#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1fda s PHE 2 N 0.00 3.47 -0.05 0.00 0.40 -1.26 -1.66 117.98 118.88 1fda s PHE 2 Ca 0.00 0.58 0.03 0.00 -0.60 0.00 0.00 56.93 56.94 1fda s PHE 2 Cb 0.00 -2.05 0.01 0.00 0.51 0.00 0.00 43.02 41.49 1fda s PHE 2 CO 0.00 0.25 -0.14 0.08 0.70 0.00 0.00 175.22 176.11 1fda s VAL 3 N -1.98 1.21 -0.15 -0.44 1.01 0.14 -4.68 120.40 115.52 1fda s VAL 3 Ca 0.43 -0.56 -0.23 0.00 0.00 0.00 0.00 61.98 61.62 1fda s VAL 3 Cb -0.11 -1.08 -0.03 0.00 0.00 0.00 0.00 36.38 35.17 1fda s VAL 3 CO 0.29 0.37 0.70 -0.69 0.00 0.00 0.00 175.10 175.76 1fda s VAL 4 N 0.38 5.00 0.00 2.92 1.01 -1.26 -1.64 120.40 126.81 1fda s VAL 4 Ca -0.10 1.38 0.00 0.00 0.00 0.00 0.00 61.98 63.27 1fda s VAL 4 Cb -0.13 -4.02 0.00 0.00 0.00 0.00 0.00 36.38 32.22 1fda s VAL 4 CO 0.03 0.14 0.00 0.35 0.00 0.00 0.00 175.10 175.62 1fda n THR 5 N 4.38 0.00 -0.34 3.92 -2.24 0.14 -4.89 114.28 115.25 1fda n THR 5 Ca 0.00 0.00 0.20 0.00 -2.27 0.00 0.00 64.05 61.98 1fda n THR 5 Cb 0.50 -0.65 0.42 0.00 -2.10 0.00 0.00 70.33 68.50 1fda n THR 5 CO 0.00 0.00 0.00 -0.78 -0.57 0.00 0.00 175.07 173.72 1fda h ASP 6 N 0.00 0.58 0.73 3.42 3.58 -1.95 -2.54 116.42 120.24 1fda h ASP 6 Ca 0.00 0.16 0.00 0.00 0.42 0.00 0.00 57.03 57.61 1fda h ASP 6 Cb 0.00 0.09 0.00 0.00 1.72 0.00 0.00 39.33 41.14 1fda h ASP 6 CO 0.00 -0.01 0.00 -3.20 -2.88 0.00 0.00 179.24 173.15 1fda n ASN 7 N -4.97 0.00 -0.01 2.28 5.15 -1.26 -1.60 115.26 114.85 1fda n ASN 7 Ca 0.29 0.42 -0.04 0.00 -0.60 0.00 0.00 54.58 54.65 1fda n ASN 7 Cb 0.85 -0.47 0.19 0.00 -0.53 0.00 0.00 39.78 39.82 1fda n ASN 7 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1fda n ILE 9 N -4.14 0.56 -0.92 0.00 5.41 -0.63 -0.69 119.36 118.95 1fda n ILE 9 Ca 0.00 -0.14 0.00 0.00 1.00 0.00 0.00 62.75 63.61 1fda n ILE 9 Cb 0.38 -1.64 0.00 0.00 -0.71 0.00 0.00 39.64 37.67 1fda n ILE 9 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 176.55 176.84 1fda n LYS 10 N 2.70 -1.68 -0.02 0.38 5.02 -0.12 -4.73 118.16 119.70 1fda n LYS 10 Ca 0.13 0.42 -0.03 0.00 -2.02 0.00 0.00 58.31 56.81 1fda n LYS 10 Cb 0.32 -4.91 -0.01 0.00 -0.02 0.00 0.00 35.03 30.41 1fda n LYS 10 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1fda n LYS 12 N -3.28 -0.66 0.08 0.00 4.81 -0.16 -2.16 118.16 116.80 1fda n LYS 12 Ca -0.04 0.29 -0.03 0.00 -0.87 0.00 0.00 58.31 57.66 1fda n LYS 12 Cb 0.16 -2.78 0.20 0.00 0.02 0.00 0.00 35.03 32.64 1fda n LYS 12 CO 0.00 0.00 0.00 1.88 1.17 0.00 0.00 177.40 180.45 1fda h TYR 13 N -2.02 0.32 -0.93 5.64 0.05 -1.90 -3.28 116.97 114.86 1fda h TYR 13 Ca -0.68 -0.09 -0.40 0.00 0.05 0.00 0.00 58.73 57.61 1fda h TYR 13 Cb 1.39 -0.07 -0.16 0.00 1.01 0.00 0.00 36.73 38.90 1fda h TYR 13 CO 0.33 0.66 -0.36 0.25 -1.05 0.00 0.00 178.16 177.99 1fda n THR 14 N -4.01 0.00 0.17 -2.88 -2.24 -1.26 -4.13 114.28 99.93 1fda n THR 14 Ca -0.02 0.00 0.05 0.00 -2.27 0.00 0.00 64.05 61.82 1fda n THR 14 Cb 0.49 -1.91 0.51 0.00 -2.10 0.00 0.00 70.33 67.33 1fda n THR 14 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 1fda h ASP 15 N 0.00 0.14 -0.48 3.42 3.32 -1.91 -2.91 116.42 118.00 1fda h ASP 15 Ca -0.40 -0.01 0.09 0.00 0.02 0.00 0.00 57.03 56.72 1fda h ASP 15 Cb 1.30 -0.04 -0.03 0.00 0.22 0.00 0.00 39.33 40.79 1fda h ASP 15 CO 0.59 0.20 0.33 0.00 -1.72 0.00 0.00 179.24 178.63 1fda h VAL 17 N 0.28 0.56 0.00 0.00 -1.51 -1.90 -3.09 116.25 110.60 1fda h VAL 17 Ca 0.22 -1.46 -0.04 0.00 -1.23 0.00 0.00 66.70 64.19 1fda h VAL 17 Cb 0.50 2.02 -0.01 0.00 -2.13 0.00 0.00 31.29 31.67 1fda h VAL 17 CO -0.05 0.28 -0.20 -0.33 -1.23 0.00 0.00 177.57 176.04 1fda h GLU 18 N 0.00 0.00 -0.00 5.19 4.39 -1.60 -2.67 114.58 119.89 1fda h GLU 18 Ca -0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 1fda h GLU 18 Cb 0.99 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.64 1fda h GLU 18 CO 0.04 0.20 -0.85 1.55 -1.16 0.00 0.00 179.01 178.79 1fda n VAL 19 N -3.72 0.00 -2.19 3.13 3.14 -1.17 -4.89 118.33 112.62 1fda n VAL 19 Ca -0.01 -0.01 -0.43 0.00 -2.96 0.00 0.00 64.34 60.93 1fda n VAL 19 Cb 0.32 0.82 -0.02 0.00 -1.06 0.00 0.00 33.84 33.89 1fda n VAL 19 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 1fda h PRO 21 N 9.37 0.00 -0.15 0.00 0.13 -1.90 -3.27 132.00 136.18 1fda h PRO 21 Ca -0.33 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.80 1fda h PRO 21 Cb 1.14 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.27 1fda h PRO 21 CO 0.98 0.27 0.00 1.33 -0.23 0.00 0.00 178.00 180.35 1fda n VAL 22 N -3.51 0.47 -3.55 1.56 0.24 -1.26 -5.01 118.33 107.26 1fda n VAL 22 Ca -0.00 -0.73 -0.25 0.00 -2.04 0.00 0.00 64.34 61.32 1fda n VAL 22 Cb 0.43 0.88 0.05 0.00 -1.47 0.00 0.00 33.84 33.72 1fda n VAL 22 CO 0.00 0.00 0.00 0.47 -2.14 0.00 0.00 176.83 175.16 1fda n ASP 23 N 0.48 -4.99 -1.27 -1.34 8.00 -1.23 -4.94 116.55 111.25 1fda n ASP 23 Ca 0.08 -0.89 -0.04 0.00 0.71 0.00 0.00 54.79 54.65 1fda n ASP 23 Cb 0.32 -4.08 0.21 0.00 -0.02 0.00 0.00 41.12 37.55 1fda n ASP 23 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1fda s PHE 25 N -3.17 3.56 0.01 0.00 0.40 -1.26 -0.79 117.98 116.72 1fda s PHE 25 Ca 0.46 0.45 0.05 0.00 -0.60 0.00 0.00 56.93 57.29 1fda s PHE 25 Cb 0.41 -1.89 -0.02 0.00 0.51 0.00 0.00 43.02 42.03 1fda s PHE 25 CO 0.03 0.69 -0.15 0.71 0.70 0.00 0.00 175.22 177.20 1fda s TYR 26 N -1.15 1.37 -0.22 0.36 1.51 -0.44 -1.64 117.35 117.14 1fda s TYR 26 Ca 0.20 -0.30 -0.09 0.00 -1.01 0.00 0.00 57.07 55.87 1fda s TYR 26 Cb -0.12 -0.85 -0.04 0.00 -0.11 0.00 0.00 41.96 40.83 1fda s TYR 26 CO 0.10 0.01 0.11 -2.00 -1.11 0.00 0.00 175.55 172.66 1fda s GLU 27 N -0.68 3.98 0.47 -0.62 2.12 0.57 -1.60 118.70 122.96 1fda s GLU 27 Ca 0.05 -0.32 0.07 0.00 0.36 0.00 0.00 54.97 55.12 1fda s GLU 27 Cb -0.07 -3.38 -0.00 0.00 0.26 0.00 0.00 34.13 30.94 1fda s GLU 27 CO 0.00 0.12 0.35 0.20 -0.54 0.00 0.00 175.26 175.39 1fda s GLY 28 N 0.83 2.29 0.26 -1.50 0.00 -0.06 -4.08 107.32 105.06 1fda s GLY 28 Ca 0.06 -1.66 -0.02 0.00 0.00 0.00 0.00 44.72 43.10 1fda s GLY 28 CO 0.02 -1.85 1.72 -2.55 0.00 0.00 0.00 173.10 170.44 1fda h PRO 29 N 0.99 0.40 0.00 2.90 0.11 -1.87 -3.31 132.00 131.22 1fda h PRO 29 Ca -0.40 -0.02 -0.14 0.00 0.11 0.00 0.00 66.00 65.55 1fda h PRO 29 Cb 1.28 -0.09 -0.29 0.00 0.11 0.00 0.00 31.00 32.01 1fda h PRO 29 CO 0.60 0.27 -0.89 0.27 -0.21 0.00 0.00 178.00 178.03 1fda n ASN 30 N -5.03 0.72 -3.52 -2.05 6.94 -1.26 -5.03 115.26 106.03 1fda n ASN 30 Ca 0.17 -1.99 -0.12 0.00 -0.02 0.00 0.00 54.58 52.61 1fda n ASN 30 Cb 0.49 -0.26 -0.04 0.00 -2.36 0.00 0.00 39.78 37.60 1fda n ASN 30 CO 0.00 0.00 0.00 0.12 -1.03 0.00 0.00 177.26 176.35 1fda s PHE 31 N 0.00 -0.47 0.10 -2.53 5.36 -1.25 -0.95 117.98 118.24 1fda s PHE 31 Ca 0.25 0.64 0.08 0.00 -0.96 0.00 0.00 56.93 56.94 1fda s PHE 31 Cb 0.29 0.47 -0.04 0.00 -0.34 0.00 0.00 43.02 43.40 1fda s PHE 31 CO -0.13 -0.53 -0.16 -0.51 -1.46 0.00 0.00 175.22 172.42 1fda s LEU 32 N -1.67 2.75 0.17 6.12 1.02 -1.26 -0.88 118.68 124.92 1fda s LEU 32 Ca -0.03 -0.50 0.08 0.00 0.02 0.00 0.00 54.13 53.70 1fda s LEU 32 Cb -0.01 -1.59 -0.04 0.00 0.02 0.00 0.00 46.19 44.57 1fda s LEU 32 CO -0.00 0.19 -0.16 0.68 0.02 0.00 0.00 176.35 177.08 1fda s VAL 33 N -1.12 1.69 -0.16 -1.59 -7.23 -0.62 -4.73 120.40 106.64 1fda s VAL 33 Ca 0.18 -1.96 -0.07 0.00 -1.81 0.00 0.00 61.98 58.32 1fda s VAL 33 Cb -0.11 -1.84 -0.04 0.00 0.56 0.00 0.00 36.38 34.96 1fda s VAL 33 CO 0.10 -0.42 0.07 -0.63 -0.31 0.00 0.00 175.10 173.91 1fda s ILE 34 N -2.35 4.92 -0.35 -0.62 1.01 -1.26 -1.33 121.20 121.23 1fda s ILE 34 Ca 0.16 0.00 -0.29 0.00 0.00 0.00 0.00 60.65 60.53 1fda s ILE 34 Cb -0.04 -3.18 0.01 0.00 0.01 0.00 0.00 42.46 39.26 1fda s ILE 34 CO 0.06 0.51 1.23 -2.28 0.00 0.00 0.00 174.94 174.46 1fda s HIS 35 N -0.11 2.80 0.49 3.97 5.65 0.02 -4.50 115.29 123.61 1fda s HIS 35 Ca 0.08 0.91 0.24 0.00 0.25 0.00 0.00 55.06 56.53 1fda s HIS 35 Cb -0.12 -3.98 1.45 0.00 -1.18 0.00 0.00 32.58 28.75 1fda s HIS 35 CO 0.01 -1.42 2.12 -1.00 -0.65 0.00 0.00 174.74 173.80 1fda h PRO 36 N 9.10 0.00 0.00 2.88 0.13 -1.89 -1.98 132.00 140.24 1fda h PRO 36 Ca -0.24 0.00 -0.21 0.00 -0.87 0.00 0.00 66.00 64.68 1fda h PRO 36 Cb 1.08 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.18 1fda h PRO 36 CO 1.05 0.08 -1.05 -0.44 -0.23 0.00 0.00 178.00 177.42 1fda h ASP 37 N 0.00 0.00 0.37 1.44 3.32 -1.99 -3.34 116.42 116.22 1fda h ASP 37 Ca -0.00 0.00 -0.32 0.00 0.02 0.00 0.00 57.03 56.73 1fda h ASP 37 Cb 0.19 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 39.74 1fda h ASP 37 CO 0.01 0.92 -1.59 -0.33 -1.72 0.00 0.00 179.24 176.52 1fda h GLU 38 N 0.00 0.30 -6.61 3.56 5.08 -1.78 -3.47 114.58 111.66 1fda h GLU 38 Ca -0.05 -0.51 -0.57 0.00 -1.00 0.00 0.00 59.36 57.22 1fda h GLU 38 Cb 1.75 0.19 0.08 0.00 0.50 0.00 0.00 28.75 31.26 1fda h GLU 38 CO 0.11 1.18 0.72 0.00 -1.00 0.00 0.00 179.01 180.02 1fda n ILE 40 N 2.35 1.48 -2.64 0.00 -5.35 -1.26 -4.77 119.36 109.17 1fda n ILE 40 Ca 0.12 -1.20 -0.19 0.00 -0.27 0.00 0.00 62.75 61.21 1fda n ILE 40 Cb 0.32 0.26 0.00 0.00 -1.74 0.00 0.00 39.64 38.48 1fda n ILE 40 CO 0.00 0.00 0.00 0.47 -1.76 0.00 0.00 176.55 175.26 1fda n ASP 41 N 0.77 -5.10 0.22 7.28 8.00 -1.26 -4.85 116.55 121.61 1fda n ASP 41 Ca 0.20 -0.05 0.15 0.00 0.71 0.00 0.00 54.79 55.81 1fda n ASP 41 Cb 0.69 -4.23 0.66 0.00 -0.02 0.00 0.00 41.12 38.22 1fda n ASP 41 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1fda n ALA 43 N -1.95 -0.01 0.22 0.00 0.00 -1.26 -4.89 120.51 112.61 1fda n ALA 43 Ca 0.01 0.01 0.06 0.00 0.00 0.00 0.00 53.44 53.52 1fda n ALA 43 Cb 0.23 -1.18 0.49 0.00 0.00 0.00 0.00 19.45 18.99 1fda n ALA 43 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 1fda h LEU 44 N 0.00 0.00 -0.18 0.00 4.07 -1.93 -3.17 115.31 114.10 1fda h LEU 44 Ca -0.01 0.00 -0.19 0.00 0.08 0.00 0.00 57.88 57.75 1fda h LEU 44 Cb 0.79 0.00 -0.03 0.00 1.08 0.00 0.00 40.66 42.50 1fda h LEU 44 CO 0.02 0.25 -0.92 0.00 -1.08 0.00 0.00 178.44 176.72 1fda h GLU 46 N 0.01 0.14 0.00 0.00 4.81 -1.88 -1.25 114.58 116.41 1fda h GLU 46 Ca -0.01 -0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 59.19 1fda h GLU 46 Cb 1.61 -0.03 -0.00 0.00 0.63 0.00 0.00 28.75 30.96 1fda h GLU 46 CO 0.12 0.09 -0.10 -1.35 -0.73 0.00 0.00 179.01 177.04 1fda h PRO 47 N 0.14 0.00 0.00 0.92 0.11 -1.77 -3.23 132.00 128.17 1fda h PRO 47 Ca 0.24 0.00 -0.11 0.00 0.11 0.00 0.00 66.00 66.24 1fda h PRO 47 Cb 0.35 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 31.44 1fda h PRO 47 CO -0.38 0.10 -0.50 0.93 -0.21 0.00 0.00 178.00 177.94 1fda h GLU 48 N 0.00 0.00 -6.23 1.05 4.39 -1.40 -3.45 114.58 108.94 1fda h GLU 48 Ca -0.00 0.00 -0.56 0.00 0.34 0.00 0.00 59.36 59.14 1fda h GLU 48 Cb 0.50 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.14 1fda h GLU 48 CO 0.01 0.50 1.24 0.00 -1.16 0.00 0.00 179.01 179.61 1fda h PRO 50 N 11.73 0.06 -0.03 0.00 0.11 -1.92 -2.20 132.00 139.75 1fda h PRO 50 Ca -0.39 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.71 1fda h PRO 50 Cb 1.19 -0.01 0.00 0.00 0.11 0.00 0.00 31.00 32.29 1fda h PRO 50 CO 0.98 0.08 0.00 0.00 -0.21 0.00 0.00 178.00 178.84 1fda n ALA 51 N -2.53 2.62 -4.31 -0.75 0.00 -1.26 -4.90 120.51 109.38 1fda n ALA 51 Ca -0.02 -0.31 -0.34 0.00 0.00 0.00 0.00 53.44 52.77 1fda n ALA 51 Cb 0.12 -1.31 -0.07 0.00 0.00 0.00 0.00 19.45 18.18 1fda n ALA 51 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 1fda n GLN 52 N -0.40 -1.51 0.01 0.00 1.13 -0.83 -4.84 117.38 110.94 1fda n GLN 52 Ca 0.20 0.19 0.11 0.00 -1.94 0.00 0.00 57.00 55.56 1fda n GLN 52 Cb 0.21 -4.21 0.11 0.00 0.11 0.00 0.00 30.24 26.46 1fda n GLN 52 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1fda n ALA 53 N -4.40 3.71 -2.57 -1.58 0.00 -1.26 -4.90 120.51 109.51 1fda n ALA 53 Ca -0.16 -0.41 -0.38 0.00 0.00 0.00 0.00 53.44 52.49 1fda n ALA 53 Cb 0.61 -1.01 -0.06 0.00 0.00 0.00 0.00 19.45 18.98 1fda n ALA 53 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 1fda s ILE 54 N -3.06 5.10 0.04 0.00 1.01 -1.26 -0.69 121.20 122.34 1fda s ILE 54 Ca 0.08 0.79 0.02 0.00 0.00 0.00 0.00 60.65 61.55 1fda s ILE 54 Cb 0.16 -3.70 -0.02 0.00 0.01 0.00 0.00 42.46 38.91 1fda s ILE 54 CO 0.76 0.53 -0.08 -0.36 0.00 0.00 0.00 174.94 175.80 1fda s PHE 55 N -0.73 0.68 0.47 3.97 0.40 -0.65 -4.86 117.98 117.26 1fda s PHE 55 Ca 0.23 -0.49 -0.24 0.00 -0.60 0.00 0.00 56.93 55.83 1fda s PHE 55 Cb -0.16 -0.41 -0.07 0.00 0.51 0.00 0.00 43.02 42.89 1fda s PHE 55 CO 0.12 -0.08 1.28 0.45 0.70 0.00 0.00 175.22 177.69 1fda s SER 56 N -1.56 5.93 0.48 1.36 0.15 -1.26 0.27 113.70 119.06 1fda s SER 56 Ca -0.10 2.59 0.16 0.00 0.70 0.00 0.00 55.95 59.31 1fda s SER 56 Cb -0.10 -2.63 1.13 0.00 -1.71 0.00 0.00 66.02 62.72 1fda s SER 56 CO 0.00 -1.10 2.05 1.05 1.20 0.00 0.00 173.24 176.44 1fda h GLU 57 N 2.09 0.00 0.00 5.44 4.11 -1.64 -0.50 114.58 124.08 1fda h GLU 57 Ca -0.50 0.00 0.00 0.00 0.07 0.00 0.00 59.36 58.93 1fda h GLU 57 Cb 1.26 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.51 1fda h GLU 57 CO 0.60 0.12 0.00 -0.40 0.07 0.00 0.00 179.01 179.40 1fda n ASP 58 N -4.35 0.00 -0.01 3.06 5.68 -1.26 -2.70 116.55 116.97 1fda n ASP 58 Ca -0.03 -0.06 0.01 0.00 -0.50 0.00 0.00 54.79 54.20 1fda n ASP 58 Cb 0.19 -0.25 0.01 0.00 -1.14 0.00 0.00 41.12 39.93 1fda n ASP 58 CO 0.00 0.00 0.00 -0.62 -1.33 0.00 0.00 177.20 175.25 1fda n GLU 59 N -1.25 2.55 -1.80 0.11 1.02 -0.23 -5.02 120.64 116.02 1fda n GLU 59 Ca 0.10 -1.44 -0.42 0.00 -0.02 0.00 0.00 57.16 55.38 1fda n GLU 59 Cb 0.14 -0.97 -0.03 0.00 -0.02 0.00 0.00 31.44 30.56 1fda n GLU 59 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 1fda s VAL 60 N -0.98 2.26 0.52 2.62 1.01 -1.02 -4.83 120.40 119.98 1fda s VAL 60 Ca 0.02 0.17 -0.20 0.00 0.00 0.00 0.00 61.98 61.97 1fda s VAL 60 Cb 0.01 -3.11 -0.10 0.00 0.00 0.00 0.00 36.38 33.19 1fda s VAL 60 CO 0.00 0.01 0.55 -2.65 0.00 0.00 0.00 175.10 173.01 1fda n PRO 61 N 4.08 0.57 -0.28 2.72 -0.02 -1.26 -4.82 135.00 135.99 1fda n PRO 61 Ca 0.15 0.22 0.05 0.00 -2.02 0.00 0.00 63.50 61.90 1fda n PRO 61 Cb 0.36 -1.65 0.19 0.00 -0.02 0.00 0.00 33.50 32.38 1fda n PRO 61 CO 0.00 0.00 0.00 1.49 1.98 0.00 0.00 175.50 178.97 1fda h GLU 62 N 0.47 0.59 -0.09 -0.52 4.22 -2.02 -1.08 114.58 116.16 1fda h GLU 62 Ca -0.44 -0.04 0.00 0.00 0.08 0.00 0.00 59.36 58.96 1fda h GLU 62 Cb 1.40 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 30.51 1fda h GLU 62 CO 0.49 0.39 0.00 -0.40 -2.18 0.00 0.00 179.01 177.31 1fda n ASP 63 N -4.88 0.19 -0.23 1.04 5.75 -1.26 -3.13 116.55 114.03 1fda n ASP 63 Ca 0.15 -2.00 0.04 0.00 -0.01 0.00 0.00 54.79 52.96 1fda n ASP 63 Cb 0.38 -0.05 0.05 0.00 -1.03 0.00 0.00 41.12 40.47 1fda n ASP 63 CO 0.00 0.00 0.00 0.23 -0.11 0.00 0.00 177.20 177.32 1fda n MET 64 N -0.40 0.80 0.20 0.11 2.81 -0.42 -4.84 117.12 115.36 1fda n MET 64 Ca 0.01 -1.55 0.17 0.00 -1.81 0.00 0.00 57.70 54.52 1fda n MET 64 Cb 0.04 -0.91 0.82 0.00 -0.71 0.00 0.00 33.22 32.45 1fda n MET 64 CO 0.00 0.00 0.00 1.96 1.51 0.00 0.00 175.97 179.44 1fda h GLN 65 N 0.00 0.00 -0.03 0.03 1.08 -1.47 -1.36 115.11 113.35 1fda h GLN 65 Ca 0.00 0.00 -0.00 0.00 -1.45 0.00 0.00 58.65 57.20 1fda h GLN 65 Cb 1.10 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.53 1fda h GLN 65 CO 0.00 0.00 0.02 0.93 -0.95 0.00 0.00 178.83 178.83 1fda h GLU 66 N 0.00 0.05 0.00 1.46 3.07 -1.88 -2.35 114.58 114.92 1fda h GLU 66 Ca 0.09 -0.00 -0.03 0.00 -0.50 0.00 0.00 59.36 58.92 1fda h GLU 66 Cb 0.52 -0.01 -0.00 0.00 -0.84 0.00 0.00 28.75 28.42 1fda h GLU 66 CO -0.00 0.03 -0.13 0.74 -1.40 0.00 0.00 179.01 178.26 1fda h PHE 67 N 0.05 0.00 0.81 4.33 0.04 -1.60 -1.78 116.94 118.79 1fda h PHE 67 Ca 0.01 0.00 -0.04 0.00 2.80 0.00 0.00 57.97 60.75 1fda h PHE 67 Cb 0.00 0.00 -0.00 0.00 2.20 0.00 0.00 35.95 38.15 1fda h PHE 67 CO 0.00 0.13 -0.47 0.82 -0.60 0.00 0.00 178.31 178.19 1fda h ILE 68 N 0.00 0.06 -0.43 -0.55 2.04 -1.61 -0.38 117.51 116.64 1fda h ILE 68 Ca -0.00 0.00 -0.08 0.00 1.00 0.00 0.00 64.86 65.78 1fda h ILE 68 Cb 0.27 0.06 -0.02 0.00 -0.74 0.00 0.00 36.82 36.39 1fda h ILE 68 CO 0.02 0.00 -0.06 -0.61 0.00 0.00 0.00 178.15 177.49 1fda h GLN 69 N -1.19 0.74 -0.52 2.37 4.15 -1.71 -2.70 115.11 116.25 1fda h GLN 69 Ca -0.11 -0.22 0.04 0.00 0.77 0.00 0.00 58.65 59.13 1fda h GLN 69 Cb 0.94 -0.08 -0.04 0.00 0.21 0.00 0.00 27.48 28.52 1fda h GLN 69 CO 0.13 0.79 0.29 -0.07 -1.93 0.00 0.00 178.83 178.04 1fda h LEU 70 N 0.68 0.43 -0.77 -2.39 3.38 -0.85 -0.80 115.31 114.99 1fda h LEU 70 Ca 0.13 0.02 0.04 0.00 0.09 0.00 0.00 57.88 58.15 1fda h LEU 70 Cb 0.51 -0.07 -0.05 0.00 0.09 0.00 0.00 40.66 41.14 1fda h LEU 70 CO 0.03 0.30 0.48 0.78 0.09 0.00 0.00 178.44 180.12 1fda h ASN 71 N 0.56 0.78 -0.43 -0.43 2.35 -0.91 -0.13 115.58 117.38 1fda h ASN 71 Ca 0.22 0.00 -0.03 0.00 -0.55 0.00 0.00 56.30 55.94 1fda h ASN 71 Cb 0.09 -0.17 -0.02 0.00 0.05 0.00 0.00 38.32 38.28 1fda h ASN 71 CO -0.13 0.53 0.13 0.00 -1.65 0.00 0.00 177.43 176.31 1fda h ALA 72 N 1.33 0.56 -0.10 -0.83 0.00 -1.00 -1.86 119.26 117.36 1fda h ALA 72 Ca 0.31 -0.17 -0.04 0.00 0.00 0.00 0.00 54.91 55.01 1fda h ALA 72 Cb 0.05 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 17.67 1fda h ALA 72 CO -0.12 0.20 -0.10 0.93 0.00 0.00 0.00 179.25 180.16 1fda h GLU 73 N 0.55 0.24 0.00 0.00 4.39 -0.95 -3.26 114.58 115.54 1fda h GLU 73 Ca 0.14 -0.12 -0.08 0.00 0.34 0.00 0.00 59.36 59.63 1fda h GLU 73 Cb 0.26 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.90 1fda h GLU 73 CO -0.00 0.66 -0.38 -0.07 -1.16 0.00 0.00 179.01 178.05 1fda h LEU 74 N -0.17 0.00 -1.93 1.33 3.38 -1.03 -2.91 115.31 113.97 1fda h LEU 74 Ca 0.02 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.97 1fda h LEU 74 Cb 0.61 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.36 1fda h LEU 74 CO 0.02 0.38 -0.09 0.00 0.09 0.00 0.00 178.44 178.84 1fda h ALA 75 N 1.62 1.70 0.00 1.53 0.00 -1.38 0.83 119.26 123.57 1fda h ALA 75 Ca -0.00 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1fda h ALA 75 Cb 1.13 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.90 1fda h ALA 75 CO 0.05 0.11 0.00 0.93 0.00 0.00 0.00 179.25 180.34 1fda h GLU 76 N 0.00 0.00 0.00 0.00 4.39 -1.56 -3.35 114.58 114.06 1fda h GLU 76 Ca -0.00 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.70 1fda h GLU 76 Cb 0.17 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 28.82 1fda h GLU 76 CO 0.01 0.00 -1.11 1.33 -1.16 0.00 0.00 179.01 178.08 1fda n VAL 77 N -2.39 0.01 -3.24 3.13 0.24 0.13 -5.04 118.33 111.17 1fda n VAL 77 Ca 0.04 -0.06 -0.31 0.00 -2.04 0.00 0.00 64.34 61.97 1fda n VAL 77 Cb 0.36 0.39 -0.05 0.00 -1.47 0.00 0.00 33.84 33.07 1fda n VAL 77 CO 0.00 0.00 0.00 0.26 -2.14 0.00 0.00 176.83 174.95 1fda s TRP 78 N -2.17 3.42 0.44 6.34 0.51 -0.31 -5.07 118.94 122.11 1fda s TRP 78 Ca -0.01 0.97 -0.25 0.00 -2.12 0.00 0.00 56.10 54.70 1fda s TRP 78 Cb 0.02 -2.35 -0.08 0.00 -0.81 0.00 0.00 33.47 30.25 1fda s TRP 78 CO 0.10 0.15 1.27 -1.25 -0.51 0.00 0.00 176.95 176.71 1fda s PRO 79 N -3.11 3.80 0.30 4.98 0.04 -1.26 -4.66 135.00 135.09 1fda s PRO 79 Ca 0.50 2.06 -0.29 0.00 0.04 0.00 0.00 61.00 63.30 1fda s PRO 79 Cb -0.11 -2.59 -0.11 0.00 0.04 0.00 0.00 34.50 31.73 1fda s PRO 79 CO 0.23 -0.60 1.51 1.21 0.04 0.00 0.00 177.00 179.39 1fda s ASN 80 N -0.94 6.47 -0.16 6.66 3.04 -1.26 -0.31 114.94 128.43 1fda s ASN 80 Ca 0.61 2.88 0.01 0.00 0.04 0.00 0.00 52.86 56.39 1fda s ASN 80 Cb -0.36 -2.64 0.00 0.00 -1.54 0.00 0.00 41.25 36.72 1fda s ASN 80 CO 0.45 -0.82 -0.17 -0.51 -3.04 0.00 0.00 177.10 173.01 1fda s ILE 81 N -0.32 2.48 -0.54 -5.21 2.07 -0.65 -4.77 121.20 114.26 1fda s ILE 81 Ca 0.59 -0.82 0.06 0.00 -1.41 0.00 0.00 60.65 59.06 1fda s ILE 81 Cb -0.45 -2.04 0.01 0.00 0.13 0.00 0.00 42.46 40.10 1fda s ILE 81 CO 0.50 0.52 0.50 0.35 -1.91 0.00 0.00 174.94 174.90 1fda n THR 82 N 4.24 0.00 -4.71 4.00 -2.24 -1.26 -4.51 114.28 109.80 1fda n THR 82 Ca -0.20 -0.45 -0.24 0.00 -2.27 0.00 0.00 64.05 60.90 1fda n THR 82 Cb 0.51 1.07 -0.15 0.00 -2.10 0.00 0.00 70.33 69.67 1fda n THR 82 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 1fda s GLU 83 N -0.89 1.29 0.66 -0.78 2.02 -1.26 -4.76 118.70 114.98 1fda s GLU 83 Ca 0.05 -0.66 -0.17 0.00 0.02 0.00 0.00 54.97 54.21 1fda s GLU 83 Cb 0.05 -1.28 -0.02 0.00 0.10 0.00 0.00 34.13 32.98 1fda s GLU 83 CO 0.13 0.34 0.95 1.17 0.02 0.00 0.00 175.26 177.88 1fda n LYS 84 N 2.46 0.70 -2.48 1.61 4.81 -1.26 -4.99 118.16 119.00 1fda n LYS 84 Ca -0.15 0.29 -0.04 0.00 -0.87 0.00 0.00 58.31 57.53 1fda n LYS 84 Cb 0.54 -2.19 -0.02 0.00 0.02 0.00 0.00 35.03 33.39 1fda n LYS 84 CO 0.00 0.00 0.00 0.36 1.17 0.00 0.00 177.40 178.93 1fda n LYS 85 N -1.42 0.10 -2.61 1.64 2.85 -1.26 -5.11 118.16 112.34 1fda n LYS 85 Ca 0.13 -0.75 -0.34 0.00 -1.05 0.00 0.00 58.31 56.30 1fda n LYS 85 Cb 0.49 0.62 -0.04 0.00 -0.65 0.00 0.00 35.03 35.45 1fda n LYS 85 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 1fda s ASP 86 N -1.53 6.54 0.81 -5.58 1.11 -1.26 -4.75 116.67 112.01 1fda s ASP 86 Ca 0.09 1.89 -0.13 0.00 0.18 0.00 0.00 52.55 54.58 1fda s ASP 86 Cb 0.00 -2.56 0.07 0.00 1.07 0.00 0.00 42.92 41.50 1fda s ASP 86 CO 0.06 -0.64 1.07 -2.65 1.18 0.00 0.00 175.17 174.19 1fda n PRO 87 N -0.74 0.14 -1.27 8.23 -0.02 -1.26 -4.89 135.00 135.18 1fda n PRO 87 Ca 0.08 0.12 -0.35 0.00 -2.02 0.00 0.00 63.50 61.33 1fda n PRO 87 Cb 0.52 -2.33 0.11 0.00 -0.02 0.00 0.00 33.50 31.78 1fda n PRO 87 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 1fda n LEU 88 N -2.84 4.32 0.13 2.45 4.77 -0.92 -4.85 117.00 120.06 1fda n LEU 88 Ca 0.13 0.64 0.02 0.00 -0.03 0.00 0.00 56.01 56.77 1fda n LEU 88 Cb 0.51 -1.48 0.38 0.00 -2.33 0.00 0.00 43.42 40.49 1fda n LEU 88 CO 0.49 -1.72 0.84 1.55 -1.33 0.00 0.00 177.39 177.22 1fda h PRO 89 N -0.50 0.19 -0.40 3.23 0.13 -1.90 -1.55 132.00 131.20 1fda h PRO 89 Ca -0.47 -0.05 -0.07 0.00 -0.87 0.00 0.00 66.00 64.54 1fda h PRO 89 Cb 1.32 -0.02 -0.04 0.00 0.13 0.00 0.00 31.00 32.38 1fda h PRO 89 CO 0.47 0.39 0.04 -0.25 -0.23 0.00 0.00 178.00 178.42 1fda n ASP 90 N -4.23 4.03 -0.26 1.44 9.92 -1.26 -4.79 116.55 121.39 1fda n ASP 90 Ca -0.01 -3.17 0.15 0.00 -0.53 0.00 0.00 54.79 51.22 1fda n ASP 90 Cb 0.31 -0.61 0.43 0.00 -0.64 0.00 0.00 41.12 40.60 1fda n ASP 90 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1fda h ALA 91 N 2.04 1.97 0.00 2.24 0.00 -1.42 -1.22 119.26 122.87 1fda h ALA 91 Ca 0.09 0.02 -0.14 0.00 0.00 0.00 0.00 54.91 54.88 1fda h ALA 91 Cb 1.71 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 19.40 1fda h ALA 91 CO 0.38 -0.24 -0.68 0.93 0.00 0.00 0.00 179.25 179.64 1fda h GLU 92 N 0.58 0.00 -0.30 0.00 3.07 -1.86 -1.42 114.58 114.64 1fda h GLU 92 Ca 0.47 0.00 -0.07 0.00 -0.50 0.00 0.00 59.36 59.25 1fda h GLU 92 Cb 0.92 0.00 -0.02 0.00 -0.84 0.00 0.00 28.75 28.81 1fda h GLU 92 CO -0.21 0.68 -0.13 -0.44 -1.40 0.00 0.00 179.01 177.51 1fda h ASP 93 N 0.00 0.50 0.25 1.42 3.32 -1.61 -3.16 116.42 117.14 1fda h ASP 93 Ca -0.01 -0.13 0.00 0.00 0.02 0.00 0.00 57.03 56.91 1fda h ASP 93 Cb 1.31 -0.13 0.00 0.00 0.22 0.00 0.00 39.33 40.73 1fda h ASP 93 CO 0.09 0.66 -0.43 0.79 -1.72 0.00 0.00 179.24 178.63 1fda n TRP 94 N -4.20 0.00 -2.26 4.55 7.02 -1.00 -4.74 117.44 116.81 1fda n TRP 94 Ca 0.01 0.00 -0.43 0.00 -1.02 0.00 0.00 57.50 56.06 1fda n TRP 94 Cb 0.33 -0.13 -0.02 0.00 -2.42 0.00 0.00 31.31 29.07 1fda n TRP 94 CO 0.00 0.00 0.00 0.34 -2.02 0.00 0.00 177.69 176.01 1fda s ASP 95 N -2.68 6.44 0.00 -0.99 -1.08 -0.57 -2.30 116.67 115.49 1fda s ASP 95 Ca 0.18 1.29 0.00 0.00 -0.52 0.00 0.00 52.55 53.50 1fda s ASP 95 Cb 0.18 -2.54 0.00 0.00 -1.46 0.00 0.00 42.92 39.11 1fda s ASP 95 CO 0.61 -1.26 0.00 0.61 0.52 0.00 0.00 175.17 175.65 1fda n GLY 96 N 4.68 1.19 3.75 2.66 0.00 -1.26 -5.00 105.19 111.21 1fda n GLY 96 Ca 0.17 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.78 1fda n GLY 96 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1fda s VAL 97 N -2.25 3.04 0.38 1.61 1.01 -0.97 -5.01 120.40 118.20 1fda s VAL 97 Ca 0.00 0.95 -0.03 0.00 0.00 0.00 0.00 61.98 62.90 1fda s VAL 97 Cb 0.00 -3.61 -0.04 0.00 0.00 0.00 0.00 36.38 32.73 1fda s VAL 97 CO 0.00 0.19 0.63 -0.75 0.00 0.00 0.00 175.10 175.17 1fda s LYS 98 N -0.95 3.55 -0.66 2.72 2.36 -1.26 -4.55 119.74 120.95 1fda s LYS 98 Ca 0.52 -0.06 -0.01 0.00 -2.55 0.00 0.00 55.97 53.88 1fda s LYS 98 Cb -0.37 -2.56 0.00 0.00 -1.05 0.00 0.00 37.83 33.85 1fda s LYS 98 CO 0.44 0.05 0.08 0.41 1.55 0.00 0.00 175.35 177.88 1fda n GLY 99 N -1.70 0.10 0.08 5.54 0.00 -1.26 -4.93 105.19 103.01 1fda n GLY 99 Ca -0.02 -0.51 0.15 0.00 0.00 0.00 0.00 46.02 45.64 1fda n GLY 99 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1fda n LYS 100 N -1.85 0.84 0.12 1.61 5.02 -1.26 -3.74 118.16 118.89 1fda n LYS 100 Ca -0.08 -0.16 0.09 0.00 -2.02 0.00 0.00 58.31 56.14 1fda n LYS 100 Cb 0.56 -1.50 0.57 0.00 -0.02 0.00 0.00 35.03 34.65 1fda n LYS 100 CO 0.00 0.00 0.00 1.25 -0.52 0.00 0.00 177.40 178.13 1fda h LEU 101 N 0.39 0.17 -0.90 -0.35 5.85 -1.92 0.64 115.31 119.20 1fda h LEU 101 Ca 0.00 -0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.72 1fda h LEU 101 Cb 0.22 -0.04 0.00 0.00 0.37 0.00 0.00 40.66 41.21 1fda h LEU 101 CO 0.00 0.12 0.00 0.00 -0.34 0.00 0.00 178.44 178.22 1fda n GLN 102 N -4.49 0.16 -0.05 1.25 10.64 -1.25 -1.12 117.38 122.52 1fda n GLN 102 Ca 0.02 0.49 0.12 0.00 -1.83 0.00 0.00 57.00 55.80 1fda n GLN 102 Cb 0.18 -1.87 0.22 0.00 -0.86 0.00 0.00 30.24 27.92 1fda n GLN 102 CO 0.00 0.00 0.00 0.72 -1.83 0.00 0.00 177.06 175.95 1fda n HIS 103 N -2.18 0.12 -1.88 2.61 8.25 0.22 -5.00 115.22 117.36 1fda n HIS 103 Ca 0.01 -0.06 -0.41 0.00 -0.26 0.00 0.00 57.72 56.99 1fda n HIS 103 Cb 0.15 0.00 -0.02 0.00 1.12 0.00 0.00 29.99 31.24 1fda n HIS 103 CO 0.00 0.00 0.00 -1.17 0.64 0.00 0.00 176.34 175.81 1fda s LEU 104 N -1.86 4.36 -0.12 2.41 2.96 -0.28 -4.94 118.68 121.22 1fda s LEU 104 Ca 0.32 2.84 -0.01 0.00 -0.22 0.00 0.00 54.13 57.06 1fda s LEU 104 Cb 0.21 -3.63 -0.03 0.00 0.50 0.00 0.00 46.19 43.24 1fda s LEU 104 CO 0.31 -0.82 -0.06 -1.61 -1.32 0.00 0.00 176.35 172.85 1fda s GLU 105 N -0.54 3.26 0.00 1.98 2.02 -1.26 -5.11 118.70 119.05 1fda s GLU 105 Ca 0.61 -0.55 0.27 0.00 0.02 0.00 0.00 54.97 55.32 1fda s GLU 105 Cb -0.45 -2.75 1.59 0.00 0.10 0.00 0.00 34.13 32.62 1fda s GLU 105 CO 0.47 0.42 1.94 -2.13 0.02 0.00 0.00 175.26 175.98