#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2h5m n SER 2 N 0.00 4.54 -4.02 7.83 7.64 -1.26 -4.68 113.62 123.67 2h5m n SER 2 Ca 0.00 -2.87 -0.08 0.00 1.01 0.00 0.00 58.87 56.92 2h5m n SER 2 Cb 0.00 -1.74 -0.11 0.00 -1.01 0.00 0.00 64.21 61.35 2h5m n SER 2 CO 0.00 0.00 0.00 0.21 -3.01 0.00 0.00 175.04 172.24 2h5m s ASN 3 N 4.60 0.33 0.00 6.43 2.47 -1.26 -5.10 114.94 122.42 2h5m s ASN 3 Ca 0.56 -0.69 0.00 0.00 0.42 0.00 0.00 52.86 53.16 2h5m s ASN 3 Cb 0.04 0.14 0.00 0.00 -1.45 0.00 0.00 41.25 39.98 2h5m s ASN 3 CO 0.08 -0.42 0.00 0.00 -3.72 0.00 0.00 177.10 173.05 2h5m n LEU 4 N 1.02 0.00 -1.12 3.21 -0.00 -1.26 -3.41 117.00 115.45 2h5m n LEU 4 Ca -0.20 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 55.81 2h5m n LEU 4 Cb 0.57 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.99 2h5m n LEU 4 CO 0.23 0.00 -0.31 -0.62 -0.00 0.00 0.00 177.39 176.69 2h5m n GLU 5 N 0.00 -3.19 -2.70 1.47 1.02 -1.26 -2.28 120.64 113.70 2h5m n GLU 5 Ca 0.00 2.35 -0.43 0.00 -0.02 0.00 0.00 57.16 59.06 2h5m n GLU 5 Cb 0.00 -2.63 -0.01 0.00 -0.02 0.00 0.00 31.44 28.78 2h5m n GLU 5 CO 0.00 0.00 0.00 0.42 1.18 0.00 0.00 177.13 178.73 2h5m s ILE 6 N -2.61 4.38 0.05 -3.67 1.01 -1.26 -3.36 121.20 115.75 2h5m s ILE 6 Ca 0.00 -1.95 -0.31 0.00 0.00 0.00 0.00 60.65 58.39 2h5m s ILE 6 Cb 0.00 -5.08 -0.06 0.00 0.01 0.00 0.00 42.46 37.33 2h5m s ILE 6 CO 0.00 -1.88 1.31 -0.54 0.00 0.00 0.00 174.94 173.83 2h5m s LYS 7 N 3.50 4.35 -0.22 2.79 -0.14 -0.64 -4.84 119.74 124.55 2h5m s LYS 7 Ca 0.49 1.90 -0.05 0.00 -1.36 0.00 0.00 55.97 56.95 2h5m s LYS 7 Cb 0.01 -3.39 -0.02 0.00 -1.68 0.00 0.00 37.83 32.75 2h5m s LYS 7 CO 0.03 -0.41 -0.01 1.14 -0.76 0.00 0.00 175.35 175.34 2h5m s GLN 8 N 1.51 3.52 -0.13 1.68 -2.07 -1.26 -0.17 119.66 122.74 2h5m s GLN 8 Ca 0.62 -0.56 -0.24 0.00 -1.82 0.00 0.00 55.36 53.35 2h5m s GLN 8 Cb -0.32 -3.08 0.06 0.00 -1.09 0.00 0.00 33.01 28.58 2h5m s GLN 8 CO 0.28 -0.10 0.60 0.20 -1.32 0.00 0.00 175.29 174.95 2h5m s GLY 9 N 1.29 -0.46 -1.54 2.60 0.00 -0.06 -4.96 107.32 104.18 2h5m s GLY 9 Ca 0.04 1.39 -0.02 0.00 0.00 0.00 0.00 44.72 46.12 2h5m s GLY 9 CO 0.00 1.11 0.18 -1.84 0.00 0.00 0.00 173.10 172.55 2h5m n GLU 10 N 1.85 -1.64 -3.30 2.90 0.28 -1.26 -0.05 120.64 119.42 2h5m n GLU 10 Ca -0.17 0.19 -0.24 0.00 -0.16 0.00 0.00 57.16 56.78 2h5m n GLU 10 Cb 0.56 -3.97 0.04 0.00 1.43 0.00 0.00 31.44 29.50 2h5m n GLU 10 CO 0.00 0.00 0.00 0.09 -0.16 0.00 0.00 177.13 177.06 2h5m n ASN 11 N -2.88 -5.58 -3.75 -1.84 3.02 -1.26 -4.93 115.26 98.03 2h5m n ASN 11 Ca -0.28 -0.41 -0.15 0.00 -0.03 0.00 0.00 54.58 53.71 2h5m n ASN 11 Cb 0.67 -4.49 -0.15 0.00 -0.61 0.00 0.00 39.78 35.20 2h5m n ASN 11 CO 0.00 0.00 0.00 -0.75 -2.62 0.00 0.00 177.26 173.89 2h5m s LYS 12 N -5.99 0.02 -0.40 3.52 2.20 0.93 -2.32 119.74 117.70 2h5m s LYS 12 Ca 0.42 0.30 -0.16 0.00 -0.36 0.00 0.00 55.97 56.17 2h5m s LYS 12 Cb -0.20 -0.23 0.02 0.00 -1.51 0.00 0.00 37.83 35.91 2h5m s LYS 12 CO 0.52 -0.18 0.38 -0.06 -0.36 0.00 0.00 175.35 175.65 2h5m s PHE 13 N 1.22 3.20 -0.16 4.03 0.08 -0.26 -0.88 117.98 125.20 2h5m s PHE 13 Ca -0.08 -0.38 0.01 0.00 0.12 0.00 0.00 56.93 56.60 2h5m s PHE 13 Cb -0.12 -2.77 0.02 0.00 -0.57 0.00 0.00 43.02 39.58 2h5m s PHE 13 CO -0.05 -0.62 -0.16 1.52 -0.10 0.00 0.00 175.22 175.81 2h5m s TYR 14 N 1.98 2.40 -0.39 0.36 1.13 0.76 -0.90 117.35 122.69 2h5m s TYR 14 Ca 0.10 -1.40 -0.20 0.00 -1.41 0.00 0.00 57.07 54.15 2h5m s TYR 14 Cb -0.18 -1.71 0.01 0.00 -1.10 0.00 0.00 41.96 38.99 2h5m s TYR 14 CO 0.12 -0.72 0.64 0.42 -2.51 0.00 0.00 175.55 173.49 2h5m s ILE 15 N 1.41 4.86 0.00 -3.49 1.01 0.96 -1.62 121.20 124.33 2h5m s ILE 15 Ca 0.04 0.36 0.00 0.00 0.00 0.00 0.00 60.65 61.06 2h5m s ILE 15 Cb -0.13 -4.13 0.00 0.00 0.01 0.00 0.00 42.46 38.21 2h5m s ILE 15 CO -0.11 -0.44 0.00 0.61 0.00 0.00 0.00 174.94 175.00 2h5m n GLY 16 N 4.84 -0.19 0.06 6.18 0.00 -0.97 0.91 105.19 116.03 2h5m n GLY 16 Ca -0.02 -0.95 0.12 0.00 0.00 0.00 0.00 46.02 45.18 2h5m n GLY 16 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2h5m n ASP 17 N 0.00 0.65 -3.58 1.61 2.03 -1.18 -4.53 116.55 111.55 2h5m n ASP 17 Ca 0.00 0.16 -0.11 0.00 0.52 0.00 0.00 54.79 55.36 2h5m n ASP 17 Cb 0.00 -0.01 -0.04 0.00 -0.72 0.00 0.00 41.12 40.35 2h5m n ASP 17 CO 0.00 0.00 0.00 -0.62 -1.92 0.00 0.00 177.20 174.66 2h5m s ASP 18 N -4.03 -0.33 0.49 1.67 2.15 -1.24 -4.92 116.67 110.46 2h5m s ASP 18 Ca 0.08 -0.18 0.21 0.00 0.43 0.00 0.00 52.55 53.08 2h5m s ASP 18 Cb 0.14 0.50 1.25 0.00 -0.30 0.00 0.00 42.92 44.51 2h5m s ASP 18 CO 0.69 -0.86 2.05 -0.33 -0.17 0.00 0.00 175.17 176.54 2h5m h GLU 19 N 2.35 0.00 -0.29 4.34 3.07 -1.98 -0.71 114.58 121.36 2h5m h GLU 19 Ca -0.34 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.52 2h5m h GLU 19 Cb 1.26 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 29.17 2h5m h GLU 19 CO 0.44 0.14 0.00 -1.71 -1.40 0.00 0.00 179.01 176.48 2h5m n ASN 20 N -4.01 3.00 -2.92 1.42 5.15 -1.26 -4.36 115.26 112.28 2h5m n ASN 20 Ca -0.02 -1.93 -0.16 0.00 -0.60 0.00 0.00 54.58 51.87 2h5m n ASN 20 Cb 0.23 -0.18 -0.01 0.00 -0.53 0.00 0.00 39.78 39.29 2h5m n ASN 20 CO 0.00 0.00 0.00 -3.20 1.40 0.00 0.00 177.26 175.46 2h5m n ASN 21 N 1.21 1.70 -4.70 1.20 2.85 -0.29 -5.08 115.26 112.16 2h5m n ASN 21 Ca 0.18 -3.02 -0.39 0.00 -0.11 0.00 0.00 54.58 51.24 2h5m n ASN 21 Cb 0.55 -0.57 -0.06 0.00 1.24 0.00 0.00 39.78 40.94 2h5m n ASN 21 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 2h5m s ALA 22 N -2.87 3.47 -0.05 5.20 0.00 -1.12 -3.10 121.76 123.28 2h5m s ALA 22 Ca 0.37 -0.17 0.22 0.00 0.00 0.00 0.00 51.96 52.38 2h5m s ALA 22 Cb 0.39 -2.81 0.60 0.00 0.00 0.00 0.00 23.12 21.30 2h5m s ALA 22 CO -0.05 -0.21 1.69 -0.07 0.00 0.00 0.00 175.76 177.11 2h5m h LEU 23 N 7.25 0.00 -7.00 0.00 3.38 0.18 -3.43 115.31 115.69 2h5m h LEU 23 Ca -0.38 0.00 0.02 0.00 0.09 0.00 0.00 57.88 57.62 2h5m h LEU 23 Cb 1.17 0.00 -0.23 0.00 0.09 0.00 0.00 40.66 41.69 2h5m h LEU 23 CO 0.76 0.25 0.22 0.00 0.09 0.00 0.00 178.44 179.76 2h5m s ALA 24 N -3.37 -1.93 -0.02 1.53 0.00 -1.06 0.56 121.76 117.46 2h5m s ALA 24 Ca 0.03 2.12 -0.01 0.00 0.00 0.00 0.00 51.96 54.10 2h5m s ALA 24 Cb 0.08 -1.39 0.03 0.00 0.00 0.00 0.00 23.12 21.84 2h5m s ALA 24 CO 0.67 -0.32 0.05 -1.83 0.00 0.00 0.00 175.76 174.32 2h5m s GLU 25 N 0.81 -0.01 -0.10 0.00 -1.05 0.60 -0.03 118.70 118.92 2h5m s GLU 25 Ca -0.03 0.19 0.03 0.00 -0.15 0.00 0.00 54.97 55.01 2h5m s GLU 25 Cb -0.05 -0.20 0.01 0.00 -0.44 0.00 0.00 34.13 33.45 2h5m s GLU 25 CO -0.09 -0.14 -0.21 -1.50 0.95 0.00 0.00 175.26 174.27 2h5m s ILE 26 N 0.93 1.83 -0.07 1.83 2.07 -0.08 -0.95 121.20 126.75 2h5m s ILE 26 Ca -0.08 -0.87 0.03 0.00 -1.41 0.00 0.00 60.65 58.32 2h5m s ILE 26 Cb -0.11 -1.60 -0.02 0.00 0.13 0.00 0.00 42.46 40.86 2h5m s ILE 26 CO -0.03 0.51 -0.17 0.42 -1.91 0.00 0.00 174.94 173.76 2h5m s THR 27 N 0.52 2.82 -0.02 4.00 -4.23 -0.25 -1.11 115.64 117.37 2h5m s THR 27 Ca -0.16 -0.79 0.02 0.00 -1.18 0.00 0.00 61.69 59.58 2h5m s THR 27 Cb -0.17 -2.11 0.01 0.00 1.34 0.00 0.00 72.50 71.57 2h5m s THR 27 CO 0.06 0.57 -0.06 -0.72 -0.54 0.00 0.00 174.62 173.93 2h5m s TYR 28 N -0.37 0.65 0.01 3.99 1.13 -0.98 -0.40 117.35 121.38 2h5m s TYR 28 Ca 0.03 -0.14 0.07 0.00 -1.41 0.00 0.00 57.07 55.62 2h5m s TYR 28 Cb -0.12 -0.49 -0.03 0.00 -1.10 0.00 0.00 41.96 40.22 2h5m s TYR 28 CO 0.02 -0.08 -0.22 1.03 -2.51 0.00 0.00 175.55 173.79 2h5m s ARG 29 N 0.27 2.09 -0.64 -3.49 0.52 -0.09 -4.78 118.95 112.83 2h5m s ARG 29 Ca -0.03 -0.95 -0.25 0.00 -0.52 0.00 0.00 55.73 53.98 2h5m s ARG 29 Cb -0.07 -2.12 0.04 0.00 0.52 0.00 0.00 34.95 33.32 2h5m s ARG 29 CO -0.00 0.55 1.10 -0.06 0.02 0.00 0.00 175.30 176.91 2h5m s PHE 30 N -0.76 2.57 -0.03 -0.53 0.40 -1.26 -1.14 117.98 117.23 2h5m s PHE 30 Ca 0.12 -0.09 0.12 0.00 -0.60 0.00 0.00 56.93 56.48 2h5m s PHE 30 Cb -0.10 -4.38 -0.22 0.00 0.51 0.00 0.00 43.02 38.82 2h5m s PHE 30 CO 0.02 -1.70 0.75 -0.39 0.70 0.00 0.00 175.22 174.60 2h5m h VAL 31 N 6.03 0.94 -0.23 -0.44 -1.51 -1.83 -3.40 116.25 115.81 2h5m h VAL 31 Ca -0.27 -2.76 -0.21 0.00 -1.23 0.00 0.00 66.70 62.23 2h5m h VAL 31 Cb 1.06 2.45 -0.33 0.00 -2.13 0.00 0.00 31.29 32.35 2h5m h VAL 31 CO 1.19 0.53 -0.87 -0.67 -1.23 0.00 0.00 177.57 176.52 2h5m n ASP 32 N -3.08 0.67 0.00 4.19 2.03 -1.20 -5.02 116.55 114.14 2h5m n ASP 32 Ca -0.14 -2.06 0.00 0.00 0.52 0.00 0.00 54.79 53.11 2h5m n ASP 32 Cb 1.03 -0.15 0.00 0.00 -0.72 0.00 0.00 41.12 41.27 2h5m n ASP 32 CO 0.00 0.00 0.00 -3.20 -1.92 0.00 0.00 177.20 172.08 2h5m n ASN 33 N -0.56 0.00 -0.18 1.67 2.85 -1.26 -3.54 115.26 114.24 2h5m n ASN 33 Ca -0.01 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.47 2h5m n ASN 33 Cb 0.87 0.00 0.01 0.00 1.24 0.00 0.00 39.78 41.90 2h5m n ASN 33 CO 0.00 0.00 0.00 0.59 -2.11 0.00 0.00 177.26 175.74 2h5m n ASN 34 N 0.95 0.41 -3.78 1.20 4.13 -1.26 -4.56 115.26 112.35 2h5m n ASN 34 Ca 0.00 -2.01 -0.26 0.00 1.68 0.00 0.00 54.58 53.99 2h5m n ASN 34 Cb 0.00 -0.15 -0.17 0.00 -1.54 0.00 0.00 39.78 37.92 2h5m n ASN 34 CO 0.00 0.00 0.00 -1.61 0.28 0.00 0.00 177.26 175.93 2h5m s GLU 35 N -1.71 0.81 -0.20 3.52 2.02 -1.23 0.02 118.70 121.93 2h5m s GLU 35 Ca 0.02 -0.30 -0.03 0.00 0.02 0.00 0.00 54.97 54.67 2h5m s GLU 35 Cb 0.01 -1.79 -0.01 0.00 0.10 0.00 0.00 34.13 32.43 2h5m s GLU 35 CO 0.01 -0.51 -0.05 0.96 0.02 0.00 0.00 175.26 175.69 2h5m s ILE 36 N 1.84 3.46 -0.24 -1.63 -4.36 -0.16 -2.18 121.20 117.94 2h5m s ILE 36 Ca 0.01 -0.48 -0.08 0.00 -0.26 0.00 0.00 60.65 59.85 2h5m s ILE 36 Cb -0.15 -2.55 -0.03 0.00 1.25 0.00 0.00 42.46 40.97 2h5m s ILE 36 CO -0.07 0.45 0.08 0.21 0.24 0.00 0.00 174.94 175.84 2h5m s ASN 37 N 1.12 5.33 -0.27 4.36 2.47 -0.29 -1.85 114.94 125.80 2h5m s ASN 37 Ca 0.02 -0.12 -0.29 0.00 0.42 0.00 0.00 52.86 52.89 2h5m s ASN 37 Cb -0.15 -1.95 -0.00 0.00 -1.45 0.00 0.00 41.25 37.70 2h5m s ASN 37 CO -0.00 0.02 1.35 -0.63 -3.72 0.00 0.00 177.10 174.11 2h5m s ILE 38 N 1.32 4.07 -0.06 -5.21 1.01 0.36 -0.91 121.20 121.79 2h5m s ILE 38 Ca 0.05 1.22 -0.11 0.00 0.00 0.00 0.00 60.65 61.82 2h5m s ILE 38 Cb -0.15 -4.06 -0.06 0.00 0.01 0.00 0.00 42.46 38.20 2h5m s ILE 38 CO 0.04 -0.41 0.43 -0.78 0.00 0.00 0.00 174.94 174.22 2h5m h ASP 39 N 9.44 -0.31 -5.19 3.58 3.58 -1.07 -2.75 116.42 123.71 2h5m h ASP 39 Ca -0.27 -0.00 -0.10 0.00 0.42 0.00 0.00 57.03 57.07 2h5m h ASP 39 Cb 1.11 0.08 -0.14 0.00 1.72 0.00 0.00 39.33 42.09 2h5m h ASP 39 CO 1.02 0.15 -0.50 -1.38 -2.88 0.00 0.00 179.24 175.65 2h5m s HIS 40 N -2.76 0.31 -0.25 0.28 -3.43 -1.24 -4.43 115.29 103.77 2h5m s HIS 40 Ca -0.06 -0.79 -0.03 0.00 -0.80 0.00 0.00 55.06 53.39 2h5m s HIS 40 Cb 0.01 -0.20 0.11 0.00 -1.43 0.00 0.00 32.58 31.07 2h5m s HIS 40 CO 0.17 -0.47 0.25 0.99 -2.00 0.00 0.00 174.74 173.68 2h5m s THR 41 N -3.86 -0.34 0.01 -5.38 2.01 -1.26 -1.09 115.64 105.74 2h5m s THR 41 Ca 0.06 -0.32 0.06 0.00 0.31 0.00 0.00 61.69 61.79 2h5m s THR 41 Cb 0.06 -0.83 -0.03 0.00 0.01 0.00 0.00 72.50 71.71 2h5m s THR 41 CO -0.10 -0.36 -0.18 -0.83 -0.69 0.00 0.00 174.62 172.46 2h5m s GLY 42 N 2.32 1.53 -0.06 4.40 0.00 -0.13 -4.92 107.32 110.46 2h5m s GLY 42 Ca 0.08 -1.13 -0.00 0.00 0.00 0.00 0.00 44.72 43.67 2h5m s GLY 42 CO -0.23 -0.99 -0.02 0.14 0.00 0.00 0.00 173.10 172.00 2h5m s VAL 43 N -0.84 0.45 -0.79 1.40 1.01 -1.26 -0.29 120.40 120.07 2h5m s VAL 43 Ca 0.13 -0.01 -0.22 0.00 0.00 0.00 0.00 61.98 61.88 2h5m s VAL 43 Cb -0.10 -0.54 0.07 0.00 0.00 0.00 0.00 36.38 35.81 2h5m s VAL 43 CO 0.03 0.24 1.13 -0.44 0.00 0.00 0.00 175.10 176.06 2h5m s SER 44 N 1.39 6.33 -0.21 3.32 0.01 0.19 -4.93 113.70 119.80 2h5m s SER 44 Ca -0.04 -1.22 -0.04 0.00 1.31 0.00 0.00 55.95 55.97 2h5m s SER 44 Cb -0.13 -2.46 0.11 0.00 0.21 0.00 0.00 66.02 63.74 2h5m s SER 44 CO -0.03 -1.43 0.30 -0.62 0.41 0.00 0.00 173.24 171.87 2h5m s ASP 45 N 3.88 0.76 0.00 2.44 2.15 -1.26 -4.92 116.67 119.72 2h5m s ASP 45 Ca 0.30 0.07 0.26 0.00 0.43 0.00 0.00 52.55 53.61 2h5m s ASP 45 Cb -0.10 0.75 0.57 0.00 -0.30 0.00 0.00 42.92 43.84 2h5m s ASP 45 CO 0.03 -0.30 1.46 -0.62 -0.17 0.00 0.00 175.17 175.57 2h5m n GLU 46 N 5.34 1.60 -0.12 4.34 4.71 -1.26 -4.29 120.64 130.97 2h5m n GLU 46 Ca -0.05 -1.14 -0.24 0.00 -0.01 0.00 0.00 57.16 55.72 2h5m n GLU 46 Cb 0.50 -1.48 -0.09 0.00 -1.01 0.00 0.00 31.44 29.36 2h5m n GLU 46 CO 0.00 0.00 0.00 1.28 0.09 0.00 0.00 177.13 178.50 2h5m n LEU 47 N 0.30 1.92 0.00 -4.62 4.32 -1.26 -5.08 117.00 112.58 2h5m n LEU 47 Ca 0.15 0.38 0.00 0.00 -0.02 0.00 0.00 56.01 56.51 2h5m n LEU 47 Cb 0.44 -0.85 0.00 0.00 -1.62 0.00 0.00 43.42 41.39 2h5m n LEU 47 CO 0.20 0.34 0.00 0.61 -1.22 0.00 0.00 177.39 177.32 2h5m n GLY 48 N 1.34 0.80 0.00 -0.72 0.00 -1.26 -5.04 105.19 100.31 2h5m n GLY 48 Ca -0.41 -0.75 0.00 0.00 0.00 0.00 0.00 46.02 44.86 2h5m n GLY 48 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2h5m n GLY 49 N 0.00 0.00 3.72 -0.02 0.00 -1.26 -5.14 105.19 102.49 2h5m n GLY 49 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 2h5m n GLY 49 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 2h5m s GLN 50 N 0.00 4.16 0.00 1.61 2.00 -1.26 -4.89 119.66 121.28 2h5m s GLN 50 Ca 0.00 2.51 0.28 0.00 -2.00 0.00 0.00 55.36 56.14 2h5m s GLN 50 Cb 0.00 -3.11 0.98 0.00 0.80 0.00 0.00 33.01 31.69 2h5m s GLN 50 CO 0.00 -0.69 1.70 0.41 -0.50 0.00 0.00 175.29 176.21 2h5m n GLY 51 N 3.86 -0.45 0.28 2.59 0.00 -1.26 -4.04 105.19 106.17 2h5m n GLY 51 Ca 0.15 -0.39 0.08 0.00 0.00 0.00 0.00 46.02 45.85 2h5m n GLY 51 CO 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 173.32 172.93 2h5m h VAL 52 N 1.49 1.01 -0.12 1.61 -1.51 -1.97 -1.72 116.25 115.04 2h5m h VAL 52 Ca 0.00 -0.05 -0.04 0.00 -1.23 0.00 0.00 66.70 65.38 2h5m h VAL 52 Cb 0.46 0.85 -0.01 0.00 -2.13 0.00 0.00 31.29 30.46 2h5m h VAL 52 CO 0.00 0.03 -0.11 1.23 -1.23 0.00 0.00 177.57 177.48 2h5m h GLY 53 N 0.15 0.20 1.05 5.19 0.00 -1.96 -2.07 103.07 105.63 2h5m h GLY 53 Ca 0.06 -0.11 -0.19 0.00 0.00 0.00 0.00 47.33 47.08 2h5m h GLY 53 CO -0.01 0.11 -0.63 0.50 0.00 0.00 0.00 176.54 176.50 2h5m h LYS 54 N 0.18 0.70 -0.37 4.80 6.56 -1.60 -2.86 116.57 123.97 2h5m h LYS 54 Ca 0.04 -0.55 -0.04 0.00 -1.06 0.00 0.00 60.65 59.04 2h5m h LYS 54 Cb 0.32 0.11 -0.02 0.00 -0.57 0.00 0.00 32.23 32.07 2h5m h LYS 54 CO 0.02 1.16 0.04 0.87 -2.06 0.00 0.00 179.45 179.48 2h5m h LYS 55 N 0.39 0.56 0.22 3.15 1.57 -1.38 0.27 116.57 121.35 2h5m h LYS 55 Ca -0.04 -0.11 -0.01 0.00 -1.87 0.00 0.00 60.65 58.62 2h5m h LYS 55 Cb 1.26 -0.09 0.00 0.00 0.08 0.00 0.00 32.23 33.49 2h5m h LYS 55 CO 0.13 0.56 -0.11 -0.07 -0.57 0.00 0.00 179.45 179.39 2h5m h LEU 56 N 0.55 -0.25 -0.93 2.94 3.38 -1.35 -1.98 115.31 117.68 2h5m h LEU 56 Ca 0.12 -0.14 -0.07 0.00 0.09 0.00 0.00 57.88 57.88 2h5m h LEU 56 Cb 0.28 0.06 -0.02 0.00 0.09 0.00 0.00 40.66 41.08 2h5m h LEU 56 CO 0.00 -0.00 0.03 0.25 0.09 0.00 0.00 178.44 178.81 2h5m h LEU 57 N -0.50 0.78 -1.04 1.67 5.85 -1.30 -2.54 115.31 118.23 2h5m h LEU 57 Ca -0.03 -0.18 0.03 0.00 0.84 0.00 0.00 57.88 58.54 2h5m h LEU 57 Cb 0.38 -0.21 -0.05 0.00 0.37 0.00 0.00 40.66 41.14 2h5m h LEU 57 CO 0.05 0.83 0.65 0.50 -0.34 0.00 0.00 178.44 180.12 2h5m h LYS 58 N 0.77 1.23 -0.57 1.25 3.11 -0.84 0.23 116.57 121.75 2h5m h LYS 58 Ca 0.15 -0.07 -0.07 0.00 -2.81 0.00 0.00 60.65 57.85 2h5m h LYS 58 Cb 0.42 -0.28 -0.02 0.00 -1.00 0.00 0.00 32.23 31.36 2h5m h LYS 58 CO 0.02 0.81 0.09 0.00 -2.81 0.00 0.00 179.45 177.56 2h5m h ALA 59 N 1.42 0.75 -0.07 5.00 0.00 -0.95 0.16 119.26 125.58 2h5m h ALA 59 Ca 0.38 -0.25 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 2h5m h ALA 59 Cb -0.04 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 17.54 2h5m h ALA 59 CO -0.11 0.50 0.01 0.28 0.00 0.00 0.00 179.25 179.93 2h5m h VAL 60 N 0.83 1.22 -0.50 0.00 2.07 -1.11 -1.08 116.25 117.68 2h5m h VAL 60 Ca 0.17 -0.66 -0.00 0.00 0.82 0.00 0.00 66.70 67.03 2h5m h VAL 60 Cb 0.41 1.53 -0.02 0.00 -1.52 0.00 0.00 31.29 31.69 2h5m h VAL 60 CO 0.01 0.18 0.31 0.58 0.02 0.00 0.00 177.57 178.68 2h5m h VAL 61 N -0.13 1.15 -0.37 2.57 2.07 -0.88 0.20 116.25 120.85 2h5m h VAL 61 Ca 0.02 -0.32 -0.01 0.00 0.82 0.00 0.00 66.70 67.22 2h5m h VAL 61 Cb 0.28 0.45 -0.02 0.00 -1.52 0.00 0.00 31.29 30.49 2h5m h VAL 61 CO 0.00 0.15 0.21 -0.08 0.02 0.00 0.00 177.57 177.87 2h5m h GLU 62 N 0.68 0.51 -0.46 1.57 4.81 -0.91 -0.32 114.58 120.47 2h5m h GLU 62 Ca 0.18 -0.06 -0.11 0.00 -0.13 0.00 0.00 59.36 59.24 2h5m h GLU 62 Cb -0.03 -0.10 -0.02 0.00 0.63 0.00 0.00 28.75 29.23 2h5m h GLU 62 CO -0.04 0.41 -0.16 1.25 -0.73 0.00 0.00 179.01 179.74 2h5m h HIS 63 N 0.48 0.98 -0.04 0.92 2.76 -0.91 -2.77 115.15 116.57 2h5m h HIS 63 Ca 0.13 -0.21 -0.08 0.00 -2.20 0.00 0.00 60.37 58.01 2h5m h HIS 63 Cb 0.04 -0.24 -0.01 0.00 1.55 0.00 0.00 27.41 28.75 2h5m h HIS 63 CO -0.03 0.97 -0.36 0.00 -1.30 0.00 0.00 177.93 177.21 2h5m h ALA 64 N 1.04 1.32 -0.30 5.26 0.00 -0.30 -1.27 119.26 125.00 2h5m h ALA 64 Ca 0.12 -0.35 -0.09 0.00 0.00 0.00 0.00 54.91 54.59 2h5m h ALA 64 Cb 0.69 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.40 2h5m h ALA 64 CO 0.05 0.49 -0.17 -0.09 0.00 0.00 0.00 179.25 179.54 2h5m h ARG 65 N 0.08 0.65 -0.07 0.00 9.65 -0.79 0.22 114.38 124.12 2h5m h ARG 65 Ca 0.01 -0.29 -0.20 0.00 -1.10 0.00 0.00 59.98 58.40 2h5m h ARG 65 Cb 0.68 -0.01 -0.00 0.00 -1.39 0.00 0.00 29.97 29.25 2h5m h ARG 65 CO 0.05 0.88 -0.79 0.93 2.80 0.00 0.00 179.97 183.84 2h5m h GLU 66 N 0.40 0.45 -0.09 0.20 5.08 -1.35 -3.19 114.58 116.07 2h5m h GLU 66 Ca 0.06 -0.40 0.00 0.00 -1.00 0.00 0.00 59.36 58.03 2h5m h GLU 66 Cb 0.70 0.09 0.00 0.00 0.50 0.00 0.00 28.75 30.04 2h5m h GLU 66 CO 0.05 1.04 0.00 0.09 -1.00 0.00 0.00 179.01 179.19 2h5m n ASN 67 N -3.82 2.26 -3.40 1.42 3.02 -0.49 -4.97 115.26 109.27 2h5m n ASN 67 Ca -0.05 -1.76 -0.17 0.00 -0.03 0.00 0.00 54.58 52.57 2h5m n ASN 67 Cb 0.74 -0.05 0.03 0.00 -0.61 0.00 0.00 39.78 39.89 2h5m n ASN 67 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 2h5m n ASN 68 N 0.75 -6.36 -4.51 6.41 2.85 0.17 -4.99 115.26 109.57 2h5m n ASN 68 Ca 0.17 -0.64 -0.33 0.00 -0.11 0.00 0.00 54.58 53.67 2h5m n ASN 68 Cb 0.46 -4.17 -0.12 0.00 1.24 0.00 0.00 39.78 37.19 2h5m n ASN 68 CO 0.00 0.00 0.00 -0.76 -2.11 0.00 0.00 177.26 174.39 2h5m s LEU 69 N -5.23 2.96 -0.16 1.20 1.43 0.55 -4.85 118.68 114.57 2h5m s LEU 69 Ca 0.26 -0.13 -0.25 0.00 -1.03 0.00 0.00 54.13 52.98 2h5m s LEU 69 Cb -0.07 -1.63 -0.02 0.00 0.03 0.00 0.00 46.19 44.50 2h5m s LEU 69 CO 0.80 0.32 0.80 -0.54 0.23 0.00 0.00 176.35 177.97 2h5m s LYS 70 N -0.59 4.30 -0.13 1.70 1.02 0.10 -4.77 119.74 121.37 2h5m s LYS 70 Ca 0.09 0.97 -0.14 0.00 0.02 0.00 0.00 55.97 56.91 2h5m s LYS 70 Cb -0.12 -3.56 -0.05 0.00 -0.52 0.00 0.00 37.83 33.58 2h5m s LYS 70 CO 0.02 -0.29 0.31 0.42 -0.92 0.00 0.00 175.35 174.89 2h5m s ILE 71 N 2.01 5.27 -0.02 2.17 1.01 -0.70 -0.99 121.20 129.95 2h5m s ILE 71 Ca 0.37 0.60 0.00 0.00 0.00 0.00 0.00 60.65 61.62 2h5m s ILE 71 Cb -0.17 -3.64 0.03 0.00 0.01 0.00 0.00 42.46 38.69 2h5m s ILE 71 CO 0.13 0.43 0.02 0.27 0.00 0.00 0.00 174.94 175.79 2h5m s ILE 72 N 0.15 -0.02 0.06 2.92 -4.36 -0.77 -2.41 121.20 116.77 2h5m s ILE 72 Ca 0.18 0.20 0.09 0.00 -0.26 0.00 0.00 60.65 60.86 2h5m s ILE 72 Cb -0.14 -0.11 -0.03 0.00 1.25 0.00 0.00 42.46 43.43 2h5m s ILE 72 CO 0.06 0.10 -0.25 0.00 0.24 0.00 0.00 174.94 175.09 2h5m s ALA 73 N 1.06 2.13 -0.51 2.27 0.00 -1.26 -0.49 121.76 124.97 2h5m s ALA 73 Ca -0.09 -1.24 0.08 0.00 0.00 0.00 0.00 51.96 50.71 2h5m s ALA 73 Cb -0.13 -0.43 -0.06 0.00 0.00 0.00 0.00 23.12 22.51 2h5m s ALA 73 CO -0.03 0.50 0.42 0.43 0.00 0.00 0.00 175.76 177.07 2h5m n SER 74 N 1.67 0.62 -4.79 0.00 7.64 -1.03 -4.84 113.62 112.89 2h5m n SER 74 Ca -0.17 -0.81 -0.38 0.00 1.01 0.00 0.00 58.87 58.52 2h5m n SER 74 Cb 0.52 0.82 -0.06 0.00 -1.01 0.00 0.00 64.21 64.48 2h5m n SER 74 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2h5m h SER 76 N 5.39 0.10 0.42 0.00 0.02 -1.96 0.62 113.55 118.13 2h5m h SER 76 Ca -0.47 0.06 -0.02 0.00 -0.84 0.00 0.00 61.79 60.52 2h5m h SER 76 Cb 1.20 0.06 0.00 0.00 0.14 0.00 0.00 62.40 63.81 2h5m h SER 76 CO 0.67 0.09 -0.20 0.15 -1.14 0.00 0.00 176.83 176.40 2h5m h PHE 77 N 0.27 -0.52 -0.53 3.45 3.57 -1.94 0.77 116.94 122.01 2h5m h PHE 77 Ca 0.20 -0.01 0.02 0.00 3.53 0.00 0.00 57.97 61.71 2h5m h PHE 77 Cb 0.21 0.17 -0.03 0.00 2.79 0.00 0.00 35.95 39.09 2h5m h PHE 77 CO -0.17 -0.26 0.32 0.00 -2.23 0.00 0.00 178.31 175.97 2h5m h ALA 78 N -0.16 0.68 -0.30 2.41 0.00 -1.89 0.14 119.26 120.14 2h5m h ALA 78 Ca -0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.83 2h5m h ALA 78 Cb 0.50 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 2h5m h ALA 78 CO 0.09 0.03 0.16 -0.22 0.00 0.00 0.00 179.25 179.31 2h5m h LYS 79 N 0.63 0.41 -0.65 0.00 3.64 -0.82 0.51 116.57 120.30 2h5m h LYS 79 Ca 0.21 -0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.54 2h5m h LYS 79 Cb 0.02 -0.08 -0.03 0.00 -0.41 0.00 0.00 32.23 31.72 2h5m h LYS 79 CO -0.09 0.36 0.42 1.25 -2.27 0.00 0.00 179.45 179.12 2h5m h HIS 80 N 0.36 0.83 -0.34 1.91 2.76 -0.42 -0.33 115.15 119.93 2h5m h HIS 80 Ca 0.10 0.01 -0.04 0.00 -2.20 0.00 0.00 60.37 58.25 2h5m h HIS 80 Cb 0.07 -0.28 -0.01 0.00 1.55 0.00 0.00 27.41 28.74 2h5m h HIS 80 CO -0.03 0.54 0.06 0.52 -1.30 0.00 0.00 177.93 177.72 2h5m h MET 81 N 0.88 0.56 -0.47 5.26 2.86 -0.41 0.76 114.93 124.37 2h5m h MET 81 Ca 0.24 -0.15 -0.08 0.00 -2.06 0.00 0.00 59.70 57.65 2h5m h MET 81 Cb -0.08 -0.07 -0.02 0.00 0.06 0.00 0.00 31.60 31.50 2h5m h MET 81 CO -0.05 0.63 -0.03 -0.07 1.06 0.00 0.00 176.91 178.45 2h5m h LEU 82 N 0.39 0.77 -0.05 1.22 3.38 -0.67 -0.96 115.31 119.39 2h5m h LEU 82 Ca 0.10 -0.20 0.00 0.00 0.09 0.00 0.00 57.88 57.88 2h5m h LEU 82 Cb 0.34 -0.21 0.00 0.00 0.09 0.00 0.00 40.66 40.89 2h5m h LEU 82 CO 0.01 0.85 0.00 -0.33 0.09 0.00 0.00 178.44 179.06 2h5m h GLU 83 N 0.74 0.00 0.00 1.13 5.08 -0.91 -3.30 114.58 117.32 2h5m h GLU 83 Ca 0.14 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.48 2h5m h GLU 83 Cb 0.49 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.74 2h5m h GLU 83 CO 0.02 0.00 -0.09 -0.22 -1.00 0.00 0.00 179.01 177.72 2h5m h LYS 84 N 0.00 0.00 -6.57 2.33 3.64 -0.12 -3.43 116.57 112.41 2h5m h LYS 84 Ca 0.00 0.00 -0.56 0.00 -1.27 0.00 0.00 60.65 58.82 2h5m h LYS 84 Cb 0.78 0.00 -0.07 0.00 -0.41 0.00 0.00 32.23 32.53 2h5m h LYS 84 CO 0.00 0.73 0.91 -2.00 -2.27 0.00 0.00 179.45 176.82 2h5m s GLU 85 N -2.07 3.84 0.42 1.90 2.56 -0.43 -4.89 118.70 120.02 2h5m s GLU 85 Ca -0.15 0.75 0.10 0.00 0.00 0.00 0.00 54.97 55.67 2h5m s GLU 85 Cb -0.02 -3.85 0.89 0.00 2.00 0.00 0.00 34.13 33.15 2h5m s GLU 85 CO 0.50 -1.22 2.00 0.22 -0.56 0.00 0.00 175.26 176.20 2h5m h ASP 86 N 8.88 0.26 0.32 -1.70 3.58 -1.85 -1.74 116.42 124.18 2h5m h ASP 86 Ca -0.22 -0.03 -0.03 0.00 0.42 0.00 0.00 57.03 57.17 2h5m h ASP 86 Cb 1.06 -0.07 -0.00 0.00 1.72 0.00 0.00 39.33 42.04 2h5m h ASP 86 CO 1.09 0.31 -0.14 0.28 -2.88 0.00 0.00 179.24 177.91 2h5m h SER 87 N 0.28 0.00 0.96 2.28 0.02 -1.91 -2.07 113.55 113.11 2h5m h SER 87 Ca 0.07 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.02 2h5m h SER 87 Cb 0.19 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.73 2h5m h SER 87 CO 0.00 0.14 -0.79 1.88 -1.14 0.00 0.00 176.83 176.92 2h5m h TYR 88 N 0.00 0.00 0.00 3.45 0.05 -1.58 -3.33 116.97 115.56 2h5m h TYR 88 Ca -0.00 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.78 2h5m h TYR 88 Cb 0.33 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.07 2h5m h TYR 88 CO 0.00 0.00 0.00 1.04 -1.05 0.00 0.00 178.16 178.15 2h5m n GLN 89 N -2.42 0.48 0.07 4.88 6.02 -0.78 -1.58 117.38 124.05 2h5m n GLN 89 Ca 0.02 0.05 -0.04 0.00 -0.01 0.00 0.00 57.00 57.01 2h5m n GLN 89 Cb 0.50 -1.50 -0.08 0.00 1.02 0.00 0.00 30.24 30.18 2h5m n GLN 89 CO 0.00 0.00 0.00 0.22 -1.01 0.00 0.00 177.06 176.27 2h5m h ASP 90 N 0.00 0.00 0.00 1.08 3.58 -1.67 -3.32 116.42 116.09 2h5m h ASP 90 Ca 0.00 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 2h5m h ASP 90 Cb 0.11 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.16 2h5m h ASP 90 CO 0.00 0.85 -1.34 1.33 -2.88 0.00 0.00 179.24 177.20 2h5m n VAL 91 N -3.28 0.00 -3.66 2.25 0.24 -1.05 -4.94 118.33 107.90 2h5m n VAL 91 Ca -0.01 -0.28 -0.36 0.00 -2.04 0.00 0.00 64.34 61.65 2h5m n VAL 91 Cb 0.89 0.44 -0.08 0.00 -1.47 0.00 0.00 33.84 33.61 2h5m n VAL 91 CO 0.00 0.00 0.00 -0.47 -2.14 0.00 0.00 176.83 174.22 2h5m s TYR 92 N -2.78 3.39 -0.07 6.34 5.04 -0.62 -1.73 117.35 126.93 2h5m s TYR 92 Ca -0.02 0.37 0.01 0.00 -2.44 0.00 0.00 57.07 54.98 2h5m s TYR 92 Cb 0.10 -2.24 -0.04 0.00 0.35 0.00 0.00 41.96 40.12 2h5m s TYR 92 CO 0.59 0.20 -0.05 1.47 -1.34 0.00 0.00 175.55 176.42 2h5m n LEU 93 N 3.79 2.78 0.00 6.97 -0.00 -1.01 -4.66 117.00 124.88 2h5m n LEU 93 Ca -0.15 -0.03 0.00 0.00 -0.00 0.00 0.00 56.01 55.83 2h5m n LEU 93 Cb 0.52 -0.21 0.00 0.00 -0.00 0.00 0.00 43.42 43.73 2h5m n LEU 93 CO 0.37 0.58 0.00 0.61 -0.00 0.00 0.00 177.39 178.95 2h5m n GLY 94 N 3.15 0.75 3.76 1.47 0.00 -1.19 -4.73 105.19 108.39 2h5m n GLY 94 Ca -0.11 -0.84 -0.38 0.00 0.00 0.00 0.00 46.02 44.68 2h5m n GLY 94 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2h5m s LEU 95 N 0.00 4.36 0.00 0.99 1.02 -1.26 -4.93 118.68 118.86 2h5m s LEU 95 Ca 0.00 0.93 0.28 0.00 0.02 0.00 0.00 54.13 55.36 2h5m s LEU 95 Cb 0.00 -2.72 1.02 0.00 0.02 0.00 0.00 46.19 44.51 2h5m s LEU 95 CO 0.00 0.10 1.75 -0.62 0.02 0.00 0.00 176.35 177.60 2h5m n GLU 96 N 3.01 0.33 -3.76 1.70 1.02 -1.26 -4.81 120.64 116.88 2h5m n GLU 96 Ca -0.09 -0.12 -0.13 0.00 -0.02 0.00 0.00 57.16 56.80 2h5m n GLU 96 Cb 0.52 -1.50 -0.10 0.00 -0.02 0.00 0.00 31.44 30.34 2h5m n GLU 96 CO 0.00 0.00 0.00 -1.58 1.18 0.00 0.00 177.13 176.73 2h5m s HIS 97 N -2.75 -0.31 -0.76 -0.32 2.46 -1.26 -5.08 115.29 107.27 2h5m s HIS 97 Ca 0.20 0.70 -0.25 0.00 0.47 0.00 0.00 55.06 56.17 2h5m s HIS 97 Cb 0.19 0.12 -0.04 0.00 -0.13 0.00 0.00 32.58 32.72 2h5m s HIS 97 CO 0.55 -0.25 1.94 -1.58 -2.47 0.00 0.00 174.74 172.92 2h5m s HIS 98 N -0.34 1.70 -0.18 3.88 2.46 -1.26 -4.93 115.29 116.62 2h5m s HIS 98 Ca -0.05 0.77 -0.21 0.00 0.47 0.00 0.00 55.06 56.04 2h5m s HIS 98 Cb -0.03 -4.03 -0.03 0.00 -0.13 0.00 0.00 32.58 28.36 2h5m s HIS 98 CO 0.02 -2.02 0.63 -1.58 -2.47 0.00 0.00 174.74 169.33 2h5m s HIS 99 N 9.84 3.41 0.03 3.88 5.04 -1.26 -5.03 115.29 131.19 2h5m s HIS 99 Ca 0.70 0.97 -0.30 0.00 -1.54 0.00 0.00 55.06 54.89 2h5m s HIS 99 Cb -0.10 -2.79 -0.06 0.00 0.04 0.00 0.00 32.58 29.68 2h5m s HIS 99 CO 0.10 -0.12 1.33 -1.58 -2.34 0.00 0.00 174.74 172.13 2h5m s HIS 100 N 1.70 3.09 0.56 3.88 2.46 -1.26 -4.97 115.29 120.75 2h5m s HIS 100 Ca 0.30 1.00 -0.20 0.00 0.47 0.00 0.00 55.06 56.63 2h5m s HIS 100 Cb -0.16 -3.58 -0.06 0.00 -0.13 0.00 0.00 32.58 28.65 2h5m s HIS 100 CO 0.11 -2.04 1.03 -2.39 -2.47 0.00 0.00 174.74 168.99 2h5m n HIS 101 N 4.80 1.11 0.33 3.88 1.44 -1.26 -5.31 115.22 120.20 2h5m n HIS 101 Ca 0.12 0.45 0.03 0.00 -2.01 0.00 0.00 57.72 56.31 2h5m n HIS 101 Cb 0.44 -2.19 0.15 0.00 0.12 0.00 0.00 29.99 28.52 2h5m n HIS 101 CO 0.00 0.00 0.00 0.72 -2.81 0.00 0.00 176.34 174.25