#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 2.38 0.14 1.69 6.03 -1.26 -0.86 114.94 123.07 2p1b s ASN 16 Ca 0.00 -0.41 0.08 0.00 -1.03 0.00 0.00 52.86 51.50 2p1b s ASN 16 Cb 0.00 -0.24 -0.04 0.00 -3.03 0.00 0.00 41.25 37.94 2p1b s ASN 16 CO 0.00 0.22 -0.19 -0.31 -2.03 0.00 0.00 177.10 174.79 2p1b s TYR 17 N -0.57 1.79 0.13 1.54 1.51 -0.42 -4.93 117.35 116.40 2p1b s TYR 17 Ca 0.08 -0.45 -0.30 0.00 -1.01 0.00 0.00 57.07 55.38 2p1b s TYR 17 Cb -0.08 -0.93 -0.06 0.00 -0.11 0.00 0.00 41.96 40.78 2p1b s TYR 17 CO 0.00 0.28 0.95 -1.17 -1.11 0.00 0.00 175.55 174.50 2p1b s LEU 18 N -2.38 4.53 -0.01 -1.29 0.20 -1.26 0.10 118.68 118.57 2p1b s LEU 18 Ca 0.12 1.82 0.08 0.00 0.69 0.00 0.00 54.13 56.83 2p1b s LEU 18 Cb -0.07 -3.58 -0.02 0.00 -0.43 0.00 0.00 46.19 42.08 2p1b s LEU 18 CO 0.06 -0.02 -0.25 0.12 -0.29 0.00 0.00 176.35 175.97 2p1b s PHE 19 N -0.22 2.22 -0.36 5.38 5.36 -0.66 -4.75 117.98 124.94 2p1b s PHE 19 Ca 0.46 -0.42 0.03 0.00 -0.96 0.00 0.00 56.93 56.04 2p1b s PHE 19 Cb -0.24 -1.41 0.19 0.00 -0.34 0.00 0.00 43.02 41.22 2p1b s PHE 19 CO 0.30 -0.01 0.72 0.20 -1.46 0.00 0.00 175.22 174.96 2p1b s GLY 20 N -0.68 -1.29 0.83 13.12 0.00 -1.26 -1.87 107.32 116.17 2p1b s GLY 20 Ca 0.10 0.73 -0.12 0.00 0.00 0.00 0.00 44.72 45.43 2p1b s GLY 20 CO -0.00 3.81 1.19 0.00 0.00 0.00 0.00 173.10 178.09 2p1b s GLU 22 N -5.60 0.10 -0.10 0.00 2.12 -1.26 -2.96 118.70 111.00 2p1b s GLU 22 Ca 0.65 0.66 -0.00 0.00 0.36 0.00 0.00 54.97 56.64 2p1b s GLU 22 Cb -0.09 -0.15 -0.02 0.00 0.26 0.00 0.00 34.13 34.12 2p1b s GLU 22 CO 0.49 -0.30 -0.09 -0.51 -0.54 0.00 0.00 175.26 174.31 2p1b s LEU 23 N 2.36 2.98 -0.07 2.70 1.43 -0.67 -4.88 118.68 122.54 2p1b s LEU 23 Ca 0.02 -0.17 0.01 0.00 -1.03 0.00 0.00 54.13 52.96 2p1b s LEU 23 Cb -0.12 -1.67 0.02 0.00 0.03 0.00 0.00 46.19 44.45 2p1b s LEU 23 CO -0.07 0.25 -0.07 -0.54 0.23 0.00 0.00 176.35 176.15 2p1b s LYS 24 N -0.16 1.18 0.00 1.70 1.02 -1.26 -2.14 119.74 120.07 2p1b s LYS 24 Ca 0.01 -0.19 0.00 0.00 0.02 0.00 0.00 55.97 55.81 2p1b s LYS 24 Cb -0.13 -1.15 0.00 0.00 -0.52 0.00 0.00 37.83 36.02 2p1b s LYS 24 CO 0.03 -0.11 0.00 0.00 -0.92 0.00 0.00 175.35 174.35 2p1b n ALA 25 N 4.29 0.00 -1.09 5.17 0.00 -1.18 0.27 120.51 127.96 2p1b n ALA 25 Ca -0.20 0.00 0.07 0.00 0.00 0.00 0.00 53.44 53.31 2p1b n ALA 25 Cb 0.51 0.00 0.10 0.00 0.00 0.00 0.00 19.45 20.06 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 0.00 1.88 -4.84 0.00 8.00 -1.26 -4.74 116.55 115.59 2p1b n ASP 26 Ca 0.00 -2.74 -0.37 0.00 0.71 0.00 0.00 54.79 52.39 2p1b n ASP 26 Cb 0.00 -0.33 -0.06 0.00 -0.02 0.00 0.00 41.12 40.71 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 -2.13 3.77 -0.09 -1.24 2.20 0.75 -5.09 119.74 117.91 2p1b s LYS 27 Ca 0.22 0.15 0.04 0.00 -0.36 0.00 0.00 55.97 56.03 2p1b s LYS 27 Cb 0.20 -3.23 0.00 0.00 -1.51 0.00 0.00 37.83 33.28 2p1b s LYS 27 CO 0.02 0.67 -0.22 -0.51 -0.36 0.00 0.00 175.35 174.96 2p1b s ASP 28 N -0.87 2.80 0.09 1.43 1.01 -1.26 -4.11 116.67 115.76 2p1b s ASP 28 Ca 0.19 -0.50 -0.19 0.00 0.71 0.00 0.00 52.55 52.77 2p1b s ASP 28 Cb -0.14 -1.21 -0.07 0.00 1.01 0.00 0.00 42.92 42.51 2p1b s ASP 28 CO 0.08 0.14 0.57 -0.47 0.21 0.00 0.00 175.17 175.71 2p1b s TYR 29 N 0.34 3.77 -0.29 4.23 5.04 -0.77 -4.97 117.35 124.70 2p1b s TYR 29 Ca -0.16 1.25 0.02 0.00 -2.44 0.00 0.00 57.07 55.74 2p1b s TYR 29 Cb -0.17 -2.48 0.08 0.00 0.35 0.00 0.00 41.96 39.74 2p1b s TYR 29 CO 0.07 0.55 -0.01 -1.01 -1.34 0.00 0.00 175.55 173.81 2p1b s HIS 30 N -1.19 3.00 -0.17 4.97 3.76 -1.26 -2.21 115.29 122.20 2p1b s HIS 30 Ca 0.31 -2.33 -0.13 0.00 -0.15 0.00 0.00 55.06 52.76 2p1b s HIS 30 Cb -0.19 -2.15 -0.05 0.00 1.11 0.00 0.00 32.58 31.31 2p1b s HIS 30 CO 0.19 -0.87 0.28 0.12 -0.85 0.00 0.00 174.74 173.60 2p1b s PHE 31 N 1.18 3.45 -0.06 1.40 5.36 0.39 -4.99 117.98 124.70 2p1b s PHE 31 Ca 0.01 0.56 -0.30 0.00 -0.96 0.00 0.00 56.93 56.24 2p1b s PHE 31 Cb -0.19 -2.33 0.11 0.00 -0.34 0.00 0.00 43.02 40.28 2p1b s PHE 31 CO -0.09 0.24 0.96 -1.59 -1.46 0.00 0.00 175.22 173.28 2p1b s LYS 32 N 0.48 0.70 0.00 10.12 -2.85 -1.26 -0.78 119.74 126.14 2p1b s LYS 32 Ca 0.16 -0.19 0.00 0.00 -1.00 0.00 0.00 55.97 54.93 2p1b s LYS 32 Cb -0.13 0.32 0.00 0.00 -2.06 0.00 0.00 37.83 35.97 2p1b s LYS 32 CO 0.03 -0.29 0.00 0.28 0.10 0.00 0.00 175.35 175.47 2p1b n VAL 33 N -0.05 0.00 0.00 1.79 0.31 -1.26 -5.08 118.33 114.04 2p1b n VAL 33 Ca -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.25 2p1b n VAL 33 Cb 0.61 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.54 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 0.00 0.00 -0.28 4.52 5.75 -1.26 -5.07 116.55 120.21 2p1b n ASP 34 Ca 0.00 0.00 0.09 0.00 -0.01 0.00 0.00 54.79 54.87 2p1b n ASP 34 Cb 0.00 0.00 0.22 0.00 -1.03 0.00 0.00 41.12 40.31 2p1b n ASP 34 CO 0.00 0.00 0.00 -0.33 -0.11 0.00 0.00 177.20 176.76 2p1b h GLU 39 N 0.00 0.13 -5.09 0.11 5.08 -1.94 -3.57 114.58 109.31 2p1b h GLU 39 Ca 0.00 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 2p1b h GLU 39 Cb 0.00 -0.03 -0.06 0.00 0.50 0.00 0.00 28.75 29.16 2p1b h GLU 39 CO 0.00 0.09 -0.97 0.72 -1.00 0.00 0.00 179.01 177.85 2p1b n HIS 40 N -5.31 -3.19 -4.33 4.33 8.25 -1.26 -4.94 115.22 108.77 2p1b n HIS 40 Ca 0.17 1.87 -0.25 0.00 -0.26 0.00 0.00 57.72 59.26 2p1b n HIS 40 Cb 0.57 -3.00 -0.13 0.00 1.12 0.00 0.00 29.99 28.56 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 -0.44 1.17 -0.28 -0.41 2.00 0.68 -4.34 119.66 118.05 2p1b s GLN 41 Ca -0.14 -1.16 -0.04 0.00 -2.00 0.00 0.00 55.36 52.02 2p1b s GLN 41 Cb 0.01 -1.45 0.02 0.00 0.80 0.00 0.00 33.01 32.39 2p1b s GLN 41 CO 0.37 0.34 0.02 -1.17 -0.50 0.00 0.00 175.29 174.35 2p1b s LEU 42 N -1.86 3.61 -0.39 3.68 2.96 -0.49 -0.28 118.68 125.91 2p1b s LEU 42 Ca 0.07 -0.82 -0.07 0.00 -0.22 0.00 0.00 54.13 53.09 2p1b s LEU 42 Cb -0.10 -1.78 0.07 0.00 0.50 0.00 0.00 46.19 44.88 2p1b s LEU 42 CO 0.04 -0.18 0.20 -0.55 -1.32 0.00 0.00 176.35 174.55 2p1b s SER 43 N 1.41 5.46 0.36 3.68 0.15 -0.99 0.15 113.70 123.91 2p1b s SER 43 Ca 0.01 -1.50 -0.25 0.00 0.70 0.00 0.00 55.95 54.90 2p1b s SER 43 Cb -0.17 -1.92 -0.09 0.00 -1.71 0.00 0.00 66.02 62.13 2p1b s SER 43 CO -0.00 -0.48 1.02 -0.76 1.20 0.00 0.00 173.24 174.22 2p1b s LEU 44 N 1.36 4.27 0.00 3.45 1.43 0.57 -0.12 118.68 129.64 2p1b s LEU 44 Ca 0.02 2.00 0.00 0.00 -1.03 0.00 0.00 54.13 55.12 2p1b s LEU 44 Cb -0.22 -4.05 0.00 0.00 0.03 0.00 0.00 46.19 41.95 2p1b s LEU 44 CO 0.01 -0.29 0.00 0.54 0.23 0.00 0.00 176.35 176.84 2p1b n ARG 45 N 0.33 0.00 -4.85 1.70 5.12 0.55 -0.62 116.66 118.90 2p1b n ARG 45 Ca 0.03 0.00 -0.30 0.00 -1.93 0.00 0.00 57.85 55.65 2p1b n ARG 45 Cb 0.49 -0.03 -0.14 0.00 -1.16 0.00 0.00 32.46 31.62 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 -0.16 2.27 -0.15 0.55 -4.23 -1.20 0.11 115.64 112.83 2p1b s THR 46 Ca 0.00 -1.37 -0.00 0.00 -1.18 0.00 0.00 61.69 59.14 2p1b s THR 46 Cb 0.00 -1.90 -0.01 0.00 1.34 0.00 0.00 72.50 71.93 2p1b s THR 46 CO 0.00 0.35 -0.14 -0.69 -0.54 0.00 0.00 174.62 173.60 2p1b s VAL 47 N -0.84 2.84 0.04 2.29 1.01 0.12 -1.39 120.40 124.48 2p1b s VAL 47 Ca 0.12 -0.72 -0.16 0.00 0.00 0.00 0.00 61.98 61.23 2p1b s VAL 47 Cb -0.10 -2.20 0.03 0.00 0.00 0.00 0.00 36.38 34.10 2p1b s VAL 47 CO 0.03 0.51 0.35 -0.94 0.00 0.00 0.00 175.10 175.05 2p1b s SER 48 N 0.69 -0.20 0.54 3.32 1.04 -0.23 -0.55 113.70 118.32 2p1b s SER 48 Ca -0.07 -0.09 -0.15 0.00 0.48 0.00 0.00 55.95 56.12 2p1b s SER 48 Cb -0.15 0.39 -0.07 0.00 0.10 0.00 0.00 66.02 66.28 2p1b s SER 48 CO 0.02 -0.63 1.00 -0.76 0.98 0.00 0.00 173.24 173.85 2p1b s LEU 49 N -2.00 3.53 0.42 2.42 1.43 -0.73 0.72 118.68 124.47 2p1b s LEU 49 Ca -0.05 1.56 0.07 0.00 -1.03 0.00 0.00 54.13 54.67 2p1b s LEU 49 Cb -0.01 -4.50 -0.04 0.00 0.03 0.00 0.00 46.19 41.67 2p1b s LEU 49 CO -0.03 -0.69 0.23 -0.83 0.23 0.00 0.00 176.35 175.26 2p1b s GLY 50 N -3.28 2.31 0.09 -3.19 0.00 -0.47 -4.73 107.32 98.06 2p1b s GLY 50 Ca 0.58 -2.01 -0.18 0.00 0.00 0.00 0.00 44.72 43.12 2p1b s GLY 50 CO 0.36 -1.88 0.90 0.00 0.00 0.00 0.00 173.10 172.49 2p1b n ALA 51 N -1.32 -0.37 -1.00 3.20 0.00 -1.26 -3.56 120.51 116.20 2p1b n ALA 51 Ca -0.00 0.50 0.00 0.00 0.00 0.00 0.00 53.44 53.94 2p1b n ALA 51 Cb 0.64 -0.09 0.00 0.00 0.00 0.00 0.00 19.45 20.00 2p1b n ALA 51 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2p1b n GLY 52 N -1.15 -2.11 1.56 0.00 0.00 -1.26 -4.92 105.19 97.32 2p1b n GLY 52 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.03 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 -3.00 -1.00 -1.42 4.61 0.00 -0.61 -4.88 120.51 114.20 2p1b n ALA 53 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 53.44 53.12 2p1b n ALA 53 Cb 0.00 -0.31 0.06 0.00 0.00 0.00 0.00 19.45 19.20 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 2.63 -0.11 0.00 1.02 -1.26 -4.83 119.74 117.19 2p1b s LYS 54 Ca 0.00 1.24 -0.03 0.00 0.02 0.00 0.00 55.97 57.21 2p1b s LYS 54 Cb 0.00 -1.94 -0.09 0.00 -0.52 0.00 0.00 37.83 35.28 2p1b s LYS 54 CO 0.00 -1.36 1.74 -3.47 -0.92 0.00 0.00 175.35 171.34 2p1b n ASP 55 N -2.91 2.31 -4.76 2.83 2.03 -1.26 -4.80 116.55 109.99 2p1b n ASP 55 Ca 0.09 -1.94 -0.22 0.00 0.52 0.00 0.00 54.79 53.24 2p1b n ASP 55 Cb 0.53 -0.62 -0.06 0.00 -0.72 0.00 0.00 41.12 40.25 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 2.49 2.53 0.81 -0.67 -1.05 -1.26 -4.79 118.70 116.76 2p1b s GLU 56 Ca 0.27 -1.38 -0.15 0.00 -0.15 0.00 0.00 54.97 53.56 2p1b s GLU 56 Cb 0.12 -2.31 0.00 0.00 -0.44 0.00 0.00 34.13 31.50 2p1b s GLU 56 CO -0.00 0.20 0.57 -0.11 0.95 0.00 0.00 175.26 176.86 2p1b n LEU 57 N -1.16 0.91 -3.68 1.83 7.94 -1.26 -4.57 117.00 117.01 2p1b n LEU 57 Ca -0.04 0.50 -0.11 0.00 -1.11 0.00 0.00 56.01 55.24 2p1b n LEU 57 Cb 0.60 -1.25 -0.12 0.00 0.53 0.00 0.00 43.42 43.18 2p1b n LEU 57 CO 0.42 -3.12 -0.05 -1.00 -1.11 0.00 0.00 177.39 172.53 2p1b s HIS 58 N -2.10 -0.55 -0.13 1.96 3.76 0.36 -3.55 115.29 115.03 2p1b s HIS 58 Ca 0.63 1.17 0.01 0.00 -0.15 0.00 0.00 55.06 56.72 2p1b s HIS 58 Cb -0.29 0.13 0.02 0.00 1.11 0.00 0.00 32.58 33.54 2p1b s HIS 58 CO 0.60 -0.37 -0.15 0.42 -0.85 0.00 0.00 174.74 174.39 2p1b s ILE 59 N 2.15 1.57 -0.24 0.60 1.01 -1.22 0.14 121.20 125.21 2p1b s ILE 59 Ca -0.03 -0.66 -0.07 0.00 0.00 0.00 0.00 60.65 59.89 2p1b s ILE 59 Cb -0.11 -1.44 -0.03 0.00 0.01 0.00 0.00 42.46 40.89 2p1b s ILE 59 CO -0.11 0.46 0.06 -0.69 0.00 0.00 0.00 174.94 174.66 2p1b s VAL 60 N 1.16 4.29 0.09 2.92 1.01 0.03 -0.64 120.40 129.26 2p1b s VAL 60 Ca -0.02 -0.18 0.09 0.00 0.00 0.00 0.00 61.98 61.87 2p1b s VAL 60 Cb -0.14 -3.00 -0.04 0.00 0.00 0.00 0.00 36.38 33.20 2p1b s VAL 60 CO -0.05 0.35 -0.23 -1.83 0.00 0.00 0.00 175.10 173.34 2p1b s GLU 61 N 1.51 1.72 0.07 2.72 -1.05 0.35 0.14 118.70 124.17 2p1b s GLU 61 Ca 0.06 -1.18 0.08 0.00 -0.15 0.00 0.00 54.97 53.77 2p1b s GLU 61 Cb -0.15 -2.03 -0.04 0.00 -0.44 0.00 0.00 34.13 31.48 2p1b s GLU 61 CO 0.03 0.49 -0.17 0.00 0.95 0.00 0.00 175.26 176.57 2p1b s ALA 62 N -0.99 2.68 -0.24 -0.84 0.00 0.50 -1.39 121.76 121.47 2p1b s ALA 62 Ca 0.15 -1.25 -0.00 0.00 0.00 0.00 0.00 51.96 50.86 2p1b s ALA 62 Cb -0.10 -0.74 0.07 0.00 0.00 0.00 0.00 23.12 22.35 2p1b s ALA 62 CO 0.06 0.59 0.00 -2.00 0.00 0.00 0.00 175.76 174.41 2p1b s GLU 63 N -1.76 1.18 0.14 0.00 2.12 0.31 -0.38 118.70 120.31 2p1b s GLU 63 Ca 0.17 -0.90 -0.06 0.00 0.36 0.00 0.00 54.97 54.53 2p1b s GLU 63 Cb -0.11 -2.39 -0.02 0.00 0.26 0.00 0.00 34.13 31.88 2p1b s GLU 63 CO 0.08 -0.70 0.20 0.00 -0.54 0.00 0.00 175.26 174.30 2p1b s ALA 64 N 1.53 0.23 0.55 6.30 0.00 -1.20 0.74 121.76 129.92 2p1b s ALA 64 Ca -0.01 -1.03 -0.19 0.00 0.00 0.00 0.00 51.96 50.73 2p1b s ALA 64 Cb -0.18 0.80 -0.06 0.00 0.00 0.00 0.00 23.12 23.68 2p1b s ALA 64 CO -0.10 -0.58 1.14 -1.64 0.00 0.00 0.00 175.76 174.58 2p1b s MET 65 N -3.98 3.31 0.43 0.00 -1.94 -1.26 -2.53 119.30 113.33 2p1b s MET 65 Ca 0.17 1.63 0.08 0.00 -1.71 0.00 0.00 55.69 55.87 2p1b s MET 65 Cb 0.05 -2.00 0.01 0.00 2.01 0.00 0.00 34.83 34.91 2p1b s MET 65 CO -0.01 -0.89 0.57 0.54 -0.01 0.00 0.00 175.02 175.22 2p1b s ASN 66 N -1.76 5.56 0.30 3.03 2.20 -0.82 -4.83 114.94 118.62 2p1b s ASN 66 Ca 0.73 -0.48 0.04 0.00 -0.94 0.00 0.00 52.86 52.21 2p1b s ASN 66 Cb -0.25 -0.57 0.81 0.00 -2.00 0.00 0.00 41.25 39.24 2p1b s ASN 66 CO 0.28 -0.80 1.49 0.00 -2.94 0.00 0.00 177.10 175.13 2p1b n TYR 67 N -1.86 0.68 -0.03 1.54 9.36 -1.26 -2.67 117.16 122.92 2p1b n TYR 67 Ca 0.08 1.14 -0.14 0.00 3.32 0.00 0.00 57.90 62.30 2p1b n TYR 67 Cb 0.59 -1.26 -0.11 0.00 -0.63 0.00 0.00 39.34 37.94 2p1b n TYR 67 CO 0.00 0.00 0.00 0.93 0.22 0.00 0.00 176.86 178.01 2p1b h GLU 68 N 0.00 0.16 0.00 2.98 3.07 -2.04 -3.48 114.58 115.26 2p1b h GLU 68 Ca 0.61 -0.14 0.00 0.00 -0.50 0.00 0.00 59.36 59.33 2p1b h GLU 68 Cb 1.33 0.03 0.00 0.00 -0.84 0.00 0.00 28.75 29.27 2p1b h GLU 68 CO -0.87 0.83 0.00 0.41 -1.40 0.00 0.00 179.01 177.98 2p1b n GLY 69 N 0.84 0.56 3.79 -3.84 0.00 -1.09 -5.14 105.19 100.30 2p1b n GLY 69 Ca -0.09 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.59 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 5.93 0.06 1.61 1.04 -1.26 -4.78 113.70 116.30 2p1b s SER 70 Ca 0.00 2.04 -0.19 0.00 0.48 0.00 0.00 55.95 58.28 2p1b s SER 70 Cb 0.00 -2.57 -0.06 0.00 0.10 0.00 0.00 66.02 63.49 2p1b s SER 70 CO 0.00 -1.07 0.54 -2.16 0.98 0.00 0.00 173.24 171.53 2p1b s PRO 71 N -3.39 4.16 0.17 4.02 0.04 -1.26 -1.94 135.00 136.79 2p1b s PRO 71 Ca 0.69 0.68 0.10 0.00 0.04 0.00 0.00 61.00 62.51 2p1b s PRO 71 Cb -0.20 -3.24 -0.04 0.00 0.04 0.00 0.00 34.50 31.06 2p1b s PRO 71 CO 0.26 0.64 -0.15 0.96 0.04 0.00 0.00 177.00 178.74 2p1b s ILE 72 N -1.06 2.89 -0.17 0.56 -4.36 -1.05 -4.89 121.20 113.12 2p1b s ILE 72 Ca 0.28 -1.71 -0.06 0.00 -0.26 0.00 0.00 60.65 58.90 2p1b s ILE 72 Cb -0.19 -2.39 -0.04 0.00 1.25 0.00 0.00 42.46 41.09 2p1b s ILE 72 CO 0.18 -0.06 0.03 -0.54 0.24 0.00 0.00 174.94 174.79 2p1b s LYS 73 N -2.61 3.85 0.04 0.37 1.02 -1.26 -3.21 119.74 117.93 2p1b s LYS 73 Ca 0.22 -0.40 0.02 0.00 0.02 0.00 0.00 55.97 55.83 2p1b s LYS 73 Cb -0.09 -3.10 -0.02 0.00 -0.52 0.00 0.00 37.83 34.10 2p1b s LYS 73 CO 0.12 0.28 -0.07 0.08 -0.92 0.00 0.00 175.35 174.85 2p1b s VAL 74 N 0.31 0.49 -0.28 3.17 1.01 0.48 -4.94 120.40 120.65 2p1b s VAL 74 Ca 0.01 -0.99 -0.20 0.00 0.00 0.00 0.00 61.98 60.80 2p1b s VAL 74 Cb -0.13 -0.55 -0.02 0.00 0.00 0.00 0.00 36.38 35.68 2p1b s VAL 74 CO 0.01 -0.35 0.60 -0.89 0.00 0.00 0.00 175.10 174.47 2p1b s THR 75 N -1.29 4.99 0.00 3.92 2.01 -1.26 0.19 115.64 124.20 2p1b s THR 75 Ca -0.10 0.96 0.11 0.00 0.31 0.00 0.00 61.69 62.97 2p1b s THR 75 Cb -0.09 -3.93 -0.14 0.00 0.01 0.00 0.00 72.50 68.34 2p1b s THR 75 CO 0.00 -0.02 1.17 -0.07 -0.69 0.00 0.00 174.62 175.01 2p1b h LEU 76 N 8.98 0.00 0.00 4.42 3.38 0.82 -3.48 115.31 129.43 2p1b h LEU 76 Ca -0.27 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.70 2p1b h LEU 76 Cb 1.13 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.88 2p1b h LEU 76 CO 0.77 0.84 0.00 0.00 0.09 0.00 0.00 178.44 180.14 2p1b n ALA 77 N -2.36 0.00 -4.06 1.53 0.00 -1.06 -4.98 120.51 109.59 2p1b n ALA 77 Ca -0.03 0.00 -0.32 0.00 0.00 0.00 0.00 53.44 53.09 2p1b n ALA 77 Cb 0.90 0.00 -0.15 0.00 0.00 0.00 0.00 19.45 20.20 2p1b n ALA 77 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 2p1b s THR 78 N -2.00 2.19 0.26 0.00 2.01 -1.26 -0.79 115.64 116.05 2p1b s THR 78 Ca 0.00 -1.53 0.09 0.00 0.31 0.00 0.00 61.69 60.56 2p1b s THR 78 Cb 0.00 -2.24 -0.04 0.00 0.01 0.00 0.00 72.50 70.23 2p1b s THR 78 CO 0.00 0.05 0.07 -0.76 -0.69 0.00 0.00 174.62 173.29 2p1b s LEU 79 N 1.13 3.43 -0.28 4.42 1.43 0.38 -4.93 118.68 124.27 2p1b s LEU 79 Ca -0.07 -0.49 -0.14 0.00 -1.03 0.00 0.00 54.13 52.40 2p1b s LEU 79 Cb -0.19 -1.96 0.09 0.00 0.03 0.00 0.00 46.19 44.16 2p1b s LEU 79 CO -0.06 -0.01 0.67 -0.75 0.23 0.00 0.00 176.35 176.42 2p1b s LYS 80 N -3.72 0.66 0.18 1.70 2.20 -0.80 -0.49 119.74 119.47 2p1b s LYS 80 Ca 0.32 1.28 -0.13 0.00 -0.36 0.00 0.00 55.97 57.08 2p1b s LYS 80 Cb -0.07 0.35 0.18 0.00 -1.51 0.00 0.00 37.83 36.78 2p1b s LYS 80 CO 0.22 -0.17 1.74 1.98 -0.36 0.00 0.00 175.35 178.77 2p1b h MET 81 N 7.31 0.33 0.00 4.03 1.85 -1.81 0.41 114.93 127.06 2p1b h MET 81 Ca -0.27 -0.02 0.00 0.00 -0.61 0.00 0.00 59.70 58.80 2p1b h MET 81 Cb 1.19 -0.08 0.00 0.00 0.43 0.00 0.00 31.60 33.14 2p1b h MET 81 CO 0.15 0.22 0.00 -1.13 -0.40 0.00 0.00 176.91 175.75 2p1b n SER 82 N -5.01 0.00 0.04 1.39 3.41 -1.26 -4.33 113.62 107.86 2p1b n SER 82 Ca 0.05 0.08 -0.00 0.00 -0.26 0.00 0.00 58.87 58.74 2p1b n SER 82 Cb 0.21 -0.35 -0.00 0.00 -0.26 0.00 0.00 64.21 63.81 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 -1.35 1.12 -3.44 -3.33 0.31 -0.89 -5.03 118.33 105.72 2p1b n VAL 83 Ca 0.11 0.37 -0.21 0.00 -0.01 0.00 0.00 64.34 64.59 2p1b n VAL 83 Cb 0.24 -1.59 -0.11 0.00 -0.91 0.00 0.00 33.84 31.46 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 -2.01 0.31 0.35 5.55 0.74 0.14 -5.00 119.66 119.73 2p1b s GLN 84 Ca -0.00 -0.36 0.26 0.00 0.05 0.00 0.00 55.36 55.31 2p1b s GLN 84 Cb 0.00 -0.84 0.76 0.00 1.10 0.00 0.00 33.01 34.03 2p1b s GLN 84 CO 0.01 -1.05 1.74 -1.35 -0.55 0.00 0.00 175.29 174.09 2p1b h PRO 85 N 8.18 0.00 -3.71 1.67 0.11 -1.73 -2.13 132.00 134.39 2p1b h PRO 85 Ca -0.13 0.00 -0.22 0.00 0.11 0.00 0.00 66.00 65.75 2p1b h PRO 85 Cb 1.05 0.00 -0.28 0.00 0.11 0.00 0.00 31.00 31.88 2p1b h PRO 85 CO 0.36 0.00 -0.70 0.99 -0.21 0.00 0.00 178.00 178.43 2p1b s THR 86 N -3.26 0.00 -0.08 -1.15 2.01 -1.26 -1.77 115.64 110.13 2p1b s THR 86 Ca 0.07 -0.04 0.03 0.00 0.31 0.00 0.00 61.69 62.06 2p1b s THR 86 Cb 0.09 -0.04 0.01 0.00 0.01 0.00 0.00 72.50 72.56 2p1b s THR 86 CO 0.58 -0.02 -0.17 -0.69 -0.69 0.00 0.00 174.62 173.63 2p1b s VAL 87 N -0.05 1.50 -0.49 3.82 1.01 0.29 -4.99 120.40 121.50 2p1b s VAL 87 Ca -0.01 -0.70 -0.10 0.00 0.00 0.00 0.00 61.98 61.17 2p1b s VAL 87 Cb -0.01 -1.33 0.12 0.00 0.00 0.00 0.00 36.38 35.17 2p1b s VAL 87 CO -0.00 0.44 0.37 -0.55 0.00 0.00 0.00 175.10 175.35 2p1b s SER 88 N 0.47 5.75 0.51 3.32 0.15 -1.26 -0.70 113.70 121.94 2p1b s SER 88 Ca -0.15 -1.94 0.32 0.00 0.70 0.00 0.00 55.95 54.89 2p1b s SER 88 Cb -0.16 -2.03 1.30 0.00 -1.71 0.00 0.00 66.02 63.42 2p1b s SER 88 CO 0.05 -0.70 1.94 -0.07 1.20 0.00 0.00 173.24 175.66 2p1b h LEU 89 N 8.45 0.00 -2.99 3.45 3.38 -0.63 -3.48 115.31 123.49 2p1b h LEU 89 Ca -0.21 0.00 -0.31 0.00 0.09 0.00 0.00 57.88 57.45 2p1b h LEU 89 Cb 1.07 0.00 0.07 0.00 0.09 0.00 0.00 40.66 41.89 2p1b h LEU 89 CO 0.87 0.00 -0.73 0.61 0.09 0.00 0.00 178.44 179.29 2p1b n GLY 90 N 0.06 -1.13 1.79 0.83 0.00 -1.07 -4.13 105.19 101.54 2p1b n GLY 90 Ca 0.01 0.50 -0.05 0.00 0.00 0.00 0.00 46.02 46.49 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 -1.63 0.26 3.51 -0.02 0.00 0.21 -4.99 105.19 102.53 2p1b n GLY 91 Ca -0.10 -0.22 -0.43 0.00 0.00 0.00 0.00 46.02 45.27 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 -3.10 2.73 -0.07 1.61 5.99 -0.58 -4.77 117.98 119.79 2p1b s PHE 92 Ca 0.05 -0.14 -0.25 0.00 0.00 0.00 0.00 56.93 56.59 2p1b s PHE 92 Cb -0.01 -4.17 -0.03 0.00 0.00 0.00 0.00 43.02 38.81 2p1b s PHE 92 CO 0.20 -1.48 0.76 -1.21 -0.00 0.00 0.00 175.22 173.50 2p1b s GLU 93 N 4.11 4.43 -0.03 10.12 2.02 -1.25 -0.32 118.70 137.79 2p1b s GLU 93 Ca 0.29 0.97 0.04 0.00 0.02 0.00 0.00 54.97 56.29 2p1b s GLU 93 Cb -0.13 -3.47 -0.00 0.00 0.10 0.00 0.00 34.13 30.63 2p1b s GLU 93 CO 0.17 -0.01 -0.14 0.42 0.02 0.00 0.00 175.26 175.71 2p1b s ILE 94 N 1.04 1.20 -0.09 -1.63 1.01 0.39 -4.93 121.20 118.18 2p1b s ILE 94 Ca 0.40 -0.60 -0.27 0.00 0.00 0.00 0.00 60.65 60.18 2p1b s ILE 94 Cb -0.18 -1.03 -0.02 0.00 0.01 0.00 0.00 42.46 41.24 2p1b s ILE 94 CO 0.19 0.35 0.89 -0.89 0.00 0.00 0.00 174.94 175.47 2p1b s THR 95 N 0.02 4.89 0.72 2.92 2.01 -1.26 -1.39 115.64 123.55 2p1b s THR 95 Ca -0.02 1.81 -0.13 0.00 0.31 0.00 0.00 61.69 63.66 2p1b s THR 95 Cb -0.10 -4.21 0.03 0.00 0.01 0.00 0.00 72.50 68.24 2p1b s THR 95 CO 0.01 0.10 1.13 -2.84 -0.69 0.00 0.00 174.62 172.33 2p1b s PRO 96 N 1.55 2.38 0.87 4.92 0.02 -1.26 -4.48 135.00 138.99 2p1b s PRO 96 Ca 0.44 1.42 -0.12 0.00 0.02 0.00 0.00 61.00 62.76 2p1b s PRO 96 Cb -0.18 -1.89 0.11 0.00 0.02 0.00 0.00 34.50 32.55 2p1b s PRO 96 CO 0.19 -1.59 1.12 -1.25 -0.33 0.00 0.00 177.00 175.14 2p1b s PRO 97 N -4.31 1.50 -0.04 5.54 0.04 -1.26 -4.98 135.00 131.49 2p1b s PRO 97 Ca 0.67 0.48 -0.19 0.00 0.04 0.00 0.00 61.00 62.00 2p1b s PRO 97 Cb -0.21 -1.86 0.04 0.00 0.04 0.00 0.00 34.50 32.50 2p1b s PRO 97 CO 0.47 -1.99 0.41 0.54 0.04 0.00 0.00 177.00 176.47 2p1b s VAL 98 N -3.19 0.04 -0.06 -0.36 0.11 0.04 -4.42 120.40 112.55 2p1b s VAL 98 Ca 0.63 -0.32 0.04 0.00 -2.93 0.00 0.00 61.98 59.39 2p1b s VAL 98 Cb -0.15 -0.71 0.00 0.00 -1.53 0.00 0.00 36.38 34.00 2p1b s VAL 98 CO 0.54 -0.18 -0.17 -0.69 -3.33 0.00 0.00 175.10 171.27 2p1b s VAL 99 N -1.17 1.48 -0.11 2.04 1.01 0.23 -0.46 120.40 123.42 2p1b s VAL 99 Ca -0.12 -0.71 0.00 0.00 0.00 0.00 0.00 61.98 61.15 2p1b s VAL 99 Cb -0.04 -1.30 -0.02 0.00 0.00 0.00 0.00 36.38 35.02 2p1b s VAL 99 CO 0.05 0.43 -0.10 -0.76 0.00 0.00 0.00 175.10 174.72 2p1b s LEU 100 N 0.31 2.90 0.14 3.92 1.43 -0.94 0.12 118.68 126.56 2p1b s LEU 100 Ca -0.11 -0.21 -0.18 0.00 -1.03 0.00 0.00 54.13 52.61 2p1b s LEU 100 Cb -0.14 -1.65 0.04 0.00 0.03 0.00 0.00 46.19 44.47 2p1b s LEU 100 CO 0.04 0.24 0.45 0.00 0.23 0.00 0.00 176.35 177.31 2p1b s ARG 101 N -0.07 1.14 -0.32 1.70 1.70 -0.49 -1.84 118.95 120.77 2p1b s ARG 101 Ca -0.01 -0.68 -0.19 0.00 -0.47 0.00 0.00 55.73 54.39 2p1b s ARG 101 Cb -0.14 0.50 -0.01 0.00 -0.57 0.00 0.00 34.95 34.73 2p1b s ARG 101 CO 0.03 -0.46 0.55 -0.51 -1.08 0.00 0.00 175.30 173.83 2p1b s LEU 102 N -2.80 4.21 0.14 -1.89 1.02 -1.26 -0.49 118.68 117.60 2p1b s LEU 102 Ca 0.03 0.23 0.00 0.00 0.02 0.00 0.00 54.13 54.41 2p1b s LEU 102 Cb 0.01 -2.67 -0.10 0.00 0.02 0.00 0.00 46.19 43.45 2p1b s LEU 102 CO -0.11 -0.44 1.31 0.50 0.02 0.00 0.00 176.35 177.62 2p1b h LYS 103 N 8.29 0.24 -4.97 1.70 3.64 -1.22 -3.46 116.57 120.78 2p1b h LYS 103 Ca -0.28 -0.29 -0.39 0.00 -1.27 0.00 0.00 60.65 58.42 2p1b h LYS 103 Cb 1.13 0.09 -0.14 0.00 -0.41 0.00 0.00 32.23 32.90 2p1b h LYS 103 CO 0.77 1.04 -0.61 0.00 -2.27 0.00 0.00 179.45 178.38 2p1b n GLY 105 N -0.54 -2.09 0.00 0.00 0.00 -1.23 -3.45 105.19 97.87 2p1b n GLY 105 Ca -0.01 -1.43 0.00 0.00 0.00 0.00 0.00 46.02 44.59 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 0.69 0.00 0.00 1.61 3.41 -1.26 -4.57 113.62 113.50 2p1b n SER 106 Ca 0.00 -1.00 0.00 0.00 -0.26 0.00 0.00 58.87 57.61 2p1b n SER 106 Cb 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 63.95 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 0.00 1.74 3.58 5.00 0.00 -1.26 -3.12 105.19 111.13 2p1b n GLY 107 Ca 0.00 -0.36 -0.35 0.00 0.00 0.00 0.00 46.02 45.31 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 11.92 0.34 -3.88 1.61 -0.04 -1.26 -1.57 135.00 142.12 2p1b n PRO 108 Ca 0.00 0.17 -0.26 0.00 -0.04 0.00 0.00 63.50 63.37 2p1b n PRO 108 Cb 0.00 -2.14 -0.17 0.00 -0.04 0.00 0.00 33.50 31.15 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 -1.94 0.91 0.19 0.52 1.01 -0.91 -1.37 120.40 118.82 2p1b s VAL 109 Ca 0.70 -0.23 -0.10 0.00 0.00 0.00 0.00 61.98 62.36 2p1b s VAL 109 Cb -0.33 -0.96 -0.07 0.00 0.00 0.00 0.00 36.38 35.02 2p1b s VAL 109 CO 0.53 0.34 0.51 -1.00 0.00 0.00 0.00 175.10 175.49 2p1b s HIS 110 N 1.75 3.47 -0.08 5.22 3.76 0.22 -1.68 115.29 127.96 2p1b s HIS 110 Ca 0.05 0.86 -0.02 0.00 -0.15 0.00 0.00 55.06 55.80 2p1b s HIS 110 Cb -0.13 -2.24 0.03 0.00 1.11 0.00 0.00 32.58 31.36 2p1b s HIS 110 CO -0.08 0.34 0.03 0.42 -0.85 0.00 0.00 174.74 174.60 2p1b s ILE 111 N -1.70 0.24 0.34 0.60 1.01 -1.15 -1.07 121.20 119.46 2p1b s ILE 111 Ca 0.44 0.11 0.07 0.00 0.00 0.00 0.00 60.65 61.27 2p1b s ILE 111 Cb -0.12 -0.49 -0.03 0.00 0.01 0.00 0.00 42.46 41.83 2p1b s ILE 111 CO 0.21 0.15 0.31 -0.94 0.00 0.00 0.00 174.94 174.67 2p1b s SER 112 N 2.02 5.33 0.00 3.58 1.04 -0.48 -2.44 113.70 122.75 2p1b s SER 112 Ca 0.04 -0.48 0.00 0.00 0.48 0.00 0.00 55.95 55.99 2p1b s SER 112 Cb -0.13 -0.98 0.00 0.00 0.10 0.00 0.00 66.02 65.01 2p1b s SER 112 CO -0.05 -0.37 0.00 0.61 0.98 0.00 0.00 173.24 174.41 2p1b n GLY 113 N -1.40 -0.54 3.26 7.32 0.00 -0.78 -0.33 105.19 112.71 2p1b n GLY 113 Ca -0.01 -0.81 -0.17 0.00 0.00 0.00 0.00 46.02 45.02 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 -1.07 1.07 -0.44 1.61 -0.21 0.82 -1.65 119.66 119.80 2p1b s GLN 114 Ca 0.00 -1.33 -0.02 0.00 0.02 0.00 0.00 55.36 54.03 2p1b s GLN 114 Cb 0.00 -0.88 0.12 0.00 1.00 0.00 0.00 33.01 33.25 2p1b s GLN 114 CO 0.00 0.15 0.22 -1.58 -2.12 0.00 0.00 175.29 171.97 2p1b s HIS 115 N -2.50 3.57 -0.03 0.91 5.65 0.28 -2.33 115.29 120.84 2p1b s HIS 115 Ca 0.12 -2.59 -0.25 0.00 0.25 0.00 0.00 55.06 52.59 2p1b s HIS 115 Cb -0.03 -3.16 -0.04 0.00 -1.18 0.00 0.00 32.58 28.17 2p1b s HIS 115 CO 0.03 -0.94 0.77 -0.51 -0.65 0.00 0.00 174.74 173.44 2p1b s LEU 116 N 0.84 4.36 0.09 8.88 1.43 0.61 -1.30 118.68 133.58 2p1b s LEU 116 Ca 0.11 1.34 0.06 0.00 -1.03 0.00 0.00 54.13 54.60 2p1b s LEU 116 Cb -0.22 -3.21 -0.03 0.00 0.03 0.00 0.00 46.19 42.76 2p1b s LEU 116 CO -0.04 -0.11 -0.15 -0.69 0.23 0.00 0.00 176.35 175.59 2p1b s VAL 117 N 0.62 1.24 0.00 -1.59 1.01 -0.04 -0.23 120.40 121.42 2p1b s VAL 117 Ca 0.40 -1.43 0.00 0.00 0.00 0.00 0.00 61.98 60.95 2p1b s VAL 117 Cb -0.19 -1.24 0.00 0.00 0.00 0.00 0.00 36.38 34.95 2p1b s VAL 117 CO 0.21 -0.25 0.00 0.00 0.00 0.00 0.00 175.10 175.07