#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2p1b s ASN 16 N 0.00 2.36 0.05 1.69 6.03 -1.26 -0.20 114.94 123.61 2p1b s ASN 16 Ca 0.00 -0.72 0.03 0.00 -1.03 0.00 0.00 52.86 51.14 2p1b s ASN 16 Cb 0.00 -0.12 -0.03 0.00 -3.03 0.00 0.00 41.25 38.08 2p1b s ASN 16 CO 0.00 -0.01 -0.10 -0.31 -2.03 0.00 0.00 177.10 174.65 2p1b s TYR 17 N -1.47 0.85 1.06 1.54 1.51 -0.47 -4.95 117.35 115.42 2p1b s TYR 17 Ca 0.07 -0.49 -0.12 0.00 -1.01 0.00 0.00 57.07 55.52 2p1b s TYR 17 Cb -0.09 -0.50 0.20 0.00 -0.11 0.00 0.00 41.96 41.47 2p1b s TYR 17 CO 0.04 -0.04 0.92 -0.11 -1.11 0.00 0.00 175.55 175.26 2p1b n LEU 18 N 1.40 0.31 -3.64 -1.29 0.00 -1.26 -0.30 117.00 112.22 2p1b n LEU 18 Ca -0.22 0.09 -0.10 0.00 0.00 0.00 0.00 56.01 55.78 2p1b n LEU 18 Cb 0.54 -1.31 -0.07 0.00 0.00 0.00 0.00 43.42 42.59 2p1b n LEU 18 CO 0.21 -2.90 0.46 0.12 0.00 0.00 0.00 177.39 175.28 2p1b s PHE 19 N -2.47 -0.82 -0.04 1.96 5.36 -0.68 -4.31 117.98 116.98 2p1b s PHE 19 Ca 0.66 1.83 -0.30 0.00 -0.96 0.00 0.00 56.93 58.16 2p1b s PHE 19 Cb -0.23 0.40 0.08 0.00 -0.34 0.00 0.00 43.02 42.93 2p1b s PHE 19 CO 0.63 -0.40 0.71 0.20 -1.46 0.00 0.00 175.22 174.90 2p1b s GLY 20 N 0.83 -0.55 0.00 13.12 0.00 -1.26 -1.61 107.32 117.85 2p1b s GLY 20 Ca -0.03 1.30 -0.13 0.00 0.00 0.00 0.00 44.72 45.85 2p1b s GLY 20 CO -0.08 0.87 0.28 0.00 0.00 0.00 0.00 173.10 174.18 2p1b s GLU 22 N -1.68 3.41 -0.23 0.00 2.12 -1.26 -1.18 118.70 119.88 2p1b s GLU 22 Ca -0.11 -0.66 -0.09 0.00 0.36 0.00 0.00 54.97 54.47 2p1b s GLU 22 Cb -0.04 -2.74 -0.04 0.00 0.26 0.00 0.00 34.13 31.57 2p1b s GLU 22 CO 0.02 0.13 0.11 -0.51 -0.54 0.00 0.00 175.26 174.46 2p1b s LEU 23 N 0.59 3.78 0.07 2.70 1.43 0.44 -4.92 118.68 122.77 2p1b s LEU 23 Ca -0.06 -0.03 0.08 0.00 -1.03 0.00 0.00 54.13 53.08 2p1b s LEU 23 Cb -0.15 -2.01 -0.04 0.00 0.03 0.00 0.00 46.19 44.03 2p1b s LEU 23 CO 0.03 0.04 -0.17 -0.54 0.23 0.00 0.00 176.35 175.94 2p1b s LYS 24 N 1.18 1.97 0.06 1.70 1.02 -1.26 -1.28 119.74 123.13 2p1b s LYS 24 Ca 0.06 -1.06 -0.35 0.00 0.02 0.00 0.00 55.97 54.64 2p1b s LYS 24 Cb -0.14 -2.18 -0.14 0.00 -0.52 0.00 0.00 37.83 34.85 2p1b s LYS 24 CO 0.04 0.52 1.58 0.00 -0.92 0.00 0.00 175.35 176.57 2p1b n ALA 25 N 1.19 0.47 -2.17 5.17 0.00 -0.52 -2.75 120.51 121.89 2p1b n ALA 25 Ca -0.16 0.43 -0.07 0.00 0.00 0.00 0.00 53.44 53.65 2p1b n ALA 25 Cb 0.52 -2.29 -0.00 0.00 0.00 0.00 0.00 19.45 17.69 2p1b n ALA 25 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 2p1b n ASP 26 N 3.88 -2.64 -4.08 0.00 8.00 -1.26 -5.04 116.55 115.41 2p1b n ASP 26 Ca 0.19 -0.02 -0.15 0.00 0.71 0.00 0.00 54.79 55.53 2p1b n ASP 26 Cb 0.25 -1.93 -0.12 0.00 -0.02 0.00 0.00 41.12 39.29 2p1b n ASP 26 CO 0.00 0.00 0.00 -0.75 -0.39 0.00 0.00 177.20 176.06 2p1b s LYS 27 N -4.40 0.61 0.16 -1.24 2.20 -1.11 -5.14 119.74 110.82 2p1b s LYS 27 Ca 0.01 -0.74 0.08 0.00 -0.36 0.00 0.00 55.97 54.96 2p1b s LYS 27 Cb -0.00 -0.46 -0.04 0.00 -1.51 0.00 0.00 37.83 35.81 2p1b s LYS 27 CO 0.01 0.10 -0.04 -0.51 -0.36 0.00 0.00 175.35 174.55 2p1b s ASP 28 N -1.43 4.59 -0.28 1.43 1.01 -1.26 -4.58 116.67 116.16 2p1b s ASP 28 Ca -0.06 -0.43 -0.02 0.00 0.71 0.00 0.00 52.55 52.75 2p1b s ASP 28 Cb -0.09 -0.92 0.04 0.00 1.01 0.00 0.00 42.92 42.96 2p1b s ASP 28 CO 0.01 0.11 -0.02 -0.47 0.21 0.00 0.00 175.17 175.00 2p1b s TYR 29 N -1.63 3.19 -0.20 4.23 5.04 0.34 -4.93 117.35 123.38 2p1b s TYR 29 Ca 0.26 -1.76 -0.22 0.00 -2.44 0.00 0.00 57.07 52.91 2p1b s TYR 29 Cb -0.10 -2.09 -0.02 0.00 0.35 0.00 0.00 41.96 40.11 2p1b s TYR 29 CO 0.17 -0.78 0.69 -1.01 -1.34 0.00 0.00 175.55 173.29 2p1b s HIS 30 N 1.28 3.37 -0.31 4.97 3.76 -1.26 0.14 115.29 127.24 2p1b s HIS 30 Ca -0.03 1.01 0.01 0.00 -0.15 0.00 0.00 55.06 55.90 2p1b s HIS 30 Cb -0.19 -2.87 0.07 0.00 1.11 0.00 0.00 32.58 30.70 2p1b s HIS 30 CO -0.02 -0.23 -0.00 0.12 -0.85 0.00 0.00 174.74 173.76 2p1b s PHE 31 N 2.11 3.44 0.01 1.40 5.36 0.67 -5.01 117.98 125.96 2p1b s PHE 31 Ca 0.31 -2.41 -0.03 0.00 -0.96 0.00 0.00 56.93 53.84 2p1b s PHE 31 Cb -0.16 -2.39 -0.01 0.00 -0.34 0.00 0.00 43.02 40.12 2p1b s PHE 31 CO 0.10 -0.89 0.05 -1.59 -1.46 0.00 0.00 175.22 171.43 2p1b s LYS 32 N 1.09 0.39 -0.08 10.12 -2.85 -1.26 -0.75 119.74 126.41 2p1b s LYS 32 Ca -0.01 -0.52 0.04 0.00 -1.00 0.00 0.00 55.97 54.48 2p1b s LYS 32 Cb -0.20 0.15 0.00 0.00 -2.06 0.00 0.00 37.83 35.73 2p1b s LYS 32 CO -0.05 -0.08 -0.19 0.08 0.10 0.00 0.00 175.35 175.21 2p1b s VAL 33 N -1.46 1.64 -0.52 1.79 1.01 -1.26 -5.08 120.40 116.52 2p1b s VAL 33 Ca -0.15 -0.79 0.04 0.00 0.00 0.00 0.00 61.98 61.08 2p1b s VAL 33 Cb -0.09 -1.43 0.17 0.00 0.00 0.00 0.00 36.38 35.03 2p1b s VAL 33 CO 0.00 0.47 0.39 1.51 0.00 0.00 0.00 175.10 177.47 2p1b s ASP 34 N 0.36 2.82 0.00 3.32 -4.77 -1.26 -5.08 116.67 112.06 2p1b s ASP 34 Ca -0.14 -3.35 0.00 0.00 -3.30 0.00 0.00 52.55 45.77 2p1b s ASP 34 Cb -0.16 -0.91 0.00 0.00 -1.09 0.00 0.00 42.92 40.76 2p1b s ASP 34 CO 0.06 -0.14 0.00 -0.62 0.70 0.00 0.00 175.17 175.16 2p1b n GLU 39 N 2.54 0.00 -0.72 2.11 -0.58 -1.26 -5.34 120.64 117.39 2p1b n GLU 39 Ca 0.25 0.00 -0.25 0.00 -0.42 0.00 0.00 57.16 56.74 2p1b n GLU 39 Cb 0.42 0.00 0.02 0.00 -0.57 0.00 0.00 31.44 31.32 2p1b n GLU 39 CO 0.00 0.00 0.00 0.72 -0.48 0.00 0.00 177.13 177.37 2p1b n HIS 40 N -0.09 -3.32 -3.81 -0.32 8.25 -1.26 -4.86 115.22 109.82 2p1b n HIS 40 Ca 0.00 0.03 -0.12 0.00 -0.26 0.00 0.00 57.72 57.37 2p1b n HIS 40 Cb 0.00 -1.01 -0.11 0.00 1.12 0.00 0.00 29.99 29.99 2p1b n HIS 40 CO 0.00 0.00 0.00 -1.14 0.64 0.00 0.00 176.34 175.84 2p1b s GLN 41 N -1.25 0.36 -0.29 -0.41 2.00 -0.21 -4.47 119.66 115.39 2p1b s GLN 41 Ca 0.30 0.07 -0.00 0.00 -2.00 0.00 0.00 55.36 53.72 2p1b s GLN 41 Cb -0.16 0.16 0.05 0.00 0.80 0.00 0.00 33.01 33.86 2p1b s GLN 41 CO 0.55 -0.07 -0.03 -1.17 -0.50 0.00 0.00 175.29 174.07 2p1b s LEU 42 N -0.42 3.80 -0.30 3.68 2.96 -0.82 0.12 118.68 127.70 2p1b s LEU 42 Ca -0.05 -1.32 -0.17 0.00 -0.22 0.00 0.00 54.13 52.36 2p1b s LEU 42 Cb -0.03 -1.67 -0.02 0.00 0.50 0.00 0.00 46.19 44.97 2p1b s LEU 42 CO 0.01 -0.25 0.49 -0.55 -1.32 0.00 0.00 176.35 174.73 2p1b s SER 43 N 1.22 6.35 -0.21 3.68 0.15 0.59 0.12 113.70 125.60 2p1b s SER 43 Ca -0.06 0.23 -0.18 0.00 0.70 0.00 0.00 55.95 56.65 2p1b s SER 43 Cb -0.20 -2.26 -0.03 0.00 -1.71 0.00 0.00 66.02 61.82 2p1b s SER 43 CO -0.02 -0.35 0.48 -0.76 1.20 0.00 0.00 173.24 173.78 2p1b s LEU 44 N 2.31 4.14 0.00 3.45 1.43 1.16 0.43 118.68 131.59 2p1b s LEU 44 Ca 0.19 0.60 0.00 0.00 -1.03 0.00 0.00 54.13 53.89 2p1b s LEU 44 Cb -0.16 -2.64 0.00 0.00 0.03 0.00 0.00 46.19 43.43 2p1b s LEU 44 CO 0.11 -0.16 0.00 0.54 0.23 0.00 0.00 176.35 177.07 2p1b n ARG 45 N 4.77 0.00 -4.07 1.70 5.12 0.16 -0.54 116.66 123.79 2p1b n ARG 45 Ca -0.06 0.00 -0.24 0.00 -1.93 0.00 0.00 57.85 55.62 2p1b n ARG 45 Cb 0.51 -0.01 -0.04 0.00 -1.16 0.00 0.00 32.46 31.76 2p1b n ARG 45 CO 0.00 0.00 0.00 0.95 -1.93 0.00 0.00 177.63 176.65 2p1b s THR 46 N 0.00 4.63 -0.21 0.55 -4.23 -1.18 0.51 115.64 115.72 2p1b s THR 46 Ca 0.00 -1.18 -0.01 0.00 -1.18 0.00 0.00 61.69 59.32 2p1b s THR 46 Cb 0.00 -3.44 0.06 0.00 1.34 0.00 0.00 72.50 70.45 2p1b s THR 46 CO 0.00 -0.24 -0.01 -0.69 -0.54 0.00 0.00 174.62 173.15 2p1b s VAL 47 N -1.94 0.95 -0.02 2.29 1.01 0.09 -1.18 120.40 121.60 2p1b s VAL 47 Ca 0.32 -0.81 0.05 0.00 0.00 0.00 0.00 61.98 61.54 2p1b s VAL 47 Cb -0.09 -1.34 -0.01 0.00 0.00 0.00 0.00 36.38 34.94 2p1b s VAL 47 CO 0.25 -0.13 -0.16 -0.44 0.00 0.00 0.00 175.10 174.62 2p1b s SER 48 N 1.66 1.89 0.49 3.32 0.01 0.34 -1.22 113.70 120.20 2p1b s SER 48 Ca -0.03 -0.30 -0.21 0.00 1.31 0.00 0.00 55.95 56.73 2p1b s SER 48 Cb -0.18 -0.30 -0.08 0.00 0.21 0.00 0.00 66.02 65.68 2p1b s SER 48 CO -0.07 0.18 1.08 -0.76 0.41 0.00 0.00 173.24 174.08 2p1b s LEU 49 N -0.24 3.87 0.92 2.44 1.43 -0.82 0.19 118.68 126.46 2p1b s LEU 49 Ca 0.03 2.07 -0.14 0.00 -1.03 0.00 0.00 54.13 55.05 2p1b s LEU 49 Cb -0.08 -4.49 0.16 0.00 0.03 0.00 0.00 46.19 41.82 2p1b s LEU 49 CO 0.00 -0.90 1.24 -0.83 0.23 0.00 0.00 176.35 176.09 2p1b s GLY 50 N -1.79 1.68 0.32 -3.19 0.00 0.70 -4.76 107.32 100.29 2p1b s GLY 50 Ca 0.68 -0.93 0.05 0.00 0.00 0.00 0.00 44.72 44.51 2p1b s GLY 50 CO 0.25 -0.27 1.80 0.00 0.00 0.00 0.00 173.10 174.88 2p1b h ALA 51 N -1.49 1.26 -0.01 3.20 0.00 -1.96 -3.14 119.26 117.12 2p1b h ALA 51 Ca -0.46 -0.28 0.00 0.00 0.00 0.00 0.00 54.91 54.17 2p1b h ALA 51 Cb 1.28 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.95 2p1b h ALA 51 CO 0.50 0.49 -0.62 0.41 0.00 0.00 0.00 179.25 180.02 2p1b n GLY 52 N -0.60 -0.46 3.41 0.00 0.00 -1.26 -4.99 105.19 101.29 2p1b n GLY 52 Ca 0.00 -0.58 -0.38 0.00 0.00 0.00 0.00 46.02 45.06 2p1b n GLY 52 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2p1b n ALA 53 N -0.67 -1.70 -2.23 4.61 0.00 -1.19 -4.86 120.51 114.47 2p1b n ALA 53 Ca 0.08 -0.10 -0.32 0.00 0.00 0.00 0.00 53.44 53.10 2p1b n ALA 53 Cb 0.40 -1.74 -0.06 0.00 0.00 0.00 0.00 19.45 18.06 2p1b n ALA 53 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 2p1b s LYS 54 N -2.04 3.93 0.00 0.00 1.02 -1.26 -4.93 119.74 116.46 2p1b s LYS 54 Ca 0.65 0.54 -0.03 0.00 0.02 0.00 0.00 55.97 57.15 2p1b s LYS 54 Cb -0.42 -2.50 -0.11 0.00 -0.52 0.00 0.00 37.83 34.27 2p1b s LYS 54 CO 0.58 0.21 2.15 -3.47 -0.92 0.00 0.00 175.35 173.90 2p1b n ASP 55 N -0.29 3.59 -4.89 2.83 2.03 -1.26 -4.71 116.55 113.85 2p1b n ASP 55 Ca 0.03 -2.09 -0.23 0.00 0.52 0.00 0.00 54.79 53.02 2p1b n ASP 55 Cb 0.53 -0.89 -0.02 0.00 -0.72 0.00 0.00 41.12 40.02 2p1b n ASP 55 CO 0.00 0.00 0.00 -1.83 -1.92 0.00 0.00 177.20 173.45 2p1b s GLU 56 N 1.26 2.41 0.14 -0.67 -1.05 -1.26 -4.81 118.70 114.72 2p1b s GLU 56 Ca 0.28 -1.71 -0.31 0.00 -0.15 0.00 0.00 54.97 53.08 2p1b s GLU 56 Cb 0.14 -2.29 -0.08 0.00 -0.44 0.00 0.00 34.13 31.46 2p1b s GLU 56 CO 0.00 -0.37 1.37 -1.17 0.95 0.00 0.00 175.26 176.04 2p1b s LEU 57 N -4.20 4.38 -0.16 1.83 2.96 -1.26 -4.50 118.68 117.73 2p1b s LEU 57 Ca 0.45 2.35 0.01 0.00 -0.22 0.00 0.00 54.13 56.71 2p1b s LEU 57 Cb -0.03 -3.59 0.02 0.00 0.50 0.00 0.00 46.19 43.09 2p1b s LEU 57 CO 0.26 -0.62 -0.17 -1.00 -1.32 0.00 0.00 176.35 173.50 2p1b s HIS 58 N 0.83 2.46 -0.13 5.38 3.76 -0.14 -3.98 115.29 123.48 2p1b s HIS 58 Ca 0.62 -1.42 0.01 0.00 -0.15 0.00 0.00 55.06 54.12 2p1b s HIS 58 Cb -0.37 -1.75 -0.01 0.00 1.11 0.00 0.00 32.58 31.56 2p1b s HIS 58 CO 0.32 -0.74 -0.16 0.42 -0.85 0.00 0.00 174.74 173.74 2p1b s ILE 59 N 1.39 2.78 -0.23 0.60 1.01 -0.92 0.14 121.20 125.97 2p1b s ILE 59 Ca 0.05 -0.75 -0.08 0.00 0.00 0.00 0.00 60.65 59.87 2p1b s ILE 59 Cb -0.13 -2.15 -0.04 0.00 0.01 0.00 0.00 42.46 40.16 2p1b s ILE 59 CO -0.12 0.53 0.08 -0.69 0.00 0.00 0.00 174.94 174.74 2p1b s VAL 60 N 0.42 4.59 0.03 2.92 1.01 0.22 -0.46 120.40 129.13 2p1b s VAL 60 Ca -0.12 -0.09 0.01 0.00 0.00 0.00 0.00 61.98 61.78 2p1b s VAL 60 Cb -0.16 -3.12 -0.04 0.00 0.00 0.00 0.00 36.38 33.05 2p1b s VAL 60 CO 0.06 0.37 0.08 -0.70 0.00 0.00 0.00 175.10 174.91 2p1b s GLU 61 N 1.19 3.01 -0.02 2.72 2.12 0.20 -0.81 118.70 127.10 2p1b s GLU 61 Ca 0.05 -0.56 0.05 0.00 0.36 0.00 0.00 54.97 54.87 2p1b s GLU 61 Cb -0.14 -2.81 -0.01 0.00 0.26 0.00 0.00 34.13 31.42 2p1b s GLU 61 CO 0.04 0.62 -0.17 0.00 -0.54 0.00 0.00 175.26 175.20 2p1b s ALA 62 N -1.27 1.49 -0.22 6.30 0.00 0.17 -1.22 121.76 127.01 2p1b s ALA 62 Ca 0.25 -0.73 0.02 0.00 0.00 0.00 0.00 51.96 51.50 2p1b s ALA 62 Cb -0.12 -0.42 0.04 0.00 0.00 0.00 0.00 23.12 22.62 2p1b s ALA 62 CO 0.17 0.33 -0.13 -2.00 0.00 0.00 0.00 175.76 174.14 2p1b s GLU 63 N -0.25 2.31 0.03 0.00 2.12 0.38 -1.00 118.70 122.29 2p1b s GLU 63 Ca 0.03 -1.04 -0.22 0.00 0.36 0.00 0.00 54.97 54.10 2p1b s GLU 63 Cb -0.08 -2.64 0.05 0.00 0.26 0.00 0.00 34.13 31.72 2p1b s GLU 63 CO 0.00 -0.44 0.50 0.00 -0.54 0.00 0.00 175.26 174.79 2p1b s ALA 64 N 1.26 -1.28 0.56 6.30 0.00 -1.03 0.21 121.76 127.78 2p1b s ALA 64 Ca -0.03 0.62 -0.18 0.00 0.00 0.00 0.00 51.96 52.37 2p1b s ALA 64 Cb -0.17 0.29 -0.05 0.00 0.00 0.00 0.00 23.12 23.19 2p1b s ALA 64 CO -0.08 -0.45 1.09 0.00 0.00 0.00 0.00 175.76 176.32 2p1b s MET 65 N -2.17 3.35 0.00 0.00 0.23 -1.26 -2.30 119.30 117.15 2p1b s MET 65 Ca -0.07 1.45 0.00 0.00 -1.03 0.00 0.00 55.69 56.04 2p1b s MET 65 Cb -0.01 -2.02 0.00 0.00 -1.53 0.00 0.00 34.83 31.27 2p1b s MET 65 CO 0.00 -0.82 0.00 0.27 -2.03 0.00 0.00 175.02 172.45 2p1b n ASN 66 N -1.55 0.00 0.23 -1.18 0.23 -0.17 -4.89 115.26 107.94 2p1b n ASN 66 Ca 0.10 -0.76 -0.11 0.00 -0.53 0.00 0.00 54.58 53.29 2p1b n ASN 66 Cb 0.52 0.00 -0.05 0.00 -2.08 0.00 0.00 39.78 38.16 2p1b n ASN 66 CO 0.00 0.00 0.00 0.22 -0.93 0.00 0.00 177.26 176.55 2p1b h TYR 67 N -0.24 -0.72 0.00 -2.53 3.20 -1.98 -3.16 116.97 111.54 2p1b h TYR 67 Ca 0.00 -0.01 -0.01 0.00 3.14 0.00 0.00 58.73 61.85 2p1b h TYR 67 Cb 0.00 0.26 -0.00 0.00 1.54 0.00 0.00 36.73 38.53 2p1b h TYR 67 CO 0.00 -0.40 0.39 0.39 -1.64 0.00 0.00 178.16 176.90 2p1b n GLU 68 N -4.00 0.12 0.00 1.82 4.71 -1.26 -4.69 120.64 117.33 2p1b n GLU 68 Ca -0.08 -0.06 0.00 0.00 -0.01 0.00 0.00 57.16 57.01 2p1b n GLU 68 Cb 0.27 -1.52 0.00 0.00 -1.01 0.00 0.00 31.44 29.18 2p1b n GLU 68 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 2p1b n GLY 69 N 2.85 0.00 3.80 0.62 0.00 -1.19 -4.92 105.19 106.35 2p1b n GLY 69 Ca 0.02 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.68 2p1b n GLY 69 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2p1b s SER 70 N 0.00 7.15 0.87 1.61 1.04 -1.26 -4.63 113.70 118.47 2p1b s SER 70 Ca 0.00 1.52 -0.10 0.00 0.48 0.00 0.00 55.95 57.85 2p1b s SER 70 Cb 0.00 -2.46 0.12 0.00 0.10 0.00 0.00 66.02 63.78 2p1b s SER 70 CO 0.00 0.04 1.12 -2.16 0.98 0.00 0.00 173.24 173.22 2p1b s PRO 71 N -1.89 1.39 0.25 4.02 0.04 -1.26 -1.00 135.00 136.56 2p1b s PRO 71 Ca 0.43 1.37 -0.21 0.00 0.04 0.00 0.00 61.00 62.64 2p1b s PRO 71 Cb -0.18 -1.78 0.03 0.00 0.04 0.00 0.00 34.50 32.61 2p1b s PRO 71 CO 0.22 -2.31 0.68 0.96 0.04 0.00 0.00 177.00 176.58 2p1b s ILE 72 N -2.74 0.00 -0.09 0.56 -4.36 -0.97 -4.76 121.20 108.83 2p1b s ILE 72 Ca 0.65 -0.81 0.02 0.00 -0.26 0.00 0.00 60.65 60.25 2p1b s ILE 72 Cb -0.21 -1.79 -0.02 0.00 1.25 0.00 0.00 42.46 41.69 2p1b s ILE 72 CO 0.57 -0.01 -0.16 -0.54 0.24 0.00 0.00 174.94 175.05 2p1b s LYS 73 N -3.89 2.98 0.19 0.37 1.02 -1.26 -2.47 119.74 116.68 2p1b s LYS 73 Ca 0.09 -0.73 0.09 0.00 0.02 0.00 0.00 55.97 55.44 2p1b s LYS 73 Cb -0.05 -2.47 -0.04 0.00 -0.52 0.00 0.00 37.83 34.75 2p1b s LYS 73 CO 0.03 0.37 -0.18 0.08 -0.92 0.00 0.00 175.35 174.72 2p1b s VAL 74 N -0.06 1.91 -0.32 3.17 1.01 -0.17 -4.93 120.40 121.01 2p1b s VAL 74 Ca -0.03 -2.06 -0.11 0.00 0.00 0.00 0.00 61.98 59.77 2p1b s VAL 74 Cb -0.14 -1.97 -0.02 0.00 0.00 0.00 0.00 36.38 34.25 2p1b s VAL 74 CO 0.04 -0.39 0.20 -0.89 0.00 0.00 0.00 175.10 174.06 2p1b s THR 75 N -2.33 5.08 -0.11 3.92 2.01 -1.26 -0.65 115.64 122.30 2p1b s THR 75 Ca 0.19 -0.20 -0.19 0.00 0.31 0.00 0.00 61.69 61.81 2p1b s THR 75 Cb -0.04 -3.56 -0.27 0.00 0.01 0.00 0.00 72.50 68.63 2p1b s THR 75 CO 0.08 0.07 0.60 -0.07 -0.69 0.00 0.00 174.62 174.61 2p1b h LEU 76 N 8.42 0.32 -7.07 4.42 3.38 -1.33 -3.49 115.31 119.96 2p1b h LEU 76 Ca -0.32 -0.85 -0.05 0.00 0.09 0.00 0.00 57.88 56.74 2p1b h LEU 76 Cb 1.16 -0.10 -0.17 0.00 0.09 0.00 0.00 40.66 41.64 2p1b h LEU 76 CO 0.61 1.50 0.14 0.00 0.09 0.00 0.00 178.44 180.78 2p1b s ALA 77 N -2.43 -1.59 -0.22 1.53 0.00 -1.24 -5.00 121.76 112.81 2p1b s ALA 77 Ca -0.20 0.92 0.02 0.00 0.00 0.00 0.00 51.96 52.70 2p1b s ALA 77 Cb 0.03 0.30 0.04 0.00 0.00 0.00 0.00 23.12 23.49 2p1b s ALA 77 CO 0.75 -0.49 -0.15 0.99 0.00 0.00 0.00 175.76 176.87 2p1b s THR 78 N -2.08 2.03 0.40 0.00 2.01 -1.26 -0.61 115.64 116.13 2p1b s THR 78 Ca -0.07 -1.25 0.07 0.00 0.31 0.00 0.00 61.69 60.76 2p1b s THR 78 Cb -0.01 -2.01 -0.07 0.00 0.01 0.00 0.00 72.50 70.43 2p1b s THR 78 CO 0.02 0.23 0.08 -0.76 -0.69 0.00 0.00 174.62 173.50 2p1b s LEU 79 N 1.23 2.98 -0.30 4.42 1.43 0.37 -4.93 118.68 123.87 2p1b s LEU 79 Ca -0.02 -1.21 -0.13 0.00 -1.03 0.00 0.00 54.13 51.74 2p1b s LEU 79 Cb -0.17 -1.17 0.17 0.00 0.03 0.00 0.00 46.19 45.06 2p1b s LEU 79 CO -0.09 -0.46 0.99 -0.75 0.23 0.00 0.00 176.35 176.28 2p1b s LYS 80 N -3.79 0.26 0.30 1.70 2.20 -1.09 -0.96 119.74 118.36 2p1b s LYS 80 Ca 0.37 0.54 0.10 0.00 -0.36 0.00 0.00 55.97 56.63 2p1b s LYS 80 Cb 0.06 0.32 0.94 0.00 -1.51 0.00 0.00 37.83 37.64 2p1b s LYS 80 CO 0.20 -0.20 1.41 -0.12 -0.36 0.00 0.00 175.35 176.29 2p1b n MET 81 N 5.23 -0.06 -0.14 4.03 0.00 -1.26 0.40 117.12 125.31 2p1b n MET 81 Ca -0.07 1.30 0.09 0.00 -0.00 0.00 0.00 57.70 59.01 2p1b n MET 81 Cb 0.53 -2.18 0.28 0.00 0.00 0.00 0.00 33.22 31.84 2p1b n MET 81 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 175.97 174.84 2p1b n SER 82 N -5.18 2.00 0.03 6.12 3.41 -1.26 -4.40 113.62 114.33 2p1b n SER 82 Ca 0.27 -1.86 0.00 0.00 -0.26 0.00 0.00 58.87 57.03 2p1b n SER 82 Cb 0.91 -0.19 0.00 0.00 -0.26 0.00 0.00 64.21 64.68 2p1b n SER 82 CO 0.00 0.00 0.00 0.52 -0.16 0.00 0.00 175.04 175.40 2p1b n VAL 83 N 0.56 0.16 -3.18 -3.33 0.31 0.94 -5.05 118.33 108.75 2p1b n VAL 83 Ca 0.15 0.05 -0.05 0.00 -0.01 0.00 0.00 64.34 64.49 2p1b n VAL 83 Cb 0.35 -1.00 -0.02 0.00 -0.91 0.00 0.00 33.84 32.26 2p1b n VAL 83 CO 0.00 0.00 0.00 -1.58 -1.32 0.00 0.00 176.83 173.93 2p1b s GLN 84 N -2.00 0.83 0.24 5.55 0.74 0.16 -5.00 119.66 120.18 2p1b s GLN 84 Ca 0.00 -0.60 -0.03 0.00 0.05 0.00 0.00 55.36 54.78 2p1b s GLN 84 Cb 0.00 -0.17 0.27 0.00 1.10 0.00 0.00 33.01 34.21 2p1b s GLN 84 CO 0.00 -1.22 1.69 -1.35 -0.55 0.00 0.00 175.29 173.86 2p1b h PRO 85 N 6.63 0.76 -5.84 1.67 0.11 -1.77 -2.90 132.00 130.67 2p1b h PRO 85 Ca 0.06 -0.26 -0.59 0.00 0.11 0.00 0.00 66.00 65.33 2p1b h PRO 85 Cb 1.13 -0.06 -0.30 0.00 0.11 0.00 0.00 31.00 31.88 2p1b h PRO 85 CO 0.12 0.85 -0.85 0.99 -0.21 0.00 0.00 178.00 178.90 2p1b s THR 86 N -4.76 1.55 -0.08 -1.15 2.01 -1.26 -1.95 115.64 110.00 2p1b s THR 86 Ca -0.09 -0.83 0.03 0.00 0.31 0.00 0.00 61.69 61.11 2p1b s THR 86 Cb 0.14 -1.30 0.01 0.00 0.01 0.00 0.00 72.50 71.36 2p1b s THR 86 CO 0.82 0.44 -0.17 -0.69 -0.69 0.00 0.00 174.62 174.33 2p1b s VAL 87 N -0.39 1.51 -0.22 3.82 1.01 -0.36 -5.00 120.40 120.78 2p1b s VAL 87 Ca 0.06 -0.70 -0.08 0.00 0.00 0.00 0.00 61.98 61.26 2p1b s VAL 87 Cb -0.08 -1.34 -0.04 0.00 0.00 0.00 0.00 36.38 34.92 2p1b s VAL 87 CO -0.00 0.44 0.08 -0.55 0.00 0.00 0.00 175.10 175.07 2p1b s SER 88 N 0.53 5.52 0.18 3.32 0.15 -1.26 -0.73 113.70 121.41 2p1b s SER 88 Ca -0.16 -0.02 0.19 0.00 0.70 0.00 0.00 55.95 56.65 2p1b s SER 88 Cb -0.17 -1.97 -0.02 0.00 -1.71 0.00 0.00 66.02 62.15 2p1b s SER 88 CO 0.06 0.08 1.07 -0.07 1.20 0.00 0.00 173.24 175.58 2p1b h LEU 89 N 7.38 0.00 0.00 3.45 3.38 -0.17 -3.49 115.31 125.87 2p1b h LEU 89 Ca -0.37 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.60 2p1b h LEU 89 Cb 1.17 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.92 2p1b h LEU 89 CO 0.64 0.35 0.00 0.61 0.09 0.00 0.00 178.44 180.13 2p1b n GLY 90 N 1.28 0.69 0.00 0.83 0.00 -1.25 -4.36 105.19 102.37 2p1b n GLY 90 Ca -0.04 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.98 2p1b n GLY 90 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2p1b n GLY 91 N -2.62 0.70 3.60 -0.02 0.00 -0.96 -5.03 105.19 100.86 2p1b n GLY 91 Ca 0.00 -0.50 -0.43 0.00 0.00 0.00 0.00 46.02 45.09 2p1b n GLY 91 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 2p1b s PHE 92 N -1.08 3.04 -0.04 1.61 5.99 0.30 -4.69 117.98 123.10 2p1b s PHE 92 Ca 0.00 0.70 0.01 0.00 0.00 0.00 0.00 56.93 57.64 2p1b s PHE 92 Cb 0.00 -3.73 -0.03 0.00 0.00 0.00 0.00 43.02 39.26 2p1b s PHE 92 CO 0.00 -0.89 -0.06 -1.83 -0.00 0.00 0.00 175.22 172.45 2p1b s GLU 93 N 3.55 2.71 -0.00 10.12 -1.05 -1.24 0.37 118.70 133.16 2p1b s GLU 93 Ca 0.38 -0.60 0.02 0.00 -0.15 0.00 0.00 54.97 54.62 2p1b s GLU 93 Cb -0.11 -2.59 -0.00 0.00 -0.44 0.00 0.00 34.13 30.98 2p1b s GLU 93 CO 0.20 0.65 -0.05 0.42 0.95 0.00 0.00 175.26 177.42 2p1b s ILE 94 N -0.90 0.43 -0.09 1.83 1.01 0.12 -4.93 121.20 118.68 2p1b s ILE 94 Ca 0.15 -0.23 -0.30 0.00 0.00 0.00 0.00 60.65 60.27 2p1b s ILE 94 Cb -0.11 -0.37 -0.02 0.00 0.01 0.00 0.00 42.46 41.97 2p1b s ILE 94 CO 0.04 0.12 1.01 -0.89 0.00 0.00 0.00 174.94 175.23 2p1b s THR 95 N -0.12 4.78 0.74 2.92 2.01 -1.26 -1.95 115.64 122.76 2p1b s THR 95 Ca 0.02 2.03 -0.15 0.00 0.31 0.00 0.00 61.69 63.90 2p1b s THR 95 Cb -0.02 -4.31 0.03 0.00 0.01 0.00 0.00 72.50 68.21 2p1b s THR 95 CO -0.00 0.03 1.13 -2.65 -0.69 0.00 0.00 174.62 172.44 2p1b n PRO 96 N 4.85 0.52 -2.52 4.92 -0.02 -1.26 -4.61 135.00 136.88 2p1b n PRO 96 Ca 0.08 0.24 -0.32 0.00 -2.02 0.00 0.00 63.50 61.49 2p1b n PRO 96 Cb 0.49 -2.38 -0.03 0.00 -0.02 0.00 0.00 33.50 31.56 2p1b n PRO 96 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 2p1b s PRO 97 N -3.65 3.91 -0.01 0.52 0.04 -1.26 -5.01 135.00 129.53 2p1b s PRO 97 Ca 0.75 0.83 -0.03 0.00 0.04 0.00 0.00 61.00 62.60 2p1b s PRO 97 Cb -0.33 -2.20 0.00 0.00 0.04 0.00 0.00 34.50 32.01 2p1b s PRO 97 CO 0.48 -0.21 0.06 0.54 0.04 0.00 0.00 177.00 177.91 2p1b s VAL 98 N -2.56 0.03 -0.13 -0.36 0.11 0.07 -4.51 120.40 113.06 2p1b s VAL 98 Ca 0.57 -0.27 0.02 0.00 -2.93 0.00 0.00 61.98 59.37 2p1b s VAL 98 Cb -0.10 -0.18 0.00 0.00 -1.53 0.00 0.00 36.38 34.57 2p1b s VAL 98 CO 0.31 -0.15 -0.20 -0.69 -3.33 0.00 0.00 175.10 171.05 2p1b s VAL 99 N -0.44 2.31 -0.14 2.04 1.01 0.13 -0.24 120.40 125.07 2p1b s VAL 99 Ca -0.05 -0.91 -0.04 0.00 0.00 0.00 0.00 61.98 60.98 2p1b s VAL 99 Cb -0.03 -1.93 -0.03 0.00 0.00 0.00 0.00 36.38 34.38 2p1b s VAL 99 CO 0.00 0.54 0.00 -0.76 0.00 0.00 0.00 175.10 174.89 2p1b s LEU 100 N 0.62 3.52 0.17 3.92 1.43 0.12 0.14 118.68 128.61 2p1b s LEU 100 Ca -0.11 0.02 -0.18 0.00 -1.03 0.00 0.00 54.13 52.83 2p1b s LEU 100 Cb -0.16 -1.85 0.04 0.00 0.03 0.00 0.00 46.19 44.24 2p1b s LEU 100 CO 0.03 0.23 0.51 0.00 0.23 0.00 0.00 176.35 177.34 2p1b s ARG 101 N -0.00 1.30 -0.15 1.70 1.70 -0.36 0.13 118.95 123.26 2p1b s ARG 101 Ca 0.03 -0.78 -0.17 0.00 -0.47 0.00 0.00 55.73 54.35 2p1b s ARG 101 Cb -0.13 0.52 -0.04 0.00 -0.57 0.00 0.00 34.95 34.73 2p1b s ARG 101 CO 0.02 -0.54 0.42 -0.51 -1.08 0.00 0.00 175.30 173.60 2p1b s LEU 102 N -2.84 4.24 0.25 -1.89 1.02 -1.26 0.58 118.68 118.78 2p1b s LEU 102 Ca 0.07 0.68 0.22 0.00 0.02 0.00 0.00 54.13 55.11 2p1b s LEU 102 Cb -0.00 -2.58 0.07 0.00 0.02 0.00 0.00 46.19 43.70 2p1b s LEU 102 CO -0.06 0.01 1.18 0.50 0.02 0.00 0.00 176.35 177.99 2p1b h LYS 103 N 6.84 0.00 -1.62 1.70 3.64 -1.11 -3.45 116.57 122.57 2p1b h LYS 103 Ca -0.40 0.00 0.06 0.00 -1.27 0.00 0.00 60.65 59.04 2p1b h LYS 103 Cb 1.17 0.00 -0.26 0.00 -0.41 0.00 0.00 32.23 32.73 2p1b h LYS 103 CO 0.75 0.06 0.43 0.00 -2.27 0.00 0.00 179.45 178.42 2p1b n GLY 105 N 2.41 3.66 0.22 0.00 0.00 -1.26 -2.18 105.19 108.05 2p1b n GLY 105 Ca -0.13 -1.34 -0.09 0.00 0.00 0.00 0.00 46.02 44.46 2p1b n GLY 105 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 2p1b h SER 106 N 0.00 -0.56 -3.76 1.61 4.64 -1.93 -3.39 113.55 110.15 2p1b h SER 106 Ca 0.00 0.11 0.00 0.00 -0.47 0.00 0.00 61.79 61.43 2p1b h SER 106 Cb 0.00 0.27 0.00 0.00 -0.31 0.00 0.00 62.40 62.36 2p1b h SER 106 CO 0.00 -0.22 0.00 0.61 -0.87 0.00 0.00 176.83 176.35 2p1b n GLY 107 N -1.33 -1.82 3.79 -0.77 0.00 -1.26 -1.44 105.19 102.36 2p1b n GLY 107 Ca -0.02 -1.81 -0.31 0.00 0.00 0.00 0.00 46.02 43.88 2p1b n GLY 107 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2p1b s PRO 108 N 0.00 2.65 -0.12 1.61 0.04 -1.26 -3.69 135.00 134.23 2p1b s PRO 108 Ca 0.00 1.09 -0.00 0.00 0.04 0.00 0.00 61.00 62.13 2p1b s PRO 108 Cb 0.00 -1.95 0.03 0.00 0.04 0.00 0.00 34.50 32.62 2p1b s PRO 108 CO 0.00 -1.33 -0.09 0.08 0.04 0.00 0.00 177.00 175.70 2p1b s VAL 109 N -2.90 1.13 0.37 -0.36 1.01 -0.41 -0.21 120.40 119.04 2p1b s VAL 109 Ca 0.60 -0.37 -0.14 0.00 0.00 0.00 0.00 61.98 62.07 2p1b s VAL 109 Cb -0.16 -1.14 -0.08 0.00 0.00 0.00 0.00 36.38 35.00 2p1b s VAL 109 CO 0.53 0.37 0.78 -1.00 0.00 0.00 0.00 175.10 175.78 2p1b s HIS 110 N 1.66 3.41 0.02 5.22 3.76 0.51 -0.42 115.29 129.44 2p1b s HIS 110 Ca 0.05 1.20 0.01 0.00 -0.15 0.00 0.00 55.06 56.17 2p1b s HIS 110 Cb -0.13 -2.54 -0.01 0.00 1.11 0.00 0.00 32.58 31.01 2p1b s HIS 110 CO -0.09 -0.02 -0.04 0.42 -0.85 0.00 0.00 174.74 174.17 2p1b s ILE 111 N -2.17 0.23 0.21 0.60 1.01 -0.33 -0.50 121.20 120.24 2p1b s ILE 111 Ca 0.54 -0.65 -0.09 0.00 0.00 0.00 0.00 60.65 60.45 2p1b s ILE 111 Cb -0.10 -0.30 -0.01 0.00 0.01 0.00 0.00 42.46 42.06 2p1b s ILE 111 CO 0.23 -0.28 0.33 -0.94 0.00 0.00 0.00 174.94 174.29 2p1b s SER 112 N -0.98 0.01 0.00 3.58 1.04 -0.32 -1.86 113.70 115.16 2p1b s SER 112 Ca -0.09 -1.01 0.00 0.00 0.48 0.00 0.00 55.95 55.34 2p1b s SER 112 Cb -0.07 0.49 0.00 0.00 0.10 0.00 0.00 66.02 66.54 2p1b s SER 112 CO -0.00 -0.99 0.00 0.61 0.98 0.00 0.00 173.24 173.84 2p1b n GLY 113 N -0.30 -0.50 3.00 7.32 0.00 -0.63 0.39 105.19 114.47 2p1b n GLY 113 Ca -0.03 -0.70 -0.09 0.00 0.00 0.00 0.00 46.02 45.20 2p1b n GLY 113 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 2p1b s GLN 114 N -1.93 0.36 -0.46 1.61 -2.07 0.17 -1.68 119.66 115.66 2p1b s GLN 114 Ca 0.00 -0.70 -0.16 0.00 -1.82 0.00 0.00 55.36 52.68 2p1b s GLN 114 Cb 0.00 0.13 0.06 0.00 -1.09 0.00 0.00 33.01 32.11 2p1b s GLN 114 CO 0.00 -0.06 0.39 -1.58 -1.32 0.00 0.00 175.29 172.72 2p1b s HIS 115 N -1.85 3.23 -0.30 9.60 5.65 0.59 -0.30 115.29 131.91 2p1b s HIS 115 Ca -0.12 -0.80 -0.17 0.00 0.25 0.00 0.00 55.06 54.22 2p1b s HIS 115 Cb -0.07 -3.05 -0.02 0.00 -1.18 0.00 0.00 32.58 28.26 2p1b s HIS 115 CO -0.02 -0.76 0.47 -0.51 -0.65 0.00 0.00 174.74 173.26 2p1b s LEU 116 N 1.74 4.19 0.28 8.88 1.43 0.32 -1.37 118.68 134.15 2p1b s LEU 116 Ca 0.05 0.19 0.11 0.00 -1.03 0.00 0.00 54.13 53.45 2p1b s LEU 116 Cb -0.22 -2.55 -0.05 0.00 0.03 0.00 0.00 46.19 43.40 2p1b s LEU 116 CO 0.08 -0.34 -0.11 -0.69 0.23 0.00 0.00 176.35 175.52 2p1b s VAL 117 N 2.26 2.81 0.00 -1.59 1.01 0.72 -1.05 120.40 124.57 2p1b s VAL 117 Ca 0.18 -2.19 0.00 0.00 0.00 0.00 0.00 61.98 59.97 2p1b s VAL 117 Cb -0.16 -2.55 0.00 0.00 0.00 0.00 0.00 36.38 33.68 2p1b s VAL 117 CO 0.11 -0.36 0.00 0.00 0.00 0.00 0.00 175.10 174.85