#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2h5m s SER 2 N 0.00 6.82 -0.06 7.83 0.01 -1.26 -4.64 113.70 122.40 2h5m s SER 2 Ca 0.00 -2.41 -0.03 0.00 1.31 0.00 0.00 55.95 54.82 2h5m s SER 2 Cb 0.00 -2.46 0.03 0.00 0.21 0.00 0.00 66.02 63.81 2h5m s SER 2 CO 0.00 -1.02 0.14 0.21 0.41 0.00 0.00 173.24 172.98 2h5m s ASN 3 N 3.62 -0.11 0.00 2.44 2.47 -1.26 -5.09 114.94 117.02 2h5m s ASN 3 Ca 0.43 0.29 0.00 0.00 0.42 0.00 0.00 52.86 53.99 2h5m s ASN 3 Cb -0.02 0.19 0.00 0.00 -1.45 0.00 0.00 41.25 39.98 2h5m s ASN 3 CO -0.02 -0.13 0.00 0.00 -3.72 0.00 0.00 177.10 173.23 2h5m n LEU 4 N 4.00 0.00 -1.37 3.21 -0.00 -1.26 -2.23 117.00 119.35 2h5m n LEU 4 Ca -0.24 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 55.77 2h5m n LEU 4 Cb 0.53 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.95 2h5m n LEU 4 CO 0.19 0.00 -0.32 -0.62 -0.00 0.00 0.00 177.39 176.64 2h5m n GLU 5 N 0.00 -3.61 -2.48 1.47 1.02 -1.26 -2.84 120.64 112.94 2h5m n GLU 5 Ca 0.00 2.65 -0.40 0.00 -0.02 0.00 0.00 57.16 59.39 2h5m n GLU 5 Cb 0.00 -2.81 -0.03 0.00 -0.02 0.00 0.00 31.44 28.57 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 -1.13 3.73 -0.03 -3.67 1.01 -1.26 -3.62 121.20 116.24 2h5m s ILE 6 Ca 0.00 -0.00 -0.24 0.00 0.00 0.00 0.00 60.65 60.40 2h5m s ILE 6 Cb 0.00 -4.82 -0.04 0.00 0.01 0.00 0.00 42.46 37.61 2h5m s ILE 6 CO 0.00 -1.74 0.75 -0.54 0.00 0.00 0.00 174.94 173.40 2h5m s LYS 7 N 5.71 4.46 -0.15 2.79 -0.14 0.48 -4.89 119.74 127.99 2h5m s LYS 7 Ca 0.43 0.98 -0.02 0.00 -1.36 0.00 0.00 55.97 56.01 2h5m s LYS 7 Cb -0.06 -3.42 -0.02 0.00 -1.68 0.00 0.00 37.83 32.65 2h5m s LYS 7 CO 0.07 0.12 -0.08 1.14 -0.76 0.00 0.00 175.35 175.84 2h5m s GLN 8 N 0.57 3.50 -0.16 1.68 -2.07 -1.26 -0.18 119.66 121.74 2h5m s GLN 8 Ca 0.39 -0.61 -0.28 0.00 -1.82 0.00 0.00 55.36 53.04 2h5m s GLN 8 Cb -0.19 -2.79 0.08 0.00 -1.09 0.00 0.00 33.01 29.02 2h5m s GLN 8 CO 0.20 0.18 0.76 0.20 -1.32 0.00 0.00 175.29 175.31 2h5m s GLY 9 N 0.49 -0.49 -1.44 2.60 0.00 0.40 -4.97 107.32 103.91 2h5m s GLY 9 Ca -0.06 1.78 -0.10 0.00 0.00 0.00 0.00 44.72 46.34 2h5m s GLY 9 CO 0.04 1.33 0.19 -1.84 0.00 0.00 0.00 173.10 172.81 2h5m n GLU 10 N 1.64 -0.73 -3.41 2.90 0.28 -1.26 -0.25 120.64 119.80 2h5m n GLU 10 Ca -0.16 0.08 -0.24 0.00 -0.16 0.00 0.00 57.16 56.68 2h5m n GLU 10 Cb 0.56 -3.21 0.06 0.00 1.43 0.00 0.00 31.44 30.28 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 -2.64 -6.13 -3.77 -1.84 3.02 -1.26 -4.94 115.26 97.71 2h5m n ASN 11 Ca -0.27 -0.47 -0.13 0.00 -0.03 0.00 0.00 54.58 53.69 2h5m n ASN 11 Cb 0.65 -4.87 -0.12 0.00 -0.61 0.00 0.00 39.78 34.83 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 -6.12 0.27 -0.29 3.52 2.20 0.65 -1.94 119.74 118.04 2h5m s LYS 12 Ca 0.49 0.41 -0.08 0.00 -0.36 0.00 0.00 55.97 56.43 2h5m s LYS 12 Cb -0.22 0.06 -0.01 0.00 -1.51 0.00 0.00 37.83 36.15 2h5m s LYS 12 CO 0.61 -0.07 0.11 -0.06 -0.36 0.00 0.00 175.35 175.57 2h5m s PHE 13 N 0.49 3.14 -0.02 4.03 0.08 -0.47 -0.45 117.98 124.78 2h5m s PHE 13 Ca -0.03 -0.58 0.03 0.00 0.12 0.00 0.00 56.93 56.47 2h5m s PHE 13 Cb -0.04 -2.30 0.00 0.00 -0.57 0.00 0.00 43.02 40.11 2h5m s PHE 13 CO -0.03 -0.44 -0.09 1.52 -0.10 0.00 0.00 175.22 176.08 2h5m s TYR 14 N 1.60 0.96 -0.24 0.36 1.13 0.75 -0.83 117.35 121.08 2h5m s TYR 14 Ca 0.05 -0.23 -0.08 0.00 -1.41 0.00 0.00 57.07 55.39 2h5m s TYR 14 Cb -0.16 -0.68 -0.04 0.00 -1.10 0.00 0.00 41.96 39.98 2h5m s TYR 14 CO 0.05 -0.09 0.09 0.42 -2.51 0.00 0.00 175.55 173.51 2h5m s ILE 15 N 0.13 4.68 0.00 -3.49 1.01 0.89 -0.39 121.20 124.03 2h5m s ILE 15 Ca -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 60.65 60.58 2h5m s ILE 15 Cb -0.08 -3.17 0.00 0.00 0.01 0.00 0.00 42.46 39.22 2h5m s ILE 15 CO 0.00 0.36 0.00 0.61 0.00 0.00 0.00 174.94 175.91 2h5m n GLY 16 N 4.53 1.33 0.09 6.18 0.00 -1.13 -0.80 105.19 115.39 2h5m n GLY 16 Ca -0.16 -0.86 0.13 0.00 0.00 0.00 0.00 46.02 45.14 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 0.69 -3.59 1.61 2.03 -0.94 -4.70 116.55 111.65 2h5m n ASP 17 Ca 0.00 0.54 -0.13 0.00 0.52 0.00 0.00 54.79 55.73 2h5m n ASP 17 Cb 0.00 -0.71 -0.05 0.00 -0.72 0.00 0.00 41.12 39.64 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 -4.29 -0.37 0.29 1.67 2.15 -1.26 -4.91 116.67 109.95 2h5m s ASP 18 Ca 0.11 -0.00 0.00 0.00 0.43 0.00 0.00 52.55 53.09 2h5m s ASP 18 Cb 0.13 0.48 0.52 0.00 -0.30 0.00 0.00 42.92 43.76 2h5m s ASP 18 CO 0.59 -0.77 1.89 -0.33 -0.17 0.00 0.00 175.17 176.39 2h5m h GLU 19 N 2.64 1.01 -0.12 4.34 3.07 -2.00 0.32 114.58 123.86 2h5m h GLU 19 Ca -0.32 -0.06 0.00 0.00 -0.50 0.00 0.00 59.36 58.48 2h5m h GLU 19 Cb 1.23 -0.23 0.00 0.00 -0.84 0.00 0.00 28.75 28.91 2h5m h GLU 19 CO 0.43 0.67 0.00 0.09 -1.40 0.00 0.00 179.01 178.80 2h5m n ASN 20 N -4.51 1.45 -0.72 1.42 4.13 -1.26 -3.40 115.26 112.36 2h5m n ASN 20 Ca 0.15 -1.62 0.04 0.00 1.68 0.00 0.00 54.58 54.83 2h5m n ASN 20 Cb 0.23 -0.07 0.21 0.00 -1.54 0.00 0.00 39.78 38.61 2h5m n ASN 20 CO 0.00 0.00 0.00 0.59 0.28 0.00 0.00 177.26 178.13 2h5m n ASN 21 N 0.16 1.87 -4.56 6.41 3.02 0.08 -4.99 115.26 117.25 2h5m n ASN 21 Ca 0.17 -3.89 -0.40 0.00 -0.03 0.00 0.00 54.58 50.43 2h5m n ASN 21 Cb 0.31 -0.55 -0.03 0.00 -0.61 0.00 0.00 39.78 38.90 2h5m n ASN 21 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 2h5m s ALA 22 N -3.25 2.37 0.27 5.41 0.00 -1.05 -4.11 121.76 121.41 2h5m s ALA 22 Ca 0.39 -0.59 0.03 0.00 0.00 0.00 0.00 51.96 51.79 2h5m s ALA 22 Cb 0.38 -4.24 0.39 0.00 0.00 0.00 0.00 23.12 19.64 2h5m s ALA 22 CO -0.06 -3.59 1.69 -0.07 0.00 0.00 0.00 175.76 173.73 2h5m h LEU 23 N 15.49 0.43 -7.37 0.00 3.38 -1.30 -3.43 115.31 122.51 2h5m h LEU 23 Ca -0.27 -0.17 -0.25 0.00 0.09 0.00 0.00 57.88 57.28 2h5m h LEU 23 Cb 1.15 -0.12 -0.33 0.00 0.09 0.00 0.00 40.66 41.45 2h5m h LEU 23 CO 1.20 0.74 -0.59 0.00 0.09 0.00 0.00 178.44 179.87 2h5m s ALA 24 N -4.34 -0.28 -0.02 1.53 0.00 -1.15 -0.22 121.76 117.29 2h5m s ALA 24 Ca -0.06 0.70 -0.01 0.00 0.00 0.00 0.00 51.96 52.59 2h5m s ALA 24 Cb 0.13 -0.59 0.01 0.00 0.00 0.00 0.00 23.12 22.68 2h5m s ALA 24 CO 0.79 -0.28 0.03 -1.83 0.00 0.00 0.00 175.76 174.48 2h5m s GLU 25 N 1.51 0.01 -0.08 0.00 -1.05 0.32 -0.07 118.70 119.34 2h5m s GLU 25 Ca -0.06 0.11 0.03 0.00 -0.15 0.00 0.00 54.97 54.90 2h5m s GLU 25 Cb -0.12 -0.08 0.01 0.00 -0.44 0.00 0.00 34.13 33.50 2h5m s GLU 25 CO -0.06 -0.07 -0.18 -1.50 0.95 0.00 0.00 175.26 174.40 2h5m s ILE 26 N 0.43 1.56 -0.10 1.83 2.07 -0.01 -1.17 121.20 125.81 2h5m s ILE 26 Ca -0.03 -0.74 -0.00 0.00 -1.41 0.00 0.00 60.65 58.47 2h5m s ILE 26 Cb -0.05 -1.37 -0.03 0.00 0.13 0.00 0.00 42.46 41.14 2h5m s ILE 26 CO -0.01 0.45 -0.07 0.42 -1.91 0.00 0.00 174.94 173.81 2h5m s THR 27 N 0.44 3.61 -0.02 4.00 -4.23 -0.95 -1.36 115.64 117.13 2h5m s THR 27 Ca -0.15 -0.49 0.02 0.00 -1.18 0.00 0.00 61.69 59.89 2h5m s THR 27 Cb -0.16 -2.51 0.00 0.00 1.34 0.00 0.00 72.50 71.18 2h5m s THR 27 CO 0.06 0.56 -0.07 -0.72 -0.54 0.00 0.00 174.62 173.91 2h5m s TYR 28 N -0.33 0.69 -0.00 3.99 1.13 -0.82 -0.34 117.35 121.68 2h5m s TYR 28 Ca 0.04 -0.15 0.07 0.00 -1.41 0.00 0.00 57.07 55.62 2h5m s TYR 28 Cb -0.13 -0.51 -0.03 0.00 -1.10 0.00 0.00 41.96 40.20 2h5m s TYR 28 CO 0.02 -0.07 -0.21 1.03 -2.51 0.00 0.00 175.55 173.82 2h5m s ARG 29 N 0.17 2.17 -1.12 -3.49 0.52 0.38 -4.69 118.95 112.89 2h5m s ARG 29 Ca -0.02 -0.90 -0.20 0.00 -0.52 0.00 0.00 55.73 54.09 2h5m s ARG 29 Cb -0.07 -2.17 0.08 0.00 0.52 0.00 0.00 34.95 33.32 2h5m s ARG 29 CO -0.00 0.57 1.50 -0.06 0.02 0.00 0.00 175.30 177.33 2h5m s PHE 30 N -0.75 2.78 0.01 -0.53 0.40 -1.26 -0.09 117.98 118.53 2h5m s PHE 30 Ca 0.12 -1.28 0.22 0.00 -0.60 0.00 0.00 56.93 55.39 2h5m s PHE 30 Cb -0.10 -4.63 0.70 0.00 0.51 0.00 0.00 43.02 39.50 2h5m s PHE 30 CO 0.01 -1.79 1.73 -0.39 0.70 0.00 0.00 175.22 175.48 2h5m h VAL 31 N 6.08 0.54 -0.27 -0.44 -1.51 -1.65 -3.34 116.25 115.65 2h5m h VAL 31 Ca 0.29 -1.31 -0.22 0.00 -1.23 0.00 0.00 66.70 64.22 2h5m h VAL 31 Cb 0.95 1.92 -0.29 0.00 -2.13 0.00 0.00 31.29 31.74 2h5m h VAL 31 CO 1.38 0.25 -0.75 -0.67 -1.23 0.00 0.00 177.57 176.54 2h5m n ASP 32 N -3.31 0.21 0.00 4.19 2.03 -1.09 -4.99 116.55 113.60 2h5m n ASP 32 Ca 0.01 -2.15 0.00 0.00 0.52 0.00 0.00 54.79 53.17 2h5m n ASP 32 Cb 0.50 0.04 0.00 0.00 -0.72 0.00 0.00 41.12 40.94 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 -0.95 0.00 0.11 1.67 4.05 -1.26 -3.06 115.26 115.81 2h5m n ASN 33 Ca -0.03 0.00 0.12 0.00 0.45 0.00 0.00 54.58 55.12 2h5m n ASN 33 Cb 0.83 0.00 0.13 0.00 1.23 0.00 0.00 39.78 41.97 2h5m n ASN 33 CO 0.00 0.00 0.00 0.78 -3.05 0.00 0.00 177.26 174.99 2h5m h ASN 34 N 0.00 0.00 -3.68 1.20 4.21 -1.94 -3.44 115.58 111.93 2h5m h ASN 34 Ca 0.00 -0.08 -0.63 0.00 1.21 0.00 0.00 56.30 56.80 2h5m h ASN 34 Cb 0.00 0.00 -0.15 0.00 -1.12 0.00 0.00 38.32 37.05 2h5m h ASN 34 CO 0.00 0.04 -0.18 -0.70 -1.29 0.00 0.00 177.43 175.30 2h5m s GLU 35 N -3.24 3.93 -0.19 0.81 2.12 -1.17 0.08 118.70 121.04 2h5m s GLU 35 Ca 0.04 0.02 -0.03 0.00 0.36 0.00 0.00 54.97 55.37 2h5m s GLU 35 Cb 0.10 -3.69 -0.01 0.00 0.26 0.00 0.00 34.13 30.79 2h5m s GLU 35 CO 0.73 -0.36 -0.07 0.96 -0.54 0.00 0.00 175.26 175.98 2h5m s ILE 36 N 2.15 3.31 -0.30 -3.70 -4.36 -0.14 -1.54 121.20 116.62 2h5m s ILE 36 Ca 0.16 -0.53 -0.10 0.00 -0.26 0.00 0.00 60.65 59.92 2h5m s ILE 36 Cb -0.16 -2.48 -0.02 0.00 1.25 0.00 0.00 42.46 41.06 2h5m s ILE 36 CO 0.10 0.45 0.16 0.21 0.24 0.00 0.00 174.94 176.10 2h5m s ASN 37 N 1.14 5.62 -0.18 4.36 2.47 0.87 -1.92 114.94 127.30 2h5m s ASN 37 Ca 0.01 -0.37 -0.29 0.00 0.42 0.00 0.00 52.86 52.63 2h5m s ASN 37 Cb -0.14 -2.03 -0.01 0.00 -1.45 0.00 0.00 41.25 37.62 2h5m s ASN 37 CO -0.01 -0.15 1.29 -0.63 -3.72 0.00 0.00 177.10 173.88 2h5m s ILE 38 N 1.65 4.23 -0.08 -5.21 1.01 0.36 -0.47 121.20 122.70 2h5m s ILE 38 Ca 0.05 1.48 -0.05 0.00 0.00 0.00 0.00 60.65 62.13 2h5m s ILE 38 Cb -0.17 -3.99 -0.03 0.00 0.01 0.00 0.00 42.46 38.28 2h5m s ILE 38 CO 0.07 -0.17 0.21 -0.78 0.00 0.00 0.00 174.94 174.27 2h5m h ASP 39 N 8.41 -0.13 -5.53 3.58 1.82 -1.02 -1.56 116.42 121.99 2h5m h ASP 39 Ca -0.27 -0.03 -0.23 0.00 -0.39 0.00 0.00 57.03 56.12 2h5m h ASP 39 Cb 1.11 0.03 -0.12 0.00 0.68 0.00 0.00 39.33 41.03 2h5m h ASP 39 CO 0.98 0.36 -0.40 -1.38 -1.61 0.00 0.00 179.24 177.19 2h5m s HIS 40 N -2.09 1.01 -0.28 0.28 -3.43 -1.25 -4.23 115.29 105.31 2h5m s HIS 40 Ca -0.03 -1.23 -0.00 0.00 -0.80 0.00 0.00 55.06 53.00 2h5m s HIS 40 Cb 0.00 -0.30 0.14 0.00 -1.43 0.00 0.00 32.58 30.99 2h5m s HIS 40 CO 0.09 -0.85 0.32 0.99 -2.00 0.00 0.00 174.74 173.29 2h5m s THR 41 N -3.83 -0.46 -0.13 -5.38 2.01 -1.26 -2.24 115.64 104.35 2h5m s THR 41 Ca 0.33 -0.40 -0.02 0.00 0.31 0.00 0.00 61.69 61.92 2h5m s THR 41 Cb 0.03 -0.96 -0.02 0.00 0.01 0.00 0.00 72.50 71.56 2h5m s THR 41 CO 0.15 -0.39 -0.08 -0.83 -0.69 0.00 0.00 174.62 172.78 2h5m s GLY 42 N 2.41 1.65 -0.03 4.40 0.00 -0.32 -4.98 107.32 110.45 2h5m s GLY 42 Ca 0.09 -0.85 0.01 0.00 0.00 0.00 0.00 44.72 43.97 2h5m s GLY 42 CO -0.30 -0.21 -0.02 0.14 0.00 0.00 0.00 173.10 172.71 2h5m s VAL 43 N 0.16 0.28 0.02 1.40 1.01 -1.26 -0.52 120.40 121.49 2h5m s VAL 43 Ca -0.04 -0.01 -0.30 0.00 0.00 0.00 0.00 61.98 61.63 2h5m s VAL 43 Cb -0.14 -0.33 -0.04 0.00 0.00 0.00 0.00 36.38 35.86 2h5m s VAL 43 CO 0.04 0.15 1.14 -0.44 0.00 0.00 0.00 175.10 175.98 2h5m s SER 44 N 0.75 7.15 -0.92 3.32 0.01 0.69 -4.96 113.70 119.73 2h5m s SER 44 Ca -0.08 1.87 -0.21 0.00 1.31 0.00 0.00 55.95 58.84 2h5m s SER 44 Cb -0.11 -2.57 0.09 0.00 0.21 0.00 0.00 66.02 63.64 2h5m s SER 44 CO -0.01 -0.44 1.22 -0.62 0.41 0.00 0.00 173.24 173.80 2h5m s ASP 45 N 1.14 6.52 -0.15 2.44 2.15 -1.26 -4.81 116.67 122.69 2h5m s ASP 45 Ca 0.56 -1.67 -0.19 0.00 0.43 0.00 0.00 52.55 51.68 2h5m s ASP 45 Cb -0.26 -2.46 -0.16 0.00 -0.30 0.00 0.00 42.92 39.74 2h5m s ASP 45 CO 0.27 -1.28 0.33 -0.33 -0.17 0.00 0.00 175.17 173.98 2h5m h GLU 46 N 9.28 0.00 0.00 4.34 5.08 -1.98 -3.43 114.58 127.87 2h5m h GLU 46 Ca 0.10 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.46 2h5m h GLU 46 Cb 1.03 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.28 2h5m h GLU 46 CO 1.23 0.68 -0.08 1.47 -1.00 0.00 0.00 179.01 181.31 2h5m n LEU 47 N -4.59 0.00 0.00 1.33 -0.00 -1.26 -5.02 117.00 107.46 2h5m n LEU 47 Ca -0.15 -0.17 0.00 0.00 -0.00 0.00 0.00 56.01 55.70 2h5m n LEU 47 Cb 0.43 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.85 2h5m n LEU 47 CO 0.20 0.05 0.00 0.61 -0.00 0.00 0.00 177.39 178.24 2h5m n GLY 48 N 0.00 2.10 2.39 1.47 0.00 -1.26 -4.86 105.19 105.02 2h5m n GLY 48 Ca 0.00 -0.39 -0.38 0.00 0.00 0.00 0.00 46.02 45.24 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 4.18 3.45 -0.02 0.00 -1.26 -4.85 105.19 106.69 2h5m n GLY 49 Ca 0.00 -1.46 -0.44 0.00 0.00 0.00 0.00 46.02 44.12 2h5m n GLY 49 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2h5m s GLN 50 N 2.40 3.56 0.08 1.61 1.11 -1.26 -4.82 119.66 122.33 2h5m s GLN 50 Ca 0.65 -1.69 0.24 0.00 0.01 0.00 0.00 55.36 54.57 2h5m s GLN 50 Cb 0.17 -4.86 0.94 0.00 -1.01 0.00 0.00 33.01 28.26 2h5m s GLN 50 CO -0.06 -1.77 1.74 0.41 0.01 0.00 0.00 175.29 175.62 2h5m n GLY 51 N 5.48 -1.37 0.35 3.09 0.00 -1.26 -3.29 105.19 108.20 2h5m n GLY 51 Ca 0.21 -0.04 0.06 0.00 0.00 0.00 0.00 46.02 46.25 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 0.00 1.02 -0.67 1.61 -1.51 -1.99 -0.80 116.25 113.92 2h5m h VAL 52 Ca 0.00 -0.26 -0.01 0.00 -1.23 0.00 0.00 66.70 65.19 2h5m h VAL 52 Cb 0.46 0.18 -0.03 0.00 -2.13 0.00 0.00 31.29 29.77 2h5m h VAL 52 CO 0.00 0.14 0.38 1.23 -1.23 0.00 0.00 177.57 178.09 2h5m h GLY 53 N 0.77 1.00 1.61 5.19 0.00 -1.95 -0.34 103.07 109.34 2h5m h GLY 53 Ca 0.32 -0.45 -0.13 0.00 0.00 0.00 0.00 47.33 47.07 2h5m h GLY 53 CO -0.11 0.43 -0.45 0.50 0.00 0.00 0.00 176.54 176.92 2h5m h LYS 54 N 0.92 0.43 -0.47 4.80 1.57 -1.56 -2.81 116.57 119.46 2h5m h LYS 54 Ca 0.24 -0.23 -0.07 0.00 -1.87 0.00 0.00 60.65 58.72 2h5m h LYS 54 Cb 0.03 0.01 -0.02 0.00 0.08 0.00 0.00 32.23 32.32 2h5m h LYS 54 CO -0.04 0.80 0.01 -0.22 -0.57 0.00 0.00 179.45 179.43 2h5m h LYS 55 N 0.35 0.76 0.53 3.15 1.63 -0.58 -1.37 116.57 121.04 2h5m h LYS 55 Ca 0.02 -0.19 -0.03 0.00 -0.85 0.00 0.00 60.65 59.61 2h5m h LYS 55 Cb 0.92 -0.09 0.01 0.00 -0.60 0.00 0.00 32.23 32.46 2h5m h LYS 55 CO 0.08 0.76 -0.26 -0.07 -3.45 0.00 0.00 179.45 176.52 2h5m h LEU 56 N 0.72 -0.61 -1.31 5.20 3.38 -0.82 -2.11 115.31 119.76 2h5m h LEU 56 Ca 0.14 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.10 2h5m h LEU 56 Cb 0.42 0.16 -0.03 0.00 0.09 0.00 0.00 40.66 41.29 2h5m h LEU 56 CO 0.02 -0.38 0.44 -0.07 0.09 0.00 0.00 178.44 178.54 2h5m h LEU 57 N -0.79 0.79 -0.78 1.67 4.07 -1.45 -1.21 115.31 117.60 2h5m h LEU 57 Ca -0.07 -0.03 0.02 0.00 0.08 0.00 0.00 57.88 57.88 2h5m h LEU 57 Cb 0.58 -0.20 -0.04 0.00 1.08 0.00 0.00 40.66 42.08 2h5m h LEU 57 CO 0.12 0.58 0.51 0.50 -1.08 0.00 0.00 178.44 179.07 2h5m h LYS 58 N 0.93 0.99 -0.33 1.13 3.11 -1.07 0.15 116.57 121.47 2h5m h LYS 58 Ca 0.25 -0.06 -0.12 0.00 -2.81 0.00 0.00 60.65 57.91 2h5m h LYS 58 Cb -0.09 -0.22 -0.01 0.00 -1.00 0.00 0.00 32.23 30.91 2h5m h LYS 58 CO -0.05 0.65 -0.25 0.00 -2.81 0.00 0.00 179.45 176.99 2h5m h ALA 59 N 1.31 0.47 0.02 5.00 0.00 -0.67 -1.64 119.26 123.76 2h5m h ALA 59 Ca 0.30 -0.39 -0.00 0.00 0.00 0.00 0.00 54.91 54.82 2h5m h ALA 59 Cb -0.06 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.62 2h5m h ALA 59 CO -0.08 0.46 -0.01 0.28 0.00 0.00 0.00 179.25 179.90 2h5m h VAL 60 N 0.52 1.02 -0.74 0.00 2.07 -0.78 -1.85 116.25 116.49 2h5m h VAL 60 Ca 0.06 -0.12 -0.01 0.00 0.82 0.00 0.00 66.70 67.45 2h5m h VAL 60 Cb 0.81 1.10 -0.04 0.00 -1.52 0.00 0.00 31.29 31.64 2h5m h VAL 60 CO 0.07 0.03 0.40 0.58 0.02 0.00 0.00 177.57 178.67 2h5m h VAL 61 N -0.08 1.22 0.55 2.57 2.07 -0.73 0.43 116.25 122.28 2h5m h VAL 61 Ca -0.00 -0.55 -0.03 0.00 0.82 0.00 0.00 66.70 66.94 2h5m h VAL 61 Cb 0.07 0.22 0.01 0.00 -1.52 0.00 0.00 31.29 30.07 2h5m h VAL 61 CO 0.00 0.25 -0.26 -0.08 0.02 0.00 0.00 177.57 177.50 2h5m h GLU 62 N 1.03 -0.71 -0.51 1.57 4.57 -1.01 0.19 114.58 119.71 2h5m h GLU 62 Ca 0.26 0.05 -0.03 0.00 -1.18 0.00 0.00 59.36 58.46 2h5m h GLU 62 Cb 0.03 0.16 -0.02 0.00 -0.16 0.00 0.00 28.75 28.76 2h5m h GLU 62 CO -0.04 -0.46 0.18 1.25 -1.18 0.00 0.00 179.01 178.76 2h5m h HIS 63 N -0.78 0.74 0.08 0.92 2.76 -1.18 -1.68 115.15 116.01 2h5m h HIS 63 Ca -0.08 -0.04 -0.00 0.00 -2.20 0.00 0.00 60.37 58.05 2h5m h HIS 63 Cb 0.59 -0.23 0.00 0.00 1.55 0.00 0.00 27.41 29.32 2h5m h HIS 63 CO -0.03 0.60 -0.04 0.00 -1.30 0.00 0.00 177.93 177.16 2h5m h ALA 64 N 1.47 -0.11 -0.78 5.26 0.00 -0.64 -1.87 119.26 122.58 2h5m h ALA 64 Ca 0.17 -0.12 0.01 0.00 0.00 0.00 0.00 54.91 54.98 2h5m h ALA 64 Cb 0.18 0.04 -0.04 0.00 0.00 0.00 0.00 17.79 17.98 2h5m h ALA 64 CO -0.01 -0.46 0.52 -0.09 0.00 0.00 0.00 179.25 179.20 2h5m h ARG 65 N -0.32 1.02 -0.05 0.00 2.43 -0.38 0.38 114.38 117.47 2h5m h ARG 65 Ca -0.01 -0.06 -0.06 0.00 -0.81 0.00 0.00 59.98 59.03 2h5m h ARG 65 Cb 0.27 -0.23 -0.01 0.00 -0.42 0.00 0.00 29.97 29.58 2h5m h ARG 65 CO 0.02 0.67 -0.26 0.93 -1.51 0.00 0.00 179.97 179.82 2h5m h GLU 66 N 1.05 0.08 -0.59 0.20 5.08 -1.24 -2.64 114.58 116.52 2h5m h GLU 66 Ca 0.29 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.63 2h5m h GLU 66 Cb -0.10 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.14 2h5m h GLU 66 CO -0.07 0.34 0.00 0.09 -1.00 0.00 0.00 179.01 178.37 2h5m n ASN 67 N -4.20 3.56 -3.74 1.42 3.02 -0.71 -4.96 115.26 109.65 2h5m n ASN 67 Ca -0.02 -2.00 -0.24 0.00 -0.03 0.00 0.00 54.58 52.29 2h5m n ASN 67 Cb 0.33 -0.39 0.04 0.00 -0.61 0.00 0.00 39.78 39.16 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 1.22 -3.22 -4.85 6.41 2.85 0.33 -4.97 115.26 113.03 2h5m n ASN 68 Ca 0.20 -0.75 -0.35 0.00 -0.11 0.00 0.00 54.58 53.56 2h5m n ASN 68 Cb 0.55 -4.22 -0.06 0.00 1.24 0.00 0.00 39.78 37.29 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 -6.95 4.37 -0.14 1.20 1.43 0.11 -4.93 118.68 113.77 2h5m s LEU 69 Ca 0.32 0.95 -0.18 0.00 -1.03 0.00 0.00 54.13 54.18 2h5m s LEU 69 Cb -0.15 -3.04 -0.04 0.00 0.03 0.00 0.00 46.19 42.99 2h5m s LEU 69 CO 0.80 0.17 0.49 -0.54 0.23 0.00 0.00 176.35 177.50 2h5m s LYS 70 N -1.79 4.30 -0.26 1.70 1.02 0.11 -4.61 119.74 120.21 2h5m s LYS 70 Ca 0.33 0.44 -0.11 0.00 0.02 0.00 0.00 55.97 56.65 2h5m s LYS 70 Cb -0.15 -3.47 -0.05 0.00 -0.52 0.00 0.00 37.83 33.64 2h5m s LYS 70 CO 0.18 0.06 0.20 0.42 -0.92 0.00 0.00 175.35 175.30 2h5m s ILE 71 N 0.93 5.31 -0.11 2.17 1.01 -1.01 -0.96 121.20 128.54 2h5m s ILE 71 Ca 0.25 0.23 -0.01 0.00 0.00 0.00 0.00 60.65 61.13 2h5m s ILE 71 Cb -0.15 -3.54 0.03 0.00 0.01 0.00 0.00 42.46 38.81 2h5m s ILE 71 CO 0.10 0.28 -0.03 0.27 0.00 0.00 0.00 174.94 175.56 2h5m s ILE 72 N 1.50 0.72 -0.09 2.92 -4.36 -0.81 -2.59 121.20 118.49 2h5m s ILE 72 Ca 0.08 -0.19 -0.03 0.00 -0.26 0.00 0.00 60.65 60.26 2h5m s ILE 72 Cb -0.15 -0.87 -0.03 0.00 1.25 0.00 0.00 42.46 42.66 2h5m s ILE 72 CO 0.08 0.24 0.02 0.00 0.24 0.00 0.00 174.94 175.53 2h5m s ALA 73 N 1.82 3.38 -0.09 2.27 0.00 -1.26 -0.48 121.76 127.39 2h5m s ALA 73 Ca 0.04 -0.78 0.11 0.00 0.00 0.00 0.00 51.96 51.33 2h5m s ALA 73 Cb -0.13 -1.55 -0.24 0.00 0.00 0.00 0.00 23.12 21.20 2h5m s ALA 73 CO -0.07 0.59 0.47 0.43 0.00 0.00 0.00 175.76 177.18 2h5m n SER 74 N 2.11 0.89 -4.71 0.00 7.64 -0.58 -4.76 113.62 114.21 2h5m n SER 74 Ca -0.19 0.28 -0.42 0.00 1.01 0.00 0.00 58.87 59.55 2h5m n SER 74 Cb 0.54 0.04 -0.03 0.00 -1.01 0.00 0.00 64.21 63.75 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 7.09 0.12 0.62 0.00 0.02 -1.97 0.13 113.55 119.55 2h5m h SER 76 Ca -0.40 -0.01 -0.03 0.00 -0.84 0.00 0.00 61.79 60.51 2h5m h SER 76 Cb 1.20 -0.03 0.01 0.00 0.14 0.00 0.00 62.40 63.72 2h5m h SER 76 CO 0.85 0.11 -0.30 0.15 -1.14 0.00 0.00 176.83 176.50 2h5m h PHE 77 N 0.14 -0.77 -0.55 3.45 3.57 -1.98 -1.75 116.94 119.05 2h5m h PHE 77 Ca 0.04 -0.02 -0.04 0.00 3.53 0.00 0.00 57.97 61.48 2h5m h PHE 77 Cb 0.03 0.26 -0.03 0.00 2.79 0.00 0.00 35.95 39.00 2h5m h PHE 77 CO 0.00 -0.45 0.18 0.00 -2.23 0.00 0.00 178.31 175.81 2h5m h ALA 78 N -1.07 1.29 -0.30 2.41 0.00 -1.91 -2.09 119.26 117.59 2h5m h ALA 78 Ca -0.09 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.66 2h5m h ALA 78 Cb 0.67 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.22 2h5m h ALA 78 CO 0.14 0.51 0.20 -0.22 0.00 0.00 0.00 179.25 179.88 2h5m h LYS 79 N 0.79 0.40 -0.06 0.00 3.64 -0.78 -2.15 116.57 118.40 2h5m h LYS 79 Ca 0.18 -0.02 -0.07 0.00 -1.27 0.00 0.00 60.65 59.47 2h5m h LYS 79 Cb 0.22 -0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 31.94 2h5m h LYS 79 CO -0.01 0.26 -0.27 1.25 -2.27 0.00 0.00 179.45 178.41 2h5m h HIS 80 N 0.41 0.12 -0.47 1.91 2.76 -0.96 -2.29 115.15 116.63 2h5m h HIS 80 Ca 0.11 -0.02 -0.07 0.00 -2.20 0.00 0.00 60.37 58.19 2h5m h HIS 80 Cb -0.04 -0.03 -0.02 0.00 1.55 0.00 0.00 27.41 28.86 2h5m h HIS 80 CO -0.06 0.38 0.00 0.52 -1.30 0.00 0.00 177.93 177.47 2h5m h MET 81 N 0.10 0.77 0.00 5.26 2.86 -0.78 0.44 114.93 123.58 2h5m h MET 81 Ca 0.02 -0.20 -0.01 0.00 -2.06 0.00 0.00 59.70 57.45 2h5m h MET 81 Cb 0.54 -0.09 -0.00 0.00 0.06 0.00 0.00 31.60 32.11 2h5m h MET 81 CO 0.04 0.78 -0.03 -0.07 1.06 0.00 0.00 176.91 178.69 2h5m h LEU 82 N 0.72 0.00 0.18 1.22 3.38 -0.85 -1.97 115.31 117.99 2h5m h LEU 82 Ca 0.14 0.00 -0.33 0.00 0.09 0.00 0.00 57.88 57.78 2h5m h LEU 82 Cb 0.44 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.20 2h5m h LEU 82 CO 0.02 0.03 -1.62 -0.33 0.09 0.00 0.00 178.44 176.63 2h5m h GLU 83 N 0.00 0.38 -0.32 1.13 5.08 -0.97 -3.11 114.58 116.78 2h5m h GLU 83 Ca -0.00 -0.65 -0.08 0.00 -1.00 0.00 0.00 59.36 57.63 2h5m h GLU 83 Cb 0.67 0.24 -0.01 0.00 0.50 0.00 0.00 28.75 30.16 2h5m h GLU 83 CO 0.00 1.31 -0.11 -0.22 -1.00 0.00 0.00 179.01 179.00 2h5m h LYS 84 N 0.01 0.63 -6.31 2.33 3.64 -0.86 -3.41 116.57 112.61 2h5m h LYS 84 Ca -0.32 -0.26 -0.59 0.00 -1.27 0.00 0.00 60.65 58.22 2h5m h LYS 84 Cb 2.02 -0.03 -0.09 0.00 -0.41 0.00 0.00 32.23 33.72 2h5m h LYS 84 CO 0.17 0.83 0.69 -2.00 -2.27 0.00 0.00 179.45 176.87 2h5m s GLU 85 N -4.70 3.63 0.50 1.90 2.56 -0.75 -4.90 118.70 116.94 2h5m s GLU 85 Ca -0.13 0.34 0.16 0.00 0.00 0.00 0.00 54.97 55.35 2h5m s GLU 85 Cb 0.09 -3.90 1.20 0.00 2.00 0.00 0.00 34.13 33.51 2h5m s GLU 85 CO 0.79 -1.23 2.09 -0.44 -0.56 0.00 0.00 175.26 175.91 2h5m h ASP 86 N 9.04 0.00 0.77 -1.70 3.32 -1.84 -0.52 116.42 125.48 2h5m h ASP 86 Ca -0.24 0.00 -0.03 0.00 0.02 0.00 0.00 57.03 56.79 2h5m h ASP 86 Cb 1.07 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.62 2h5m h ASP 86 CO 1.05 0.07 -0.13 0.28 -1.72 0.00 0.00 179.24 178.80 2h5m h SER 87 N 0.00 0.00 0.58 6.45 0.02 -1.91 -2.77 113.55 115.92 2h5m h SER 87 Ca -0.00 0.00 -0.26 0.00 -0.84 0.00 0.00 61.79 60.69 2h5m h SER 87 Cb 0.13 0.00 -0.04 0.00 0.14 0.00 0.00 62.40 62.63 2h5m h SER 87 CO 0.01 0.13 -1.59 1.88 -1.14 0.00 0.00 176.83 176.12 2h5m h TYR 88 N 0.00 0.00 0.00 3.45 0.05 -1.35 -3.34 116.97 115.77 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 0.54 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.28 2h5m h TYR 88 CO 0.00 0.91 0.03 1.96 -1.05 0.00 0.00 178.16 180.01 2h5m h GLN 89 N 0.00 0.00 0.09 4.88 4.20 -1.12 0.12 115.11 123.29 2h5m h GLN 89 Ca -0.24 0.00 -0.00 0.00 0.06 0.00 0.00 58.65 58.47 2h5m h GLN 89 Cb 1.90 0.00 0.00 0.00 0.30 0.00 0.00 27.48 29.68 2h5m h GLN 89 CO 0.07 0.00 -0.04 0.22 -0.67 0.00 0.00 178.83 178.41 2h5m h ASP 90 N 0.00 -0.11 1.04 1.46 1.82 -1.68 -3.30 116.42 115.65 2h5m h ASP 90 Ca 0.00 -0.38 -0.10 0.00 -0.39 0.00 0.00 57.03 56.16 2h5m h ASP 90 Cb 0.06 0.03 -0.02 0.00 0.68 0.00 0.00 39.33 40.08 2h5m h ASP 90 CO 0.00 0.34 -1.01 -0.37 -1.61 0.00 0.00 179.24 176.59 2h5m h VAL 91 N -0.58 0.40 -3.22 2.25 -1.51 -1.69 -3.45 116.25 108.46 2h5m h VAL 91 Ca -0.01 -1.70 -0.56 0.00 -1.23 0.00 0.00 66.70 63.19 2h5m h VAL 91 Cb 0.48 1.97 -0.04 0.00 -2.13 0.00 0.00 31.29 31.56 2h5m h VAL 91 CO 0.02 0.23 0.62 -0.47 -1.23 0.00 0.00 177.57 176.74 2h5m s TYR 92 N -3.07 3.47 -0.07 5.19 5.04 0.38 -2.39 117.35 125.90 2h5m s TYR 92 Ca -0.00 1.56 0.07 0.00 -2.44 0.00 0.00 57.07 56.26 2h5m s TYR 92 Cb 0.08 -3.21 -0.10 0.00 0.35 0.00 0.00 41.96 39.09 2h5m s TYR 92 CO 0.78 -0.29 0.04 1.47 -1.34 0.00 0.00 175.55 176.22 2h5m n LEU 93 N 5.33 0.00 0.00 6.97 -0.00 -1.07 -4.71 117.00 123.52 2h5m n LEU 93 Ca 0.10 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 56.11 2h5m n LEU 93 Cb 0.48 0.16 0.00 0.00 -0.00 0.00 0.00 43.42 44.06 2h5m n LEU 93 CO 0.52 0.16 0.00 0.61 -0.00 0.00 0.00 177.39 178.68 2h5m n GLY 94 N 2.48 3.41 3.50 1.47 0.00 -1.24 -4.52 105.19 110.29 2h5m n GLY 94 Ca -0.11 -0.11 -0.34 0.00 0.00 0.00 0.00 46.02 45.46 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 3.37 0.30 0.99 1.02 -1.26 -4.92 118.68 118.18 2h5m s LEU 95 Ca 0.00 -0.12 0.15 0.00 0.02 0.00 0.00 54.13 54.18 2h5m s LEU 95 Cb 0.00 -1.84 0.28 0.00 0.02 0.00 0.00 46.19 44.65 2h5m s LEU 95 CO 0.00 0.12 1.54 -0.33 0.02 0.00 0.00 176.35 177.70 2h5m h GLU 96 N 7.08 0.00 -3.27 1.70 5.08 -2.05 -3.44 114.58 119.68 2h5m h GLU 96 Ca -0.34 0.00 -0.18 0.00 -1.00 0.00 0.00 59.36 57.83 2h5m h GLU 96 Cb 1.18 0.00 -0.27 0.00 0.50 0.00 0.00 28.75 30.17 2h5m h GLU 96 CO 0.63 0.52 -0.50 -1.58 -1.00 0.00 0.00 179.01 177.08 2h5m s HIS 97 N -3.20 -0.21 -0.51 4.33 5.04 -1.26 -5.09 115.29 114.39 2h5m s HIS 97 Ca 0.02 0.52 -0.26 0.00 -1.54 0.00 0.00 55.06 53.79 2h5m s HIS 97 Cb 0.09 0.06 -0.05 0.00 0.04 0.00 0.00 32.58 32.73 2h5m s HIS 97 CO 0.73 -0.11 2.16 -1.58 -2.34 0.00 0.00 174.74 173.60 2h5m s HIS 98 N 0.20 1.34 -0.17 3.88 2.46 -1.26 -4.94 115.29 116.79 2h5m s HIS 98 Ca -0.01 1.16 -0.13 0.00 0.47 0.00 0.00 55.06 56.55 2h5m s HIS 98 Cb -0.02 -3.82 -0.05 0.00 -0.13 0.00 0.00 32.58 28.56 2h5m s HIS 98 CO -0.00 -2.58 0.27 -1.58 -2.47 0.00 0.00 174.74 168.38 2h5m s HIS 99 N 10.48 3.44 0.10 3.88 5.04 -1.26 -5.04 115.29 131.93 2h5m s HIS 99 Ca 0.86 0.54 -0.31 0.00 -1.54 0.00 0.00 55.06 54.61 2h5m s HIS 99 Cb -0.17 -2.33 -0.09 0.00 0.04 0.00 0.00 32.58 30.03 2h5m s HIS 99 CO 0.25 0.21 1.66 -1.58 -2.34 0.00 0.00 174.74 172.94 2h5m s HIS 100 N 0.57 2.53 0.80 3.88 2.46 -1.26 -4.97 115.29 119.30 2h5m s HIS 100 Ca 0.15 0.35 -0.12 0.00 0.47 0.00 0.00 55.06 55.91 2h5m s HIS 100 Cb -0.13 -3.98 0.08 0.00 -0.13 0.00 0.00 32.58 28.42 2h5m s HIS 100 CO 0.03 -3.89 1.14 -3.38 -2.47 0.00 0.00 174.74 166.16 2h5m s HIS 101 N 2.31 2.14 -2.59 3.88 -3.43 -1.26 -5.31 115.29 111.03 2h5m s HIS 101 Ca 0.74 1.65 0.27 0.00 -0.80 0.00 0.00 55.06 56.92 2h5m s HIS 101 Cb -0.41 -3.25 0.89 0.00 -1.43 0.00 0.00 32.58 28.38 2h5m s HIS 101 CO 0.32 -2.29 1.66 0.72 -2.00 0.00 0.00 174.74 173.15