#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 6fdr s PHE 2 N 0.00 3.48 -0.04 0.00 0.40 -1.26 -1.26 117.98 119.30 6fdr s PHE 2 Ca 0.00 0.27 0.01 0.00 -0.60 0.00 0.00 56.93 56.61 6fdr s PHE 2 Cb 0.00 -1.80 0.02 0.00 0.51 0.00 0.00 43.02 41.75 6fdr s PHE 2 CO 0.00 0.37 -0.03 0.08 0.70 0.00 0.00 175.22 176.34 6fdr s VAL 3 N -1.93 0.42 -0.08 -0.44 1.01 0.28 -4.73 120.40 114.93 6fdr s VAL 3 Ca 0.38 -0.06 -0.24 0.00 0.00 0.00 0.00 61.98 62.05 6fdr s VAL 3 Cb -0.11 -0.47 -0.03 0.00 0.00 0.00 0.00 36.38 35.78 6fdr s VAL 3 CO 0.30 0.20 0.75 -0.69 0.00 0.00 0.00 175.10 175.66 6fdr s VAL 4 N 0.93 4.99 0.00 2.92 1.01 -1.26 -1.78 120.40 127.22 6fdr s VAL 4 Ca -0.11 1.54 0.00 0.00 0.00 0.00 0.00 61.98 63.41 6fdr s VAL 4 Cb -0.14 -4.09 0.00 0.00 0.00 0.00 0.00 36.38 32.15 6fdr s VAL 4 CO -0.00 0.19 0.00 0.35 0.00 0.00 0.00 175.10 175.64 6fdr n THR 5 N 4.02 0.00 -0.24 3.92 -2.24 0.07 -4.88 114.28 114.93 6fdr n THR 5 Ca 0.01 0.00 -0.02 0.00 -2.27 0.00 0.00 64.05 61.77 6fdr n THR 5 Cb 0.51 -0.23 0.10 0.00 -2.10 0.00 0.00 70.33 68.61 6fdr n THR 5 CO 0.00 0.00 0.00 -0.78 -0.57 0.00 0.00 175.07 173.72 6fdr h ASP 6 N 0.00 0.61 0.37 3.42 3.58 -1.95 -2.85 116.42 119.60 6fdr h ASP 6 Ca 0.00 0.02 0.00 0.00 0.42 0.00 0.00 57.03 57.47 6fdr h ASP 6 Cb 0.00 -0.10 0.00 0.00 1.72 0.00 0.00 39.33 40.95 6fdr h ASP 6 CO 0.00 0.40 0.00 -1.13 -2.88 0.00 0.00 179.24 175.63 6fdr h ASN 7 N 0.74 0.00 -0.63 2.28 -1.24 -1.88 -1.94 115.58 112.91 6fdr h ASN 7 Ca 0.30 0.00 -0.06 0.00 0.71 0.00 0.00 56.30 57.25 6fdr h ASN 7 Cb 0.15 0.00 -0.03 0.00 0.73 0.00 0.00 38.32 39.17 6fdr h ASN 7 CO -0.16 0.00 0.19 0.00 -1.29 0.00 0.00 177.43 176.16 6fdr n ILE 9 N -4.26 0.06 -0.99 0.00 5.41 -0.73 -0.72 119.36 118.13 6fdr n ILE 9 Ca 0.05 -0.01 0.00 0.00 1.00 0.00 0.00 62.75 63.79 6fdr n ILE 9 Cb 0.23 -1.78 0.00 0.00 -0.71 0.00 0.00 39.64 37.38 6fdr n ILE 9 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 176.55 176.84 6fdr n LYS 10 N 3.98 -0.94 -0.00 0.38 5.02 -0.53 -4.79 118.16 121.28 6fdr n LYS 10 Ca 0.17 0.24 -0.02 0.00 -2.02 0.00 0.00 58.31 56.67 6fdr n LYS 10 Cb 0.32 -3.97 -0.01 0.00 -0.02 0.00 0.00 35.03 31.36 6fdr n LYS 10 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 6fdr n LYS 12 N -3.38 -1.69 -0.09 0.00 4.81 0.01 -2.07 118.16 115.75 6fdr n LYS 12 Ca -0.03 0.40 0.00 0.00 -0.87 0.00 0.00 58.31 57.81 6fdr n LYS 12 Cb 0.13 -4.05 0.29 0.00 0.02 0.00 0.00 35.03 31.41 6fdr n LYS 12 CO 0.00 0.00 0.00 1.88 1.17 0.00 0.00 177.40 180.45 6fdr h TYR 13 N -1.97 0.72 -1.46 5.64 0.05 -1.91 -3.35 116.97 114.69 6fdr h TYR 13 Ca -0.66 -0.03 -0.33 0.00 0.05 0.00 0.00 58.73 57.76 6fdr h TYR 13 Cb 1.37 -0.23 -0.08 0.00 1.01 0.00 0.00 36.73 38.80 6fdr h TYR 13 CO 0.38 0.55 -0.35 0.25 -1.05 0.00 0.00 178.16 177.93 6fdr n THR 14 N -4.36 -0.34 0.10 -2.88 -2.24 -1.26 -4.17 114.28 99.14 6fdr n THR 14 Ca 0.04 0.00 -0.02 0.00 -2.27 0.00 0.00 64.05 61.80 6fdr n THR 14 Cb 0.14 -2.01 0.22 0.00 -2.10 0.00 0.00 70.33 66.59 6fdr n THR 14 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 6fdr h ASP 15 N 0.00 0.21 -0.88 3.42 3.32 -1.90 -3.23 116.42 117.36 6fdr h ASP 15 Ca -0.36 -0.09 0.10 0.00 0.02 0.00 0.00 57.03 56.70 6fdr h ASP 15 Cb 1.16 -0.06 -0.08 0.00 0.22 0.00 0.00 39.33 40.58 6fdr h ASP 15 CO 0.48 0.63 0.52 0.00 -1.72 0.00 0.00 179.24 179.15 6fdr h VAL 17 N 0.86 1.07 0.00 0.00 -1.51 -1.93 -2.63 116.25 112.11 6fdr h VAL 17 Ca 0.43 -0.28 -0.06 0.00 -1.23 0.00 0.00 66.70 65.55 6fdr h VAL 17 Cb 0.39 1.03 -0.01 0.00 -2.13 0.00 0.00 31.29 30.57 6fdr h VAL 17 CO -0.25 0.09 -0.28 1.05 -1.23 0.00 0.00 177.57 176.95 6fdr h GLU 18 N 0.12 0.00 0.00 5.19 4.11 -1.71 -2.78 114.58 119.51 6fdr h GLU 18 Ca 0.03 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.46 6fdr h GLU 18 Cb 0.12 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.37 6fdr h GLU 18 CO 0.00 0.28 -0.72 1.33 0.07 0.00 0.00 179.01 179.97 6fdr n VAL 19 N -3.74 0.03 -2.17 -1.06 0.24 -0.99 -4.93 118.33 105.72 6fdr n VAL 19 Ca -0.01 -0.04 -0.43 0.00 -2.04 0.00 0.00 64.34 61.82 6fdr n VAL 19 Cb 0.38 0.44 -0.02 0.00 -1.47 0.00 0.00 33.84 33.17 6fdr n VAL 19 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 6fdr h PRO 21 N 10.20 0.00 -0.16 0.00 0.13 -1.91 -3.23 132.00 137.03 6fdr h PRO 21 Ca -0.33 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.80 6fdr h PRO 21 Cb 1.14 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.27 6fdr h PRO 21 CO 1.00 0.39 0.00 1.33 -0.23 0.00 0.00 178.00 180.49 6fdr n VAL 22 N -3.78 0.31 -3.62 1.56 0.24 -1.26 -5.03 118.33 106.75 6fdr n VAL 22 Ca -0.01 -0.66 -0.25 0.00 -2.04 0.00 0.00 64.34 61.38 6fdr n VAL 22 Cb 0.46 1.06 0.04 0.00 -1.47 0.00 0.00 33.84 33.93 6fdr n VAL 22 CO 0.00 0.00 0.00 0.47 -2.14 0.00 0.00 176.83 175.16 6fdr n ASP 23 N 0.85 -4.00 -1.29 -1.34 8.00 -1.22 -4.92 116.55 112.63 6fdr n ASP 23 Ca 0.11 -0.90 -0.05 0.00 0.71 0.00 0.00 54.79 54.67 6fdr n ASP 23 Cb 0.41 -3.93 0.21 0.00 -0.02 0.00 0.00 41.12 37.79 6fdr n ASP 23 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 6fdr s PHE 25 N -3.17 3.62 -0.02 0.00 0.40 -1.26 -1.17 117.98 116.38 6fdr s PHE 25 Ca 0.46 0.61 0.05 0.00 -0.60 0.00 0.00 56.93 57.46 6fdr s PHE 25 Cb 0.41 -2.01 -0.01 0.00 0.51 0.00 0.00 43.02 41.92 6fdr s PHE 25 CO 0.03 0.70 -0.18 0.71 0.70 0.00 0.00 175.22 177.18 6fdr s TYR 26 N -1.10 1.60 -0.21 0.36 1.51 0.24 -1.10 117.35 118.64 6fdr s TYR 26 Ca 0.19 -0.32 -0.07 0.00 -1.01 0.00 0.00 57.07 55.86 6fdr s TYR 26 Cb -0.13 -1.04 -0.03 0.00 -0.11 0.00 0.00 41.96 40.65 6fdr s TYR 26 CO 0.09 -0.04 0.06 -2.00 -1.11 0.00 0.00 175.55 172.54 6fdr s GLU 27 N -0.36 3.79 0.37 -0.62 2.12 0.07 -1.41 118.70 122.66 6fdr s GLU 27 Ca 0.06 -0.43 0.08 0.00 0.36 0.00 0.00 54.97 55.04 6fdr s GLU 27 Cb -0.07 -3.24 -0.03 0.00 0.26 0.00 0.00 34.13 31.05 6fdr s GLU 27 CO -0.00 0.04 0.30 0.20 -0.54 0.00 0.00 175.26 175.26 6fdr s GLY 28 N 0.98 1.96 0.48 -1.50 0.00 -0.32 -3.91 107.32 105.01 6fdr s GLY 28 Ca 0.04 -1.78 0.14 0.00 0.00 0.00 0.00 44.72 43.11 6fdr s GLY 28 CO 0.03 -1.66 2.09 -2.55 0.00 0.00 0.00 173.10 171.00 6fdr h PRO 29 N 1.21 0.20 0.00 2.90 0.11 -1.88 -3.30 132.00 131.24 6fdr h PRO 29 Ca -0.43 -0.01 -0.14 0.00 0.11 0.00 0.00 66.00 65.53 6fdr h PRO 29 Cb 1.26 -0.05 -0.29 0.00 0.11 0.00 0.00 31.00 32.03 6fdr h PRO 29 CO 0.59 0.13 -0.88 0.27 -0.21 0.00 0.00 178.00 177.90 6fdr n ASN 30 N -4.50 0.69 -3.51 -2.05 6.94 -1.26 -5.03 115.26 106.54 6fdr n ASN 30 Ca 0.02 -1.99 -0.10 0.00 -0.02 0.00 0.00 54.58 52.49 6fdr n ASN 30 Cb 0.17 -0.25 -0.03 0.00 -2.36 0.00 0.00 39.78 37.31 6fdr n ASN 30 CO 0.00 0.00 0.00 0.12 -1.03 0.00 0.00 177.26 176.35 6fdr s PHE 31 N 0.00 -0.40 0.09 -2.53 5.36 -1.24 -1.45 117.98 117.80 6fdr s PHE 31 Ca 0.25 0.40 0.09 0.00 -0.96 0.00 0.00 56.93 56.71 6fdr s PHE 31 Cb 0.29 0.51 -0.03 0.00 -0.34 0.00 0.00 43.02 43.44 6fdr s PHE 31 CO -0.13 -0.54 -0.24 -0.51 -1.46 0.00 0.00 175.22 172.34 6fdr s LEU 32 N -2.10 2.25 0.20 6.12 1.02 -1.26 -1.18 118.68 123.73 6fdr s LEU 32 Ca 0.02 -0.65 0.07 0.00 0.02 0.00 0.00 54.13 53.59 6fdr s LEU 32 Cb -0.01 -1.08 -0.05 0.00 0.02 0.00 0.00 46.19 45.08 6fdr s LEU 32 CO -0.05 0.15 -0.14 0.68 0.02 0.00 0.00 176.35 177.01 6fdr s VAL 33 N -0.99 1.65 -0.16 -1.59 -7.23 -0.50 -4.72 120.40 106.86 6fdr s VAL 33 Ca 0.10 -2.19 -0.05 0.00 -1.81 0.00 0.00 61.98 58.03 6fdr s VAL 33 Cb -0.10 -2.02 -0.03 0.00 0.56 0.00 0.00 36.38 34.78 6fdr s VAL 33 CO 0.04 -0.61 0.01 -0.63 -0.31 0.00 0.00 175.10 173.60 6fdr s ILE 34 N -3.03 4.33 -0.31 -0.62 1.01 -1.26 -0.60 121.20 120.73 6fdr s ILE 34 Ca 0.22 -0.20 -0.29 0.00 0.00 0.00 0.00 60.65 60.38 6fdr s ILE 34 Cb -0.00 -2.92 0.02 0.00 0.01 0.00 0.00 42.46 39.57 6fdr s ILE 34 CO 0.06 0.49 1.08 -2.28 0.00 0.00 0.00 174.94 174.29 6fdr s HIS 35 N 0.26 3.14 0.25 3.97 5.65 -0.32 -4.45 115.29 123.79 6fdr s HIS 35 Ca 0.00 1.20 0.22 0.00 0.25 0.00 0.00 55.06 56.73 6fdr s HIS 35 Cb -0.13 -3.68 0.95 0.00 -1.18 0.00 0.00 32.58 28.54 6fdr s HIS 35 CO 0.02 -0.80 1.86 -1.00 -0.65 0.00 0.00 174.74 174.17 6fdr h PRO 36 N 8.10 0.00 0.00 2.88 0.13 -1.88 -1.90 132.00 139.33 6fdr h PRO 36 Ca -0.21 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.91 6fdr h PRO 36 Cb 1.06 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.19 6fdr h PRO 36 CO 1.03 0.27 -0.17 -0.44 -0.23 0.00 0.00 178.00 178.46 6fdr h ASP 37 N 0.00 0.00 0.26 1.44 3.32 -1.99 -3.35 116.42 116.10 6fdr h ASP 37 Ca -0.00 0.00 -0.34 0.00 0.02 0.00 0.00 57.03 56.71 6fdr h ASP 37 Cb 0.68 0.00 -0.04 0.00 0.22 0.00 0.00 39.33 40.19 6fdr h ASP 37 CO 0.04 0.05 -1.95 -0.62 -1.72 0.00 0.00 179.24 175.03 6fdr n GLU 38 N -3.06 0.69 -1.71 3.56 1.02 -0.96 -4.93 120.64 115.26 6fdr n GLU 38 Ca 0.03 0.24 -0.43 0.00 -0.02 0.00 0.00 57.16 56.98 6fdr n GLU 38 Cb 0.55 -1.71 -0.02 0.00 -0.02 0.00 0.00 31.44 30.24 6fdr n GLU 38 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 6fdr n ILE 40 N 1.75 1.09 -3.23 0.00 -5.35 -1.26 -4.78 119.36 107.58 6fdr n ILE 40 Ca 0.09 -1.05 -0.23 0.00 -0.27 0.00 0.00 62.75 61.29 6fdr n ILE 40 Cb 0.34 0.45 0.04 0.00 -1.74 0.00 0.00 39.64 38.73 6fdr n ILE 40 CO 0.00 0.00 0.00 0.47 -1.76 0.00 0.00 176.55 175.26 6fdr n ASP 41 N 0.73 -5.87 0.24 7.28 8.00 -1.26 -4.86 116.55 120.80 6fdr n ASP 41 Ca 0.15 -0.38 0.16 0.00 0.71 0.00 0.00 54.79 55.44 6fdr n ASP 41 Cb 0.51 -4.72 0.64 0.00 -0.02 0.00 0.00 41.12 37.52 6fdr n ASP 41 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 6fdr n ALA 43 N -2.02 0.00 0.19 0.00 0.00 -1.26 -4.90 120.51 112.52 6fdr n ALA 43 Ca 0.01 0.00 0.04 0.00 0.00 0.00 0.00 53.44 53.49 6fdr n ALA 43 Cb 0.29 -0.52 0.43 0.00 0.00 0.00 0.00 19.45 19.65 6fdr n ALA 43 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 6fdr h LEU 44 N 0.00 0.05 -0.93 0.00 3.38 -1.92 -3.00 115.31 112.90 6fdr h LEU 44 Ca 0.00 -0.01 -0.11 0.00 0.09 0.00 0.00 57.88 57.85 6fdr h LEU 44 Cb 0.25 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 40.97 6fdr h LEU 44 CO 0.00 0.29 -0.50 0.00 0.09 0.00 0.00 178.44 178.31 6fdr h GLU 46 N 0.06 0.16 -0.00 0.00 4.22 -1.85 -1.43 114.58 115.75 6fdr h GLU 46 Ca -0.00 -0.01 0.00 0.00 0.08 0.00 0.00 59.36 59.43 6fdr h GLU 46 Cb 0.92 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 30.13 6fdr h GLU 46 CO 0.07 0.11 -0.00 -0.35 -2.18 0.00 0.00 179.01 176.65 6fdr n PRO 47 N -5.15 0.63 -0.00 0.92 -0.04 -1.26 -3.58 135.00 126.52 6fdr n PRO 47 Ca 0.04 -0.02 -0.09 0.00 -0.04 0.00 0.00 63.50 63.39 6fdr n PRO 47 Cb 0.22 -1.50 -0.14 0.00 -0.04 0.00 0.00 33.50 32.04 6fdr n PRO 47 CO 0.00 0.00 0.00 0.93 -0.04 0.00 0.00 175.50 176.39 6fdr h GLU 48 N 0.04 0.03 -6.32 0.54 4.39 -1.44 -3.46 114.58 108.36 6fdr h GLU 48 Ca 0.00 -0.04 -0.57 0.00 0.34 0.00 0.00 59.36 59.09 6fdr h GLU 48 Cb 0.20 0.02 -0.03 0.00 -0.10 0.00 0.00 28.75 28.83 6fdr h GLU 48 CO 0.00 0.64 1.10 0.00 -1.16 0.00 0.00 179.01 179.59 6fdr h PRO 50 N 10.57 0.00 -0.00 0.00 0.11 -1.92 -0.93 132.00 139.82 6fdr h PRO 50 Ca -0.31 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.80 6fdr h PRO 50 Cb 1.14 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.25 6fdr h PRO 50 CO 1.02 0.04 -0.15 0.00 -0.21 0.00 0.00 178.00 178.69 6fdr n ALA 51 N -2.21 2.85 -3.13 -0.75 0.00 -1.26 -4.93 120.51 111.08 6fdr n ALA 51 Ca -0.02 -0.31 -0.19 0.00 0.00 0.00 0.00 53.44 52.92 6fdr n ALA 51 Cb 0.16 -1.27 -0.01 0.00 0.00 0.00 0.00 19.45 18.33 6fdr n ALA 51 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 6fdr n GLN 52 N -0.86 -2.97 0.15 0.00 6.02 -0.36 -4.83 117.38 114.53 6fdr n GLN 52 Ca 0.14 0.43 0.13 0.00 -0.01 0.00 0.00 57.00 57.68 6fdr n GLN 52 Cb 0.30 -5.08 0.32 0.00 1.02 0.00 0.00 30.24 26.80 6fdr n GLN 52 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 6fdr h ALA 53 N 0.97 1.00 -2.82 -1.58 0.00 -1.91 -3.46 119.26 111.46 6fdr h ALA 53 Ca -0.36 0.00 -0.61 0.00 0.00 0.00 0.00 54.91 53.94 6fdr h ALA 53 Cb 1.24 0.00 -0.07 0.00 0.00 0.00 0.00 17.79 18.96 6fdr h ALA 53 CO 0.45 0.00 -0.26 0.42 0.00 0.00 0.00 179.25 179.86 6fdr s ILE 54 N -3.15 5.18 0.05 0.00 1.01 -1.26 -0.75 121.20 122.28 6fdr s ILE 54 Ca 0.09 0.71 0.03 0.00 0.00 0.00 0.00 60.65 61.48 6fdr s ILE 54 Cb 0.09 -3.67 -0.02 0.00 0.01 0.00 0.00 42.46 38.87 6fdr s ILE 54 CO 0.62 0.49 -0.10 -0.36 0.00 0.00 0.00 174.94 175.59 6fdr s PHE 55 N -0.40 0.87 0.43 3.97 0.40 -0.73 -4.85 117.98 117.66 6fdr s PHE 55 Ca 0.21 -0.47 -0.26 0.00 -0.60 0.00 0.00 56.93 55.82 6fdr s PHE 55 Cb -0.15 -0.51 -0.09 0.00 0.51 0.00 0.00 43.02 42.78 6fdr s PHE 55 CO 0.09 -0.03 1.35 0.45 0.70 0.00 0.00 175.22 177.78 6fdr n SER 56 N 1.47 2.95 -0.26 1.36 2.88 -1.26 -0.56 113.62 120.20 6fdr n SER 56 Ca -0.22 1.13 0.06 0.00 -1.33 0.00 0.00 58.87 58.50 6fdr n SER 56 Cb 0.55 -1.55 0.19 0.00 -0.75 0.00 0.00 64.21 62.65 6fdr n SER 56 CO 0.00 0.00 0.00 -0.08 -1.23 0.00 0.00 175.04 173.73 6fdr h GLU 57 N 2.25 0.40 0.00 -1.46 4.81 -1.50 -0.43 114.58 118.65 6fdr h GLU 57 Ca -0.49 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 58.72 6fdr h GLU 57 Cb 1.28 -0.09 0.00 0.00 0.63 0.00 0.00 28.75 30.57 6fdr h GLU 57 CO 0.61 0.27 0.00 -0.40 -0.73 0.00 0.00 179.01 178.75 6fdr n ASP 58 N -5.02 0.00 -0.02 1.04 5.68 -1.26 -2.54 116.55 114.42 6fdr n ASP 58 Ca 0.15 -0.30 0.00 0.00 -0.50 0.00 0.00 54.79 54.14 6fdr n ASP 58 Cb 0.43 -0.14 0.00 0.00 -1.14 0.00 0.00 41.12 40.27 6fdr n ASP 58 CO 0.00 0.00 0.00 -0.62 -1.33 0.00 0.00 177.20 175.25 6fdr n GLU 59 N -1.14 1.14 -1.86 0.11 1.02 -0.19 -5.03 120.64 114.69 6fdr n GLU 59 Ca 0.12 -1.05 -0.42 0.00 -0.02 0.00 0.00 57.16 55.79 6fdr n GLU 59 Cb 0.10 -1.01 -0.03 0.00 -0.02 0.00 0.00 31.44 30.49 6fdr n GLU 59 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 6fdr s VAL 60 N -0.54 2.78 0.44 2.62 1.01 -1.05 -4.86 120.40 120.79 6fdr s VAL 60 Ca 0.01 0.33 -0.23 0.00 0.00 0.00 0.00 61.98 62.09 6fdr s VAL 60 Cb 0.00 -3.21 -0.10 0.00 0.00 0.00 0.00 36.38 33.07 6fdr s VAL 60 CO 0.01 0.00 0.94 -2.65 0.00 0.00 0.00 175.10 173.40 6fdr n PRO 61 N 5.30 1.20 -0.29 2.72 -0.02 -1.26 -4.78 135.00 137.87 6fdr n PRO 61 Ca 0.16 0.43 0.06 0.00 -2.02 0.00 0.00 63.50 62.14 6fdr n PRO 61 Cb 0.39 -1.98 0.21 0.00 -0.02 0.00 0.00 33.50 32.10 6fdr n PRO 61 CO 0.00 0.00 0.00 1.49 1.98 0.00 0.00 175.50 178.97 6fdr h GLU 62 N 1.34 0.59 0.00 -0.52 4.22 -2.01 -0.37 114.58 117.82 6fdr h GLU 62 Ca -0.44 -0.04 0.00 0.00 0.08 0.00 0.00 59.36 58.96 6fdr h GLU 62 Cb 1.35 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 30.47 6fdr h GLU 62 CO 0.55 0.39 0.00 -0.40 -2.18 0.00 0.00 179.01 177.37 6fdr n ASP 63 N -4.88 0.00 -0.17 1.04 5.75 -1.26 -2.56 116.55 114.47 6fdr n ASP 63 Ca 0.16 -0.60 0.06 0.00 -0.01 0.00 0.00 54.79 54.40 6fdr n ASP 63 Cb 0.41 -0.04 0.08 0.00 -1.03 0.00 0.00 41.12 40.54 6fdr n ASP 63 CO 0.00 0.00 0.00 0.23 -0.11 0.00 0.00 177.20 177.32 6fdr n MET 64 N -1.04 1.08 0.15 0.11 2.81 -0.18 -4.84 117.12 115.21 6fdr n MET 64 Ca 0.16 -1.93 0.13 0.00 -1.81 0.00 0.00 57.70 54.25 6fdr n MET 64 Cb 0.09 -1.13 0.67 0.00 -0.71 0.00 0.00 33.22 32.14 6fdr n MET 64 CO 0.00 0.00 0.00 1.96 1.51 0.00 0.00 175.97 179.44 6fdr h GLN 65 N 0.00 0.00 0.00 0.03 1.08 -1.19 -1.22 115.11 113.80 6fdr h GLN 65 Ca 0.00 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.20 6fdr h GLN 65 Cb 1.05 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.48 6fdr h GLN 65 CO 0.00 0.00 0.00 1.05 -0.95 0.00 0.00 178.83 178.93 6fdr h GLU 66 N 0.00 0.00 0.00 1.46 9.09 -1.88 -1.87 114.58 121.38 6fdr h GLU 66 Ca 0.11 0.00 -0.03 0.00 0.05 0.00 0.00 59.36 59.49 6fdr h GLU 66 Cb 0.44 0.00 -0.00 0.00 -1.65 0.00 0.00 28.75 27.53 6fdr h GLU 66 CO -0.00 0.00 -0.13 0.74 0.05 0.00 0.00 179.01 179.67 6fdr h PHE 67 N 0.00 0.00 0.36 2.06 -1.00 -1.57 -2.81 116.94 113.98 6fdr h PHE 67 Ca 0.00 0.00 -0.02 0.00 2.81 0.00 0.00 57.97 60.76 6fdr h PHE 67 Cb 0.02 0.00 0.00 0.00 3.61 0.00 0.00 35.95 39.58 6fdr h PHE 67 CO 0.00 0.13 -0.17 0.82 -1.61 0.00 0.00 178.31 177.47 6fdr h ILE 68 N 0.00 0.65 -0.25 -0.55 2.04 -1.52 -0.10 117.51 117.78 6fdr h ILE 68 Ca -0.00 -0.27 -0.13 0.00 1.00 0.00 0.00 64.86 65.45 6fdr h ILE 68 Cb 0.62 0.80 -0.01 0.00 -0.74 0.00 0.00 36.82 37.49 6fdr h ILE 68 CO 0.02 0.05 -0.39 -0.61 0.00 0.00 0.00 178.15 177.22 6fdr h GLN 69 N -0.64 0.58 -0.64 2.37 4.15 -1.74 -2.56 115.11 116.64 6fdr h GLN 69 Ca -0.05 -0.29 -0.04 0.00 0.77 0.00 0.00 58.65 59.04 6fdr h GLN 69 Cb 0.46 0.00 -0.03 0.00 0.21 0.00 0.00 27.48 28.12 6fdr h GLN 69 CO 0.08 0.87 0.25 1.25 -1.93 0.00 0.00 178.83 179.35 6fdr h LEU 70 N 0.48 0.86 -0.59 -2.39 5.85 -1.37 0.18 115.31 118.33 6fdr h LEU 70 Ca 0.04 -0.12 -0.02 0.00 0.84 0.00 0.00 57.88 58.62 6fdr h LEU 70 Cb 0.89 -0.22 -0.03 0.00 0.37 0.00 0.00 40.66 41.67 6fdr h LEU 70 CO 0.08 0.78 0.29 0.78 -0.34 0.00 0.00 178.44 180.03 6fdr h ASN 71 N 0.92 0.76 -0.60 1.25 -0.26 -0.61 -0.39 115.58 116.65 6fdr h ASN 71 Ca 0.22 -0.12 -0.02 0.00 -0.56 0.00 0.00 56.30 55.82 6fdr h ASN 71 Cb 0.19 -0.20 -0.03 0.00 -1.06 0.00 0.00 38.32 37.23 6fdr h ASN 71 CO -0.02 0.67 0.32 0.00 -1.06 0.00 0.00 177.43 177.34 6fdr h ALA 72 N 1.12 0.77 0.08 -0.83 0.00 -0.93 -0.93 119.26 118.54 6fdr h ALA 72 Ca 0.20 -0.11 -0.00 0.00 0.00 0.00 0.00 54.91 55.00 6fdr h ALA 72 Cb 0.10 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 17.65 6fdr h ALA 72 CO -0.03 0.31 -0.04 0.93 0.00 0.00 0.00 179.25 180.42 6fdr h GLU 73 N 0.82 -0.11 0.00 0.00 4.39 -0.60 -3.27 114.58 115.81 6fdr h GLU 73 Ca 0.21 0.01 -0.02 0.00 0.34 0.00 0.00 59.36 59.89 6fdr h GLU 73 Cb 0.07 0.02 -0.00 0.00 -0.10 0.00 0.00 28.75 28.74 6fdr h GLU 73 CO -0.03 0.16 -0.11 -0.07 -1.16 0.00 0.00 179.01 177.80 6fdr h LEU 74 N -0.38 0.00 -1.16 1.33 3.38 -1.00 -2.53 115.31 114.96 6fdr h LEU 74 Ca -0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.96 6fdr h LEU 74 Cb 0.32 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.07 6fdr h LEU 74 CO 0.02 0.11 0.00 0.00 0.09 0.00 0.00 178.44 178.66 6fdr h ALA 75 N 1.89 1.00 0.00 1.53 0.00 -1.22 -0.98 119.26 121.48 6fdr h ALA 75 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 6fdr h ALA 75 Cb 0.91 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.70 6fdr h ALA 75 CO 0.01 0.00 -0.34 0.93 0.00 0.00 0.00 179.25 179.86 6fdr h GLU 76 N 0.00 0.00 0.00 0.00 4.39 -1.53 -3.38 114.58 114.06 6fdr h GLU 76 Ca 0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 6fdr h GLU 76 Cb 0.29 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.94 6fdr h GLU 76 CO 0.00 0.00 -0.32 1.33 -1.16 0.00 0.00 179.01 178.86 6fdr n VAL 77 N -2.28 0.00 -3.40 3.13 0.24 -0.85 -5.06 118.33 110.09 6fdr n VAL 77 Ca 0.04 -0.16 -0.27 0.00 -2.04 0.00 0.00 64.34 61.91 6fdr n VAL 77 Cb 0.45 0.67 -0.03 0.00 -1.47 0.00 0.00 33.84 33.46 6fdr n VAL 77 CO 0.00 0.00 0.00 0.26 -2.14 0.00 0.00 176.83 174.95 6fdr s TRP 78 N -0.96 3.49 0.39 6.34 0.51 -0.43 -5.07 118.94 123.20 6fdr s TRP 78 Ca 0.00 0.50 -0.24 0.00 -2.12 0.00 0.00 56.10 54.25 6fdr s TRP 78 Cb 0.00 -2.00 -0.10 0.00 -0.81 0.00 0.00 33.47 30.56 6fdr s TRP 78 CO 0.00 0.19 0.99 -1.25 -0.51 0.00 0.00 176.95 176.37 6fdr s PRO 79 N -3.75 4.28 0.37 4.98 0.04 -1.25 -4.68 135.00 134.99 6fdr s PRO 79 Ca 0.42 1.34 -0.28 0.00 0.04 0.00 0.00 61.00 62.52 6fdr s PRO 79 Cb -0.10 -2.49 -0.11 0.00 0.04 0.00 0.00 34.50 31.84 6fdr s PRO 79 CO 0.32 -0.01 1.44 1.21 0.04 0.00 0.00 177.00 180.00 6fdr s ASN 80 N -1.77 6.42 -0.10 6.66 3.04 -1.26 -0.75 114.94 127.17 6fdr s ASN 80 Ca 0.57 2.96 0.03 0.00 0.04 0.00 0.00 52.86 56.46 6fdr s ASN 80 Cb -0.17 -2.66 0.01 0.00 -1.54 0.00 0.00 41.25 36.88 6fdr s ASN 80 CO 0.22 -0.81 -0.19 -0.51 -3.04 0.00 0.00 177.10 172.77 6fdr s ILE 81 N -1.13 1.76 0.00 -5.21 2.07 -0.26 -4.77 121.20 113.65 6fdr s ILE 81 Ca 0.52 -0.82 0.00 0.00 -1.41 0.00 0.00 60.65 58.94 6fdr s ILE 81 Cb -0.45 -1.55 0.00 0.00 0.13 0.00 0.00 42.46 40.59 6fdr s ILE 81 CO 0.60 0.49 0.56 0.35 -1.91 0.00 0.00 174.94 175.04 6fdr n THR 82 N 3.84 0.31 -4.23 4.00 -2.24 -1.26 -4.46 114.28 110.24 6fdr n THR 82 Ca -0.20 -0.43 -0.18 0.00 -2.27 0.00 0.00 64.05 60.97 6fdr n THR 82 Cb 0.52 1.04 -0.15 0.00 -2.10 0.00 0.00 70.33 69.64 6fdr n THR 82 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 6fdr s GLU 83 N -0.31 0.63 0.41 -0.78 2.02 -1.26 -4.75 118.70 114.66 6fdr s GLU 83 Ca 0.00 -0.21 -0.26 0.00 0.02 0.00 0.00 54.97 54.52 6fdr s GLU 83 Cb 0.00 -0.62 -0.10 0.00 0.10 0.00 0.00 34.13 33.51 6fdr s GLU 83 CO 0.00 0.09 1.30 1.17 0.02 0.00 0.00 175.26 177.84 6fdr n LYS 84 N 3.22 2.03 -4.41 1.61 3.00 -1.26 -4.98 118.16 117.37 6fdr n LYS 84 Ca -0.17 0.72 -0.21 0.00 -0.00 0.00 0.00 58.31 58.65 6fdr n LYS 84 Cb 0.56 -2.41 -0.09 0.00 0.00 0.00 0.00 35.03 33.08 6fdr n LYS 84 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 177.40 175.81 6fdr s LYS 85 N -2.18 1.68 0.37 1.64 -2.85 -1.26 -5.12 119.74 112.01 6fdr s LYS 85 Ca 0.60 -1.97 -0.28 0.00 -1.00 0.00 0.00 55.97 53.32 6fdr s LYS 85 Cb -0.51 -0.44 -0.11 0.00 -2.06 0.00 0.00 37.83 34.71 6fdr s LYS 85 CO 0.59 -0.38 1.46 -0.51 0.10 0.00 0.00 175.35 176.61 6fdr s ASP 86 N -3.46 6.40 1.00 0.03 1.01 -1.26 -4.69 116.67 115.70 6fdr s ASP 86 Ca 0.33 3.00 -0.11 0.00 0.71 0.00 0.00 52.55 56.48 6fdr s ASP 86 Cb 0.06 -2.67 0.19 0.00 1.01 0.00 0.00 42.92 41.51 6fdr s ASP 86 CO 0.16 -0.83 1.10 -2.65 0.21 0.00 0.00 175.17 173.17 6fdr n PRO 87 N 0.50 -1.05 -2.06 8.23 -0.02 -1.26 -4.92 135.00 134.42 6fdr n PRO 87 Ca 0.01 -0.25 -0.36 0.00 -2.02 0.00 0.00 63.50 60.88 6fdr n PRO 87 Cb 0.40 -2.31 0.03 0.00 -0.02 0.00 0.00 33.50 31.59 6fdr n PRO 87 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 6fdr s LEU 88 N -6.77 3.70 0.20 2.45 1.43 -0.88 -4.91 118.68 113.90 6fdr s LEU 88 Ca 0.67 2.36 -0.15 0.00 -1.03 0.00 0.00 54.13 55.98 6fdr s LEU 88 Cb -0.24 -4.57 0.20 0.00 0.03 0.00 0.00 46.19 41.61 6fdr s LEU 88 CO 0.60 -1.50 1.63 -0.65 0.23 0.00 0.00 176.35 176.66 6fdr h PRO 89 N 1.01 -0.03 -0.95 1.29 0.11 -1.91 -2.40 132.00 129.12 6fdr h PRO 89 Ca -0.50 0.00 -0.64 0.00 0.11 0.00 0.00 66.00 64.97 6fdr h PRO 89 Cb 1.29 0.01 -0.31 0.00 0.11 0.00 0.00 31.00 32.10 6fdr h PRO 89 CO 0.56 -0.02 0.58 -0.25 -0.21 0.00 0.00 178.00 178.66 6fdr n ASP 90 N -5.42 6.93 -0.10 -2.05 8.00 -1.26 -4.69 116.55 117.96 6fdr n ASP 90 Ca 0.06 -3.77 0.02 0.00 0.71 0.00 0.00 54.79 51.81 6fdr n ASP 90 Cb 0.32 -0.87 0.33 0.00 -0.02 0.00 0.00 41.12 40.88 6fdr n ASP 90 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 6fdr h ALA 91 N 1.94 1.55 -0.86 2.24 0.00 -1.60 0.01 119.26 122.55 6fdr h ALA 91 Ca 0.57 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.41 6fdr h ALA 91 Cb 1.07 -0.23 -0.04 0.00 0.00 0.00 0.00 17.79 18.59 6fdr h ALA 91 CO 1.41 0.39 0.52 1.49 0.00 0.00 0.00 179.25 183.07 6fdr h GLU 92 N 0.76 1.17 -0.11 0.00 4.81 -1.86 -0.76 114.58 118.60 6fdr h GLU 92 Ca 0.20 -0.11 -0.06 0.00 -0.13 0.00 0.00 59.36 59.26 6fdr h GLU 92 Cb -0.04 -0.25 -0.01 0.00 0.63 0.00 0.00 28.75 29.08 6fdr h GLU 92 CO -0.04 0.82 -0.22 -0.44 -0.73 0.00 0.00 179.01 178.40 6fdr h ASP 93 N 1.19 0.18 0.09 1.04 3.32 -1.37 -3.22 116.42 117.64 6fdr h ASP 93 Ca 0.31 -0.05 0.00 0.00 0.02 0.00 0.00 57.03 57.31 6fdr h ASP 93 Cb -0.05 -0.05 0.00 0.00 0.22 0.00 0.00 39.33 39.46 6fdr h ASP 93 CO -0.06 0.41 -1.27 0.79 -1.72 0.00 0.00 179.24 177.39 6fdr n TRP 94 N -4.21 0.04 -1.90 4.55 7.02 -0.76 -4.79 117.44 117.39 6fdr n TRP 94 Ca -0.01 0.01 -0.43 0.00 -1.02 0.00 0.00 57.50 56.05 6fdr n TRP 94 Cb 0.32 -0.22 -0.03 0.00 -2.42 0.00 0.00 31.31 28.97 6fdr n TRP 94 CO 0.00 0.00 0.00 0.34 -2.02 0.00 0.00 177.69 176.01 6fdr s ASP 95 N -3.58 6.06 0.00 -0.99 -1.08 -0.36 -1.87 116.67 114.85 6fdr s ASP 95 Ca 0.03 1.77 0.00 0.00 -0.52 0.00 0.00 52.55 53.83 6fdr s ASP 95 Cb 0.15 -2.53 0.00 0.00 -1.46 0.00 0.00 42.92 39.09 6fdr s ASP 95 CO 0.87 -1.49 0.00 0.61 0.52 0.00 0.00 175.17 175.67 6fdr n GLY 96 N 5.07 0.29 3.74 2.66 0.00 -1.26 -5.02 105.19 110.67 6fdr n GLY 96 Ca 0.22 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.84 6fdr n GLY 96 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 6fdr s VAL 97 N -2.00 4.03 0.39 1.61 1.01 -0.78 -5.02 120.40 119.64 6fdr s VAL 97 Ca 0.00 1.79 0.02 0.00 0.00 0.00 0.00 61.98 63.80 6fdr s VAL 97 Cb 0.00 -4.14 -0.01 0.00 0.00 0.00 0.00 36.38 32.22 6fdr s VAL 97 CO 0.00 0.33 0.58 -0.54 0.00 0.00 0.00 175.10 175.47 6fdr s LYS 98 N -0.47 3.18 -1.56 2.72 -0.14 -1.26 -4.45 119.74 117.76 6fdr s LYS 98 Ca 0.47 -0.60 -0.00 0.00 -1.36 0.00 0.00 55.97 54.48 6fdr s LYS 98 Cb -0.27 -2.66 0.00 0.00 -1.68 0.00 0.00 37.83 33.21 6fdr s LYS 98 CO 0.34 -0.07 0.06 0.41 -0.76 0.00 0.00 175.35 175.32 6fdr n GLY 99 N -1.88 -0.39 0.00 -3.33 0.00 -1.26 -4.88 105.19 93.45 6fdr n GLY 99 Ca -0.01 -0.10 0.06 0.00 0.00 0.00 0.00 46.02 45.98 6fdr n GLY 99 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 6fdr n LYS 100 N -2.86 0.20 0.01 1.61 5.02 -1.26 -3.02 118.16 117.86 6fdr n LYS 100 Ca -0.21 0.15 0.17 0.00 -2.02 0.00 0.00 58.31 56.41 6fdr n LYS 100 Cb 0.66 -1.50 0.64 0.00 -0.02 0.00 0.00 35.03 34.82 6fdr n LYS 100 CO 0.00 0.00 0.00 1.25 -0.52 0.00 0.00 177.40 178.13 6fdr h LEU 101 N 0.00 0.08 -1.33 -0.35 5.85 -1.90 0.23 115.31 117.89 6fdr h LEU 101 Ca 0.00 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.72 6fdr h LEU 101 Cb 0.11 -0.01 0.00 0.00 0.37 0.00 0.00 40.66 41.12 6fdr h LEU 101 CO 0.00 0.04 0.00 0.06 -0.34 0.00 0.00 178.44 178.20 6fdr h GLN 102 N 0.09 0.00 -0.01 1.25 3.07 -1.95 -1.93 115.11 115.62 6fdr h GLN 102 Ca 0.23 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.97 6fdr h GLN 102 Cb 0.81 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.37 6fdr h GLN 102 CO -0.02 0.00 -0.31 0.72 0.09 0.00 0.00 178.83 179.31 6fdr n HIS 103 N -2.32 0.00 -1.74 0.06 8.25 0.80 -5.01 115.22 115.26 6fdr n HIS 103 Ca -0.01 0.00 -0.42 0.00 -0.26 0.00 0.00 57.72 57.04 6fdr n HIS 103 Cb 0.09 0.00 -0.03 0.00 1.12 0.00 0.00 29.99 31.18 6fdr n HIS 103 CO 0.00 0.00 0.00 -1.17 0.64 0.00 0.00 176.34 175.81 6fdr s LEU 104 N -2.07 4.36 -0.19 2.41 2.96 -0.73 -4.97 118.68 120.46 6fdr s LEU 104 Ca 0.16 2.89 -0.05 0.00 -0.22 0.00 0.00 54.13 56.92 6fdr s LEU 104 Cb 0.15 -3.61 -0.03 0.00 0.50 0.00 0.00 46.19 43.20 6fdr s LEU 104 CO 0.42 -0.96 -0.01 -1.61 -1.32 0.00 0.00 176.35 172.87 6fdr s GLU 105 N 0.71 3.64 0.00 1.98 2.02 -1.26 -5.11 118.70 120.67 6fdr s GLU 105 Ca 0.72 -0.51 0.19 0.00 0.02 0.00 0.00 54.97 55.38 6fdr s GLU 105 Cb -0.49 -3.04 1.12 0.00 0.10 0.00 0.00 34.13 31.82 6fdr s GLU 105 CO 0.36 0.08 1.51 -2.13 0.02 0.00 0.00 175.26 175.11