00 175.10 176.19 3dgy s THR 74 N 0.10 4.19 0.38 3.92 -4.23 -0.27 -0.43 115.64 119.31 3dgy s THR 74 Ca -0.11 -1.32 0.08 0.00 -1.18 0.00 0.00 61.69 59.16 3dgy s THR 74 Cb -0.16 -3.17 -0.06 0.00 1.34 0.00 0.00 72.50 70.45 3dgy s THR 74 CO 0.06 -0.19 0.08 -0.83 -0.54 0.00 0.00 174.62 173.20 3dgy s GLY 75 N -3.29 2.28 0.07 3.99 0.00 -0.07 -2.10 107.32 108.19 3dgy s GLY 75 Ca 0.31 -2.10 0.19 0.00 0.00 0.00 0.00 44.72 43.12 3dgy s GLY 75 CO 0.22 -1.95 1.60 0.61 0.00 0.00 0.00 173.10 173.58 3dgy n GLY 76 N -1.07 -1.17 0.77 0.20 0.00 -1.13 -1.76 105.19 101.03 3dgy n GLY 76 Ca -0.03 -0.03 0.07 0.00 0.00 0.00 0.00 46.02 46.03 3dgy n GLY 76 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 3dgy n TYR 77 N -1.70 0.71 -0.11 1.61 4.01 -1.26 -4.97 117.16 115.45 3dgy n TYR 77 Ca 0.04 -0.69 0.00 0.00 -0.16 0.00 0.00 57.90 57.08 3dgy n TYR 77 Cb 0.22 -0.18 0.00 0.00 -0.31 0.00 0.00 39.34 39.08 3dgy n TYR 77 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3dgy n GLY 78 N -0.02 0.94 3.76 2.72 0.00 -0.72 -5.08 105.19 106.79 3dgy n GLY 78 Ca 0.16 -0.03 -0.37 0.00 0.00 0.00 0.00 46.02 45.78 3dgy n GLY 78 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3dgy s GLU 79 N -0.70 3.33 -0.03 1.61 8.01 -1.25 -4.80 118.70 124.87 3dgy s GLU 79 Ca 0.00 1.95 0.03 0.00 0.01 0.00 0.00 54.97 56.95 3dgy s GLU 79 Cb 0.00 -2.22 0.00 0.00 -4.31 0.00 0.00 34.13 27.60 3dgy s GLU 79 CO 0.00 -0.95 -0.10 -0.65 0.01 0.00 0.00 175.26 173.57 3dgy s GLN 80 N -2.94 1.12 -0.01 1.61 -0.21 -1.26 -0.89 119.66 117.07 3dgy s GLN 80 Ca 0.70 -0.34 0.05 0.00 0.02 0.00 0.00 55.36 55.80 3dgy s GLN 80 Cb -0.33 -1.02 -0.01 0.00 1.00 0.00 0.00 33.01 32.65 3dgy s GLN 80 CO 0.39 0.11 -0.17 0.71 -2.12 0.00 0.00 175.29 174.20 3dgy s TYR 81 N 0.27 1.50 -0.11 0.91 1.51 0.43 -0.82 117.35 121.04 3dgy s TYR 81 Ca -0.05 -0.29 -0.03 0.00 -1.01 0.00 0.00 57.07 55.69 3dgy s TYR 81 Cb -0.10 -0.96 -0.03 0.00 -0.11 0.00 0.00 41.96 40.76 3dgy s TYR 81 CO 0.01 -0.02 0.00 -0.46 -1.11 0.00 0.00 175.55 173.97 3dgy s TRP 82 N -0.41 3.14 -0.16 2.71 -0.11 0.35 -1.26 118.94 123.20 3dgy s TRP 82 Ca 0.06 0.08 -0.02 0.00 1.22 0.00 0.00 56.10 57.44 3dgy s TRP 82 Cb -0.07 -1.86 0.05 0.00 -1.50 0.00 0.00 33.47 30.09 3dgy s TRP 82 CO -0.01 0.32 0.02 0.45 -4.62 0.00 0.00 176.95 173.11 3dgy s SER 83 N -0.46 2.51 0.00 5.86 0.15 -0.22 -0.72 113.70 120.82 3dgy s SER 83 Ca 0.08 -0.59 0.30 0.00 0.70 0.00 0.00 55.95 56.44 3dgy s SER 83 Cb -0.12 -0.58 1.46 0.00 -1.71 0.00 0.00 66.02 65.07 3dgy s SER 83 CO 0.02 -0.26 2.02 -0.81 1.20 0.00 0.00 173.24 175.41 3dgy n PRO 84 N 5.06 0.44 -2.50 5.44 -0.04 -1.26 -0.37 135.00 141.78 3dgy n PRO 84 Ca -0.09 -0.03 -0.03 0.00 -0.04 0.00 0.00 63.50 63.31 3dgy n PRO 84 Cb 0.48 -1.50 0.05 0.00 -0.04 0.00 0.00 33.50 32.49 3dgy n PRO 84 CO 0.00 0.00 0.00 -0.40 -0.04 0.00 0.00 175.50 175.06 3dgy n ASP 85 N -1.25 2.01 -1.73 3.54 5.68 -1.24 -4.09 116.55 119.46 3dgy n ASP 85 Ca 0.14 -2.33 -0.08 0.00 -0.50 0.00 0.00 54.79 52.02 3dgy n ASP 85 Cb 0.25 -0.44 0.03 0.00 -1.14 0.00 0.00 41.12 39.82 3dgy n ASP 85 CO 0.00 0.00 0.00 1.57 -1.33 0.00 0.00 177.20 177.44 3dgy n HIS 86 N -0.50 -1.04 -1.02 2.11 -0.00 -0.04 -2.81 115.22 111.93 3dgy n HIS 86 Ca 0.13 0.38 -0.01 0.00 -0.00 0.00 0.00 57.72 58.22 3dgy n HIS 86 Cb 0.87 -2.68 -0.00 0.00 -0.00 0.00 0.00 29.99 28.17 3dgy n HIS 86 CO 0.00 0.00 0.00 0.66 -0.00 0.00 0.00 176.34 177.00 3dgy n TYR 87 N -3.17 0.00 -0.11 1.57 4.01 -1.26 -4.90 117.16 113.30 3dgy n TYR 87 Ca -0.02 0.00 -0.11 0.00 -0.16 0.00 0.00 57.90 57.60 3dgy n TYR 87 Cb 0.53 -0.89 -0.03 0.00 -0.31 0.00 0.00 39.34 38.64 3dgy n TYR 87 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 3dgy h ALA 88 N 0.00 0.44 -2.95 -0.72 0.00 -1.92 -3.45 119.26 110.66 3dgy h ALA 88 Ca -0.02 -0.29 -0.30 0.00 0.00 0.00 0.00 54.91 54.30 3dgy h ALA 88 Cb 0.42 -0.11 -0.19 0.00 0.00 0.00 0.00 17.79 17.90 3dgy h ALA 88 CO 0.03 0.26 -0.74 0.95 0.00 0.00 0.00 179.25 179.75 3dgy s THR 89 N -4.79 0.78 0.03 0.00 -4.23 -1.26 -5.10 115.64 101.06 3dgy s THR 89 Ca -0.13 -1.40 0.05 0.00 -1.18 0.00 0.00 61.69 59.03 3dgy s THR 89 Cb 0.09 -1.05 -0.02 0.00 1.34 0.00 0.00 72.50 72.85 3dgy s THR 89 CO 0.79 -0.47 -0.14 -0.36 -0.54 0.00 0.00 174.62 173.89 3dgy s PHE 90 N -1.98 1.26 -0.05 3.99 0.40 -1.26 -4.31 117.98 116.03 3dgy s PHE 90 Ca -0.01 -0.32 0.06 0.00 -0.60 0.00 0.00 56.93 56.06 3dgy s PHE 90 Cb -0.06 -0.76 -0.01 0.00 0.51 0.00 0.00 43.02 42.70 3dgy s PHE 90 CO -0.00 0.02 -0.25 -0.65 0.70 0.00 0.00 175.22 175.05 3dgy s GLN 91 N -0.92 2.44 -0.06 0.44 -0.21 0.10 -4.36 119.66 117.09 3dgy s GLN 91 Ca 0.03 -0.89 -0.28 0.00 0.02 0.00 0.00 55.36 54.25 3dgy s GLN 91 Cb -0.07 -2.10 -0.03 0.00 1.00 0.00 0.00 33.01 31.81 3dgy s GLN 91 CO 0.01 0.39 0.90 -2.00 -2.12 0.00 0.00 175.29 172.47 3dgy s GLU 92 N -0.21 4.46 -0.15 2.91 2.12 0.13 -0.50 118.70 127.47 3dgy s GLU 92 Ca -0.02 1.23 -0.28 0.00 0.36 0.00 0.00 54.97 56.26 3dgy s GLU 92 Cb -0.13 -3.49 -0.01 0.00 0.26 0.00 0.00 34.13 30.76 3dgy s GLU 92 CO 0.03 -0.12 0.96 0.42 -0.54 0.00 0.00 175.26 176.01 3dgy s ILE 93 N 1.34 4.79 -0.45 -3.70 1.01 -0.00 -1.49 121.20 122.69 3dgy s ILE 93 Ca 0.46 1.91 -0.21 0.00 0.00 0.00 0.00 60.65 62.81 3dgy s ILE 93 Cb -0.19 -4.26 0.03 0.00 0.01 0.00 0.00 42.46 38.05 3dgy s ILE 93 CO 0.21 -0.03 0.66 -0.62 0.00 0.00 0.00 174.94 175.17 3dgy s ASP 94 N 1.13 6.32 0.00 3.58 2.15 0.59 -4.66 116.67 125.78 3dgy s ASP 94 Ca 0.44 -0.39 0.25 0.00 0.43 0.00 0.00 52.55 53.29 3dgy s ASP 94 Cb -0.17 -2.33 1.11 0.00 -0.30 0.00 0.00 42.92 41.23 3dgy s ASP 94 CO 0.14 -0.82 1.82 -0.81 -0.17 0.00 0.00 175.17 175.33 3dgy n PRO 95 N 6.33 0.05 0.02 4.34 -0.04 -1.26 -1.83 135.00 142.61 3dgy n PRO 95 Ca -0.02 0.06 0.13 0.00 -0.04 0.00 0.00 63.50 63.64 3dgy n PRO 95 Cb 0.48 -1.50 0.55 0.00 -0.04 0.00 0.00 33.50 32.99 3dgy n PRO 95 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 3dgy n ARG 96 N -1.47 0.05 0.00 0.54 1.74 -1.26 -4.87 116.66 111.39 3dgy n ARG 96 Ca 0.07 0.07 0.00 0.00 -0.77 0.00 0.00 57.85 57.22 3dgy n ARG 96 Cb 0.28 -1.56 0.00 0.00 -1.02 0.00 0.00 32.46 30.16 3dgy n ARG 96 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11