#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 5.20 0.03 2.61 2.20 -1.26 -1.56 114.94 122.16 2p1b s ASN 16 Ca 0.00 -0.19 0.03 0.00 -0.94 0.00 0.00 52.86 51.76 2p1b s ASN 16 Cb 0.00 -1.28 -0.02 0.00 -2.00 0.00 0.00 41.25 37.95 2p1b s ASN 16 CO 0.00 0.12 -0.10 -0.31 -2.94 0.00 0.00 177.10 173.87 2p1b s TYR 17 N -1.58 0.84 0.33 1.54 1.51 -0.77 -4.90 117.35 114.33 2p1b s TYR 17 Ca 0.28 -0.36 -0.28 0.00 -1.01 0.00 0.00 57.07 55.70 2p1b s TYR 17 Cb -0.11 -0.50 -0.12 0.00 -0.11 0.00 0.00 41.96 41.12 2p1b s TYR 17 CO 0.21 -0.02 1.27 1.28 -1.11 0.00 0.00 175.55 177.18 2p1b n LEU 18 N 1.93 3.38 -4.19 -1.29 4.77 -1.26 -0.53 117.00 119.81 2p1b n LEU 18 Ca -0.19 1.20 -0.21 0.00 -0.03 0.00 0.00 56.01 56.78 2p1b n LEU 18 Cb 0.55 -1.46 -0.13 0.00 -2.33 0.00 0.00 43.42 40.05 2p1b n LEU 18 CO 0.22 -0.56 -0.48 0.12 -1.33 0.00 0.00 177.39 175.36 2p1b s PHE 19 N -1.03 1.39 -0.05 -1.77 5.36 0.42 -4.69 117.98 117.61 2p1b s PHE 19 Ca 0.56 -0.39 -0.29 0.00 -0.96 0.00 0.00 56.93 55.85 2p1b s PHE 19 Cb -0.58 -0.80 0.10 0.00 -0.34 0.00 0.00 43.02 41.40 2p1b s PHE 19 CO 0.61 0.07 0.86 0.20 -1.46 0.00 0.00 175.22 175.51 2p1b s GLY 20 N -1.42 -0.43 -0.14 13.12 0.00 -1.26 -2.18 107.32 115.00 2p1b s GLY 20 Ca 0.02 1.39 -0.29 0.00 0.00 0.00 0.00 44.72 45.85 2p1b s GLY 20 CO 0.02 0.70 0.73 0.00 0.00 0.00 0.00 173.10 174.55 2p1b s GLU 22 N -0.59 3.25 0.20 0.00 2.12 -1.26 -0.80 118.70 121.62 2p1b s GLU 22 Ca -0.06 -0.57 0.11 0.00 0.36 0.00 0.00 54.97 54.81 2p1b s GLU 22 Cb -0.02 -2.72 -0.04 0.00 0.26 0.00 0.00 34.13 31.60 2p1b s GLU 22 CO 0.06 0.40 -0.21 -0.51 -0.54 0.00 0.00 175.26 174.45 2p1b s LEU 23 N -0.10 2.53 -0.10 2.70 1.43 0.82 -4.93 118.68 121.05 2p1b s LEU 23 Ca 0.01 -0.84 -0.32 0.00 -1.03 0.00 0.00 54.13 51.95 2p1b s LEU 23 Cb -0.13 -1.24 0.12 0.00 0.03 0.00 0.00 46.19 44.97 2p1b s LEU 23 CO 0.03 0.11 1.05 -1.59 0.23 0.00 0.00 176.35 176.18 2p1b s LYS 24 N -2.78 0.56 -0.07 1.70 -2.85 -1.26 0.02 119.74 115.06 2p1b s LYS 24 Ca 0.22 -0.21 -0.25 0.00 -1.00 0.00 0.00 55.97 54.73 2p1b s LYS 24 Cb -0.08 0.26 -0.12 0.00 -2.06 0.00 0.00 37.83 35.83 2p1b s LYS 24 CO 0.11 -0.25 0.71 0.00 0.10 0.00 0.00 175.35 176.03 2p1b n ALA 25 N -0.17 -2.02 -1.72 0.59 0.00 -0.25 -1.86 120.51 115.08 2p1b n ALA 25 Ca -0.04 0.34 -0.11 0.00 0.00 0.00 0.00 53.44 53.63 2p1b n ALA 25 Cb 0.60 -1.07 -0.03 0.00 0.00 0.00 0.00 19.45 18.95 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 1.25 -3.97 -4.13 0.00 8.00 -1.26 -5.03 116.55 111.42 2p1b n ASP 26 Ca 0.13 0.14 -0.24 0.00 0.71 0.00 0.00 54.79 55.54 2p1b n ASP 26 Cb 0.03 -2.78 -0.15 0.00 -0.02 0.00 0.00 41.12 38.19 2p1b n ASP 26 CO 0.00 0.00 0.00 -0.54 -0.39 0.00 0.00 177.20 176.27 2p1b s LYS 27 N -3.66 1.33 -0.19 -1.24 1.02 -0.77 -5.11 119.74 111.12 2p1b s LYS 27 Ca 0.00 -0.55 0.00 0.00 0.02 0.00 0.00 55.97 55.44 2p1b s LYS 27 Cb 0.00 -1.26 0.04 0.00 -0.52 0.00 0.00 37.83 36.09 2p1b s LYS 27 CO 0.00 0.31 -0.09 -0.51 -0.92 0.00 0.00 175.35 174.15 2p1b s ASP 28 N -0.28 3.22 -0.13 2.83 1.11 -1.26 -4.52 116.67 117.64 2p1b s ASP 28 Ca 0.04 -0.82 -0.26 0.00 0.18 0.00 0.00 52.55 51.69 2p1b s ASP 28 Cb -0.07 -1.13 -0.02 0.00 1.07 0.00 0.00 42.92 42.77 2p1b s ASP 28 CO -0.00 -0.16 0.86 -0.47 1.18 0.00 0.00 175.17 176.58 2p1b s TYR 29 N 1.47 3.48 -0.39 4.23 5.04 0.46 -4.91 117.35 126.72 2p1b s TYR 29 Ca -0.01 1.36 -0.13 0.00 -2.44 0.00 0.00 57.07 55.85 2p1b s TYR 29 Cb -0.16 -3.03 0.02 0.00 0.35 0.00 0.00 41.96 39.15 2p1b s TYR 29 CO -0.08 -0.17 0.26 -1.01 -1.34 0.00 0.00 175.55 173.20 2p1b s HIS 30 N 1.85 3.24 -0.38 4.97 3.76 -1.26 -1.38 115.29 126.09 2p1b s HIS 30 Ca 0.41 -0.76 -0.16 0.00 -0.15 0.00 0.00 55.06 54.40 2p1b s HIS 30 Cb -0.17 -2.52 0.00 0.00 1.11 0.00 0.00 32.58 31.00 2p1b s HIS 30 CO 0.15 -0.61 0.40 0.12 -0.85 0.00 0.00 174.74 173.95 2p1b s PHE 31 N 1.62 3.19 0.09 1.40 5.36 0.17 -5.00 117.98 124.81 2p1b s PHE 31 Ca 0.04 -0.20 0.05 0.00 -0.96 0.00 0.00 56.93 55.85 2p1b s PHE 31 Cb -0.19 -2.77 -0.03 0.00 -0.34 0.00 0.00 43.02 39.69 2p1b s PHE 31 CO 0.08 -0.56 -0.13 -1.59 -1.46 0.00 0.00 175.22 171.57 2p1b s LYS 32 N 2.06 0.87 -0.03 10.12 0.00 -1.26 -1.52 119.74 129.98 2p1b s LYS 32 Ca 0.12 -1.08 0.03 0.00 0.00 0.00 0.00 55.97 55.04 2p1b s LYS 32 Cb -0.17 -0.74 -0.00 0.00 0.00 0.00 0.00 37.83 36.92 2p1b s LYS 32 CO 0.12 0.15 -0.13 0.54 0.00 0.00 0.00 175.35 176.03 2p1b s VAL 33 N -1.84 1.06 -0.46 1.79 0.11 -1.26 -5.07 120.40 114.73 2p1b s VAL 33 Ca 0.03 -0.52 0.04 0.00 -2.93 0.00 0.00 61.98 58.59 2p1b s VAL 33 Cb -0.07 -0.92 0.22 0.00 -1.53 0.00 0.00 36.38 34.08 2p1b s VAL 33 CO 0.02 0.31 0.89 -0.90 -3.33 0.00 0.00 175.10 172.09 2p1b n ASP 34 N 3.16 -2.76 -0.73 3.54 5.75 -1.26 -4.96 116.55 119.28 2p1b n ASP 34 Ca -0.18 -2.63 -0.09 0.00 -0.01 0.00 0.00 54.79 51.89 2p1b n ASP 34 Cb 0.54 1.52 -0.04 0.00 -1.03 0.00 0.00 41.12 42.11 2p1b n ASP 34 CO 0.00 0.00 0.00 -1.84 -0.11 0.00 0.00 177.20 175.25 2p1b n GLU 39 N 2.32 -1.72 -4.18 0.11 0.28 -1.26 -5.34 120.64 110.86 2p1b n GLU 39 Ca 0.12 0.76 -0.21 0.00 -0.16 0.00 0.00 57.16 57.67 2p1b n GLU 39 Cb 0.61 -5.07 -0.16 0.00 1.43 0.00 0.00 31.44 28.25 2p1b n GLU 39 CO 0.00 0.00 0.00 -1.01 -0.16 0.00 0.00 177.13 175.96 2p1b s HIS 40 N -1.69 0.86 -0.01 -1.84 3.76 -1.26 0.24 115.29 115.34 2p1b s HIS 40 Ca 0.00 -0.27 0.03 0.00 -0.15 0.00 0.00 55.06 54.67 2p1b s HIS 40 Cb 0.00 -0.75 -0.00 0.00 1.11 0.00 0.00 32.58 32.94 2p1b s HIS 40 CO 0.00 -0.23 -0.09 -1.14 -0.85 0.00 0.00 174.74 172.43 2p1b s GLN 41 N 1.00 0.81 -0.34 1.40 2.00 0.50 -4.44 119.66 120.58 2p1b s GLN 41 Ca -0.10 -0.31 -0.05 0.00 -2.00 0.00 0.00 55.36 52.90 2p1b s GLN 41 Cb -0.14 -0.77 0.05 0.00 0.80 0.00 0.00 33.01 32.94 2p1b s GLN 41 CO -0.00 0.16 0.10 -1.17 -0.50 0.00 0.00 175.29 173.88 2p1b s LEU 42 N -0.06 4.34 -0.33 3.68 2.96 -1.05 0.13 118.68 128.35 2p1b s LEU 42 Ca 0.01 -1.25 -0.11 0.00 -0.22 0.00 0.00 54.13 52.57 2p1b s LEU 42 Cb -0.05 -1.84 -0.00 0.00 0.50 0.00 0.00 46.19 44.79 2p1b s LEU 42 CO -0.00 -0.34 0.19 -0.55 -1.32 0.00 0.00 176.35 174.33 2p1b s SER 43 N 1.45 5.71 0.07 3.68 0.15 -0.07 -1.29 113.70 123.39 2p1b s SER 43 Ca -0.02 -0.61 -0.24 0.00 0.70 0.00 0.00 55.95 55.78 2p1b s SER 43 Cb -0.20 -2.04 -0.06 0.00 -1.71 0.00 0.00 66.02 62.01 2p1b s SER 43 CO 0.02 -0.25 0.74 -0.76 1.20 0.00 0.00 173.24 174.18 2p1b s LEU 44 N 1.63 4.48 -0.01 3.45 1.43 0.59 -0.04 118.68 130.21 2p1b s LEU 44 Ca 0.04 1.45 -0.01 0.00 -1.03 0.00 0.00 54.13 54.58 2p1b s LEU 44 Cb -0.18 -3.19 -0.00 0.00 0.03 0.00 0.00 46.19 42.84 2p1b s LEU 44 CO 0.07 0.08 -0.03 0.54 0.23 0.00 0.00 176.35 177.25 2p1b n ARG 45 N 2.46 0.04 -4.37 1.70 5.12 0.84 -1.23 116.66 121.23 2p1b n ARG 45 Ca -0.04 0.02 -0.27 0.00 -1.93 0.00 0.00 57.85 55.63 2p1b n ARG 45 Cb 0.50 -0.37 -0.12 0.00 -1.16 0.00 0.00 32.46 31.31 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 -1.23 2.11 -0.24 0.55 -4.23 -1.11 0.12 115.64 111.61 2p1b s THR 46 Ca -0.02 -1.78 -0.00 0.00 -1.18 0.00 0.00 61.69 58.71 2p1b s THR 46 Cb 0.00 -1.91 0.07 0.00 1.34 0.00 0.00 72.50 72.00 2p1b s THR 46 CO 0.03 -0.02 -0.00 -0.69 -0.54 0.00 0.00 174.62 173.40 2p1b s VAL 47 N -1.29 1.25 -0.03 2.29 1.01 -0.79 -0.30 120.40 122.53 2p1b s VAL 47 Ca 0.14 -1.18 0.04 0.00 0.00 0.00 0.00 61.98 60.98 2p1b s VAL 47 Cb -0.09 -1.67 -0.00 0.00 0.00 0.00 0.00 36.38 34.62 2p1b s VAL 47 CO 0.06 -0.25 -0.14 -0.94 0.00 0.00 0.00 175.10 173.83 2p1b s SER 48 N 1.50 1.77 0.32 3.32 1.04 -0.16 -1.05 113.70 120.43 2p1b s SER 48 Ca -0.01 -0.28 -0.29 0.00 0.48 0.00 0.00 55.95 55.85 2p1b s SER 48 Cb -0.18 -0.39 -0.10 0.00 0.10 0.00 0.00 66.02 65.45 2p1b s SER 48 CO -0.10 0.14 1.34 -0.76 0.98 0.00 0.00 173.24 174.84 2p1b s LEU 49 N -0.05 4.41 0.63 2.42 1.43 0.38 -0.01 118.68 127.90 2p1b s LEU 49 Ca -0.00 2.70 -0.14 0.00 -1.03 0.00 0.00 54.13 55.65 2p1b s LEU 49 Cb -0.09 -3.65 -0.02 0.00 0.03 0.00 0.00 46.19 42.47 2p1b s LEU 49 CO 0.01 -0.58 1.06 -0.83 0.23 0.00 0.00 176.35 176.24 2p1b s GLY 50 N -0.31 1.98 0.58 -3.19 0.00 -0.67 -4.81 107.32 100.91 2p1b s GLY 50 Ca 0.51 0.31 0.29 0.00 0.00 0.00 0.00 44.72 45.83 2p1b s GLY 50 CO 0.52 0.63 1.94 0.00 0.00 0.00 0.00 173.10 176.18 2p1b h ALA 51 N 0.02 2.16 0.10 3.20 0.00 -1.94 -2.52 119.26 120.29 2p1b h ALA 51 Ca -0.46 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.43 2p1b h ALA 51 Cb 1.22 0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.04 2p1b h ALA 51 CO 0.57 -0.66 -0.05 0.78 0.00 0.00 0.00 179.25 179.89 2p1b h GLY 52 N 0.00 -0.14 0.00 0.00 0.00 -1.91 -3.48 103.07 97.54 2p1b h GLY 52 Ca 0.20 0.05 0.00 0.00 0.00 0.00 0.00 47.33 47.59 2p1b h GLY 52 CO -0.00 -0.05 0.00 0.00 0.00 0.00 0.00 176.54 176.49 2p1b n ALA 53 N -2.59 -0.34 -1.79 3.60 0.00 -0.95 -4.93 120.51 113.52 2p1b n ALA 53 Ca -0.07 0.00 -0.30 0.00 0.00 0.00 0.00 53.44 53.07 2p1b n ALA 53 Cb 0.28 0.00 0.07 0.00 0.00 0.00 0.00 19.45 19.80 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 0.00 2.37 -0.02 0.00 1.02 -1.26 -4.90 119.74 116.95 2p1b s LYS 54 Ca 0.00 0.41 -0.00 0.00 0.02 0.00 0.00 55.97 56.40 2p1b s LYS 54 Cb 0.00 -1.97 0.02 0.00 -0.52 0.00 0.00 37.83 35.36 2p1b s LYS 54 CO 0.00 -1.37 1.89 -3.47 -0.92 0.00 0.00 175.35 171.48 2p1b n ASP 55 N -3.22 5.16 -4.98 2.83 2.03 -1.26 -4.69 116.55 112.43 2p1b n ASP 55 Ca 0.07 -2.41 -0.20 0.00 0.52 0.00 0.00 54.79 52.76 2p1b n ASP 55 Cb 0.58 -1.05 -0.01 0.00 -0.72 0.00 0.00 41.12 39.91 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 -0.14 3.34 -0.11 -0.67 -1.05 -1.26 -4.75 118.70 114.06 2p1b s GLU 56 Ca 0.02 -0.82 -0.29 0.00 -0.15 0.00 0.00 54.97 53.73 2p1b s GLU 56 Cb 0.02 -2.86 -0.04 0.00 -0.44 0.00 0.00 34.13 30.81 2p1b s GLU 56 CO 0.00 0.30 1.61 -1.17 0.95 0.00 0.00 175.26 176.96 2p1b s LEU 57 N -4.06 4.19 -0.03 1.83 2.96 -1.26 -4.53 118.68 117.78 2p1b s LEU 57 Ca 0.38 2.03 -0.01 0.00 -0.22 0.00 0.00 54.13 56.30 2p1b s LEU 57 Cb -0.09 -3.53 -0.04 0.00 0.50 0.00 0.00 46.19 43.03 2p1b s LEU 57 CO 0.30 -1.01 0.06 -1.00 -1.32 0.00 0.00 176.35 173.39 2p1b s HIS 58 N 4.34 3.27 -0.07 5.38 3.76 0.16 -4.30 115.29 127.83 2p1b s HIS 58 Ca 0.71 0.22 -0.01 0.00 -0.15 0.00 0.00 55.06 55.83 2p1b s HIS 58 Cb -0.30 -1.76 0.03 0.00 1.11 0.00 0.00 32.58 31.66 2p1b s HIS 58 CO 0.28 0.54 -0.00 0.42 -0.85 0.00 0.00 174.74 175.13 2p1b s ILE 59 N -1.12 0.38 -0.15 0.60 1.01 -1.04 -0.45 121.20 120.43 2p1b s ILE 59 Ca 0.20 0.10 -0.05 0.00 0.00 0.00 0.00 60.65 60.91 2p1b s ILE 59 Cb -0.12 -0.52 -0.03 0.00 0.01 0.00 0.00 42.46 41.80 2p1b s ILE 59 CO 0.11 0.25 -0.00 -0.69 0.00 0.00 0.00 174.94 174.61 2p1b s VAL 60 N 1.82 4.23 0.17 2.92 1.01 -0.61 0.12 120.40 130.06 2p1b s VAL 60 Ca 0.03 -0.24 0.08 0.00 0.00 0.00 0.00 61.98 61.85 2p1b s VAL 60 Cb -0.12 -2.86 -0.04 0.00 0.00 0.00 0.00 36.38 33.35 2p1b s VAL 60 CO -0.05 0.50 -0.17 -1.83 0.00 0.00 0.00 175.10 173.55 2p1b s GLU 61 N 0.19 1.26 0.01 2.72 -1.05 -0.19 -0.52 118.70 121.11 2p1b s GLU 61 Ca 0.00 -1.41 0.07 0.00 -0.15 0.00 0.00 54.97 53.48 2p1b s GLU 61 Cb -0.13 -1.27 -0.02 0.00 -0.44 0.00 0.00 34.13 32.27 2p1b s GLU 61 CO 0.02 0.25 -0.22 0.00 0.95 0.00 0.00 175.26 176.26 2p1b s ALA 62 N -2.15 1.84 -0.11 -0.84 0.00 0.15 -1.64 121.76 119.01 2p1b s ALA 62 Ca 0.16 -1.01 0.03 0.00 0.00 0.00 0.00 51.96 51.14 2p1b s ALA 62 Cb -0.05 -0.43 -0.00 0.00 0.00 0.00 0.00 23.12 22.64 2p1b s ALA 62 CO 0.06 0.44 -0.22 -2.00 0.00 0.00 0.00 175.76 174.05 2p1b s GLU 63 N -0.79 3.12 -0.15 0.00 2.12 0.50 -0.74 118.70 122.75 2p1b s GLU 63 Ca 0.08 -0.84 -0.32 0.00 0.36 0.00 0.00 54.97 54.26 2p1b s GLU 63 Cb -0.09 -2.37 0.13 0.00 0.26 0.00 0.00 34.13 32.06 2p1b s GLU 63 CO 0.00 0.18 1.11 0.00 -0.54 0.00 0.00 175.26 176.01 2p1b s ALA 64 N 0.35 -1.99 0.57 6.30 0.00 -0.96 -0.56 121.76 125.46 2p1b s ALA 64 Ca -0.17 1.50 -0.20 0.00 0.00 0.00 0.00 51.96 53.09 2p1b s ALA 64 Cb -0.18 -0.31 -0.05 0.00 0.00 0.00 0.00 23.12 22.58 2p1b s ALA 64 CO 0.08 -0.51 1.09 -1.33 0.00 0.00 0.00 175.76 175.09 2p1b n MET 65 N 0.14 1.17 -2.41 0.00 2.81 -1.26 -1.05 117.12 116.52 2p1b n MET 65 Ca -0.04 0.44 -0.13 0.00 -1.81 0.00 0.00 57.70 56.16 2p1b n MET 65 Cb 0.59 -2.27 0.02 0.00 -0.71 0.00 0.00 33.22 30.85 2p1b n MET 65 CO 0.00 0.00 0.00 0.27 1.51 0.00 0.00 175.97 177.75 2p1b n ASN 66 N -0.73 1.52 0.01 7.83 0.23 0.92 -4.79 115.26 120.25 2p1b n ASN 66 Ca 0.12 -1.97 -0.11 0.00 -0.53 0.00 0.00 54.58 52.10 2p1b n ASN 66 Cb 0.46 -0.16 -0.07 0.00 -2.08 0.00 0.00 39.78 37.93 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 0.26 -1.10 0.00 -2.53 3.20 -1.96 -1.13 116.97 113.71 2p1b h TYR 67 Ca -0.17 0.04 0.00 0.00 3.14 0.00 0.00 58.73 61.74 2p1b h TYR 67 Cb 0.73 0.49 0.00 0.00 1.54 0.00 0.00 36.73 39.48 2p1b h TYR 67 CO 0.00 -0.38 0.39 0.39 -1.64 0.00 0.00 178.16 176.92 2p1b n GLU 68 N -4.51 0.05 0.00 1.82 4.71 -1.26 -4.76 120.64 116.69 2p1b n GLU 68 Ca -0.04 0.47 0.00 0.00 -0.01 0.00 0.00 57.16 57.58 2p1b n GLU 68 Cb 0.26 -2.06 0.00 0.00 -1.01 0.00 0.00 31.44 28.63 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 -1.26 2.64 3.80 0.62 0.00 -0.43 -5.08 105.19 105.49 2p1b n GLY 69 Ca -0.00 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.66 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 -1.42 7.15 0.03 1.61 1.04 -1.26 -4.61 113.70 116.23 2p1b s SER 70 Ca 0.00 1.67 -0.28 0.00 0.48 0.00 0.00 55.95 57.82 2p1b s SER 70 Cb 0.00 -2.52 -0.04 0.00 0.10 0.00 0.00 66.02 63.56 2p1b s SER 70 CO 0.00 -0.11 0.88 -2.84 0.98 0.00 0.00 173.24 172.15 2p1b s PRO 71 N -2.34 4.56 0.06 4.02 0.02 -1.26 -0.05 135.00 140.01 2p1b s PRO 71 Ca 0.51 1.26 0.05 0.00 0.02 0.00 0.00 61.00 62.84 2p1b s PRO 71 Cb -0.16 -3.41 -0.04 0.00 0.02 0.00 0.00 34.50 30.92 2p1b s PRO 71 CO 0.20 0.12 -0.08 0.96 -0.33 0.00 0.00 177.00 177.88 2p1b s ILE 72 N 0.43 3.51 0.01 2.83 -4.36 -0.21 -4.86 121.20 118.55 2p1b s ILE 72 Ca 0.45 -1.03 -0.18 0.00 -0.26 0.00 0.00 60.65 59.63 2p1b s ILE 72 Cb -0.21 -2.59 -0.06 0.00 1.25 0.00 0.00 42.46 40.86 2p1b s ILE 72 CO 0.26 0.25 0.51 -0.54 0.24 0.00 0.00 174.94 175.65 2p1b s LYS 73 N -1.84 4.16 0.03 0.37 1.02 -1.26 -2.28 119.74 119.94 2p1b s LYS 73 Ca 0.20 0.59 0.01 0.00 0.02 0.00 0.00 55.97 56.79 2p1b s LYS 73 Cb -0.11 -3.28 -0.02 0.00 -0.52 0.00 0.00 37.83 33.90 2p1b s LYS 73 CO 0.11 0.53 -0.05 0.54 -0.92 0.00 0.00 175.35 175.56 2p1b s VAL 74 N -0.66 0.28 -0.34 3.17 0.11 0.08 -4.97 120.40 118.07 2p1b s VAL 74 Ca 0.27 -0.94 -0.16 0.00 -2.93 0.00 0.00 61.98 58.23 2p1b s VAL 74 Cb -0.18 -0.39 -0.01 0.00 -1.53 0.00 0.00 36.38 34.27 2p1b s VAL 74 CO 0.16 -0.43 0.39 -0.89 -3.33 0.00 0.00 175.10 171.00 2p1b s THR 75 N -1.37 5.14 0.01 5.04 2.01 -1.26 -0.67 115.64 124.53 2p1b s THR 75 Ca -0.13 0.15 -0.19 0.00 0.31 0.00 0.00 61.69 61.83 2p1b s THR 75 Cb -0.10 -3.84 -0.25 0.00 0.01 0.00 0.00 72.50 68.32 2p1b s THR 75 CO -0.00 -0.09 1.07 -0.07 -0.69 0.00 0.00 174.62 174.84 2p1b h LEU 76 N 8.80 0.58 -7.13 4.42 3.38 -1.15 -3.49 115.31 120.72 2p1b h LEU 76 Ca -0.30 -0.79 0.25 0.00 0.09 0.00 0.00 57.88 57.13 2p1b h LEU 76 Cb 1.14 -0.18 -0.15 0.00 0.09 0.00 0.00 40.66 41.56 2p1b h LEU 76 CO 0.70 1.30 0.75 0.00 0.09 0.00 0.00 178.44 181.29 2p1b s ALA 77 N -3.08 -2.06 -0.23 1.53 0.00 -1.17 -5.02 121.76 111.74 2p1b s ALA 77 Ca -0.13 1.11 0.02 0.00 0.00 0.00 0.00 51.96 52.96 2p1b s ALA 77 Cb 0.03 0.17 0.05 0.00 0.00 0.00 0.00 23.12 23.37 2p1b s ALA 77 CO 0.84 -0.79 -0.11 0.99 0.00 0.00 0.00 175.76 176.69 2p1b s THR 78 N -2.58 1.85 0.19 0.00 2.01 -1.26 -1.57 115.64 114.28 2p1b s THR 78 Ca 0.11 -1.27 0.07 0.00 0.31 0.00 0.00 61.69 60.91 2p1b s THR 78 Cb 0.01 -1.95 -0.04 0.00 0.01 0.00 0.00 72.50 70.53 2p1b s THR 78 CO -0.04 0.08 0.02 -0.76 -0.69 0.00 0.00 174.62 173.23 2p1b s LEU 79 N 1.28 3.36 -0.26 4.42 1.43 0.41 -4.94 118.68 124.37 2p1b s LEU 79 Ca -0.04 -0.40 -0.03 0.00 -1.03 0.00 0.00 54.13 52.63 2p1b s LEU 79 Cb -0.18 -1.99 0.15 0.00 0.03 0.00 0.00 46.19 44.20 2p1b s LEU 79 CO -0.07 0.07 0.45 -0.75 0.23 0.00 0.00 176.35 176.27 2p1b s LYS 80 N -3.12 0.42 0.25 1.70 2.47 -1.00 0.40 119.74 120.87 2p1b s LYS 80 Ca 0.29 0.71 0.07 0.00 -1.56 0.00 0.00 55.97 55.48 2p1b s LYS 80 Cb -0.09 -0.12 0.75 0.00 -1.46 0.00 0.00 37.83 36.91 2p1b s LYS 80 CO 0.19 -0.61 1.18 -0.12 0.16 0.00 0.00 175.35 176.15 2p1b n MET 81 N 5.39 -0.05 -0.11 4.03 0.00 -1.26 -0.38 117.12 124.73 2p1b n MET 81 Ca -0.03 1.09 0.10 0.00 -0.00 0.00 0.00 57.70 58.86 2p1b n MET 81 Cb 0.50 -1.82 0.33 0.00 0.00 0.00 0.00 33.22 32.24 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 -4.91 1.98 0.00 6.12 3.41 -1.26 -4.19 113.62 114.76 2p1b n SER 82 Ca 0.22 -1.78 0.00 0.00 -0.26 0.00 0.00 58.87 57.05 2p1b n SER 82 Cb 0.73 -0.14 0.00 0.00 -0.26 0.00 0.00 64.21 64.54 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 0.53 0.00 -3.14 -3.33 0.31 0.49 -5.03 118.33 108.16 2p1b n VAL 83 Ca 0.16 0.00 0.03 0.00 -0.01 0.00 0.00 64.34 64.52 2p1b n VAL 83 Cb 0.37 -0.67 -0.00 0.00 -0.91 0.00 0.00 33.84 32.63 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 -1.83 0.59 0.43 5.55 0.74 0.16 -5.01 119.66 120.29 2p1b s GLN 84 Ca 0.00 0.12 0.23 0.00 0.05 0.00 0.00 55.36 55.76 2p1b s GLN 84 Cb 0.00 0.15 0.56 0.00 1.10 0.00 0.00 33.01 34.82 2p1b s GLN 84 CO 0.00 -0.95 1.68 -1.35 -0.55 0.00 0.00 175.29 174.12 2p1b h PRO 85 N 7.27 0.00 -4.71 1.67 0.11 -1.73 -2.64 132.00 131.96 2p1b h PRO 85 Ca 0.00 0.00 -0.34 0.00 0.11 0.00 0.00 66.00 65.77 2p1b h PRO 85 Cb 1.19 0.00 -0.24 0.00 0.11 0.00 0.00 31.00 32.05 2p1b h PRO 85 CO 0.08 0.14 -0.76 0.99 -0.21 0.00 0.00 178.00 178.25 2p1b s THR 86 N -3.31 0.67 -0.07 -1.15 2.01 -1.26 -0.47 115.64 112.07 2p1b s THR 86 Ca 0.04 -0.79 0.02 0.00 0.31 0.00 0.00 61.69 61.27 2p1b s THR 86 Cb 0.07 -0.65 0.02 0.00 0.01 0.00 0.00 72.50 71.95 2p1b s THR 86 CO 0.66 -0.11 -0.10 -0.69 -0.69 0.00 0.00 174.62 173.68 2p1b s VAL 87 N -0.84 0.99 -0.21 3.82 1.01 -0.22 -5.00 120.40 119.96 2p1b s VAL 87 Ca -0.03 -0.38 -0.14 0.00 0.00 0.00 0.00 61.98 61.43 2p1b s VAL 87 Cb -0.07 -0.93 -0.04 0.00 0.00 0.00 0.00 36.38 35.33 2p1b s VAL 87 CO 0.00 0.33 0.32 -0.55 0.00 0.00 0.00 175.10 175.20 2p1b s SER 88 N 0.82 6.34 0.08 3.32 0.15 -1.26 -1.89 113.70 121.26 2p1b s SER 88 Ca -0.12 0.39 0.23 0.00 0.70 0.00 0.00 55.95 57.15 2p1b s SER 88 Cb -0.15 -2.19 0.05 0.00 -1.71 0.00 0.00 66.02 62.02 2p1b s SER 88 CO 0.02 -0.02 1.03 0.18 1.20 0.00 0.00 173.24 175.64 2p1b n LEU 89 N 4.37 0.62 -3.08 3.45 4.77 0.32 -4.99 117.00 122.45 2p1b n LEU 89 Ca -0.11 0.07 -0.20 0.00 -0.03 0.00 0.00 56.01 55.74 2p1b n LEU 89 Cb 0.51 -0.10 0.06 0.00 -2.33 0.00 0.00 43.42 41.57 2p1b n LEU 89 CO 0.38 -0.01 0.19 0.61 -1.33 0.00 0.00 177.39 177.24 2p1b n GLY 90 N 1.33 -0.32 1.39 -0.72 0.00 -1.24 -4.19 105.19 101.43 2p1b n GLY 90 Ca 0.01 0.11 0.00 0.00 0.00 0.00 0.00 46.02 46.14 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 -1.76 0.55 3.48 -0.02 0.00 -0.84 -5.01 105.19 101.58 2p1b n GLY 91 Ca -0.00 -0.29 -0.43 0.00 0.00 0.00 0.00 46.02 45.29 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 -2.93 2.99 0.07 1.61 5.99 -0.36 -4.78 117.98 120.57 2p1b s PHE 92 Ca 0.00 -0.32 -0.21 0.00 0.00 0.00 0.00 56.93 56.40 2p1b s PHE 92 Cb 0.00 -3.64 -0.07 0.00 0.00 0.00 0.00 43.02 39.31 2p1b s PHE 92 CO 0.00 -1.09 0.63 -1.21 -0.00 0.00 0.00 175.22 173.55 2p1b s GLU 93 N 3.00 4.32 -0.03 10.12 2.02 -1.26 -0.30 118.70 136.57 2p1b s GLU 93 Ca 0.20 0.84 0.01 0.00 0.02 0.00 0.00 54.97 56.04 2p1b s GLU 93 Cb -0.17 -3.27 0.02 0.00 0.10 0.00 0.00 34.13 30.81 2p1b s GLU 93 CO 0.15 0.55 -0.01 0.42 0.02 0.00 0.00 175.26 176.38 2p1b s ILE 94 N -0.85 0.23 -0.24 -1.63 1.01 -0.41 -4.98 121.20 114.33 2p1b s ILE 94 Ca 0.31 0.02 -0.28 0.00 0.00 0.00 0.00 60.65 60.70 2p1b s ILE 94 Cb -0.20 -0.30 0.01 0.00 0.01 0.00 0.00 42.46 41.98 2p1b s ILE 94 CO 0.20 0.14 0.99 -0.89 0.00 0.00 0.00 174.94 175.38 2p1b s THR 95 N 0.78 4.71 0.91 2.92 2.01 -1.26 -2.53 115.64 123.19 2p1b s THR 95 Ca -0.08 1.90 -0.10 0.00 0.31 0.00 0.00 61.69 63.72 2p1b s THR 95 Cb -0.11 -4.26 0.14 0.00 0.01 0.00 0.00 72.50 68.27 2p1b s THR 95 CO -0.01 -0.16 1.14 -2.16 -0.69 0.00 0.00 174.62 172.73 2p1b s PRO 96 N 3.12 1.07 0.51 4.92 0.04 -1.26 -4.54 135.00 138.86 2p1b s PRO 96 Ca 0.42 1.48 -0.19 0.00 0.04 0.00 0.00 61.00 62.75 2p1b s PRO 96 Cb -0.15 -1.74 -0.07 0.00 0.04 0.00 0.00 34.50 32.58 2p1b s PRO 96 CO 0.07 -2.57 1.04 -1.25 0.04 0.00 0.00 177.00 174.33 2p1b s PRO 97 N -4.67 3.70 -0.03 0.56 0.04 -1.26 -4.97 135.00 128.37 2p1b s PRO 97 Ca 0.66 1.33 -0.05 0.00 0.04 0.00 0.00 61.00 62.98 2p1b s PRO 97 Cb -0.22 -2.08 0.01 0.00 0.04 0.00 0.00 34.50 32.24 2p1b s PRO 97 CO 0.58 -0.51 0.12 0.54 0.04 0.00 0.00 177.00 177.77 2p1b s VAL 98 N -2.08 0.02 -0.06 -0.36 0.11 -0.58 -4.64 120.40 112.82 2p1b s VAL 98 Ca 0.66 -0.20 0.06 0.00 -2.93 0.00 0.00 61.98 59.57 2p1b s VAL 98 Cb -0.16 -0.24 -0.01 0.00 -1.53 0.00 0.00 36.38 34.44 2p1b s VAL 98 CO 0.23 -0.11 -0.24 -0.69 -3.33 0.00 0.00 175.10 170.96 2p1b s VAL 99 N -0.34 2.00 0.16 2.04 1.01 0.28 -0.65 120.40 124.90 2p1b s VAL 99 Ca -0.04 -1.04 0.10 0.00 0.00 0.00 0.00 61.98 61.00 2p1b s VAL 99 Cb -0.03 -1.69 -0.04 0.00 0.00 0.00 0.00 36.38 34.62 2p1b s VAL 99 CO 0.00 0.56 -0.17 -0.76 0.00 0.00 0.00 175.10 174.73 2p1b s LEU 100 N -0.15 2.72 -0.00 3.92 1.43 -0.48 0.19 118.68 126.30 2p1b s LEU 100 Ca -0.04 -0.66 -0.30 0.00 -1.03 0.00 0.00 54.13 52.11 2p1b s LEU 100 Cb -0.14 -1.48 0.11 0.00 0.03 0.00 0.00 46.19 44.72 2p1b s LEU 100 CO 0.04 0.13 1.27 0.00 0.23 0.00 0.00 176.35 178.02 2p1b s ARG 101 N -2.54 0.45 -0.26 1.70 1.70 -0.65 -0.41 118.95 118.94 2p1b s ARG 101 Ca 0.21 -0.26 -0.17 0.00 -0.47 0.00 0.00 55.73 55.04 2p1b s ARG 101 Cb -0.09 0.15 -0.03 0.00 -0.57 0.00 0.00 34.95 34.41 2p1b s ARG 101 CO 0.12 -0.21 0.49 -0.51 -1.08 0.00 0.00 175.30 174.11 2p1b s LEU 102 N -3.11 4.05 0.54 -1.89 1.02 -1.26 -1.02 118.68 117.01 2p1b s LEU 102 Ca 0.16 0.49 0.33 0.00 0.02 0.00 0.00 54.13 55.14 2p1b s LEU 102 Cb 0.04 -2.63 1.33 0.00 0.02 0.00 0.00 46.19 44.95 2p1b s LEU 102 CO -0.03 -0.27 1.97 0.50 0.02 0.00 0.00 176.35 178.54 2p1b h LYS 103 N 8.02 0.00 0.00 1.70 3.64 0.61 -3.44 116.57 127.10 2p1b h LYS 103 Ca -0.29 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.09 2p1b h LYS 103 Cb 1.14 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.96 2p1b h LYS 103 CO 0.70 0.00 0.00 0.00 -2.27 0.00 0.00 179.45 177.88 2p1b n GLY 105 N 0.00 3.47 0.07 0.00 0.00 -1.26 -2.49 105.19 104.98 2p1b n GLY 105 Ca 0.00 -0.39 -0.02 0.00 0.00 0.00 0.00 46.02 45.61 2p1b n GLY 105 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2p1b n SER 106 N 0.00 -0.17 0.00 1.61 3.41 -1.26 -4.25 113.62 112.95 2p1b n SER 106 Ca 0.00 0.49 0.00 0.00 -0.26 0.00 0.00 58.87 59.10 2p1b n SER 106 Cb 0.00 -0.14 0.00 0.00 -0.26 0.00 0.00 64.21 63.81 2p1b n SER 106 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2p1b n GLY 107 N -1.04 0.61 3.96 5.00 0.00 -1.26 -1.09 105.19 111.36 2p1b n GLY 107 Ca 0.00 -2.30 -0.22 0.00 0.00 0.00 0.00 46.02 43.50 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 -0.61 2.74 -0.03 1.61 0.04 -1.26 -3.55 135.00 133.95 2p1b s PRO 108 Ca 0.00 -0.64 -0.01 0.00 0.04 0.00 0.00 61.00 60.39 2p1b s PRO 108 Cb 0.00 -2.50 0.03 0.00 0.04 0.00 0.00 34.50 32.07 2p1b s PRO 108 CO 0.00 -0.56 0.04 0.08 0.04 0.00 0.00 177.00 176.60 2p1b s VAL 109 N -2.70 -0.06 0.15 -0.36 1.01 0.10 -1.68 120.40 116.86 2p1b s VAL 109 Ca 0.54 0.30 -0.13 0.00 0.00 0.00 0.00 61.98 62.69 2p1b s VAL 109 Cb -0.10 -0.13 -0.07 0.00 0.00 0.00 0.00 36.38 36.08 2p1b s VAL 109 CO 0.38 0.14 0.54 -1.00 0.00 0.00 0.00 175.10 175.16 2p1b s HIS 110 N 1.58 3.58 -0.08 5.22 3.76 0.98 -0.12 115.29 130.21 2p1b s HIS 110 Ca -0.03 1.02 0.02 0.00 -0.15 0.00 0.00 55.06 55.92 2p1b s HIS 110 Cb -0.13 -2.34 0.01 0.00 1.11 0.00 0.00 32.58 31.24 2p1b s HIS 110 CO -0.03 0.42 -0.12 0.42 -0.85 0.00 0.00 174.74 174.58 2p1b s ILE 111 N -1.50 1.16 0.28 0.60 1.01 0.02 -0.99 121.20 121.79 2p1b s ILE 111 Ca 0.38 -0.47 0.12 0.00 0.00 0.00 0.00 60.65 60.68 2p1b s ILE 111 Cb -0.14 -1.08 -0.05 0.00 0.01 0.00 0.00 42.46 41.20 2p1b s ILE 111 CO 0.19 0.37 -0.18 -0.94 0.00 0.00 0.00 174.94 174.38 2p1b s SER 112 N 0.86 3.66 0.00 3.58 1.04 0.58 -2.12 113.70 121.30 2p1b s SER 112 Ca -0.11 -1.01 0.00 0.00 0.48 0.00 0.00 55.95 55.31 2p1b s SER 112 Cb -0.15 -0.34 0.00 0.00 0.10 0.00 0.00 66.02 65.63 2p1b s SER 112 CO 0.01 0.03 0.00 0.61 0.98 0.00 0.00 173.24 174.87 2p1b n GLY 113 N -0.65 -1.45 3.59 7.32 0.00 -0.93 -0.12 105.19 112.96 2p1b n GLY 113 Ca -0.05 -1.13 -0.30 0.00 0.00 0.00 0.00 46.02 44.55 2p1b n GLY 113 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2p1b s GLN 114 N -1.52 2.16 -0.38 1.61 -0.21 0.94 -0.43 119.66 121.83 2p1b s GLN 114 Ca 0.00 -1.02 -0.06 0.00 0.02 0.00 0.00 55.36 54.31 2p1b s GLN 114 Cb 0.00 -2.32 0.07 0.00 1.00 0.00 0.00 33.01 31.76 2p1b s GLN 114 CO 0.00 0.51 0.17 -1.58 -2.12 0.00 0.00 175.29 172.27 2p1b s HIS 115 N -1.24 3.37 0.13 0.91 5.65 0.31 -0.89 115.29 123.53 2p1b s HIS 115 Ca 0.22 -1.77 -0.19 0.00 0.25 0.00 0.00 55.06 53.57 2p1b s HIS 115 Cb -0.11 -2.74 -0.07 0.00 -1.18 0.00 0.00 32.58 28.47 2p1b s HIS 115 CO 0.14 -0.85 0.62 -0.51 -0.65 0.00 0.00 174.74 173.49 2p1b s LEU 116 N 1.32 4.46 0.09 8.88 1.43 0.35 -1.84 118.68 133.38 2p1b s LEU 116 Ca 0.02 1.29 0.06 0.00 -1.03 0.00 0.00 54.13 54.47 2p1b s LEU 116 Cb -0.22 -3.16 -0.03 0.00 0.03 0.00 0.00 46.19 42.81 2p1b s LEU 116 CO 0.00 0.18 -0.15 -0.69 0.23 0.00 0.00 176.35 175.92 2p1b s VAL 117 N -1.28 1.29 0.00 -1.59 1.01 -0.60 -0.37 120.40 118.86 2p1b s VAL 117 Ca 0.34 -1.48 0.00 0.00 0.00 0.00 0.00 61.98 60.84 2p1b s VAL 117 Cb -0.18 -1.31 0.00 0.00 0.00 0.00 0.00 36.38 34.89 2p1b s VAL 117 CO 0.20 -0.26 0.00 0.00 0.00 0.00 0.00 175.10 175.04