#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 4.57 -0.02 1.08 6.03 -1.26 -1.73 114.94 123.61 2p1b s ASN 16 Ca 0.00 -0.28 0.02 0.00 -1.03 0.00 0.00 52.86 51.57 2p1b s ASN 16 Cb 0.00 -0.97 0.00 0.00 -3.03 0.00 0.00 41.25 37.25 2p1b s ASN 16 CO 0.00 0.21 -0.07 -0.31 -2.03 0.00 0.00 177.10 174.90 2p1b s TYR 17 N -1.17 0.72 0.46 1.54 1.51 -0.78 -4.91 117.35 114.72 2p1b s TYR 17 Ca 0.21 -0.16 -0.25 0.00 -1.01 0.00 0.00 57.07 55.86 2p1b s TYR 17 Cb -0.11 -0.52 -0.08 0.00 -0.11 0.00 0.00 41.96 41.14 2p1b s TYR 17 CO 0.13 -0.06 1.37 -0.11 -1.11 0.00 0.00 175.55 175.77 2p1b n LEU 18 N 3.21 4.83 -3.87 -1.29 0.00 -1.26 0.67 117.00 119.29 2p1b n LEU 18 Ca -0.17 1.10 -0.12 0.00 0.00 0.00 0.00 56.01 56.82 2p1b n LEU 18 Cb 0.55 -1.57 -0.13 0.00 0.00 0.00 0.00 43.42 42.28 2p1b n LEU 18 CO 0.25 -0.37 -0.31 0.12 0.00 0.00 0.00 177.39 177.08 2p1b s PHE 19 N -1.21 -0.01 -0.07 1.96 5.36 -0.11 -4.67 117.98 119.23 2p1b s PHE 19 Ca 0.62 0.04 -0.29 0.00 -0.96 0.00 0.00 56.93 56.34 2p1b s PHE 19 Cb -0.46 -0.01 0.10 0.00 -0.34 0.00 0.00 43.02 42.31 2p1b s PHE 19 CO 0.57 -0.06 0.87 0.20 -1.46 0.00 0.00 175.22 175.33 2p1b s GLY 20 N -0.21 -0.42 0.24 13.12 0.00 -1.25 -0.81 107.32 118.00 2p1b s GLY 20 Ca -0.03 1.48 -0.13 0.00 0.00 0.00 0.00 44.72 46.04 2p1b s GLY 20 CO 0.00 0.77 0.48 0.00 0.00 0.00 0.00 173.10 174.35 2p1b s GLU 22 N -4.00 1.64 0.13 0.00 2.12 -1.26 -1.46 118.70 115.86 2p1b s GLU 22 Ca 0.21 -0.55 0.09 0.00 0.36 0.00 0.00 54.97 55.08 2p1b s GLU 22 Cb -0.01 -1.43 -0.04 0.00 0.26 0.00 0.00 34.13 32.91 2p1b s GLU 22 CO 0.08 0.21 -0.17 -0.51 -0.54 0.00 0.00 175.26 174.33 2p1b s LEU 23 N 0.09 2.74 0.00 2.70 1.43 -0.48 -4.90 118.68 120.26 2p1b s LEU 23 Ca -0.04 -0.56 0.00 0.00 -1.03 0.00 0.00 54.13 52.49 2p1b s LEU 23 Cb -0.11 -1.56 0.00 0.00 0.03 0.00 0.00 46.19 44.55 2p1b s LEU 23 CO 0.02 0.17 0.00 0.29 0.23 0.00 0.00 176.35 177.06 2p1b n LYS 24 N 0.69 2.02 0.20 1.70 4.76 -1.26 -1.20 118.16 125.07 2p1b n LYS 24 Ca -0.15 0.00 0.08 0.00 -2.87 0.00 0.00 58.31 55.37 2p1b n LYS 24 Cb 0.53 0.00 0.28 0.00 -1.84 0.00 0.00 35.03 34.00 2p1b n LYS 24 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 2p1b h ALA 25 N 1.00 0.90 -1.74 7.82 0.00 -1.57 -3.40 119.26 122.27 2p1b h ALA 25 Ca 0.00 -0.25 -0.25 0.00 0.00 0.00 0.00 54.91 54.41 2p1b h ALA 25 Cb 0.00 -0.04 -0.29 0.00 0.00 0.00 0.00 17.79 17.46 2p1b h ALA 25 CO 0.00 0.35 -0.59 -0.51 0.00 0.00 0.00 179.25 178.50 2p1b s ASP 26 N -6.27 0.53 0.00 0.00 1.01 -1.26 -4.87 116.67 105.81 2p1b s ASP 26 Ca 0.03 -0.88 0.00 0.00 0.71 0.00 0.00 52.55 52.40 2p1b s ASP 26 Cb 0.09 0.97 0.00 0.00 1.01 0.00 0.00 42.92 44.99 2p1b s ASP 26 CO 0.67 -0.30 0.00 2.29 0.21 0.00 0.00 175.17 178.04 2p1b n LYS 27 N 4.85 0.00 -2.57 8.23 2.85 -1.26 -5.16 118.16 125.10 2p1b n LYS 27 Ca 0.05 0.00 -0.41 0.00 -1.05 0.00 0.00 58.31 56.91 2p1b n LYS 27 Cb 0.49 0.00 -0.04 0.00 -0.65 0.00 0.00 35.03 34.82 2p1b n LYS 27 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 2p1b s ASP 28 N 0.00 7.35 -0.19 -5.58 -0.00 -1.26 -4.37 116.67 112.62 2p1b s ASP 28 Ca 0.00 2.06 -0.14 0.00 -0.00 0.00 0.00 52.55 54.47 2p1b s ASP 28 Cb 0.00 -2.61 -0.04 0.00 -0.00 0.00 0.00 42.92 40.27 2p1b s ASP 28 CO 0.00 -0.13 0.32 -0.47 -0.00 0.00 0.00 175.17 174.90 2p1b s TYR 29 N -0.53 3.40 -0.15 4.23 5.04 -0.47 -4.97 117.35 123.91 2p1b s TYR 29 Ca 0.47 0.56 -0.04 0.00 -2.44 0.00 0.00 57.07 55.61 2p1b s TYR 29 Cb -0.29 -2.42 -0.03 0.00 0.35 0.00 0.00 41.96 39.58 2p1b s TYR 29 CO 0.35 0.10 -0.01 -1.01 -1.34 0.00 0.00 175.55 173.64 2p1b s HIS 30 N 0.93 3.10 -0.36 4.97 3.76 -1.26 -0.62 115.29 125.81 2p1b s HIS 30 Ca 0.16 -0.13 0.01 0.00 -0.15 0.00 0.00 55.06 54.95 2p1b s HIS 30 Cb -0.14 -1.96 0.10 0.00 1.11 0.00 0.00 32.58 31.69 2p1b s HIS 30 CO 0.06 0.09 0.09 0.12 -0.85 0.00 0.00 174.74 174.25 2p1b s PHE 31 N 0.17 3.60 0.14 1.40 5.36 0.44 -5.01 117.98 124.08 2p1b s PHE 31 Ca 0.00 -2.59 0.06 0.00 -0.96 0.00 0.00 56.93 53.44 2p1b s PHE 31 Cb -0.13 -2.88 -0.04 0.00 -0.34 0.00 0.00 43.02 39.63 2p1b s PHE 31 CO 0.02 -0.94 -0.13 -1.59 -1.46 0.00 0.00 175.22 171.13 2p1b s LYS 32 N 1.05 1.07 0.27 10.12 -2.85 -1.26 -1.93 119.74 126.21 2p1b s LYS 32 Ca 0.07 -1.35 0.06 0.00 -1.00 0.00 0.00 55.97 53.75 2p1b s LYS 32 Cb -0.21 -0.84 -0.02 0.00 -2.06 0.00 0.00 37.83 34.70 2p1b s LYS 32 CO -0.05 0.14 0.24 0.28 0.10 0.00 0.00 175.35 176.05 2p1b n VAL 33 N 0.19 0.00 -2.90 1.79 0.31 -1.26 -5.10 118.33 111.37 2p1b n VAL 33 Ca -0.13 -1.99 -0.12 0.00 -0.01 0.00 0.00 64.34 62.09 2p1b n VAL 33 Cb 0.59 1.00 0.04 0.00 -0.91 0.00 0.00 33.84 34.56 2p1b n VAL 33 CO 0.00 0.00 0.00 -0.90 -1.32 0.00 0.00 176.83 174.61 2p1b n ASP 34 N -1.91 -0.86 -1.55 4.52 5.75 -1.26 -5.03 116.55 116.20 2p1b n ASP 34 Ca 0.06 -3.28 0.00 0.00 -0.01 0.00 0.00 54.79 51.56 2p1b n ASP 34 Cb 0.50 0.74 0.00 0.00 -1.03 0.00 0.00 41.12 41.32 2p1b n ASP 34 CO 0.00 0.00 0.00 -0.62 -0.11 0.00 0.00 177.20 176.47 2p1b n GLU 39 N 0.23 1.84 -3.86 0.11 1.02 -1.26 -5.24 120.64 113.47 2p1b n GLU 39 Ca 0.13 0.00 -0.36 0.00 -0.02 0.00 0.00 57.16 56.90 2p1b n GLU 39 Cb 0.70 0.00 -0.06 0.00 -0.02 0.00 0.00 31.44 32.07 2p1b n GLU 39 CO 0.00 0.00 0.00 -1.01 1.18 0.00 0.00 177.13 177.30 2p1b s HIS 40 N 0.53 3.60 0.00 -0.32 3.76 -1.26 0.16 115.29 121.76 2p1b s HIS 40 Ca 0.00 0.52 0.02 0.00 -0.15 0.00 0.00 55.06 55.45 2p1b s HIS 40 Cb 0.00 -1.94 -0.01 0.00 1.11 0.00 0.00 32.58 31.74 2p1b s HIS 40 CO 0.00 0.71 -0.06 -1.14 -0.85 0.00 0.00 174.74 173.40 2p1b s GLN 41 N -1.22 0.47 -0.26 1.40 2.00 0.84 -4.43 119.66 118.44 2p1b s GLN 41 Ca 0.18 -0.29 -0.06 0.00 -2.00 0.00 0.00 55.36 53.20 2p1b s GLN 41 Cb -0.12 -0.42 -0.00 0.00 0.80 0.00 0.00 33.01 33.27 2p1b s GLN 41 CO 0.07 0.11 0.03 -1.17 -0.50 0.00 0.00 175.29 173.84 2p1b s LEU 42 N -0.35 3.46 -0.29 3.68 2.96 -0.57 0.12 118.68 127.69 2p1b s LEU 42 Ca 0.00 -0.54 -0.06 0.00 -0.22 0.00 0.00 54.13 53.31 2p1b s LEU 42 Cb -0.03 -1.83 0.01 0.00 0.50 0.00 0.00 46.19 44.84 2p1b s LEU 42 CO -0.00 -0.11 0.05 -0.55 -1.32 0.00 0.00 176.35 174.42 2p1b s SER 43 N 1.50 4.97 0.09 3.68 0.15 -0.94 0.07 113.70 123.23 2p1b s SER 43 Ca 0.04 -0.76 -0.27 0.00 0.70 0.00 0.00 55.95 55.67 2p1b s SER 43 Cb -0.16 -1.84 -0.06 0.00 -1.71 0.00 0.00 66.02 62.25 2p1b s SER 43 CO 0.01 -0.18 0.83 -0.76 1.20 0.00 0.00 173.24 174.34 2p1b s LEU 44 N 1.46 4.50 0.00 3.45 1.43 0.21 -0.65 118.68 129.08 2p1b s LEU 44 Ca 0.02 1.60 0.00 0.00 -1.03 0.00 0.00 54.13 54.72 2p1b s LEU 44 Cb -0.17 -3.36 0.00 0.00 0.03 0.00 0.00 46.19 42.69 2p1b s LEU 44 CO 0.01 0.03 0.00 0.54 0.23 0.00 0.00 176.35 177.16 2p1b n ARG 45 N 2.54 0.00 -4.36 1.70 5.12 -1.11 -1.56 116.66 118.99 2p1b n ARG 45 Ca -0.02 0.00 -0.27 0.00 -1.93 0.00 0.00 57.85 55.63 2p1b n ARG 45 Cb 0.49 0.00 -0.11 0.00 -1.16 0.00 0.00 32.46 31.69 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 2.70 -0.24 0.55 -4.23 -1.26 0.14 115.64 113.29 2p1b s THR 46 Ca 0.00 -1.85 0.02 0.00 -1.18 0.00 0.00 61.69 58.68 2p1b s THR 46 Cb 0.00 -2.31 0.06 0.00 1.34 0.00 0.00 72.50 71.59 2p1b s THR 46 CO 0.00 -0.09 -0.08 -0.69 -0.54 0.00 0.00 174.62 173.22 2p1b s VAL 47 N -1.63 1.81 0.33 2.29 1.01 0.50 -1.66 120.40 123.04 2p1b s VAL 47 Ca 0.22 -1.40 0.09 0.00 0.00 0.00 0.00 61.98 60.90 2p1b s VAL 47 Cb -0.08 -2.00 -0.05 0.00 0.00 0.00 0.00 36.38 34.24 2p1b s VAL 47 CO 0.12 -0.06 0.00 -0.44 0.00 0.00 0.00 175.10 174.71 2p1b s SER 48 N 1.27 4.19 0.01 3.32 0.01 -0.10 -1.52 113.70 120.88 2p1b s SER 48 Ca -0.07 -0.95 -0.11 0.00 1.31 0.00 0.00 55.95 56.13 2p1b s SER 48 Cb -0.19 -0.56 -0.05 0.00 0.21 0.00 0.00 66.02 65.43 2p1b s SER 48 CO -0.06 -0.20 0.35 -0.76 0.41 0.00 0.00 173.24 172.98 2p1b s LEU 49 N -3.70 4.40 0.23 2.44 1.43 -1.01 -0.12 118.68 122.36 2p1b s LEU 49 Ca 0.34 0.77 -0.15 0.00 -1.03 0.00 0.00 54.13 54.06 2p1b s LEU 49 Cb -0.01 -2.68 -0.08 0.00 0.03 0.00 0.00 46.19 43.45 2p1b s LEU 49 CO 0.19 0.27 0.64 -0.83 0.23 0.00 0.00 176.35 176.86 2p1b s GLY 50 N -1.43 2.44 0.42 -3.19 0.00 0.02 -4.84 107.32 100.74 2p1b s GLY 50 Ca 0.27 -0.03 0.26 0.00 0.00 0.00 0.00 44.72 45.21 2p1b s GLY 50 CO 0.14 0.22 1.67 0.00 0.00 0.00 0.00 173.10 175.14 2p1b h ALA 51 N 3.00 2.53 0.20 3.20 0.00 -1.98 -2.02 119.26 124.18 2p1b h ALA 51 Ca -0.48 0.10 -0.01 0.00 0.00 0.00 0.00 54.91 54.53 2p1b h ALA 51 Cb 1.18 0.15 -0.00 0.00 0.00 0.00 0.00 17.79 19.12 2p1b h ALA 51 CO 0.66 -1.09 -0.12 0.78 0.00 0.00 0.00 179.25 179.48 2p1b h GLY 52 N 0.19 -0.51 -0.76 0.00 0.00 -1.90 -3.46 103.07 96.62 2p1b h GLY 52 Ca 0.74 0.21 -0.10 0.00 0.00 0.00 0.00 47.33 48.18 2p1b h GLY 52 CO -0.39 -0.18 -0.09 0.00 0.00 0.00 0.00 176.54 175.87 2p1b n ALA 53 N -2.24 -1.34 -1.89 3.60 0.00 -0.76 -4.91 120.51 112.96 2p1b n ALA 53 Ca -0.04 0.06 -0.30 0.00 0.00 0.00 0.00 53.44 53.16 2p1b n ALA 53 Cb 0.12 -0.25 0.04 0.00 0.00 0.00 0.00 19.45 19.37 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 -0.16 2.90 -0.25 0.00 1.02 -1.26 -4.92 119.74 117.07 2p1b s LYS 54 Ca 0.10 0.46 -0.07 0.00 0.02 0.00 0.00 55.97 56.48 2p1b s LYS 54 Cb -0.14 -2.04 -0.24 0.00 -0.52 0.00 0.00 37.83 34.90 2p1b s LYS 54 CO 0.09 -1.00 3.48 -3.47 -0.92 0.00 0.00 175.35 173.53 2p1b n ASP 55 N -2.97 5.71 -4.62 2.83 2.03 -1.26 -4.70 116.55 113.56 2p1b n ASP 55 Ca 0.07 -2.48 -0.25 0.00 0.52 0.00 0.00 54.79 52.65 2p1b n ASP 55 Cb 0.57 -1.42 -0.08 0.00 -0.72 0.00 0.00 41.12 39.47 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 1.22 2.22 0.02 -0.67 -1.05 -1.26 -4.83 118.70 114.34 2p1b s GLU 56 Ca 0.66 -1.32 -0.30 0.00 -0.15 0.00 0.00 54.97 53.87 2p1b s GLU 56 Cb 0.29 -2.19 -0.09 0.00 -0.44 0.00 0.00 34.13 31.71 2p1b s GLU 56 CO -0.01 0.40 2.00 -1.17 0.95 0.00 0.00 175.26 177.43 2p1b s LEU 57 N -3.24 4.36 -0.10 1.83 2.96 -1.26 -4.59 118.68 118.64 2p1b s LEU 57 Ca 0.28 2.63 -0.01 0.00 -0.22 0.00 0.00 54.13 56.81 2p1b s LEU 57 Cb -0.08 -3.53 -0.03 0.00 0.50 0.00 0.00 46.19 43.06 2p1b s LEU 57 CO 0.18 -1.13 -0.05 -1.00 -1.32 0.00 0.00 176.35 173.03 2p1b s HIS 58 N 4.78 2.99 -0.21 5.38 3.76 0.13 -3.82 115.29 128.31 2p1b s HIS 58 Ca 0.90 -0.09 -0.00 0.00 -0.15 0.00 0.00 55.06 55.72 2p1b s HIS 58 Cb -0.42 -1.81 0.05 0.00 1.11 0.00 0.00 32.58 31.51 2p1b s HIS 58 CO 0.41 0.21 -0.05 0.42 -0.85 0.00 0.00 174.74 174.88 2p1b s ILE 59 N -0.38 1.31 -0.25 0.60 -1.09 0.11 0.03 121.20 121.52 2p1b s ILE 59 Ca 0.06 -0.97 -0.17 0.00 -2.23 0.00 0.00 60.65 57.34 2p1b s ILE 59 Cb -0.12 -1.56 -0.03 0.00 -1.58 0.00 0.00 42.46 39.16 2p1b s ILE 59 CO 0.02 -0.03 0.47 -0.69 -1.23 0.00 0.00 174.94 173.48 2p1b s VAL 60 N 1.51 5.11 0.26 2.92 1.01 -0.69 0.11 120.40 130.63 2p1b s VAL 60 Ca -0.03 0.80 0.11 0.00 0.00 0.00 0.00 61.98 62.85 2p1b s VAL 60 Cb -0.17 -3.79 -0.05 0.00 0.00 0.00 0.00 36.38 32.37 2p1b s VAL 60 CO -0.07 0.13 -0.13 -1.83 0.00 0.00 0.00 175.10 173.20 2p1b s GLU 61 N 2.10 1.92 -0.03 2.72 -1.05 0.01 -0.93 118.70 123.44 2p1b s GLU 61 Ca 0.20 -1.57 0.02 0.00 -0.15 0.00 0.00 54.97 53.47 2p1b s GLU 61 Cb -0.16 -1.95 0.01 0.00 -0.44 0.00 0.00 34.13 31.59 2p1b s GLU 61 CO 0.09 0.36 -0.08 0.00 0.95 0.00 0.00 175.26 176.58 2p1b s ALA 62 N -2.28 0.83 -0.13 -0.84 0.00 0.17 -1.41 121.76 118.10 2p1b s ALA 62 Ca 0.29 -0.27 0.01 0.00 0.00 0.00 0.00 51.96 51.99 2p1b s ALA 62 Cb -0.06 -0.35 -0.00 0.00 0.00 0.00 0.00 23.12 22.71 2p1b s ALA 62 CO 0.16 0.11 -0.18 -2.00 0.00 0.00 0.00 175.76 173.85 2p1b s GLU 63 N 0.36 3.20 0.01 0.00 2.12 -0.26 -0.36 118.70 123.77 2p1b s GLU 63 Ca -0.06 -0.78 -0.00 0.00 0.36 0.00 0.00 54.97 54.49 2p1b s GLU 63 Cb -0.10 -2.52 0.00 0.00 0.26 0.00 0.00 34.13 31.77 2p1b s GLU 63 CO 0.01 0.11 0.02 0.00 -0.54 0.00 0.00 175.26 174.85 2p1b n ALA 64 N 3.77 -0.02 -2.48 6.30 0.00 -0.61 -0.44 120.51 127.02 2p1b n ALA 64 Ca -0.19 -0.04 -0.38 0.00 0.00 0.00 0.00 53.44 52.83 2p1b n ALA 64 Cb 0.52 0.03 -0.06 0.00 0.00 0.00 0.00 19.45 19.95 2p1b n ALA 64 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.50 175.86 2p1b s MET 65 N -2.01 4.24 0.00 0.00 -1.94 -1.26 0.13 119.30 118.45 2p1b s MET 65 Ca 0.01 0.64 0.00 0.00 -1.71 0.00 0.00 55.69 54.63 2p1b s MET 65 Cb -0.00 -3.32 0.00 0.00 2.01 0.00 0.00 34.83 33.52 2p1b s MET 65 CO 0.00 0.44 0.00 0.27 -0.01 0.00 0.00 175.02 175.72 2p1b n ASN 66 N 2.54 0.00 0.20 3.03 0.23 -0.21 -4.88 115.26 116.16 2p1b n ASN 66 Ca -0.09 -0.89 0.06 0.00 -0.53 0.00 0.00 54.58 53.13 2p1b n ASN 66 Cb 0.51 0.00 0.39 0.00 -2.08 0.00 0.00 39.78 38.60 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 -0.19 0.00 -0.33 -2.53 3.20 -1.99 -2.76 116.97 112.37 2p1b h TYR 67 Ca 0.00 0.00 -0.06 0.00 3.14 0.00 0.00 58.73 61.81 2p1b h TYR 67 Cb 0.00 0.00 -0.04 0.00 1.54 0.00 0.00 36.73 38.23 2p1b h TYR 67 CO 0.00 0.34 0.08 0.39 -1.64 0.00 0.00 178.16 177.33 2p1b n GLU 68 N -3.62 2.56 0.00 1.82 -0.58 -1.26 -4.88 120.64 114.69 2p1b n GLU 68 Ca -0.01 -1.50 0.00 0.00 -0.42 0.00 0.00 57.16 55.24 2p1b n GLU 68 Cb 0.46 -1.80 0.00 0.00 -0.57 0.00 0.00 31.44 29.53 2p1b n GLU 68 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 2p1b n GLY 69 N 0.15 1.62 3.78 0.62 0.00 -1.04 -4.95 105.19 105.37 2p1b n GLY 69 Ca 0.17 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.83 2p1b n GLY 69 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2p1b s SER 70 N -0.44 6.37 0.42 1.61 0.01 -1.26 -4.57 113.70 115.82 2p1b s SER 70 Ca 0.00 2.08 -0.17 0.00 1.31 0.00 0.00 55.95 59.17 2p1b s SER 70 Cb 0.00 -2.58 -0.09 0.00 0.21 0.00 0.00 66.02 63.56 2p1b s SER 70 CO 0.00 -0.77 0.87 -2.16 0.41 0.00 0.00 173.24 171.59 2p1b s PRO 71 N -2.87 4.04 0.09 12.44 0.04 -1.26 -1.04 135.00 146.44 2p1b s PRO 71 Ca 0.64 0.87 -0.01 0.00 0.04 0.00 0.00 61.00 62.54 2p1b s PRO 71 Cb -0.22 -2.27 -0.04 0.00 0.04 0.00 0.00 34.50 32.01 2p1b s PRO 71 CO 0.27 -0.03 -0.01 0.96 0.04 0.00 0.00 177.00 178.23 2p1b s ILE 72 N -2.25 0.26 -0.19 0.56 -4.36 0.35 -4.85 121.20 110.72 2p1b s ILE 72 Ca 0.58 -1.86 -0.07 0.00 -0.26 0.00 0.00 60.65 59.03 2p1b s ILE 72 Cb -0.10 -1.73 -0.04 0.00 1.25 0.00 0.00 42.46 41.84 2p1b s ILE 72 CO 0.21 -0.79 0.06 -0.54 0.24 0.00 0.00 174.94 174.12 2p1b s LYS 73 N -3.95 3.95 0.05 0.37 1.02 -1.26 -1.58 119.74 118.34 2p1b s LYS 73 Ca 0.14 -0.36 0.05 0.00 0.02 0.00 0.00 55.97 55.83 2p1b s LYS 73 Cb 0.07 -3.22 -0.02 0.00 -0.52 0.00 0.00 37.83 34.14 2p1b s LYS 73 CO -0.05 0.23 -0.15 0.08 -0.92 0.00 0.00 175.35 174.54 2p1b s VAL 74 N 0.48 1.21 -0.37 3.17 1.01 0.51 -4.97 120.40 121.43 2p1b s VAL 74 Ca 0.03 -1.12 -0.16 0.00 0.00 0.00 0.00 61.98 60.73 2p1b s VAL 74 Cb -0.13 -1.10 0.00 0.00 0.00 0.00 0.00 36.38 35.15 2p1b s VAL 74 CO 0.01 -0.03 0.38 -0.89 0.00 0.00 0.00 175.10 174.57 2p1b s THR 75 N -0.95 5.15 0.05 3.92 2.01 -1.26 0.46 115.64 125.02 2p1b s THR 75 Ca 0.02 -0.14 -0.18 0.00 0.31 0.00 0.00 61.69 61.69 2p1b s THR 75 Cb -0.09 -3.90 -0.15 0.00 0.01 0.00 0.00 72.50 68.38 2p1b s THR 75 CO 0.02 -0.21 1.30 -0.07 -0.69 0.00 0.00 174.62 174.97 2p1b h LEU 76 N 8.83 0.57 -7.30 4.42 3.38 -1.37 -3.48 115.31 120.36 2p1b h LEU 76 Ca -0.29 -0.56 0.09 0.00 0.09 0.00 0.00 57.88 57.22 2p1b h LEU 76 Cb 1.13 -0.17 -0.11 0.00 0.09 0.00 0.00 40.66 41.60 2p1b h LEU 76 CO 0.73 1.03 0.39 0.00 0.09 0.00 0.00 178.44 180.68 2p1b s ALA 77 N -4.00 -1.65 -0.15 1.53 0.00 -1.16 -5.03 121.76 111.30 2p1b s ALA 77 Ca -0.13 0.49 -0.00 0.00 0.00 0.00 0.00 51.96 52.32 2p1b s ALA 77 Cb 0.06 0.64 0.03 0.00 0.00 0.00 0.00 23.12 23.85 2p1b s ALA 77 CO 0.80 -0.85 -0.09 0.99 0.00 0.00 0.00 175.76 176.62 2p1b s THR 78 N -3.41 1.26 0.15 0.00 2.01 -1.26 -1.70 115.64 112.69 2p1b s THR 78 Ca 0.07 -0.58 0.10 0.00 0.31 0.00 0.00 61.69 61.59 2p1b s THR 78 Cb -0.02 -1.31 -0.04 0.00 0.01 0.00 0.00 72.50 71.14 2p1b s THR 78 CO -0.05 0.28 -0.21 -0.76 -0.69 0.00 0.00 174.62 173.19 2p1b s LEU 79 N 1.59 2.57 -0.23 4.42 1.43 0.10 -4.96 118.68 123.61 2p1b s LEU 79 Ca 0.03 -0.69 -0.04 0.00 -1.03 0.00 0.00 54.13 52.39 2p1b s LEU 79 Cb -0.14 -1.37 0.12 0.00 0.03 0.00 0.00 46.19 44.82 2p1b s LEU 79 CO -0.09 0.15 0.38 -0.75 0.23 0.00 0.00 176.35 176.28 2p1b s LYS 80 N -2.35 0.33 0.20 1.70 2.20 -0.75 0.22 119.74 121.29 2p1b s LYS 80 Ca 0.19 0.67 -0.12 0.00 -0.36 0.00 0.00 55.97 56.34 2p1b s LYS 80 Cb -0.09 -0.26 0.25 0.00 -1.51 0.00 0.00 37.83 36.21 2p1b s LYS 80 CO 0.10 -0.53 1.28 -0.12 -0.36 0.00 0.00 175.35 175.72 2p1b n MET 81 N 5.37 -0.16 -0.10 4.03 0.00 -1.26 0.20 117.12 125.19 2p1b n MET 81 Ca -0.05 1.28 0.01 0.00 -0.00 0.00 0.00 57.70 58.94 2p1b n MET 81 Cb 0.50 -1.90 0.05 0.00 0.00 0.00 0.00 33.22 31.87 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 -5.25 1.28 0.06 6.12 3.41 -1.26 -4.11 113.62 113.87 2p1b n SER 82 Ca 0.10 -2.09 0.00 0.00 -0.26 0.00 0.00 58.87 56.62 2p1b n SER 82 Cb 0.35 -0.37 0.00 0.00 -0.26 0.00 0.00 64.21 63.94 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 -0.01 0.08 -3.46 -3.33 0.31 0.11 -5.04 118.33 107.00 2p1b n VAL 83 Ca 0.04 0.03 -0.28 0.00 -0.01 0.00 0.00 64.34 64.12 2p1b n VAL 83 Cb 0.28 -0.38 -0.12 0.00 -0.91 0.00 0.00 33.84 32.71 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 -1.43 0.51 0.18 5.55 0.74 0.13 -4.99 119.66 120.35 2p1b s GLN 84 Ca 0.00 -1.17 -0.05 0.00 0.05 0.00 0.00 55.36 54.19 2p1b s GLN 84 Cb 0.00 -1.21 0.09 0.00 1.10 0.00 0.00 33.01 32.99 2p1b s GLN 84 CO 0.00 -1.19 1.51 -1.35 -0.55 0.00 0.00 175.29 173.72 2p1b h PRO 85 N 7.19 0.65 -6.06 1.67 0.11 -1.71 -1.99 132.00 131.86 2p1b h PRO 85 Ca 0.03 -0.38 -0.63 0.00 0.11 0.00 0.00 66.00 65.13 2p1b h PRO 85 Cb 0.98 0.03 -0.30 0.00 0.11 0.00 0.00 31.00 31.82 2p1b h PRO 85 CO 0.27 0.99 -0.86 0.99 -0.21 0.00 0.00 178.00 179.18 2p1b s THR 86 N -4.14 1.74 -0.06 -1.15 2.01 -1.26 -2.39 115.64 110.39 2p1b s THR 86 Ca -0.08 -0.93 0.03 0.00 0.31 0.00 0.00 61.69 61.01 2p1b s THR 86 Cb 0.11 -1.46 0.01 0.00 0.01 0.00 0.00 72.50 71.17 2p1b s THR 86 CO 0.85 0.49 -0.15 -0.69 -0.69 0.00 0.00 174.62 174.43 2p1b s VAL 87 N -0.42 1.30 -0.12 3.82 1.01 -0.58 -5.00 120.40 120.42 2p1b s VAL 87 Ca 0.06 -0.60 -0.01 0.00 0.00 0.00 0.00 61.98 61.43 2p1b s VAL 87 Cb -0.09 -1.16 -0.02 0.00 0.00 0.00 0.00 36.38 35.11 2p1b s VAL 87 CO -0.00 0.39 -0.08 -0.55 0.00 0.00 0.00 175.10 174.86 2p1b s SER 88 N 0.43 4.51 0.00 3.32 0.15 -1.26 -0.37 113.70 120.48 2p1b s SER 88 Ca -0.12 -0.15 0.17 0.00 0.70 0.00 0.00 55.95 56.56 2p1b s SER 88 Cb -0.14 -1.51 0.13 0.00 -1.71 0.00 0.00 66.02 62.79 2p1b s SER 88 CO 0.04 0.24 1.05 0.18 1.20 0.00 0.00 173.24 175.94 2p1b n LEU 89 N 3.07 2.43 -4.10 3.45 4.77 0.12 -5.00 117.00 121.75 2p1b n LEU 89 Ca -0.18 -1.00 -0.31 0.00 -0.03 0.00 0.00 56.01 54.49 2p1b n LEU 89 Cb 0.53 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.59 2p1b n LEU 89 CO 0.30 0.43 -0.11 0.61 -1.33 0.00 0.00 177.39 177.29 2p1b n GLY 90 N 0.98 -0.35 1.03 -0.72 0.00 -1.25 -3.51 105.19 101.37 2p1b n GLY 90 Ca 0.10 0.15 0.00 0.00 0.00 0.00 0.00 46.02 46.27 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 -1.68 0.64 3.59 -0.02 0.00 -0.60 -4.99 105.19 102.13 2p1b n GLY 91 Ca -0.09 -0.39 -0.42 0.00 0.00 0.00 0.00 46.02 45.12 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 -2.77 2.48 0.05 1.61 5.99 -0.66 -4.73 117.98 119.96 2p1b s PHE 92 Ca 0.00 0.54 -0.22 0.00 0.00 0.00 0.00 56.93 57.24 2p1b s PHE 92 Cb 0.00 -4.42 -0.06 0.00 0.00 0.00 0.00 43.02 38.54 2p1b s PHE 92 CO 0.00 -1.76 0.67 -1.21 -0.00 0.00 0.00 175.22 172.93 2p1b s GLU 93 N 5.07 4.39 -0.02 10.12 2.02 -1.26 -0.62 118.70 138.41 2p1b s GLU 93 Ca 0.51 0.91 0.03 0.00 0.02 0.00 0.00 54.97 56.43 2p1b s GLU 93 Cb -0.10 -3.32 -0.00 0.00 0.10 0.00 0.00 34.13 30.81 2p1b s GLU 93 CO 0.28 0.42 -0.09 0.42 0.02 0.00 0.00 175.26 176.31 2p1b s ILE 94 N -0.45 0.71 -0.15 -1.63 1.01 0.11 -4.99 121.20 115.81 2p1b s ILE 94 Ca 0.34 -0.35 -0.19 0.00 0.00 0.00 0.00 60.65 60.44 2p1b s ILE 94 Cb -0.20 -0.62 -0.03 0.00 0.01 0.00 0.00 42.46 41.62 2p1b s ILE 94 CO 0.21 0.21 0.54 -0.89 0.00 0.00 0.00 174.94 175.02 2p1b s THR 95 N 0.00 5.11 0.85 2.92 2.01 -1.26 -1.52 115.64 123.76 2p1b s THR 95 Ca 0.00 1.05 -0.11 0.00 0.31 0.00 0.00 61.69 62.94 2p1b s THR 95 Cb -0.06 -3.87 0.10 0.00 0.01 0.00 0.00 72.50 68.68 2p1b s THR 95 CO -0.00 0.23 1.09 -2.16 -0.69 0.00 0.00 174.62 173.09 2p1b s PRO 96 N 1.21 1.59 0.58 4.92 0.04 -1.26 -4.51 135.00 137.57 2p1b s PRO 96 Ca 0.27 0.94 -0.15 0.00 0.04 0.00 0.00 61.00 62.10 2p1b s PRO 96 Cb -0.16 -1.84 -0.05 0.00 0.04 0.00 0.00 34.50 32.50 2p1b s PRO 96 CO 0.11 -2.04 1.03 -1.25 0.04 0.00 0.00 177.00 174.89 2p1b s PRO 97 N -4.92 3.51 0.02 0.56 0.04 -1.26 -5.03 135.00 127.92 2p1b s PRO 97 Ca 0.63 1.09 0.00 0.00 0.04 0.00 0.00 61.00 62.76 2p1b s PRO 97 Cb -0.18 -2.06 -0.02 0.00 0.04 0.00 0.00 34.50 32.28 2p1b s PRO 97 CO 0.57 -0.65 -0.03 0.54 0.04 0.00 0.00 177.00 177.47 2p1b s VAL 98 N -2.58 0.13 0.02 -0.36 0.11 -0.81 -4.53 120.40 112.38 2p1b s VAL 98 Ca 0.61 -0.97 0.08 0.00 -2.93 0.00 0.00 61.98 58.78 2p1b s VAL 98 Cb -0.14 -0.34 -0.03 0.00 -1.53 0.00 0.00 36.38 34.34 2p1b s VAL 98 CO 0.37 -0.52 -0.23 -0.69 -3.33 0.00 0.00 175.10 170.70 2p1b s VAL 99 N -1.60 2.38 -0.20 2.04 1.01 0.42 -0.42 120.40 124.03 2p1b s VAL 99 Ca -0.15 -1.21 0.01 0.00 0.00 0.00 0.00 61.98 60.64 2p1b s VAL 99 Cb -0.09 -1.93 0.03 0.00 0.00 0.00 0.00 36.38 34.39 2p1b s VAL 99 CO -0.01 0.43 -0.18 -0.76 0.00 0.00 0.00 175.10 174.58 2p1b s LEU 100 N -1.10 2.45 0.24 3.92 1.43 0.21 -1.10 118.68 124.73 2p1b s LEU 100 Ca 0.12 -0.83 0.01 0.00 -1.03 0.00 0.00 54.13 52.40 2p1b s LEU 100 Cb -0.10 -1.50 -0.05 0.00 0.03 0.00 0.00 46.19 44.57 2p1b s LEU 100 CO 0.02 -0.05 0.08 0.00 0.23 0.00 0.00 176.35 176.63 2p1b s ARG 101 N 1.24 1.36 -0.45 1.70 1.70 -0.50 -1.37 118.95 122.63 2p1b s ARG 101 Ca 0.02 -1.73 -0.13 0.00 -0.47 0.00 0.00 55.73 53.42 2p1b s ARG 101 Cb -0.15 -0.29 0.08 0.00 -0.57 0.00 0.00 34.95 34.02 2p1b s ARG 101 CO -0.11 -0.26 0.34 -1.17 -1.08 0.00 0.00 175.30 173.02 2p1b s LEU 102 N -3.29 5.45 0.11 -1.89 2.96 -1.26 -0.81 118.68 119.95 2p1b s LEU 102 Ca 0.35 -1.42 -0.21 0.00 -0.22 0.00 0.00 54.13 52.64 2p1b s LEU 102 Cb 0.07 -2.10 -0.09 0.00 0.50 0.00 0.00 46.19 44.57 2p1b s LEU 102 CO 0.12 -0.61 1.74 0.50 -1.32 0.00 0.00 176.35 176.78 2p1b h LYS 103 N 8.61 0.20 -3.10 1.98 3.64 -0.67 -3.44 116.57 123.78 2p1b h LYS 103 Ca -0.26 -0.02 -0.14 0.00 -1.27 0.00 0.00 60.65 58.97 2p1b h LYS 103 Cb 1.10 -0.04 -0.22 0.00 -0.41 0.00 0.00 32.23 32.65 2p1b h LYS 103 CO 0.83 0.16 -0.35 0.00 -2.27 0.00 0.00 179.45 177.82 2p1b n GLY 105 N 2.04 1.12 0.00 0.00 0.00 -1.25 0.06 105.19 107.16 2p1b n GLY 105 Ca -0.18 -2.25 0.00 0.00 0.00 0.00 0.00 46.02 43.60 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 0.28 0.00 1.61 3.41 -1.26 -4.33 113.62 113.33 2p1b n SER 106 Ca 0.00 -0.91 0.00 0.00 -0.26 0.00 0.00 58.87 57.70 2p1b n SER 106 Cb 0.00 0.04 0.00 0.00 -0.26 0.00 0.00 64.21 63.99 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 0.04 0.79 3.63 5.00 0.00 -1.26 -1.90 105.19 111.48 2p1b n GLY 107 Ca 0.00 -0.73 -0.41 0.00 0.00 0.00 0.00 46.02 44.89 2p1b n GLY 107 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2p1b n PRO 108 N 0.00 1.38 -3.81 1.61 -0.04 -1.26 -3.01 135.00 129.88 2p1b n PRO 108 Ca 0.00 0.50 -0.28 0.00 -0.04 0.00 0.00 63.50 63.69 2p1b n PRO 108 Cb 0.00 -2.13 -0.16 0.00 -0.04 0.00 0.00 33.50 31.16 2p1b n PRO 108 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 2p1b s VAL 109 N -1.31 0.80 0.26 0.52 1.01 -0.34 -0.80 120.40 120.54 2p1b s VAL 109 Ca 0.65 -0.58 -0.18 0.00 0.00 0.00 0.00 61.98 61.87 2p1b s VAL 109 Cb -0.52 -1.14 -0.09 0.00 0.00 0.00 0.00 36.38 34.64 2p1b s VAL 109 CO 0.55 -0.04 0.73 -1.00 0.00 0.00 0.00 175.10 175.34 2p1b s HIS 110 N 1.75 3.55 -0.10 5.22 3.76 0.84 -1.38 115.29 128.92 2p1b s HIS 110 Ca -0.00 1.33 -0.02 0.00 -0.15 0.00 0.00 55.06 56.22 2p1b s HIS 110 Cb -0.16 -2.59 0.03 0.00 1.11 0.00 0.00 32.58 30.97 2p1b s HIS 110 CO -0.07 0.25 0.01 0.42 -0.85 0.00 0.00 174.74 174.49 2p1b s ILE 111 N -1.69 0.43 0.26 0.60 1.01 -0.53 -0.92 121.20 120.35 2p1b s ILE 111 Ca 0.47 -0.04 0.04 0.00 0.00 0.00 0.00 60.65 61.13 2p1b s ILE 111 Cb -0.14 -0.66 0.04 0.00 0.01 0.00 0.00 42.46 41.71 2p1b s ILE 111 CO 0.20 0.16 0.36 -1.54 0.00 0.00 0.00 174.94 174.12 2p1b n SER 112 N 5.12 0.94 0.00 3.58 3.41 -0.66 -1.01 113.62 125.00 2p1b n SER 112 Ca -0.08 -1.68 0.00 0.00 -0.26 0.00 0.00 58.87 56.85 2p1b n SER 112 Cb 0.49 -0.19 0.00 0.00 -0.26 0.00 0.00 64.21 64.26 2p1b n SER 112 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2p1b n GLY 113 N 1.87 0.16 3.44 5.00 0.00 0.01 -2.76 105.19 112.91 2p1b n GLY 113 Ca 0.07 -1.69 -0.23 0.00 0.00 0.00 0.00 46.02 44.18 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 -1.94 1.61 -0.42 1.61 -0.21 0.18 -0.94 119.66 119.54 2p1b s GLN 114 Ca 0.00 -1.73 -0.00 0.00 0.02 0.00 0.00 55.36 53.64 2p1b s GLN 114 Cb 0.00 -1.64 0.12 0.00 1.00 0.00 0.00 33.01 32.49 2p1b s GLN 114 CO 0.00 0.30 0.20 -1.58 -2.12 0.00 0.00 175.29 172.09 2p1b s HIS 115 N -2.60 3.59 0.15 0.91 5.65 0.21 -2.21 115.29 120.98 2p1b s HIS 115 Ca 0.28 -2.67 -0.26 0.00 0.25 0.00 0.00 55.06 52.66 2p1b s HIS 115 Cb -0.04 -3.11 -0.08 0.00 -1.18 0.00 0.00 32.58 28.17 2p1b s HIS 115 CO 0.13 -0.93 0.78 -0.51 -0.65 0.00 0.00 174.74 173.56 2p1b s LEU 116 N 0.82 4.57 0.01 8.88 1.43 0.12 -1.87 118.68 132.64 2p1b s LEU 116 Ca 0.11 1.63 0.02 0.00 -1.03 0.00 0.00 54.13 54.86 2p1b s LEU 116 Cb -0.22 -3.30 -0.01 0.00 0.03 0.00 0.00 46.19 42.69 2p1b s LEU 116 CO -0.05 0.17 -0.08 -0.69 0.23 0.00 0.00 176.35 175.93 2p1b s VAL 117 N -0.93 0.58 0.00 -1.59 1.01 -0.71 -0.11 120.40 118.65 2p1b s VAL 117 Ca 0.37 -0.56 0.00 0.00 0.00 0.00 0.00 61.98 61.78 2p1b s VAL 117 Cb -0.23 -0.54 0.00 0.00 0.00 0.00 0.00 36.38 35.61 2p1b s VAL 117 CO 0.26 -0.01 0.00 0.00 0.00 0.00 0.00 175.10 175.35