#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f5b s HIS 2 N 0.00 3.46 -0.02 0.00 3.76 -1.26 -1.40 115.29 119.83 1f5b s HIS 2 Ca 0.00 0.02 0.01 0.00 -0.15 0.00 0.00 55.06 54.94 1f5b s HIS 2 Cb 0.00 -1.60 0.01 0.00 1.11 0.00 0.00 32.58 32.09 1f5b s HIS 2 CO 0.00 0.42 -0.04 0.08 -0.85 0.00 0.00 174.74 174.35 1f5b s VAL 3 N -1.98 0.37 -0.10 -0.90 1.01 0.12 -4.72 120.40 114.20 1f5b s VAL 3 Ca 0.35 -0.14 -0.21 0.00 0.00 0.00 0.00 61.98 61.98 1f5b s VAL 3 Cb -0.09 -0.36 -0.04 0.00 0.00 0.00 0.00 36.38 35.89 1f5b s VAL 3 CO 0.29 0.14 0.59 -0.69 0.00 0.00 0.00 175.10 175.43 1f5b s VAL 4 N 0.28 5.11 0.00 2.92 1.01 -1.26 -1.31 120.40 127.15 1f5b s VAL 4 Ca -0.03 1.20 0.00 0.00 0.00 0.00 0.00 61.98 63.15 1f5b s VAL 4 Cb -0.06 -3.93 0.00 0.00 0.00 0.00 0.00 36.38 32.39 1f5b s VAL 4 CO -0.00 0.27 0.00 0.35 0.00 0.00 0.00 175.10 175.72 1f5b n THR 5 N 3.81 0.00 -0.34 3.92 -2.24 0.98 -4.88 114.28 115.54 1f5b n THR 5 Ca -0.04 0.00 0.06 0.00 -2.27 0.00 0.00 64.05 61.80 1f5b n THR 5 Cb 0.51 -0.52 0.14 0.00 -2.10 0.00 0.00 70.33 68.37 1f5b n THR 5 CO 0.00 0.00 0.00 -0.78 -0.57 0.00 0.00 175.07 173.72 1f5b h ASP 6 N 0.00 -0.86 0.12 3.42 3.58 -1.93 -2.63 116.42 118.11 1f5b h ASP 6 Ca 0.00 0.29 0.00 0.00 0.42 0.00 0.00 57.03 57.74 1f5b h ASP 6 Cb 0.00 0.59 0.00 0.00 1.72 0.00 0.00 39.33 41.64 1f5b h ASP 6 CO 0.00 -0.32 0.00 -3.20 -2.88 0.00 0.00 179.24 172.84 1f5b n ASN 7 N -5.60 0.26 0.04 2.28 5.15 -1.26 -1.82 115.26 114.31 1f5b n ASN 7 Ca 0.15 0.61 -0.08 0.00 -0.60 0.00 0.00 54.58 54.66 1f5b n ASN 7 Cb 0.49 -0.65 0.08 0.00 -0.53 0.00 0.00 39.78 39.18 1f5b n ASN 7 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1f5b n ILE 9 N -3.91 0.19 -0.97 0.00 5.41 -0.75 -0.80 119.36 118.53 1f5b n ILE 9 Ca -0.03 -0.03 0.00 0.00 1.00 0.00 0.00 62.75 63.69 1f5b n ILE 9 Cb 0.62 -1.63 0.00 0.00 -0.71 0.00 0.00 39.64 37.92 1f5b n ILE 9 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 176.55 176.84 1f5b n LYS 10 N 4.42 -0.80 0.01 0.38 5.02 -0.53 -4.77 118.16 121.89 1f5b n LYS 10 Ca 0.19 0.20 -0.01 0.00 -2.02 0.00 0.00 58.31 56.66 1f5b n LYS 10 Cb 0.29 -3.86 -0.00 0.00 -0.02 0.00 0.00 35.03 31.44 1f5b n LYS 10 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1f5b n LYS 12 N -3.25 -0.60 -0.02 0.00 4.81 0.02 -1.82 118.16 117.30 1f5b n LYS 12 Ca -0.02 0.24 -0.02 0.00 -0.87 0.00 0.00 58.31 57.64 1f5b n LYS 12 Cb 0.08 -2.98 0.25 0.00 0.02 0.00 0.00 35.03 32.41 1f5b n LYS 12 CO 0.00 0.00 0.00 1.88 1.17 0.00 0.00 177.40 180.45 1f5b h TYR 13 N -2.25 0.60 -0.19 5.64 0.05 -1.91 -3.31 116.97 115.60 1f5b h TYR 13 Ca -0.69 -0.08 -0.08 0.00 0.05 0.00 0.00 58.73 57.93 1f5b h TYR 13 Cb 1.39 -0.17 -0.03 0.00 1.01 0.00 0.00 36.73 38.93 1f5b h TYR 13 CO 0.35 0.61 -0.08 0.25 -1.05 0.00 0.00 178.16 178.25 1f5b n THR 14 N -4.24 0.00 0.27 -2.88 -2.24 -1.26 -4.18 114.28 99.75 1f5b n THR 14 Ca 0.01 0.00 0.16 0.00 -2.27 0.00 0.00 64.05 61.95 1f5b n THR 14 Cb 0.28 -0.81 0.70 0.00 -2.10 0.00 0.00 70.33 68.40 1f5b n THR 14 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 1f5b h ASP 15 N 0.00 0.00 0.03 3.42 3.32 -1.89 -3.07 116.42 118.23 1f5b h ASP 15 Ca -0.08 0.00 -0.07 0.00 0.02 0.00 0.00 57.03 56.90 1f5b h ASP 15 Cb 0.60 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 40.14 1f5b h ASP 15 CO 0.12 0.06 -0.19 0.00 -1.72 0.00 0.00 179.24 177.51 1f5b h VAL 17 N 0.28 1.05 0.00 0.00 -1.51 -1.90 -3.19 116.25 110.98 1f5b h VAL 17 Ca 0.05 -1.10 -0.05 0.00 -1.23 0.00 0.00 66.70 64.37 1f5b h VAL 17 Cb 0.50 1.62 -0.01 0.00 -2.13 0.00 0.00 31.29 31.28 1f5b h VAL 17 CO 0.03 0.30 -0.25 -0.33 -1.23 0.00 0.00 177.57 176.10 1f5b h GLU 18 N 0.00 0.00 -0.02 5.19 4.39 -1.75 -3.05 114.58 119.34 1f5b h GLU 18 Ca -0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 1f5b h GLU 18 Cb 0.60 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.25 1f5b h GLU 18 CO 0.04 0.25 -0.37 1.33 -1.16 0.00 0.00 179.01 179.10 1f5b n VAL 19 N -4.17 0.00 -2.24 3.13 0.24 -1.20 -4.91 118.33 109.17 1f5b n VAL 19 Ca -0.02 -0.30 -0.43 0.00 -2.04 0.00 0.00 64.34 61.55 1f5b n VAL 19 Cb 0.30 1.27 -0.02 0.00 -1.47 0.00 0.00 33.84 33.92 1f5b n VAL 19 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1f5b h PRO 21 N 10.42 0.00 -0.31 0.00 0.13 -1.91 -3.18 132.00 137.16 1f5b h PRO 21 Ca -0.30 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.83 1f5b h PRO 21 Cb 1.13 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.26 1f5b h PRO 21 CO 1.03 0.20 0.00 1.33 -0.23 0.00 0.00 178.00 180.33 1f5b n VAL 22 N -3.60 1.25 -3.95 1.56 0.24 -1.26 -5.02 118.33 107.55 1f5b n VAL 22 Ca -0.01 -1.18 -0.41 0.00 -2.04 0.00 0.00 64.34 60.70 1f5b n VAL 22 Cb 0.34 0.35 0.02 0.00 -1.47 0.00 0.00 33.84 33.08 1f5b n VAL 22 CO 0.00 0.00 0.00 0.47 -2.14 0.00 0.00 176.83 175.16 1f5b n ASP 23 N 0.27 -4.53 -1.49 -1.34 8.00 -1.20 -4.89 116.55 111.36 1f5b n ASP 23 Ca 0.13 -1.19 -0.05 0.00 0.71 0.00 0.00 54.79 54.39 1f5b n ASP 23 Cb 0.51 -2.09 0.24 0.00 -0.02 0.00 0.00 41.12 39.76 1f5b n ASP 23 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1f5b s PHE 25 N -3.10 3.57 -0.03 0.00 0.08 -1.26 -1.03 117.98 116.22 1f5b s PHE 25 Ca 0.49 0.52 0.05 0.00 0.12 0.00 0.00 56.93 58.12 1f5b s PHE 25 Cb 0.41 -2.00 -0.01 0.00 -0.57 0.00 0.00 43.02 40.85 1f5b s PHE 25 CO 0.07 0.65 -0.20 0.71 -0.10 0.00 0.00 175.22 176.36 1f5b s TYR 26 N -0.78 1.87 -0.16 0.36 1.51 0.12 -1.72 117.35 118.54 1f5b s TYR 26 Ca 0.14 -0.46 -0.12 0.00 -1.01 0.00 0.00 57.07 55.63 1f5b s TYR 26 Cb -0.12 -1.23 -0.05 0.00 -0.11 0.00 0.00 41.96 40.45 1f5b s TYR 26 CO 0.04 -0.11 0.22 -2.00 -1.11 0.00 0.00 175.55 172.58 1f5b s GLU 27 N -0.23 4.10 0.46 -0.62 2.12 0.26 -1.29 118.70 123.48 1f5b s GLU 27 Ca 0.02 -0.03 0.06 0.00 0.36 0.00 0.00 54.97 55.38 1f5b s GLU 27 Cb -0.10 -3.38 -0.02 0.00 0.26 0.00 0.00 34.13 30.89 1f5b s GLU 27 CO 0.01 0.36 0.24 0.20 -0.54 0.00 0.00 175.26 175.54 1f5b s GLY 28 N 0.12 2.39 0.31 -1.50 0.00 0.58 -3.99 107.32 105.23 1f5b s GLY 28 Ca 0.14 -1.71 0.04 0.00 0.00 0.00 0.00 44.72 43.19 1f5b s GLY 28 CO 0.02 -1.92 1.85 -2.55 0.00 0.00 0.00 173.10 170.50 1f5b h PRO 29 N 1.20 0.87 -0.15 2.90 0.11 -1.85 -3.29 132.00 131.80 1f5b h PRO 29 Ca -0.41 -0.05 -0.20 0.00 0.11 0.00 0.00 66.00 65.45 1f5b h PRO 29 Cb 1.27 -0.20 -0.37 0.00 0.11 0.00 0.00 31.00 31.81 1f5b h PRO 29 CO 0.66 0.57 -1.01 0.27 -0.21 0.00 0.00 178.00 178.28 1f5b n ASN 30 N -4.59 1.03 -3.53 -2.05 0.23 -1.26 -5.04 115.26 100.05 1f5b n ASN 30 Ca 0.18 -2.01 -0.10 0.00 -0.53 0.00 0.00 54.58 52.11 1f5b n ASN 30 Cb 0.38 -0.30 -0.04 0.00 -2.08 0.00 0.00 39.78 37.74 1f5b n ASN 30 CO 0.00 0.00 0.00 0.12 -0.93 0.00 0.00 177.26 176.45 1f5b s PHE 31 N -1.33 -0.40 0.12 -2.53 5.36 -1.24 -1.46 117.98 116.51 1f5b s PHE 31 Ca 0.29 0.47 0.08 0.00 -0.96 0.00 0.00 56.93 56.81 1f5b s PHE 31 Cb 0.35 0.49 -0.04 0.00 -0.34 0.00 0.00 43.02 43.48 1f5b s PHE 31 CO -0.12 -0.49 -0.19 -0.51 -1.46 0.00 0.00 175.22 172.45 1f5b s LEU 32 N -1.86 2.35 0.12 6.12 1.43 -1.26 -0.30 118.68 125.28 1f5b s LEU 32 Ca 0.01 -0.75 0.03 0.00 -1.03 0.00 0.00 54.13 52.39 1f5b s LEU 32 Cb -0.01 -0.82 -0.04 0.00 0.03 0.00 0.00 46.19 45.35 1f5b s LEU 32 CO -0.03 0.00 -0.09 0.68 0.23 0.00 0.00 176.35 177.15 1f5b s VAL 33 N -1.55 0.95 -0.14 -1.59 -7.23 -0.41 -4.75 120.40 105.68 1f5b s VAL 33 Ca 0.09 -1.96 -0.03 0.00 -1.81 0.00 0.00 61.98 58.27 1f5b s VAL 33 Cb -0.08 -1.73 -0.03 0.00 0.56 0.00 0.00 36.38 35.10 1f5b s VAL 33 CO 0.05 -0.78 -0.04 -0.63 -0.31 0.00 0.00 175.10 173.40 1f5b s ILE 34 N -3.35 3.93 -0.43 -0.62 1.01 -1.26 -0.70 121.20 119.78 1f5b s ILE 34 Ca 0.13 -0.35 -0.29 0.00 0.00 0.00 0.00 60.65 60.14 1f5b s ILE 34 Cb 0.03 -2.71 0.02 0.00 0.01 0.00 0.00 42.46 39.82 1f5b s ILE 34 CO -0.02 0.51 1.18 -2.28 0.00 0.00 0.00 174.94 174.34 1f5b s HIS 35 N 0.13 2.80 0.53 3.97 5.65 -0.19 -4.40 115.29 123.78 1f5b s HIS 35 Ca -0.01 0.80 0.22 0.00 0.25 0.00 0.00 55.06 56.33 1f5b s HIS 35 Cb -0.14 -4.25 1.38 0.00 -1.18 0.00 0.00 32.58 28.39 1f5b s HIS 35 CO 0.03 -1.32 2.06 -1.00 -0.65 0.00 0.00 174.74 173.85 1f5b h PRO 36 N 9.25 0.00 0.00 2.88 0.13 -1.88 -1.14 132.00 141.25 1f5b h PRO 36 Ca -0.23 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.89 1f5b h PRO 36 Cb 1.07 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.20 1f5b h PRO 36 CO 1.10 0.00 -0.38 -0.44 -0.23 0.00 0.00 178.00 178.05 1f5b h ASP 37 N 0.00 0.00 0.13 1.44 3.32 -1.99 -3.34 116.42 115.98 1f5b h ASP 37 Ca 0.15 0.00 -0.30 0.00 0.02 0.00 0.00 57.03 56.90 1f5b h ASP 37 Cb 0.63 0.00 -0.06 0.00 0.22 0.00 0.00 39.33 40.12 1f5b h ASP 37 CO -0.00 0.04 -2.17 -0.62 -1.72 0.00 0.00 179.24 174.77 1f5b n GLU 38 N -2.97 0.67 -1.85 3.56 1.02 -0.90 -4.95 120.64 115.23 1f5b n GLU 38 Ca 0.02 0.04 -0.41 0.00 -0.02 0.00 0.00 57.16 56.79 1f5b n GLU 38 Cb 0.55 -1.59 -0.02 0.00 -0.02 0.00 0.00 31.44 30.37 1f5b n GLU 38 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1f5b n ILE 40 N 2.38 1.20 -3.87 0.00 -5.35 -1.26 -4.81 119.36 107.64 1f5b n ILE 40 Ca 0.08 -1.09 -0.29 0.00 -0.27 0.00 0.00 62.75 61.18 1f5b n ILE 40 Cb 0.38 0.40 0.03 0.00 -1.74 0.00 0.00 39.64 38.72 1f5b n ILE 40 CO 0.00 0.00 0.00 0.47 -1.76 0.00 0.00 176.55 175.26 1f5b n ASP 41 N 0.90 -5.09 0.16 7.28 8.00 -1.26 -4.86 116.55 121.68 1f5b n ASP 41 Ca 0.18 -0.74 0.13 0.00 0.71 0.00 0.00 54.79 55.07 1f5b n ASP 41 Cb 0.58 -4.06 0.50 0.00 -0.02 0.00 0.00 41.12 38.12 1f5b n ASP 41 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1f5b n ALA 43 N -1.86 0.00 0.27 0.00 0.00 -1.26 -4.86 120.51 112.80 1f5b n ALA 43 Ca 0.02 0.00 0.14 0.00 0.00 0.00 0.00 53.44 53.60 1f5b n ALA 43 Cb 0.29 -1.01 0.74 0.00 0.00 0.00 0.00 19.45 19.47 1f5b n ALA 43 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 1f5b h LEU 44 N 0.00 0.00 -0.23 0.00 3.38 -1.91 -2.96 115.31 113.59 1f5b h LEU 44 Ca 0.00 0.00 -0.11 0.00 0.09 0.00 0.00 57.88 57.86 1f5b h LEU 44 Cb 0.48 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.22 1f5b h LEU 44 CO 0.00 0.11 -0.51 0.00 0.09 0.00 0.00 178.44 178.13 1f5b h GLU 46 N 0.00 -0.23 0.00 0.00 5.08 -1.85 -2.02 114.58 115.57 1f5b h GLU 46 Ca -0.01 0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.37 1f5b h GLU 46 Cb 1.30 0.05 0.00 0.00 0.50 0.00 0.00 28.75 30.60 1f5b h GLU 46 CO 0.07 -0.15 0.00 -0.35 -1.00 0.00 0.00 179.01 177.58 1f5b n PRO 47 N -5.31 0.11 0.14 2.33 -0.04 -1.26 -3.01 135.00 127.96 1f5b n PRO 47 Ca -0.03 0.30 0.12 0.00 -0.04 0.00 0.00 63.50 63.85 1f5b n PRO 47 Cb 0.23 -1.69 0.22 0.00 -0.04 0.00 0.00 33.50 32.22 1f5b n PRO 47 CO 0.00 0.00 0.00 0.93 -0.04 0.00 0.00 175.50 176.39 1f5b h GLU 48 N 0.00 0.00 -6.25 0.54 4.39 -1.55 -3.44 114.58 108.26 1f5b h GLU 48 Ca 0.00 0.00 -0.59 0.00 0.34 0.00 0.00 59.36 59.11 1f5b h GLU 48 Cb 0.36 0.00 -0.09 0.00 -0.10 0.00 0.00 28.75 28.92 1f5b h GLU 48 CO 0.00 0.00 0.68 0.00 -1.16 0.00 0.00 179.01 178.53 1f5b h PRO 50 N 8.78 0.00 -0.00 0.00 0.11 -1.90 -0.29 132.00 138.70 1f5b h PRO 50 Ca -0.23 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.88 1f5b h PRO 50 Cb 1.07 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.18 1f5b h PRO 50 CO 1.03 0.01 -0.03 0.00 -0.21 0.00 0.00 178.00 178.79 1f5b n ALA 51 N -2.49 2.57 -4.09 -0.75 0.00 -1.26 -4.90 120.51 109.58 1f5b n ALA 51 Ca -0.03 -0.17 -0.33 0.00 0.00 0.00 0.00 53.44 52.91 1f5b n ALA 51 Cb 0.09 -1.45 -0.01 0.00 0.00 0.00 0.00 19.45 18.08 1f5b n ALA 51 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 1f5b n GLN 52 N -1.21 -3.92 0.00 0.00 6.02 -0.12 -4.84 117.38 113.32 1f5b n GLN 52 Ca 0.15 0.45 0.11 0.00 -0.01 0.00 0.00 57.00 57.70 1f5b n GLN 52 Cb 0.25 -5.14 0.11 0.00 1.02 0.00 0.00 30.24 26.47 1f5b n GLN 52 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1f5b n ALA 53 N -4.47 3.88 -2.68 -1.58 0.00 -1.26 -4.92 120.51 109.47 1f5b n ALA 53 Ca 0.01 -0.49 -0.37 0.00 0.00 0.00 0.00 53.44 52.58 1f5b n ALA 53 Cb 0.53 -0.95 -0.07 0.00 0.00 0.00 0.00 19.45 18.97 1f5b n ALA 53 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 1f5b s ILE 54 N -2.82 5.25 0.06 0.00 1.01 -1.26 -0.01 121.20 123.42 1f5b s ILE 54 Ca 0.14 0.62 0.01 0.00 0.00 0.00 0.00 60.65 61.42 1f5b s ILE 54 Cb 0.17 -3.64 -0.03 0.00 0.01 0.00 0.00 42.46 38.97 1f5b s ILE 54 CO 0.70 0.47 -0.06 -0.36 0.00 0.00 0.00 174.94 175.69 1f5b s PHE 55 N -0.14 0.69 0.59 3.97 0.40 -0.42 -4.85 117.98 118.21 1f5b s PHE 55 Ca 0.19 -0.77 -0.16 0.00 -0.60 0.00 0.00 56.93 55.59 1f5b s PHE 55 Cb -0.14 -0.42 -0.04 0.00 0.51 0.00 0.00 43.02 42.93 1f5b s PHE 55 CO 0.07 -0.17 1.06 -1.54 0.70 0.00 0.00 175.22 175.34 1f5b s SER 56 N -2.40 5.80 0.23 1.36 1.04 -1.26 0.15 113.70 118.60 1f5b s SER 56 Ca 0.01 1.83 -0.07 0.00 0.48 0.00 0.00 55.95 58.20 1f5b s SER 56 Cb -0.01 -2.54 0.37 0.00 0.10 0.00 0.00 66.02 63.95 1f5b s SER 56 CO -0.04 -1.16 1.71 -0.08 0.98 0.00 0.00 173.24 174.65 1f5b h GLU 57 N 0.50 0.29 0.00 4.02 4.81 -1.56 -0.03 114.58 122.62 1f5b h GLU 57 Ca -0.47 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 58.74 1f5b h GLU 57 Cb 1.22 -0.07 0.00 0.00 0.63 0.00 0.00 28.75 30.54 1f5b h GLU 57 CO 0.57 0.19 0.00 -0.25 -0.73 0.00 0.00 179.01 178.80 1f5b n ASP 58 N -5.11 0.33 -0.64 1.04 8.00 -1.26 -2.38 116.55 116.53 1f5b n ASP 58 Ca 0.11 0.60 0.07 0.00 0.71 0.00 0.00 54.79 56.29 1f5b n ASP 58 Cb 0.38 -0.66 0.09 0.00 -0.02 0.00 0.00 41.12 40.90 1f5b n ASP 58 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 1f5b n GLU 59 N -1.88 1.39 -1.78 -1.24 1.02 -0.05 -4.98 120.64 113.11 1f5b n GLU 59 Ca 0.02 -1.54 -0.42 0.00 -0.02 0.00 0.00 57.16 55.20 1f5b n GLU 59 Cb 0.14 -1.30 -0.03 0.00 -0.02 0.00 0.00 31.44 30.24 1f5b n GLU 59 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 1f5b s VAL 60 N -1.19 2.83 0.56 2.62 1.01 -1.00 -4.84 120.40 120.39 1f5b s VAL 60 Ca 0.20 0.21 -0.18 0.00 0.00 0.00 0.00 61.98 62.20 1f5b s VAL 60 Cb 0.13 -3.13 -0.09 0.00 0.00 0.00 0.00 36.38 33.29 1f5b s VAL 60 CO 0.19 -0.00 0.57 -2.65 0.00 0.00 0.00 175.10 173.20 1f5b n PRO 61 N 6.10 0.56 -0.36 2.72 -0.02 -1.26 -4.80 135.00 137.94 1f5b n PRO 61 Ca 0.18 0.22 0.06 0.00 -2.02 0.00 0.00 63.50 61.93 1f5b n PRO 61 Cb 0.40 -1.73 0.23 0.00 -0.02 0.00 0.00 33.50 32.37 1f5b n PRO 61 CO 0.00 0.00 0.00 1.49 1.98 0.00 0.00 175.50 178.97 1f5b h GLU 62 N 0.31 1.01 -0.21 -0.52 4.22 -2.00 -1.51 114.58 115.88 1f5b h GLU 62 Ca -0.45 -0.06 0.00 0.00 0.08 0.00 0.00 59.36 58.92 1f5b h GLU 62 Cb 1.40 -0.23 0.00 0.00 0.50 0.00 0.00 28.75 30.42 1f5b h GLU 62 CO 0.48 0.67 0.00 -0.40 -2.18 0.00 0.00 179.01 177.58 1f5b n ASP 63 N -4.57 0.67 -0.34 1.04 5.68 -1.26 -3.46 116.55 114.30 1f5b n ASP 63 Ca 0.18 -2.02 0.03 0.00 -0.50 0.00 0.00 54.79 52.47 1f5b n ASP 63 Cb 0.30 -0.12 0.04 0.00 -1.14 0.00 0.00 41.12 40.19 1f5b n ASP 63 CO 0.00 0.00 0.00 0.23 -1.33 0.00 0.00 177.20 176.10 1f5b n MET 64 N -0.17 0.41 0.09 0.11 2.81 -0.58 -4.84 117.12 114.95 1f5b n MET 64 Ca 0.03 -1.38 0.16 0.00 -1.81 0.00 0.00 57.70 54.70 1f5b n MET 64 Cb 0.12 -0.77 0.68 0.00 -0.71 0.00 0.00 33.22 32.54 1f5b n MET 64 CO 0.00 0.00 0.00 1.96 1.51 0.00 0.00 175.97 179.44 1f5b h GLN 65 N 0.00 0.00 -0.52 0.03 1.08 -1.56 -1.44 115.11 112.69 1f5b h GLN 65 Ca 0.00 0.00 0.12 0.00 -1.45 0.00 0.00 58.65 57.32 1f5b h GLN 65 Cb 1.25 0.00 -0.03 0.00 -0.05 0.00 0.00 27.48 28.65 1f5b h GLN 65 CO 0.00 0.00 0.36 1.49 -0.95 0.00 0.00 178.83 179.73 1f5b h GLU 66 N 0.00 0.19 0.00 1.46 4.57 -1.89 -1.91 114.58 117.01 1f5b h GLU 66 Ca 0.16 -0.01 -0.02 0.00 -1.18 0.00 0.00 59.36 58.31 1f5b h GLU 66 Cb 0.66 -0.04 -0.00 0.00 -0.16 0.00 0.00 28.75 29.21 1f5b h GLU 66 CO -0.00 0.13 -0.09 0.74 -1.18 0.00 0.00 179.01 178.60 1f5b h PHE 67 N 0.20 0.00 0.56 0.92 0.04 -1.61 -2.16 116.94 114.89 1f5b h PHE 67 Ca 0.25 0.00 -0.03 0.00 2.80 0.00 0.00 57.97 60.99 1f5b h PHE 67 Cb 0.71 0.00 0.01 0.00 2.20 0.00 0.00 35.95 38.87 1f5b h PHE 67 CO -0.00 0.09 -0.27 0.82 -0.60 0.00 0.00 178.31 178.36 1f5b h ILE 68 N 0.00 0.43 -0.69 -0.55 2.04 -1.52 -0.06 117.51 117.17 1f5b h ILE 68 Ca -0.00 -0.13 -0.06 0.00 1.00 0.00 0.00 64.86 65.66 1f5b h ILE 68 Cb 0.27 0.48 -0.03 0.00 -0.74 0.00 0.00 36.82 36.81 1f5b h ILE 68 CO 0.01 0.02 0.18 -0.61 0.00 0.00 0.00 178.15 177.75 1f5b h GLN 69 N -0.83 1.08 -0.93 2.37 4.15 -1.70 -2.91 115.11 116.34 1f5b h GLN 69 Ca -0.08 -0.25 0.00 0.00 0.77 0.00 0.00 58.65 59.10 1f5b h GLN 69 Cb 0.61 -0.15 -0.05 0.00 0.21 0.00 0.00 27.48 28.10 1f5b h GLN 69 CO 0.13 0.95 0.60 1.25 -1.93 0.00 0.00 178.83 179.82 1f5b h LEU 70 N 1.03 1.08 -0.46 -2.39 5.85 -1.22 -0.90 115.31 118.30 1f5b h LEU 70 Ca 0.22 -0.04 -0.03 0.00 0.84 0.00 0.00 57.88 58.87 1f5b h LEU 70 Cb 0.34 -0.27 -0.02 0.00 0.37 0.00 0.00 40.66 41.08 1f5b h LEU 70 CO -0.00 0.80 0.18 0.78 -0.34 0.00 0.00 178.44 179.85 1f5b h ASN 71 N 1.26 0.64 -0.70 1.25 -0.26 -0.81 -1.11 115.58 115.85 1f5b h ASN 71 Ca 0.34 -0.17 -0.02 0.00 -0.56 0.00 0.00 56.30 55.89 1f5b h ASN 71 Cb -0.12 -0.17 -0.03 0.00 -1.06 0.00 0.00 38.32 36.94 1f5b h ASN 71 CO -0.07 0.64 0.37 0.00 -1.06 0.00 0.00 177.43 177.31 1f5b h ALA 72 N 1.02 0.90 0.05 -0.83 0.00 -1.30 -1.43 119.26 117.68 1f5b h ALA 72 Ca 0.15 -0.13 -0.00 0.00 0.00 0.00 0.00 54.91 54.93 1f5b h ALA 72 Cb 0.20 -0.28 0.00 0.00 0.00 0.00 0.00 17.79 17.71 1f5b h ALA 72 CO -0.01 0.44 -0.02 0.93 0.00 0.00 0.00 179.25 180.59 1f5b h GLU 73 N 0.97 -0.06 0.00 0.00 5.08 -0.97 -3.26 114.58 116.35 1f5b h GLU 73 Ca 0.25 0.00 -0.07 0.00 -1.00 0.00 0.00 59.36 58.54 1f5b h GLU 73 Cb 0.07 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.32 1f5b h GLU 73 CO -0.04 0.30 -0.33 -0.07 -1.00 0.00 0.00 179.01 177.87 1f5b h LEU 74 N -0.43 0.00 -1.44 1.33 3.38 -1.20 -2.84 115.31 114.11 1f5b h LEU 74 Ca -0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.96 1f5b h LEU 74 Cb 0.39 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.14 1f5b h LEU 74 CO 0.01 0.33 0.00 0.00 0.09 0.00 0.00 178.44 178.87 1f5b h ALA 75 N 1.67 1.00 0.00 1.53 0.00 -1.30 -0.49 119.26 121.67 1f5b h ALA 75 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1f5b h ALA 75 Cb 0.83 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.62 1f5b h ALA 75 CO 0.04 0.00 -0.64 0.93 0.00 0.00 0.00 179.25 179.58 1f5b h GLU 76 N 0.00 0.00 0.00 0.00 4.39 -1.57 -3.39 114.58 114.01 1f5b h GLU 76 Ca 0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 1f5b h GLU 76 Cb 0.27 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.92 1f5b h GLU 76 CO 0.00 0.00 -0.76 1.33 -1.16 0.00 0.00 179.01 178.42 1f5b n VAL 77 N -2.44 0.00 -3.52 3.13 0.24 -0.69 -5.05 118.33 110.00 1f5b n VAL 77 Ca 0.02 -0.21 -0.29 0.00 -2.04 0.00 0.00 64.34 61.83 1f5b n VAL 77 Cb 0.49 0.65 -0.04 0.00 -1.47 0.00 0.00 33.84 33.47 1f5b n VAL 77 CO 0.00 0.00 0.00 0.26 -2.14 0.00 0.00 176.83 174.95 1f5b s TRP 78 N -1.85 3.48 0.43 6.34 0.51 -0.28 -5.08 118.94 122.49 1f5b s TRP 78 Ca -0.00 0.53 -0.23 0.00 -2.12 0.00 0.00 56.10 54.28 1f5b s TRP 78 Cb 0.02 -2.01 -0.08 0.00 -0.81 0.00 0.00 33.47 30.59 1f5b s TRP 78 CO 0.12 0.29 1.08 -1.25 -0.51 0.00 0.00 176.95 176.69 1f5b s PRO 79 N -3.29 3.96 0.41 4.98 0.04 -1.26 -4.70 135.00 135.14 1f5b s PRO 79 Ca 0.42 1.57 -0.26 0.00 0.04 0.00 0.00 61.00 62.77 1f5b s PRO 79 Cb -0.11 -2.42 -0.09 0.00 0.04 0.00 0.00 34.50 31.93 1f5b s PRO 79 CO 0.28 -0.33 1.31 1.21 0.04 0.00 0.00 177.00 179.51 1f5b s ASN 80 N -1.57 6.31 -0.09 6.66 3.04 -1.26 -0.58 114.94 127.45 1f5b s ASN 80 Ca 0.61 2.66 -0.00 0.00 0.04 0.00 0.00 52.86 56.17 1f5b s ASN 80 Cb -0.23 -2.64 0.02 0.00 -1.54 0.00 0.00 41.25 36.86 1f5b s ASN 80 CO 0.28 -0.85 -0.06 -0.51 -3.04 0.00 0.00 177.10 172.92 1f5b s ILE 81 N -1.26 0.85 0.00 -5.21 2.07 -0.70 -4.77 121.20 112.18 1f5b s ILE 81 Ca 0.57 -0.21 0.00 0.00 -1.41 0.00 0.00 60.65 59.60 1f5b s ILE 81 Cb -0.38 -0.88 0.00 0.00 0.13 0.00 0.00 42.46 41.33 1f5b s ILE 81 CO 0.49 0.33 0.29 0.35 -1.91 0.00 0.00 174.94 174.49 1f5b n THR 82 N 4.73 0.00 -5.26 4.00 -2.24 -1.26 -4.45 114.28 109.80 1f5b n THR 82 Ca -0.14 -0.42 -0.31 0.00 -2.27 0.00 0.00 64.05 60.91 1f5b n THR 82 Cb 0.50 1.11 -0.16 0.00 -2.10 0.00 0.00 70.33 69.69 1f5b n THR 82 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 1f5b s GLU 83 N -0.26 2.10 0.27 -0.78 2.02 -1.26 -4.62 118.70 116.16 1f5b s GLU 83 Ca 0.00 -0.93 -0.29 0.00 0.02 0.00 0.00 54.97 53.76 1f5b s GLU 83 Cb 0.00 -2.05 -0.10 0.00 0.10 0.00 0.00 34.13 32.08 1f5b s GLU 83 CO 0.00 0.56 1.29 0.21 0.02 0.00 0.00 175.26 177.34 1f5b s LYS 84 N -0.67 4.40 0.33 1.61 2.36 -1.26 -4.98 119.74 121.53 1f5b s LYS 84 Ca 0.10 2.10 0.03 0.00 -2.55 0.00 0.00 55.97 55.65 1f5b s LYS 84 Cb -0.10 -3.14 -0.05 0.00 -1.05 0.00 0.00 37.83 33.50 1f5b s LYS 84 CO -0.01 -0.17 0.10 -1.59 1.55 0.00 0.00 175.35 175.23 1f5b s LYS 85 N -0.98 1.66 0.38 4.03 -2.85 -1.26 -5.11 119.74 115.61 1f5b s LYS 85 Ca 0.52 -1.95 -0.27 0.00 -1.00 0.00 0.00 55.97 53.28 1f5b s LYS 85 Cb -0.38 -0.52 -0.09 0.00 -2.06 0.00 0.00 37.83 34.78 1f5b s LYS 85 CO 0.45 -0.34 1.28 -0.51 0.10 0.00 0.00 175.35 176.33 1f5b s ASP 86 N -3.46 6.49 0.95 0.03 1.01 -1.26 -4.71 116.67 115.72 1f5b s ASP 86 Ca 0.33 2.61 -0.11 0.00 0.71 0.00 0.00 52.55 56.09 1f5b s ASP 86 Cb 0.06 -2.64 0.17 0.00 1.01 0.00 0.00 42.92 41.52 1f5b s ASP 86 CO 0.15 -0.72 1.11 -2.84 0.21 0.00 0.00 175.17 173.08 1f5b s PRO 87 N -2.11 0.73 0.56 8.23 0.02 -1.26 -4.93 135.00 136.24 1f5b s PRO 87 Ca 0.54 1.30 -0.21 0.00 0.02 0.00 0.00 61.00 62.66 1f5b s PRO 87 Cb -0.37 -1.71 -0.04 0.00 0.02 0.00 0.00 34.50 32.39 1f5b s PRO 87 CO 0.48 -2.75 1.27 -0.51 -0.33 0.00 0.00 177.00 175.17 1f5b s LEU 88 N -6.64 3.79 0.29 -5.54 1.43 -0.76 -4.91 118.68 106.34 1f5b s LEU 88 Ca 0.66 2.56 -0.30 0.00 -1.03 0.00 0.00 54.13 56.02 1f5b s LEU 88 Cb -0.22 -4.40 -0.11 0.00 0.03 0.00 0.00 46.19 41.48 1f5b s LEU 88 CO 0.59 -1.52 1.60 -2.84 0.23 0.00 0.00 176.35 174.41 1f5b s PRO 89 N -3.05 4.12 -0.83 1.29 0.02 -1.26 -1.68 135.00 133.61 1f5b s PRO 89 Ca 0.73 2.58 0.00 0.00 0.02 0.00 0.00 61.00 64.33 1f5b s PRO 89 Cb -0.35 -3.03 0.00 0.00 0.02 0.00 0.00 34.50 31.14 1f5b s PRO 89 CO 0.40 -0.64 0.00 -0.25 -0.33 0.00 0.00 177.00 176.18 1f5b n ASP 90 N 2.28 -3.70 -0.30 2.53 9.92 -1.26 -4.91 116.55 121.11 1f5b n ASP 90 Ca 0.09 0.14 0.06 0.00 -0.53 0.00 0.00 54.79 54.55 1f5b n ASP 90 Cb 0.37 -2.23 0.27 0.00 -0.64 0.00 0.00 41.12 38.89 1f5b n ASP 90 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1f5b h ALA 91 N 0.11 1.57 -0.99 2.24 0.00 -1.51 -0.86 119.26 119.82 1f5b h ALA 91 Ca -0.18 -0.01 0.03 0.00 0.00 0.00 0.00 54.91 54.75 1f5b h ALA 91 Cb 0.71 -0.23 -0.05 0.00 0.00 0.00 0.00 17.79 18.21 1f5b h ALA 91 CO 0.24 0.26 0.65 1.49 0.00 0.00 0.00 179.25 181.90 1f5b h GLU 92 N 0.96 1.25 -0.59 0.00 4.81 -1.89 0.12 114.58 119.23 1f5b h GLU 92 Ca 0.41 -0.08 -0.02 0.00 -0.13 0.00 0.00 59.36 59.54 1f5b h GLU 92 Cb 0.32 -0.28 -0.03 0.00 0.63 0.00 0.00 28.75 29.39 1f5b h GLU 92 CO -0.17 0.83 0.28 -0.44 -0.73 0.00 0.00 179.01 178.77 1f5b h ASP 93 N 1.29 0.76 0.48 1.04 3.45 -1.55 -2.98 116.42 118.90 1f5b h ASP 93 Ca 0.38 -0.08 0.00 0.00 0.43 0.00 0.00 57.03 57.76 1f5b h ASP 93 Cb -0.06 -0.19 0.00 0.00 -0.56 0.00 0.00 39.33 38.51 1f5b h ASP 93 CO -0.10 0.65 -0.73 0.79 -1.57 0.00 0.00 179.24 178.28 1f5b n TRP 94 N -4.35 0.16 -2.01 4.55 7.02 -0.76 -4.77 117.44 117.28 1f5b n TRP 94 Ca 0.05 0.05 -0.43 0.00 -1.02 0.00 0.00 57.50 56.15 1f5b n TRP 94 Cb 0.13 -0.34 -0.03 0.00 -2.42 0.00 0.00 31.31 28.66 1f5b n TRP 94 CO 0.00 0.00 0.00 0.34 -2.02 0.00 0.00 177.69 176.01 1f5b s ASP 95 N -3.46 5.89 0.00 -0.99 -1.08 -0.04 -2.00 116.67 114.98 1f5b s ASP 95 Ca 0.08 1.25 0.00 0.00 -0.52 0.00 0.00 52.55 53.35 1f5b s ASP 95 Cb 0.16 -2.53 0.00 0.00 -1.46 0.00 0.00 42.92 39.09 1f5b s ASP 95 CO 0.75 -1.72 0.00 0.61 0.52 0.00 0.00 175.17 175.33 1f5b n GLY 96 N 5.42 1.82 3.73 2.66 0.00 -1.26 -5.01 105.19 112.54 1f5b n GLY 96 Ca 0.23 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.83 1f5b n GLY 96 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1f5b s VAL 97 N -2.21 3.72 0.49 1.61 1.01 -0.85 -5.02 120.40 119.16 1f5b s VAL 97 Ca 0.00 1.33 -0.05 0.00 0.00 0.00 0.00 61.98 63.26 1f5b s VAL 97 Cb 0.00 -3.85 -0.03 0.00 0.00 0.00 0.00 36.38 32.50 1f5b s VAL 97 CO 0.00 0.16 0.80 -0.54 0.00 0.00 0.00 175.10 175.51 1f5b s LYS 98 N 0.42 3.46 -1.60 2.72 -0.14 -1.26 -4.40 119.74 118.93 1f5b s LYS 98 Ca 0.56 0.16 -0.03 0.00 -1.36 0.00 0.00 55.97 55.30 1f5b s LYS 98 Cb -0.32 -2.37 0.00 0.00 -1.68 0.00 0.00 37.83 33.47 1f5b s LYS 98 CO 0.33 -0.26 0.39 0.41 -0.76 0.00 0.00 175.35 175.46 1f5b n GLY 99 N -2.29 -0.49 0.00 -3.33 0.00 -1.26 -4.89 105.19 92.93 1f5b n GLY 99 Ca 0.01 0.06 0.08 0.00 0.00 0.00 0.00 46.02 46.17 1f5b n GLY 99 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1f5b n LYS 100 N -3.62 0.29 0.08 1.61 5.02 -1.26 -3.02 118.16 117.26 1f5b n LYS 100 Ca -0.16 0.11 0.13 0.00 -2.02 0.00 0.00 58.31 56.37 1f5b n LYS 100 Cb 0.64 -1.50 0.62 0.00 -0.02 0.00 0.00 35.03 34.77 1f5b n LYS 100 CO 0.00 0.00 0.00 1.25 -0.52 0.00 0.00 177.40 178.13 1f5b h LEU 101 N 0.00 0.10 -1.63 -0.35 5.85 -1.90 0.19 115.31 117.57 1f5b h LEU 101 Ca 0.00 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.72 1f5b h LEU 101 Cb 0.12 -0.02 0.00 0.00 0.37 0.00 0.00 40.66 41.12 1f5b h LEU 101 CO 0.00 0.06 0.00 0.06 -0.34 0.00 0.00 178.44 178.22 1f5b h GLN 102 N 0.11 0.00 -0.08 1.25 3.07 -1.95 -1.56 115.11 115.96 1f5b h GLN 102 Ca 0.16 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.90 1f5b h GLN 102 Cb 0.49 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.05 1f5b h GLN 102 CO -0.02 0.00 0.00 0.72 0.09 0.00 0.00 178.83 179.62 1f5b n HIS 103 N -2.54 0.07 -1.75 0.06 8.25 0.67 -4.99 115.22 114.99 1f5b n HIS 103 Ca -0.01 -0.04 -0.42 0.00 -0.26 0.00 0.00 57.72 56.99 1f5b n HIS 103 Cb 0.12 -0.00 -0.03 0.00 1.12 0.00 0.00 29.99 31.20 1f5b n HIS 103 CO 0.00 0.00 0.00 -1.17 0.64 0.00 0.00 176.34 175.81 1f5b s LEU 104 N -1.64 4.37 -0.11 2.41 2.96 -0.59 -4.95 118.68 121.13 1f5b s LEU 104 Ca 0.25 2.85 -0.01 0.00 -0.22 0.00 0.00 54.13 57.00 1f5b s LEU 104 Cb 0.17 -3.60 -0.03 0.00 0.50 0.00 0.00 46.19 43.24 1f5b s LEU 104 CO 0.26 -0.96 -0.05 -1.61 -1.32 0.00 0.00 176.35 172.66 1f5b s GLU 105 N 1.14 3.16 0.00 1.98 2.02 -1.26 -5.11 118.70 120.63 1f5b s GLU 105 Ca 0.74 -0.53 0.31 0.00 0.02 0.00 0.00 54.97 55.52 1f5b s GLU 105 Cb -0.49 -2.74 1.77 0.00 0.10 0.00 0.00 34.13 32.78 1f5b s GLU 105 CO 0.32 0.49 2.15 -2.13 0.02 0.00 0.00 175.26 176.11