#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ff7 n ASP 1 N 0.00 1.07 -4.76 6.12 8.00 -1.26 -5.04 116.55 120.68 3ff7 n ASP 1 Ca 0.00 -2.56 -0.40 0.00 0.71 0.00 0.00 54.79 52.53 3ff7 n ASP 1 Cb 0.00 -0.33 -0.04 0.00 -0.02 0.00 0.00 41.12 40.72 3ff7 n ASP 1 CO 0.00 0.00 0.00 0.26 -0.39 0.00 0.00 177.20 177.07 3ff7 s TRP 2 N -1.20 3.60 -0.23 1.24 0.52 -1.26 0.04 118.94 121.66 3ff7 s TRP 2 Ca 0.22 1.70 0.01 0.00 0.02 0.00 0.00 56.10 58.06 3ff7 s TRP 2 Cb 0.22 -3.27 0.05 0.00 -1.15 0.00 0.00 33.47 29.33 3ff7 s TRP 2 CO -0.05 -0.50 -0.08 0.08 0.02 0.00 0.00 176.95 176.42 3ff7 s VAL 3 N -1.07 1.73 -0.27 4.03 1.01 0.11 -4.93 120.40 121.01 3ff7 s VAL 3 Ca 0.45 -1.26 0.00 0.00 0.00 0.00 0.00 61.98 61.17 3ff7 s VAL 3 Cb -0.31 -1.89 0.05 0.00 0.00 0.00 0.00 36.38 34.22 3ff7 s VAL 3 CO 0.40 0.01 -0.06 -0.63 0.00 0.00 0.00 175.10 174.81 3ff7 s ILE 4 N 1.32 2.63 0.87 2.22 -1.09 -1.26 -2.64 121.20 123.24 3ff7 s ILE 4 Ca -0.05 -1.37 -0.12 0.00 -2.23 0.00 0.00 60.65 56.88 3ff7 s ILE 4 Cb -0.18 -2.46 0.11 0.00 -1.58 0.00 0.00 42.46 38.35 3ff7 s ILE 4 CO -0.07 0.02 1.10 -2.84 -1.23 0.00 0.00 174.94 171.93 3ff7 s PRO 5 N 1.22 1.51 -0.05 2.79 0.02 -1.26 -4.96 135.00 134.27 3ff7 s PRO 5 Ca -0.05 0.62 -0.30 0.00 0.02 0.00 0.00 61.00 61.29 3ff7 s PRO 5 Cb -0.19 -1.85 -0.04 0.00 0.02 0.00 0.00 34.50 32.44 3ff7 s PRO 5 CO -0.04 -2.02 1.31 -1.25 -0.33 0.00 0.00 177.00 174.68 3ff7 s PRO 6 N -5.09 4.30 -0.11 5.54 0.04 -1.26 -5.00 135.00 133.42 3ff7 s PRO 6 Ca 0.63 1.81 -0.13 0.00 0.04 0.00 0.00 61.00 63.35 3ff7 s PRO 6 Cb -0.16 -3.61 -0.05 0.00 0.04 0.00 0.00 34.50 30.72 3ff7 s PRO 6 CO 0.55 -0.55 0.31 0.42 0.04 0.00 0.00 177.00 177.77 3ff7 s ILE 7 N 2.56 5.25 -0.04 0.56 1.01 -1.26 -4.94 121.20 124.33 3ff7 s ILE 7 Ca 0.60 0.60 -0.01 0.00 0.00 0.00 0.00 60.65 61.84 3ff7 s ILE 7 Cb -0.27 -3.63 0.03 0.00 0.01 0.00 0.00 42.46 38.60 3ff7 s ILE 7 CO 0.23 0.47 0.03 -0.94 0.00 0.00 0.00 174.94 174.73 3ff7 s SER 8 N -0.19 0.96 0.35 3.58 1.04 -1.26 -5.03 113.70 113.15 3ff7 s SER 8 Ca 0.19 0.00 -0.27 0.00 0.48 0.00 0.00 55.95 56.35 3ff7 s SER 8 Cb -0.14 -0.23 -0.09 0.00 0.10 0.00 0.00 66.02 65.65 3ff7 s SER 8 CO 0.07 -0.18 1.22 -0.76 0.98 0.00 0.00 173.24 174.57 3ff7 s LEU 9 N 1.69 4.34 0.00 2.42 1.43 -1.26 -5.01 118.68 122.30 3ff7 s LEU 9 Ca -0.01 2.49 0.00 0.00 -1.03 0.00 0.00 54.13 55.58 3ff7 s LEU 9 Cb -0.13 -3.80 0.00 0.00 0.03 0.00 0.00 46.19 42.29 3ff7 s LEU 9 CO -0.03 -0.55 0.00 -0.81 0.23 0.00 0.00 176.35 175.19 3ff7 n PRO 10 N 0.54 0.00 -4.05 1.29 -0.04 -1.26 -5.03 135.00 126.45 3ff7 n PRO 10 Ca 0.02 0.00 -0.13 0.00 -0.04 0.00 0.00 63.50 63.35 3ff7 n PRO 10 Cb 0.44 0.00 -0.12 0.00 -0.04 0.00 0.00 33.50 33.78 3ff7 n PRO 10 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 3ff7 s LYS 14 N 0.00 0.41 0.00 0.54 1.02 -1.26 -5.06 119.74 115.39 3ff7 s LYS 14 Ca 0.00 -0.54 0.00 0.00 0.02 0.00 0.00 55.97 55.45 3ff7 s LYS 14 Cb 0.00 -0.20 0.00 0.00 -0.52 0.00 0.00 37.83 37.11 3ff7 s LYS 14 CO 0.00 0.04 0.00 0.41 -0.92 0.00 0.00 175.35 174.88 3ff7 n GLY 15 N 1.94 -1.77 3.43 -3.33 0.00 -1.26 -5.07 105.19 99.13 3ff7 n GLY 15 Ca -0.20 0.61 -0.44 0.00 0.00 0.00 0.00 46.02 45.99 3ff7 n GLY 15 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3ff7 s PRO 16 N 0.00 3.94 0.00 1.61 0.04 -1.26 -5.02 135.00 134.32 3ff7 s PRO 16 Ca 0.00 -2.46 -0.01 0.00 0.04 0.00 0.00 61.00 58.57 3ff7 s PRO 16 Cb 0.00 -4.90 -0.04 0.00 0.04 0.00 0.00 34.50 29.61 3ff7 s PRO 16 CO 0.00 -1.65 0.12 -0.06 0.04 0.00 0.00 177.00 175.45 3ff7 s PHE 17 N 1.31 3.38 0.61 0.56 0.40 -1.26 -3.56 117.98 119.41 3ff7 s PHE 17 Ca 0.36 0.25 -0.16 0.00 -0.60 0.00 0.00 56.93 56.78 3ff7 s PHE 17 Cb -0.05 -1.76 -0.02 0.00 0.51 0.00 0.00 43.02 41.70 3ff7 s PHE 17 CO -0.04 0.58 1.10 -1.25 0.70 0.00 0.00 175.22 176.31 3ff7 s PRO 18 N -1.90 3.07 -0.16 0.24 0.04 -1.26 -5.12 135.00 129.91 3ff7 s PRO 18 Ca 0.26 1.41 -0.05 0.00 0.04 0.00 0.00 61.00 62.66 3ff7 s PRO 18 Cb -0.12 -1.98 -0.03 0.00 0.04 0.00 0.00 34.50 32.40 3ff7 s PRO 18 CO 0.17 -1.04 0.01 0.21 0.04 0.00 0.00 177.00 176.39 3ff7 s LYS 19 N -3.85 3.77 0.33 4.56 2.20 0.13 -4.93 119.74 121.95 3ff7 s LYS 19 Ca 0.68 -0.43 -0.29 0.00 -0.36 0.00 0.00 55.97 55.57 3ff7 s LYS 19 Cb -0.20 -3.04 -0.10 0.00 -1.51 0.00 0.00 37.83 32.97 3ff7 s LYS 19 CO 0.36 0.29 1.27 -0.80 -0.36 0.00 0.00 175.35 176.11 3ff7 s ASN 20 N 0.27 6.82 -0.01 1.43 0.01 -1.26 -0.98 114.94 121.23 3ff7 s ASN 20 Ca 0.00 2.61 -0.01 0.00 -0.71 0.00 0.00 52.86 54.75 3ff7 s ASN 20 Cb -0.13 -2.64 -0.00 0.00 0.41 0.00 0.00 41.25 38.88 3ff7 s ASN 20 CO 0.02 -0.49 -0.01 0.18 -1.51 0.00 0.00 177.10 175.28 3ff7 n LEU 21 N 0.79 0.10 -3.90 0.60 4.77 0.56 -4.88 117.00 115.04 3ff7 n LEU 21 Ca 0.00 0.02 -0.10 0.00 -0.03 0.00 0.00 56.01 55.90 3ff7 n LEU 21 Cb 0.43 -0.39 -0.06 0.00 -2.33 0.00 0.00 43.42 41.06 3ff7 n LEU 21 CO 0.58 -0.49 0.06 0.68 -1.33 0.00 0.00 177.39 176.88 3ff7 s VAL 22 N -1.09 0.05 -0.28 4.08 -7.23 -1.20 -4.88 120.40 109.86 3ff7 s VAL 22 Ca -0.01 -1.23 -0.08 0.00 -1.81 0.00 0.00 61.98 58.85 3ff7 s VAL 22 Cb 0.00 -1.78 -0.02 0.00 0.56 0.00 0.00 36.38 35.15 3ff7 s VAL 22 CO 0.02 -0.25 0.11 -1.58 -0.31 0.00 0.00 175.10 173.09 3ff7 s GLN 23 N -3.94 3.51 0.29 4.82 0.74 -1.26 -0.78 119.66 123.03 3ff7 s GLN 23 Ca 0.15 -0.59 0.06 0.00 0.05 0.00 0.00 55.36 55.03 3ff7 s GLN 23 Cb 0.02 -3.44 -0.02 0.00 1.10 0.00 0.00 33.01 30.67 3ff7 s GLN 23 CO -0.01 -0.29 0.42 0.96 -0.55 0.00 0.00 175.29 175.82 3ff7 s ILE 24 N 1.61 4.65 0.17 -2.34 -4.36 -0.03 -4.55 121.20 116.34 3ff7 s ILE 24 Ca 0.05 -0.99 -0.24 0.00 -0.26 0.00 0.00 60.65 59.21 3ff7 s ILE 24 Cb -0.16 -3.63 0.06 0.00 1.25 0.00 0.00 42.46 39.98 3ff7 s ILE 24 CO 0.05 -0.24 0.75 -1.59 0.24 0.00 0.00 174.94 174.15 3ff7 s LYS 25 N -4.08 1.35 -0.06 0.37 -2.85 -1.08 -4.39 119.74 109.00 3ff7 s LYS 25 Ca 0.40 -0.64 0.04 0.00 -1.00 0.00 0.00 55.97 54.77 3ff7 s LYS 25 Cb -0.09 0.53 -0.02 0.00 -2.06 0.00 0.00 37.83 36.18 3ff7 s LYS 25 CO 0.30 -0.60 -0.18 0.45 0.10 0.00 0.00 175.35 175.41 3ff7 s SER 26 N -2.79 3.65 0.00 0.03 0.15 -1.26 0.10 113.70 113.57 3ff7 s SER 26 Ca 0.07 -0.33 0.17 0.00 0.70 0.00 0.00 55.95 56.56 3ff7 s SER 26 Cb -0.03 -0.88 1.02 0.00 -1.71 0.00 0.00 66.02 64.42 3ff7 s SER 26 CO -0.03 0.29 1.44 0.59 1.20 0.00 0.00 173.24 176.73 3ff7 n ASN 27 N 2.66 0.00 0.00 5.45 3.02 0.11 -1.82 115.26 124.67 3ff7 n ASN 27 Ca -0.17 -0.69 0.09 0.00 -0.03 0.00 0.00 54.58 53.78 3ff7 n ASN 27 Cb 0.52 0.00 0.43 0.00 -0.61 0.00 0.00 39.78 40.12 3ff7 n ASN 27 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 3ff7 n LYS 28 N -0.94 0.12 0.08 3.52 4.76 -1.26 -2.25 118.16 122.18 3ff7 n LYS 28 Ca 0.13 0.15 0.10 0.00 -2.87 0.00 0.00 58.31 55.82 3ff7 n LYS 28 Cb 0.06 -1.50 0.42 0.00 -1.84 0.00 0.00 35.03 32.17 3ff7 n LYS 28 CO 0.00 0.00 0.00 -0.40 -1.37 0.00 0.00 177.40 175.63 3ff7 n ASP 29 N -1.41 0.40 -0.35 4.39 5.68 -0.76 -1.87 116.55 122.64 3ff7 n ASP 29 Ca 0.06 0.59 0.10 0.00 -0.50 0.00 0.00 54.79 55.05 3ff7 n ASP 29 Cb 0.19 -0.68 0.44 0.00 -1.14 0.00 0.00 41.12 39.93 3ff7 n ASP 29 CO 0.00 0.00 0.00 2.29 -1.33 0.00 0.00 177.20 178.16 3ff7 n LYS 30 N -1.94 1.46 -0.00 0.11 2.85 -0.96 -3.30 118.16 116.38 3ff7 n LYS 30 Ca 0.03 -0.69 0.02 0.00 -1.05 0.00 0.00 58.31 56.62 3ff7 n LYS 30 Cb 0.22 -1.36 -0.03 0.00 -0.65 0.00 0.00 35.03 33.21 3ff7 n LYS 30 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 177.40 177.74 3ff7 n GLU 31 N -0.09 2.23 0.00 -1.58 1.02 -0.78 -5.09 120.64 116.35 3ff7 n GLU 31 Ca 0.15 -0.02 0.00 0.00 -0.02 0.00 0.00 57.16 57.27 3ff7 n GLU 31 Cb 0.23 -0.95 0.00 0.00 -0.02 0.00 0.00 31.44 30.71 3ff7 n GLU 31 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3ff7 n GLY 32 N 1.81 0.32 3.70 0.62 0.00 -1.17 -5.12 105.19 105.35 3ff7 n GLY 32 Ca -0.00 -0.82 -0.42 0.00 0.00 0.00 0.00 46.02 44.78 3ff7 n GLY 32 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3ff7 s LYS 33 N -2.00 4.32 0.03 1.61 2.20 -1.26 -4.24 119.74 120.40 3ff7 s LYS 33 Ca 0.00 1.90 0.04 0.00 -0.36 0.00 0.00 55.97 57.54 3ff7 s LYS 33 Cb 0.00 -3.49 -0.04 0.00 -1.51 0.00 0.00 37.83 32.79 3ff7 s LYS 33 CO 0.00 -0.48 -0.05 0.08 -0.36 0.00 0.00 175.35 174.54 3ff7 s VAL 34 N 1.98 3.77 -0.07 4.02 1.01 -1.26 -4.06 120.40 125.79 3ff7 s VAL 34 Ca 0.62 -0.84 0.04 0.00 0.00 0.00 0.00 61.98 61.80 3ff7 s VAL 34 Cb -0.31 -2.69 -0.00 0.00 0.00 0.00 0.00 36.38 33.38 3ff7 s VAL 34 CO 0.27 0.31 -0.21 -0.36 0.00 0.00 0.00 175.10 175.10 3ff7 s PHE 35 N -1.10 2.20 0.06 5.22 0.08 -0.04 -4.75 117.98 119.65 3ff7 s PHE 35 Ca 0.20 -0.77 0.03 0.00 0.12 0.00 0.00 56.93 56.51 3ff7 s PHE 35 Cb -0.11 -1.48 -0.04 0.00 -0.57 0.00 0.00 43.02 40.82 3ff7 s PHE 35 CO 0.11 -0.29 0.04 0.71 -0.10 0.00 0.00 175.22 175.69 3ff7 s TYR 36 N 0.17 3.12 0.10 0.36 2.02 0.17 -1.56 117.35 121.73 3ff7 s TYR 36 Ca -0.11 0.06 -0.13 0.00 -0.37 0.00 0.00 57.07 56.53 3ff7 s TYR 36 Cb -0.15 -1.62 0.02 0.00 -0.40 0.00 0.00 41.96 39.81 3ff7 s TYR 36 CO 0.05 0.50 0.30 -1.54 -1.57 0.00 0.00 175.55 173.29 3ff7 s SER 37 N -2.16 -0.07 0.07 2.29 1.04 -0.88 -4.17 113.70 109.83 3ff7 s SER 37 Ca 0.26 -0.45 0.06 0.00 0.48 0.00 0.00 55.95 56.30 3ff7 s SER 37 Cb -0.12 0.40 -0.03 0.00 0.10 0.00 0.00 66.02 66.37 3ff7 s SER 37 CO 0.18 -0.77 -0.15 0.27 0.98 0.00 0.00 173.24 173.75 3ff7 s ILE 38 N -3.68 1.20 0.17 -1.02 -4.36 -1.26 -0.30 121.20 111.95 3ff7 s ILE 38 Ca 0.03 -1.30 0.02 0.00 -0.26 0.00 0.00 60.65 59.14 3ff7 s ILE 38 Cb 0.03 -1.14 -0.05 0.00 1.25 0.00 0.00 42.46 42.56 3ff7 s ILE 38 CO -0.11 -0.17 -0.02 0.42 0.24 0.00 0.00 174.94 175.30 3ff7 s THR 39 N -1.21 0.79 0.00 8.37 -4.23 -0.65 -4.57 115.64 114.14 3ff7 s THR 39 Ca -0.00 -1.99 0.00 0.00 -1.18 0.00 0.00 61.69 58.51 3ff7 s THR 39 Cb -0.10 -2.07 0.00 0.00 1.34 0.00 0.00 72.50 71.67 3ff7 s THR 39 CO 0.02 -0.53 0.00 0.61 -0.54 0.00 0.00 174.62 174.18 3ff7 n GLY 40 N -0.24 3.06 3.66 3.99 0.00 -1.26 -1.72 105.19 112.69 3ff7 n GLY 40 Ca -0.07 -1.95 -0.42 0.00 0.00 0.00 0.00 46.02 43.58 3ff7 n GLY 40 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 3ff7 s GLN 41 N -2.34 4.15 0.00 1.61 0.74 -1.26 0.62 119.66 123.19 3ff7 s GLN 41 Ca 0.00 2.51 0.00 0.00 0.05 0.00 0.00 55.36 57.92 3ff7 s GLN 41 Cb 0.00 -4.07 0.00 0.00 1.10 0.00 0.00 33.01 30.04 3ff7 s GLN 41 CO 0.00 -0.92 0.00 0.41 -0.55 0.00 0.00 175.29 174.23 3ff7 n GLY 42 N 4.41 2.18 0.00 2.59 0.00 -0.44 -4.52 105.19 109.41 3ff7 n GLY 42 Ca 0.19 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.21 3ff7 n GLY 42 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3ff7 n ALA 43 N -1.37 0.72 0.68 4.61 0.00 0.20 -1.09 120.51 124.26 3ff7 n ALA 43 Ca 0.00 0.00 0.11 0.00 0.00 0.00 0.00 53.44 53.55 3ff7 n ALA 43 Cb 0.00 0.00 0.13 0.00 0.00 0.00 0.00 19.45 19.58 3ff7 n ALA 43 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 3ff7 n ASP 44 N -0.70 3.01 -4.19 0.00 5.75 -0.72 -1.43 116.55 118.27 3ff7 n ASP 44 Ca 0.00 -1.93 -0.16 0.00 -0.01 0.00 0.00 54.79 52.69 3ff7 n ASP 44 Cb 0.00 -0.08 -0.11 0.00 -1.03 0.00 0.00 41.12 39.89 3ff7 n ASP 44 CO 0.00 0.00 0.00 0.42 -0.11 0.00 0.00 177.20 177.51 3ff7 s THR 45 N -1.67 1.07 0.06 2.12 -4.23 -1.12 -4.91 115.64 106.96 3ff7 s THR 45 Ca 0.29 -1.54 -0.37 0.00 -1.18 0.00 0.00 61.69 58.89 3ff7 s THR 45 Cb 0.19 -1.29 -0.18 0.00 1.34 0.00 0.00 72.50 72.56 3ff7 s THR 45 CO 0.28 -0.43 1.12 -2.65 -0.54 0.00 0.00 174.62 172.41 3ff7 n PRO 46 N 0.78 0.50 -2.46 3.99 -0.02 -1.26 -1.33 135.00 135.20 3ff7 n PRO 46 Ca -0.18 0.18 -0.43 0.00 -2.02 0.00 0.00 63.50 61.06 3ff7 n PRO 46 Cb 0.56 -1.69 -0.02 0.00 -0.02 0.00 0.00 33.50 32.34 3ff7 n PRO 46 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 3ff7 s PRO 47 N 0.03 3.88 0.28 0.52 0.04 -1.26 -4.00 135.00 134.49 3ff7 s PRO 47 Ca 0.85 1.12 -0.29 0.00 0.04 0.00 0.00 61.00 62.71 3ff7 s PRO 47 Cb -1.09 -3.88 -0.10 0.00 0.04 0.00 0.00 34.50 29.46 3ff7 s PRO 47 CO 0.53 -1.17 1.41 0.08 0.04 0.00 0.00 177.00 177.90 3ff7 s VAL 48 N 4.40 2.61 -0.58 -0.36 1.01 -1.18 -3.25 120.40 123.06 3ff7 s VAL 48 Ca 0.54 0.54 0.00 0.00 0.00 0.00 0.00 61.98 63.07 3ff7 s VAL 48 Cb -0.15 -3.35 0.00 0.00 0.00 0.00 0.00 36.38 32.89 3ff7 s VAL 48 CO 0.24 0.10 0.00 0.61 0.00 0.00 0.00 175.10 176.05 3ff7 n GLY 49 N 1.70 0.80 0.27 4.51 0.00 -0.51 -4.90 105.19 107.04 3ff7 n GLY 49 Ca 0.05 -0.64 -0.10 0.00 0.00 0.00 0.00 46.02 45.32 3ff7 n GLY 49 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 3ff7 h VAL 50 N 0.00 1.27 -4.41 1.61 2.07 -1.18 -3.41 116.25 112.21 3ff7 h VAL 50 Ca -0.11 -1.44 -0.67 0.00 0.82 0.00 0.00 66.70 65.30 3ff7 h VAL 50 Cb 0.41 1.26 -0.28 0.00 -1.52 0.00 0.00 31.29 31.16 3ff7 h VAL 50 CO 0.16 0.48 -0.87 -0.36 0.02 0.00 0.00 177.57 177.00 3ff7 s PHE 51 N -4.53 2.19 0.11 1.57 0.08 -0.72 -0.56 117.98 116.11 3ff7 s PHE 51 Ca -0.10 -0.41 -0.00 0.00 0.12 0.00 0.00 56.93 56.54 3ff7 s PHE 51 Cb 0.12 -1.36 -0.04 0.00 -0.57 0.00 0.00 43.02 41.17 3ff7 s PHE 51 CO 0.86 0.04 0.01 0.96 -0.10 0.00 0.00 175.22 176.99 3ff7 s ILE 52 N -0.69 0.28 -0.00 0.64 -4.36 -0.63 -4.53 121.20 111.90 3ff7 s ILE 52 Ca 0.10 -1.90 0.01 0.00 -0.26 0.00 0.00 60.65 58.61 3ff7 s ILE 52 Cb -0.10 -1.89 -0.00 0.00 1.25 0.00 0.00 42.46 41.72 3ff7 s ILE 52 CO 0.01 -0.64 -0.04 -0.51 0.24 0.00 0.00 174.94 173.99 3ff7 s ILE 53 N -3.91 0.35 -0.30 8.37 2.07 -1.26 -0.38 121.20 126.15 3ff7 s ILE 53 Ca 0.18 -0.19 -0.29 0.00 -1.41 0.00 0.00 60.65 58.95 3ff7 s ILE 53 Cb 0.07 -0.31 -0.01 0.00 0.13 0.00 0.00 42.46 42.35 3ff7 s ILE 53 CO -0.02 0.10 1.46 -0.70 -1.91 0.00 0.00 174.94 173.87 3ff7 s GLU 54 N -0.07 3.77 0.27 3.50 -6.30 0.18 -4.93 118.70 115.13 3ff7 s GLU 54 Ca 0.01 1.33 -0.01 0.00 -2.50 0.00 0.00 54.97 53.81 3ff7 s GLU 54 Cb -0.02 -3.98 0.58 0.00 0.00 0.00 0.00 34.13 30.71 3ff7 s GLU 54 CO -0.00 -1.31 1.70 -0.09 0.02 0.00 0.00 175.26 175.58 3ff7 h ARG 55 N 10.26 0.38 0.00 4.30 2.43 -1.91 0.92 114.38 130.76 3ff7 h ARG 55 Ca -0.29 -0.02 -0.09 0.00 -0.81 0.00 0.00 59.98 58.76 3ff7 h ARG 55 Cb 1.12 -0.09 -0.02 0.00 -0.42 0.00 0.00 29.97 30.57 3ff7 h ARG 55 CO 1.03 0.25 -1.17 0.93 -1.51 0.00 0.00 179.97 179.51 3ff7 h GLU 56 N 0.39 0.00 0.00 0.20 5.08 -1.85 0.47 114.58 118.87 3ff7 h GLU 56 Ca 0.48 0.00 -0.13 0.00 -1.00 0.00 0.00 59.36 58.71 3ff7 h GLU 56 Cb 0.84 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.07 3ff7 h GLU 56 CO -0.49 0.17 -1.90 0.25 -1.00 0.00 0.00 179.01 176.04 3ff7 n THR 57 N -2.82 0.48 -0.53 1.13 -2.24 -1.11 -4.88 114.28 104.31 3ff7 n THR 57 Ca -0.05 -0.51 0.00 0.00 -2.27 0.00 0.00 64.05 61.23 3ff7 n THR 57 Cb 0.71 -0.20 0.00 0.00 -2.10 0.00 0.00 70.33 68.73 3ff7 n THR 57 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3ff7 n GLY 58 N 1.78 0.76 3.62 3.38 0.00 0.30 -4.70 105.19 110.32 3ff7 n GLY 58 Ca -0.13 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.46 3ff7 n GLY 58 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 3ff7 s TRP 59 N -2.71 1.86 -0.11 1.61 0.52 -1.25 -0.85 118.94 118.00 3ff7 s TRP 59 Ca 0.00 0.50 -0.19 0.00 0.02 0.00 0.00 56.10 56.43 3ff7 s TRP 59 Cb 0.00 -4.05 -0.04 0.00 -1.15 0.00 0.00 33.47 28.23 3ff7 s TRP 59 CO 0.00 -3.24 0.51 -1.17 0.02 0.00 0.00 176.95 173.07 3ff7 s LEU 60 N 5.99 4.28 0.11 2.99 2.96 0.04 -0.64 118.68 134.41 3ff7 s LEU 60 Ca 0.78 0.87 0.04 0.00 -0.22 0.00 0.00 54.13 55.60 3ff7 s LEU 60 Cb -0.26 -2.75 -0.04 0.00 0.50 0.00 0.00 46.19 43.64 3ff7 s LEU 60 CO 0.32 -0.01 -0.11 -0.54 -1.32 0.00 0.00 176.35 174.69 3ff7 s LYS 61 N 0.64 0.91 -0.04 1.98 1.02 0.49 -0.32 119.74 124.42 3ff7 s LYS 61 Ca 0.28 -1.22 0.00 0.00 0.02 0.00 0.00 55.97 55.05 3ff7 s LYS 61 Cb -0.15 -0.62 -0.03 0.00 -0.52 0.00 0.00 37.83 36.51 3ff7 s LYS 61 CO 0.11 0.10 -0.02 0.54 -0.92 0.00 0.00 175.35 175.16 3ff7 s VAL 62 N -2.52 4.07 -1.69 3.17 0.11 -0.15 -1.61 120.40 121.77 3ff7 s VAL 62 Ca 0.08 -0.47 0.17 0.00 -2.93 0.00 0.00 61.98 58.84 3ff7 s VAL 62 Cb -0.02 -2.74 0.02 0.00 -1.53 0.00 0.00 36.38 32.10 3ff7 s VAL 62 CO 0.01 0.51 0.93 0.35 -3.33 0.00 0.00 175.10 173.56 3ff7 n THR 63 N 1.85 0.00 -3.67 5.04 -2.24 0.27 -0.70 114.28 114.83 3ff7 n THR 63 Ca -0.17 -0.35 -0.10 0.00 -2.27 0.00 0.00 64.05 61.16 3ff7 n THR 63 Cb 0.53 1.23 -0.03 0.00 -2.10 0.00 0.00 70.33 69.97 3ff7 n THR 63 CO 0.00 0.00 0.00 -1.83 -0.57 0.00 0.00 175.07 172.67 3ff7 s GLU 64 N -1.91 1.49 0.45 -0.78 -1.05 -1.26 -4.75 118.70 110.88 3ff7 s GLU 64 Ca 0.15 -0.78 -0.25 0.00 -0.15 0.00 0.00 54.97 53.95 3ff7 s GLU 64 Cb 0.14 0.58 -0.08 0.00 -0.44 0.00 0.00 34.13 34.33 3ff7 s GLU 64 CO 0.40 -0.66 1.33 -2.14 0.95 0.00 0.00 175.26 175.14 3ff7 s PRO 65 N -3.85 3.74 0.00 -4.83 0.02 -1.26 -4.85 135.00 123.96 3ff7 s PRO 65 Ca 0.07 2.20 0.29 0.00 0.02 0.00 0.00 61.00 63.58 3ff7 s PRO 65 Cb -0.03 -2.61 1.36 0.00 0.02 0.00 0.00 34.50 33.24 3ff7 s PRO 65 CO -0.03 -0.70 1.92 1.28 -0.33 0.00 0.00 177.00 179.15 3ff7 n LEU 66 N -0.21 0.62 0.01 -5.54 4.77 -1.26 -3.30 117.00 112.10 3ff7 n LEU 66 Ca 0.05 -0.13 0.07 0.00 -0.03 0.00 0.00 56.01 55.98 3ff7 n LEU 66 Cb 0.44 -0.09 0.32 0.00 -2.33 0.00 0.00 43.42 41.76 3ff7 n LEU 66 CO 0.55 0.11 0.74 -0.90 -1.33 0.00 0.00 177.39 176.56 3ff7 n ASP 67 N -0.67 0.07 -0.22 -1.43 5.68 -1.26 -1.29 116.55 117.43 3ff7 n ASP 67 Ca 0.18 0.52 0.12 0.00 -0.50 0.00 0.00 54.79 55.11 3ff7 n ASP 67 Cb 0.25 -0.53 0.26 0.00 -1.14 0.00 0.00 41.12 39.96 3ff7 n ASP 67 CO 0.00 0.00 0.00 0.54 -1.33 0.00 0.00 177.20 176.41 3ff7 n ARG 68 N -1.58 0.67 -4.02 0.11 1.74 -1.21 -4.93 116.66 107.44 3ff7 n ARG 68 Ca 0.03 -0.43 -0.22 0.00 -0.77 0.00 0.00 57.85 56.46 3ff7 n ARG 68 Cb 0.17 -1.49 -0.05 0.00 -1.02 0.00 0.00 32.46 30.07 3ff7 n ARG 68 CO 0.00 0.00 0.00 -2.00 -1.52 0.00 0.00 177.63 174.11 3ff7 s GLU 69 N -2.63 2.57 -0.05 5.56 2.56 -0.41 -5.06 118.70 121.23 3ff7 s GLU 69 Ca 0.20 -1.37 0.08 0.00 0.00 0.00 0.00 54.97 53.88 3ff7 s GLU 69 Cb 0.18 -2.34 0.17 0.00 2.00 0.00 0.00 34.13 34.15 3ff7 s GLU 69 CO 0.59 0.17 1.12 0.54 -0.56 0.00 0.00 175.26 177.12 3ff7 n ARG 70 N -1.21 2.50 -3.52 4.30 5.12 -1.26 -5.01 116.66 117.58 3ff7 n ARG 70 Ca -0.04 -2.00 -0.37 0.00 -1.93 0.00 0.00 57.85 53.51 3ff7 n ARG 70 Cb 0.60 -1.26 -0.08 0.00 -1.16 0.00 0.00 32.46 30.57 3ff7 n ARG 70 CO 0.00 0.00 0.00 0.42 -1.93 0.00 0.00 177.63 176.12 3ff7 s ILE 71 N -1.69 5.29 0.06 0.55 -1.09 -1.26 -5.00 121.20 118.06 3ff7 s ILE 71 Ca 0.16 0.52 -0.17 0.00 -2.23 0.00 0.00 60.65 58.94 3ff7 s ILE 71 Cb 0.13 -3.63 -0.16 0.00 -1.58 0.00 0.00 42.46 37.22 3ff7 s ILE 71 CO 0.04 0.34 1.28 0.00 -1.23 0.00 0.00 174.94 175.37 3ff7 h ALA 72 N 7.02 0.25 -3.56 9.38 0.00 -1.95 -3.44 119.26 126.97 3ff7 h ALA 72 Ca -0.39 -0.49 -0.32 0.00 0.00 0.00 0.00 54.91 53.71 3ff7 h ALA 72 Cb 1.16 -0.03 -0.33 0.00 0.00 0.00 0.00 17.79 18.60 3ff7 h ALA 72 CO 0.73 0.41 -0.74 0.99 0.00 0.00 0.00 179.25 180.64 3ff7 s THR 73 N -3.85 0.13 -0.09 0.00 2.01 -1.26 -1.13 115.64 111.45 3ff7 s THR 73 Ca -0.12 0.08 -0.11 0.00 0.31 0.00 0.00 61.69 61.84 3ff7 s THR 73 Cb 0.06 -0.21 -0.05 0.00 0.01 0.00 0.00 72.50 72.32 3ff7 s THR 73 CO 0.83 0.12 0.26 -0.31 -0.69 0.00 0.00 174.62 174.83 3ff7 s TYR 74 N 0.83 3.61 -0.35 4.92 1.51 0.86 -4.93 117.35 123.80 3ff7 s TYR 74 Ca -0.08 0.69 -0.02 0.00 -1.01 0.00 0.00 57.07 56.66 3ff7 s TYR 74 Cb -0.11 -2.15 0.08 0.00 -0.11 0.00 0.00 41.96 39.67 3ff7 s TYR 74 CO -0.02 0.59 0.08 0.99 -1.11 0.00 0.00 175.55 176.09 3ff7 s THR 75 N -0.70 3.02 0.24 -0.71 2.01 -1.26 -0.90 115.64 117.35 3ff7 s THR 75 Ca 0.18 -1.74 0.09 0.00 0.31 0.00 0.00 61.69 60.52 3ff7 s THR 75 Cb -0.14 -2.92 -0.04 0.00 0.01 0.00 0.00 72.50 69.41 3ff7 s THR 75 CO 0.07 -0.38 0.02 -0.76 -0.69 0.00 0.00 174.62 172.88 3ff7 s LEU 76 N 1.17 3.29 -0.07 4.42 1.43 -0.33 -4.22 118.68 124.37 3ff7 s LEU 76 Ca 0.02 -0.55 0.03 0.00 -1.03 0.00 0.00 54.13 52.60 3ff7 s LEU 76 Cb -0.21 -1.84 0.01 0.00 0.03 0.00 0.00 46.19 44.18 3ff7 s LEU 76 CO -0.03 0.02 -0.14 -0.36 0.23 0.00 0.00 176.35 176.06 3ff7 s PHE 77 N -2.17 1.61 0.02 0.29 0.40 -0.70 0.55 117.98 117.99 3ff7 s PHE 77 Ca 0.31 -0.60 -0.04 0.00 -0.60 0.00 0.00 56.93 56.00 3ff7 s PHE 77 Cb -0.07 -1.15 -0.04 0.00 0.51 0.00 0.00 43.02 42.26 3ff7 s PHE 77 CO 0.20 -0.28 0.23 -1.54 0.70 0.00 0.00 175.22 174.53 3ff7 s SER 78 N 0.56 6.42 0.07 1.36 1.04 0.54 -1.64 113.70 122.05 3ff7 s SER 78 Ca -0.14 0.42 0.06 0.00 0.48 0.00 0.00 55.95 56.77 3ff7 s SER 78 Cb -0.16 -2.03 -0.03 0.00 0.10 0.00 0.00 66.02 63.90 3ff7 s SER 78 CO 0.04 0.23 -0.17 -1.00 0.98 0.00 0.00 173.24 173.32 3ff7 s HIS 79 N -1.38 1.49 -0.11 5.02 3.76 0.59 -1.50 115.29 123.16 3ff7 s HIS 79 Ca 0.30 -0.41 -0.01 0.00 -0.15 0.00 0.00 55.06 54.78 3ff7 s HIS 79 Cb -0.13 -0.84 0.03 0.00 1.11 0.00 0.00 32.58 32.75 3ff7 s HIS 79 CO 0.20 0.11 -0.01 0.00 -0.85 0.00 0.00 174.74 174.18 3ff7 s ALA 80 N -1.08 0.97 0.32 -1.40 0.00 -1.26 -2.08 121.76 117.22 3ff7 s ALA 80 Ca 0.03 -0.39 0.06 0.00 0.00 0.00 0.00 51.96 51.66 3ff7 s ALA 80 Cb -0.09 -0.90 -0.06 0.00 0.00 0.00 0.00 23.12 22.07 3ff7 s ALA 80 CO 0.03 -0.61 -0.01 0.14 0.00 0.00 0.00 175.76 175.30 3ff7 s VAL 81 N 1.86 1.59 0.72 0.00 -7.23 -0.60 -0.27 120.40 116.47 3ff7 s VAL 81 Ca 0.03 -2.07 0.02 0.00 -1.81 0.00 0.00 61.98 58.15 3ff7 s VAL 81 Cb -0.13 -2.66 0.14 0.00 0.56 0.00 0.00 36.38 34.29 3ff7 s VAL 81 CO -0.07 -0.15 0.99 -0.44 -0.31 0.00 0.00 175.10 175.12 3ff7 s SER 82 N -3.51 4.35 0.22 4.85 0.01 0.92 -0.86 113.70 119.68 3ff7 s SER 82 Ca 0.33 -0.56 -0.09 0.00 1.31 0.00 0.00 55.95 56.94 3ff7 s SER 82 Cb 0.06 0.24 0.33 0.00 0.21 0.00 0.00 66.02 66.87 3ff7 s SER 82 CO 0.14 -1.87 1.71 0.77 0.41 0.00 0.00 173.24 174.40 3ff7 h SER 83 N -0.46 0.05 0.00 2.44 4.64 -1.89 0.29 113.55 118.61 3ff7 h SER 83 Ca -0.33 0.11 0.00 0.00 -0.47 0.00 0.00 61.79 61.10 3ff7 h SER 83 Cb 1.27 0.14 0.00 0.00 -0.31 0.00 0.00 62.40 63.50 3ff7 h SER 83 CO 0.38 0.03 0.00 -0.46 -0.87 0.00 0.00 176.83 175.90 3ff7 n ASN 84 N -5.11 0.00 0.00 4.97 2.04 -1.26 -4.80 115.26 111.10 3ff7 n ASN 84 Ca 0.10 -0.58 0.00 0.00 -0.44 0.00 0.00 54.58 53.67 3ff7 n ASN 84 Cb 0.34 0.00 0.00 0.00 -2.53 0.00 0.00 39.78 37.59 3ff7 n ASN 84 CO 0.00 0.00 0.00 0.61 -0.44 0.00 0.00 177.26 177.43 3ff7 n GLY 85 N -0.15 0.58 3.79 4.83 0.00 0.10 -5.02 105.19 109.32 3ff7 n GLY 85 Ca 0.06 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.69 3ff7 n GLY 85 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 3ff7 s ASN 86 N -2.28 7.06 0.28 1.61 0.01 -1.26 -4.70 114.94 115.65 3ff7 s ASN 86 Ca 0.00 1.26 -0.30 0.00 -0.71 0.00 0.00 52.86 53.11 3ff7 s ASN 86 Cb 0.00 -2.37 -0.10 0.00 0.41 0.00 0.00 41.25 39.19 3ff7 s ASN 86 CO 0.00 0.21 1.42 0.00 -1.51 0.00 0.00 177.10 177.21 3ff7 s ALA 87 N -0.77 3.60 -1.77 0.60 0.00 -1.26 -0.06 121.76 122.10 3ff7 s ALA 87 Ca 0.30 1.34 0.15 0.00 0.00 0.00 0.00 51.96 53.75 3ff7 s ALA 87 Cb -0.19 -3.55 0.16 0.00 0.00 0.00 0.00 23.12 19.54 3ff7 s ALA 87 CO 0.19 -0.75 1.03 1.33 0.00 0.00 0.00 175.76 177.56 3ff7 n VAL 88 N 1.86 0.15 -3.63 0.00 0.24 0.62 -4.86 118.33 112.71 3ff7 n VAL 88 Ca 0.05 -0.58 -0.11 0.00 -2.04 0.00 0.00 64.34 61.67 3ff7 n VAL 88 Cb 0.40 1.19 -0.05 0.00 -1.47 0.00 0.00 33.84 33.91 3ff7 n VAL 88 CO 0.00 0.00 0.00 -1.61 -2.14 0.00 0.00 176.83 173.08 3ff7 s GLU 89 N -1.21 1.05 0.52 7.34 0.41 -1.23 -4.97 118.70 120.61 3ff7 s GLU 89 Ca 0.19 -0.66 -0.14 0.00 -0.41 0.00 0.00 54.97 53.96 3ff7 s GLU 89 Cb 0.13 0.46 -0.07 0.00 -1.78 0.00 0.00 34.13 32.88 3ff7 s GLU 89 CO 0.19 -0.41 0.96 -0.51 -0.49 0.00 0.00 175.26 175.00 3ff7 s ASP 90 N -2.70 6.51 0.56 -0.19 1.01 -1.26 -4.64 116.67 115.96 3ff7 s ASP 90 Ca 0.02 1.45 -0.21 0.00 0.71 0.00 0.00 52.55 54.51 3ff7 s ASP 90 Cb 0.01 -2.46 -0.04 0.00 1.01 0.00 0.00 42.92 41.44 3ff7 s ASP 90 CO -0.11 -0.62 1.36 -2.84 0.21 0.00 0.00 175.17 173.17 3ff7 s PRO 91 N -4.31 3.07 -0.16 8.23 0.02 -1.26 -4.86 135.00 135.72 3ff7 s PRO 91 Ca 0.56 2.23 -0.02 0.00 0.02 0.00 0.00 61.00 63.79 3ff7 s PRO 91 Cb -0.10 -2.21 -0.02 0.00 0.02 0.00 0.00 34.50 32.19 3ff7 s PRO 91 CO 0.37 -1.24 -0.09 1.41 -0.33 0.00 0.00 177.00 177.12 3ff7 s MET 92 N -2.96 3.46 0.10 5.54 1.75 -0.56 -4.90 119.30 121.73 3ff7 s MET 92 Ca 0.73 -0.63 -0.30 0.00 -1.25 0.00 0.00 55.69 54.24 3ff7 s MET 92 Cb -0.40 -2.78 -0.06 0.00 2.84 0.00 0.00 34.83 34.43 3ff7 s MET 92 CO 0.47 0.13 0.96 -2.00 -0.65 0.00 0.00 175.02 173.94 3ff7 s GLU 93 N 0.60 4.69 -0.22 4.11 2.12 -1.26 -0.34 118.70 128.40 3ff7 s GLU 93 Ca -0.05 1.45 0.01 0.00 0.36 0.00 0.00 54.97 56.73 3ff7 s GLU 93 Cb -0.15 -3.38 0.05 0.00 0.26 0.00 0.00 34.13 30.91 3ff7 s GLU 93 CO 0.03 0.19 -0.07 0.42 -0.54 0.00 0.00 175.26 175.29 3ff7 s ILE 94 N 0.08 1.51 -0.14 -3.70 1.01 0.19 -4.96 121.20 115.19 3ff7 s ILE 94 Ca 0.47 -1.09 -0.17 0.00 0.00 0.00 0.00 60.65 59.87 3ff7 s ILE 94 Cb -0.23 -1.71 -0.04 0.00 0.01 0.00 0.00 42.46 40.48 3ff7 s ILE 94 CO 0.30 0.00 0.42 -0.22 0.00 0.00 0.00 174.94 175.44 3ff7 s LEU 95 N 1.42 4.25 -0.18 2.97 2.96 -1.26 -1.19 118.68 127.65 3ff7 s LEU 95 Ca -0.04 0.68 -0.00 0.00 -0.22 0.00 0.00 54.13 54.56 3ff7 s LEU 95 Cb -0.18 -2.58 0.04 0.00 0.50 0.00 0.00 46.19 43.97 3ff7 s LEU 95 CO -0.07 0.01 -0.07 -0.63 -1.32 0.00 0.00 176.35 174.27 3ff7 s ILE 96 N 0.71 1.30 -0.12 6.68 1.01 -0.08 -4.97 121.20 125.74 3ff7 s ILE 96 Ca 0.22 -0.76 -0.10 0.00 0.00 0.00 0.00 60.65 60.01 3ff7 s ILE 96 Cb -0.14 -1.44 -0.05 0.00 0.01 0.00 0.00 42.46 40.84 3ff7 s ILE 96 CO 0.08 0.15 0.22 -0.89 0.00 0.00 0.00 174.94 174.50 3ff7 s THR 97 N 1.55 5.36 -0.23 2.92 2.01 -1.26 -0.10 115.64 125.89 3ff7 s THR 97 Ca 0.00 0.39 -0.27 0.00 0.31 0.00 0.00 61.69 62.13 3ff7 s THR 97 Cb -0.15 -3.52 0.00 0.00 0.01 0.00 0.00 72.50 68.84 3ff7 s THR 97 CO -0.08 0.53 0.93 -0.69 -0.69 0.00 0.00 174.62 174.62 3ff7 s VAL 98 N -0.43 4.76 0.00 3.82 1.01 -0.28 -4.84 120.40 124.44 3ff7 s VAL 98 Ca 0.15 1.80 0.00 0.00 0.00 0.00 0.00 61.98 63.93 3ff7 s VAL 98 Cb -0.13 -4.21 0.00 0.00 0.00 0.00 0.00 36.38 32.04 3ff7 s VAL 98 CO 0.04 -0.12 0.46 1.07 0.00 0.00 0.00 175.10 176.55