#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 -0.29 -3.60 3.17 3.41 -1.26 -4.99 113.62 110.06 2h5m n SER 2 Ca 0.00 0.08 -0.16 0.00 -0.26 0.00 0.00 58.87 58.53 2h5m n SER 2 Cb 0.00 0.55 -0.07 0.00 -0.26 0.00 0.00 64.21 64.43 2h5m n SER 2 CO 0.00 0.00 0.00 0.21 -0.16 0.00 0.00 175.04 175.09 2h5m s ASN 3 N -2.29 -0.55 -1.03 4.04 3.84 -1.26 -5.06 114.94 112.63 2h5m s ASN 3 Ca 0.00 0.67 -0.04 0.00 0.21 0.00 0.00 52.86 53.70 2h5m s ASN 3 Cb 0.00 0.61 0.15 0.00 -0.55 0.00 0.00 41.25 41.46 2h5m s ASN 3 CO 0.00 -0.51 2.38 0.18 -2.79 0.00 0.00 177.10 176.36 2h5m n LEU 4 N 1.30 7.52 -4.81 3.21 4.32 -1.26 -4.65 117.00 122.63 2h5m n LEU 4 Ca -0.19 -4.75 -0.38 0.00 -0.02 0.00 0.00 56.01 50.67 2h5m n LEU 4 Cb 0.57 -1.28 -0.06 0.00 -1.62 0.00 0.00 43.42 41.02 2h5m n LEU 4 CO 0.21 1.96 0.34 -1.61 -1.22 0.00 0.00 177.39 177.06 2h5m s GLU 5 N -1.94 4.26 -0.80 3.23 0.41 -1.26 -4.99 118.70 117.60 2h5m s GLU 5 Ca 0.53 0.81 -0.25 0.00 -0.41 0.00 0.00 54.97 55.65 2h5m s GLU 5 Cb 0.25 -3.13 -0.00 0.00 -1.78 0.00 0.00 34.13 29.46 2h5m s GLU 5 CO -0.15 0.56 1.68 0.42 -0.49 0.00 0.00 175.26 177.28 2h5m s ILE 6 N -1.24 3.57 -0.15 -1.63 1.01 -1.26 -4.59 121.20 116.90 2h5m s ILE 6 Ca 0.34 -0.09 -0.27 0.00 0.00 0.00 0.00 60.65 60.63 2h5m s ILE 6 Cb -0.19 -4.38 -0.01 0.00 0.01 0.00 0.00 42.46 37.89 2h5m s ILE 6 CO 0.21 -1.32 0.91 -0.54 0.00 0.00 0.00 174.94 174.19 2h5m s LYS 7 N 6.36 4.34 -0.20 2.79 -0.14 -0.75 -4.93 119.74 127.22 2h5m s LYS 7 Ca 0.57 1.17 -0.09 0.00 -1.36 0.00 0.00 55.97 56.26 2h5m s LYS 7 Cb -0.08 -3.57 -0.05 0.00 -1.68 0.00 0.00 37.83 32.46 2h5m s LYS 7 CO 0.08 -0.34 0.11 1.14 -0.76 0.00 0.00 175.35 175.57 2h5m s GLN 8 N 2.16 4.06 0.00 1.68 -2.07 -1.26 -0.46 119.66 123.77 2h5m s GLN 8 Ca 0.42 -0.29 0.00 0.00 -1.82 0.00 0.00 55.36 53.67 2h5m s GLN 8 Cb -0.17 -3.37 0.00 0.00 -1.09 0.00 0.00 33.01 28.38 2h5m s GLN 8 CO 0.14 0.22 0.00 0.41 -1.32 0.00 0.00 175.29 174.73 2h5m n GLY 9 N 3.76 7.51 3.56 2.60 0.00 0.14 -4.99 105.19 117.76 2h5m n GLY 9 Ca -0.16 -2.03 -0.19 0.00 0.00 0.00 0.00 46.02 43.64 2h5m n GLY 9 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 2h5m n GLU 10 N 0.00 0.66 -3.84 1.61 0.00 -1.26 -2.78 120.64 115.03 2h5m n GLU 10 Ca 0.00 -0.61 -0.25 0.00 0.00 0.00 0.00 57.16 56.29 2h5m n GLU 10 Cb 0.00 -3.55 0.02 0.00 0.00 0.00 0.00 31.44 27.90 2h5m n GLU 10 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.13 177.22 2h5m n ASN 11 N 17.67 -2.18 -3.49 4.31 3.02 -1.26 -4.91 115.26 128.42 2h5m n ASN 11 Ca 0.45 -0.85 -0.10 0.00 -0.03 0.00 0.00 54.58 54.05 2h5m n ASN 11 Cb 0.45 -3.75 -0.03 0.00 -0.61 0.00 0.00 39.78 35.84 2h5m n ASN 11 CO 0.00 0.00 0.00 -1.59 -2.62 0.00 0.00 177.26 173.05 2h5m s LYS 12 N -6.33 0.91 -0.06 3.52 -2.85 -1.12 -2.00 119.74 111.82 2h5m s LYS 12 Ca 0.24 -0.25 0.05 0.00 -1.00 0.00 0.00 55.97 55.01 2h5m s LYS 12 Cb -0.12 0.42 -0.00 0.00 -2.06 0.00 0.00 37.83 36.07 2h5m s LYS 12 CO 0.84 -0.38 -0.20 -0.06 0.10 0.00 0.00 175.35 175.65 2h5m s PHE 13 N -2.90 2.03 -0.02 1.78 0.08 -0.28 0.24 117.98 118.91 2h5m s PHE 13 Ca 0.02 -0.64 -0.06 0.00 0.12 0.00 0.00 56.93 56.37 2h5m s PHE 13 Cb -0.01 -1.36 0.00 0.00 -0.57 0.00 0.00 43.02 41.09 2h5m s PHE 13 CO -0.07 -0.22 0.13 1.52 -0.10 0.00 0.00 175.22 176.47 2h5m s TYR 14 N 0.07 -0.01 -0.08 0.36 1.13 0.39 -0.76 117.35 118.45 2h5m s TYR 14 Ca -0.07 0.02 0.01 0.00 -1.41 0.00 0.00 57.07 55.62 2h5m s TYR 14 Cb -0.13 -0.02 0.02 0.00 -1.10 0.00 0.00 41.96 40.72 2h5m s TYR 14 CO 0.04 -0.21 -0.08 0.42 -2.51 0.00 0.00 175.55 173.21 2h5m s ILE 15 N -0.88 0.93 -1.14 -3.49 1.01 0.00 -1.80 121.20 115.82 2h5m s ILE 15 Ca -0.10 -0.30 0.00 0.00 0.00 0.00 0.00 60.65 60.25 2h5m s ILE 15 Cb -0.06 -0.91 0.00 0.00 0.01 0.00 0.00 42.46 41.50 2h5m s ILE 15 CO 0.01 0.33 0.00 0.61 0.00 0.00 0.00 174.94 175.89 2h5m n GLY 16 N 4.32 -1.35 0.13 6.18 0.00 -1.26 -0.40 105.19 112.79 2h5m n GLY 16 Ca -0.19 -0.96 -0.13 0.00 0.00 0.00 0.00 46.02 44.74 2h5m n GLY 16 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 2h5m h ASP 17 N 0.00 0.42 -5.33 1.61 1.82 -1.80 -3.46 116.42 109.69 2h5m h ASP 17 Ca 0.00 -0.38 -0.11 0.00 -0.39 0.00 0.00 57.03 56.15 2h5m h ASP 17 Cb 0.00 -0.13 -0.11 0.00 0.68 0.00 0.00 39.33 39.77 2h5m h ASP 17 CO 0.00 1.22 -0.28 -0.62 -1.61 0.00 0.00 179.24 177.95 2h5m s ASP 18 N -7.07 -0.01 0.26 2.28 2.15 -1.24 -4.96 116.67 108.09 2h5m s ASP 18 Ca -0.04 -1.02 -0.04 0.00 0.43 0.00 0.00 52.55 51.88 2h5m s ASP 18 Cb 0.08 0.51 0.37 0.00 -0.30 0.00 0.00 42.92 43.58 2h5m s ASP 18 CO 0.86 -1.02 1.89 -0.08 -0.17 0.00 0.00 175.17 176.65 2h5m h GLU 19 N 2.40 1.15 0.00 4.34 4.57 -2.00 -1.63 114.58 123.41 2h5m h GLU 19 Ca -0.30 -0.07 -0.11 0.00 -1.18 0.00 0.00 59.36 57.71 2h5m h GLU 19 Cb 1.25 -0.26 -0.02 0.00 -0.16 0.00 0.00 28.75 29.56 2h5m h GLU 19 CO 0.42 0.76 -0.93 -0.97 -1.18 0.00 0.00 179.01 177.11 2h5m h ASN 20 N 1.18 0.00 -0.81 1.04 -1.24 -2.01 -3.31 115.58 110.44 2h5m h ASN 20 Ca 0.41 0.00 -0.54 0.00 0.71 0.00 0.00 56.30 56.88 2h5m h ASN 20 Cb 0.10 0.00 -0.23 0.00 0.73 0.00 0.00 38.32 38.93 2h5m h ASN 20 CO -0.15 0.43 0.69 0.59 -1.29 0.00 0.00 177.43 177.70 2h5m n ASN 21 N -2.99 7.21 -4.68 1.15 3.02 -0.67 -4.95 115.26 113.34 2h5m n ASN 21 Ca -0.03 -3.50 -0.42 0.00 -0.03 0.00 0.00 54.58 50.60 2h5m n ASN 21 Cb 0.74 -1.02 -0.03 0.00 -0.61 0.00 0.00 39.78 38.87 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 -3.01 3.52 -0.18 5.41 0.00 -0.89 -2.25 121.76 124.36 2h5m s ALA 22 Ca 0.51 0.58 0.17 0.00 0.00 0.00 0.00 51.96 53.23 2h5m s ALA 22 Cb 0.40 -3.53 0.18 0.00 0.00 0.00 0.00 23.12 20.17 2h5m s ALA 22 CO -0.02 -0.82 1.50 -0.07 0.00 0.00 0.00 175.76 176.36 2h5m h LEU 23 N 8.42 0.00 -7.02 0.00 3.38 -1.05 -3.45 115.31 115.58 2h5m h LEU 23 Ca -0.33 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.63 2h5m h LEU 23 Cb 1.15 0.00 -0.21 0.00 0.09 0.00 0.00 40.66 41.69 2h5m h LEU 23 CO 0.89 0.40 0.03 0.00 0.09 0.00 0.00 178.44 179.85 2h5m s ALA 24 N -3.06 -1.77 -0.08 1.53 0.00 -0.97 -0.37 121.76 117.05 2h5m s ALA 24 Ca 0.04 2.20 -0.05 0.00 0.00 0.00 0.00 51.96 54.15 2h5m s ALA 24 Cb 0.07 -1.29 0.04 0.00 0.00 0.00 0.00 23.12 21.94 2h5m s ALA 24 CO 0.72 -0.35 0.20 -2.00 0.00 0.00 0.00 175.76 174.33 2h5m s GLU 25 N 1.15 0.17 -0.09 0.00 2.12 0.88 -0.82 118.70 122.12 2h5m s GLU 25 Ca -0.06 0.40 0.02 0.00 0.36 0.00 0.00 54.97 55.69 2h5m s GLU 25 Cb -0.05 -0.07 0.01 0.00 0.26 0.00 0.00 34.13 34.28 2h5m s GLU 25 CO -0.12 -0.12 -0.14 -1.50 -0.54 0.00 0.00 175.26 172.84 2h5m s ILE 26 N 0.90 1.36 0.08 -3.70 2.07 0.06 -0.81 121.20 121.16 2h5m s ILE 26 Ca -0.07 -0.58 0.08 0.00 -1.41 0.00 0.00 60.65 58.67 2h5m s ILE 26 Cb -0.08 -1.24 -0.04 0.00 0.13 0.00 0.00 42.46 41.23 2h5m s ILE 26 CO -0.05 0.41 -0.17 0.42 -1.91 0.00 0.00 174.94 173.64 2h5m s THR 27 N 0.84 2.93 0.09 4.00 -4.23 -0.73 -1.13 115.64 117.40 2h5m s THR 27 Ca -0.10 -1.33 -0.04 0.00 -1.18 0.00 0.00 61.69 59.03 2h5m s THR 27 Cb -0.15 -2.31 -0.03 0.00 1.34 0.00 0.00 72.50 71.35 2h5m s THR 27 CO 0.01 0.20 0.08 -0.72 -0.54 0.00 0.00 174.62 173.65 2h5m s TYR 28 N -1.07 0.47 0.06 3.99 1.13 -0.85 -3.58 117.35 117.50 2h5m s TYR 28 Ca 0.17 -0.93 -0.10 0.00 -1.41 0.00 0.00 57.07 54.80 2h5m s TYR 28 Cb -0.11 -0.27 0.01 0.00 -1.10 0.00 0.00 41.96 40.49 2h5m s TYR 28 CO 0.09 -0.49 0.23 0.50 -2.51 0.00 0.00 175.55 173.36 2h5m s ARG 29 N -3.93 0.79 -0.24 -3.49 6.06 -0.24 -4.69 118.95 113.21 2h5m s ARG 29 Ca 0.11 -0.73 -0.21 0.00 -2.50 0.00 0.00 55.73 52.39 2h5m s ARG 29 Cb 0.06 0.33 -0.02 0.00 0.06 0.00 0.00 34.95 35.39 2h5m s ARG 29 CO -0.07 -0.25 0.68 -0.06 -2.50 0.00 0.00 175.30 173.10 2h5m s PHE 30 N -3.11 3.30 -0.10 5.12 0.40 -1.26 -0.05 117.98 122.27 2h5m s PHE 30 Ca -0.01 0.91 -0.03 0.00 -0.60 0.00 0.00 56.93 57.20 2h5m s PHE 30 Cb 0.01 -2.89 -0.26 0.00 0.51 0.00 0.00 43.02 40.40 2h5m s PHE 30 CO -0.07 -0.33 0.43 1.33 0.70 0.00 0.00 175.22 177.28 2h5m n VAL 31 N 5.16 1.75 0.00 -0.44 0.24 -1.00 -4.95 118.33 119.10 2h5m n VAL 31 Ca 0.01 -0.69 0.00 0.00 -2.04 0.00 0.00 64.34 61.62 2h5m n VAL 31 Cb 0.49 -1.60 0.00 0.00 -1.47 0.00 0.00 33.84 31.26 2h5m n VAL 31 CO 0.00 0.00 0.00 -0.67 -2.14 0.00 0.00 176.83 174.02 2h5m n ASP 32 N -3.40 0.00 0.00 -1.34 -0.08 -1.26 -5.09 116.55 105.39 2h5m n ASP 32 Ca -0.29 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 52.99 2h5m n ASP 32 Cb 1.05 0.00 0.00 0.00 2.34 0.00 0.00 41.12 44.51 2h5m n ASP 32 CO 0.00 0.00 0.00 0.59 0.12 0.00 0.00 177.20 177.91 2h5m n ASN 33 N -0.86 0.00 -0.77 1.67 3.02 -1.26 -4.92 115.26 112.13 2h5m n ASN 33 Ca 0.00 0.00 0.08 0.00 -0.03 0.00 0.00 54.58 54.63 2h5m n ASN 33 Cb 0.00 0.00 0.12 0.00 -0.61 0.00 0.00 39.78 39.29 2h5m n ASN 33 CO 0.00 0.00 0.00 0.59 -2.62 0.00 0.00 177.26 175.23 2h5m n ASN 34 N -1.18 2.73 -4.62 6.41 3.02 -1.26 -4.92 115.26 115.43 2h5m n ASN 34 Ca 0.00 -1.80 -0.42 0.00 -0.03 0.00 0.00 54.58 52.33 2h5m n ASN 34 Cb 0.00 -0.11 -0.05 0.00 -0.61 0.00 0.00 39.78 39.01 2h5m n ASN 34 CO 0.00 0.00 0.00 -1.61 -2.62 0.00 0.00 177.26 173.03 2h5m s GLU 35 N -1.28 4.06 -0.21 3.52 8.01 -1.26 -0.25 118.70 131.27 2h5m s GLU 35 Ca 0.25 0.70 -0.06 0.00 0.01 0.00 0.00 54.97 55.88 2h5m s GLU 35 Cb 0.15 -3.69 -0.02 0.00 -4.31 0.00 0.00 34.13 26.26 2h5m s GLU 35 CO 0.22 -0.59 0.02 0.96 0.01 0.00 0.00 175.26 175.87 2h5m s ILE 36 N 2.87 4.02 -0.20 -1.63 -4.36 0.06 -2.37 121.20 119.60 2h5m s ILE 36 Ca 0.33 -0.28 -0.12 0.00 -0.26 0.00 0.00 60.65 60.31 2h5m s ILE 36 Cb -0.15 -2.84 -0.05 0.00 1.25 0.00 0.00 42.46 40.68 2h5m s ILE 36 CO 0.10 0.40 0.23 0.21 0.24 0.00 0.00 174.94 176.13 2h5m s ASN 37 N 1.19 6.27 -0.44 4.36 2.47 0.93 -1.15 114.94 128.58 2h5m s ASN 37 Ca 0.03 0.31 -0.13 0.00 0.42 0.00 0.00 52.86 53.49 2h5m s ASN 37 Cb -0.14 -2.14 0.06 0.00 -1.45 0.00 0.00 41.25 37.58 2h5m s ASN 37 CO 0.02 0.07 0.32 -0.63 -3.72 0.00 0.00 177.10 173.16 2h5m s ILE 38 N 0.80 4.82 -0.17 -5.21 1.01 -1.04 -1.08 121.20 120.33 2h5m s ILE 38 Ca 0.12 -1.10 0.08 0.00 0.00 0.00 0.00 60.65 59.75 2h5m s ILE 38 Cb -0.13 -3.86 -0.16 0.00 0.01 0.00 0.00 42.46 38.32 2h5m s ILE 38 CO 0.03 -0.48 -0.05 -0.67 0.00 0.00 0.00 174.94 173.77 2h5m n ASP 39 N 5.08 1.75 -4.40 3.58 -0.08 -1.24 -0.53 116.55 120.71 2h5m n ASP 39 Ca -0.11 -0.05 -0.33 0.00 -1.51 0.00 0.00 54.79 52.79 2h5m n ASP 39 Cb 0.44 0.34 -0.14 0.00 2.34 0.00 0.00 41.12 44.10 2h5m n ASP 39 CO 0.00 0.00 0.00 -2.28 0.12 0.00 0.00 177.20 175.04 2h5m s HIS 40 N -2.39 2.70 -0.23 -0.67 2.46 -1.26 -4.08 115.29 111.83 2h5m s HIS 40 Ca -0.16 -0.45 -0.03 0.00 0.47 0.00 0.00 55.06 54.89 2h5m s HIS 40 Cb 0.06 -1.71 0.12 0.00 -0.13 0.00 0.00 32.58 30.92 2h5m s HIS 40 CO 0.56 -0.04 0.35 0.99 -2.47 0.00 0.00 174.74 174.13 2h5m s THR 41 N -0.21 -0.56 -0.12 0.89 2.01 -1.26 -1.78 115.64 114.61 2h5m s THR 41 Ca -0.00 -0.05 0.03 0.00 0.31 0.00 0.00 61.69 61.98 2h5m s THR 41 Cb -0.13 -0.77 0.01 0.00 0.01 0.00 0.00 72.50 71.61 2h5m s THR 41 CO 0.03 -0.11 -0.22 -0.83 -0.69 0.00 0.00 174.62 172.80 2h5m s GLY 42 N 2.52 1.28 -0.02 4.40 0.00 0.01 -4.99 107.32 110.52 2h5m s GLY 42 Ca 0.10 -0.97 0.01 0.00 0.00 0.00 0.00 44.72 43.87 2h5m s GLY 42 CO -0.15 -0.11 -0.04 0.14 0.00 0.00 0.00 173.10 172.94 2h5m s VAL 43 N 0.64 0.40 -0.61 1.40 1.01 -1.26 -0.08 120.40 121.89 2h5m s VAL 43 Ca -0.12 -0.12 -0.27 0.00 0.00 0.00 0.00 61.98 61.46 2h5m s VAL 43 Cb -0.16 -0.40 0.01 0.00 0.00 0.00 0.00 36.38 35.83 2h5m s VAL 43 CO 0.03 0.16 1.43 -0.44 0.00 0.00 0.00 175.10 176.28 2h5m s SER 44 N 0.44 6.04 0.14 3.32 0.01 0.50 -4.83 113.70 119.32 2h5m s SER 44 Ca -0.05 0.13 0.10 0.00 1.31 0.00 0.00 55.95 57.43 2h5m s SER 44 Cb -0.09 -2.55 -0.15 0.00 0.21 0.00 0.00 66.02 63.45 2h5m s SER 44 CO -0.00 -1.81 1.23 -2.24 0.41 0.00 0.00 173.24 170.83 2h5m h ASP 45 N 11.26 0.00 -0.09 2.44 2.03 -1.93 0.13 116.42 130.26 2h5m h ASP 45 Ca -0.27 0.00 -0.17 0.00 -0.73 0.00 0.00 57.03 55.86 2h5m h ASP 45 Cb 1.09 0.00 0.01 0.00 -0.83 0.00 0.00 39.33 39.60 2h5m h ASP 45 CO 1.20 0.87 -0.61 -0.33 -1.03 0.00 0.00 179.24 179.34 2h5m h GLU 46 N 0.00 0.57 -0.58 4.15 3.07 -2.01 -3.20 114.58 116.58 2h5m h GLU 46 Ca -0.04 -0.49 -0.09 0.00 -0.50 0.00 0.00 59.36 58.24 2h5m h GLU 46 Cb 1.70 0.11 -0.02 0.00 -0.84 0.00 0.00 28.75 29.70 2h5m h GLU 46 CO 0.11 1.12 0.02 1.25 -1.40 0.00 0.00 179.01 180.11 2h5m h LEU 47 N 0.18 0.96 0.00 1.33 6.46 -1.97 -3.47 115.31 118.80 2h5m h LEU 47 Ca -0.05 -0.25 0.00 0.00 -0.12 0.00 0.00 57.88 57.46 2h5m h LEU 47 Cb 1.26 -0.26 0.00 0.00 -0.73 0.00 0.00 40.66 40.94 2h5m h LEU 47 CO 0.12 1.00 0.00 0.61 -0.62 0.00 0.00 178.44 179.56 2h5m n GLY 48 N -0.53 0.85 1.95 3.75 0.00 -1.02 -5.01 105.19 105.18 2h5m n GLY 48 Ca 0.03 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.94 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 3.12 3.73 -0.02 0.00 0.41 -4.91 105.19 107.51 2h5m n GLY 49 Ca 0.00 -1.03 -0.41 0.00 0.00 0.00 0.00 46.02 44.58 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 0.31 4.68 0.00 1.61 1.11 -1.26 -3.32 119.66 122.78 2h5m s GLN 50 Ca 0.50 1.49 0.00 0.00 0.01 0.00 0.00 55.36 57.36 2h5m s GLN 50 Cb 0.26 -3.37 0.00 0.00 -1.01 0.00 0.00 33.01 28.89 2h5m s GLN 50 CO -0.03 0.18 0.00 0.41 0.01 0.00 0.00 175.29 175.86 2h5m n GLY 51 N 2.27 2.65 0.08 3.09 0.00 -1.26 -4.82 105.19 107.20 2h5m n GLY 51 Ca 0.03 -0.02 -0.13 0.00 0.00 0.00 0.00 46.02 45.90 2h5m n GLY 51 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 2h5m h VAL 52 N 0.00 1.01 -0.30 1.61 2.07 -1.93 0.23 116.25 118.95 2h5m h VAL 52 Ca 0.00 -0.25 -0.03 0.00 0.82 0.00 0.00 66.70 67.24 2h5m h VAL 52 Cb 0.00 1.18 -0.02 0.00 -1.52 0.00 0.00 31.29 30.93 2h5m h VAL 52 CO 0.00 0.06 0.05 1.23 0.02 0.00 0.00 177.57 178.94 2h5m h GLY 53 N -0.20 0.46 1.10 2.17 0.00 -1.88 -0.50 103.07 104.23 2h5m h GLY 53 Ca -0.01 -0.24 -0.17 0.00 0.00 0.00 0.00 47.33 46.92 2h5m h GLY 53 CO 0.02 0.22 -0.45 0.50 0.00 0.00 0.00 176.54 176.82 2h5m h LYS 54 N 0.43 0.86 -0.27 4.80 1.57 -1.83 -1.61 116.57 120.52 2h5m h LYS 54 Ca 0.10 -0.51 -0.10 0.00 -1.87 0.00 0.00 60.65 58.28 2h5m h LYS 54 Cb 0.20 0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.54 2h5m h LYS 54 CO -0.00 1.15 -0.23 -0.22 -0.57 0.00 0.00 179.45 179.57 2h5m h LYS 55 N 0.65 0.52 -0.15 3.15 3.64 -0.45 0.50 116.57 124.42 2h5m h LYS 55 Ca 0.03 -0.19 -0.02 0.00 -1.27 0.00 0.00 60.65 59.20 2h5m h LYS 55 Cb 1.06 -0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 32.84 2h5m h LYS 55 CO 0.11 0.72 0.03 -0.07 -2.27 0.00 0.00 179.45 177.97 2h5m h LEU 56 N 0.46 0.23 -1.24 5.20 3.38 -0.96 -1.94 115.31 120.44 2h5m h LEU 56 Ca 0.07 -0.24 -0.05 0.00 0.09 0.00 0.00 57.88 57.75 2h5m h LEU 56 Cb 0.66 -0.06 -0.02 0.00 0.09 0.00 0.00 40.66 41.33 2h5m h LEU 56 CO 0.05 0.41 -0.04 0.25 0.09 0.00 0.00 178.44 179.20 2h5m h LEU 57 N 0.04 0.44 -0.73 1.67 5.85 -1.07 -2.29 115.31 119.22 2h5m h LEU 57 Ca 0.05 -0.09 0.01 0.00 0.84 0.00 0.00 57.88 58.68 2h5m h LEU 57 Cb 0.28 -0.12 -0.04 0.00 0.37 0.00 0.00 40.66 41.15 2h5m h LEU 57 CO 0.00 0.54 0.47 0.50 -0.34 0.00 0.00 178.44 179.61 2h5m h LYS 58 N 0.45 0.96 -0.84 1.25 3.64 -0.59 0.24 116.57 121.68 2h5m h LYS 58 Ca 0.09 -0.06 -0.03 0.00 -1.27 0.00 0.00 60.65 59.39 2h5m h LYS 58 Cb 0.36 -0.21 -0.04 0.00 -0.41 0.00 0.00 32.23 31.92 2h5m h LYS 58 CO 0.01 0.64 0.42 0.00 -2.27 0.00 0.00 179.45 178.26 2h5m h ALA 59 N 1.26 1.17 -0.15 5.00 0.00 -0.81 0.29 119.26 126.02 2h5m h ALA 59 Ca 0.27 -0.15 -0.01 0.00 0.00 0.00 0.00 54.91 55.02 2h5m h ALA 59 Cb -0.10 -0.33 -0.01 0.00 0.00 0.00 0.00 17.79 17.35 2h5m h ALA 59 CO -0.06 0.64 0.06 0.28 0.00 0.00 0.00 179.25 180.18 2h5m h VAL 60 N 1.18 1.16 -0.70 0.00 2.07 -0.97 0.90 116.25 119.90 2h5m h VAL 60 Ca 0.29 -0.50 -0.04 0.00 0.82 0.00 0.00 66.70 67.27 2h5m h VAL 60 Cb 0.08 1.21 -0.03 0.00 -1.52 0.00 0.00 31.29 31.03 2h5m h VAL 60 CO -0.04 0.15 0.27 0.58 0.02 0.00 0.00 177.57 178.55 2h5m h VAL 61 N 0.08 1.25 0.14 2.57 2.07 -0.58 0.15 116.25 121.94 2h5m h VAL 61 Ca 0.05 -0.79 -0.01 0.00 0.82 0.00 0.00 66.70 66.77 2h5m h VAL 61 Cb 0.19 0.46 0.00 0.00 -1.52 0.00 0.00 31.29 30.42 2h5m h VAL 61 CO -0.00 0.32 -0.07 -0.08 0.02 0.00 0.00 177.57 177.75 2h5m h GLU 62 N 1.00 -0.19 -0.02 1.57 4.57 -0.25 -2.04 114.58 119.22 2h5m h GLU 62 Ca 0.23 0.01 -0.05 0.00 -1.18 0.00 0.00 59.36 58.38 2h5m h GLU 62 Cb 0.23 0.04 -0.01 0.00 -0.16 0.00 0.00 28.75 28.85 2h5m h GLU 62 CO -0.02 -0.00 -0.21 1.25 -1.18 0.00 0.00 179.01 178.86 2h5m h HIS 63 N -0.34 0.04 -0.24 0.92 2.76 -0.67 -2.50 115.15 115.12 2h5m h HIS 63 Ca -0.02 -0.00 -0.02 0.00 -2.20 0.00 0.00 60.37 58.12 2h5m h HIS 63 Cb 0.27 -0.01 -0.01 0.00 1.55 0.00 0.00 27.41 29.21 2h5m h HIS 63 CO -0.02 0.24 0.06 0.00 -1.30 0.00 0.00 177.93 176.92 2h5m h ALA 64 N 1.76 0.31 -0.35 5.26 0.00 -0.41 -2.39 119.26 123.44 2h5m h ALA 64 Ca 0.01 -0.15 -0.04 0.00 0.00 0.00 0.00 54.91 54.72 2h5m h ALA 64 Cb 0.39 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.07 2h5m h ALA 64 CO 0.03 -0.05 0.03 -0.09 0.00 0.00 0.00 179.25 179.17 2h5m h ARG 65 N 0.21 0.53 -0.04 0.00 9.65 -1.00 0.33 114.38 124.06 2h5m h ARG 65 Ca 0.07 -0.10 -0.07 0.00 -1.10 0.00 0.00 59.98 58.78 2h5m h ARG 65 Cb 0.26 -0.08 -0.01 0.00 -1.39 0.00 0.00 29.97 28.75 2h5m h ARG 65 CO -0.00 0.53 -0.32 0.93 2.80 0.00 0.00 179.97 183.91 2h5m h GLU 66 N 0.51 0.07 -0.29 0.20 5.08 -1.20 -2.99 114.58 115.97 2h5m h GLU 66 Ca 0.11 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.45 2h5m h GLU 66 Cb 0.28 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.53 2h5m h GLU 66 CO 0.01 0.39 0.00 0.09 -1.00 0.00 0.00 179.01 178.49 2h5m n ASN 67 N -4.14 2.74 -3.62 1.42 3.02 -0.89 -4.97 115.26 108.83 2h5m n ASN 67 Ca -0.02 -1.91 -0.26 0.00 -0.03 0.00 0.00 54.58 52.37 2h5m n ASN 67 Cb 0.38 -0.19 0.05 0.00 -0.61 0.00 0.00 39.78 39.41 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 0.52 -5.76 -4.87 6.41 5.15 0.61 -4.96 115.26 112.36 2h5m n ASN 68 Ca 0.11 -0.58 -0.31 0.00 -0.60 0.00 0.00 54.58 53.20 2h5m n ASN 68 Cb 0.40 -4.57 -0.04 0.00 -0.53 0.00 0.00 39.78 35.04 2h5m n ASN 68 CO 0.00 0.00 0.00 -0.76 1.40 0.00 0.00 177.26 177.90 2h5m s LEU 69 N -7.19 3.94 -0.22 1.20 1.43 0.84 -4.94 118.68 113.74 2h5m s LEU 69 Ca 0.57 1.14 -0.05 0.00 -1.03 0.00 0.00 54.13 54.76 2h5m s LEU 69 Cb -0.27 -3.98 -0.02 0.00 0.03 0.00 0.00 46.19 41.95 2h5m s LEU 69 CO 0.71 -0.30 0.01 -0.54 0.23 0.00 0.00 176.35 176.45 2h5m s LYS 70 N -3.48 3.56 -0.12 1.70 3.01 0.65 -4.66 119.74 120.40 2h5m s LYS 70 Ca 0.51 -0.53 -0.23 0.00 -1.01 0.00 0.00 55.97 54.71 2h5m s LYS 70 Cb -0.10 -3.14 -0.03 0.00 -1.01 0.00 0.00 37.83 33.55 2h5m s LYS 70 CO 0.26 -0.11 0.69 0.42 0.51 0.00 0.00 175.35 177.12 2h5m s ILE 71 N 1.32 5.02 -0.39 2.17 1.01 0.04 -0.76 121.20 129.62 2h5m s ILE 71 Ca 0.04 1.37 0.01 0.00 0.00 0.00 0.00 60.65 62.07 2h5m s ILE 71 Cb -0.15 -4.01 0.13 0.00 0.01 0.00 0.00 42.46 38.44 2h5m s ILE 71 CO 0.01 0.18 0.20 0.27 0.00 0.00 0.00 174.94 175.61 2h5m s ILE 72 N 1.30 0.91 -0.20 2.92 -4.36 -0.30 -2.01 121.20 119.46 2h5m s ILE 72 Ca 0.34 -2.08 -0.22 0.00 -0.26 0.00 0.00 60.65 58.44 2h5m s ILE 72 Cb -0.17 -1.66 -0.02 0.00 1.25 0.00 0.00 42.46 41.87 2h5m s ILE 72 CO 0.14 -0.88 0.67 0.00 0.24 0.00 0.00 174.94 175.11 2h5m s ALA 73 N 0.81 3.56 -0.15 2.27 0.00 -1.26 -2.49 121.76 124.49 2h5m s ALA 73 Ca 0.16 -0.24 0.19 0.00 0.00 0.00 0.00 51.96 52.07 2h5m s ALA 73 Cb -0.23 -3.04 -0.13 0.00 0.00 0.00 0.00 23.12 19.72 2h5m s ALA 73 CO -0.04 -0.63 0.79 0.43 0.00 0.00 0.00 175.76 176.31 2h5m n SER 74 N 5.23 0.69 -4.69 0.00 7.64 0.31 -4.49 113.62 118.31 2h5m n SER 74 Ca 0.00 0.29 -0.42 0.00 1.01 0.00 0.00 58.87 59.75 2h5m n SER 74 Cb 0.49 0.53 -0.03 0.00 -1.01 0.00 0.00 64.21 64.19 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 8.42 0.34 0.10 0.00 4.64 -1.89 0.36 113.55 125.52 2h5m h SER 76 Ca -0.43 0.08 -0.00 0.00 -0.47 0.00 0.00 61.79 60.96 2h5m h SER 76 Cb 1.20 0.04 0.00 0.00 -0.31 0.00 0.00 62.40 63.33 2h5m h SER 76 CO 0.93 0.18 -0.05 0.15 -0.87 0.00 0.00 176.83 177.17 2h5m h PHE 77 N 0.50 -0.13 -0.38 4.77 3.57 -1.95 0.48 116.94 123.81 2h5m h PHE 77 Ca 0.36 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.86 2h5m h PHE 77 Cb 0.46 0.04 -0.02 0.00 2.79 0.00 0.00 35.95 39.22 2h5m h PHE 77 CO -0.14 0.21 0.25 0.00 -2.23 0.00 0.00 178.31 176.40 2h5m h ALA 78 N 0.37 0.48 -0.32 2.41 0.00 -1.85 -1.67 119.26 118.68 2h5m h ALA 78 Ca -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 2h5m h ALA 78 Cb 0.39 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 2h5m h ALA 78 CO 0.02 -0.05 0.15 -0.22 0.00 0.00 0.00 179.25 179.15 2h5m h LYS 79 N 0.52 0.46 -0.77 0.00 3.64 -0.30 -0.37 116.57 119.75 2h5m h LYS 79 Ca 0.14 -0.07 0.07 0.00 -1.27 0.00 0.00 60.65 59.52 2h5m h LYS 79 Cb -0.05 -0.08 -0.06 0.00 -0.41 0.00 0.00 32.23 31.62 2h5m h LYS 79 CO -0.03 0.43 0.45 1.25 -2.27 0.00 0.00 179.45 179.27 2h5m h HIS 80 N 0.38 0.82 -0.06 1.91 2.76 -0.59 0.20 115.15 120.56 2h5m h HIS 80 Ca 0.11 0.03 -0.23 0.00 -2.20 0.00 0.00 60.37 58.08 2h5m h HIS 80 Cb 0.12 -0.25 0.01 0.00 1.55 0.00 0.00 27.41 28.83 2h5m h HIS 80 CO -0.02 0.38 -0.88 1.98 -1.30 0.00 0.00 177.93 178.09 2h5m h MET 81 N 0.79 0.59 -0.59 5.26 1.85 -1.11 -1.26 114.93 120.46 2h5m h MET 81 Ca 0.35 -0.56 -0.08 0.00 -0.61 0.00 0.00 59.70 58.81 2h5m h MET 81 Cb 0.25 0.14 -0.02 0.00 0.43 0.00 0.00 31.60 32.39 2h5m h MET 81 CO -0.20 1.18 0.07 -0.07 -0.40 0.00 0.00 176.91 177.49 2h5m h LEU 82 N 0.37 0.96 -0.38 3.39 3.38 -0.42 0.14 115.31 122.76 2h5m h LEU 82 Ca -0.08 -0.27 -0.12 0.00 0.09 0.00 0.00 57.88 57.50 2h5m h LEU 82 Cb 1.51 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 41.98 2h5m h LEU 82 CO 0.17 0.99 -0.58 1.05 0.09 0.00 0.00 178.44 180.16 2h5m h GLU 83 N 0.90 0.00 -0.15 1.13 4.11 -0.68 -3.23 114.58 116.65 2h5m h GLU 83 Ca 0.18 0.00 -0.07 0.00 0.07 0.00 0.00 59.36 59.54 2h5m h GLU 83 Cb 0.46 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.70 2h5m h GLU 83 CO 0.02 0.58 -0.17 -0.22 0.07 0.00 0.00 179.01 179.29 2h5m h LYS 84 N 0.00 0.39 -5.52 1.06 3.64 -0.81 -3.39 116.57 111.94 2h5m h LYS 84 Ca -0.01 -0.21 -0.63 0.00 -1.27 0.00 0.00 60.65 58.54 2h5m h LYS 84 Cb 1.28 0.01 -0.14 0.00 -0.41 0.00 0.00 32.23 32.98 2h5m h LYS 84 CO 0.08 0.78 0.67 -2.00 -2.27 0.00 0.00 179.45 176.70 2h5m s GLU 85 N -4.26 3.20 0.55 1.90 2.56 0.45 -4.86 118.70 118.22 2h5m s GLU 85 Ca -0.14 -0.89 0.23 0.00 0.00 0.00 0.00 54.97 54.17 2h5m s GLU 85 Cb 0.05 -4.35 1.47 0.00 2.00 0.00 0.00 34.13 33.31 2h5m s GLU 85 CO 0.76 -1.87 2.13 0.22 -0.56 0.00 0.00 175.26 175.95 2h5m h ASP 86 N 9.54 0.00 0.11 -1.70 3.58 -1.79 -0.64 116.42 125.52 2h5m h ASP 86 Ca -0.22 0.00 -0.01 0.00 0.42 0.00 0.00 57.03 57.22 2h5m h ASP 86 Cb 1.06 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 42.11 2h5m h ASP 86 CO 1.19 0.00 -0.06 0.28 -2.88 0.00 0.00 179.24 177.77 2h5m h SER 87 N 0.00 0.00 0.10 2.28 0.02 -1.90 -1.28 113.55 112.76 2h5m h SER 87 Ca 0.06 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.01 2h5m h SER 87 Cb 0.27 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.81 2h5m h SER 87 CO -0.00 0.06 -0.16 -1.22 -1.14 0.00 0.00 176.83 174.37 2h5m n TYR 88 N -4.07 0.00 1.98 3.45 4.01 -0.25 -4.04 117.16 118.24 2h5m n TYR 88 Ca -0.03 0.00 0.05 0.00 -0.16 0.00 0.00 57.90 57.76 2h5m n TYR 88 Cb 0.15 -0.05 0.28 0.00 -0.31 0.00 0.00 39.34 39.40 2h5m n TYR 88 CO 0.00 0.00 0.00 1.04 -0.46 0.00 0.00 176.86 177.44 2h5m n GLN 89 N -0.11 1.02 0.13 -0.72 6.02 -0.48 -1.68 117.38 121.56 2h5m n GLN 89 Ca 0.14 -0.03 0.02 0.00 -0.01 0.00 0.00 57.00 57.13 2h5m n GLN 89 Cb 0.39 -1.15 0.02 0.00 1.02 0.00 0.00 30.24 30.51 2h5m n GLN 89 CO 0.00 0.00 0.00 0.38 -1.01 0.00 0.00 177.06 176.43 2h5m h ASP 90 N 0.05 0.00 0.00 1.08 2.03 -1.74 -3.35 116.42 114.49 2h5m h ASP 90 Ca 0.00 0.00 -0.00 0.00 -0.73 0.00 0.00 57.03 56.30 2h5m h ASP 90 Cb 0.01 0.00 -0.00 0.00 -0.83 0.00 0.00 39.33 38.51 2h5m h ASP 90 CO 0.00 0.51 -1.04 1.33 -1.03 0.00 0.00 179.24 179.02 2h5m n VAL 91 N -3.21 0.01 -3.19 4.15 0.24 -1.17 -5.00 118.33 110.17 2h5m n VAL 91 Ca 0.01 -0.02 -0.39 0.00 -2.04 0.00 0.00 64.34 61.91 2h5m n VAL 91 Cb 0.74 0.16 -0.05 0.00 -1.47 0.00 0.00 33.84 33.22 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 -2.04 3.58 -0.91 6.34 5.04 -0.67 -0.78 117.35 127.91 2h5m s TYR 92 Ca -0.00 1.10 -0.07 0.00 -2.44 0.00 0.00 57.07 55.66 2h5m s TYR 92 Cb 0.00 -2.66 -0.11 0.00 0.35 0.00 0.00 41.96 39.54 2h5m s TYR 92 CO 0.03 0.19 2.67 1.28 -1.34 0.00 0.00 175.55 178.38 2h5m n LEU 93 N 3.47 6.10 0.03 6.97 4.77 -0.85 -4.33 117.00 133.16 2h5m n LEU 93 Ca -0.05 -3.35 -0.05 0.00 -0.03 0.00 0.00 56.01 52.53 2h5m n LEU 93 Cb 0.51 -1.27 -0.10 0.00 -2.33 0.00 0.00 43.42 40.23 2h5m n LEU 93 CO 0.45 1.33 -0.16 1.23 -1.33 0.00 0.00 177.39 178.91 2h5m h GLY 94 N 6.92 0.00 -7.71 -0.72 0.00 -1.87 -3.40 103.07 96.29 2h5m h GLY 94 Ca 0.53 0.00 -0.70 0.00 0.00 0.00 0.00 47.33 47.16 2h5m h GLY 94 CO 1.23 0.00 2.00 1.47 0.00 0.00 0.00 176.54 181.24 2h5m n LEU 95 N -3.13 5.14 -0.07 3.11 -0.00 -1.26 -4.70 117.00 116.08 2h5m n LEU 95 Ca -0.08 -4.10 -0.05 0.00 -0.00 0.00 0.00 56.01 51.78 2h5m n LEU 95 Cb 0.94 -1.70 -0.02 0.00 -0.00 0.00 0.00 43.42 42.64 2h5m n LEU 95 CO 0.45 0.38 -0.36 -1.84 -0.00 0.00 0.00 177.39 176.02 2h5m n GLU 96 N 7.42 0.46 0.00 1.47 -0.00 -1.26 -5.02 120.64 123.70 2h5m n GLU 96 Ca 0.45 0.53 0.00 0.00 -0.00 0.00 0.00 57.16 58.14 2h5m n GLU 96 Cb 0.45 -1.70 0.00 0.00 -0.00 0.00 0.00 31.44 30.19 2h5m n GLU 96 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 177.13 174.74 2h5m n HIS 97 N -4.61 0.00 -0.01 -1.84 1.44 -1.26 -5.00 115.22 103.94 2h5m n HIS 97 Ca -0.08 0.00 -0.21 0.00 -2.01 0.00 0.00 57.72 55.41 2h5m n HIS 97 Cb 0.29 0.00 -0.14 0.00 0.12 0.00 0.00 29.99 30.26 2h5m n HIS 97 CO 0.00 0.00 0.00 -2.39 -2.81 0.00 0.00 176.34 171.14 2h5m n HIS 98 N -0.59 1.18 -1.42 -1.40 1.44 -1.26 -5.08 115.22 108.09 2h5m n HIS 98 Ca 0.00 0.27 0.19 0.00 -2.01 0.00 0.00 57.72 56.17 2h5m n HIS 98 Cb 0.00 -1.15 -0.05 0.00 0.12 0.00 0.00 29.99 28.91 2h5m n HIS 98 CO 0.00 0.00 0.00 0.72 -2.81 0.00 0.00 176.34 174.25 2h5m n HIS 99 N -3.56 -3.57 0.00 -1.40 8.25 -1.26 -4.73 115.22 108.95 2h5m n HIS 99 Ca -0.33 1.78 0.00 0.00 -0.26 0.00 0.00 57.72 58.91 2h5m n HIS 99 Cb 1.01 -3.24 0.00 0.00 1.12 0.00 0.00 29.99 28.89 2h5m n HIS 99 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 2h5m n HIS 100 N -4.18 0.00 0.00 4.41 -0.00 -1.26 -3.75 115.22 110.44 2h5m n HIS 100 Ca 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.73 2h5m n HIS 100 Cb 0.67 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 30.66 2h5m n HIS 100 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2h5m n HIS 101 N 0.00 -0.70 0.19 1.57 -0.00 -1.26 -5.05 115.22 109.97 2h5m n HIS 101 Ca 0.00 0.00 0.02 0.00 0.46 0.00 0.00 57.72 58.20 2h5m n HIS 101 Cb 0.00 0.37 0.02 0.00 -0.12 0.00 0.00 29.99 30.26 2h5m n HIS 101 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38