#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 2.58 0.11 1.08 2.20 -1.26 0.19 114.94 119.83 2p1b s ASN 16 Ca 0.00 -0.61 0.04 0.00 -0.94 0.00 0.00 52.86 51.35 2p1b s ASN 16 Cb 0.00 -0.18 -0.04 0.00 -2.00 0.00 0.00 41.25 39.03 2p1b s ASN 16 CO 0.00 0.12 -0.11 -0.31 -2.94 0.00 0.00 177.10 173.86 2p1b s TYR 17 N -0.97 1.17 0.51 1.54 1.51 -0.77 -4.94 117.35 115.41 2p1b s TYR 17 Ca 0.08 -0.62 -0.23 0.00 -1.01 0.00 0.00 57.07 55.28 2p1b s TYR 17 Cb -0.09 -0.63 -0.06 0.00 -0.11 0.00 0.00 41.96 41.06 2p1b s TYR 17 CO 0.03 0.05 1.40 -1.17 -1.11 0.00 0.00 175.55 174.75 2p1b s LEU 18 N -2.45 3.95 -0.06 -1.29 0.20 -1.26 -0.56 118.68 117.21 2p1b s LEU 18 Ca 0.07 2.85 -0.02 0.00 0.69 0.00 0.00 54.13 57.71 2p1b s LEU 18 Cb -0.04 -4.14 0.04 0.00 -0.43 0.00 0.00 46.19 41.62 2p1b s LEU 18 CO 0.01 -1.44 0.10 0.12 -0.29 0.00 0.00 176.35 174.85 2p1b s PHE 19 N -1.25 -0.04 0.00 5.38 5.36 -0.57 -4.66 117.98 122.19 2p1b s PHE 19 Ca 0.68 0.39 0.00 0.00 -0.96 0.00 0.00 56.93 57.04 2p1b s PHE 19 Cb -0.42 -0.37 0.00 0.00 -0.34 0.00 0.00 43.02 41.89 2p1b s PHE 19 CO 0.52 -0.21 0.00 0.41 -1.46 0.00 0.00 175.22 174.47 2p1b n GLY 20 N 5.20 6.24 0.00 13.12 0.00 -1.26 -1.25 105.19 127.24 2p1b n GLY 20 Ca -0.06 -1.89 0.00 0.00 0.00 0.00 0.00 46.02 44.07 2p1b n GLY 20 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2p1b s GLU 22 N -2.18 3.27 -0.04 0.00 2.12 -1.26 -2.13 118.70 118.48 2p1b s GLU 22 Ca 0.00 -0.70 -0.01 0.00 0.36 0.00 0.00 54.97 54.62 2p1b s GLU 22 Cb 0.00 -2.80 -0.04 0.00 0.26 0.00 0.00 34.13 31.55 2p1b s GLU 22 CO 0.00 -0.11 0.03 -0.51 -0.54 0.00 0.00 175.26 174.13 2p1b s LEU 23 N 1.18 3.70 0.16 2.70 1.43 0.20 -4.91 118.68 123.13 2p1b s LEU 23 Ca 0.02 0.12 -0.01 0.00 -1.03 0.00 0.00 54.13 53.23 2p1b s LEU 23 Cb -0.14 -2.02 -0.04 0.00 0.03 0.00 0.00 46.19 44.02 2p1b s LEU 23 CO -0.04 0.32 0.08 -0.54 0.23 0.00 0.00 176.35 176.40 2p1b s LYS 24 N -1.32 1.03 0.46 1.70 1.02 -1.26 -1.03 119.74 120.34 2p1b s LYS 24 Ca 0.18 -1.51 -0.22 0.00 0.02 0.00 0.00 55.97 54.43 2p1b s LYS 24 Cb -0.12 0.20 -0.10 0.00 -0.52 0.00 0.00 37.83 37.30 2p1b s LYS 24 CO 0.08 -0.29 0.87 0.00 -0.92 0.00 0.00 175.35 175.09 2p1b n ALA 25 N -0.17 -0.25 -3.55 5.17 0.00 -0.43 -2.98 120.51 118.30 2p1b n ALA 25 Ca -0.03 0.16 -0.17 0.00 0.00 0.00 0.00 53.44 53.39 2p1b n ALA 25 Cb 0.64 -2.01 0.00 0.00 0.00 0.00 0.00 19.45 18.09 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 0.45 -5.81 -2.68 0.00 8.00 -1.26 -4.93 116.55 110.33 2p1b n ASP 26 Ca 0.11 -0.65 -0.05 0.00 0.71 0.00 0.00 54.79 54.91 2p1b n ASP 26 Cb 0.41 -2.82 0.08 0.00 -0.02 0.00 0.00 41.12 38.77 2p1b n ASP 26 CO 0.00 0.00 0.00 1.17 -0.39 0.00 0.00 177.20 177.98 2p1b n LYS 27 N -2.25 0.23 -1.99 -1.24 4.81 -1.16 -5.14 118.16 111.42 2p1b n LYS 27 Ca -0.21 -0.85 -0.41 0.00 -0.87 0.00 0.00 58.31 55.97 2p1b n LYS 27 Cb 0.63 -0.38 -0.02 0.00 0.02 0.00 0.00 35.03 35.29 2p1b n LYS 27 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 2p1b s ASP 28 N -0.44 6.61 -0.21 3.14 -0.00 -1.26 -4.41 116.67 120.09 2p1b s ASP 28 Ca 0.25 2.80 -0.08 0.00 -0.00 0.00 0.00 52.55 55.53 2p1b s ASP 28 Cb 0.23 -2.65 -0.04 0.00 -0.00 0.00 0.00 42.92 40.46 2p1b s ASP 28 CO -0.12 -0.68 0.08 -0.47 -0.00 0.00 0.00 175.17 173.97 2p1b s TYR 29 N -0.85 3.19 -0.27 4.23 5.04 -0.33 -4.96 117.35 123.39 2p1b s TYR 29 Ca 0.53 -0.08 -0.09 0.00 -2.44 0.00 0.00 57.07 54.98 2p1b s TYR 29 Cb -0.42 -2.16 -0.03 0.00 0.35 0.00 0.00 41.96 39.70 2p1b s TYR 29 CO 0.54 -0.05 0.13 -1.01 -1.34 0.00 0.00 175.55 173.81 2p1b s HIS 30 N 0.92 3.15 -0.42 4.97 3.76 -1.26 -0.87 115.29 125.53 2p1b s HIS 30 Ca 0.04 -0.29 -0.11 0.00 -0.15 0.00 0.00 55.06 54.55 2p1b s HIS 30 Cb -0.14 -2.31 0.06 0.00 1.11 0.00 0.00 32.58 31.31 2p1b s HIS 30 CO 0.03 -0.32 0.28 0.12 -0.85 0.00 0.00 174.74 174.00 2p1b s PHE 31 N 1.66 3.29 -0.01 1.40 5.36 0.52 -5.01 117.98 125.20 2p1b s PHE 31 Ca 0.06 -1.24 0.06 0.00 -0.96 0.00 0.00 56.93 54.86 2p1b s PHE 31 Cb -0.16 -2.89 -0.02 0.00 -0.34 0.00 0.00 43.02 39.62 2p1b s PHE 31 CO 0.06 -0.79 -0.20 -1.59 -1.46 0.00 0.00 175.22 171.25 2p1b s LYS 32 N 1.51 1.59 -0.65 10.12 -2.85 -1.26 -1.57 119.74 126.64 2p1b s LYS 32 Ca 0.03 -0.75 0.04 0.00 -1.00 0.00 0.00 55.97 54.29 2p1b s LYS 32 Cb -0.22 -1.56 0.16 0.00 -2.06 0.00 0.00 37.83 34.14 2p1b s LYS 32 CO 0.04 0.43 0.43 0.08 0.10 0.00 0.00 175.35 176.43 2p1b s VAL 33 N -0.52 2.95 -1.27 1.79 1.01 -1.26 -5.10 120.40 118.01 2p1b s VAL 33 Ca 0.08 -3.82 -0.06 0.00 0.00 0.00 0.00 61.98 58.17 2p1b s VAL 33 Cb -0.08 -2.96 0.16 0.00 0.00 0.00 0.00 36.38 33.50 2p1b s VAL 33 CO -0.00 -0.93 2.12 -0.90 0.00 0.00 0.00 175.10 175.39 2p1b n ASP 34 N 2.50 6.93 -0.20 3.32 5.75 -1.26 -5.08 116.55 128.51 2p1b n ASP 34 Ca 0.14 -3.19 -0.04 0.00 -0.01 0.00 0.00 54.79 51.69 2p1b n ASP 34 Cb 0.34 -1.38 -0.02 0.00 -1.03 0.00 0.00 41.12 39.03 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 2.26 -0.18 -2.11 0.11 1.02 -1.26 -5.34 120.64 115.14 2p1b n GLU 39 Ca 0.51 0.76 0.00 0.00 -0.02 0.00 0.00 57.16 58.42 2p1b n GLU 39 Cb 0.29 -1.13 0.00 0.00 -0.02 0.00 0.00 31.44 30.58 2p1b n GLU 39 CO 0.00 0.00 0.00 0.72 1.18 0.00 0.00 177.13 179.03 2p1b n HIS 40 N -4.67 -4.11 -3.84 -0.32 8.25 -1.26 -4.96 115.22 104.31 2p1b n HIS 40 Ca 0.03 2.47 -0.13 0.00 -0.26 0.00 0.00 57.72 59.83 2p1b n HIS 40 Cb 0.16 -3.19 -0.14 0.00 1.12 0.00 0.00 29.99 27.93 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 -0.45 0.02 -0.26 -0.41 2.00 -0.72 -4.36 119.66 115.47 2p1b s GLN 41 Ca 0.00 0.08 -0.10 0.00 -2.00 0.00 0.00 55.36 53.35 2p1b s GLN 41 Cb 0.00 -0.05 -0.04 0.00 0.80 0.00 0.00 33.01 33.72 2p1b s GLN 41 CO 0.00 -0.05 0.15 -1.17 -0.50 0.00 0.00 175.29 173.72 2p1b s LEU 42 N 0.29 3.86 -0.40 3.68 2.96 0.40 -0.88 118.68 128.60 2p1b s LEU 42 Ca -0.02 -0.05 -0.03 0.00 -0.22 0.00 0.00 54.13 53.81 2p1b s LEU 42 Cb -0.03 -2.06 0.10 0.00 0.50 0.00 0.00 46.19 44.70 2p1b s LEU 42 CO -0.01 -0.03 0.18 -0.55 -1.32 0.00 0.00 176.35 174.63 2p1b s SER 43 N 1.60 5.22 0.14 3.68 0.15 -0.34 0.80 113.70 124.95 2p1b s SER 43 Ca 0.07 -1.96 -0.31 0.00 0.70 0.00 0.00 55.95 54.45 2p1b s SER 43 Cb -0.15 -1.81 -0.08 0.00 -1.71 0.00 0.00 66.02 62.26 2p1b s SER 43 CO 0.08 -0.51 1.37 -0.76 1.20 0.00 0.00 173.24 174.61 2p1b s LEU 44 N 1.15 4.38 0.00 3.45 1.43 -0.39 -1.22 118.68 127.47 2p1b s LEU 44 Ca 0.07 2.35 0.00 0.00 -1.03 0.00 0.00 54.13 55.52 2p1b s LEU 44 Cb -0.22 -3.59 0.00 0.00 0.03 0.00 0.00 46.19 42.40 2p1b s LEU 44 CO -0.04 -0.62 0.00 0.54 0.23 0.00 0.00 176.35 176.46 2p1b n ARG 45 N 3.58 0.00 -5.07 1.70 5.12 0.56 -1.89 116.66 120.66 2p1b n ARG 45 Ca 0.10 0.00 -0.28 0.00 -1.93 0.00 0.00 57.85 55.74 2p1b n ARG 45 Cb 0.42 -0.07 -0.16 0.00 -1.16 0.00 0.00 32.46 31.50 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 -0.17 1.76 -0.18 0.55 -4.23 -1.17 -0.71 115.64 111.50 2p1b s THR 46 Ca 0.00 -0.98 -0.04 0.00 -1.18 0.00 0.00 61.69 59.48 2p1b s THR 46 Cb 0.00 -1.47 -0.03 0.00 1.34 0.00 0.00 72.50 72.34 2p1b s THR 46 CO 0.00 0.48 -0.02 -0.69 -0.54 0.00 0.00 174.62 173.85 2p1b s VAL 47 N -0.55 3.96 -0.12 2.29 1.01 -0.63 -0.66 120.40 125.71 2p1b s VAL 47 Ca 0.09 -0.32 -0.08 0.00 0.00 0.00 0.00 61.98 61.67 2p1b s VAL 47 Cb -0.09 -2.76 0.04 0.00 0.00 0.00 0.00 36.38 33.57 2p1b s VAL 47 CO -0.01 0.46 0.29 -0.94 0.00 0.00 0.00 175.10 174.91 2p1b s SER 48 N 0.64 -0.33 0.52 3.32 1.04 0.17 -1.14 113.70 117.93 2p1b s SER 48 Ca -0.01 0.62 -0.21 0.00 0.48 0.00 0.00 55.95 56.82 2p1b s SER 48 Cb -0.14 0.54 -0.06 0.00 0.10 0.00 0.00 66.02 66.46 2p1b s SER 48 CO 0.02 -0.15 1.23 -0.76 0.98 0.00 0.00 173.24 174.56 2p1b s LEU 49 N 0.91 3.86 0.86 2.42 1.43 -0.49 0.11 118.68 127.79 2p1b s LEU 49 Ca -0.06 2.46 -0.12 0.00 -1.03 0.00 0.00 54.13 55.38 2p1b s LEU 49 Cb -0.07 -4.36 0.15 0.00 0.03 0.00 0.00 46.19 41.94 2p1b s LEU 49 CO -0.06 -1.30 1.21 -0.83 0.23 0.00 0.00 176.35 175.60 2p1b s GLY 50 N -1.32 1.73 0.26 -3.19 0.00 0.53 -4.77 107.32 100.57 2p1b s GLY 50 Ca 0.70 -1.14 0.04 0.00 0.00 0.00 0.00 44.72 44.31 2p1b s GLY 50 CO 0.38 -0.50 1.64 0.00 0.00 0.00 0.00 173.10 174.62 2p1b h ALA 51 N -1.23 0.99 -0.14 3.20 0.00 -1.95 -3.16 119.26 116.97 2p1b h ALA 51 Ca -0.43 -0.44 -0.10 0.00 0.00 0.00 0.00 54.91 53.93 2p1b h ALA 51 Cb 1.27 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.97 2p1b h ALA 51 CO 0.46 0.63 -0.30 0.78 0.00 0.00 0.00 179.25 180.82 2p1b h GLY 52 N 1.22 0.50 -1.43 0.00 0.00 -1.91 -3.46 103.07 97.99 2p1b h GLY 52 Ca 0.02 -0.60 -0.18 0.00 0.00 0.00 0.00 47.33 46.57 2p1b h GLY 52 CO 0.07 0.54 0.12 0.00 0.00 0.00 0.00 176.54 177.27 2p1b n ALA 53 N -2.49 -0.47 -1.28 3.60 0.00 -1.19 -4.89 120.51 113.79 2p1b n ALA 53 Ca -0.07 0.11 -0.30 0.00 0.00 0.00 0.00 53.44 53.18 2p1b n ALA 53 Cb 0.48 -0.40 0.22 0.00 0.00 0.00 0.00 19.45 19.75 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 0.50 -0.65 -0.43 0.00 1.02 -1.26 -4.92 119.74 114.00 2p1b s LYS 54 Ca 0.22 -0.08 -0.01 0.00 0.02 0.00 0.00 55.97 56.11 2p1b s LYS 54 Cb -0.31 -1.66 0.30 0.00 -0.52 0.00 0.00 37.83 35.64 2p1b s LYS 54 CO 0.16 -3.33 2.01 -3.47 -0.92 0.00 0.00 175.35 169.80 2p1b n ASP 55 N -4.48 6.76 -4.86 2.83 2.03 -1.26 -4.61 116.55 112.96 2p1b n ASP 55 Ca 0.13 -3.30 -0.27 0.00 0.52 0.00 0.00 54.79 51.86 2p1b n ASP 55 Cb 0.59 -1.02 -0.05 0.00 -0.72 0.00 0.00 41.12 39.93 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 3.15 0.49 -0.67 -1.05 -1.26 -4.83 118.70 112.04 2p1b s GLU 56 Ca 0.42 -0.70 -0.22 0.00 -0.15 0.00 0.00 54.97 54.33 2p1b s GLU 56 Cb 0.33 -2.82 -0.09 0.00 -0.44 0.00 0.00 34.13 31.12 2p1b s GLU 56 CO -0.00 0.52 0.91 -0.11 0.95 0.00 0.00 175.26 177.53 2p1b n LEU 57 N -0.21 2.54 -3.92 1.83 0.00 -1.26 -4.73 117.00 111.25 2p1b n LEU 57 Ca -0.07 0.92 -0.20 0.00 0.00 0.00 0.00 56.01 56.66 2p1b n LEU 57 Cb 0.53 -1.33 -0.16 0.00 0.00 0.00 0.00 43.42 42.47 2p1b n LEU 57 CO 0.46 -1.87 -0.41 -1.00 0.00 0.00 0.00 177.39 174.57 2p1b s HIS 58 N -1.41 0.75 -0.10 1.96 3.76 -0.01 -3.78 115.29 116.46 2p1b s HIS 58 Ca 0.67 -0.20 -0.00 0.00 -0.15 0.00 0.00 55.06 55.38 2p1b s HIS 58 Cb -0.50 -0.63 0.02 0.00 1.11 0.00 0.00 32.58 32.58 2p1b s HIS 58 CO 0.54 -0.16 -0.08 0.42 -0.85 0.00 0.00 174.74 174.61 2p1b s ILE 59 N 0.68 1.00 -0.21 0.60 1.01 -1.08 -0.14 121.20 123.07 2p1b s ILE 59 Ca -0.09 -0.29 -0.09 0.00 0.00 0.00 0.00 60.65 60.18 2p1b s ILE 59 Cb -0.12 -1.01 -0.04 0.00 0.01 0.00 0.00 42.46 41.29 2p1b s ILE 59 CO 0.00 0.36 0.10 -0.69 0.00 0.00 0.00 174.94 174.71 2p1b s VAL 60 N 1.54 4.99 0.14 2.92 1.01 -0.36 -2.03 120.40 128.62 2p1b s VAL 60 Ca 0.02 0.05 0.09 0.00 0.00 0.00 0.00 61.98 62.13 2p1b s VAL 60 Cb -0.13 -3.29 -0.04 0.00 0.00 0.00 0.00 36.38 32.92 2p1b s VAL 60 CO -0.06 0.41 -0.20 -1.83 0.00 0.00 0.00 175.10 173.42 2p1b s GLU 61 N 0.68 1.26 0.05 2.72 -1.05 0.11 0.16 118.70 122.62 2p1b s GLU 61 Ca 0.05 -1.33 0.07 0.00 -0.15 0.00 0.00 54.97 53.61 2p1b s GLU 61 Cb -0.13 -1.44 -0.03 0.00 -0.44 0.00 0.00 34.13 32.09 2p1b s GLU 61 CO 0.01 0.31 -0.20 0.00 0.95 0.00 0.00 175.26 176.34 2p1b s ALA 62 N -1.64 1.69 -0.21 -0.84 0.00 0.10 -0.16 121.76 120.69 2p1b s ALA 62 Ca 0.13 -1.06 0.01 0.00 0.00 0.00 0.00 51.96 51.03 2p1b s ALA 62 Cb -0.08 -0.30 0.05 0.00 0.00 0.00 0.00 23.12 22.79 2p1b s ALA 62 CO 0.06 0.36 -0.09 -2.00 0.00 0.00 0.00 175.76 174.10 2p1b s GLU 63 N -1.32 1.90 0.05 0.00 2.12 0.47 -1.17 118.70 120.76 2p1b s GLU 63 Ca 0.06 -0.89 -0.01 0.00 0.36 0.00 0.00 54.97 54.49 2p1b s GLU 63 Cb -0.09 -2.47 -0.04 0.00 0.26 0.00 0.00 34.13 31.80 2p1b s GLU 63 CO 0.02 -0.48 -0.02 0.00 -0.54 0.00 0.00 175.26 174.24 2p1b s ALA 64 N 1.39 0.43 0.32 6.30 0.00 -1.19 -0.41 121.76 128.60 2p1b s ALA 64 Ca -0.03 -1.11 -0.27 0.00 0.00 0.00 0.00 51.96 50.56 2p1b s ALA 64 Cb -0.17 0.27 -0.10 0.00 0.00 0.00 0.00 23.12 23.12 2p1b s ALA 64 CO -0.07 -0.36 0.98 -1.64 0.00 0.00 0.00 175.76 174.68 2p1b s MET 65 N -3.65 4.54 0.77 0.00 1.00 -1.26 -2.09 119.30 118.60 2p1b s MET 65 Ca 0.04 1.45 -0.09 0.00 0.00 0.00 0.00 55.69 57.09 2p1b s MET 65 Cb 0.06 -2.86 0.17 0.00 0.00 0.00 0.00 34.83 32.20 2p1b s MET 65 CO -0.09 0.22 1.04 0.27 0.00 0.00 0.00 175.02 176.46 2p1b n ASN 66 N 0.63 0.47 -0.36 3.03 0.23 -0.57 -4.85 115.26 113.84 2p1b n ASN 66 Ca 0.02 -1.61 0.02 0.00 -0.53 0.00 0.00 54.58 52.48 2p1b n ASN 66 Cb 0.49 -0.76 0.17 0.00 -2.08 0.00 0.00 39.78 37.60 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 -1.28 1.18 -0.07 -2.53 3.20 -1.97 -2.45 116.97 113.04 2p1b h TYR 67 Ca -0.34 0.03 0.00 0.00 3.14 0.00 0.00 58.73 61.56 2p1b h TYR 67 Cb 1.03 -0.39 0.00 0.00 1.54 0.00 0.00 36.73 38.92 2p1b h TYR 67 CO 0.00 0.60 0.00 0.39 -1.64 0.00 0.00 178.16 177.51 2p1b n GLU 68 N -4.52 1.44 0.00 1.82 4.71 -1.26 -4.94 120.64 117.89 2p1b n GLU 68 Ca 0.15 -0.38 0.00 0.00 -0.01 0.00 0.00 57.16 56.92 2p1b n GLU 68 Cb 0.19 -1.50 0.00 0.00 -1.01 0.00 0.00 31.44 29.11 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 0.18 2.03 3.39 0.62 0.00 -0.92 -5.01 105.19 105.48 2p1b n GLY 69 Ca 0.03 -0.38 -0.41 0.00 0.00 0.00 0.00 46.02 45.27 2p1b n GLY 69 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2p1b n SER 70 N 3.89 -1.81 -4.79 1.61 3.41 -1.26 -4.18 113.62 110.48 2p1b n SER 70 Ca 0.00 0.82 -0.38 0.00 -0.26 0.00 0.00 58.87 59.05 2p1b n SER 70 Cb 0.00 -1.02 -0.06 0.00 -0.26 0.00 0.00 64.21 62.87 2p1b n SER 70 CO 0.00 0.00 0.00 -2.84 -0.16 0.00 0.00 175.04 172.04 2p1b s PRO 71 N -1.42 4.18 0.23 4.33 0.02 -1.26 -1.51 135.00 139.57 2p1b s PRO 71 Ca 0.62 0.60 0.07 0.00 0.02 0.00 0.00 61.00 62.31 2p1b s PRO 71 Cb -0.58 -3.30 -0.04 0.00 0.02 0.00 0.00 34.50 30.61 2p1b s PRO 71 CO 0.60 0.50 0.17 0.96 -0.33 0.00 0.00 177.00 178.90 2p1b s ILE 72 N -0.55 4.43 -0.16 2.83 -4.36 -0.89 -4.88 121.20 117.62 2p1b s ILE 72 Ca 0.28 -1.33 -0.02 0.00 -0.26 0.00 0.00 60.65 59.32 2p1b s ILE 72 Cb -0.18 -3.36 -0.01 0.00 1.25 0.00 0.00 42.46 40.16 2p1b s ILE 72 CO 0.15 -0.28 -0.09 -0.54 0.24 0.00 0.00 174.94 174.42 2p1b s LYS 73 N -3.63 3.43 0.11 0.37 1.02 -1.26 -3.19 119.74 116.59 2p1b s LYS 73 Ca 0.32 -0.64 0.08 0.00 0.02 0.00 0.00 55.97 55.76 2p1b s LYS 73 Cb -0.08 -2.80 -0.04 0.00 -0.52 0.00 0.00 37.83 34.39 2p1b s LYS 73 CO 0.24 0.09 -0.21 0.08 -0.92 0.00 0.00 175.35 174.63 2p1b s VAL 74 N 0.71 1.71 -0.22 3.17 1.01 -0.32 -4.97 120.40 121.51 2p1b s VAL 74 Ca -0.04 -1.57 -0.16 0.00 0.00 0.00 0.00 61.98 60.21 2p1b s VAL 74 Cb -0.15 -1.58 -0.04 0.00 0.00 0.00 0.00 36.38 34.62 2p1b s VAL 74 CO 0.02 -0.09 0.40 -0.89 0.00 0.00 0.00 175.10 174.55 2p1b s THR 75 N -1.24 5.19 -0.17 3.92 2.01 -1.26 -0.73 115.64 123.35 2p1b s THR 75 Ca 0.07 0.70 -0.19 0.00 0.31 0.00 0.00 61.69 62.58 2p1b s THR 75 Cb -0.10 -3.73 -0.16 0.00 0.01 0.00 0.00 72.50 68.53 2p1b s THR 75 CO 0.04 0.23 0.21 -0.07 -0.69 0.00 0.00 174.62 174.34 2p1b h LEU 76 N 7.86 0.00 -7.36 4.42 3.38 -0.64 -3.48 115.31 119.49 2p1b h LEU 76 Ca -0.35 -0.45 -0.07 0.00 0.09 0.00 0.00 57.88 57.10 2p1b h LEU 76 Cb 1.16 0.00 -0.16 0.00 0.09 0.00 0.00 40.66 41.75 2p1b h LEU 76 CO 0.71 1.18 -0.09 0.00 0.09 0.00 0.00 178.44 180.33 2p1b s ALA 77 N -2.43 -1.03 -0.29 1.53 0.00 -1.18 -5.01 121.76 113.36 2p1b s ALA 77 Ca -0.22 0.31 0.02 0.00 0.00 0.00 0.00 51.96 52.07 2p1b s ALA 77 Cb 0.03 0.37 0.07 0.00 0.00 0.00 0.00 23.12 23.59 2p1b s ALA 77 CO 0.49 -0.47 -0.05 0.99 0.00 0.00 0.00 175.76 176.71 2p1b s THR 78 N -2.55 2.35 0.31 0.00 2.01 -1.26 -1.23 115.64 115.27 2p1b s THR 78 Ca -0.05 -1.76 0.09 0.00 0.31 0.00 0.00 61.69 60.28 2p1b s THR 78 Cb -0.01 -2.46 -0.04 0.00 0.01 0.00 0.00 72.50 70.00 2p1b s THR 78 CO -0.03 -0.17 0.07 -0.76 -0.69 0.00 0.00 174.62 173.03 2p1b s LEU 79 N 1.08 3.19 -0.30 4.42 1.43 0.80 -4.95 118.68 124.35 2p1b s LEU 79 Ca -0.04 -0.77 -0.04 0.00 -1.03 0.00 0.00 54.13 52.26 2p1b s LEU 79 Cb -0.20 -1.66 0.18 0.00 0.03 0.00 0.00 46.19 44.55 2p1b s LEU 79 CO -0.05 -0.18 0.67 -0.75 0.23 0.00 0.00 176.35 176.27 2p1b s LYS 80 N -3.76 0.52 0.15 1.70 2.20 -1.04 -0.83 119.74 118.68 2p1b s LYS 80 Ca 0.35 0.95 -0.06 0.00 -0.36 0.00 0.00 55.97 56.85 2p1b s LYS 80 Cb -0.03 0.53 0.22 0.00 -1.51 0.00 0.00 37.83 37.04 2p1b s LYS 80 CO 0.21 -0.52 0.88 -0.12 -0.36 0.00 0.00 175.35 175.44 2p1b n MET 81 N 5.43 -0.08 -0.00 4.03 0.00 -1.26 0.59 117.12 125.83 2p1b n MET 81 Ca -0.03 0.88 0.16 0.00 -0.00 0.00 0.00 57.70 58.71 2p1b n MET 81 Cb 0.51 -1.31 0.89 0.00 0.00 0.00 0.00 33.22 33.31 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 -4.89 0.19 0.00 6.12 3.41 -1.26 -4.18 113.62 113.01 2p1b n SER 82 Ca 0.08 -1.07 0.00 0.00 -0.26 0.00 0.00 58.87 57.62 2p1b n SER 82 Cb 0.27 -0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.22 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 -0.85 0.00 -3.01 -3.33 0.31 0.20 -5.03 118.33 106.63 2p1b n VAL 83 Ca 0.23 0.00 -0.01 0.00 -0.01 0.00 0.00 64.34 64.55 2p1b n VAL 83 Cb 0.14 -0.31 -0.00 0.00 -0.91 0.00 0.00 33.84 32.76 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 -1.60 0.85 0.45 5.55 0.74 0.73 -4.98 119.66 121.41 2p1b s GLN 84 Ca 0.00 -0.53 0.30 0.00 0.05 0.00 0.00 55.36 55.18 2p1b s GLN 84 Cb 0.00 0.04 1.11 0.00 1.10 0.00 0.00 33.01 35.26 2p1b s GLN 84 CO 0.00 -1.15 1.86 -1.35 -0.55 0.00 0.00 175.29 174.10 2p1b h PRO 85 N 6.11 0.00 -4.43 1.67 0.11 -1.73 -2.75 132.00 130.97 2p1b h PRO 85 Ca 0.05 0.00 -0.21 0.00 0.11 0.00 0.00 66.00 65.94 2p1b h PRO 85 Cb 1.16 0.00 -0.18 0.00 0.11 0.00 0.00 31.00 32.09 2p1b h PRO 85 CO 0.05 0.00 -0.71 0.99 -0.21 0.00 0.00 178.00 178.12 2p1b s THR 86 N -3.49 0.45 -0.11 -1.15 2.01 -1.26 -1.40 115.64 110.69 2p1b s THR 86 Ca 0.03 -1.44 -0.06 0.00 0.31 0.00 0.00 61.69 60.53 2p1b s THR 86 Cb 0.09 -1.04 0.05 0.00 0.01 0.00 0.00 72.50 71.60 2p1b s THR 86 CO 0.53 -0.66 0.26 -0.69 -0.69 0.00 0.00 174.62 173.37 2p1b s VAL 87 N -2.54 -0.04 -0.37 3.82 1.01 -0.29 -4.99 120.40 117.00 2p1b s VAL 87 Ca -0.01 0.14 -0.14 0.00 0.00 0.00 0.00 61.98 61.96 2p1b s VAL 87 Cb -0.02 -0.40 -0.00 0.00 0.00 0.00 0.00 36.38 35.96 2p1b s VAL 87 CO -0.03 0.06 0.29 -0.44 0.00 0.00 0.00 175.10 174.97 2p1b s SER 88 N 1.23 6.10 0.29 3.32 0.01 -1.26 -1.61 113.70 121.78 2p1b s SER 88 Ca -0.09 -0.57 0.16 0.00 1.31 0.00 0.00 55.95 56.76 2p1b s SER 88 Cb -0.10 -2.16 0.09 0.00 0.21 0.00 0.00 66.02 64.07 2p1b s SER 88 CO -0.09 -0.34 1.43 -0.07 0.41 0.00 0.00 173.24 174.59 2p1b h LEU 89 N 8.60 0.00 -1.34 2.44 3.38 -1.17 -3.49 115.31 123.73 2p1b h LEU 89 Ca -0.29 0.00 -0.24 0.00 0.09 0.00 0.00 57.88 57.43 2p1b h LEU 89 Cb 1.14 0.00 0.10 0.00 0.09 0.00 0.00 40.66 41.99 2p1b h LEU 89 CO 0.68 0.42 -0.48 0.61 0.09 0.00 0.00 178.44 179.76 2p1b n GLY 90 N 1.21 -0.07 1.14 0.83 0.00 -1.24 -4.01 105.19 103.05 2p1b n GLY 90 Ca 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 46.02 45.96 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 -1.30 0.66 3.55 -0.02 0.00 -0.95 -4.97 105.19 102.17 2p1b n GLY 91 Ca -0.10 -0.53 -0.40 0.00 0.00 0.00 0.00 46.02 45.00 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 -2.90 2.18 -0.09 1.61 5.99 -0.79 -4.78 117.98 119.20 2p1b s PHE 92 Ca 0.00 0.02 -0.26 0.00 0.00 0.00 0.00 56.93 56.69 2p1b s PHE 92 Cb 0.00 -4.51 -0.03 0.00 0.00 0.00 0.00 43.02 38.48 2p1b s PHE 92 CO 0.00 -2.09 0.84 -1.21 -0.00 0.00 0.00 175.22 172.77 2p1b s GLU 93 N 5.93 4.42 0.10 10.12 2.02 -1.26 -1.26 118.70 138.76 2p1b s GLU 93 Ca 0.44 1.11 0.09 0.00 0.02 0.00 0.00 54.97 56.63 2p1b s GLU 93 Cb -0.08 -3.50 -0.04 0.00 0.10 0.00 0.00 34.13 30.62 2p1b s GLU 93 CO 0.11 -0.13 -0.23 0.42 0.02 0.00 0.00 175.26 175.45 2p1b s ILE 94 N 1.42 1.93 -0.17 -1.63 1.01 0.24 -4.97 121.20 119.02 2p1b s ILE 94 Ca 0.42 -1.57 -0.17 0.00 0.00 0.00 0.00 60.65 59.33 2p1b s ILE 94 Cb -0.18 -1.72 -0.04 0.00 0.01 0.00 0.00 42.46 40.53 2p1b s ILE 94 CO 0.19 0.05 0.46 -0.89 0.00 0.00 0.00 174.94 174.74 2p1b s THR 95 N -1.06 5.17 0.95 2.92 2.01 -1.26 -0.45 115.64 123.91 2p1b s THR 95 Ca 0.10 0.86 -0.11 0.00 0.31 0.00 0.00 61.69 62.84 2p1b s THR 95 Cb -0.10 -3.79 0.16 0.00 0.01 0.00 0.00 72.50 68.79 2p1b s THR 95 CO 0.04 0.26 1.10 -2.84 -0.69 0.00 0.00 174.62 172.49 2p1b s PRO 96 N 1.17 0.79 0.77 4.92 0.02 -1.26 -4.59 135.00 136.82 2p1b s PRO 96 Ca 0.23 1.23 -0.11 0.00 0.02 0.00 0.00 61.00 62.37 2p1b s PRO 96 Cb -0.15 -1.72 0.05 0.00 0.02 0.00 0.00 34.50 32.70 2p1b s PRO 96 CO 0.09 -2.69 1.09 -1.25 -0.33 0.00 0.00 177.00 173.91 2p1b s PRO 97 N -4.69 2.30 -0.13 5.54 0.04 -1.26 -5.02 135.00 131.78 2p1b s PRO 97 Ca 0.66 0.74 -0.26 0.00 0.04 0.00 0.00 61.00 62.19 2p1b s PRO 97 Cb -0.22 -1.93 0.06 0.00 0.04 0.00 0.00 34.50 32.45 2p1b s PRO 97 CO 0.59 -1.50 0.63 0.54 0.04 0.00 0.00 177.00 177.30 2p1b s VAL 98 N -3.11 0.01 -0.07 -0.36 0.11 -0.61 -4.61 120.40 111.75 2p1b s VAL 98 Ca 0.60 -0.05 0.04 0.00 -2.93 0.00 0.00 61.98 59.64 2p1b s VAL 98 Cb -0.14 -0.92 -0.01 0.00 -1.53 0.00 0.00 36.38 33.78 2p1b s VAL 98 CO 0.55 -0.03 -0.21 -0.69 -3.33 0.00 0.00 175.10 171.38 2p1b s VAL 99 N -0.58 2.39 -0.20 2.04 1.01 0.45 -0.36 120.40 125.15 2p1b s VAL 99 Ca -0.07 -0.94 -0.02 0.00 0.00 0.00 0.00 61.98 60.95 2p1b s VAL 99 Cb -0.02 -1.91 0.00 0.00 0.00 0.00 0.00 36.38 34.45 2p1b s VAL 99 CO 0.06 0.56 -0.10 -0.76 0.00 0.00 0.00 175.10 174.86 2p1b s LEU 100 N -0.12 2.62 0.30 3.92 1.43 -0.05 0.18 118.68 126.96 2p1b s LEU 100 Ca -0.04 -0.48 0.02 0.00 -1.03 0.00 0.00 54.13 52.60 2p1b s LEU 100 Cb -0.14 -1.64 -0.04 0.00 0.03 0.00 0.00 46.19 44.39 2p1b s LEU 100 CO 0.04 -0.01 0.12 0.00 0.23 0.00 0.00 176.35 176.73 2p1b s ARG 101 N 1.40 1.56 -0.78 1.70 1.70 0.77 -1.19 118.95 124.11 2p1b s ARG 101 Ca 0.05 -1.88 -0.07 0.00 -0.47 0.00 0.00 55.73 53.36 2p1b s ARG 101 Cb -0.14 -0.32 0.20 0.00 -0.57 0.00 0.00 34.95 34.13 2p1b s ARG 101 CO -0.07 -0.36 0.67 -1.17 -1.08 0.00 0.00 175.30 173.30 2p1b s LEU 102 N -3.39 5.93 0.00 -1.89 2.96 -1.26 -0.71 118.68 120.32 2p1b s LEU 102 Ca 0.35 -3.01 0.06 0.00 -0.22 0.00 0.00 54.13 51.32 2p1b s LEU 102 Cb 0.06 -2.02 0.38 0.00 0.50 0.00 0.00 46.19 45.11 2p1b s LEU 102 CO 0.15 -0.40 0.79 1.17 -1.32 0.00 0.00 176.35 176.74 2p1b n LYS 103 N 3.40 0.40 -3.64 1.98 4.81 -0.86 -4.66 118.16 119.59 2p1b n LYS 103 Ca 0.14 0.00 -0.07 0.00 -0.87 0.00 0.00 58.31 57.50 2p1b n LYS 103 Cb 0.41 -1.24 -0.07 0.00 0.02 0.00 0.00 35.03 34.15 2p1b n LYS 103 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 2p1b n GLY 105 N 1.86 -1.53 0.07 0.00 0.00 -1.25 -2.62 105.19 101.73 2p1b n GLY 105 Ca -0.11 -1.46 -0.12 0.00 0.00 0.00 0.00 46.02 44.33 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 0.08 -2.74 1.61 4.64 -1.92 -3.38 113.55 111.85 2p1b h SER 106 Ca 0.00 -0.30 0.00 0.00 -0.47 0.00 0.00 61.79 61.02 2p1b h SER 106 Cb 0.00 -0.02 0.00 0.00 -0.31 0.00 0.00 62.40 62.07 2p1b h SER 106 CO 0.00 0.36 0.00 0.61 -0.87 0.00 0.00 176.83 176.93 2p1b n GLY 107 N -0.29 -1.79 3.79 -0.77 0.00 -1.26 -1.32 105.19 103.54 2p1b n GLY 107 Ca -0.07 -1.90 -0.34 0.00 0.00 0.00 0.00 46.02 43.71 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 3.40 -0.06 1.61 0.04 -1.26 -3.52 135.00 135.21 2p1b s PRO 108 Ca 0.00 1.37 0.02 0.00 0.04 0.00 0.00 61.00 62.43 2p1b s PRO 108 Cb 0.00 -2.03 0.01 0.00 0.04 0.00 0.00 34.50 32.52 2p1b s PRO 108 CO 0.00 -0.77 -0.13 0.08 0.04 0.00 0.00 177.00 176.23 2p1b s VAL 109 N -2.14 1.16 -0.12 -0.36 1.01 -0.20 -0.35 120.40 119.40 2p1b s VAL 109 Ca 0.67 -0.50 -0.10 0.00 0.00 0.00 0.00 61.98 62.06 2p1b s VAL 109 Cb -0.19 -1.05 -0.05 0.00 0.00 0.00 0.00 36.38 35.10 2p1b s VAL 109 CO 0.30 0.36 0.20 -1.00 0.00 0.00 0.00 175.10 174.96 2p1b s HIS 110 N 0.62 3.57 -0.14 5.22 3.76 0.30 -0.63 115.29 127.99 2p1b s HIS 110 Ca -0.14 0.58 0.01 0.00 -0.15 0.00 0.00 55.06 55.36 2p1b s HIS 110 Cb -0.16 -2.09 0.02 0.00 1.11 0.00 0.00 32.58 31.47 2p1b s HIS 110 CO 0.04 0.58 -0.16 0.42 -0.85 0.00 0.00 174.74 174.77 2p1b s ILE 111 N -0.60 1.68 0.42 0.60 1.01 -0.90 0.44 121.20 123.84 2p1b s ILE 111 Ca 0.15 -0.72 0.07 0.00 0.00 0.00 0.00 60.65 60.16 2p1b s ILE 111 Cb -0.13 -1.55 -0.04 0.00 0.01 0.00 0.00 42.46 40.75 2p1b s ILE 111 CO 0.04 0.48 0.23 -0.94 0.00 0.00 0.00 174.94 174.76 2p1b s SER 112 N 1.29 4.58 0.00 3.58 1.04 0.17 -2.92 113.70 121.44 2p1b s SER 112 Ca 0.01 -1.01 0.00 0.00 0.48 0.00 0.00 55.95 55.43 2p1b s SER 112 Cb -0.14 -0.46 0.00 0.00 0.10 0.00 0.00 66.02 65.52 2p1b s SER 112 CO -0.08 -0.59 0.00 0.61 0.98 0.00 0.00 173.24 174.15 2p1b n GLY 113 N -1.33 -0.47 3.20 7.32 0.00 -0.38 -0.32 105.19 113.21 2p1b n GLY 113 Ca -0.00 -1.16 -0.18 0.00 0.00 0.00 0.00 46.02 44.68 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 -2.00 0.91 -0.39 1.61 -0.21 -0.36 -1.52 119.66 117.70 2p1b s GLN 114 Ca 0.00 -1.08 -0.03 0.00 0.02 0.00 0.00 55.36 54.27 2p1b s GLN 114 Cb 0.00 -0.87 0.10 0.00 1.00 0.00 0.00 33.01 33.23 2p1b s GLN 114 CO 0.00 0.18 0.18 -1.58 -2.12 0.00 0.00 175.29 171.95 2p1b s HIS 115 N -1.64 3.53 0.14 0.91 5.65 0.28 -1.19 115.29 122.96 2p1b s HIS 115 Ca 0.03 -2.29 -0.24 0.00 0.25 0.00 0.00 55.06 52.81 2p1b s HIS 115 Cb -0.08 -3.04 -0.08 0.00 -1.18 0.00 0.00 32.58 28.21 2p1b s HIS 115 CO 0.03 -0.94 0.73 -0.51 -0.65 0.00 0.00 174.74 173.40 2p1b s LEU 116 N 1.17 4.57 0.07 8.88 1.43 -0.06 -1.84 118.68 132.91 2p1b s LEU 116 Ca 0.06 1.55 0.04 0.00 -1.03 0.00 0.00 54.13 54.75 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 -0.03 0.21 -0.11 -0.69 0.23 0.00 0.00 176.35 175.96 2p1b s VAL 117 N -1.07 0.89 -2.29 -1.59 1.01 0.13 -1.76 120.40 115.72 2p1b s VAL 117 Ca 0.34 -1.34 0.30 0.00 0.00 0.00 0.00 61.98 61.28 2p1b s VAL 117 Cb -0.22 -1.02 0.70 0.00 0.00 0.00 0.00 36.38 35.84 2p1b s VAL 117 CO 0.25 -0.37 1.95 0.00 0.00 0.00 0.00 175.10 176.92