#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a1o s GLN 2 N 0.00 -0.05 -0.07 6.28 -0.21 -1.26 -4.41 119.66 119.95 1a1o s GLN 2 Ca 0.00 0.29 0.03 0.00 0.02 0.00 0.00 55.36 55.71 1a1o s GLN 2 Cb 0.00 -0.35 0.00 0.00 1.00 0.00 0.00 33.01 33.66 1a1o s GLN 2 CO 0.00 -0.24 -0.17 1.03 -2.12 0.00 0.00 175.29 173.79 1a1o s ARG 3 N 1.58 2.09 0.18 2.91 0.52 0.12 -4.93 118.95 121.41 1a1o s ARG 3 Ca -0.03 -0.60 -0.30 0.00 -0.52 0.00 0.00 55.73 54.28 1a1o s ARG 3 Cb -0.12 -1.69 -0.08 0.00 0.52 0.00 0.00 34.95 33.58 1a1o s ARG 3 CO -0.03 0.14 1.06 0.99 0.02 0.00 0.00 175.30 177.47 1a1o s THR 4 N 0.38 3.98 0.50 0.02 2.01 -1.26 -2.23 115.64 119.04 1a1o s THR 4 Ca -0.12 1.75 -0.23 0.00 0.31 0.00 0.00 61.69 63.39 1a1o s THR 4 Cb -0.15 -4.11 -0.06 0.00 0.01 0.00 0.00 72.50 68.18 1a1o s THR 4 CO 0.05 0.32 1.34 -2.16 -0.69 0.00 0.00 174.62 173.47 1a1o s PRO 5 N -0.47 3.45 -0.11 4.92 0.04 -1.26 -4.47 135.00 137.09 1a1o s PRO 5 Ca 0.48 2.21 -0.05 0.00 0.04 0.00 0.00 61.00 63.67 1a1o s PRO 5 Cb -0.28 -2.43 -0.04 0.00 0.04 0.00 0.00 34.50 31.79 1a1o s PRO 5 CO 0.34 -0.94 0.08 0.15 0.04 0.00 0.00 177.00 176.67 1a1o s LYS 6 N -2.70 3.31 -0.05 4.56 1.02 0.38 -4.93 119.74 121.33 1a1o s LYS 6 Ca 0.66 -0.26 0.05 0.00 0.02 0.00 0.00 55.97 56.43 1a1o s LYS 6 Cb -0.39 -3.03 -0.00 0.00 -0.52 0.00 0.00 37.83 33.88 1a1o s LYS 6 CO 0.48 0.70 -0.19 0.42 -0.92 0.00 0.00 175.35 175.84 1a1o s ILE 7 N -0.83 1.58 -0.05 2.17 1.01 -1.26 -1.87 121.20 121.94 1a1o s ILE 7 Ca 0.13 -0.79 0.01 0.00 0.00 0.00 0.00 60.65 59.99 1a1o s ILE 7 Cb -0.12 -1.35 0.02 0.00 0.01 0.00 0.00 42.46 41.02 1a1o s ILE 7 CO 0.03 0.45 -0.04 -1.10 0.00 0.00 0.00 174.94 174.28 1a1o s GLN 8 N 0.03 0.86 -0.10 2.79 -0.21 -0.53 -5.00 119.66 117.51 1a1o s GLN 8 Ca -0.05 -0.09 0.04 0.00 0.02 0.00 0.00 55.36 55.28 1a1o s GLN 8 Cb -0.12 -0.91 -0.01 0.00 1.00 0.00 0.00 33.01 32.97 1a1o s GLN 8 CO 0.03 -0.12 -0.22 0.08 -2.12 0.00 0.00 175.29 172.94 1a1o s VAL 9 N 1.10 2.24 0.17 1.09 1.01 -1.26 -0.95 120.40 123.80 1a1o s VAL 9 Ca -0.08 -0.96 -0.24 0.00 0.00 0.00 0.00 61.98 60.70 1a1o s VAL 9 Cb -0.14 -1.86 0.07 0.00 0.00 0.00 0.00 36.38 34.44 1a1o s VAL 9 CO -0.01 0.56 0.98 -0.72 0.00 0.00 0.00 175.10 175.91 1a1o s TYR 10 N 0.22 -0.07 0.15 5.22 1.13 -0.89 -4.67 117.35 118.44 1a1o s TYR 10 Ca -0.14 -0.27 0.06 0.00 -1.41 0.00 0.00 57.07 55.31 1a1o s TYR 10 Cb -0.17 0.66 -0.04 0.00 -1.10 0.00 0.00 41.96 41.31 1a1o s TYR 10 CO 0.07 -0.87 0.04 -1.54 -2.51 0.00 0.00 175.55 170.74 1a1o s SER 11 N -3.05 5.08 0.15 -0.18 1.04 -1.26 0.26 113.70 115.73 1a1o s SER 11 Ca 0.15 -0.25 -0.18 0.00 0.48 0.00 0.00 55.95 56.15 1a1o s SER 11 Cb -0.02 -1.20 0.04 0.00 0.10 0.00 0.00 66.02 64.94 1a1o s SER 11 CO 0.03 0.11 1.71 -0.09 0.98 0.00 0.00 173.24 175.98 1a1o h ARG 12 N 2.82 0.10 -6.13 4.02 2.43 -1.64 -3.44 114.38 112.54 1a1o h ARG 12 Ca -0.47 -0.01 -0.59 0.00 -0.81 0.00 0.00 59.98 58.10 1a1o h ARG 12 Cb 1.19 -0.02 -0.12 0.00 -0.42 0.00 0.00 29.97 30.60 1a1o h ARG 12 CO 0.60 0.06 -0.68 -1.01 -1.51 0.00 0.00 179.97 177.44 1a1o s HIS 13 N -6.18 2.50 0.37 2.20 3.76 -1.26 -5.04 115.29 111.63 1a1o s HIS 13 Ca -0.13 -0.34 -0.28 0.00 -0.15 0.00 0.00 55.06 54.16 1a1o s HIS 13 Cb 0.12 -1.22 -0.11 0.00 1.11 0.00 0.00 32.58 32.47 1a1o s HIS 13 CO 0.70 0.61 1.39 -2.30 -0.85 0.00 0.00 174.74 174.29 1a1o n PRO 14 N -0.81 2.37 -2.23 8.40 -0.02 -1.26 -4.89 135.00 136.56 1a1o n PRO 14 Ca -0.05 0.83 -0.42 0.00 -2.02 0.00 0.00 63.50 61.84 1a1o n PRO 14 Cb 0.61 -2.52 -0.03 0.00 -0.02 0.00 0.00 33.50 31.54 1a1o n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1a1o s ALA 15 N -1.12 3.56 -0.20 3.55 0.00 -1.26 -5.02 121.76 121.26 1a1o s ALA 15 Ca 0.55 0.96 -0.01 0.00 0.00 0.00 0.00 51.96 53.46 1a1o s ALA 15 Cb -0.51 -3.56 0.06 0.00 0.00 0.00 0.00 23.12 19.11 1a1o s ALA 15 CO 0.62 -0.75 -0.00 -1.21 0.00 0.00 0.00 175.76 174.42 1a1o s GLU 16 N 1.79 1.03 0.01 0.00 2.02 -1.26 -5.11 118.70 117.18 1a1o s GLU 16 Ca 0.63 -0.62 -0.38 0.00 0.02 0.00 0.00 54.97 54.63 1a1o s GLU 16 Cb -0.33 -2.26 -0.17 0.00 0.10 0.00 0.00 34.13 31.47 1a1o s GLU 16 CO 0.28 -0.61 1.41 0.09 0.02 0.00 0.00 175.26 176.45 1a1o n ASN 17 N 4.91 1.71 0.00 -0.19 3.02 -1.26 -1.38 115.26 122.06 1a1o n ASN 17 Ca -0.10 1.11 0.00 0.00 -0.03 0.00 0.00 54.58 55.56 1a1o n ASN 17 Cb 0.46 -1.17 0.00 0.00 -0.61 0.00 0.00 39.78 38.46 1a1o n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1a1o n GLY 18 N 2.80 1.69 3.66 7.41 0.00 0.10 -4.96 105.19 115.89 1a1o n GLY 18 Ca 0.20 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.87 1a1o n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1a1o s LYS 19 N -0.45 3.41 0.65 1.61 2.20 -0.48 -4.93 119.74 121.75 1a1o s LYS 19 Ca 0.00 -0.38 -0.17 0.00 -0.36 0.00 0.00 55.97 55.06 1a1o s LYS 19 Cb 0.00 -2.97 -0.03 0.00 -1.51 0.00 0.00 37.83 33.32 1a1o s LYS 19 CO 0.00 0.52 0.88 0.43 -0.36 0.00 0.00 175.35 176.82 1a1o n SER 20 N 2.73 0.32 -0.23 1.43 7.64 -1.26 -4.02 113.62 120.22 1a1o n SER 20 Ca -0.18 0.73 0.00 0.00 1.01 0.00 0.00 58.87 60.43 1a1o n SER 20 Cb 0.53 -1.36 0.00 0.00 -1.01 0.00 0.00 64.21 62.37 1a1o n SER 20 CO 0.00 0.00 0.00 -3.20 -3.01 0.00 0.00 175.04 168.83 1a1o n ASN 21 N -0.92 0.00 -3.75 6.43 2.85 0.38 -4.98 115.26 115.26 1a1o n ASN 21 Ca 0.13 -0.23 -0.16 0.00 -0.11 0.00 0.00 54.58 54.21 1a1o n ASN 21 Cb 0.48 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 41.34 1a1o n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1a1o s PHE 22 N -3.55 0.03 -0.22 1.20 0.08 -1.26 -2.05 117.98 112.21 1a1o s PHE 22 Ca 0.00 0.16 -0.20 0.00 0.12 0.00 0.00 56.93 57.01 1a1o s PHE 22 Cb 0.00 -0.28 -0.02 0.00 -0.57 0.00 0.00 43.02 42.14 1a1o s PHE 22 CO 0.00 -0.11 0.60 -1.17 -0.10 0.00 0.00 175.22 174.44 1a1o s LEU 23 N 1.28 4.11 -0.02 -0.37 2.96 0.26 -1.48 118.68 125.44 1a1o s LEU 23 Ca -0.06 0.74 0.02 0.00 -0.22 0.00 0.00 54.13 54.61 1a1o s LEU 23 Cb -0.13 -2.83 -0.03 0.00 0.50 0.00 0.00 46.19 43.70 1a1o s LEU 23 CO -0.03 -0.28 -0.05 0.20 -1.32 0.00 0.00 176.35 174.86 1a1o s ASN 24 N 1.29 4.73 -0.23 3.68 0.01 0.14 -1.86 114.94 122.71 1a1o s ASN 24 Ca 0.26 -0.08 -0.01 0.00 -0.71 0.00 0.00 52.86 52.32 1a1o s ASN 24 Cb -0.16 -1.15 0.07 0.00 0.41 0.00 0.00 41.25 40.42 1a1o s ASN 24 CO 0.10 0.31 0.02 0.00 -1.51 0.00 0.00 177.10 176.01 1a1o s TYR 26 N 1.67 3.12 -0.12 0.00 5.04 -0.13 -0.89 117.35 126.04 1a1o s TYR 26 Ca -0.01 -0.28 0.01 0.00 -2.44 0.00 0.00 57.07 54.36 1a1o s TYR 26 Cb -0.18 -2.26 -0.01 0.00 0.35 0.00 0.00 41.96 39.86 1a1o s TYR 26 CO -0.10 -0.29 -0.17 0.14 -1.34 0.00 0.00 175.55 173.79 1a1o s VAL 27 N 1.59 2.69 0.22 3.14 -7.23 -0.34 -1.45 120.40 119.03 1a1o s VAL 27 Ca 0.06 -0.79 -0.07 0.00 -1.81 0.00 0.00 61.98 59.38 1a1o s VAL 27 Cb -0.15 -2.10 -0.02 0.00 0.56 0.00 0.00 36.38 34.66 1a1o s VAL 27 CO 0.05 0.54 0.29 -0.94 -0.31 0.00 0.00 175.10 174.73 1a1o s SER 28 N 0.36 0.04 -0.81 4.85 1.04 -0.78 -0.68 113.70 117.72 1a1o s SER 28 Ca -0.14 -1.15 0.00 0.00 0.48 0.00 0.00 55.95 55.14 1a1o s SER 28 Cb -0.17 0.47 0.00 0.00 0.10 0.00 0.00 66.02 66.43 1a1o s SER 28 CO 0.07 -0.98 0.00 0.61 0.98 0.00 0.00 173.24 173.92 1a1o n GLY 29 N -0.31 0.65 3.70 7.32 0.00 -0.53 -0.47 105.19 115.55 1a1o n GLY 29 Ca -0.00 -0.62 -0.24 0.00 0.00 0.00 0.00 46.02 45.16 1a1o n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1a1o s PHE 30 N -2.34 2.86 -0.28 1.61 -0.12 -1.18 -4.22 117.98 114.30 1a1o s PHE 30 Ca 0.00 -0.16 -0.19 0.00 -0.05 0.00 0.00 56.93 56.53 1a1o s PHE 30 Cb 0.00 -1.31 0.11 0.00 -0.63 0.00 0.00 43.02 41.19 1a1o s PHE 30 CO 0.00 0.56 0.86 -1.58 -0.05 0.00 0.00 175.22 175.02 1a1o s HIS 31 N -2.08 -0.73 0.87 3.49 2.46 -0.95 -1.07 115.29 117.28 1a1o s HIS 31 Ca 0.31 1.56 -0.15 0.00 0.47 0.00 0.00 55.06 57.25 1a1o s HIS 31 Cb -0.08 0.43 0.21 0.00 -0.13 0.00 0.00 32.58 33.01 1a1o s HIS 31 CO 0.21 -0.36 0.87 -0.35 -2.47 0.00 0.00 174.74 172.64 1a1o n PRO 32 N 3.42 -2.16 0.21 2.88 -0.04 -1.26 -0.70 135.00 137.35 1a1o n PRO 32 Ca -0.17 -1.38 0.09 0.00 -0.04 0.00 0.00 63.50 61.99 1a1o n PRO 32 Cb 0.57 -1.18 0.42 0.00 -0.04 0.00 0.00 33.50 33.28 1a1o n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1a1o h SER 33 N -2.02 0.00 -3.16 3.54 4.64 -2.00 -3.45 113.55 111.09 1a1o h SER 33 Ca -0.31 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.48 1a1o h SER 33 Cb 0.93 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 63.05 1a1o h SER 33 CO 0.21 0.27 0.72 -1.81 -0.87 0.00 0.00 176.83 175.35 1a1o s ASP 34 N -6.27 6.81 -0.11 4.97 1.01 -1.26 -5.00 116.67 116.82 1a1o s ASP 34 Ca 0.00 2.42 -0.24 0.00 0.71 0.00 0.00 52.55 55.44 1a1o s ASP 34 Cb 0.10 -2.60 0.06 0.00 1.01 0.00 0.00 42.92 41.49 1a1o s ASP 34 CO 0.65 -0.63 0.59 -0.51 0.21 0.00 0.00 175.17 175.48 1a1o s ILE 35 N 0.64 0.01 -0.20 0.77 2.07 -1.26 -4.64 121.20 118.59 1a1o s ILE 35 Ca 0.62 -0.09 -0.02 0.00 -1.41 0.00 0.00 60.65 59.75 1a1o s ILE 35 Cb -0.38 -0.87 0.00 0.00 0.13 0.00 0.00 42.46 41.34 1a1o s ILE 35 CO 0.35 -0.05 -0.11 -1.61 -1.91 0.00 0.00 174.94 171.61 1a1o s GLU 36 N -0.65 3.25 -0.08 3.50 2.02 0.41 -4.97 118.70 122.18 1a1o s GLU 36 Ca -0.07 -0.70 0.04 0.00 0.02 0.00 0.00 54.97 54.25 1a1o s GLU 36 Cb -0.03 -2.81 0.00 0.00 0.10 0.00 0.00 34.13 31.39 1a1o s GLU 36 CO 0.05 -0.15 -0.21 0.08 0.02 0.00 0.00 175.26 175.05 1a1o s VAL 37 N 1.28 1.80 -0.01 2.63 1.01 -1.26 -0.17 120.40 125.68 1a1o s VAL 37 Ca 0.03 -0.88 0.05 0.00 0.00 0.00 0.00 61.98 61.18 1a1o s VAL 37 Cb -0.14 -1.56 -0.01 0.00 0.00 0.00 0.00 36.38 34.67 1a1o s VAL 37 CO -0.05 0.50 -0.15 -1.81 0.00 0.00 0.00 175.10 173.59 1a1o s ASP 38 N 0.32 1.74 -0.18 3.32 1.01 0.85 -4.97 116.67 118.76 1a1o s ASP 38 Ca -0.15 -0.29 -0.09 0.00 0.71 0.00 0.00 52.55 52.73 1a1o s ASP 38 Cb -0.16 -0.18 -0.05 0.00 1.01 0.00 0.00 42.92 43.53 1a1o s ASP 38 CO 0.07 0.17 0.14 -0.76 0.21 0.00 0.00 175.17 174.99 1a1o s LEU 39 N -0.43 4.26 0.00 1.23 1.02 -1.26 -0.24 118.68 123.26 1a1o s LEU 39 Ca 0.05 0.31 0.07 0.00 0.02 0.00 0.00 54.13 54.58 1a1o s LEU 39 Cb -0.06 -2.10 -0.03 0.00 0.02 0.00 0.00 46.19 44.02 1a1o s LEU 39 CO -0.00 0.24 -0.21 -0.76 0.02 0.00 0.00 176.35 175.63 1a1o s LEU 40 N -0.02 2.38 -0.32 1.79 1.43 0.97 -1.41 118.68 123.51 1a1o s LEU 40 Ca 0.10 -0.42 0.02 0.00 -1.03 0.00 0.00 54.13 52.80 1a1o s LEU 40 Cb -0.11 -1.43 0.10 0.00 0.03 0.00 0.00 46.19 44.78 1a1o s LEU 40 CO -0.00 0.29 0.07 -0.75 0.23 0.00 0.00 176.35 176.19 1a1o s LYS 41 N -1.01 1.14 -1.12 1.70 2.20 -0.56 -1.37 119.74 120.73 1a1o s LYS 41 Ca 0.12 -1.49 -0.05 0.00 -0.36 0.00 0.00 55.97 54.20 1a1o s LYS 41 Cb -0.10 -2.64 0.01 0.00 -1.51 0.00 0.00 37.83 33.58 1a1o s LYS 41 CO 0.02 -0.95 0.64 0.09 -0.36 0.00 0.00 175.35 174.78 1a1o n ASN 42 N 4.53 -5.15 0.00 1.43 3.02 0.52 -2.69 115.26 116.93 1a1o n ASN 42 Ca 0.01 -0.29 0.00 0.00 -0.03 0.00 0.00 54.58 54.26 1a1o n ASN 42 Cb 0.42 -3.90 0.00 0.00 -0.61 0.00 0.00 39.78 35.69 1a1o n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1a1o n GLY 43 N -1.46 1.82 3.65 7.41 0.00 -1.26 -5.04 105.19 110.31 1a1o n GLY 43 Ca -0.05 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.64 1a1o n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1a1o s GLU 44 N -0.35 2.80 0.18 1.61 2.02 -1.10 -5.03 118.70 118.84 1a1o s GLU 44 Ca 0.00 -0.56 -0.32 0.00 0.02 0.00 0.00 54.97 54.11 1a1o s GLU 44 Cb 0.00 -2.67 -0.11 0.00 0.10 0.00 0.00 34.13 31.45 1a1o s GLU 44 CO 0.00 0.65 1.73 0.50 0.02 0.00 0.00 175.26 178.16 1a1o s ARG 45 N -1.23 4.14 0.01 1.61 3.52 -1.26 -1.50 118.95 124.23 1a1o s ARG 45 Ca 0.16 2.58 -0.28 0.00 -0.13 0.00 0.00 55.73 58.06 1a1o s ARG 45 Cb -0.11 -3.21 -0.04 0.00 -1.56 0.00 0.00 34.95 30.03 1a1o s ARG 45 CO 0.06 -0.76 0.89 0.42 -0.81 0.00 0.00 175.30 175.10 1a1o s ILE 46 N 1.56 4.82 -0.01 4.11 1.01 -0.50 -4.91 121.20 127.29 1a1o s ILE 46 Ca 0.76 1.87 -0.24 0.00 0.00 0.00 0.00 60.65 63.04 1a1o s ILE 46 Cb -0.48 -4.23 -0.17 0.00 0.01 0.00 0.00 42.46 37.58 1a1o s ILE 46 CO 0.33 0.24 1.20 -0.33 0.00 0.00 0.00 174.94 176.37 1a1o h GLU 47 N 6.40 -0.26 -4.26 2.79 4.39 -1.94 -3.41 114.58 118.30 1a1o h GLU 47 Ca -0.42 0.02 -0.75 0.00 0.34 0.00 0.00 59.36 58.55 1a1o h GLU 47 Cb 1.21 0.06 -0.23 0.00 -0.10 0.00 0.00 28.75 29.69 1a1o h GLU 47 CO 0.74 0.11 0.45 0.15 -1.16 0.00 0.00 179.01 179.29 1a1o s LYS 48 N -4.40 3.69 -0.04 2.33 1.02 -1.26 -5.00 119.74 116.08 1a1o s LYS 48 Ca -0.14 -2.31 0.06 0.00 0.02 0.00 0.00 55.97 53.60 1a1o s LYS 48 Cb 0.02 -4.64 -0.02 0.00 -0.52 0.00 0.00 37.83 32.67 1a1o s LYS 48 CO 0.56 -1.47 -0.21 0.08 -0.92 0.00 0.00 175.35 173.39 1a1o s VAL 49 N 0.95 2.43 0.32 3.17 1.01 -1.26 -4.58 120.40 122.44 1a1o s VAL 49 Ca 0.25 -0.96 0.10 0.00 0.00 0.00 0.00 61.98 61.38 1a1o s VAL 49 Cb -0.08 -1.89 -0.06 0.00 0.00 0.00 0.00 36.38 34.35 1a1o s VAL 49 CO -0.09 0.58 -0.11 -1.61 0.00 0.00 0.00 175.10 173.88 1a1o s GLU 50 N -0.57 1.83 0.05 2.72 0.41 -0.40 -4.96 118.70 117.79 1a1o s GLU 50 Ca 0.08 -1.84 -0.10 0.00 -0.41 0.00 0.00 54.97 52.70 1a1o s GLU 50 Cb -0.11 -1.77 0.00 0.00 -1.78 0.00 0.00 34.13 30.47 1a1o s GLU 50 CO 0.00 0.20 0.21 -3.38 -0.49 0.00 0.00 175.26 171.80 1a1o s HIS 51 N -2.56 0.06 1.00 1.61 -3.43 -1.26 -0.91 115.29 109.80 1a1o s HIS 51 Ca 0.32 -0.32 -0.13 0.00 -0.80 0.00 0.00 55.06 54.13 1a1o s HIS 51 Cb -0.00 -0.02 0.19 0.00 -1.43 0.00 0.00 32.58 31.32 1a1o s HIS 51 CO 0.17 -0.47 1.12 -1.54 -2.00 0.00 0.00 174.74 172.01 1a1o s SER 52 N -2.28 2.67 0.26 7.38 1.04 -0.38 -4.98 113.70 117.41 1a1o s SER 52 Ca -0.03 0.99 -0.23 0.00 0.48 0.00 0.00 55.95 57.16 1a1o s SER 52 Cb 0.00 -1.55 -0.09 0.00 0.10 0.00 0.00 66.02 64.49 1a1o s SER 52 CO -0.06 -3.08 0.83 -1.81 0.98 0.00 0.00 173.24 170.11 1a1o s ASP 53 N -3.76 7.22 0.17 7.02 1.01 -1.26 -4.79 116.67 122.28 1a1o s ASP 53 Ca 0.66 1.64 -0.32 0.00 0.71 0.00 0.00 52.55 55.23 1a1o s ASP 53 Cb -0.16 -2.50 -0.12 0.00 1.01 0.00 0.00 42.92 41.15 1a1o s ASP 53 CO 0.56 0.00 1.72 -0.11 0.21 0.00 0.00 175.17 177.55 1a1o n LEU 54 N 0.73 3.75 -4.17 1.23 7.94 -1.26 -4.94 117.00 120.28 1a1o n LEU 54 Ca -0.01 1.05 -0.16 0.00 -1.11 0.00 0.00 56.01 55.78 1a1o n LEU 54 Cb 0.50 -1.52 -0.06 0.00 0.53 0.00 0.00 43.42 42.87 1a1o n LEU 54 CO 0.44 0.05 0.02 -0.55 -1.11 0.00 0.00 177.39 176.24 1a1o s SER 55 N 1.52 1.10 0.04 1.96 0.15 -1.24 -5.06 113.70 112.17 1a1o s SER 55 Ca 0.78 -1.56 -0.10 0.00 0.70 0.00 0.00 55.95 55.77 1a1o s SER 55 Cb -0.55 0.60 0.00 0.00 -1.71 0.00 0.00 66.02 64.36 1a1o s SER 55 CO 0.35 -1.17 0.20 0.72 1.20 0.00 0.00 173.24 174.54 1a1o s PHE 56 N -3.32 0.05 0.96 3.44 -0.12 -1.26 -2.23 117.98 115.49 1a1o s PHE 56 Ca 0.35 -0.26 -0.15 0.00 -0.05 0.00 0.00 56.93 56.82 1a1o s PHE 56 Cb 0.01 -0.02 0.21 0.00 -0.63 0.00 0.00 43.02 42.59 1a1o s PHE 56 CO 0.22 -0.43 1.31 -1.12 -0.05 0.00 0.00 175.22 175.16 1a1o s SER 57 N -2.06 3.02 0.36 1.98 0.01 0.21 -4.93 113.70 112.29 1a1o s SER 57 Ca -0.05 0.11 0.27 0.00 1.31 0.00 0.00 55.95 57.59 1a1o s SER 57 Cb -0.01 -0.11 1.13 0.00 0.21 0.00 0.00 66.02 67.23 1a1o s SER 57 CO -0.04 -2.78 1.81 0.07 0.41 0.00 0.00 173.24 172.71 1a1o h LYS 58 N -1.63 0.00 -0.52 12.44 2.10 -2.03 -1.66 116.57 125.28 1a1o h LYS 58 Ca -0.43 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.22 1a1o h LYS 58 Cb 1.22 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.55 1a1o h LYS 58 CO 0.34 0.00 0.00 -0.40 -2.00 0.00 0.00 179.45 177.39 1a1o n ASP 59 N -2.52 2.81 0.00 7.07 5.75 -1.26 -4.93 116.55 123.47 1a1o n ASP 59 Ca 0.01 -2.10 0.00 0.00 -0.01 0.00 0.00 54.79 52.69 1a1o n ASP 59 Cb 0.25 -0.37 0.00 0.00 -1.03 0.00 0.00 41.12 39.97 1a1o n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1a1o n TRP 60 N 0.81 0.00 -2.69 2.11 7.02 -0.62 -5.02 117.44 119.05 1a1o n TRP 60 Ca 0.16 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.27 1a1o n TRP 60 Cb 0.48 -0.16 -0.06 0.00 -2.42 0.00 0.00 31.31 29.16 1a1o n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1a1o s SER 61 N -3.39 7.23 0.65 -0.99 1.04 -1.26 -4.71 113.70 112.27 1a1o s SER 61 Ca 0.00 1.95 -0.10 0.00 0.48 0.00 0.00 55.95 58.28 1a1o s SER 61 Cb 0.00 -2.59 0.00 0.00 0.10 0.00 0.00 66.02 63.53 1a1o s SER 61 CO 0.00 -0.15 1.02 -0.36 0.98 0.00 0.00 173.24 174.73 1a1o s PHE 62 N -1.52 3.35 -0.09 5.02 0.08 -0.23 -0.62 117.98 123.97 1a1o s PHE 62 Ca 0.50 0.96 -0.20 0.00 0.12 0.00 0.00 56.93 58.31 1a1o s PHE 62 Cb -0.22 -2.90 0.04 0.00 -0.57 0.00 0.00 43.02 39.38 1a1o s PHE 62 CO 0.28 -0.98 0.48 1.52 -0.10 0.00 0.00 175.22 176.41 1a1o s TYR 63 N -3.21 -0.44 -0.01 0.36 -0.85 -0.95 -1.46 117.35 110.80 1a1o s TYR 63 Ca 0.56 0.89 -0.10 0.00 -0.52 0.00 0.00 57.07 57.90 1a1o s TYR 63 Cb -0.11 0.21 0.01 0.00 0.38 0.00 0.00 41.96 42.45 1a1o s TYR 63 CO 0.50 -0.40 0.20 -0.51 -1.52 0.00 0.00 175.55 173.82 1a1o s LEU 64 N -0.70 1.29 -0.15 -3.49 1.43 0.14 -3.71 118.68 113.49 1a1o s LEU 64 Ca -0.08 -0.08 -0.00 0.00 -1.03 0.00 0.00 54.13 52.94 1a1o s LEU 64 Cb -0.03 0.89 -0.01 0.00 0.03 0.00 0.00 46.19 47.07 1a1o s LEU 64 CO 0.04 -0.39 -0.14 -0.22 0.23 0.00 0.00 176.35 175.88 1a1o s LEU 65 N -1.31 2.57 -0.09 1.79 2.96 -1.26 -1.20 118.68 122.14 1a1o s LEU 65 Ca -0.14 -0.42 0.03 0.00 -0.22 0.00 0.00 54.13 53.38 1a1o s LEU 65 Cb -0.07 -1.59 -0.02 0.00 0.50 0.00 0.00 46.19 45.02 1a1o s LEU 65 CO 0.02 0.10 -0.17 -0.31 -1.32 0.00 0.00 176.35 174.68 1a1o s TYR 66 N 0.71 2.67 0.07 5.38 1.51 -0.07 -1.24 117.35 126.37 1a1o s TYR 66 Ca -0.07 -0.56 -0.10 0.00 -1.01 0.00 0.00 57.07 55.33 1a1o s TYR 66 Cb -0.15 -1.71 0.01 0.00 -0.11 0.00 0.00 41.96 39.99 1a1o s TYR 66 CO 0.02 -0.12 0.23 1.52 -1.11 0.00 0.00 175.55 176.09 1a1o s TYR 67 N -0.08 0.05 -0.01 2.71 1.13 -0.09 0.19 117.35 121.25 1a1o s TYR 67 Ca -0.04 -0.36 -0.16 0.00 -1.41 0.00 0.00 57.07 55.11 1a1o s TYR 67 Cb -0.14 -0.00 0.03 0.00 -1.10 0.00 0.00 41.96 40.75 1a1o s TYR 67 CO 0.04 -0.51 0.35 -0.08 -2.51 0.00 0.00 175.55 172.84 1a1o s THR 68 N -3.22 0.06 0.31 -3.49 -1.32 -0.78 -1.28 115.64 105.93 1a1o s THR 68 Ca -0.00 -0.46 -0.28 0.00 -1.21 0.00 0.00 61.69 59.74 1a1o s THR 68 Cb 0.02 -0.71 -0.09 0.00 -1.51 0.00 0.00 72.50 70.21 1a1o s THR 68 CO -0.07 -0.25 1.09 -0.70 -2.21 0.00 0.00 174.62 172.48 1a1o s GLU 69 N -1.53 4.50 0.19 7.08 2.12 -1.26 -0.57 118.70 129.23 1a1o s GLU 69 Ca -0.12 1.75 -0.18 0.00 0.36 0.00 0.00 54.97 56.78 1a1o s GLU 69 Cb -0.04 -3.02 0.03 0.00 0.26 0.00 0.00 34.13 31.36 1a1o s GLU 69 CO 0.03 0.10 0.52 -0.59 -0.54 0.00 0.00 175.26 174.78 1a1o s PHE 70 N -1.28 -0.13 -0.29 5.30 -0.71 -0.87 -4.82 117.98 115.18 1a1o s PHE 70 Ca 0.48 -0.21 0.01 0.00 -1.04 0.00 0.00 56.93 56.17 1a1o s PHE 70 Cb -0.30 0.39 0.09 0.00 -1.21 0.00 0.00 43.02 41.99 1a1o s PHE 70 CO 0.38 -0.91 0.05 0.99 -1.34 0.00 0.00 175.22 174.39 1a1o s THR 71 N -3.87 1.36 0.72 -4.49 2.01 -1.26 -0.47 115.64 109.64 1a1o s THR 71 Ca 0.09 -1.55 -0.14 0.00 0.31 0.00 0.00 61.69 60.40 1a1o s THR 71 Cb -0.01 -1.92 0.04 0.00 0.01 0.00 0.00 72.50 70.62 1a1o s THR 71 CO -0.03 -0.50 1.16 -2.16 -0.69 0.00 0.00 174.62 172.40 1a1o s PRO 72 N 1.40 2.28 0.26 4.92 0.04 -1.26 -4.79 135.00 137.85 1a1o s PRO 72 Ca 0.06 1.58 -0.10 0.00 0.04 0.00 0.00 61.00 62.58 1a1o s PRO 72 Cb -0.18 -1.87 -0.00 0.00 0.04 0.00 0.00 34.50 32.49 1a1o s PRO 72 CO -0.15 -1.69 0.45 0.95 0.04 0.00 0.00 177.00 176.60 1a1o s THR 73 N -2.21 0.00 -0.40 1.26 -4.23 -1.26 0.00 115.64 108.80 1a1o s THR 73 Ca 0.70 -1.48 0.23 0.00 -1.18 0.00 0.00 61.69 59.97 1a1o s THR 73 Cb -0.25 -2.32 0.18 0.00 1.34 0.00 0.00 72.50 71.46 1a1o s THR 73 CO 0.46 0.00 1.38 -0.08 -0.54 0.00 0.00 174.62 175.84 1a1o h GLU 74 N 2.26 0.00 0.00 3.99 4.81 -1.98 -3.36 114.58 120.30 1a1o h GLU 74 Ca -0.27 0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 58.94 1a1o h GLU 74 Cb 1.25 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.63 1a1o h GLU 74 CO 0.38 0.00 -0.07 1.57 -0.73 0.00 0.00 179.01 180.16 1a1o h LYS 75 N 0.00 0.00 -6.92 1.92 2.10 -2.02 -3.47 116.57 108.18 1a1o h LYS 75 Ca 0.00 0.00 -0.56 0.00 -2.00 0.00 0.00 60.65 58.09 1a1o h LYS 75 Cb 0.96 0.00 0.13 0.00 -0.90 0.00 0.00 32.23 32.42 1a1o h LYS 75 CO 0.00 0.80 0.58 -0.25 -2.00 0.00 0.00 179.45 178.58 1a1o n ASP 76 N -4.63 2.84 -4.25 7.07 8.00 -1.26 -5.04 116.55 119.27 1a1o n ASP 76 Ca -0.09 1.09 -0.29 0.00 0.71 0.00 0.00 54.79 56.21 1a1o n ASP 76 Cb 0.40 -1.55 -0.16 0.00 -0.02 0.00 0.00 41.12 39.79 1a1o n ASP 76 CO 0.00 0.00 0.00 -0.70 -0.39 0.00 0.00 177.20 176.11 1a1o s GLU 77 N -2.40 1.98 0.11 -1.24 2.12 -1.26 -4.79 118.70 113.23 1a1o s GLU 77 Ca 0.63 -0.82 0.08 0.00 0.36 0.00 0.00 54.97 55.21 1a1o s GLU 77 Cb -0.47 -1.85 -0.04 0.00 0.26 0.00 0.00 34.13 32.03 1a1o s GLU 77 CO 0.57 0.46 -0.20 0.71 -0.54 0.00 0.00 175.26 176.25 1a1o s TYR 78 N -0.43 1.76 0.19 5.30 1.51 -1.26 -0.35 117.35 124.07 1a1o s TYR 78 Ca 0.06 -0.43 -0.19 0.00 -1.01 0.00 0.00 57.07 55.49 1a1o s TYR 78 Cb -0.10 -0.95 0.04 0.00 -0.11 0.00 0.00 41.96 40.84 1a1o s TYR 78 CO 0.00 0.22 0.57 0.00 -1.11 0.00 0.00 175.55 175.23 1a1o s ALA 79 N -1.38 -1.16 -0.11 3.71 0.00 -0.47 -0.50 121.76 121.85 1a1o s ALA 79 Ca 0.08 -0.03 0.03 0.00 0.00 0.00 0.00 51.96 52.05 1a1o s ALA 79 Cb -0.09 0.85 -0.00 0.00 0.00 0.00 0.00 23.12 23.88 1a1o s ALA 79 CO 0.05 -0.82 -0.23 0.00 0.00 0.00 0.00 175.76 174.76 1a1o s ARG 81 N 0.40 3.35 -0.03 0.00 3.52 0.66 -1.62 118.95 125.23 1a1o s ARG 81 Ca -0.17 -0.66 0.07 0.00 -0.13 0.00 0.00 55.73 54.85 1a1o s ARG 81 Cb -0.18 -2.86 -0.02 0.00 -1.56 0.00 0.00 34.95 30.33 1a1o s ARG 81 CO 0.07 -0.08 -0.25 0.08 -0.81 0.00 0.00 175.30 174.31 1a1o s VAL 82 N 1.14 2.03 -0.03 7.11 1.01 -0.33 -0.11 120.40 131.21 1a1o s VAL 82 Ca 0.01 -1.08 0.02 0.00 0.00 0.00 0.00 61.98 60.94 1a1o s VAL 82 Cb -0.14 -1.69 0.01 0.00 0.00 0.00 0.00 36.38 34.55 1a1o s VAL 82 CO -0.02 0.57 -0.09 0.21 0.00 0.00 0.00 175.10 175.77 1a1o s ASN 83 N -0.44 1.25 0.02 3.32 3.04 0.76 -1.09 114.94 121.80 1a1o s ASN 83 Ca 0.05 -0.19 -0.12 0.00 0.04 0.00 0.00 52.86 52.64 1a1o s ASN 83 Cb -0.11 -0.39 0.01 0.00 -1.54 0.00 0.00 41.25 39.22 1a1o s ASN 83 CO 0.01 0.05 0.25 -2.28 -3.04 0.00 0.00 177.10 172.09 1a1o s HIS 84 N 0.31 -0.06 0.66 0.43 2.46 -1.26 -0.45 115.29 117.39 1a1o s HIS 84 Ca -0.05 -0.04 0.32 0.00 0.47 0.00 0.00 55.06 55.76 1a1o s HIS 84 Cb -0.10 0.04 1.73 0.00 -0.13 0.00 0.00 32.58 34.11 1a1o s HIS 84 CO 0.01 -0.42 1.98 -0.24 -2.47 0.00 0.00 174.74 173.60 1a1o h VAL 85 N 3.62 0.02 -0.01 0.89 3.04 -1.96 0.87 116.25 122.72 1a1o h VAL 85 Ca -0.31 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.38 1a1o h VAL 85 Cb 1.19 0.71 0.00 0.00 -2.01 0.00 0.00 31.29 31.18 1a1o h VAL 85 CO 0.44 0.00 -0.17 0.35 -1.01 0.00 0.00 177.57 177.19 1a1o n THR 86 N -2.95 0.00 -3.89 3.17 -2.24 -1.26 -4.81 114.28 102.30 1a1o n THR 86 Ca -0.02 -0.10 -0.36 0.00 -2.27 0.00 0.00 64.05 61.30 1a1o n THR 86 Cb 0.35 0.16 -0.12 0.00 -2.10 0.00 0.00 70.33 68.62 1a1o n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1a1o s LEU 87 N -2.45 3.52 0.51 3.22 1.43 0.30 -4.98 118.68 120.23 1a1o s LEU 87 Ca 0.28 -0.12 0.25 0.00 -1.03 0.00 0.00 54.13 53.50 1a1o s LEU 87 Cb 0.20 -1.92 1.35 0.00 0.03 0.00 0.00 46.19 45.85 1a1o s LEU 87 CO 0.48 0.04 2.05 0.77 0.23 0.00 0.00 176.35 179.92 1a1o h SER 88 N 7.69 0.00 -4.39 2.29 4.64 -1.87 -3.44 113.55 118.47 1a1o h SER 88 Ca -0.37 0.00 -0.08 0.00 -0.47 0.00 0.00 61.79 60.87 1a1o h SER 88 Cb 1.18 0.00 -0.21 0.00 -0.31 0.00 0.00 62.40 63.05 1a1o h SER 88 CO 0.61 0.14 -0.01 0.00 -0.87 0.00 0.00 176.83 176.70 1a1o s GLN 89 N -4.25 0.78 0.13 4.77 -2.07 -1.26 -5.14 119.66 112.62 1a1o s GLN 89 Ca -0.03 0.51 -0.34 0.00 -1.82 0.00 0.00 55.36 53.68 1a1o s GLN 89 Cb 0.13 0.37 -0.17 0.00 -1.09 0.00 0.00 33.01 32.26 1a1o s GLN 89 CO 0.61 -0.16 1.04 -2.30 -1.32 0.00 0.00 175.29 173.15 1a1o n PRO 90 N 2.03 0.71 -3.64 9.60 -0.02 -1.26 -4.95 135.00 137.47 1a1o n PRO 90 Ca -0.16 0.25 -0.36 0.00 -2.02 0.00 0.00 63.50 61.21 1a1o n PRO 90 Cb 0.56 -1.67 -0.08 0.00 -0.02 0.00 0.00 33.50 32.29 1a1o n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1a1o s LYS 91 N -0.37 4.22 -0.09 -0.52 2.20 -0.25 -4.92 119.74 120.02 1a1o s LYS 91 Ca 0.76 -0.07 0.03 0.00 -0.36 0.00 0.00 55.97 56.33 1a1o s LYS 91 Cb -0.96 -3.42 -0.02 0.00 -1.51 0.00 0.00 37.83 31.92 1a1o s LYS 91 CO 0.54 0.27 -0.17 0.42 -0.36 0.00 0.00 175.35 176.05 1a1o s ILE 92 N 0.41 2.75 -0.15 5.43 1.01 -1.26 -1.19 121.20 128.20 1a1o s ILE 92 Ca 0.12 -0.80 0.00 0.00 0.00 0.00 0.00 60.65 59.97 1a1o s ILE 92 Cb -0.12 -2.09 0.03 0.00 0.01 0.00 0.00 42.46 40.29 1a1o s ILE 92 CO 0.01 0.56 -0.12 -0.69 0.00 0.00 0.00 174.94 174.70 1a1o s VAL 93 N -0.12 1.41 0.46 2.92 1.01 -0.64 -4.98 120.40 120.47 1a1o s VAL 93 Ca -0.03 -0.58 -0.18 0.00 0.00 0.00 0.00 61.98 61.19 1a1o s VAL 93 Cb -0.14 -1.38 -0.09 0.00 0.00 0.00 0.00 36.38 34.77 1a1o s VAL 93 CO 0.04 0.39 0.95 -0.54 0.00 0.00 0.00 175.10 175.93 1a1o s LYS 94 N 1.54 4.07 -0.14 2.72 1.02 -1.26 -0.78 119.74 126.92 1a1o s LYS 94 Ca 0.04 0.99 -0.27 0.00 0.02 0.00 0.00 55.97 56.76 1a1o s LYS 94 Cb -0.13 -2.18 -0.01 0.00 -0.52 0.00 0.00 37.83 34.98 1a1o s LYS 94 CO -0.10 -0.13 0.90 -0.46 -0.92 0.00 0.00 175.35 174.64 1a1o s TRP 95 N -2.38 3.47 -0.19 3.18 -0.00 0.34 -4.90 118.94 118.46 1a1o s TRP 95 Ca 0.60 1.39 0.00 0.00 -0.00 0.00 0.00 56.10 58.09 1a1o s TRP 95 Cb -0.10 -3.07 0.02 0.00 -0.00 0.00 0.00 33.47 30.32 1a1o s TRP 95 CO 0.22 -0.22 -0.17 0.34 -0.00 0.00 0.00 176.95 177.12 1a1o s ASP 96 N 1.11 3.33 0.00 5.86 2.15 -1.26 -4.76 116.67 123.09 1a1o s ASP 96 Ca 0.42 -0.62 0.04 0.00 0.43 0.00 0.00 52.55 52.82 1a1o s ASP 96 Cb -0.17 -1.52 0.17 0.00 -0.30 0.00 0.00 42.92 41.09 1a1o s ASP 96 CO 0.15 -0.01 1.07 -2.11 -0.17 0.00 0.00 175.17 174.10 1a1o n ARG 97 N 4.65 0.02 -0.56 4.34 1.85 -1.26 -2.21 116.66 123.48 1a1o n ARG 97 Ca -0.20 0.38 0.09 0.00 -1.00 0.00 0.00 57.85 57.12 1a1o n ARG 97 Cb 0.50 -1.50 0.34 0.00 -1.05 0.00 0.00 32.46 30.75 1a1o n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 1a1o n ASP 98 N -1.44 4.46 0.00 2.89 8.00 -1.26 -4.78 116.55 124.42 1a1o n ASP 98 Ca 0.01 -2.37 0.00 0.00 0.71 0.00 0.00 54.79 53.14 1a1o n ASP 98 Cb 0.04 -0.55 0.00 0.00 -0.02 0.00 0.00 41.12 40.58 1a1o n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04