#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1fd2 s PHE 2 N 0.00 3.12 -0.09 0.00 0.40 -1.26 -0.47 117.98 119.68 1fd2 s PHE 2 Ca 0.00 0.10 -0.05 0.00 -0.60 0.00 0.00 56.93 56.39 1fd2 s PHE 2 Cb 0.00 -2.36 0.04 0.00 0.51 0.00 0.00 43.02 41.21 1fd2 s PHE 2 CO 0.00 -0.42 0.20 0.08 0.70 0.00 0.00 175.22 175.79 1fd2 s VAL 3 N -2.54 -0.03 -0.17 -0.44 1.01 0.14 -4.73 120.40 113.64 1fd2 s VAL 3 Ca 0.50 0.13 -0.18 0.00 0.00 0.00 0.00 61.98 62.42 1fd2 s VAL 3 Cb -0.10 -0.31 -0.04 0.00 0.00 0.00 0.00 36.38 35.93 1fd2 s VAL 3 CO 0.37 0.05 0.51 -0.69 0.00 0.00 0.00 175.10 175.34 1fd2 s VAL 4 N 0.98 5.13 0.05 2.92 1.01 -1.26 -1.76 120.40 127.48 1fd2 s VAL 4 Ca -0.07 0.96 0.01 0.00 0.00 0.00 0.00 61.98 62.87 1fd2 s VAL 4 Cb -0.09 -3.84 0.01 0.00 0.00 0.00 0.00 36.38 32.46 1fd2 s VAL 4 CO -0.06 0.23 0.05 0.35 0.00 0.00 0.00 175.10 175.67 1fd2 n THR 5 N 4.23 0.00 -0.31 3.92 -2.24 0.32 -4.88 114.28 115.32 1fd2 n THR 5 Ca -0.05 -0.21 0.13 0.00 -2.27 0.00 0.00 64.05 61.65 1fd2 n THR 5 Cb 0.51 -0.55 0.28 0.00 -2.10 0.00 0.00 70.33 68.47 1fd2 n THR 5 CO 0.00 0.00 0.00 -0.78 -0.57 0.00 0.00 175.07 173.72 1fd2 h ASP 6 N 0.05 -0.23 0.35 3.42 1.82 -1.95 -2.67 116.42 117.22 1fd2 h ASP 6 Ca -0.03 0.23 0.00 0.00 -0.39 0.00 0.00 57.03 56.84 1fd2 h ASP 6 Cb 0.12 0.37 0.00 0.00 0.68 0.00 0.00 39.33 40.50 1fd2 h ASP 6 CO 0.05 -0.26 0.00 -1.13 -1.61 0.00 0.00 179.24 176.29 1fd2 h ASN 7 N 0.10 0.00 0.02 2.28 -1.24 -1.88 -1.58 115.58 113.27 1fd2 h ASN 7 Ca 0.56 0.00 -0.05 0.00 0.71 0.00 0.00 56.30 57.52 1fd2 h ASN 7 Cb 1.16 0.00 -0.01 0.00 0.73 0.00 0.00 38.32 40.20 1fd2 h ASN 7 CO -0.77 0.00 -0.14 0.00 -1.29 0.00 0.00 177.43 175.23 1fd2 s ILE 9 N -4.70 2.61 0.00 0.00 1.01 -0.60 -0.51 121.20 119.02 1fd2 s ILE 9 Ca -0.06 0.21 0.00 0.00 0.00 0.00 0.00 60.65 60.80 1fd2 s ILE 9 Cb 0.15 -3.13 0.00 0.00 0.01 0.00 0.00 42.46 39.49 1fd2 s ILE 9 CO 0.74 0.00 0.00 0.29 0.00 0.00 0.00 174.94 175.97 1fd2 n LYS 10 N 5.25 0.00 -0.04 2.79 4.76 -0.32 -4.75 118.16 125.84 1fd2 n LYS 10 Ca 0.17 0.00 -0.06 0.00 -2.87 0.00 0.00 58.31 55.55 1fd2 n LYS 10 Cb 0.38 -2.72 -0.02 0.00 -1.84 0.00 0.00 35.03 30.84 1fd2 n LYS 10 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1fd2 n LYS 12 N -4.07 -3.44 0.31 0.00 4.81 0.18 -2.79 118.16 113.16 1fd2 n LYS 12 Ca -0.09 0.48 0.18 0.00 -0.87 0.00 0.00 58.31 58.00 1fd2 n LYS 12 Cb 0.33 -4.66 0.99 0.00 0.02 0.00 0.00 35.03 31.72 1fd2 n LYS 12 CO 0.00 0.00 0.00 1.88 1.17 0.00 0.00 177.40 180.45 1fd2 h TYR 13 N -1.85 0.00 -1.04 5.64 0.05 -1.91 -3.35 116.97 114.51 1fd2 h TYR 13 Ca -0.63 0.00 -0.29 0.00 0.05 0.00 0.00 58.73 57.86 1fd2 h TYR 13 Cb 1.37 0.00 -0.12 0.00 1.01 0.00 0.00 36.73 38.99 1fd2 h TYR 13 CO 0.46 0.02 -0.26 0.25 -1.05 0.00 0.00 178.16 177.57 1fd2 n THR 14 N -3.50 0.00 -0.09 -2.88 -2.24 -1.26 -4.08 114.28 100.22 1fd2 n THR 14 Ca -0.03 0.00 -0.06 0.00 -2.27 0.00 0.00 64.05 61.70 1fd2 n THR 14 Cb 0.11 -1.46 0.13 0.00 -2.10 0.00 0.00 70.33 67.01 1fd2 n THR 14 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 1fd2 h ASP 15 N 0.00 0.75 -0.50 3.42 3.45 -1.89 -2.94 116.42 118.71 1fd2 h ASP 15 Ca -0.29 -0.23 0.14 0.00 0.43 0.00 0.00 57.03 57.09 1fd2 h ASP 15 Cb 1.04 -0.20 -0.02 0.00 -0.56 0.00 0.00 39.33 39.59 1fd2 h ASP 15 CO 0.43 0.89 0.45 0.00 -1.57 0.00 0.00 179.24 179.43 1fd2 h VAL 17 N 0.00 0.72 0.00 0.00 -1.51 -1.89 -3.25 116.25 110.31 1fd2 h VAL 17 Ca 0.24 -2.08 -0.01 0.00 -1.23 0.00 0.00 66.70 63.62 1fd2 h VAL 17 Cb 1.12 2.28 -0.00 0.00 -2.13 0.00 0.00 31.29 32.56 1fd2 h VAL 17 CO -0.00 0.41 -0.03 -0.08 -1.23 0.00 0.00 177.57 176.63 1fd2 h GLU 18 N 0.00 0.00 -0.01 5.19 4.57 -1.59 -1.11 114.58 121.64 1fd2 h GLU 18 Ca -0.04 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.14 1fd2 h GLU 18 Cb 1.41 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 30.00 1fd2 h GLU 18 CO 0.06 0.03 -0.28 1.33 -1.18 0.00 0.00 179.01 178.97 1fd2 n VAL 19 N -4.39 0.00 -2.19 0.32 0.24 -1.23 -4.99 118.33 106.10 1fd2 n VAL 19 Ca -0.03 -0.14 -0.42 0.00 -2.04 0.00 0.00 64.34 61.71 1fd2 n VAL 19 Cb 0.12 0.49 -0.03 0.00 -1.47 0.00 0.00 33.84 32.95 1fd2 n VAL 19 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1fd2 s ALA 20 N -2.49 3.58 0.11 2.33 0.00 -0.42 -4.82 121.76 120.05 1fd2 s ALA 20 Ca 0.24 1.00 0.03 0.00 0.00 0.00 0.00 51.96 53.22 1fd2 s ALA 20 Cb 0.19 -3.57 -0.20 0.00 0.00 0.00 0.00 23.12 19.54 1fd2 s ALA 20 CO 0.52 -0.78 1.25 -1.00 0.00 0.00 0.00 175.76 175.76 1fd2 h PRO 21 N 7.40 0.11 -5.35 0.00 0.13 -1.94 -3.46 132.00 128.89 1fd2 h PRO 21 Ca -0.40 -0.18 -0.66 0.00 -0.87 0.00 0.00 66.00 63.89 1fd2 h PRO 21 Cb 1.19 0.07 -0.13 0.00 0.13 0.00 0.00 31.00 32.26 1fd2 h PRO 21 CO 0.88 1.06 -0.53 0.14 -0.23 0.00 0.00 178.00 179.32 1fd2 s VAL 22 N -2.77 1.42 -1.16 1.56 -7.23 -1.26 -5.02 120.40 105.94 1fd2 s VAL 22 Ca -0.01 -1.98 -0.14 0.00 -1.81 0.00 0.00 61.98 58.04 1fd2 s VAL 22 Cb 0.09 -2.40 0.18 0.00 0.56 0.00 0.00 36.38 34.81 1fd2 s VAL 22 CO 0.84 0.00 1.35 1.51 -0.31 0.00 0.00 175.10 178.49 1fd2 s ASP 23 N -3.84 7.05 0.06 4.85 1.47 -1.26 -4.59 116.67 120.40 1fd2 s ASP 23 Ca 0.15 -2.96 0.22 0.00 1.18 0.00 0.00 52.55 51.14 1fd2 s ASP 23 Cb 0.04 -2.37 -0.10 0.00 -0.34 0.00 0.00 42.92 40.14 1fd2 s ASP 23 CO 0.08 -0.72 0.85 0.00 0.68 0.00 0.00 175.17 176.05 1fd2 s PHE 25 N -3.33 3.44 -0.06 0.00 0.40 -1.26 0.25 117.98 117.42 1fd2 s PHE 25 Ca -0.01 0.38 0.02 0.00 -0.60 0.00 0.00 56.93 56.73 1fd2 s PHE 25 Cb 0.13 -1.94 0.02 0.00 0.51 0.00 0.00 43.02 41.73 1fd2 s PHE 25 CO 0.84 0.57 -0.10 0.71 0.70 0.00 0.00 175.22 177.94 1fd2 s TYR 26 N -0.70 1.22 -0.10 0.36 2.02 -0.35 -0.21 117.35 119.58 1fd2 s TYR 26 Ca 0.13 -0.42 -0.16 0.00 -0.37 0.00 0.00 57.07 56.24 1fd2 s TYR 26 Cb -0.12 -0.93 -0.05 0.00 -0.40 0.00 0.00 41.96 40.47 1fd2 s TYR 26 CO 0.03 -0.24 0.42 -2.00 -1.57 0.00 0.00 175.55 172.18 1fd2 s GLU 27 N 0.72 4.24 0.44 -0.62 2.12 0.12 -1.62 118.70 124.10 1fd2 s GLU 27 Ca -0.14 0.36 0.07 0.00 0.36 0.00 0.00 54.97 55.63 1fd2 s GLU 27 Cb -0.15 -3.39 -0.02 0.00 0.26 0.00 0.00 34.13 30.83 1fd2 s GLU 27 CO 0.03 0.28 0.35 0.20 -0.54 0.00 0.00 175.26 175.58 1fd2 s GLY 28 N 0.24 2.21 0.23 -1.50 0.00 0.16 -4.01 107.32 104.65 1fd2 s GLY 28 Ca 0.23 -1.86 -0.08 0.00 0.00 0.00 0.00 44.72 43.01 1fd2 s GLY 28 CO 0.09 -1.78 1.67 -2.55 0.00 0.00 0.00 173.10 170.53 1fd2 h PRO 29 N 1.06 0.16 -0.00 2.90 0.11 -1.88 -3.33 132.00 131.03 1fd2 h PRO 29 Ca -0.41 -0.01 -0.16 0.00 0.11 0.00 0.00 66.00 65.54 1fd2 h PRO 29 Cb 1.27 -0.04 -0.34 0.00 0.11 0.00 0.00 31.00 32.01 1fd2 h PRO 29 CO 0.60 0.11 -0.97 0.27 -0.21 0.00 0.00 178.00 177.80 1fd2 n ASN 30 N -5.25 1.10 -3.56 -2.05 0.23 -1.26 -5.04 115.26 99.43 1fd2 n ASN 30 Ca 0.11 -2.26 -0.14 0.00 -0.53 0.00 0.00 54.58 51.77 1fd2 n ASN 30 Cb 0.40 -0.33 -0.06 0.00 -2.08 0.00 0.00 39.78 37.71 1fd2 n ASN 30 CO 0.00 0.00 0.00 0.12 -0.93 0.00 0.00 177.26 176.45 1fd2 s PHE 31 N -0.46 -0.51 0.28 -2.53 5.36 -1.25 -1.17 117.98 117.70 1fd2 s PHE 31 Ca 0.35 0.91 0.11 0.00 -0.96 0.00 0.00 56.93 57.33 1fd2 s PHE 31 Cb 0.39 0.42 -0.05 0.00 -0.34 0.00 0.00 43.02 43.44 1fd2 s PHE 31 CO -0.16 -0.45 -0.11 -0.51 -1.46 0.00 0.00 175.22 172.54 1fd2 s LEU 32 N -1.02 2.85 0.23 6.12 1.43 -1.26 -0.66 118.68 126.36 1fd2 s LEU 32 Ca -0.05 -0.88 0.03 0.00 -1.03 0.00 0.00 54.13 52.20 1fd2 s LEU 32 Cb -0.01 -1.35 -0.05 0.00 0.03 0.00 0.00 46.19 44.81 1fd2 s LEU 32 CO 0.05 0.01 0.02 0.68 0.23 0.00 0.00 176.35 177.34 1fd2 s VAL 33 N -2.44 0.86 -0.11 -1.59 -7.23 -0.64 -4.71 120.40 104.54 1fd2 s VAL 33 Ca 0.31 -2.01 0.03 0.00 -1.81 0.00 0.00 61.98 58.49 1fd2 s VAL 33 Cb -0.05 -2.36 -0.01 0.00 0.56 0.00 0.00 36.38 34.52 1fd2 s VAL 33 CO 0.17 -0.28 -0.20 -0.63 -0.31 0.00 0.00 175.10 173.85 1fd2 s ILE 34 N -3.54 2.42 -0.16 -0.62 1.01 -1.26 -1.22 121.20 117.83 1fd2 s ILE 34 Ca 0.29 -0.89 -0.29 0.00 0.00 0.00 0.00 60.65 59.76 1fd2 s ILE 34 Cb 0.06 -1.96 -0.02 0.00 0.01 0.00 0.00 42.46 40.55 1fd2 s ILE 34 CO 0.09 0.55 1.34 -2.28 0.00 0.00 0.00 174.94 174.64 1fd2 s HIS 35 N 0.33 2.66 0.35 3.97 5.65 0.14 -4.41 115.29 123.98 1fd2 s HIS 35 Ca -0.16 0.84 0.09 0.00 0.25 0.00 0.00 55.06 56.08 1fd2 s HIS 35 Cb -0.17 -3.61 0.65 0.00 -1.18 0.00 0.00 32.58 28.26 1fd2 s HIS 35 CO 0.08 -2.11 1.82 -1.00 -0.65 0.00 0.00 174.74 172.88 1fd2 h PRO 36 N 8.57 0.22 0.00 2.88 0.13 -1.89 -0.88 132.00 141.04 1fd2 h PRO 36 Ca -0.29 -0.07 -0.07 0.00 -0.87 0.00 0.00 66.00 64.70 1fd2 h PRO 36 Cb 1.12 -0.02 -0.01 0.00 0.13 0.00 0.00 31.00 32.22 1fd2 h PRO 36 CO 0.97 0.47 -0.35 -0.44 -0.23 0.00 0.00 178.00 178.42 1fd2 h ASP 37 N 0.20 0.00 0.20 1.44 3.32 -1.98 -3.34 116.42 116.25 1fd2 h ASP 37 Ca 0.03 0.00 -0.27 0.00 0.02 0.00 0.00 57.03 56.81 1fd2 h ASP 37 Cb 0.57 0.00 0.03 0.00 0.22 0.00 0.00 39.33 40.15 1fd2 h ASP 37 CO 0.04 0.35 -1.22 -0.33 -1.72 0.00 0.00 179.24 176.37 1fd2 h GLU 38 N 0.00 0.42 -6.24 3.56 4.39 -1.52 -3.47 114.58 111.72 1fd2 h GLU 38 Ca -0.00 -0.72 -0.67 0.00 0.34 0.00 0.00 59.36 58.31 1fd2 h GLU 38 Cb 0.85 0.27 0.02 0.00 -0.10 0.00 0.00 28.75 29.79 1fd2 h GLU 38 CO 0.05 1.34 0.92 0.00 -1.16 0.00 0.00 179.01 180.15 1fd2 n ILE 40 N 4.46 1.49 -4.10 0.00 -5.35 -1.26 -4.76 119.36 109.84 1fd2 n ILE 40 Ca 0.23 -0.92 -0.34 0.00 -0.27 0.00 0.00 62.75 61.45 1fd2 n ILE 40 Cb 0.21 -0.02 -0.03 0.00 -1.74 0.00 0.00 39.64 38.06 1fd2 n ILE 40 CO 0.00 0.00 0.00 0.47 -1.76 0.00 0.00 176.55 175.26 1fd2 n ASP 41 N 0.76 -3.27 0.26 7.28 9.92 -1.26 -4.87 116.55 125.37 1fd2 n ASP 41 Ca 0.20 -0.91 0.14 0.00 -0.53 0.00 0.00 54.79 53.68 1fd2 n ASP 41 Cb 0.75 -2.69 0.67 0.00 -0.64 0.00 0.00 41.12 39.21 1fd2 n ASP 41 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1fd2 n ALA 43 N -2.21 0.00 -0.13 0.00 0.00 -1.26 -4.88 120.51 112.03 1fd2 n ALA 43 Ca -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 53.44 53.38 1fd2 n ALA 43 Cb 0.30 -0.90 0.13 0.00 0.00 0.00 0.00 19.45 18.98 1fd2 n ALA 43 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 1fd2 h LEU 44 N 0.00 0.82 -0.92 0.00 4.07 -1.91 -3.27 115.31 114.11 1fd2 h LEU 44 Ca 0.00 -0.21 -0.03 0.00 0.08 0.00 0.00 57.88 57.73 1fd2 h LEU 44 Cb 0.52 -0.22 -0.04 0.00 1.08 0.00 0.00 40.66 42.00 1fd2 h LEU 44 CO 0.00 0.89 0.42 0.00 -1.08 0.00 0.00 178.44 178.67 1fd2 h GLU 46 N 1.19 -0.08 0.00 0.00 4.81 -1.89 -1.47 114.58 117.14 1fd2 h GLU 46 Ca 0.29 0.01 -0.04 0.00 -0.13 0.00 0.00 59.36 59.49 1fd2 h GLU 46 Cb 0.09 0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.48 1fd2 h GLU 46 CO -0.04 -0.05 -0.17 -1.00 -0.73 0.00 0.00 179.01 177.02 1fd2 h PRO 47 N -0.08 0.00 -0.31 0.92 0.13 -1.78 -3.13 132.00 127.75 1fd2 h PRO 47 Ca 0.14 0.00 -0.07 0.00 -0.87 0.00 0.00 66.00 65.20 1fd2 h PRO 47 Cb 0.30 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.41 1fd2 h PRO 47 CO -0.33 0.17 -0.12 0.93 -0.23 0.00 0.00 178.00 178.42 1fd2 h GLU 48 N 0.00 0.54 -6.19 0.86 4.39 -1.42 -3.44 114.58 109.32 1fd2 h GLU 48 Ca -0.00 -0.16 -0.56 0.00 0.34 0.00 0.00 59.36 58.98 1fd2 h GLU 48 Cb 0.36 -0.06 0.00 0.00 -0.10 0.00 0.00 28.75 28.96 1fd2 h GLU 48 CO 0.02 0.65 1.32 0.00 -1.16 0.00 0.00 179.01 179.85 1fd2 h PRO 50 N 12.43 0.42 0.00 0.00 0.11 -1.91 -0.72 132.00 142.33 1fd2 h PRO 50 Ca -0.43 -0.10 0.00 0.00 0.11 0.00 0.00 66.00 65.58 1fd2 h PRO 50 Cb 1.22 -0.06 0.00 0.00 0.11 0.00 0.00 31.00 32.28 1fd2 h PRO 50 CO 0.96 0.51 0.00 0.00 -0.21 0.00 0.00 178.00 179.26 1fd2 n ALA 51 N -2.48 2.51 -3.91 -0.75 0.00 -1.26 -4.90 120.51 109.72 1fd2 n ALA 51 Ca 0.00 -0.15 -0.31 0.00 0.00 0.00 0.00 53.44 52.98 1fd2 n ALA 51 Cb 0.27 -1.40 -0.04 0.00 0.00 0.00 0.00 19.45 18.29 1fd2 n ALA 51 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 1fd2 n GLN 52 N -0.94 -2.35 0.22 0.00 3.00 -0.28 -4.84 117.38 112.20 1fd2 n GLN 52 Ca 0.18 0.27 0.12 0.00 -0.01 0.00 0.00 57.00 57.56 1fd2 n GLN 52 Cb 0.08 -4.91 0.19 0.00 0.00 0.00 0.00 30.24 25.60 1fd2 n GLN 52 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1fd2 h ALA 53 N 0.92 1.00 -2.87 -1.58 0.00 -1.91 -3.46 119.26 111.36 1fd2 h ALA 53 Ca -0.48 0.00 -0.61 0.00 0.00 0.00 0.00 54.91 53.83 1fd2 h ALA 53 Cb 1.31 0.00 -0.08 0.00 0.00 0.00 0.00 17.79 19.03 1fd2 h ALA 53 CO 0.66 0.00 -0.28 0.42 0.00 0.00 0.00 179.25 180.05 1fd2 s ILE 54 N -3.22 5.22 0.04 0.00 1.01 -1.26 -0.52 121.20 122.47 1fd2 s ILE 54 Ca 0.07 0.65 0.01 0.00 0.00 0.00 0.00 60.65 61.38 1fd2 s ILE 54 Cb 0.05 -3.65 -0.03 0.00 0.01 0.00 0.00 42.46 38.85 1fd2 s ILE 54 CO 0.66 0.48 -0.06 -0.36 0.00 0.00 0.00 174.94 175.66 1fd2 s PHE 55 N -0.24 0.56 0.33 3.97 0.40 -0.72 -4.86 117.98 117.42 1fd2 s PHE 55 Ca 0.20 -0.58 -0.29 0.00 -0.60 0.00 0.00 56.93 55.65 1fd2 s PHE 55 Cb -0.14 -0.35 -0.11 0.00 0.51 0.00 0.00 43.02 42.93 1fd2 s PHE 55 CO 0.08 -0.14 1.54 0.45 0.70 0.00 0.00 175.22 177.85 1fd2 s SER 56 N -1.77 6.37 0.30 1.36 0.15 -1.26 0.27 113.70 119.11 1fd2 s SER 56 Ca -0.09 2.99 -0.01 0.00 0.70 0.00 0.00 55.95 59.54 1fd2 s SER 56 Cb -0.07 -2.65 0.66 0.00 -1.71 0.00 0.00 66.02 62.25 1fd2 s SER 56 CO -0.01 -0.89 1.57 -0.33 1.20 0.00 0.00 173.24 174.78 1fd2 h GLU 57 N 4.05 0.01 -0.02 5.44 5.08 -1.08 0.37 114.58 128.44 1fd2 h GLU 57 Ca -0.49 -0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.88 1fd2 h GLU 57 Cb 1.23 -0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.48 1fd2 h GLU 57 CO 0.73 0.00 0.08 0.38 -1.00 0.00 0.00 179.01 179.20 1fd2 h ASP 58 N 0.01 0.00 -0.19 1.42 2.03 -1.91 -2.01 116.42 115.76 1fd2 h ASP 58 Ca 0.56 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.86 1fd2 h ASP 58 Cb 1.08 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.58 1fd2 h ASP 58 CO -0.95 0.00 0.00 -0.62 -1.03 0.00 0.00 179.24 176.64 1fd2 n GLU 59 N -3.19 2.36 -1.89 4.15 1.02 0.08 -5.02 120.64 118.16 1fd2 n GLU 59 Ca -0.02 -1.69 -0.41 0.00 -0.02 0.00 0.00 57.16 55.01 1fd2 n GLU 59 Cb 0.15 -1.17 -0.02 0.00 -0.02 0.00 0.00 31.44 30.38 1fd2 n GLU 59 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 1fd2 s VAL 60 N -0.93 2.34 0.71 2.62 1.01 -0.76 -4.78 120.40 120.62 1fd2 s VAL 60 Ca 0.14 0.29 -0.16 0.00 0.00 0.00 0.00 61.98 62.25 1fd2 s VAL 60 Cb 0.08 -3.19 -0.02 0.00 0.00 0.00 0.00 36.38 33.26 1fd2 s VAL 60 CO 0.10 0.05 0.79 -2.65 0.00 0.00 0.00 175.10 173.39 1fd2 n PRO 61 N 2.21 0.44 -0.11 2.72 -0.02 -1.26 -4.84 135.00 134.14 1fd2 n PRO 61 Ca 0.07 0.20 -0.08 0.00 -2.02 0.00 0.00 63.50 61.67 1fd2 n PRO 61 Cb 0.39 -2.06 -0.00 0.00 -0.02 0.00 0.00 33.50 31.81 1fd2 n PRO 61 CO 0.00 0.00 0.00 1.49 1.98 0.00 0.00 175.50 178.97 1fd2 h GLU 62 N -0.26 0.45 0.00 -0.52 4.22 -2.02 -0.23 114.58 116.23 1fd2 h GLU 62 Ca -0.47 -0.03 0.00 0.00 0.08 0.00 0.00 59.36 58.95 1fd2 h GLU 62 Cb 1.34 -0.10 0.00 0.00 0.50 0.00 0.00 28.75 30.49 1fd2 h GLU 62 CO 0.45 0.30 0.00 -0.40 -2.18 0.00 0.00 179.01 177.18 1fd2 n ASP 63 N -4.86 0.00 -0.60 1.04 5.75 -1.26 -2.71 116.55 113.91 1fd2 n ASP 63 Ca -0.00 0.35 0.09 0.00 -0.01 0.00 0.00 54.79 55.22 1fd2 n ASP 63 Cb 0.03 -0.41 0.21 0.00 -1.03 0.00 0.00 41.12 39.92 1fd2 n ASP 63 CO 0.00 0.00 0.00 0.23 -0.11 0.00 0.00 177.20 177.32 1fd2 n MET 64 N -1.41 2.40 0.17 0.11 2.81 -0.11 -4.73 117.12 116.36 1fd2 n MET 64 Ca 0.04 -2.69 0.05 0.00 -1.81 0.00 0.00 57.70 53.29 1fd2 n MET 64 Cb 0.11 -1.69 0.51 0.00 -0.71 0.00 0.00 33.22 31.44 1fd2 n MET 64 CO 0.00 0.00 0.00 1.96 1.51 0.00 0.00 175.97 179.44 1fd2 h GLN 65 N 1.19 0.15 -0.26 0.03 1.08 -1.38 -0.14 115.11 115.78 1fd2 h GLN 65 Ca 0.00 -0.02 0.08 0.00 -1.45 0.00 0.00 58.65 57.26 1fd2 h GLN 65 Cb 1.25 -0.03 -0.01 0.00 -0.05 0.00 0.00 27.48 28.64 1fd2 h GLN 65 CO 0.14 0.19 0.26 1.05 -0.95 0.00 0.00 178.83 179.51 1fd2 h GLU 66 N 0.15 0.00 0.00 1.46 9.09 -1.86 -2.16 114.58 121.25 1fd2 h GLU 66 Ca 0.04 0.00 -0.01 0.00 0.05 0.00 0.00 59.36 59.44 1fd2 h GLU 66 Cb 0.15 0.00 -0.00 0.00 -1.65 0.00 0.00 28.75 27.24 1fd2 h GLU 66 CO 0.00 0.00 -0.04 0.74 0.05 0.00 0.00 179.01 179.76 1fd2 h PHE 67 N 0.00 0.00 0.50 2.06 0.04 -1.37 -1.61 116.94 116.57 1fd2 h PHE 67 Ca 0.12 0.00 -0.02 0.00 2.80 0.00 0.00 57.97 60.87 1fd2 h PHE 67 Cb 0.64 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.80 1fd2 h PHE 67 CO 0.00 0.04 -0.24 0.82 -0.60 0.00 0.00 178.31 178.33 1fd2 h ILE 68 N 0.00 0.40 -0.49 -0.55 2.04 -1.57 -0.61 117.51 116.73 1fd2 h ILE 68 Ca -0.00 -0.38 0.01 0.00 1.00 0.00 0.00 64.86 65.50 1fd2 h ILE 68 Cb 0.43 0.54 -0.03 0.00 -0.74 0.00 0.00 36.82 37.02 1fd2 h ILE 68 CO 0.01 0.05 0.31 -0.61 0.00 0.00 0.00 178.15 177.91 1fd2 h GLN 69 N -0.94 0.61 -0.63 2.37 4.15 -1.68 -2.76 115.11 116.23 1fd2 h GLN 69 Ca -0.07 -0.04 0.10 0.00 0.77 0.00 0.00 58.65 59.42 1fd2 h GLN 69 Cb 0.61 -0.14 -0.08 0.00 0.21 0.00 0.00 27.48 28.08 1fd2 h GLN 69 CO 0.11 0.40 0.23 1.25 -1.93 0.00 0.00 178.83 178.90 1fd2 h LEU 70 N 0.62 0.22 -0.47 -2.39 6.46 -1.09 0.12 115.31 118.80 1fd2 h LEU 70 Ca 0.19 0.08 -0.04 0.00 -0.12 0.00 0.00 57.88 57.99 1fd2 h LEU 70 Cb -0.03 0.07 -0.02 0.00 -0.73 0.00 0.00 40.66 39.95 1fd2 h LEU 70 CO -0.07 0.13 0.13 0.78 -0.62 0.00 0.00 178.44 178.79 1fd2 h ASN 71 N 0.41 0.69 -0.02 1.25 -0.26 -1.00 0.16 115.58 116.81 1fd2 h ASN 71 Ca 0.32 -0.22 0.00 0.00 -0.56 0.00 0.00 56.30 55.85 1fd2 h ASN 71 Cb 0.41 -0.18 -0.00 0.00 -1.06 0.00 0.00 38.32 37.49 1fd2 h ASN 71 CO -0.32 0.73 -0.00 0.00 -1.06 0.00 0.00 177.43 176.77 1fd2 h ALA 72 N 0.99 0.02 0.07 -0.83 0.00 -1.13 -1.16 119.26 117.22 1fd2 h ALA 72 Ca 0.15 0.01 -0.25 0.00 0.00 0.00 0.00 54.91 54.82 1fd2 h ALA 72 Cb 0.29 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.09 1fd2 h ALA 72 CO -0.00 -0.49 -1.14 1.05 0.00 0.00 0.00 179.25 178.66 1fd2 h GLU 73 N 0.00 0.15 0.00 0.00 4.11 -0.89 -3.24 114.58 114.72 1fd2 h GLU 73 Ca 0.01 -0.26 -0.04 0.00 0.07 0.00 0.00 59.36 59.14 1fd2 h GLU 73 Cb 0.01 0.10 -0.01 0.00 0.50 0.00 0.00 28.75 29.35 1fd2 h GLU 73 CO -0.02 1.12 -0.20 -0.07 0.07 0.00 0.00 179.01 179.91 1fd2 h LEU 74 N 0.04 0.00 -0.90 3.06 3.38 -0.65 -2.59 115.31 117.65 1fd2 h LEU 74 Ca -0.08 0.00 -0.11 0.00 0.09 0.00 0.00 57.88 57.78 1fd2 h LEU 74 Cb 1.88 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 42.62 1fd2 h LEU 74 CO 0.17 0.20 -0.51 0.00 0.09 0.00 0.00 178.44 178.39 1fd2 h ALA 75 N 1.80 1.04 0.00 1.53 0.00 -1.25 -0.83 119.26 121.55 1fd2 h ALA 75 Ca -0.00 -0.46 0.00 0.00 0.00 0.00 0.00 54.91 54.44 1fd2 h ALA 75 Cb 0.44 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.15 1fd2 h ALA 75 CO 0.03 0.64 0.00 0.39 0.00 0.00 0.00 179.25 180.30 1fd2 n GLU 76 N -3.77 0.12 0.00 0.00 -0.58 -0.97 -3.82 120.64 111.62 1fd2 n GLU 76 Ca -0.01 0.42 0.00 0.00 -0.42 0.00 0.00 57.16 57.15 1fd2 n GLU 76 Cb 0.55 -1.76 0.00 0.00 -0.57 0.00 0.00 31.44 29.66 1fd2 n GLU 76 CO 0.00 0.00 0.00 1.33 -0.48 0.00 0.00 177.13 177.98 1fd2 n VAL 77 N -1.98 0.00 -3.51 2.62 0.24 -0.50 -5.03 118.33 110.17 1fd2 n VAL 77 Ca 0.02 -0.24 -0.25 0.00 -2.04 0.00 0.00 64.34 61.83 1fd2 n VAL 77 Cb 0.16 0.74 -0.02 0.00 -1.47 0.00 0.00 33.84 33.25 1fd2 n VAL 77 CO 0.00 0.00 0.00 0.26 -2.14 0.00 0.00 176.83 174.95 1fd2 s TRP 78 N -1.47 3.49 0.60 6.34 0.51 -0.44 -5.09 118.94 122.89 1fd2 s TRP 78 Ca 0.00 0.33 -0.17 0.00 -2.12 0.00 0.00 56.10 54.15 1fd2 s TRP 78 Cb 0.00 -1.87 -0.03 0.00 -0.81 0.00 0.00 33.47 30.76 1fd2 s TRP 78 CO 0.00 0.22 1.09 -1.25 -0.51 0.00 0.00 176.95 176.50 1fd2 s PRO 79 N -4.00 3.16 0.23 4.98 0.04 -1.26 -4.77 135.00 133.38 1fd2 s PRO 79 Ca 0.39 1.39 -0.30 0.00 0.04 0.00 0.00 61.00 62.52 1fd2 s PRO 79 Cb -0.10 -2.00 -0.09 0.00 0.04 0.00 0.00 34.50 32.35 1fd2 s PRO 79 CO 0.33 -0.97 1.29 1.21 0.04 0.00 0.00 177.00 178.91 1fd2 s ASN 80 N -2.40 6.90 -0.07 6.66 3.84 -1.26 0.14 114.94 128.75 1fd2 s ASN 80 Ca 0.67 2.45 0.03 0.00 0.21 0.00 0.00 52.86 56.22 1fd2 s ASN 80 Cb -0.20 -2.62 -0.02 0.00 -0.55 0.00 0.00 41.25 37.86 1fd2 s ASN 80 CO 0.35 -0.50 -0.16 -0.51 -2.79 0.00 0.00 177.10 173.50 1fd2 s ILE 81 N -0.24 2.90 0.00 -5.21 2.07 0.71 -4.70 121.20 116.72 1fd2 s ILE 81 Ca 0.54 -0.77 0.00 0.00 -1.41 0.00 0.00 60.65 59.02 1fd2 s ILE 81 Cb -0.37 -2.14 0.00 0.00 0.13 0.00 0.00 42.46 40.08 1fd2 s ILE 81 CO 0.41 0.57 0.00 0.41 -1.91 0.00 0.00 174.94 174.42 1fd2 n THR 82 N 2.70 0.00 -5.09 4.00 -1.04 -1.26 -4.38 114.28 109.22 1fd2 n THR 82 Ca -0.17 -0.10 -0.32 0.00 -2.04 0.00 0.00 64.05 61.41 1fd2 n THR 82 Cb 0.52 0.56 -0.15 0.00 -1.82 0.00 0.00 70.33 69.44 1fd2 n THR 82 CO 0.00 0.00 0.00 -0.70 -0.64 0.00 0.00 175.07 173.73 1fd2 s GLU 83 N -0.83 2.41 0.75 -2.82 2.12 -1.26 -4.67 118.70 114.39 1fd2 s GLU 83 Ca 0.00 -0.81 -0.14 0.00 0.36 0.00 0.00 54.97 54.38 1fd2 s GLU 83 Cb 0.00 -2.24 0.05 0.00 0.26 0.00 0.00 34.13 32.20 1fd2 s GLU 83 CO 0.00 0.55 1.18 0.21 -0.54 0.00 0.00 175.26 176.66 1fd2 s LYS 84 N -0.56 2.06 0.33 4.30 2.36 -1.26 -4.97 119.74 122.00 1fd2 s LYS 84 Ca 0.08 1.67 0.03 0.00 -2.55 0.00 0.00 55.97 55.20 1fd2 s LYS 84 Cb -0.11 -1.83 -0.02 0.00 -1.05 0.00 0.00 37.83 34.82 1fd2 s LYS 84 CO 0.01 -1.87 0.36 -1.59 1.55 0.00 0.00 175.35 173.80 1fd2 s LYS 85 N -4.07 1.81 0.76 4.03 -2.85 -1.26 -5.09 119.74 113.06 1fd2 s LYS 85 Ca 0.72 -1.90 -0.12 0.00 -1.00 0.00 0.00 55.97 53.67 1fd2 s LYS 85 Cb -0.27 0.37 0.05 0.00 -2.06 0.00 0.00 37.83 35.93 1fd2 s LYS 85 CO 0.47 -0.70 1.12 -0.51 0.10 0.00 0.00 175.35 175.82 1fd2 s ASP 86 N -3.31 4.37 0.98 0.03 1.01 -1.26 -4.76 116.67 113.73 1fd2 s ASP 86 Ca 0.36 1.98 -0.12 0.00 0.71 0.00 0.00 52.55 55.48 1fd2 s ASP 86 Cb 0.01 -2.54 0.18 0.00 1.01 0.00 0.00 42.92 41.58 1fd2 s ASP 86 CO 0.24 -2.13 1.08 -2.84 0.21 0.00 0.00 175.17 171.74 1fd2 s PRO 87 N -4.57 0.57 0.88 8.23 0.02 -1.26 -4.85 135.00 134.03 1fd2 s PRO 87 Ca 0.65 0.94 -0.11 0.00 0.02 0.00 0.00 61.00 62.49 1fd2 s PRO 87 Cb -0.20 -1.72 0.12 0.00 0.02 0.00 0.00 34.50 32.72 1fd2 s PRO 87 CO 0.52 -2.74 1.15 1.28 -0.33 0.00 0.00 177.00 176.87 1fd2 n LEU 88 N -4.24 3.66 -0.03 -5.54 4.77 -1.12 -4.97 117.00 109.53 1fd2 n LEU 88 Ca 0.07 0.48 -0.10 0.00 -0.03 0.00 0.00 56.01 56.43 1fd2 n LEU 88 Cb 0.55 -1.48 -0.03 0.00 -2.33 0.00 0.00 43.42 40.12 1fd2 n LEU 88 CO 0.55 -2.02 0.65 -0.65 -1.33 0.00 0.00 177.39 174.59 1fd2 h PRO 89 N -1.51 -0.34 -0.73 3.23 0.11 -1.91 -3.01 132.00 127.85 1fd2 h PRO 89 Ca -0.44 0.02 -0.03 0.00 0.11 0.00 0.00 66.00 65.66 1fd2 h PRO 89 Cb 1.28 0.08 -0.02 0.00 0.11 0.00 0.00 31.00 32.45 1fd2 h PRO 89 CO 0.43 -0.23 0.03 -3.47 -0.21 0.00 0.00 178.00 174.56 1fd2 n ASP 90 N -5.41 4.27 -0.33 -2.05 2.03 -1.26 -4.66 116.55 109.15 1fd2 n ASP 90 Ca -0.02 -2.69 -0.01 0.00 0.52 0.00 0.00 54.79 52.60 1fd2 n ASP 90 Cb 0.32 -0.64 0.05 0.00 -0.72 0.00 0.00 41.12 40.14 1fd2 n ASP 90 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1fd2 h ALA 91 N 3.26 0.23 -0.01 -1.67 0.00 -1.66 0.48 119.26 119.88 1fd2 h ALA 91 Ca 0.03 0.27 -0.05 0.00 0.00 0.00 0.00 54.91 55.16 1fd2 h ALA 91 Cb 1.60 0.88 -0.01 0.00 0.00 0.00 0.00 17.79 20.26 1fd2 h ALA 91 CO 0.38 -0.57 -0.23 1.05 0.00 0.00 0.00 179.25 179.87 1fd2 h GLU 92 N -0.04 0.02 -0.29 0.00 9.09 -1.87 -1.71 114.58 119.78 1fd2 h GLU 92 Ca 0.35 -0.00 -0.12 0.00 0.05 0.00 0.00 59.36 59.63 1fd2 h GLU 92 Cb 0.61 -0.00 -0.01 0.00 -1.65 0.00 0.00 28.75 27.69 1fd2 h GLU 92 CO -0.91 0.25 -0.31 -0.44 0.05 0.00 0.00 179.01 177.66 1fd2 h ASP 93 N 0.02 0.62 0.40 3.06 3.45 -0.45 -3.16 116.42 120.36 1fd2 h ASP 93 Ca 0.00 -0.24 0.00 0.00 0.43 0.00 0.00 57.03 57.22 1fd2 h ASP 93 Cb 0.43 -0.17 0.00 0.00 -0.56 0.00 0.00 39.33 39.03 1fd2 h ASP 93 CO 0.03 0.89 -0.30 0.79 -1.57 0.00 0.00 179.24 179.08 1fd2 n TRP 94 N -4.08 0.00 -2.04 4.55 7.02 -0.41 -4.78 117.44 117.70 1fd2 n TRP 94 Ca -0.01 0.00 -0.42 0.00 -1.02 0.00 0.00 57.50 56.05 1fd2 n TRP 94 Cb 0.46 -0.20 -0.03 0.00 -2.42 0.00 0.00 31.31 29.13 1fd2 n TRP 94 CO 0.00 0.00 0.00 0.34 -2.02 0.00 0.00 177.69 176.01 1fd2 s ASP 95 N -2.70 6.64 0.00 -0.99 2.15 -0.72 -2.60 116.67 118.45 1fd2 s ASP 95 Ca 0.20 2.13 0.00 0.00 0.43 0.00 0.00 52.55 55.31 1fd2 s ASP 95 Cb 0.19 -2.53 0.00 0.00 -0.30 0.00 0.00 42.92 40.27 1fd2 s ASP 95 CO 0.58 -0.97 0.00 0.61 -0.17 0.00 0.00 175.17 175.22 1fd2 n GLY 96 N 4.18 0.86 3.75 2.66 0.00 -1.26 -5.03 105.19 110.35 1fd2 n GLY 96 Ca 0.17 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.79 1fd2 n GLY 96 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1fd2 s VAL 97 N -2.39 3.22 0.44 1.61 1.01 -1.07 -5.04 120.40 118.17 1fd2 s VAL 97 Ca 0.00 1.12 0.07 0.00 0.00 0.00 0.00 61.98 63.17 1fd2 s VAL 97 Cb 0.00 -3.71 0.01 0.00 0.00 0.00 0.00 36.38 32.68 1fd2 s VAL 97 CO 0.00 0.22 0.60 -0.54 0.00 0.00 0.00 175.10 175.39 1fd2 s LYS 98 N -0.93 2.78 -0.47 2.72 -0.14 -1.26 -4.50 119.74 117.94 1fd2 s LYS 98 Ca 0.51 -1.17 0.00 0.00 -1.36 0.00 0.00 55.97 53.95 1fd2 s LYS 98 Cb -0.35 -2.72 0.00 0.00 -1.68 0.00 0.00 37.83 33.08 1fd2 s LYS 98 CO 0.43 -0.34 0.00 0.41 -0.76 0.00 0.00 175.35 175.08 1fd2 n GLY 99 N -1.93 0.72 0.05 -3.33 0.00 -1.26 -4.96 105.19 94.48 1fd2 n GLY 99 Ca 0.08 -0.79 0.09 0.00 0.00 0.00 0.00 46.02 45.40 1fd2 n GLY 99 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1fd2 n LYS 100 N -2.81 0.08 0.28 1.61 5.02 -1.26 -2.74 118.16 118.33 1fd2 n LYS 100 Ca -0.04 0.31 0.12 0.00 -2.02 0.00 0.00 58.31 56.68 1fd2 n LYS 100 Cb 0.15 -1.65 0.78 0.00 -0.02 0.00 0.00 35.03 34.30 1fd2 n LYS 100 CO 0.00 0.00 0.00 1.25 -0.52 0.00 0.00 177.40 178.13 1fd2 h LEU 101 N 0.00 0.00 -2.34 -0.35 5.85 -1.93 0.47 115.31 117.01 1fd2 h LEU 101 Ca 0.00 0.00 0.02 0.00 0.84 0.00 0.00 57.88 58.74 1fd2 h LEU 101 Cb 0.31 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.34 1fd2 h LEU 101 CO 0.00 0.05 0.07 0.06 -0.34 0.00 0.00 178.44 178.29 1fd2 h GLN 102 N 0.00 0.00 -0.52 1.25 3.07 -1.94 -1.70 115.11 115.27 1fd2 h GLN 102 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.74 1fd2 h GLN 102 Cb 0.12 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.68 1fd2 h GLN 102 CO 0.01 0.00 0.00 0.72 0.09 0.00 0.00 178.83 179.65 1fd2 n HIS 103 N -3.91 0.69 -1.99 0.06 8.25 0.16 -4.97 115.22 113.52 1fd2 n HIS 103 Ca -0.01 -0.34 -0.42 0.00 -0.26 0.00 0.00 57.72 56.69 1fd2 n HIS 103 Cb 0.17 0.00 -0.03 0.00 1.12 0.00 0.00 29.99 31.25 1fd2 n HIS 103 CO 0.00 0.00 0.00 -1.17 0.64 0.00 0.00 176.34 175.81 1fd2 s LEU 104 N -1.18 4.38 -0.14 2.41 2.96 -0.64 -4.94 118.68 121.52 1fd2 s LEU 104 Ca 0.40 2.62 -0.02 0.00 -0.22 0.00 0.00 54.13 56.91 1fd2 s LEU 104 Cb 0.21 -3.61 -0.03 0.00 0.50 0.00 0.00 46.19 43.27 1fd2 s LEU 104 CO 0.29 -0.76 -0.06 -1.61 -1.32 0.00 0.00 176.35 172.90 1fd2 s GLU 105 N 0.41 3.49 0.00 1.98 2.02 -1.26 -5.10 118.70 120.23 1fd2 s GLU 105 Ca 0.64 -0.55 0.28 0.00 0.02 0.00 0.00 54.97 55.37 1fd2 s GLU 105 Cb -0.42 -2.82 1.12 0.00 0.10 0.00 0.00 34.13 32.11 1fd2 s GLU 105 CO 0.37 0.31 1.79 -2.13 0.02 0.00 0.00 175.26 175.61