#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2x4o s ILE 1 N 0.00 2.03 -0.06 1.12 1.01 -1.26 -5.02 121.20 119.01 2x4o s ILE 1 Ca 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 60.65 60.65 2x4o s ILE 1 Cb 0.00 -3.02 0.04 0.00 0.01 0.00 0.00 42.46 39.49 2x4o s ILE 1 CO 0.00 0.00 0.13 -1.10 0.00 0.00 0.00 174.94 173.97 2x4o s GLN 2 N -0.44 0.04 -0.03 2.79 -0.21 -1.26 -4.43 119.66 116.12 2x4o s GLN 2 Ca 0.64 0.42 0.06 0.00 0.02 0.00 0.00 55.36 56.50 2x4o s GLN 2 Cb -0.48 -0.25 -0.01 0.00 1.00 0.00 0.00 33.01 33.27 2x4o s GLN 2 CO 0.48 -0.23 -0.22 1.03 -2.12 0.00 0.00 175.29 174.23 2x4o s ARG 3 N 1.63 1.91 -0.00 2.91 0.52 0.08 -4.91 118.95 121.08 2x4o s ARG 3 Ca -0.04 -0.77 -0.28 0.00 -0.52 0.00 0.00 55.73 54.12 2x4o s ARG 3 Cb -0.12 -1.76 -0.04 0.00 0.52 0.00 0.00 34.95 33.55 2x4o s ARG 3 CO -0.05 0.42 0.90 0.99 0.02 0.00 0.00 175.30 177.58 2x4o s THR 4 N -0.36 4.87 0.25 0.02 2.01 -1.26 -2.17 115.64 119.00 2x4o s THR 4 Ca 0.04 1.90 -0.31 0.00 0.31 0.00 0.00 61.69 63.63 2x4o s THR 4 Cb -0.10 -4.25 -0.12 0.00 0.01 0.00 0.00 72.50 68.04 2x4o s THR 4 CO 0.00 0.21 1.58 -2.65 -0.69 0.00 0.00 174.62 173.07 2x4o n PRO 5 N 3.72 2.51 -3.22 4.92 -0.02 -1.26 -4.42 135.00 137.23 2x4o n PRO 5 Ca 0.04 0.90 -0.39 0.00 -2.02 0.00 0.00 63.50 62.03 2x4o n PRO 5 Cb 0.51 -2.66 -0.06 0.00 -0.02 0.00 0.00 33.50 31.27 2x4o n PRO 5 CO 0.00 0.00 0.00 0.15 1.98 0.00 0.00 175.50 177.63 2x4o s LYS 6 N 0.02 4.32 -0.16 -0.52 1.02 0.27 -4.92 119.74 119.76 2x4o s LYS 6 Ca 0.69 0.56 -0.02 0.00 0.02 0.00 0.00 55.97 57.22 2x4o s LYS 6 Cb -0.55 -3.48 -0.01 0.00 -0.52 0.00 0.00 37.83 33.27 2x4o s LYS 6 CO 0.44 0.04 -0.09 0.42 -0.92 0.00 0.00 175.35 175.24 2x4o s ILE 7 N 0.99 3.26 -0.03 2.17 1.01 -1.26 -1.96 121.20 125.37 2x4o s ILE 7 Ca 0.29 -0.57 0.05 0.00 0.00 0.00 0.00 60.65 60.42 2x4o s ILE 7 Cb -0.16 -2.42 -0.01 0.00 0.01 0.00 0.00 42.46 39.89 2x4o s ILE 7 CO 0.12 0.49 -0.19 -1.10 0.00 0.00 0.00 174.94 174.25 2x4o s GLN 8 N 0.72 1.83 -0.08 2.79 -0.21 -0.36 -4.99 119.66 119.35 2x4o s GLN 8 Ca -0.04 -0.69 0.04 0.00 0.02 0.00 0.00 55.36 54.68 2x4o s GLN 8 Cb -0.15 -1.64 0.00 0.00 1.00 0.00 0.00 33.01 32.22 2x4o s GLN 8 CO 0.02 0.34 -0.20 0.08 -2.12 0.00 0.00 175.29 173.41 2x4o s VAL 9 N -0.19 1.73 -0.15 1.09 1.01 -1.26 -0.34 120.40 122.29 2x4o s VAL 9 Ca 0.01 -0.83 -0.33 0.00 0.00 0.00 0.00 61.98 60.83 2x4o s VAL 9 Cb -0.10 -1.51 0.13 0.00 0.00 0.00 0.00 36.38 34.90 2x4o s VAL 9 CO 0.01 0.49 1.12 -0.72 0.00 0.00 0.00 175.10 176.00 2x4o s TYR 10 N 0.41 -0.20 0.25 5.22 -0.85 -0.82 -4.60 117.35 116.76 2x4o s TYR 10 Ca -0.16 0.17 -0.10 0.00 -0.52 0.00 0.00 57.07 56.46 2x4o s TYR 10 Cb -0.17 0.51 -0.07 0.00 0.38 0.00 0.00 41.96 42.61 2x4o s TYR 10 CO 0.07 -0.28 0.58 -1.54 -1.52 0.00 0.00 175.55 172.86 2x4o s SER 11 N -2.04 6.63 0.13 -0.18 1.04 -1.26 -0.20 113.70 117.82 2x4o s SER 11 Ca 0.07 0.96 -0.18 0.00 0.48 0.00 0.00 55.95 57.28 2x4o s SER 11 Cb -0.01 -2.24 -0.04 0.00 0.10 0.00 0.00 66.02 63.83 2x4o s SER 11 CO -0.05 -0.11 1.79 -0.09 0.98 0.00 0.00 173.24 175.75 2x4o h ARG 12 N 2.38 0.35 -6.27 4.02 2.43 -1.31 -3.43 114.38 112.55 2x4o h ARG 12 Ca -0.47 -0.02 -0.58 0.00 -0.81 0.00 0.00 59.98 58.10 2x4o h ARG 12 Cb 1.17 -0.08 -0.11 0.00 -0.42 0.00 0.00 29.97 30.54 2x4o h ARG 12 CO 0.68 0.23 -0.67 -1.01 -1.51 0.00 0.00 179.97 177.70 2x4o s HIS 13 N -6.17 2.68 0.20 2.20 3.76 -1.26 -5.03 115.29 111.68 2x4o s HIS 13 Ca -0.13 -0.22 -0.32 0.00 -0.15 0.00 0.00 55.06 54.25 2x4o s HIS 13 Cb 0.09 -1.22 -0.15 0.00 1.11 0.00 0.00 32.58 32.41 2x4o s HIS 13 CO 0.70 0.59 1.16 -2.30 -0.85 0.00 0.00 174.74 174.04 2x4o n PRO 14 N -0.62 1.31 -2.43 8.40 -0.02 -1.26 -4.86 135.00 135.52 2x4o n PRO 14 Ca -0.08 0.46 -0.41 0.00 -2.02 0.00 0.00 63.50 61.46 2x4o n PRO 14 Cb 0.58 -1.95 -0.03 0.00 -0.02 0.00 0.00 33.50 32.07 2x4o n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2x4o s ALA 15 N -0.36 3.41 -0.04 3.55 0.00 -1.26 -5.02 121.76 122.04 2x4o s ALA 15 Ca 0.69 0.89 -0.01 0.00 0.00 0.00 0.00 51.96 53.53 2x4o s ALA 15 Cb -0.80 -3.40 0.03 0.00 0.00 0.00 0.00 23.12 18.96 2x4o s ALA 15 CO 0.53 -0.34 0.08 -1.21 0.00 0.00 0.00 175.76 174.82 2x4o s GLU 16 N -0.01 0.01 0.13 0.00 2.02 -1.26 -5.10 118.70 114.49 2x4o s GLU 16 Ca 0.53 0.27 -0.31 0.00 0.02 0.00 0.00 54.97 55.48 2x4o s GLU 16 Cb -0.31 -0.23 -0.10 0.00 0.10 0.00 0.00 34.13 33.59 2x4o s GLU 16 CO 0.35 -0.18 1.62 -0.80 0.02 0.00 0.00 175.26 176.27 2x4o s ASN 17 N 1.17 6.57 0.00 -0.19 0.01 -1.26 -2.15 114.94 119.09 2x4o s ASN 17 Ca -0.08 2.60 0.00 0.00 -0.71 0.00 0.00 52.86 54.66 2x4o s ASN 17 Cb -0.12 -2.58 0.00 0.00 0.41 0.00 0.00 41.25 38.95 2x4o s ASN 17 CO -0.04 -0.86 0.00 0.61 -1.51 0.00 0.00 177.10 175.29 2x4o n GLY 18 N 3.88 0.75 3.41 0.66 0.00 -0.34 -5.01 105.19 108.55 2x4o n GLY 18 Ca 0.15 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.83 2x4o n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2x4o s LYS 19 N -0.49 3.52 0.61 1.61 1.02 -0.91 -4.99 119.74 120.11 2x4o s LYS 19 Ca 0.00 -0.58 -0.19 0.00 0.02 0.00 0.00 55.97 55.22 2x4o s LYS 19 Cb 0.00 -2.91 -0.03 0.00 -0.52 0.00 0.00 37.83 34.37 2x4o s LYS 19 CO 0.00 0.08 1.22 -1.13 -0.92 0.00 0.00 175.35 174.60 2x4o n SER 20 N 3.99 1.86 -1.39 2.83 3.41 -1.26 -4.23 113.62 118.83 2x4o n SER 20 Ca -0.18 0.86 -0.02 0.00 -0.26 0.00 0.00 58.87 59.28 2x4o n SER 20 Cb 0.52 -1.52 0.01 0.00 -0.26 0.00 0.00 64.21 62.96 2x4o n SER 20 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 2x4o n ASN 21 N -1.38 -0.45 -4.15 4.04 2.85 0.14 -4.96 115.26 111.35 2x4o n ASN 21 Ca 0.14 -1.30 -0.28 0.00 -0.11 0.00 0.00 54.58 53.02 2x4o n ASN 21 Cb 0.47 0.75 -0.17 0.00 1.24 0.00 0.00 39.78 42.08 2x4o n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 2x4o s PHE 22 N -7.18 2.04 -0.19 1.20 0.08 -1.26 -1.23 117.98 111.44 2x4o s PHE 22 Ca 0.04 -0.75 -0.19 0.00 0.12 0.00 0.00 56.93 56.14 2x4o s PHE 22 Cb -0.01 -1.39 -0.03 0.00 -0.57 0.00 0.00 43.02 41.02 2x4o s PHE 22 CO 0.02 -0.31 0.53 -1.17 -0.10 0.00 0.00 175.22 174.19 2x4o s LEU 23 N 0.35 4.16 0.05 -0.37 2.96 0.57 -0.74 118.68 125.67 2x4o s LEU 23 Ca -0.13 0.72 0.05 0.00 -0.22 0.00 0.00 54.13 54.55 2x4o s LEU 23 Cb -0.16 -2.74 -0.04 0.00 0.50 0.00 0.00 46.19 43.76 2x4o s LEU 23 CO 0.06 -0.18 -0.10 0.20 -1.32 0.00 0.00 176.35 175.01 2x4o s ASN 24 N 1.11 4.39 -0.24 3.68 0.01 0.72 -1.56 114.94 123.04 2x4o s ASN 24 Ca 0.25 -0.29 -0.02 0.00 -0.71 0.00 0.00 52.86 52.09 2x4o s ASN 24 Cb -0.15 -0.90 0.07 0.00 0.41 0.00 0.00 41.25 40.68 2x4o s ASN 24 CO 0.10 0.23 0.04 0.00 -1.51 0.00 0.00 177.10 175.97 2x4o s TYR 26 N 1.70 3.29 -0.17 0.00 5.04 0.54 -1.39 117.35 126.35 2x4o s TYR 26 Ca 0.02 0.29 0.00 0.00 -2.44 0.00 0.00 57.07 54.95 2x4o s TYR 26 Cb -0.17 -2.39 0.01 0.00 0.35 0.00 0.00 41.96 39.75 2x4o s TYR 26 CO -0.14 -0.06 -0.17 0.14 -1.34 0.00 0.00 175.55 173.98 2x4o s VAL 27 N 1.45 2.35 0.11 3.14 -7.23 -0.32 -1.23 120.40 118.68 2x4o s VAL 27 Ca 0.11 -0.86 -0.01 0.00 -1.81 0.00 0.00 61.98 59.41 2x4o s VAL 27 Cb -0.15 -1.99 -0.04 0.00 0.56 0.00 0.00 36.38 34.76 2x4o s VAL 27 CO 0.08 0.52 0.03 -0.94 -0.31 0.00 0.00 175.10 174.48 2x4o s SER 28 N 1.15 0.40 -0.78 4.85 1.04 -0.83 -0.20 113.70 119.34 2x4o s SER 28 Ca 0.01 -1.15 0.00 0.00 0.48 0.00 0.00 55.95 55.29 2x4o s SER 28 Cb -0.14 0.26 0.00 0.00 0.10 0.00 0.00 66.02 66.24 2x4o s SER 28 CO -0.07 -0.69 0.00 0.61 0.98 0.00 0.00 173.24 174.07 2x4o n GLY 29 N -0.05 0.67 3.87 7.32 0.00 0.68 -0.57 105.19 117.12 2x4o n GLY 29 Ca -0.08 -0.64 -0.21 0.00 0.00 0.00 0.00 46.02 45.08 2x4o n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2x4o s PHE 30 N -2.33 3.16 -0.29 1.61 -0.71 -1.13 -4.04 117.98 114.26 2x4o s PHE 30 Ca 0.00 -0.13 -0.19 0.00 -1.04 0.00 0.00 56.93 55.58 2x4o s PHE 30 Cb 0.00 -1.54 0.13 0.00 -1.21 0.00 0.00 43.02 40.40 2x4o s PHE 30 CO 0.00 0.42 0.96 -1.58 -1.34 0.00 0.00 175.22 173.67 2x4o s HIS 31 N -2.13 -0.60 0.02 3.49 2.46 -0.92 -1.24 115.29 116.37 2x4o s HIS 31 Ca 0.35 1.27 -0.00 0.00 0.47 0.00 0.00 55.06 57.15 2x4o s HIS 31 Cb -0.08 0.38 0.00 0.00 -0.13 0.00 0.00 32.58 32.76 2x4o s HIS 31 CO 0.27 -0.30 0.02 -0.35 -2.47 0.00 0.00 174.74 171.91 2x4o n PRO 32 N 3.34 -0.74 0.13 2.88 -0.04 -1.26 -0.74 135.00 138.57 2x4o n PRO 32 Ca -0.17 -0.03 0.05 0.00 -0.04 0.00 0.00 63.50 63.32 2x4o n PRO 32 Cb 0.57 -0.02 0.03 0.00 -0.04 0.00 0.00 33.50 34.04 2x4o n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 2x4o h SER 33 N -0.74 0.00 -2.40 3.54 4.64 -2.00 -3.45 113.55 113.14 2x4o h SER 33 Ca -0.01 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.78 2x4o h SER 33 Cb 0.02 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 62.14 2x4o h SER 33 CO 0.00 0.33 1.20 0.47 -0.87 0.00 0.00 176.83 177.97 2x4o n ASP 34 N -3.06 4.15 -3.69 4.97 8.00 -1.26 -4.96 116.55 120.70 2x4o n ASP 34 Ca 0.00 0.93 -0.15 0.00 0.71 0.00 0.00 54.79 56.28 2x4o n ASP 34 Cb 0.68 -1.53 -0.08 0.00 -0.02 0.00 0.00 41.12 40.17 2x4o n ASP 34 CO 0.00 0.00 0.00 -0.51 -0.39 0.00 0.00 177.20 176.30 2x4o s ILE 35 N 3.97 0.04 -0.15 0.53 2.07 -1.26 -4.68 121.20 121.72 2x4o s ILE 35 Ca 0.87 -0.32 -0.00 0.00 -1.41 0.00 0.00 60.65 59.79 2x4o s ILE 35 Cb -0.45 -0.73 -0.00 0.00 0.13 0.00 0.00 42.46 41.41 2x4o s ILE 35 CO 0.41 -0.18 -0.14 -1.61 -1.91 0.00 0.00 174.94 171.51 2x4o s GLU 36 N -1.24 3.26 -0.04 3.50 2.02 -0.47 -4.99 118.70 120.74 2x4o s GLU 36 Ca -0.12 -0.73 0.01 0.00 0.02 0.00 0.00 54.97 54.15 2x4o s GLU 36 Cb -0.04 -2.65 0.02 0.00 0.10 0.00 0.00 34.13 31.56 2x4o s GLU 36 CO 0.06 0.04 -0.05 0.08 0.02 0.00 0.00 175.26 175.41 2x4o s VAL 37 N 0.77 0.57 -0.00 2.63 1.01 -1.26 -1.07 120.40 123.05 2x4o s VAL 37 Ca -0.06 -0.15 0.01 0.00 0.00 0.00 0.00 61.98 61.78 2x4o s VAL 37 Cb -0.15 -0.59 -0.00 0.00 0.00 0.00 0.00 36.38 35.63 2x4o s VAL 37 CO 0.01 0.23 -0.04 -1.81 0.00 0.00 0.00 175.10 173.49 2x4o s ASP 38 N 0.86 0.42 -0.09 3.32 1.01 -0.37 -4.99 116.67 116.83 2x4o s ASP 38 Ca -0.12 -0.08 -0.06 0.00 0.71 0.00 0.00 52.55 53.00 2x4o s ASP 38 Cb -0.14 -0.04 -0.04 0.00 1.01 0.00 0.00 42.92 43.70 2x4o s ASP 38 CO 0.01 0.03 0.16 -0.76 0.21 0.00 0.00 175.17 174.82 2x4o s LEU 39 N -0.14 4.39 0.00 1.23 1.43 -1.26 -0.16 118.68 124.17 2x4o s LEU 39 Ca 0.01 0.46 0.07 0.00 -1.03 0.00 0.00 54.13 53.64 2x4o s LEU 39 Cb -0.02 -2.19 -0.02 0.00 0.03 0.00 0.00 46.19 43.99 2x4o s LEU 39 CO -0.00 0.38 -0.21 -0.76 0.23 0.00 0.00 176.35 175.99 2x4o s LEU 40 N -1.21 2.08 -0.20 1.79 1.43 0.44 -0.69 118.68 122.31 2x4o s LEU 40 Ca 0.18 -0.42 0.01 0.00 -1.03 0.00 0.00 54.13 52.87 2x4o s LEU 40 Cb -0.12 -1.06 0.04 0.00 0.03 0.00 0.00 46.19 45.08 2x4o s LEU 40 CO 0.07 0.23 -0.11 -0.75 0.23 0.00 0.00 176.35 176.02 2x4o s LYS 41 N -0.70 2.12 -1.33 1.70 2.20 0.12 -1.63 119.74 122.22 2x4o s LYS 41 Ca 0.08 -0.90 -0.01 0.00 -0.36 0.00 0.00 55.97 54.78 2x4o s LYS 41 Cb -0.08 -2.48 -0.00 0.00 -1.51 0.00 0.00 37.83 33.75 2x4o s LYS 41 CO -0.00 -0.43 0.60 0.09 -0.36 0.00 0.00 175.35 175.25 2x4o n ASN 42 N 4.65 -1.07 -0.02 1.43 5.03 0.15 -1.71 115.26 123.71 2x4o n ASN 42 Ca -0.15 -0.90 -0.00 0.00 0.87 0.00 0.00 54.58 54.40 2x4o n ASN 42 Cb 0.46 -3.65 -0.00 0.00 -1.02 0.00 0.00 39.78 35.57 2x4o n ASN 42 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 2x4o n GLY 43 N -1.73 0.37 3.14 7.41 0.00 -1.26 -5.00 105.19 108.11 2x4o n GLY 43 Ca -0.29 -0.03 -0.27 0.00 0.00 0.00 0.00 46.02 45.42 2x4o n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2x4o s GLU 44 N -0.72 1.96 0.22 1.61 2.02 -0.70 -5.10 118.70 118.00 2x4o s GLU 44 Ca 0.00 -0.63 -0.31 0.00 0.02 0.00 0.00 54.97 54.05 2x4o s GLU 44 Cb 0.00 -1.66 -0.11 0.00 0.10 0.00 0.00 34.13 32.46 2x4o s GLU 44 CO 0.00 0.22 1.60 0.50 0.02 0.00 0.00 175.26 177.59 2x4o s ARG 45 N 0.14 4.18 -0.03 1.61 3.52 -1.26 0.16 118.95 127.26 2x4o s ARG 45 Ca -0.07 2.47 -0.26 0.00 -0.13 0.00 0.00 55.73 57.74 2x4o s ARG 45 Cb -0.13 -3.09 -0.03 0.00 -1.56 0.00 0.00 34.95 30.13 2x4o s ARG 45 CO 0.03 -0.62 0.82 0.42 -0.81 0.00 0.00 175.30 175.14 2x4o s ILE 46 N 0.70 4.96 -0.03 4.11 1.01 0.14 -4.84 121.20 127.26 2x4o s ILE 46 Ca 0.68 1.71 -0.14 0.00 0.00 0.00 0.00 60.65 62.90 2x4o s ILE 46 Cb -0.46 -4.16 -0.32 0.00 0.01 0.00 0.00 42.46 37.53 2x4o s ILE 46 CO 0.37 0.22 0.77 -0.33 0.00 0.00 0.00 174.94 175.97 2x4o h GLU 47 N 6.74 0.43 -2.97 2.79 5.08 -1.94 -3.39 114.58 121.32 2x4o h GLU 47 Ca -0.41 -0.73 -0.79 0.00 -1.00 0.00 0.00 59.36 56.43 2x4o h GLU 47 Cb 1.21 0.27 -0.23 0.00 0.50 0.00 0.00 28.75 30.50 2x4o h GLU 47 CO 0.75 1.35 1.36 1.63 -1.00 0.00 0.00 179.01 183.10 2x4o n LYS 48 N -3.70 4.38 -4.19 2.33 5.02 -1.26 -4.96 118.16 115.77 2x4o n LYS 48 Ca -0.22 -4.16 -0.34 0.00 -2.02 0.00 0.00 58.31 51.57 2x4o n LYS 48 Cb 1.06 -2.64 -0.10 0.00 -0.02 0.00 0.00 35.03 33.32 2x4o n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 2x4o s VAL 49 N -1.90 4.46 0.42 -0.18 1.01 -1.26 -4.72 120.40 118.23 2x4o s VAL 49 Ca 0.37 -0.16 0.07 0.00 0.00 0.00 0.00 61.98 62.26 2x4o s VAL 49 Cb 0.10 -2.96 -0.04 0.00 0.00 0.00 0.00 36.38 33.47 2x4o s VAL 49 CO 0.03 0.51 0.21 -1.61 0.00 0.00 0.00 175.10 174.24 2x4o s GLU 50 N 0.05 2.26 0.06 2.72 2.02 -0.49 -4.95 118.70 120.37 2x4o s GLU 50 Ca 0.03 -1.83 -0.14 0.00 0.02 0.00 0.00 54.97 53.06 2x4o s GLU 50 Cb -0.13 -2.03 0.02 0.00 0.10 0.00 0.00 34.13 32.10 2x4o s GLU 50 CO 0.02 -0.16 0.31 -3.38 0.02 0.00 0.00 175.26 172.06 2x4o s HIS 51 N -2.60 -0.10 1.04 1.61 -3.43 -1.26 -1.19 115.29 109.36 2x4o s HIS 51 Ca 0.41 -0.10 -0.14 0.00 -0.80 0.00 0.00 55.06 54.43 2x4o s HIS 51 Cb 0.03 0.11 0.21 0.00 -1.43 0.00 0.00 32.58 31.50 2x4o s HIS 51 CO 0.23 -0.54 1.10 -1.54 -2.00 0.00 0.00 174.74 171.98 2x4o s SER 52 N -2.28 2.26 0.20 7.38 1.04 -0.27 -4.98 113.70 117.05 2x4o s SER 52 Ca -0.02 1.04 -0.30 0.00 0.48 0.00 0.00 55.95 57.14 2x4o s SER 52 Cb 0.00 -1.61 -0.08 0.00 0.10 0.00 0.00 66.02 64.43 2x4o s SER 52 CO -0.06 -3.34 0.99 -1.81 0.98 0.00 0.00 173.24 170.00 2x4o s ASP 53 N -3.59 7.51 -0.06 7.02 1.01 -1.26 -4.76 116.67 122.54 2x4o s ASP 53 Ca 0.67 1.96 -0.36 0.00 0.71 0.00 0.00 52.55 55.53 2x4o s ASP 53 Cb -0.17 -2.61 -0.14 0.00 1.01 0.00 0.00 42.92 41.02 2x4o s ASP 53 CO 0.57 0.00 1.73 -0.11 0.21 0.00 0.00 175.17 177.57 2x4o n LEU 54 N 1.95 2.93 0.00 1.23 7.94 -1.26 -4.91 117.00 124.88 2x4o n LEU 54 Ca 0.00 1.03 -0.17 0.00 -1.11 0.00 0.00 56.01 55.77 2x4o n LEU 54 Cb 0.47 -1.31 -0.06 0.00 0.53 0.00 0.00 43.42 43.06 2x4o n LEU 54 CO 0.51 -0.30 -0.10 -0.24 -1.11 0.00 0.00 177.39 176.16 2x4o n SER 55 N 5.25 0.35 -3.67 1.96 2.88 -1.20 -5.04 113.62 114.14 2x4o n SER 55 Ca 0.22 -2.64 -0.10 0.00 -1.33 0.00 0.00 58.87 55.02 2x4o n SER 55 Cb 0.24 1.01 -0.04 0.00 -0.75 0.00 0.00 64.21 64.67 2x4o n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 2x4o s PHE 56 N -2.85 -0.16 0.58 0.66 -0.12 -1.26 -1.75 117.98 113.07 2x4o s PHE 56 Ca 0.22 -0.16 0.07 0.00 -0.05 0.00 0.00 56.93 57.02 2x4o s PHE 56 Cb 0.01 0.32 0.08 0.00 -0.63 0.00 0.00 43.02 42.80 2x4o s PHE 56 CO 0.16 -0.80 0.80 -1.12 -0.05 0.00 0.00 175.22 174.21 2x4o s SER 57 N -2.84 5.04 0.66 1.98 0.01 0.37 -4.93 113.70 113.99 2x4o s SER 57 Ca 0.06 -0.65 0.44 0.00 1.31 0.00 0.00 55.95 57.11 2x4o s SER 57 Cb 0.01 0.04 2.32 0.00 0.21 0.00 0.00 66.02 68.60 2x4o s SER 57 CO -0.08 -1.35 2.33 0.50 0.41 0.00 0.00 173.24 175.05 2x4o h LYS 58 N 0.10 0.00 -0.64 12.44 1.63 -2.03 0.39 116.57 128.46 2x4o h LYS 58 Ca -0.33 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.47 2x4o h LYS 58 Cb 1.28 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 32.91 2x4o h LYS 58 CO 0.42 0.00 0.00 -0.40 -3.45 0.00 0.00 179.45 176.02 2x4o n ASP 59 N -3.09 4.24 0.00 4.20 5.75 -1.26 -4.93 116.55 121.47 2x4o n ASP 59 Ca -0.03 -2.44 0.00 0.00 -0.01 0.00 0.00 54.79 52.31 2x4o n ASP 59 Cb 0.10 -0.55 0.00 0.00 -1.03 0.00 0.00 41.12 39.63 2x4o n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 2x4o n TRP 60 N 0.85 0.00 -2.26 2.11 7.02 0.14 -4.99 117.44 120.31 2x4o n TRP 60 Ca 0.22 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.32 2x4o n TRP 60 Cb 0.82 -0.28 -0.02 0.00 -2.42 0.00 0.00 31.31 29.41 2x4o n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 2x4o s SER 61 N -3.39 6.43 0.54 -0.99 1.04 -1.26 -4.59 113.70 111.48 2x4o s SER 61 Ca 0.00 2.37 -0.10 0.00 0.48 0.00 0.00 55.95 58.71 2x4o s SER 61 Cb 0.00 -2.61 -0.05 0.00 0.10 0.00 0.00 66.02 63.46 2x4o s SER 61 CO 0.00 -0.74 0.91 -0.36 0.98 0.00 0.00 173.24 174.03 2x4o s PHE 62 N -1.42 3.57 -0.01 5.02 0.08 -0.37 -0.48 117.98 124.37 2x4o s PHE 62 Ca 0.58 1.13 -0.07 0.00 0.12 0.00 0.00 56.93 58.69 2x4o s PHE 62 Cb -0.31 -2.56 0.00 0.00 -0.57 0.00 0.00 43.02 39.58 2x4o s PHE 62 CO 0.39 -0.45 0.15 1.52 -0.10 0.00 0.00 175.22 176.74 2x4o s TYR 63 N -2.87 -0.01 -0.02 0.36 -0.85 -0.72 -0.23 117.35 113.01 2x4o s TYR 63 Ca 0.53 -0.02 -0.07 0.00 -0.52 0.00 0.00 57.07 56.99 2x4o s TYR 63 Cb -0.11 -0.02 0.01 0.00 0.38 0.00 0.00 41.96 42.22 2x4o s TYR 63 CO 0.45 -0.26 0.15 -0.51 -1.52 0.00 0.00 175.55 173.86 2x4o s LEU 64 N -1.14 1.49 -0.22 -3.49 1.43 0.72 -3.22 118.68 114.25 2x4o s LEU 64 Ca -0.12 0.00 -0.02 0.00 -1.03 0.00 0.00 54.13 52.97 2x4o s LEU 64 Cb -0.06 0.62 0.01 0.00 0.03 0.00 0.00 46.19 46.79 2x4o s LEU 64 CO 0.01 -0.24 -0.09 -0.22 0.23 0.00 0.00 176.35 176.04 2x4o s LEU 65 N -0.79 2.81 -0.14 1.79 2.96 -1.26 -1.17 118.68 122.87 2x4o s LEU 65 Ca -0.09 -0.65 -0.08 0.00 -0.22 0.00 0.00 54.13 53.09 2x4o s LEU 65 Cb -0.05 -1.64 -0.04 0.00 0.50 0.00 0.00 46.19 44.96 2x4o s LEU 65 CO 0.01 -0.06 0.15 -0.31 -1.32 0.00 0.00 176.35 174.82 2x4o s TYR 66 N 1.37 3.55 0.02 5.38 2.02 -0.49 -1.12 117.35 128.09 2x4o s TYR 66 Ca 0.03 0.50 -0.18 0.00 -0.37 0.00 0.00 57.07 57.05 2x4o s TYR 66 Cb -0.15 -2.02 0.04 0.00 -0.40 0.00 0.00 41.96 39.43 2x4o s TYR 66 CO -0.06 0.61 0.41 1.52 -1.57 0.00 0.00 175.55 176.46 2x4o s TYR 67 N -0.64 -0.27 -0.05 2.71 -0.85 -0.34 0.06 117.35 117.97 2x4o s TYR 67 Ca 0.14 0.30 -0.16 0.00 -0.52 0.00 0.00 57.07 56.82 2x4o s TYR 67 Cb -0.12 0.20 0.03 0.00 0.38 0.00 0.00 41.96 42.45 2x4o s TYR 67 CO 0.03 -0.54 0.35 -0.08 -1.52 0.00 0.00 175.55 173.79 2x4o s THR 68 N -2.15 0.04 0.31 -3.49 -1.32 -0.60 -1.40 115.64 107.02 2x4o s THR 68 Ca -0.07 -0.33 -0.29 0.00 -1.21 0.00 0.00 61.69 59.79 2x4o s THR 68 Cb -0.02 -0.62 -0.10 0.00 -1.51 0.00 0.00 72.50 70.25 2x4o s THR 68 CO -0.00 -0.18 1.29 -0.70 -2.21 0.00 0.00 174.62 172.82 2x4o s GLU 69 N -0.96 4.39 0.16 7.08 2.12 -1.26 -0.31 118.70 129.91 2x4o s GLU 69 Ca -0.10 2.16 -0.20 0.00 0.36 0.00 0.00 54.97 57.18 2x4o s GLU 69 Cb -0.04 -3.10 0.05 0.00 0.26 0.00 0.00 34.13 31.30 2x4o s GLU 69 CO 0.04 -0.16 0.54 -0.59 -0.54 0.00 0.00 175.26 174.55 2x4o s PHE 70 N -0.93 -0.37 -0.30 5.30 -0.00 -0.36 -4.83 117.98 116.49 2x4o s PHE 70 Ca 0.50 0.10 0.02 0.00 -0.00 0.00 0.00 56.93 57.55 2x4o s PHE 70 Cb -0.39 0.46 0.08 0.00 -0.00 0.00 0.00 43.02 43.18 2x4o s PHE 70 CO 0.49 -0.84 0.01 0.99 -0.00 0.00 0.00 175.22 175.87 2x4o s THR 71 N -3.79 1.82 0.46 -4.49 2.01 -1.26 0.26 115.64 110.65 2x4o s THR 71 Ca 0.03 -1.78 -0.23 0.00 0.31 0.00 0.00 61.69 60.02 2x4o s THR 71 Cb -0.00 -2.22 -0.07 0.00 0.01 0.00 0.00 72.50 70.22 2x4o s THR 71 CO -0.10 -0.40 1.21 -2.16 -0.69 0.00 0.00 174.62 172.48 2x4o s PRO 72 N 1.19 3.71 0.24 4.92 0.04 -1.26 -4.80 135.00 139.04 2x4o s PRO 72 Ca 0.03 1.90 0.04 0.00 0.04 0.00 0.00 61.00 63.02 2x4o s PRO 72 Cb -0.19 -2.45 -0.05 0.00 0.04 0.00 0.00 34.50 31.85 2x4o s PRO 72 CO -0.10 -0.63 -0.02 0.95 0.04 0.00 0.00 177.00 177.24 2x4o s THR 73 N -1.46 1.22 0.36 1.26 -4.23 -1.26 -1.20 115.64 110.32 2x4o s THR 73 Ca 0.63 -2.06 0.06 0.00 -1.18 0.00 0.00 61.69 59.15 2x4o s THR 73 Cb -0.32 -2.37 0.30 0.00 1.34 0.00 0.00 72.50 71.46 2x4o s THR 73 CO 0.39 -0.33 1.93 -0.08 -0.54 0.00 0.00 174.62 176.00 2x4o h GLU 74 N 2.42 0.73 -0.01 3.99 4.81 -1.97 -2.60 114.58 121.96 2x4o h GLU 74 Ca -0.39 -0.04 0.00 0.00 -0.13 0.00 0.00 59.36 58.80 2x4o h GLU 74 Cb 1.22 -0.16 0.00 0.00 0.63 0.00 0.00 28.75 30.44 2x4o h GLU 74 CO 0.65 0.48 -0.50 1.63 -0.73 0.00 0.00 179.01 180.54 2x4o n LYS 75 N -4.50 0.96 -2.54 1.92 5.02 -1.26 -4.94 118.16 112.82 2x4o n LYS 75 Ca 0.12 -0.76 -0.42 0.00 -2.02 0.00 0.00 58.31 55.24 2x4o n LYS 75 Cb 0.29 -1.48 -0.03 0.00 -0.02 0.00 0.00 35.03 33.78 2x4o n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 2x4o s ASP 76 N -2.56 7.24 -0.14 4.39 1.01 -0.98 -5.04 116.67 120.59 2x4o s ASP 76 Ca 0.18 1.94 -0.02 0.00 0.71 0.00 0.00 52.55 55.36 2x4o s ASP 76 Cb 0.18 -2.59 -0.03 0.00 1.01 0.00 0.00 42.92 41.50 2x4o s ASP 76 CO 0.60 -0.31 -0.06 -1.61 0.21 0.00 0.00 175.17 174.00 2x4o s GLU 77 N 0.50 3.51 0.20 8.23 2.02 -1.26 -4.83 118.70 127.08 2x4o s GLU 77 Ca 0.53 -0.55 0.11 0.00 0.02 0.00 0.00 54.97 55.07 2x4o s GLU 77 Cb -0.27 -2.82 -0.04 0.00 0.10 0.00 0.00 34.13 31.09 2x4o s GLU 77 CO 0.31 0.29 -0.21 0.71 0.02 0.00 0.00 175.26 176.37 2x4o s TYR 78 N 0.22 2.15 0.16 1.61 2.02 -1.26 0.32 117.35 122.57 2x4o s TYR 78 Ca -0.04 -0.39 -0.15 0.00 -0.37 0.00 0.00 57.07 56.13 2x4o s TYR 78 Cb -0.14 -1.04 0.02 0.00 -0.40 0.00 0.00 41.96 40.40 2x4o s TYR 78 CO 0.03 0.49 0.42 0.00 -1.57 0.00 0.00 175.55 174.92 2x4o s ALA 79 N -1.96 -0.69 -0.07 3.71 0.00 -0.65 -0.50 121.76 121.60 2x4o s ALA 79 Ca 0.21 -0.34 0.04 0.00 0.00 0.00 0.00 51.96 51.88 2x4o s ALA 79 Cb -0.07 0.78 0.00 0.00 0.00 0.00 0.00 23.12 23.84 2x4o s ALA 79 CO 0.10 -0.70 -0.19 0.00 0.00 0.00 0.00 175.76 174.97 2x4o s ARG 81 N 0.25 3.38 -0.05 0.00 3.52 0.77 -0.42 118.95 126.40 2x4o s ARG 81 Ca -0.11 -0.57 0.03 0.00 -0.13 0.00 0.00 55.73 54.95 2x4o s ARG 81 Cb -0.15 -2.76 0.01 0.00 -1.56 0.00 0.00 34.95 30.49 2x4o s ARG 81 CO 0.05 0.33 -0.13 0.08 -0.81 0.00 0.00 175.30 174.81 2x4o s VAL 82 N 0.08 1.18 -0.06 7.11 1.01 0.37 -1.24 120.40 128.85 2x4o s VAL 82 Ca -0.02 -0.55 0.04 0.00 0.00 0.00 0.00 61.98 61.46 2x4o s VAL 82 Cb -0.14 -1.05 -0.00 0.00 0.00 0.00 0.00 36.38 35.19 2x4o s VAL 82 CO 0.03 0.36 -0.19 0.21 0.00 0.00 0.00 175.10 175.51 2x4o s ASN 83 N 0.35 2.45 0.05 3.32 2.47 -0.24 -0.39 114.94 122.96 2x4o s ASN 83 Ca -0.09 -0.41 -0.18 0.00 0.42 0.00 0.00 52.86 52.60 2x4o s ASN 83 Cb -0.13 -0.79 0.04 0.00 -1.45 0.00 0.00 41.25 38.92 2x4o s ASN 83 CO 0.03 0.16 0.42 -2.28 -3.72 0.00 0.00 177.10 171.71 2x4o s HIS 84 N 0.10 -0.27 0.52 0.43 5.65 -1.26 -1.37 115.29 119.09 2x4o s HIS 84 Ca -0.07 0.22 0.22 0.00 0.25 0.00 0.00 55.06 55.68 2x4o s HIS 84 Cb -0.13 0.23 1.33 0.00 -1.18 0.00 0.00 32.58 32.82 2x4o s HIS 84 CO 0.04 -0.59 2.03 -0.24 -0.65 0.00 0.00 174.74 175.33 2x4o h VAL 85 N 2.95 0.82 0.00 0.89 3.04 -1.95 -0.93 116.25 121.07 2x4o h VAL 85 Ca -0.31 -0.02 0.00 0.00 -1.01 0.00 0.00 66.70 65.36 2x4o h VAL 85 Cb 1.21 0.77 0.00 0.00 -2.01 0.00 0.00 31.29 31.26 2x4o h VAL 85 CO 0.44 0.01 0.00 0.35 -1.01 0.00 0.00 177.57 177.35 2x4o n THR 86 N -4.43 0.10 -3.67 3.17 -2.24 -1.26 -4.65 114.28 101.30 2x4o n THR 86 Ca 0.07 0.03 -0.38 0.00 -2.27 0.00 0.00 64.05 61.49 2x4o n THR 86 Cb 0.45 -0.58 -0.12 0.00 -2.10 0.00 0.00 70.33 67.98 2x4o n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 2x4o s LEU 87 N -2.48 3.99 0.60 3.22 1.43 -0.35 -4.96 118.68 120.14 2x4o s LEU 87 Ca 0.28 -0.46 0.31 0.00 -1.03 0.00 0.00 54.13 53.23 2x4o s LEU 87 Cb 0.18 -1.99 1.87 0.00 0.03 0.00 0.00 46.19 46.28 2x4o s LEU 87 CO 0.40 -0.16 2.24 0.77 0.23 0.00 0.00 176.35 179.82 2x4o h SER 88 N 8.33 0.00 -5.02 2.29 4.64 -1.84 -3.42 113.55 118.53 2x4o h SER 88 Ca -0.33 0.00 -0.14 0.00 -0.47 0.00 0.00 61.79 60.85 2x4o h SER 88 Cb 1.15 0.00 -0.20 0.00 -0.31 0.00 0.00 62.40 63.04 2x4o h SER 88 CO 0.61 0.00 -0.55 0.00 -0.87 0.00 0.00 176.83 176.02 2x4o s GLN 89 N -4.56 0.48 0.38 4.77 -2.07 -1.26 -5.13 119.66 112.26 2x4o s GLN 89 Ca -0.05 -0.56 -0.27 0.00 -1.82 0.00 0.00 55.36 52.66 2x4o s GLN 89 Cb 0.15 0.19 -0.11 0.00 -1.09 0.00 0.00 33.01 32.15 2x4o s GLN 89 CO 0.52 -0.11 1.36 -2.30 -1.32 0.00 0.00 175.29 173.44 2x4o n PRO 90 N 1.26 2.28 -4.03 9.60 -0.02 -1.26 -4.92 135.00 137.91 2x4o n PRO 90 Ca -0.22 0.80 -0.35 0.00 -2.02 0.00 0.00 63.50 61.71 2x4o n PRO 90 Cb 0.56 -2.47 -0.12 0.00 -0.02 0.00 0.00 33.50 31.45 2x4o n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 2x4o s LYS 91 N -2.06 3.70 -0.26 -0.52 2.20 0.48 -4.94 119.74 118.33 2x4o s LYS 91 Ca 0.56 -0.48 -0.07 0.00 -0.36 0.00 0.00 55.97 55.62 2x4o s LYS 91 Cb -0.52 -3.14 -0.02 0.00 -1.51 0.00 0.00 37.83 32.64 2x4o s LYS 91 CO 0.62 0.04 0.07 0.42 -0.36 0.00 0.00 175.35 176.14 2x4o s ILE 92 N 0.95 4.19 -0.26 5.43 1.01 -1.26 -0.48 121.20 130.78 2x4o s ILE 92 Ca 0.02 -0.33 -0.04 0.00 0.00 0.00 0.00 60.65 60.30 2x4o s ILE 92 Cb -0.14 -3.02 0.02 0.00 0.01 0.00 0.00 42.46 39.33 2x4o s ILE 92 CO 0.02 0.26 -0.01 -0.69 0.00 0.00 0.00 174.94 174.53 2x4o s VAL 93 N 1.58 3.32 0.39 2.92 1.01 0.44 -4.95 120.40 125.11 2x4o s VAL 93 Ca 0.05 -0.85 -0.25 0.00 0.00 0.00 0.00 61.98 60.93 2x4o s VAL 93 Cb -0.16 -2.68 -0.09 0.00 0.00 0.00 0.00 36.38 33.46 2x4o s VAL 93 CO 0.03 0.18 1.10 -0.54 0.00 0.00 0.00 175.10 175.86 2x4o s LYS 94 N 1.40 4.15 -0.11 2.72 1.02 -1.26 -0.42 119.74 127.23 2x4o s LYS 94 Ca 0.02 1.65 -0.30 0.00 0.02 0.00 0.00 55.97 57.36 2x4o s LYS 94 Cb -0.17 -2.63 -0.02 0.00 -0.52 0.00 0.00 37.83 34.49 2x4o s LYS 94 CO -0.02 -0.19 1.14 -0.46 -0.92 0.00 0.00 175.35 174.91 2x4o s TRP 95 N -1.53 3.22 -0.50 3.18 -0.00 0.34 -4.90 118.94 118.76 2x4o s TRP 95 Ca 0.57 1.30 -0.16 0.00 -0.00 0.00 0.00 56.10 57.81 2x4o s TRP 95 Cb -0.26 -3.36 0.09 0.00 -0.00 0.00 0.00 33.47 29.94 2x4o s TRP 95 CO 0.33 -1.02 0.45 0.34 -0.00 0.00 0.00 176.95 177.05 2x4o s ASP 96 N 1.44 6.17 0.00 5.86 -1.08 -1.26 -4.75 116.67 123.05 2x4o s ASP 96 Ca 0.52 -1.41 0.20 0.00 -0.52 0.00 0.00 52.55 51.34 2x4o s ASP 96 Cb -0.21 -2.20 1.21 0.00 -1.46 0.00 0.00 42.92 40.25 2x4o s ASP 96 CO 0.18 -0.74 1.66 -2.11 0.52 0.00 0.00 175.17 174.67 2x4o n ARG 97 N 5.34 0.80 0.00 4.34 1.85 -1.26 -3.99 116.66 123.74 2x4o n ARG 97 Ca -0.12 0.00 0.00 0.00 -1.00 0.00 0.00 57.85 56.73 2x4o n ARG 97 Cb 0.43 -1.39 0.00 0.00 -1.05 0.00 0.00 32.46 30.45 2x4o n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 2x4o n ASP 98 N -0.89 0.00 -0.30 2.89 8.00 -1.26 -4.66 116.55 120.33 2x4o n ASP 98 Ca 0.15 0.00 0.04 0.00 0.71 0.00 0.00 54.79 55.69 2x4o n ASP 98 Cb 0.07 0.00 0.03 0.00 -0.02 0.00 0.00 41.12 41.20 2x4o n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04