#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3d25 s ARG 3 N 0.00 2.80 0.42 -1.09 0.52 -0.18 -4.95 118.95 116.47 3d25 s ARG 3 Ca 0.00 -0.78 -0.23 0.00 -0.52 0.00 0.00 55.73 54.20 3d25 s ARG 3 Cb 0.00 -2.47 -0.09 0.00 0.52 0.00 0.00 34.95 32.91 3d25 s ARG 3 CO 0.00 -0.23 1.03 -0.08 0.02 0.00 0.00 175.30 176.04 3d25 s THR 4 N 1.33 3.82 0.33 0.02 -1.32 -1.26 -1.13 115.64 117.43 3d25 s THR 4 Ca 0.05 1.31 -0.28 0.00 -1.21 0.00 0.00 61.69 61.55 3d25 s THR 4 Cb -0.13 -3.63 -0.09 0.00 -1.51 0.00 0.00 72.50 67.13 3d25 s THR 4 CO -0.12 -0.08 1.18 -2.16 -2.21 0.00 0.00 174.62 171.23 3d25 s PRO 5 N -2.72 4.37 0.45 7.08 0.04 -1.26 -4.43 135.00 138.53 3d25 s PRO 5 Ca 0.60 1.92 -0.13 0.00 0.04 0.00 0.00 61.00 63.43 3d25 s PRO 5 Cb -0.19 -2.98 -0.07 0.00 0.04 0.00 0.00 34.50 31.30 3d25 s PRO 5 CO 0.24 -0.07 0.86 0.15 0.04 0.00 0.00 177.00 178.22 3d25 s LYS 6 N -1.84 3.86 -0.04 4.56 1.02 0.42 -4.92 119.74 122.80 3d25 s LYS 6 Ca 0.50 0.68 0.00 0.00 0.02 0.00 0.00 55.97 57.18 3d25 s LYS 6 Cb -0.33 -2.28 0.02 0.00 -0.52 0.00 0.00 37.83 34.72 3d25 s LYS 6 CO 0.43 -0.13 -0.02 0.42 -0.92 0.00 0.00 175.35 175.14 3d25 s ILE 7 N -2.47 0.34 -0.06 2.17 1.01 -1.26 -1.96 121.20 118.98 3d25 s ILE 7 Ca 0.55 0.01 0.05 0.00 0.00 0.00 0.00 60.65 61.25 3d25 s ILE 7 Cb -0.10 -0.42 -0.00 0.00 0.01 0.00 0.00 42.46 41.95 3d25 s ILE 7 CO 0.31 0.19 -0.21 -1.10 0.00 0.00 0.00 174.94 174.13 3d25 s GLN 8 N 1.08 2.33 -0.16 2.79 -0.21 -0.46 -4.99 119.66 120.04 3d25 s GLN 8 Ca -0.09 -0.75 0.01 0.00 0.02 0.00 0.00 55.36 54.55 3d25 s GLN 8 Cb -0.14 -1.92 0.02 0.00 1.00 0.00 0.00 33.01 31.97 3d25 s GLN 8 CO -0.01 0.26 -0.18 0.08 -2.12 0.00 0.00 175.29 173.31 3d25 s VAL 9 N 0.10 1.88 0.15 1.09 1.01 -1.26 -0.39 120.40 122.98 3d25 s VAL 9 Ca -0.08 -0.84 -0.22 0.00 0.00 0.00 0.00 61.98 60.85 3d25 s VAL 9 Cb -0.14 -1.71 0.06 0.00 0.00 0.00 0.00 36.38 34.59 3d25 s VAL 9 CO 0.04 0.51 0.56 -0.72 0.00 0.00 0.00 175.10 175.50 3d25 s TYR 10 N 1.28 -0.47 0.30 5.22 1.13 -0.58 -4.43 117.35 119.79 3d25 s TYR 10 Ca 0.03 0.24 -0.11 0.00 -1.41 0.00 0.00 57.07 55.82 3d25 s TYR 10 Cb -0.13 0.50 -0.07 0.00 -1.10 0.00 0.00 41.96 41.15 3d25 s TYR 10 CO -0.10 -0.82 0.65 -1.54 -2.51 0.00 0.00 175.55 171.23 3d25 s SER 11 N -2.76 6.63 0.10 -0.18 1.04 -1.26 0.47 113.70 117.73 3d25 s SER 11 Ca 0.01 1.05 -0.18 0.00 0.48 0.00 0.00 55.95 57.31 3d25 s SER 11 Cb -0.00 -2.28 -0.07 0.00 0.10 0.00 0.00 66.02 63.77 3d25 s SER 11 CO -0.13 -0.19 1.58 -0.09 0.98 0.00 0.00 173.24 175.39 3d25 h ARG 12 N 2.11 0.44 -6.08 4.02 2.43 -1.61 -3.45 114.38 112.24 3d25 h ARG 12 Ca -0.47 -0.11 -0.57 0.00 -0.81 0.00 0.00 59.98 58.01 3d25 h ARG 12 Cb 1.18 -0.06 -0.10 0.00 -0.42 0.00 0.00 29.97 30.57 3d25 h ARG 12 CO 0.67 0.54 -0.61 -1.01 -1.51 0.00 0.00 179.97 178.05 3d25 s HIS 13 N -5.24 2.61 -0.08 2.20 3.76 -1.26 -5.05 115.29 112.22 3d25 s HIS 13 Ca -0.14 -0.38 -0.38 0.00 -0.15 0.00 0.00 55.06 54.01 3d25 s HIS 13 Cb 0.08 -1.46 -0.16 0.00 1.11 0.00 0.00 32.58 32.15 3d25 s HIS 13 CO 0.74 0.48 1.53 -2.30 -0.85 0.00 0.00 174.74 174.33 3d25 n PRO 14 N -0.98 1.17 -2.82 8.40 -0.02 -1.26 -4.89 135.00 134.60 3d25 n PRO 14 Ca -0.04 0.42 -0.41 0.00 -2.02 0.00 0.00 63.50 61.45 3d25 n PRO 14 Cb 0.61 -2.09 -0.04 0.00 -0.02 0.00 0.00 33.50 31.96 3d25 n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3d25 s ALA 15 N 1.91 3.26 -0.08 3.55 0.00 -1.26 -5.05 121.76 124.10 3d25 s ALA 15 Ca 0.91 0.45 -0.02 0.00 0.00 0.00 0.00 51.96 53.30 3d25 s ALA 15 Cb -1.00 -3.19 0.03 0.00 0.00 0.00 0.00 23.12 18.95 3d25 s ALA 15 CO 0.55 -0.07 0.02 -2.00 0.00 0.00 0.00 175.76 174.26 3d25 s GLU 16 N 0.36 0.42 -0.31 0.00 2.12 -1.26 -5.10 118.70 114.92 3d25 s GLU 16 Ca 0.45 0.13 -0.28 0.00 0.36 0.00 0.00 54.97 55.63 3d25 s GLU 16 Cb -0.21 -0.96 -0.12 0.00 0.26 0.00 0.00 34.13 33.09 3d25 s GLU 16 CO 0.26 -0.34 1.19 0.09 -0.54 0.00 0.00 175.26 175.92 3d25 n ASN 17 N 5.18 0.59 0.00 -1.70 3.02 -1.26 -0.57 115.26 120.53 3d25 n ASN 17 Ca -0.06 0.56 0.00 0.00 -0.03 0.00 0.00 54.58 55.05 3d25 n ASN 17 Cb 0.50 -0.56 0.00 0.00 -0.61 0.00 0.00 39.78 39.11 3d25 n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3d25 n GLY 18 N 3.74 0.60 3.36 7.41 0.00 0.52 -4.96 105.19 115.87 3d25 n GLY 18 Ca 0.28 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.98 3d25 n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3d25 s LYS 19 N -0.91 2.40 0.45 1.61 -0.14 0.27 -5.01 119.74 118.41 3d25 s LYS 19 Ca 0.00 -0.83 -0.23 0.00 -1.36 0.00 0.00 55.97 53.55 3d25 s LYS 19 Cb 0.00 -2.21 -0.08 0.00 -1.68 0.00 0.00 37.83 33.86 3d25 s LYS 19 CO 0.00 0.53 1.17 -1.12 -0.76 0.00 0.00 175.35 175.16 3d25 s SER 20 N -0.51 6.21 0.21 2.83 0.01 -1.26 -4.16 113.70 117.03 3d25 s SER 20 Ca 0.07 2.31 -0.09 0.00 1.31 0.00 0.00 55.95 59.55 3d25 s SER 20 Cb -0.11 -2.60 0.03 0.00 0.21 0.00 0.00 66.02 63.55 3d25 s SER 20 CO 0.01 -0.89 0.46 -3.20 0.41 0.00 0.00 173.24 170.03 3d25 n ASN 21 N -0.42 -1.26 -4.06 2.44 2.85 -0.03 -4.98 115.26 109.80 3d25 n ASN 21 Ca 0.07 -1.85 -0.21 0.00 -0.11 0.00 0.00 54.58 52.48 3d25 n ASN 21 Cb 0.48 2.09 -0.15 0.00 1.24 0.00 0.00 39.78 43.44 3d25 n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3d25 s PHE 22 N -4.99 1.12 -0.23 1.20 0.40 -1.26 -1.12 117.98 113.11 3d25 s PHE 22 Ca 0.09 -0.24 -0.09 0.00 -0.60 0.00 0.00 56.93 56.09 3d25 s PHE 22 Cb -0.03 -0.75 -0.04 0.00 0.51 0.00 0.00 43.02 42.72 3d25 s PHE 22 CO 0.06 -0.06 0.10 -1.17 0.70 0.00 0.00 175.22 174.86 3d25 s LEU 23 N -0.12 3.82 -0.04 -0.37 2.96 0.68 -1.38 118.68 124.23 3d25 s LEU 23 Ca 0.02 0.00 0.01 0.00 -0.22 0.00 0.00 54.13 53.94 3d25 s LEU 23 Cb -0.07 -2.01 -0.03 0.00 0.50 0.00 0.00 46.19 44.58 3d25 s LEU 23 CO 0.00 0.07 -0.05 0.20 -1.32 0.00 0.00 176.35 175.24 3d25 s ASN 24 N 1.03 4.75 -0.21 3.68 0.01 0.18 -2.33 114.94 122.04 3d25 s ASN 24 Ca 0.05 -0.04 0.01 0.00 -0.71 0.00 0.00 52.86 52.17 3d25 s ASN 24 Cb -0.14 -1.19 0.05 0.00 0.41 0.00 0.00 41.25 40.38 3d25 s ASN 24 CO 0.04 0.33 -0.08 0.00 -1.51 0.00 0.00 177.10 175.88 3d25 s TYR 26 N 1.41 3.19 -0.11 0.00 5.04 0.47 -1.41 117.35 125.95 3d25 s TYR 26 Ca -0.03 -0.11 0.00 0.00 -2.44 0.00 0.00 57.07 54.49 3d25 s TYR 26 Cb -0.17 -2.37 -0.02 0.00 0.35 0.00 0.00 41.96 39.75 3d25 s TYR 26 CO -0.07 -0.26 -0.11 0.08 -1.34 0.00 0.00 175.55 173.85 3d25 s VAL 27 N 1.71 3.28 0.22 3.14 1.01 -0.27 -1.35 120.40 128.14 3d25 s VAL 27 Ca 0.06 -0.60 -0.09 0.00 0.00 0.00 0.00 61.98 61.36 3d25 s VAL 27 Cb -0.16 -2.37 -0.02 0.00 0.00 0.00 0.00 36.38 33.84 3d25 s VAL 27 CO 0.09 0.54 0.34 -0.94 0.00 0.00 0.00 175.10 175.13 3d25 s SER 28 N 0.02 0.00 0.00 3.32 1.04 -0.83 -0.36 113.70 116.90 3d25 s SER 28 Ca -0.03 -1.05 0.00 0.00 0.48 0.00 0.00 55.95 55.35 3d25 s SER 28 Cb -0.14 0.50 0.00 0.00 0.10 0.00 0.00 66.02 66.48 3d25 s SER 28 CO 0.04 -1.00 0.00 0.61 0.98 0.00 0.00 173.24 173.86 3d25 n GLY 29 N -0.32 0.53 3.81 7.32 0.00 -0.32 -0.44 105.19 115.78 3d25 n GLY 29 Ca -0.02 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.78 3d25 n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3d25 s PHE 30 N -2.07 3.04 -0.28 1.61 -0.71 -1.21 -4.51 117.98 113.86 3d25 s PHE 30 Ca 0.00 -0.15 -0.20 0.00 -1.04 0.00 0.00 56.93 55.55 3d25 s PHE 30 Cb 0.00 -1.44 0.09 0.00 -1.21 0.00 0.00 43.02 40.47 3d25 s PHE 30 CO 0.00 0.49 0.78 -1.58 -1.34 0.00 0.00 175.22 173.56 3d25 s HIS 31 N -2.18 -0.85 0.56 3.49 2.46 -0.28 -1.24 115.29 117.25 3d25 s HIS 31 Ca 0.34 1.83 -0.09 0.00 0.47 0.00 0.00 55.06 57.61 3d25 s HIS 31 Cb -0.07 0.46 0.13 0.00 -0.13 0.00 0.00 32.58 32.97 3d25 s HIS 31 CO 0.25 -0.42 0.68 -0.35 -2.47 0.00 0.00 174.74 172.43 3d25 n PRO 32 N 3.53 -1.05 0.10 2.88 -0.04 -1.26 -1.01 135.00 138.15 3d25 n PRO 32 Ca -0.17 -1.06 0.02 0.00 -0.04 0.00 0.00 63.50 62.24 3d25 n PRO 32 Cb 0.57 -0.77 -0.01 0.00 -0.04 0.00 0.00 33.50 33.25 3d25 n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3d25 h SER 33 N -1.18 0.00 -2.46 3.54 4.64 -1.99 -3.45 113.55 112.64 3d25 h SER 33 Ca -0.23 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.56 3d25 h SER 33 Cb 0.64 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 62.77 3d25 h SER 33 CO 0.16 0.52 1.16 -1.81 -0.87 0.00 0.00 176.83 175.99 3d25 s ASP 34 N -6.23 6.43 0.04 4.97 1.01 -1.26 -4.96 116.67 116.67 3d25 s ASP 34 Ca 0.02 2.73 -0.18 0.00 0.71 0.00 0.00 52.55 55.83 3d25 s ASP 34 Cb 0.08 -2.55 0.04 0.00 1.01 0.00 0.00 42.92 41.49 3d25 s ASP 34 CO 0.77 -1.03 0.42 -0.51 0.21 0.00 0.00 175.17 175.03 3d25 s ILE 35 N 3.43 0.05 -0.21 0.77 2.07 -1.26 -4.64 121.20 121.40 3d25 s ILE 35 Ca 0.84 -0.44 -0.01 0.00 -1.41 0.00 0.00 60.65 59.63 3d25 s ILE 35 Cb -0.45 -0.95 0.06 0.00 0.13 0.00 0.00 42.46 41.25 3d25 s ILE 35 CO 0.39 -0.24 -0.02 -0.70 -1.91 0.00 0.00 174.94 172.45 3d25 s GLU 36 N -2.45 1.23 -0.11 3.50 2.12 -0.76 -5.02 118.70 117.21 3d25 s GLU 36 Ca -0.05 -0.74 0.03 0.00 0.36 0.00 0.00 54.97 54.56 3d25 s GLU 36 Cb -0.01 -2.37 0.01 0.00 0.26 0.00 0.00 34.13 32.02 3d25 s GLU 36 CO -0.02 -0.61 -0.19 0.08 -0.54 0.00 0.00 175.26 173.98 3d25 s VAL 37 N 1.59 1.78 0.08 3.70 1.01 -1.26 -1.17 120.40 126.12 3d25 s VAL 37 Ca -0.04 -0.83 0.08 0.00 0.00 0.00 0.00 61.98 61.19 3d25 s VAL 37 Cb -0.18 -1.57 -0.03 0.00 0.00 0.00 0.00 36.38 34.60 3d25 s VAL 37 CO -0.07 0.50 -0.21 -1.81 0.00 0.00 0.00 175.10 173.50 3d25 s ASP 38 N 0.68 2.57 -0.16 3.32 1.01 0.16 -4.99 116.67 119.26 3d25 s ASP 38 Ca -0.12 -0.61 -0.08 0.00 0.71 0.00 0.00 52.55 52.45 3d25 s ASP 38 Cb -0.16 -0.18 -0.04 0.00 1.01 0.00 0.00 42.92 43.55 3d25 s ASP 38 CO 0.03 0.12 0.11 -0.76 0.21 0.00 0.00 175.17 174.88 3d25 s LEU 39 N -1.56 4.16 -0.10 1.23 1.43 -1.26 -0.69 118.68 121.89 3d25 s LEU 39 Ca 0.07 0.28 0.00 0.00 -1.03 0.00 0.00 54.13 53.45 3d25 s LEU 39 Cb -0.09 -2.04 -0.02 0.00 0.03 0.00 0.00 46.19 44.06 3d25 s LEU 39 CO 0.03 0.27 -0.10 -0.76 0.23 0.00 0.00 176.35 176.02 3d25 s LEU 40 N -0.17 2.92 -0.24 1.79 1.43 0.11 -0.10 118.68 124.42 3d25 s LEU 40 Ca 0.10 -0.19 -0.03 0.00 -1.03 0.00 0.00 54.13 52.98 3d25 s LEU 40 Cb -0.12 -1.65 0.01 0.00 0.03 0.00 0.00 46.19 44.47 3d25 s LEU 40 CO 0.01 0.26 -0.05 -0.75 0.23 0.00 0.00 176.35 176.04 3d25 s LYS 41 N -0.20 3.01 -1.73 1.70 2.20 -0.43 -1.82 119.74 122.48 3d25 s LYS 41 Ca 0.01 -0.86 -0.15 0.00 -0.36 0.00 0.00 55.97 54.61 3d25 s LYS 41 Cb -0.13 -3.01 0.14 0.00 -1.51 0.00 0.00 37.83 33.32 3d25 s LYS 41 CO 0.03 -0.34 0.47 0.09 -0.36 0.00 0.00 175.35 175.24 3d25 n ASN 42 N 4.72 -1.30 0.00 1.43 3.02 0.10 -1.67 115.26 121.57 3d25 n ASN 42 Ca -0.17 -1.19 0.00 0.00 -0.03 0.00 0.00 54.58 53.19 3d25 n ASN 42 Cb 0.48 -1.96 0.00 0.00 -0.61 0.00 0.00 39.78 37.70 3d25 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3d25 n GLY 43 N -1.60 0.85 3.50 7.41 0.00 -1.26 -5.02 105.19 109.07 3d25 n GLY 43 Ca -0.04 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.64 3d25 n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3d25 s GLU 44 N -0.60 3.39 -0.29 1.61 2.02 -0.67 -5.02 118.70 119.14 3d25 s GLU 44 Ca 0.00 -0.55 -0.37 0.00 0.02 0.00 0.00 54.97 54.07 3d25 s GLU 44 Cb 0.00 -2.78 -0.13 0.00 0.10 0.00 0.00 34.13 31.32 3d25 s GLU 44 CO 0.00 0.35 2.00 -2.13 0.02 0.00 0.00 175.26 175.50 3d25 n ARG 45 N 3.19 1.27 -2.31 1.61 0.63 -1.26 -1.31 116.66 118.47 3d25 n ARG 45 Ca -0.18 0.42 -0.40 0.00 -0.92 0.00 0.00 57.85 56.77 3d25 n ARG 45 Cb 0.53 -2.36 -0.03 0.00 0.45 0.00 0.00 32.46 31.04 3d25 n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 3d25 s ILE 46 N 5.57 3.14 -0.15 5.15 1.01 0.85 -4.88 121.20 131.89 3d25 s ILE 46 Ca 1.03 1.13 0.07 0.00 0.00 0.00 0.00 60.65 62.88 3d25 s ILE 46 Cb -0.91 -3.71 -0.14 0.00 0.01 0.00 0.00 42.46 37.71 3d25 s ILE 46 CO 0.55 0.25 -0.05 -0.62 0.00 0.00 0.00 174.94 175.08 3d25 n GLU 47 N 0.91 1.18 -2.32 2.79 1.02 -1.26 -4.55 120.64 118.40 3d25 n GLU 47 Ca -0.00 0.04 -0.40 0.00 -0.02 0.00 0.00 57.16 56.78 3d25 n GLU 47 Cb 0.44 -1.34 0.03 0.00 -0.02 0.00 0.00 31.44 30.54 3d25 n GLU 47 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 3d25 n LYS 48 N -2.73 4.21 -3.71 3.49 5.02 -1.26 -4.98 118.16 118.20 3d25 n LYS 48 Ca -0.26 -4.16 -0.36 0.00 -2.02 0.00 0.00 58.31 51.51 3d25 n LYS 48 Cb 0.88 -2.38 -0.07 0.00 -0.02 0.00 0.00 35.03 33.45 3d25 n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3d25 s VAL 49 N -4.68 5.37 0.47 -0.18 1.01 -1.26 -4.74 120.40 116.38 3d25 s VAL 49 Ca 0.45 0.36 0.08 0.00 0.00 0.00 0.00 61.98 62.87 3d25 s VAL 49 Cb 0.30 -3.51 0.01 0.00 0.00 0.00 0.00 36.38 33.18 3d25 s VAL 49 CO -0.26 0.51 0.49 -1.61 0.00 0.00 0.00 175.10 174.23 3d25 s GLU 50 N -0.27 2.50 0.09 2.72 2.02 -0.48 -4.94 118.70 120.34 3d25 s GLU 50 Ca 0.14 -1.58 -0.12 0.00 0.02 0.00 0.00 54.97 53.43 3d25 s GLU 50 Cb -0.13 -2.45 0.02 0.00 0.10 0.00 0.00 34.13 31.67 3d25 s GLU 50 CO 0.03 -0.40 0.29 -3.38 0.02 0.00 0.00 175.26 171.82 3d25 s HIS 51 N -2.54 -0.03 0.94 1.61 -3.43 -1.26 -1.27 115.29 109.32 3d25 s HIS 51 Ca 0.49 -0.29 -0.14 0.00 -0.80 0.00 0.00 55.06 54.33 3d25 s HIS 51 Cb -0.05 0.09 0.16 0.00 -1.43 0.00 0.00 32.58 31.35 3d25 s HIS 51 CO 0.30 -0.59 1.18 -1.54 -2.00 0.00 0.00 174.74 172.09 3d25 s SER 52 N -2.65 3.28 0.22 7.38 1.04 0.06 -4.97 113.70 118.06 3d25 s SER 52 Ca 0.02 0.76 -0.30 0.00 0.48 0.00 0.00 55.95 56.91 3d25 s SER 52 Cb 0.02 -1.19 -0.08 0.00 0.10 0.00 0.00 66.02 64.87 3d25 s SER 52 CO -0.09 -2.67 0.98 -1.81 0.98 0.00 0.00 173.24 170.63 3d25 s ASP 53 N -4.26 7.53 0.08 7.02 1.01 -1.26 -4.79 116.67 122.00 3d25 s ASP 53 Ca 0.66 1.99 -0.32 0.00 0.71 0.00 0.00 52.55 55.59 3d25 s ASP 53 Cb -0.12 -2.61 -0.11 0.00 1.01 0.00 0.00 42.92 41.09 3d25 s ASP 53 CO 0.53 0.04 1.83 -0.11 0.21 0.00 0.00 175.17 177.67 3d25 n LEU 54 N 1.71 3.82 0.00 1.23 7.94 -1.26 -4.96 117.00 125.47 3d25 n LEU 54 Ca -0.01 0.99 -0.14 0.00 -1.11 0.00 0.00 56.01 55.73 3d25 n LEU 54 Cb 0.47 -1.49 -0.05 0.00 0.53 0.00 0.00 43.42 42.88 3d25 n LEU 54 CO 0.51 0.07 -0.09 -0.24 -1.11 0.00 0.00 177.39 176.54 3d25 n SER 55 N 5.78 0.56 -3.85 1.96 2.88 -1.25 -5.07 113.62 114.63 3d25 n SER 55 Ca 0.19 -2.35 -0.09 0.00 -1.33 0.00 0.00 58.87 55.29 3d25 n SER 55 Cb 0.35 0.78 -0.07 0.00 -0.75 0.00 0.00 64.21 64.52 3d25 n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 3d25 s PHE 56 N -2.62 0.16 0.00 0.66 -0.12 -1.26 -2.05 117.98 112.75 3d25 s PHE 56 Ca 0.17 -0.56 0.00 0.00 -0.05 0.00 0.00 56.93 56.49 3d25 s PHE 56 Cb 0.01 -0.02 0.00 0.00 -0.63 0.00 0.00 43.02 42.38 3d25 s PHE 56 CO 0.12 -0.60 0.00 0.43 -0.05 0.00 0.00 175.22 175.12 3d25 n SER 57 N -0.11 0.00 0.22 1.98 7.64 0.31 -4.92 113.62 118.74 3d25 n SER 57 Ca -0.14 -0.97 0.10 0.00 1.01 0.00 0.00 58.87 58.88 3d25 n SER 57 Cb 0.63 0.00 0.48 0.00 -1.01 0.00 0.00 64.21 64.30 3d25 n SER 57 CO 0.00 0.00 0.00 0.07 -3.01 0.00 0.00 175.04 172.10 3d25 h LYS 58 N 0.00 0.00 -0.42 1.43 2.10 -2.03 -0.23 116.57 117.42 3d25 h LYS 58 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 3d25 h LYS 58 Cb 0.00 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.33 3d25 h LYS 58 CO 0.00 0.22 0.00 -0.40 -2.00 0.00 0.00 179.45 177.27 3d25 n ASP 59 N -3.42 2.41 0.00 7.07 5.68 -1.26 -4.91 116.55 122.13 3d25 n ASP 59 Ca -0.00 -1.96 0.00 0.00 -0.50 0.00 0.00 54.79 52.33 3d25 n ASP 59 Cb 0.42 -0.28 0.00 0.00 -1.14 0.00 0.00 41.12 40.12 3d25 n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 3d25 n TRP 60 N 0.82 0.00 -2.79 2.11 7.02 -0.10 -5.01 117.44 119.48 3d25 n TRP 60 Ca 0.16 0.00 -0.36 0.00 -1.02 0.00 0.00 57.50 56.27 3d25 n TRP 60 Cb 0.39 0.00 -0.07 0.00 -2.42 0.00 0.00 31.31 29.22 3d25 n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3d25 s SER 61 N -3.07 7.27 0.53 -0.99 1.04 -1.26 -4.68 113.70 112.53 3d25 s SER 61 Ca 0.00 1.80 -0.06 0.00 0.48 0.00 0.00 55.95 58.17 3d25 s SER 61 Cb 0.00 -2.57 -0.02 0.00 0.10 0.00 0.00 66.02 63.53 3d25 s SER 61 CO 0.00 -0.11 0.84 -0.36 0.98 0.00 0.00 173.24 174.59 3d25 s PHE 62 N -1.71 3.47 -0.05 5.02 0.08 -0.37 -0.53 117.98 123.89 3d25 s PHE 62 Ca 0.52 0.80 -0.09 0.00 0.12 0.00 0.00 56.93 58.27 3d25 s PHE 62 Cb -0.17 -2.47 0.02 0.00 -0.57 0.00 0.00 43.02 39.83 3d25 s PHE 62 CO 0.22 -0.48 0.23 1.52 -0.10 0.00 0.00 175.22 176.61 3d25 s TYR 63 N -2.85 -0.18 0.06 0.36 -0.85 -0.87 -1.17 117.35 111.85 3d25 s TYR 63 Ca 0.50 0.39 0.02 0.00 -0.52 0.00 0.00 57.07 57.46 3d25 s TYR 63 Cb -0.10 0.06 -0.03 0.00 0.38 0.00 0.00 41.96 42.26 3d25 s TYR 63 CO 0.46 -0.22 -0.07 -0.51 -1.52 0.00 0.00 175.55 173.69 3d25 s LEU 64 N -0.53 2.35 -0.20 -3.49 1.43 0.51 -3.85 118.68 114.90 3d25 s LEU 64 Ca -0.06 -0.72 -0.02 0.00 -1.03 0.00 0.00 54.13 52.30 3d25 s LEU 64 Cb -0.04 -0.11 -0.00 0.00 0.03 0.00 0.00 46.19 46.06 3d25 s LEU 64 CO 0.01 -0.31 -0.08 -0.22 0.23 0.00 0.00 176.35 175.98 3d25 s LEU 65 N -2.12 2.73 -0.11 1.79 2.96 -1.26 -1.11 118.68 121.56 3d25 s LEU 65 Ca -0.02 -0.43 -0.06 0.00 -0.22 0.00 0.00 54.13 53.41 3d25 s LEU 65 Cb -0.04 -1.67 -0.04 0.00 0.50 0.00 0.00 46.19 44.94 3d25 s LEU 65 CO -0.02 0.01 0.09 -0.31 -1.32 0.00 0.00 176.35 174.81 3d25 s TYR 66 N 1.26 3.44 -0.07 5.38 1.51 -0.50 -0.76 117.35 127.61 3d25 s TYR 66 Ca 0.03 0.40 -0.19 0.00 -1.01 0.00 0.00 57.07 56.30 3d25 s TYR 66 Cb -0.14 -1.91 0.04 0.00 -0.11 0.00 0.00 41.96 39.84 3d25 s TYR 66 CO -0.04 0.62 0.44 1.52 -1.11 0.00 0.00 175.55 176.98 3d25 s TYR 67 N -0.87 -0.39 0.13 2.71 1.13 -0.39 -0.23 117.35 119.43 3d25 s TYR 67 Ca 0.14 0.77 -0.06 0.00 -1.41 0.00 0.00 57.07 56.51 3d25 s TYR 67 Cb -0.12 0.19 -0.02 0.00 -1.10 0.00 0.00 41.96 40.91 3d25 s TYR 67 CO 0.03 -0.39 0.18 -0.08 -2.51 0.00 0.00 175.55 172.79 3d25 s THR 68 N -0.78 0.10 0.34 -3.49 -1.32 -0.98 -1.38 115.64 108.13 3d25 s THR 68 Ca -0.09 -1.51 -0.29 0.00 -1.21 0.00 0.00 61.69 58.60 3d25 s THR 68 Cb -0.03 -1.76 -0.10 0.00 -1.51 0.00 0.00 72.50 69.09 3d25 s THR 68 CO 0.04 -0.47 1.37 -1.61 -2.21 0.00 0.00 174.62 171.75 3d25 s GLU 69 N -3.96 4.28 0.09 7.08 2.02 -1.26 -0.23 118.70 126.71 3d25 s GLU 69 Ca 0.16 2.33 -0.17 0.00 0.02 0.00 0.00 54.97 57.30 3d25 s GLU 69 Cb 0.05 -3.04 0.04 0.00 0.10 0.00 0.00 34.13 31.27 3d25 s GLU 69 CO -0.03 -0.31 0.42 -0.59 0.02 0.00 0.00 175.26 174.77 3d25 s PHE 70 N -1.02 -0.25 -0.34 1.61 -0.71 -0.28 -4.80 117.98 112.18 3d25 s PHE 70 Ca 0.51 0.05 0.02 0.00 -1.04 0.00 0.00 56.93 56.48 3d25 s PHE 70 Cb -0.42 0.26 0.10 0.00 -1.21 0.00 0.00 43.02 41.76 3d25 s PHE 70 CO 0.55 -0.66 0.08 0.99 -1.34 0.00 0.00 175.22 174.84 3d25 s THR 71 N -3.27 1.83 0.86 -4.49 2.01 -1.26 -0.85 115.64 110.47 3d25 s THR 71 Ca -0.00 -2.11 -0.11 0.00 0.31 0.00 0.00 61.69 59.77 3d25 s THR 71 Cb 0.01 -2.36 0.12 0.00 0.01 0.00 0.00 72.50 70.27 3d25 s THR 71 CO -0.08 -0.64 1.17 -2.16 -0.69 0.00 0.00 174.62 172.22 3d25 s PRO 72 N 1.05 1.33 0.31 4.92 0.04 -1.26 -4.65 135.00 136.73 3d25 s PRO 72 Ca 0.11 1.62 0.05 0.00 0.04 0.00 0.00 61.00 62.83 3d25 s PRO 72 Cb -0.19 -1.75 -0.03 0.00 0.04 0.00 0.00 34.50 32.57 3d25 s PRO 72 CO -0.13 -2.42 0.27 0.99 0.04 0.00 0.00 177.00 175.76 3d25 s THR 73 N -2.45 0.00 0.20 1.26 2.01 -1.26 -0.35 115.64 115.05 3d25 s THR 73 Ca 0.69 -1.97 -0.09 0.00 0.31 0.00 0.00 61.69 60.63 3d25 s THR 73 Cb -0.25 -2.51 0.14 0.00 0.01 0.00 0.00 72.50 69.89 3d25 s THR 73 CO 0.55 0.00 1.79 -0.08 -0.69 0.00 0.00 174.62 176.19 3d25 h GLU 74 N 2.21 1.08 0.00 4.92 4.57 -1.96 -3.35 114.58 122.04 3d25 h GLU 74 Ca -0.27 -0.16 -0.33 0.00 -1.18 0.00 0.00 59.36 57.42 3d25 h GLU 74 Cb 1.24 -0.19 -0.06 0.00 -0.16 0.00 0.00 28.75 29.57 3d25 h GLU 74 CO 0.39 0.84 -2.32 0.36 -1.18 0.00 0.00 179.01 177.10 3d25 n LYS 75 N -4.40 0.68 -2.33 1.92 0.00 -1.26 -4.91 118.16 107.86 3d25 n LYS 75 Ca 0.06 -0.01 -0.41 0.00 -0.00 0.00 0.00 58.31 57.95 3d25 n LYS 75 Cb 0.13 -1.53 -0.03 0.00 -0.00 0.00 0.00 35.03 33.60 3d25 n LYS 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.40 176.89 3d25 s ASP 76 N -5.42 7.03 -0.06 -5.58 1.01 -1.26 -5.04 116.67 107.35 3d25 s ASP 76 Ca -0.10 2.25 -0.00 0.00 0.71 0.00 0.00 52.55 55.42 3d25 s ASP 76 Cb 0.07 -2.60 -0.03 0.00 1.01 0.00 0.00 42.92 41.36 3d25 s ASP 76 CO 0.84 -0.43 -0.03 -1.61 0.21 0.00 0.00 175.17 174.15 3d25 s GLU 77 N -0.02 2.85 0.13 8.23 2.02 -1.26 -4.72 118.70 125.92 3d25 s GLU 77 Ca 0.55 -0.51 0.09 0.00 0.02 0.00 0.00 54.97 55.12 3d25 s GLU 77 Cb -0.33 -2.69 -0.04 0.00 0.10 0.00 0.00 34.13 31.17 3d25 s GLU 77 CO 0.36 0.67 -0.21 0.71 0.02 0.00 0.00 175.26 176.81 3d25 s TYR 78 N -0.90 1.87 0.02 1.61 2.02 -1.26 0.00 117.35 120.71 3d25 s TYR 78 Ca 0.14 -0.43 -0.22 0.00 -0.37 0.00 0.00 57.07 56.19 3d25 s TYR 78 Cb -0.11 -0.99 0.05 0.00 -0.40 0.00 0.00 41.96 40.51 3d25 s TYR 78 CO 0.04 0.28 0.51 0.00 -1.57 0.00 0.00 175.55 174.80 3d25 s ALA 79 N -1.47 -1.29 -0.15 3.71 0.00 -0.76 -0.54 121.76 121.26 3d25 s ALA 79 Ca 0.11 0.67 -0.04 0.00 0.00 0.00 0.00 51.96 52.70 3d25 s ALA 79 Cb -0.08 0.25 -0.03 0.00 0.00 0.00 0.00 23.12 23.26 3d25 s ALA 79 CO 0.05 -0.43 -0.02 0.00 0.00 0.00 0.00 175.76 175.36 3d25 s ARG 81 N 0.21 3.29 -0.05 0.00 3.52 0.13 -0.93 118.95 125.12 3d25 s ARG 81 Ca -0.01 -0.70 0.05 0.00 -0.13 0.00 0.00 55.73 54.94 3d25 s ARG 81 Cb -0.14 -2.77 -0.00 0.00 -1.56 0.00 0.00 34.95 30.48 3d25 s ARG 81 CO 0.02 -0.05 -0.19 0.08 -0.81 0.00 0.00 175.30 174.35 3d25 s VAL 82 N 1.03 1.61 0.03 7.11 1.01 -0.53 -0.66 120.40 130.00 3d25 s VAL 82 Ca -0.01 -0.81 0.07 0.00 0.00 0.00 0.00 61.98 61.23 3d25 s VAL 82 Cb -0.15 -1.38 -0.02 0.00 0.00 0.00 0.00 36.38 34.83 3d25 s VAL 82 CO -0.02 0.46 -0.21 0.21 0.00 0.00 0.00 175.10 175.54 3d25 s ASN 83 N 0.02 2.50 0.16 3.32 3.84 -0.32 -1.54 114.94 122.92 3d25 s ASN 83 Ca -0.05 -0.50 -0.17 0.00 0.21 0.00 0.00 52.86 52.35 3d25 s ASN 83 Cb -0.13 -0.22 0.04 0.00 -0.55 0.00 0.00 41.25 40.39 3d25 s ASN 83 CO 0.03 0.18 0.47 -2.28 -2.79 0.00 0.00 177.10 172.71 3d25 s HIS 84 N -0.75 -0.19 0.50 0.43 5.65 -1.26 -1.83 115.29 117.84 3d25 s HIS 84 Ca 0.08 -0.12 0.20 0.00 0.25 0.00 0.00 55.06 55.47 3d25 s HIS 84 Cb -0.09 0.34 1.33 0.00 -1.18 0.00 0.00 32.58 32.98 3d25 s HIS 84 CO 0.01 -0.81 2.11 0.28 -0.65 0.00 0.00 174.74 175.69 3d25 h VAL 85 N 2.26 0.88 0.00 0.89 2.07 -1.95 -1.01 116.25 119.39 3d25 h VAL 85 Ca -0.32 -0.28 0.00 0.00 0.82 0.00 0.00 66.70 66.92 3d25 h VAL 85 Cb 1.26 1.16 0.00 0.00 -1.52 0.00 0.00 31.29 32.19 3d25 h VAL 85 CO 0.42 0.08 0.00 0.35 0.02 0.00 0.00 177.57 178.43 3d25 n THR 86 N -4.19 0.44 -4.38 2.57 -2.24 -1.26 -4.69 114.28 100.52 3d25 n THR 86 Ca -0.03 0.11 -0.34 0.00 -2.27 0.00 0.00 64.05 61.52 3d25 n THR 86 Cb 0.16 -0.75 -0.14 0.00 -2.10 0.00 0.00 70.33 67.50 3d25 n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3d25 s LEU 87 N -2.77 2.88 0.22 3.22 1.43 -0.38 -4.95 118.68 118.34 3d25 s LEU 87 Ca 0.16 -0.31 0.26 0.00 -1.03 0.00 0.00 54.13 53.21 3d25 s LEU 87 Cb 0.14 -1.69 0.78 0.00 0.03 0.00 0.00 46.19 45.45 3d25 s LEU 87 CO 0.35 0.10 1.77 0.28 0.23 0.00 0.00 176.35 179.08 3d25 h SER 88 N 7.21 0.00 -4.99 2.29 0.02 -1.84 -3.43 113.55 112.81 3d25 h SER 88 Ca -0.33 0.00 -0.12 0.00 -0.84 0.00 0.00 61.79 60.50 3d25 h SER 88 Cb 1.19 0.00 -0.20 0.00 0.14 0.00 0.00 62.40 63.53 3d25 h SER 88 CO 0.59 0.00 -0.31 0.00 -1.14 0.00 0.00 176.83 175.97 3d25 s GLN 89 N -3.11 0.64 0.14 3.45 -2.07 -1.26 -5.14 119.66 112.32 3d25 s GLN 89 Ca 0.10 -0.23 -0.34 0.00 -1.82 0.00 0.00 55.36 53.07 3d25 s GLN 89 Cb 0.12 0.28 -0.16 0.00 -1.09 0.00 0.00 33.01 32.16 3d25 s GLN 89 CO 0.60 -0.17 1.28 -2.30 -1.32 0.00 0.00 175.29 173.38 3d25 n PRO 90 N 1.29 1.27 -3.11 9.60 -0.02 -1.26 -4.96 135.00 137.82 3d25 n PRO 90 Ca -0.22 0.46 -0.40 0.00 -2.02 0.00 0.00 63.50 61.31 3d25 n PRO 90 Cb 0.56 -2.04 -0.06 0.00 -0.02 0.00 0.00 33.50 31.93 3d25 n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3d25 s LYS 91 N 0.07 4.15 -0.22 -0.52 2.20 -0.59 -4.93 119.74 119.90 3d25 s LYS 91 Ca 0.78 0.58 -0.10 0.00 -0.36 0.00 0.00 55.97 56.87 3d25 s LYS 91 Cb -0.87 -3.62 -0.05 0.00 -1.51 0.00 0.00 37.83 31.77 3d25 s LYS 91 CO 0.49 -0.36 0.14 0.42 -0.36 0.00 0.00 175.35 175.68 3d25 s ILE 92 N 2.31 5.34 -0.22 5.43 -1.09 -1.26 -1.45 121.20 130.25 3d25 s ILE 92 Ca 0.27 0.17 0.01 0.00 -2.23 0.00 0.00 60.65 58.87 3d25 s ILE 92 Cb -0.16 -3.46 0.04 0.00 -1.58 0.00 0.00 42.46 37.29 3d25 s ILE 92 CO 0.09 0.39 -0.13 -0.69 -1.23 0.00 0.00 174.94 173.36 3d25 s VAL 93 N 0.76 2.30 0.38 2.92 1.01 -0.11 -4.98 120.40 122.68 3d25 s VAL 93 Ca 0.07 -1.20 -0.26 0.00 0.00 0.00 0.00 61.98 60.59 3d25 s VAL 93 Cb -0.13 -2.15 -0.09 0.00 0.00 0.00 0.00 36.38 34.01 3d25 s VAL 93 CO 0.02 0.26 1.13 -0.75 0.00 0.00 0.00 175.10 175.75 3d25 s LYS 94 N 1.23 4.19 -0.12 2.72 2.20 -1.26 -0.88 119.74 127.82 3d25 s LYS 94 Ca -0.01 1.76 -0.29 0.00 -0.36 0.00 0.00 55.97 57.06 3d25 s LYS 94 Cb -0.16 -2.74 -0.04 0.00 -1.51 0.00 0.00 37.83 33.38 3d25 s LYS 94 CO -0.08 -0.18 1.60 -0.46 -0.36 0.00 0.00 175.35 175.87 3d25 s TRP 95 N -1.43 2.11 -0.26 4.03 -0.00 0.29 -4.89 118.94 118.81 3d25 s TRP 95 Ca 0.55 0.40 -0.08 0.00 -0.00 0.00 0.00 56.10 56.97 3d25 s TRP 95 Cb -0.29 -3.88 -0.03 0.00 -0.00 0.00 0.00 33.47 29.27 3d25 s TRP 95 CO 0.36 -3.31 0.10 0.34 -0.00 0.00 0.00 176.95 174.44 3d25 s ASP 96 N 3.50 5.37 0.00 5.86 2.15 -1.26 -4.79 116.67 127.50 3d25 s ASP 96 Ca 0.71 -0.15 0.10 0.00 0.43 0.00 0.00 52.55 53.63 3d25 s ASP 96 Cb -0.29 -1.98 0.50 0.00 -0.30 0.00 0.00 42.92 40.85 3d25 s ASP 96 CO 0.28 -0.04 1.16 -2.11 -0.17 0.00 0.00 175.17 174.29 3d25 n ARG 97 N 4.96 0.16 -0.33 4.34 1.85 -1.26 -1.53 116.66 124.86 3d25 n ARG 97 Ca -0.16 0.16 0.07 0.00 -1.00 0.00 0.00 57.85 56.93 3d25 n ARG 97 Cb 0.52 -1.50 0.22 0.00 -1.05 0.00 0.00 32.46 30.65 3d25 n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3d25 n ASP 98 N -1.24 3.52 0.00 2.89 8.00 -1.26 -4.90 116.55 123.56 3d25 n ASP 98 Ca 0.05 -2.37 0.00 0.00 0.71 0.00 0.00 54.79 53.18 3d25 n ASP 98 Cb 0.07 -0.39 0.00 0.00 -0.02 0.00 0.00 41.12 40.78 3d25 n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04