#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a9e s ILE 2 N 0.00 5.13 -0.04 1.12 1.01 -1.26 -5.10 121.20 122.07 1a9e s ILE 2 Ca 0.00 0.23 -0.00 0.00 0.00 0.00 0.00 60.65 60.88 1a9e s ILE 2 Cb 0.00 -3.63 0.03 0.00 0.01 0.00 0.00 42.46 38.87 1a9e s ILE 2 CO 0.00 0.14 0.02 -1.10 0.00 0.00 0.00 174.94 174.01 1a9e s GLN 3 N -2.33 0.17 -0.06 2.79 -0.21 -1.26 -4.37 119.66 114.39 1a9e s GLN 3 Ca 0.38 0.18 0.02 0.00 0.02 0.00 0.00 55.36 55.95 1a9e s GLN 3 Cb -0.13 -0.50 0.02 0.00 1.00 0.00 0.00 33.01 33.40 1a9e s GLN 3 CO 0.21 -0.21 -0.10 1.03 -2.12 0.00 0.00 175.29 174.10 1a9e s ARG 4 N 1.43 1.45 0.19 2.91 0.52 -0.04 -4.95 118.95 120.46 1a9e s ARG 4 Ca -0.04 -0.32 -0.30 0.00 -0.52 0.00 0.00 55.73 54.54 1a9e s ARG 4 Cb -0.13 -1.24 -0.08 0.00 0.52 0.00 0.00 34.95 34.02 1a9e s ARG 4 CO -0.03 -0.00 0.96 -0.08 0.02 0.00 0.00 175.30 176.17 1a9e s THR 5 N 0.73 4.20 0.47 0.02 -1.32 -1.26 -2.37 115.64 116.11 1a9e s THR 5 Ca -0.14 2.05 -0.22 0.00 -1.21 0.00 0.00 61.69 62.17 1a9e s THR 5 Cb -0.15 -4.30 -0.07 0.00 -1.51 0.00 0.00 72.50 66.46 1a9e s THR 5 CO 0.03 0.42 1.13 -2.16 -2.21 0.00 0.00 174.62 171.82 1a9e s PRO 6 N -0.72 3.72 -0.13 7.08 0.04 -1.26 -4.43 135.00 139.28 1a9e s PRO 6 Ca 0.44 1.66 -0.09 0.00 0.04 0.00 0.00 61.00 63.05 1a9e s PRO 6 Cb -0.25 -2.29 -0.04 0.00 0.04 0.00 0.00 34.50 31.95 1a9e s PRO 6 CO 0.32 -0.56 0.16 0.15 0.04 0.00 0.00 177.00 177.11 1a9e s LYS 7 N -2.87 3.69 0.01 4.56 1.02 -0.13 -4.90 119.74 121.11 1a9e s LYS 7 Ca 0.65 -0.11 0.07 0.00 0.02 0.00 0.00 55.97 56.61 1a9e s LYS 7 Cb -0.25 -3.26 -0.03 0.00 -0.52 0.00 0.00 37.83 33.77 1a9e s LYS 7 CO 0.30 0.63 -0.22 0.42 -0.92 0.00 0.00 175.35 175.56 1a9e s ILE 8 N -0.62 2.45 -0.11 2.17 1.09 -1.26 -1.52 121.20 123.41 1a9e s ILE 8 Ca 0.14 -1.13 -0.04 0.00 -1.10 0.00 0.00 60.65 58.52 1a9e s ILE 8 Cb -0.12 -1.95 0.05 0.00 -1.06 0.00 0.00 42.46 39.39 1a9e s ILE 8 CO 0.03 0.46 0.16 -1.10 -0.10 0.00 0.00 174.94 174.39 1a9e s GLN 9 N -1.01 0.05 -0.16 2.79 -0.21 -0.82 -4.98 119.66 115.32 1a9e s GLN 9 Ca 0.12 0.42 -0.04 0.00 0.02 0.00 0.00 55.36 55.87 1a9e s GLN 9 Cb -0.10 -0.62 -0.03 0.00 1.00 0.00 0.00 33.01 33.26 1a9e s GLN 9 CO 0.02 -0.41 -0.02 0.08 -2.12 0.00 0.00 175.29 172.84 1a9e s VAL 10 N 2.27 4.06 0.18 1.09 1.01 -1.26 -0.76 120.40 127.00 1a9e s VAL 10 Ca 0.04 -0.30 -0.24 0.00 0.00 0.00 0.00 61.98 61.48 1a9e s VAL 10 Cb -0.13 -2.79 0.05 0.00 0.00 0.00 0.00 36.38 33.51 1a9e s VAL 10 CO -0.07 0.49 0.82 -0.72 0.00 0.00 0.00 175.10 175.62 1a9e s TYR 11 N 0.36 -0.23 0.21 5.22 1.13 -0.42 -4.65 117.35 118.97 1a9e s TYR 11 Ca -0.03 -0.10 0.05 0.00 -1.41 0.00 0.00 57.07 55.58 1a9e s TYR 11 Cb -0.14 0.64 -0.03 0.00 -1.10 0.00 0.00 41.96 41.33 1a9e s TYR 11 CO 0.02 -0.95 0.26 -1.54 -2.51 0.00 0.00 175.55 170.84 1a9e s SER 12 N -2.86 6.00 0.33 -0.18 1.04 -1.26 0.23 113.70 117.00 1a9e s SER 12 Ca 0.10 -0.01 0.05 0.00 0.48 0.00 0.00 55.95 56.56 1a9e s SER 12 Cb -0.03 -1.69 0.57 0.00 0.10 0.00 0.00 66.02 64.97 1a9e s SER 12 CO 0.01 -0.01 1.83 -0.09 0.98 0.00 0.00 173.24 175.96 1a9e h ARG 13 N 1.72 0.44 -5.10 4.02 2.43 -1.66 -3.45 114.38 112.77 1a9e h ARG 13 Ca -0.49 -0.12 -0.35 0.00 -0.81 0.00 0.00 59.98 58.21 1a9e h ARG 13 Cb 1.22 -0.05 -0.15 0.00 -0.42 0.00 0.00 29.97 30.57 1a9e h ARG 13 CO 0.63 0.56 -0.70 -1.01 -1.51 0.00 0.00 179.97 177.94 1a9e s HIS 14 N -4.74 1.36 0.06 2.20 3.76 -1.26 -5.05 115.29 111.63 1a9e s HIS 14 Ca -0.07 -0.79 -0.34 0.00 -0.15 0.00 0.00 55.06 53.72 1a9e s HIS 14 Cb 0.15 -0.71 -0.13 0.00 1.11 0.00 0.00 32.58 33.00 1a9e s HIS 14 CO 0.77 0.07 1.72 -2.30 -0.85 0.00 0.00 174.74 174.14 1a9e n PRO 15 N -0.26 2.22 -1.87 8.40 -0.02 -1.26 -4.86 135.00 137.35 1a9e n PRO 15 Ca -0.09 0.81 -0.42 0.00 -2.02 0.00 0.00 63.50 61.78 1a9e n PRO 15 Cb 0.61 -2.62 -0.03 0.00 -0.02 0.00 0.00 33.50 31.45 1a9e n PRO 15 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1a9e s ALA 16 N 2.26 3.69 -0.24 3.55 0.00 -1.26 -5.01 121.76 124.75 1a9e s ALA 16 Ca 0.84 1.25 0.02 0.00 0.00 0.00 0.00 51.96 54.07 1a9e s ALA 16 Cb -0.67 -3.72 0.06 0.00 0.00 0.00 0.00 23.12 18.79 1a9e s ALA 16 CO 0.43 -1.19 -0.09 -1.21 0.00 0.00 0.00 175.76 173.70 1a9e s GLU 17 N 2.90 1.97 -0.02 0.00 2.02 -1.26 -5.09 118.70 119.21 1a9e s GLU 17 Ca 0.76 -1.09 -0.37 0.00 0.02 0.00 0.00 54.97 54.29 1a9e s GLU 17 Cb -0.41 -2.67 -0.16 0.00 0.10 0.00 0.00 34.13 30.99 1a9e s GLU 17 CO 0.34 -0.54 1.49 0.09 0.02 0.00 0.00 175.26 176.65 1a9e n ASN 18 N 4.58 2.00 0.00 -0.19 3.02 -1.26 -1.16 115.26 122.25 1a9e n ASN 18 Ca -0.14 1.10 0.00 0.00 -0.03 0.00 0.00 54.58 55.51 1a9e n ASN 18 Cb 0.44 -1.19 0.00 0.00 -0.61 0.00 0.00 39.78 38.41 1a9e n ASN 18 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1a9e n GLY 19 N 3.13 3.10 3.72 7.41 0.00 -0.60 -5.02 105.19 116.93 1a9e n GLY 19 Ca 0.21 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.87 1a9e n GLY 19 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1a9e s LYS 20 N -0.27 4.19 0.37 1.61 1.02 -0.31 -4.93 119.74 121.42 1a9e s LYS 20 Ca 0.00 -0.12 -0.26 0.00 0.02 0.00 0.00 55.97 55.61 1a9e s LYS 20 Cb 0.00 -3.44 -0.12 0.00 -0.52 0.00 0.00 37.83 33.75 1a9e s LYS 20 CO 0.00 0.24 1.06 0.43 -0.92 0.00 0.00 175.35 176.16 1a9e n SER 21 N 3.67 1.54 -1.25 2.83 7.64 -1.26 -4.28 113.62 122.50 1a9e n SER 21 Ca -0.14 1.10 -0.02 0.00 1.01 0.00 0.00 58.87 60.82 1a9e n SER 21 Cb 0.52 -1.36 -0.00 0.00 -1.01 0.00 0.00 64.21 62.36 1a9e n SER 21 CO 0.00 0.00 0.00 -3.20 -3.01 0.00 0.00 175.04 168.83 1a9e n ASN 22 N 0.73 -0.20 -4.10 6.43 2.85 0.75 -4.99 115.26 116.73 1a9e n ASN 22 Ca 0.09 -1.24 -0.26 0.00 -0.11 0.00 0.00 54.58 53.06 1a9e n ASN 22 Cb 0.37 0.36 -0.16 0.00 1.24 0.00 0.00 39.78 41.59 1a9e n ASN 22 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1a9e s PHE 23 N -5.51 1.73 -0.27 1.20 0.08 -1.26 -1.20 117.98 112.74 1a9e s PHE 23 Ca 0.03 -0.59 -0.13 0.00 0.12 0.00 0.00 56.93 56.36 1a9e s PHE 23 Cb -0.00 -1.19 -0.04 0.00 -0.57 0.00 0.00 43.02 41.21 1a9e s PHE 23 CO 0.02 -0.25 0.30 -1.17 -0.10 0.00 0.00 175.22 174.03 1a9e s LEU 24 N 0.33 4.03 -0.07 -0.37 2.96 -0.23 -1.50 118.68 123.83 1a9e s LEU 24 Ca -0.10 0.18 -0.01 0.00 -0.22 0.00 0.00 54.13 53.98 1a9e s LEU 24 Cb -0.14 -2.31 -0.03 0.00 0.50 0.00 0.00 46.19 44.21 1a9e s LEU 24 CO 0.04 -0.13 -0.02 0.20 -1.32 0.00 0.00 176.35 175.12 1a9e s ASN 25 N 1.67 5.07 -0.25 3.68 0.01 0.14 -2.42 114.94 122.83 1a9e s ASN 25 Ca 0.12 0.09 -0.01 0.00 -0.71 0.00 0.00 52.86 52.35 1a9e s ASN 25 Cb -0.16 -1.38 0.08 0.00 0.41 0.00 0.00 41.25 40.20 1a9e s ASN 25 CO 0.10 0.37 0.04 0.00 -1.51 0.00 0.00 177.10 176.10 1a9e s TYR 27 N 1.62 3.24 -0.15 0.00 5.04 0.06 -1.19 117.35 125.97 1a9e s TYR 27 Ca 0.02 -0.62 -0.05 0.00 -2.44 0.00 0.00 57.07 53.99 1a9e s TYR 27 Cb -0.18 -2.55 -0.03 0.00 0.35 0.00 0.00 41.96 39.55 1a9e s TYR 27 CO -0.14 -0.58 -0.00 0.14 -1.34 0.00 0.00 175.55 173.63 1a9e s VAL 28 N 1.66 4.23 0.21 3.14 -7.23 -0.66 -1.94 120.40 119.82 1a9e s VAL 28 Ca 0.05 -0.24 0.01 0.00 -1.81 0.00 0.00 61.98 59.99 1a9e s VAL 28 Cb -0.19 -2.86 -0.00 0.00 0.56 0.00 0.00 36.38 33.89 1a9e s VAL 28 CO 0.09 0.50 0.24 -1.54 -0.31 0.00 0.00 175.10 174.09 1a9e n SER 29 N 3.30 -0.65 -1.56 4.85 3.41 -0.57 -0.82 113.62 121.58 1a9e n SER 29 Ca -0.17 -2.22 -0.18 0.00 -0.26 0.00 0.00 58.87 56.03 1a9e n SER 29 Cb 0.53 1.30 -0.08 0.00 -0.26 0.00 0.00 64.21 65.70 1a9e n SER 29 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1a9e n GLY 30 N -0.36 1.69 3.93 5.00 0.00 -0.93 -0.96 105.19 113.56 1a9e n GLY 30 Ca 0.02 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.84 1a9e n GLY 30 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1a9e s PHE 31 N -2.57 2.98 -0.30 1.61 -0.71 -1.21 -4.36 117.98 113.43 1a9e s PHE 31 Ca 0.00 -0.28 -0.17 0.00 -1.04 0.00 0.00 56.93 55.43 1a9e s PHE 31 Cb 0.00 -1.95 0.19 0.00 -1.21 0.00 0.00 43.02 40.05 1a9e s PHE 31 CO 0.00 0.03 1.21 -1.58 -1.34 0.00 0.00 175.22 173.54 1a9e s HIS 32 N -2.26 -0.20 0.44 3.49 2.46 -1.00 -1.37 115.29 116.85 1a9e s HIS 32 Ca 0.44 0.40 -0.07 0.00 0.47 0.00 0.00 55.06 56.30 1a9e s HIS 32 Cb -0.08 0.17 0.11 0.00 -0.13 0.00 0.00 32.58 32.65 1a9e s HIS 32 CO 0.29 -0.10 0.34 -0.35 -2.47 0.00 0.00 174.74 172.46 1a9e n PRO 33 N 3.04 -2.10 0.18 2.88 -0.04 -1.26 -0.86 135.00 136.83 1a9e n PRO 33 Ca -0.17 -0.56 0.07 0.00 -0.04 0.00 0.00 63.50 62.80 1a9e n PRO 33 Cb 0.57 -0.57 0.18 0.00 -0.04 0.00 0.00 33.50 33.63 1a9e n PRO 33 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1a9e h SER 34 N -1.88 0.00 -2.31 3.54 4.64 -2.00 -3.45 113.55 112.09 1a9e h SER 34 Ca -0.14 0.00 -0.54 0.00 -0.47 0.00 0.00 61.79 60.65 1a9e h SER 34 Cb 0.43 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 62.54 1a9e h SER 34 CO 0.09 0.32 1.26 0.47 -0.87 0.00 0.00 176.83 178.10 1a9e n ASP 35 N -3.24 4.08 -3.78 4.97 9.92 -1.26 -4.95 116.55 122.29 1a9e n ASP 35 Ca 0.02 0.84 -0.13 0.00 -0.53 0.00 0.00 54.79 54.99 1a9e n ASP 35 Cb 0.61 -1.53 -0.08 0.00 -0.64 0.00 0.00 41.12 39.48 1a9e n ASP 35 CO 0.00 0.00 0.00 -0.51 0.13 0.00 0.00 177.20 176.82 1a9e s ILE 36 N 4.83 0.07 -0.16 0.53 2.07 -1.26 -4.52 121.20 122.75 1a9e s ILE 36 Ca 0.90 -0.56 0.00 0.00 -1.41 0.00 0.00 60.65 59.58 1a9e s ILE 36 Cb -0.43 -0.67 0.04 0.00 0.13 0.00 0.00 42.46 41.52 1a9e s ILE 36 CO 0.42 -0.31 -0.09 -0.70 -1.91 0.00 0.00 174.94 172.35 1a9e s GLU 37 N -1.64 1.76 -0.06 3.50 2.12 -0.27 -4.99 118.70 119.12 1a9e s GLU 37 Ca -0.12 -0.56 0.05 0.00 0.36 0.00 0.00 54.97 54.70 1a9e s GLU 37 Cb -0.04 -2.06 -0.00 0.00 0.26 0.00 0.00 34.13 32.28 1a9e s GLU 37 CO 0.02 -0.37 -0.20 0.08 -0.54 0.00 0.00 175.26 174.25 1a9e s VAL 38 N 1.56 1.68 0.01 3.70 1.01 -1.26 -0.45 120.40 126.66 1a9e s VAL 38 Ca 0.02 -0.85 0.03 0.00 0.00 0.00 0.00 61.98 61.18 1a9e s VAL 38 Cb -0.15 -1.45 -0.01 0.00 0.00 0.00 0.00 36.38 34.77 1a9e s VAL 38 CO -0.08 0.48 -0.10 -1.81 0.00 0.00 0.00 175.10 173.58 1a9e s ASP 39 N 0.08 1.17 -0.25 3.32 1.01 0.13 -4.98 116.67 117.14 1a9e s ASP 39 Ca -0.07 -0.29 -0.08 0.00 0.71 0.00 0.00 52.55 52.81 1a9e s ASP 39 Cb -0.14 -0.09 -0.04 0.00 1.01 0.00 0.00 42.92 43.67 1a9e s ASP 39 CO 0.04 0.04 0.11 -0.76 0.21 0.00 0.00 175.17 174.81 1a9e s LEU 40 N -0.64 3.65 0.04 1.23 1.02 -1.26 -0.44 118.68 122.27 1a9e s LEU 40 Ca 0.01 -0.12 0.01 0.00 0.02 0.00 0.00 54.13 54.05 1a9e s LEU 40 Cb -0.05 -1.99 -0.04 0.00 0.02 0.00 0.00 46.19 44.13 1a9e s LEU 40 CO 0.00 -0.02 0.10 -0.76 0.02 0.00 0.00 176.35 175.69 1a9e s LEU 41 N 1.56 3.93 -0.28 1.79 1.43 0.12 -0.95 118.68 126.28 1a9e s LEU 41 Ca 0.06 0.10 -0.01 0.00 -1.03 0.00 0.00 54.13 53.26 1a9e s LEU 41 Cb -0.15 -2.48 0.09 0.00 0.03 0.00 0.00 46.19 43.68 1a9e s LEU 41 CO 0.06 0.21 0.07 -0.75 0.23 0.00 0.00 176.35 176.17 1a9e s LYS 42 N -2.15 0.85 -1.21 1.70 2.20 0.38 -1.80 119.74 119.72 1a9e s LYS 42 Ca 0.28 -1.01 -0.01 0.00 -0.36 0.00 0.00 55.97 54.87 1a9e s LYS 42 Cb -0.12 -2.15 0.00 0.00 -1.51 0.00 0.00 37.83 34.05 1a9e s LYS 42 CO 0.20 -0.88 1.01 0.09 -0.36 0.00 0.00 175.35 175.40 1a9e n ASN 43 N 4.82 -2.36 0.00 1.43 3.02 0.62 -2.16 115.26 120.63 1a9e n ASN 43 Ca -0.04 -0.61 0.00 0.00 -0.03 0.00 0.00 54.58 53.90 1a9e n ASN 43 Cb 0.43 -5.10 0.00 0.00 -0.61 0.00 0.00 39.78 34.50 1a9e n ASN 43 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1a9e n GLY 44 N -1.20 1.73 3.80 7.41 0.00 -1.26 -4.96 105.19 110.71 1a9e n GLY 44 Ca -0.27 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.43 1a9e n GLY 44 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1a9e s GLU 45 N 0.00 3.28 -0.14 1.61 -1.05 -0.92 -4.97 118.70 116.51 1a9e s GLU 45 Ca 0.00 1.19 -0.20 0.00 -0.15 0.00 0.00 54.97 55.81 1a9e s GLU 45 Cb 0.00 -2.03 -0.03 0.00 -0.44 0.00 0.00 34.13 31.63 1a9e s GLU 45 CO 0.00 -0.84 0.58 0.50 0.95 0.00 0.00 175.26 176.45 1a9e s ARG 46 N -4.15 4.30 0.16 -4.83 3.52 -1.26 -0.47 118.95 116.21 1a9e s ARG 46 Ca 0.63 0.59 -0.30 0.00 -0.13 0.00 0.00 55.73 56.52 1a9e s ARG 46 Cb -0.16 -3.50 -0.07 0.00 -1.56 0.00 0.00 34.95 29.66 1a9e s ARG 46 CO 0.38 -0.03 0.96 0.42 -0.81 0.00 0.00 175.30 176.22 1a9e s ILE 47 N 1.22 4.34 -0.17 4.11 1.01 -0.13 -4.93 121.20 126.65 1a9e s ILE 47 Ca 0.29 2.06 0.15 0.00 0.00 0.00 0.00 60.65 63.16 1a9e s ILE 47 Cb -0.16 -4.32 -0.24 0.00 0.01 0.00 0.00 42.46 37.75 1a9e s ILE 47 CO 0.12 0.38 0.18 -0.62 0.00 0.00 0.00 174.94 174.99 1a9e n GLU 48 N 2.34 0.68 -1.97 2.79 1.02 -1.26 -4.59 120.64 119.64 1a9e n GLU 48 Ca 0.01 0.07 -0.40 0.00 -0.02 0.00 0.00 57.16 56.81 1a9e n GLU 48 Cb 0.48 -1.58 -0.01 0.00 -0.02 0.00 0.00 31.44 30.32 1a9e n GLU 48 CO 0.00 0.00 0.00 0.36 1.18 0.00 0.00 177.13 178.67 1a9e n LYS 49 N -2.86 4.28 -4.28 3.49 0.00 -1.26 -4.93 118.16 112.61 1a9e n LYS 49 Ca -0.30 -3.31 -0.34 0.00 -0.00 0.00 0.00 58.31 54.36 1a9e n LYS 49 Cb 1.12 -2.72 -0.11 0.00 -0.00 0.00 0.00 35.03 33.33 1a9e n LYS 49 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 1a9e s VAL 50 N -0.39 4.26 0.41 0.58 1.01 -1.26 -4.71 120.40 120.30 1a9e s VAL 50 Ca 0.53 -0.23 0.07 0.00 0.00 0.00 0.00 61.98 62.35 1a9e s VAL 50 Cb 0.17 -2.87 -0.04 0.00 0.00 0.00 0.00 36.38 33.64 1a9e s VAL 50 CO -0.07 0.51 0.23 -1.61 0.00 0.00 0.00 175.10 174.16 1a9e s GLU 51 N 0.08 2.30 0.14 2.72 2.02 -0.32 -4.95 118.70 120.70 1a9e s GLU 51 Ca 0.02 -1.77 -0.18 0.00 0.02 0.00 0.00 54.97 53.05 1a9e s GLU 51 Cb -0.13 -2.08 0.05 0.00 0.10 0.00 0.00 34.13 32.07 1a9e s GLU 51 CO 0.02 -0.14 0.48 -3.38 0.02 0.00 0.00 175.26 172.26 1a9e s HIS 52 N -2.57 -0.31 1.07 1.61 -3.43 -1.26 -0.74 115.29 109.66 1a9e s HIS 52 Ca 0.43 0.02 -0.18 0.00 -0.80 0.00 0.00 55.06 54.53 1a9e s HIS 52 Cb 0.02 0.37 0.25 0.00 -1.43 0.00 0.00 32.58 31.79 1a9e s HIS 52 CO 0.24 -0.77 1.27 -1.54 -2.00 0.00 0.00 174.74 171.94 1a9e s SER 53 N -2.79 2.12 0.29 7.38 1.04 -0.04 -4.98 113.70 116.72 1a9e s SER 53 Ca 0.03 0.28 -0.09 0.00 0.48 0.00 0.00 55.95 56.65 1a9e s SER 53 Cb 0.01 -0.30 -0.07 0.00 0.10 0.00 0.00 66.02 65.75 1a9e s SER 53 CO -0.11 -3.35 0.62 -1.81 0.98 0.00 0.00 173.24 169.57 1a9e s ASP 54 N -4.64 6.58 0.03 7.02 1.01 -1.26 -4.75 116.67 120.65 1a9e s ASP 54 Ca 0.75 0.96 -0.30 0.00 0.71 0.00 0.00 52.55 54.66 1a9e s ASP 54 Cb -0.04 -2.24 -0.08 0.00 1.01 0.00 0.00 42.92 41.56 1a9e s ASP 54 CO 0.54 -0.19 1.80 -0.22 0.21 0.00 0.00 175.17 177.31 1a9e s LEU 55 N -3.25 4.39 0.27 1.23 2.96 -1.26 -4.85 118.68 118.16 1a9e s LEU 55 Ca 0.48 2.53 0.03 0.00 -0.22 0.00 0.00 54.13 56.95 1a9e s LEU 55 Cb -0.11 -3.54 -0.04 0.00 0.50 0.00 0.00 46.19 43.00 1a9e s LEU 55 CO 0.25 -0.98 0.19 -0.55 -1.32 0.00 0.00 176.35 173.94 1a9e s SER 56 N 3.49 0.98 0.14 3.68 0.15 -1.24 -5.04 113.70 115.86 1a9e s SER 56 Ca 0.80 -1.56 -0.10 0.00 0.70 0.00 0.00 55.95 55.80 1a9e s SER 56 Cb -0.40 0.44 -0.00 0.00 -1.71 0.00 0.00 66.02 64.35 1a9e s SER 56 CO 0.36 -0.93 0.28 0.72 1.20 0.00 0.00 173.24 174.86 1a9e s PHE 57 N -3.79 0.26 0.49 3.44 -0.12 -1.26 -1.86 117.98 115.14 1a9e s PHE 57 Ca 0.39 -0.64 0.07 0.00 -0.05 0.00 0.00 56.93 56.71 1a9e s PHE 57 Cb 0.05 -0.01 0.04 0.00 -0.63 0.00 0.00 43.02 42.47 1a9e s PHE 57 CO 0.19 -0.68 0.68 -1.12 -0.05 0.00 0.00 175.22 174.24 1a9e s SER 58 N -2.92 5.39 0.50 1.98 0.01 -0.50 -4.96 113.70 113.20 1a9e s SER 58 Ca 0.12 -0.49 0.30 0.00 1.31 0.00 0.00 55.95 57.19 1a9e s SER 58 Cb 0.03 -0.38 1.41 0.00 0.21 0.00 0.00 66.02 67.29 1a9e s SER 58 CO -0.04 -1.03 1.82 0.11 0.41 0.00 0.00 173.24 174.51 1a9e h LYS 59 N 0.38 0.11 -0.08 12.44 1.57 -2.03 0.26 116.57 129.22 1a9e h LYS 59 Ca -0.37 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.40 1a9e h LYS 59 Cb 1.28 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 33.57 1a9e h LYS 59 CO 0.44 0.07 0.00 -0.40 -0.57 0.00 0.00 179.45 179.00 1a9e n ASP 60 N -4.33 0.60 0.00 0.86 5.75 -1.26 -4.90 116.55 113.26 1a9e n ASP 60 Ca 0.24 -1.72 0.00 0.00 -0.01 0.00 0.00 54.79 53.30 1a9e n ASP 60 Cb 1.07 -0.05 0.00 0.00 -1.03 0.00 0.00 41.12 41.11 1a9e n ASP 60 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1a9e n TRP 61 N -0.30 0.00 -2.91 2.11 7.02 0.91 -5.03 117.44 119.24 1a9e n TRP 61 Ca 0.10 0.00 -0.36 0.00 -1.02 0.00 0.00 57.50 56.22 1a9e n TRP 61 Cb 0.13 -0.17 -0.06 0.00 -2.42 0.00 0.00 31.31 28.79 1a9e n TRP 61 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1a9e s SER 62 N -2.82 7.17 0.67 -0.99 1.04 -1.26 -4.78 113.70 112.74 1a9e s SER 62 Ca 0.00 1.66 -0.07 0.00 0.48 0.00 0.00 55.95 58.01 1a9e s SER 62 Cb 0.00 -2.51 0.04 0.00 0.10 0.00 0.00 66.02 63.64 1a9e s SER 62 CO 0.00 -0.08 0.99 -0.36 0.98 0.00 0.00 173.24 174.77 1a9e s PHE 63 N -1.68 3.09 -0.12 5.02 0.08 -0.47 -1.40 117.98 122.49 1a9e s PHE 63 Ca 0.50 0.60 -0.21 0.00 0.12 0.00 0.00 56.93 57.94 1a9e s PHE 63 Cb -0.16 -3.03 0.05 0.00 -0.57 0.00 0.00 43.02 39.31 1a9e s PHE 63 CO 0.21 -1.19 0.53 1.52 -0.10 0.00 0.00 175.22 176.20 1a9e s TYR 64 N -3.18 -0.52 0.03 0.36 -0.85 -0.78 -2.18 117.35 110.22 1a9e s TYR 64 Ca 0.58 1.10 -0.08 0.00 -0.52 0.00 0.00 57.07 58.15 1a9e s TYR 64 Cb -0.11 0.24 0.00 0.00 0.38 0.00 0.00 41.96 42.47 1a9e s TYR 64 CO 0.46 -0.40 0.16 -0.51 -1.52 0.00 0.00 175.55 173.74 1a9e s LEU 65 N -0.48 1.51 -0.16 -3.49 1.43 -0.00 -3.59 118.68 113.90 1a9e s LEU 65 Ca -0.06 -0.34 0.01 0.00 -1.03 0.00 0.00 54.13 52.71 1a9e s LEU 65 Cb -0.03 0.80 0.02 0.00 0.03 0.00 0.00 46.19 47.00 1a9e s LEU 65 CO 0.04 -0.48 -0.17 -0.22 0.23 0.00 0.00 176.35 175.75 1a9e s LEU 66 N -1.85 1.87 -0.09 1.79 2.96 -1.26 -1.65 118.68 120.46 1a9e s LEU 66 Ca -0.08 -0.55 -0.01 0.00 -0.22 0.00 0.00 54.13 53.27 1a9e s LEU 66 Cb -0.03 -1.30 -0.03 0.00 0.50 0.00 0.00 46.19 45.33 1a9e s LEU 66 CO -0.02 -0.02 -0.04 -0.31 -1.32 0.00 0.00 176.35 174.63 1a9e s TYR 67 N 1.33 3.01 0.11 5.38 1.51 -0.33 -0.86 117.35 127.50 1a9e s TYR 67 Ca 0.03 0.02 -0.19 0.00 -1.01 0.00 0.00 57.07 55.93 1a9e s TYR 67 Cb -0.13 -1.77 0.04 0.00 -0.11 0.00 0.00 41.96 40.00 1a9e s TYR 67 CO -0.10 0.32 0.46 1.52 -1.11 0.00 0.00 175.55 176.64 1a9e s TYR 68 N -0.66 -0.31 0.09 2.71 1.13 0.08 -0.39 117.35 119.99 1a9e s TYR 68 Ca 0.10 0.11 -0.18 0.00 -1.41 0.00 0.00 57.07 55.69 1a9e s TYR 68 Cb -0.12 0.32 0.04 0.00 -1.10 0.00 0.00 41.96 41.11 1a9e s TYR 68 CO 0.02 -0.70 0.44 -0.08 -2.51 0.00 0.00 175.55 172.71 1a9e s THR 69 N -3.39 0.05 0.20 -3.49 -1.32 -1.02 -1.17 115.64 105.51 1a9e s THR 69 Ca 0.00 -0.44 -0.29 0.00 -1.21 0.00 0.00 61.69 59.74 1a9e s THR 69 Cb 0.01 -1.06 -0.08 0.00 -1.51 0.00 0.00 72.50 69.85 1a9e s THR 69 CO -0.09 -0.24 0.92 -0.70 -2.21 0.00 0.00 174.62 172.30 1a9e s GLU 70 N -3.20 4.79 0.13 7.08 2.12 -1.26 -1.07 118.70 127.29 1a9e s GLU 70 Ca -0.01 1.44 -0.16 0.00 0.36 0.00 0.00 54.97 56.60 1a9e s GLU 70 Cb 0.00 -3.30 0.04 0.00 0.26 0.00 0.00 34.13 31.13 1a9e s GLU 70 CO -0.08 0.46 0.42 -0.59 -0.54 0.00 0.00 175.26 174.93 1a9e s PHE 71 N -0.93 -0.20 -0.29 5.30 -0.71 -0.34 -4.90 117.98 115.91 1a9e s PHE 71 Ca 0.41 -0.11 0.01 0.00 -1.04 0.00 0.00 56.93 56.20 1a9e s PHE 71 Cb -0.25 0.28 0.06 0.00 -1.21 0.00 0.00 43.02 41.90 1a9e s PHE 71 CO 0.31 -0.72 -0.04 0.99 -1.34 0.00 0.00 175.22 174.42 1a9e s THR 72 N -3.81 2.53 0.45 -4.49 2.01 -1.26 -0.18 115.64 110.89 1a9e s THR 72 Ca 0.04 -1.66 -0.25 0.00 0.31 0.00 0.00 61.69 60.12 1a9e s THR 72 Cb 0.02 -2.54 -0.08 0.00 0.01 0.00 0.00 72.50 69.91 1a9e s THR 72 CO -0.11 -0.16 1.35 -2.16 -0.69 0.00 0.00 174.62 172.84 1a9e s PRO 73 N 1.13 3.73 -0.26 4.92 0.04 -1.26 -4.84 135.00 138.46 1a9e s PRO 73 Ca -0.04 2.24 -0.11 0.00 0.04 0.00 0.00 61.00 63.13 1a9e s PRO 73 Cb -0.20 -2.62 0.10 0.00 0.04 0.00 0.00 34.50 31.82 1a9e s PRO 73 CO -0.04 -0.72 0.59 -0.08 0.04 0.00 0.00 177.00 176.79 1a9e s THR 74 N -1.26 -0.53 -0.21 1.26 -1.32 -1.26 -1.55 115.64 110.76 1a9e s THR 74 Ca 0.61 0.04 0.02 0.00 -1.21 0.00 0.00 61.69 61.15 1a9e s THR 74 Cb -0.40 -0.90 0.02 0.00 -1.51 0.00 0.00 72.50 69.72 1a9e s THR 74 CO 0.51 0.02 0.80 -1.84 -2.21 0.00 0.00 174.62 171.89 1a9e n GLU 75 N 4.97 0.02 0.00 7.08 0.00 -1.26 -0.78 120.64 130.67 1a9e n GLU 75 Ca -0.15 0.28 0.12 0.00 0.00 0.00 0.00 57.16 57.41 1a9e n GLU 75 Cb 0.53 -1.92 0.14 0.00 0.00 0.00 0.00 31.44 30.19 1a9e n GLU 75 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.13 177.49 1a9e n LYS 76 N -1.40 0.48 -4.79 3.44 2.85 -1.26 -4.93 118.16 112.56 1a9e n LYS 76 Ca -0.00 -0.35 -0.33 0.00 -1.05 0.00 0.00 58.31 56.59 1a9e n LYS 76 Cb 0.37 -1.49 -0.13 0.00 -0.65 0.00 0.00 35.03 33.13 1a9e n LYS 76 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 1a9e s ASP 77 N -2.75 4.13 -0.24 -5.58 1.01 0.04 -5.09 116.67 108.18 1a9e s ASP 77 Ca 0.15 -0.20 -0.05 0.00 0.71 0.00 0.00 52.55 53.17 1a9e s ASP 77 Cb 0.18 -0.87 -0.00 0.00 1.01 0.00 0.00 42.92 43.23 1a9e s ASP 77 CO 0.66 0.33 -0.01 -1.61 0.21 0.00 0.00 175.17 174.76 1a9e s GLU 78 N -0.91 3.26 -0.02 8.23 2.02 -1.26 -4.81 118.70 125.21 1a9e s GLU 78 Ca 0.13 -0.71 -0.01 0.00 0.02 0.00 0.00 54.97 54.40 1a9e s GLU 78 Cb -0.11 -3.12 -0.04 0.00 0.10 0.00 0.00 34.13 30.97 1a9e s GLU 78 CO 0.02 -0.28 0.07 0.71 0.02 0.00 0.00 175.26 175.80 1a9e s TYR 79 N 1.47 3.27 0.16 1.61 2.02 -1.26 -0.28 117.35 124.35 1a9e s TYR 79 Ca 0.04 0.21 -0.14 0.00 -0.37 0.00 0.00 57.07 56.81 1a9e s TYR 79 Cb -0.15 -1.75 0.02 0.00 -0.40 0.00 0.00 41.96 39.68 1a9e s TYR 79 CO -0.01 0.54 0.39 0.00 -1.57 0.00 0.00 175.55 174.90 1a9e s ALA 80 N -1.15 -0.59 -0.10 3.71 0.00 -0.74 -1.19 121.76 121.69 1a9e s ALA 80 Ca 0.21 -0.41 0.03 0.00 0.00 0.00 0.00 51.96 51.79 1a9e s ALA 80 Cb -0.12 0.78 -0.00 0.00 0.00 0.00 0.00 23.12 23.77 1a9e s ALA 80 CO 0.12 -0.69 -0.21 0.00 0.00 0.00 0.00 175.76 174.98 1a9e s ARG 82 N 0.31 3.51 -0.11 0.00 3.52 0.41 -0.96 118.95 125.63 1a9e s ARG 82 Ca -0.16 -0.58 0.02 0.00 -0.13 0.00 0.00 55.73 54.87 1a9e s ARG 82 Cb -0.17 -2.94 0.02 0.00 -1.56 0.00 0.00 34.95 30.29 1a9e s ARG 82 CO 0.08 0.03 -0.15 0.08 -0.81 0.00 0.00 175.30 174.53 1a9e s VAL 83 N 0.91 1.47 -0.02 7.11 1.01 -0.20 -0.69 120.40 129.99 1a9e s VAL 83 Ca -0.01 -0.62 0.06 0.00 0.00 0.00 0.00 61.98 61.41 1a9e s VAL 83 Cb -0.15 -1.35 -0.03 0.00 0.00 0.00 0.00 36.38 34.86 1a9e s VAL 83 CO 0.01 0.44 -0.19 0.21 0.00 0.00 0.00 175.10 175.56 1a9e s ASN 84 N 1.02 3.64 0.17 3.32 3.04 0.40 -0.99 114.94 125.55 1a9e s ASN 84 Ca -0.06 -0.34 -0.15 0.00 0.04 0.00 0.00 52.86 52.35 1a9e s ASN 84 Cb -0.15 -0.62 0.02 0.00 -1.54 0.00 0.00 41.25 38.96 1a9e s ASN 84 CO -0.02 0.32 0.43 -2.28 -3.04 0.00 0.00 177.10 172.51 1a9e s HIS 85 N -0.73 -0.01 0.58 0.43 2.46 -1.26 -1.12 115.29 115.64 1a9e s HIS 85 Ca 0.12 -0.34 0.28 0.00 0.47 0.00 0.00 55.06 55.59 1a9e s HIS 85 Cb -0.10 0.25 1.73 0.00 -0.13 0.00 0.00 32.58 34.33 1a9e s HIS 85 CO 0.01 -0.82 2.22 -0.24 -2.47 0.00 0.00 174.74 173.45 1a9e h VAL 86 N 2.33 0.59 -0.00 0.89 3.04 -1.96 -1.00 116.25 120.13 1a9e h VAL 86 Ca -0.31 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.38 1a9e h VAL 86 Cb 1.25 0.98 0.00 0.00 -2.01 0.00 0.00 31.29 31.51 1a9e h VAL 86 CO 0.42 0.00 -0.01 0.35 -1.01 0.00 0.00 177.57 177.32 1a9e n THR 87 N -3.94 0.00 -4.63 3.17 -2.24 -1.26 -4.76 114.28 100.63 1a9e n THR 87 Ca -0.02 -0.06 -0.33 0.00 -2.27 0.00 0.00 64.05 61.36 1a9e n THR 87 Cb 0.11 -0.24 -0.16 0.00 -2.10 0.00 0.00 70.33 67.95 1a9e n THR 87 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1a9e s LEU 88 N -2.06 2.31 0.20 3.22 1.43 -0.38 -4.99 118.68 118.41 1a9e s LEU 88 Ca 0.44 -0.53 -0.02 0.00 -1.03 0.00 0.00 54.13 52.99 1a9e s LEU 88 Cb 0.22 -1.51 0.15 0.00 0.03 0.00 0.00 46.19 45.07 1a9e s LEU 88 CO 0.37 0.09 1.53 0.28 0.23 0.00 0.00 176.35 178.85 1a9e h SER 89 N 7.27 0.59 -4.33 2.29 0.02 -1.85 -3.42 113.55 114.11 1a9e h SER 89 Ca -0.32 -0.30 -0.48 0.00 -0.84 0.00 0.00 61.79 59.85 1a9e h SER 89 Cb 1.19 -0.17 -0.23 0.00 0.14 0.00 0.00 62.40 63.33 1a9e h SER 89 CO 0.56 1.00 -0.80 -1.10 -1.14 0.00 0.00 176.83 175.34 1a9e s GLN 90 N -4.03 1.00 0.10 3.45 -1.52 -1.26 -5.10 119.66 112.30 1a9e s GLN 90 Ca -0.07 -0.93 -0.31 0.00 -1.95 0.00 0.00 55.36 52.10 1a9e s GLN 90 Cb 0.12 -1.08 -0.09 0.00 -0.22 0.00 0.00 33.01 31.73 1a9e s GLN 90 CO 0.83 0.26 1.65 -1.25 -0.25 0.00 0.00 175.29 176.53 1a9e s PRO 91 N -1.49 4.20 0.18 2.91 0.04 -1.26 -4.92 135.00 134.65 1a9e s PRO 91 Ca 0.02 2.37 -0.30 0.00 0.04 0.00 0.00 61.00 63.13 1a9e s PRO 91 Cb -0.09 -3.47 -0.08 0.00 0.04 0.00 0.00 34.50 30.90 1a9e s PRO 91 CO 0.02 -0.71 1.18 0.21 0.04 0.00 0.00 177.00 177.74 1a9e s LYS 92 N 2.22 4.51 -0.20 4.56 2.20 -0.16 -4.78 119.74 128.10 1a9e s LYS 92 Ca 0.73 1.84 -0.03 0.00 -0.36 0.00 0.00 55.97 58.15 1a9e s LYS 92 Cb -0.42 -3.25 -0.01 0.00 -1.51 0.00 0.00 37.83 32.65 1a9e s LYS 92 CO 0.32 -0.06 -0.08 0.42 -0.36 0.00 0.00 175.35 175.60 1a9e s ILE 93 N -0.06 3.18 -0.20 5.43 1.01 -1.26 -1.03 121.20 128.26 1a9e s ILE 93 Ca 0.52 -0.57 -0.01 0.00 0.00 0.00 0.00 60.65 60.59 1a9e s ILE 93 Cb -0.32 -2.41 0.01 0.00 0.01 0.00 0.00 42.46 39.75 1a9e s ILE 93 CO 0.36 0.46 -0.12 -0.69 0.00 0.00 0.00 174.94 174.94 1a9e s VAL 94 N 1.20 2.68 0.40 2.92 1.01 -0.13 -4.96 120.40 123.52 1a9e s VAL 94 Ca 0.02 -0.74 -0.23 0.00 0.00 0.00 0.00 61.98 61.04 1a9e s VAL 94 Cb -0.14 -2.18 -0.10 0.00 0.00 0.00 0.00 36.38 33.95 1a9e s VAL 94 CO -0.03 0.48 0.96 -0.54 0.00 0.00 0.00 175.10 175.98 1a9e s LYS 95 N 1.38 4.29 -0.12 2.72 -0.14 -1.26 -0.42 119.74 126.18 1a9e s LYS 95 Ca 0.05 1.23 -0.23 0.00 -1.36 0.00 0.00 55.97 55.66 1a9e s LYS 95 Cb -0.14 -2.37 -0.03 0.00 -1.68 0.00 0.00 37.83 33.61 1a9e s LYS 95 CO -0.08 0.01 0.69 -0.46 -0.76 0.00 0.00 175.35 174.75 1a9e s TRP 96 N -1.97 3.50 -0.24 3.18 -0.00 -0.33 -4.84 118.94 118.25 1a9e s TRP 96 Ca 0.59 1.15 0.02 0.00 -0.00 0.00 0.00 56.10 57.86 1a9e s TRP 96 Cb -0.13 -2.82 0.05 0.00 -0.00 0.00 0.00 33.47 30.57 1a9e s TRP 96 CO 0.18 -0.02 -0.13 0.34 -0.00 0.00 0.00 176.95 177.31 1a9e s ASP 97 N 0.94 4.05 0.60 5.86 2.15 -1.26 -4.81 116.67 124.20 1a9e s ASP 97 Ca 0.35 -1.18 0.28 0.00 0.43 0.00 0.00 52.55 52.43 1a9e s ASP 97 Cb -0.17 -1.51 1.11 0.00 -0.30 0.00 0.00 42.92 42.06 1a9e s ASP 97 CO 0.15 -0.14 1.49 0.03 -0.17 0.00 0.00 175.17 176.53 1a9e h ARG 98 N 7.83 0.00 -0.20 4.34 3.08 -1.96 0.65 114.38 128.11 1a9e h ARG 98 Ca -0.26 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.79 1a9e h ARG 98 Cb 1.07 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.12 1a9e h ARG 98 CO 0.51 0.00 0.00 -0.25 -1.07 0.00 0.00 179.97 179.16 1a9e n ASP 99 N -3.39 1.95 0.00 7.04 8.00 -1.26 -4.80 116.55 124.08 1a9e n ASP 99 Ca 0.19 -1.76 0.00 0.00 0.71 0.00 0.00 54.79 53.93 1a9e n ASP 99 Cb 1.28 -0.13 0.00 0.00 -0.02 0.00 0.00 41.12 42.25 1a9e n ASP 99 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04