#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 3.61 0.06 1.69 6.03 -1.26 0.76 114.94 125.82 2p1b s ASN 16 Ca 0.00 -0.65 0.02 0.00 -1.03 0.00 0.00 52.86 51.19 2p1b s ASN 16 Cb 0.00 -0.39 -0.03 0.00 -3.03 0.00 0.00 41.25 37.80 2p1b s ASN 16 CO 0.00 0.18 -0.06 -0.31 -2.03 0.00 0.00 177.10 174.87 2p1b s TYR 17 N -1.10 0.67 0.59 1.54 1.51 -0.86 -4.95 117.35 114.75 2p1b s TYR 17 Ca 0.16 -0.67 -0.19 0.00 -1.01 0.00 0.00 57.07 55.36 2p1b s TYR 17 Cb -0.10 -0.41 -0.03 0.00 -0.11 0.00 0.00 41.96 41.31 2p1b s TYR 17 CO 0.08 -0.14 1.26 -0.51 -1.11 0.00 0.00 175.55 175.13 2p1b s LEU 18 N -2.09 3.70 -0.01 -1.29 1.43 -1.26 0.16 118.68 119.32 2p1b s LEU 18 Ca -0.03 2.53 0.00 0.00 -1.03 0.00 0.00 54.13 55.60 2p1b s LEU 18 Cb -0.04 -4.51 0.01 0.00 0.03 0.00 0.00 46.19 41.68 2p1b s LEU 18 CO -0.02 -1.66 0.01 0.12 0.23 0.00 0.00 176.35 175.03 2p1b s PHE 19 N -1.47 0.11 0.16 0.29 5.36 -1.03 -4.50 117.98 116.90 2p1b s PHE 19 Ca 0.77 0.04 -0.03 0.00 -0.96 0.00 0.00 56.93 56.74 2p1b s PHE 19 Cb -0.34 -0.19 -0.03 0.00 -0.34 0.00 0.00 43.02 42.12 2p1b s PHE 19 CO 0.38 -0.06 0.13 0.20 -1.46 0.00 0.00 175.22 174.41 2p1b s GLY 20 N 0.55 0.98 0.36 13.12 0.00 -1.26 -2.05 107.32 119.02 2p1b s GLY 20 Ca -0.05 -1.40 -0.03 0.00 0.00 0.00 0.00 44.72 43.24 2p1b s GLY 20 CO -0.01 -1.25 0.53 0.00 0.00 0.00 0.00 173.10 172.36 2p1b s GLU 22 N -2.84 0.81 0.07 0.00 2.12 -1.25 -2.95 118.70 114.66 2p1b s GLU 22 Ca 0.29 1.00 0.01 0.00 0.36 0.00 0.00 54.97 56.63 2p1b s GLU 22 Cb -0.01 0.38 -0.04 0.00 0.26 0.00 0.00 34.13 34.72 2p1b s GLU 22 CO 0.20 -0.10 -0.06 -0.51 -0.54 0.00 0.00 175.26 174.25 2p1b s LEU 23 N 0.50 2.43 0.00 2.70 1.43 0.06 -4.75 118.68 121.04 2p1b s LEU 23 Ca -0.01 -0.86 -0.11 0.00 -1.03 0.00 0.00 54.13 52.12 2p1b s LEU 23 Cb -0.05 -0.05 0.05 0.00 0.03 0.00 0.00 46.19 46.17 2p1b s LEU 23 CO -0.01 -0.41 0.67 0.29 0.23 0.00 0.00 176.35 177.12 2p1b n LYS 24 N 0.46 0.97 0.00 1.70 5.02 -1.23 -1.91 118.16 123.17 2p1b n LYS 24 Ca -0.16 -2.17 0.05 0.00 -2.02 0.00 0.00 58.31 54.01 2p1b n LYS 24 Cb 0.59 2.55 0.27 0.00 -0.02 0.00 0.00 35.03 38.42 2p1b n LYS 24 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2p1b n ALA 25 N -0.78 2.02 -1.23 7.82 0.00 -1.24 -3.06 120.51 124.03 2p1b n ALA 25 Ca -0.15 -0.06 0.00 0.00 0.00 0.00 0.00 53.44 53.23 2p1b n ALA 25 Cb 0.55 -1.15 0.00 0.00 0.00 0.00 0.00 19.45 18.85 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 -0.81 0.00 -3.93 0.00 8.00 -1.26 -4.93 116.55 113.62 2p1b n ASP 26 Ca 0.07 -1.00 -0.29 0.00 0.71 0.00 0.00 54.79 54.28 2p1b n ASP 26 Cb 0.03 0.00 -0.11 0.00 -0.02 0.00 0.00 41.12 41.02 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 0.00 2.58 0.80 -1.24 2.36 -1.17 -5.07 119.74 117.99 2p1b s LYS 27 Ca 0.00 -3.36 -0.04 0.00 -2.55 0.00 0.00 55.97 50.02 2p1b s LYS 27 Cb 0.00 -3.49 0.16 0.00 -1.05 0.00 0.00 37.83 33.45 2p1b s LYS 27 CO 0.00 -1.29 1.10 0.34 1.55 0.00 0.00 175.35 177.05 2p1b s ASP 28 N -1.33 3.89 -0.10 1.43 2.15 -1.26 -3.55 116.67 117.90 2p1b s ASP 28 Ca 0.25 -0.36 -0.04 0.00 0.43 0.00 0.00 52.55 52.84 2p1b s ASP 28 Cb -0.04 0.16 0.05 0.00 -0.30 0.00 0.00 42.92 42.79 2p1b s ASP 28 CO -0.16 -2.19 0.18 -0.47 -0.17 0.00 0.00 175.17 172.35 2p1b s TYR 29 N -3.36 -0.21 -0.18 -5.34 5.04 -0.60 -5.02 117.35 107.68 2p1b s TYR 29 Ca 0.70 0.60 -0.11 0.00 -2.44 0.00 0.00 57.07 55.83 2p1b s TYR 29 Cb -0.04 -0.25 -0.05 0.00 0.35 0.00 0.00 41.96 41.98 2p1b s TYR 29 CO 0.47 -0.32 0.16 -1.01 -1.34 0.00 0.00 175.55 173.51 2p1b s HIS 30 N 2.31 3.44 -0.44 4.97 3.76 -1.26 -0.36 115.29 127.71 2p1b s HIS 30 Ca 0.03 0.40 -0.07 0.00 -0.15 0.00 0.00 55.06 55.27 2p1b s HIS 30 Cb -0.12 -2.18 0.11 0.00 1.11 0.00 0.00 32.58 31.49 2p1b s HIS 30 CO -0.07 0.32 0.28 0.12 -0.85 0.00 0.00 174.74 174.54 2p1b s PHE 31 N 0.26 3.44 0.13 1.40 5.36 0.35 -4.97 117.98 123.96 2p1b s PHE 31 Ca 0.10 -1.93 0.06 0.00 -0.96 0.00 0.00 56.93 54.20 2p1b s PHE 31 Cb -0.11 -3.26 -0.04 0.00 -0.34 0.00 0.00 43.02 39.26 2p1b s PHE 31 CO -0.00 -0.95 -0.13 -1.59 -1.46 0.00 0.00 175.22 171.08 2p1b s LYS 32 N 1.32 1.05 0.05 10.12 -2.85 -1.26 -0.03 119.74 128.14 2p1b s LYS 32 Ca 0.05 -1.31 -0.10 0.00 -1.00 0.00 0.00 55.97 53.62 2p1b s LYS 32 Cb -0.24 -0.86 0.00 0.00 -2.06 0.00 0.00 37.83 34.67 2p1b s LYS 32 CO -0.01 0.15 0.20 0.08 0.10 0.00 0.00 175.35 175.88 2p1b s VAL 33 N -2.43 0.11 -0.51 1.79 1.01 -1.26 -5.07 120.40 114.04 2p1b s VAL 33 Ca 0.11 -0.92 0.02 0.00 0.00 0.00 0.00 61.98 61.20 2p1b s VAL 33 Cb -0.03 -0.97 0.47 0.00 0.00 0.00 0.00 36.38 35.84 2p1b s VAL 33 CO 0.03 -0.51 1.72 -0.90 0.00 0.00 0.00 175.10 175.44 2p1b n ASP 34 N 0.57 6.27 0.00 3.32 5.75 -1.26 -5.01 116.55 126.19 2p1b n ASP 34 Ca -0.18 -3.77 0.00 0.00 -0.01 0.00 0.00 54.79 50.83 2p1b n ASP 34 Cb 0.59 -0.74 0.00 0.00 -1.03 0.00 0.00 41.12 39.94 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 -0.88 0.00 -3.65 0.11 1.02 -1.26 -5.27 120.64 110.72 2p1b n GLU 39 Ca 0.55 0.00 -0.03 0.00 -0.02 0.00 0.00 57.16 57.65 2p1b n GLU 39 Cb 0.84 0.00 -0.07 0.00 -0.02 0.00 0.00 31.44 32.19 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 0.00 -0.20 -0.28 -0.32 3.76 -1.26 -2.23 115.29 114.77 2p1b s HIS 40 Ca 0.00 0.45 -0.19 0.00 -0.15 0.00 0.00 55.06 55.17 2p1b s HIS 40 Cb 0.00 0.37 0.09 0.00 1.11 0.00 0.00 32.58 34.14 2p1b s HIS 40 CO 0.00 -0.10 0.75 -1.14 -0.85 0.00 0.00 174.74 173.40 2p1b s GLN 41 N 0.37 0.71 -0.31 1.40 2.00 0.98 -4.66 119.66 120.15 2p1b s GLN 41 Ca 0.02 1.06 -0.10 0.00 -2.00 0.00 0.00 55.36 54.35 2p1b s GLN 41 Cb -0.04 0.23 -0.01 0.00 0.80 0.00 0.00 33.01 33.98 2p1b s GLN 41 CO -0.13 -0.12 0.16 -1.17 -0.50 0.00 0.00 175.29 173.54 2p1b s LEU 42 N 1.13 4.13 -0.27 3.68 2.96 -0.48 0.95 118.68 130.78 2p1b s LEU 42 Ca -0.06 -0.47 -0.08 0.00 -0.22 0.00 0.00 54.13 53.30 2p1b s LEU 42 Cb -0.05 -2.02 -0.02 0.00 0.50 0.00 0.00 46.19 44.60 2p1b s LEU 42 CO -0.12 -0.19 0.09 -0.55 -1.32 0.00 0.00 176.35 174.27 2p1b s SER 43 N 1.64 5.24 -0.05 3.68 0.15 -0.19 -0.04 113.70 124.13 2p1b s SER 43 Ca 0.05 -0.34 -0.20 0.00 0.70 0.00 0.00 55.95 56.16 2p1b s SER 43 Cb -0.17 -1.94 -0.05 0.00 -1.71 0.00 0.00 66.02 62.15 2p1b s SER 43 CO 0.07 -0.09 0.58 -0.76 1.20 0.00 0.00 173.24 174.24 2p1b s LEU 44 N 1.60 4.36 0.00 3.45 1.43 0.72 0.11 118.68 130.35 2p1b s LEU 44 Ca 0.06 1.07 0.00 0.00 -1.03 0.00 0.00 54.13 54.23 2p1b s LEU 44 Cb -0.16 -2.89 0.00 0.00 0.03 0.00 0.00 46.19 43.18 2p1b s LEU 44 CO 0.04 0.04 0.00 0.54 0.23 0.00 0.00 176.35 177.20 2p1b n ARG 45 N 3.15 0.00 -4.08 1.70 5.12 0.74 -1.21 116.66 122.09 2p1b n ARG 45 Ca -0.06 0.00 -0.26 0.00 -1.93 0.00 0.00 57.85 55.60 2p1b n ARG 45 Cb 0.51 0.00 -0.05 0.00 -1.16 0.00 0.00 32.46 31.76 2p1b n ARG 45 CO 0.00 0.00 0.00 0.95 -1.93 0.00 0.00 177.63 176.65 2p1b s THR 46 N 0.00 4.52 -0.20 0.55 -4.23 -1.17 0.77 115.64 115.89 2p1b s THR 46 Ca 0.00 -1.07 -0.02 0.00 -1.18 0.00 0.00 61.69 59.42 2p1b s THR 46 Cb 0.00 -3.31 0.06 0.00 1.34 0.00 0.00 72.50 70.59 2p1b s THR 46 CO 0.00 -0.11 0.02 -0.69 -0.54 0.00 0.00 174.62 173.29 2p1b s VAL 47 N -1.76 0.71 0.03 2.29 1.01 -0.50 -1.16 120.40 121.02 2p1b s VAL 47 Ca 0.31 -0.65 0.01 0.00 0.00 0.00 0.00 61.98 61.65 2p1b s VAL 47 Cb -0.10 -1.15 -0.02 0.00 0.00 0.00 0.00 36.38 35.10 2p1b s VAL 47 CO 0.24 -0.16 -0.05 -0.94 0.00 0.00 0.00 175.10 174.18 2p1b s SER 48 N 1.78 0.53 0.43 3.32 1.04 -0.35 -1.74 113.70 118.70 2p1b s SER 48 Ca -0.02 -0.53 -0.22 0.00 0.48 0.00 0.00 55.95 55.66 2p1b s SER 48 Cb -0.17 0.07 -0.09 0.00 0.10 0.00 0.00 66.02 65.93 2p1b s SER 48 CO -0.08 -0.26 1.02 -0.76 0.98 0.00 0.00 173.24 174.14 2p1b s LEU 49 N -1.55 4.01 0.13 2.42 1.43 -0.91 0.30 118.68 124.52 2p1b s LEU 49 Ca -0.13 1.93 -0.06 0.00 -1.03 0.00 0.00 54.13 54.85 2p1b s LEU 49 Cb -0.10 -4.37 -0.06 0.00 0.03 0.00 0.00 46.19 41.70 2p1b s LEU 49 CO -0.01 -0.55 0.38 -0.83 0.23 0.00 0.00 176.35 175.58 2p1b s GLY 50 N -1.82 2.25 0.00 -3.19 0.00 -0.90 -4.82 107.32 98.84 2p1b s GLY 50 Ca 0.61 -0.53 0.00 0.00 0.00 0.00 0.00 44.72 44.81 2p1b s GLY 50 CO 0.22 -0.42 0.00 0.00 0.00 0.00 0.00 173.10 172.90 2p1b n ALA 51 N 0.21 0.00 0.23 3.20 0.00 -1.26 -1.44 120.51 121.45 2p1b n ALA 51 Ca -0.03 0.00 0.03 0.00 0.00 0.00 0.00 53.44 53.44 2p1b n ALA 51 Cb 0.52 0.00 0.04 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 -0.79 -0.35 3.77 0.00 0.00 -1.26 -5.04 105.19 101.51 2p1b n GLY 52 Ca 0.00 -0.20 -0.40 0.00 0.00 0.00 0.00 46.02 45.42 2p1b n GLY 52 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2p1b s ALA 53 N -0.62 3.38 0.74 4.61 0.00 -0.52 -4.97 121.76 124.38 2p1b s ALA 53 Ca 0.09 1.06 -0.15 0.00 0.00 0.00 0.00 51.96 52.95 2p1b s ALA 53 Cb 0.06 -3.40 0.02 0.00 0.00 0.00 0.00 23.12 19.80 2p1b s ALA 53 CO 0.09 -0.44 1.03 1.63 0.00 0.00 0.00 175.76 178.06 2p1b n LYS 54 N 0.76 0.47 -0.84 0.00 5.02 -1.26 -4.88 118.16 117.43 2p1b n LYS 54 Ca 0.01 0.22 -0.13 0.00 -2.02 0.00 0.00 58.31 56.39 2p1b n LYS 54 Cb 0.44 -2.28 -0.12 0.00 -0.02 0.00 0.00 35.03 33.05 2p1b n LYS 54 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 2p1b n ASP 55 N -2.00 4.63 -4.76 4.39 2.03 -1.26 -4.76 116.55 114.83 2p1b n ASP 55 Ca 0.13 -2.31 -0.23 0.00 0.52 0.00 0.00 54.79 52.90 2p1b n ASP 55 Cb 0.50 -1.17 -0.06 0.00 -0.72 0.00 0.00 41.12 39.66 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 1.57 2.37 0.65 -0.67 -1.05 -1.26 -4.89 118.70 115.44 2p1b s GLU 56 Ca 0.54 -1.60 -0.17 0.00 -0.15 0.00 0.00 54.97 53.59 2p1b s GLU 56 Cb 0.24 -2.17 -0.00 0.00 -0.44 0.00 0.00 34.13 31.76 2p1b s GLU 56 CO -0.01 0.02 1.19 -1.17 0.95 0.00 0.00 175.26 176.24 2p1b s LEU 57 N -3.90 3.49 0.01 1.83 2.96 -1.26 -4.55 118.68 117.25 2p1b s LEU 57 Ca 0.40 2.30 0.01 0.00 -0.22 0.00 0.00 54.13 56.62 2p1b s LEU 57 Cb -0.01 -4.59 -0.01 0.00 0.50 0.00 0.00 46.19 42.08 2p1b s LEU 57 CO 0.23 -1.83 -0.03 -1.00 -1.32 0.00 0.00 176.35 172.40 2p1b s HIS 58 N -1.87 0.23 -0.06 5.38 3.76 0.77 -3.77 115.29 119.74 2p1b s HIS 58 Ca 0.74 -0.20 -0.02 0.00 -0.15 0.00 0.00 55.06 55.43 2p1b s HIS 58 Cb -0.28 -0.15 0.04 0.00 1.11 0.00 0.00 32.58 33.30 2p1b s HIS 58 CO 0.39 -0.06 0.11 0.42 -0.85 0.00 0.00 174.74 174.75 2p1b s ILE 59 N -0.52 -0.12 -0.19 0.60 1.01 -0.93 -0.36 121.20 120.69 2p1b s ILE 59 Ca -0.04 0.29 -0.06 0.00 0.00 0.00 0.00 60.65 60.84 2p1b s ILE 59 Cb -0.04 -0.20 -0.03 0.00 0.01 0.00 0.00 42.46 42.20 2p1b s ILE 59 CO -0.00 0.12 0.02 -0.69 0.00 0.00 0.00 174.94 174.38 2p1b s VAL 60 N 1.65 4.22 0.08 2.92 1.01 -0.72 -0.15 120.40 129.41 2p1b s VAL 60 Ca -0.03 -0.23 0.08 0.00 0.00 0.00 0.00 61.98 61.80 2p1b s VAL 60 Cb -0.12 -2.90 -0.03 0.00 0.00 0.00 0.00 36.38 33.33 2p1b s VAL 60 CO -0.05 0.44 -0.22 -1.83 0.00 0.00 0.00 175.10 173.44 2p1b s GLU 61 N 0.72 1.31 -0.06 2.72 -1.05 -0.23 0.13 118.70 122.25 2p1b s GLU 61 Ca 0.01 -1.12 0.05 0.00 -0.15 0.00 0.00 54.97 53.76 2p1b s GLU 61 Cb -0.14 -1.56 -0.01 0.00 -0.44 0.00 0.00 34.13 31.99 2p1b s GLU 61 CO 0.02 0.38 -0.21 0.00 0.95 0.00 0.00 175.26 176.40 2p1b s ALA 62 N -1.00 1.85 -0.18 -0.84 0.00 0.37 -0.76 121.76 121.20 2p1b s ALA 62 Ca 0.08 -0.86 -0.01 0.00 0.00 0.00 0.00 51.96 51.17 2p1b s ALA 62 Cb -0.10 -0.61 -0.00 0.00 0.00 0.00 0.00 23.12 22.41 2p1b s ALA 62 CO 0.04 0.33 -0.11 -2.00 0.00 0.00 0.00 175.76 174.01 2p1b s GLU 63 N 0.01 3.26 0.06 0.00 2.12 0.29 -1.52 118.70 122.92 2p1b s GLU 63 Ca -0.06 -0.70 -0.21 0.00 0.36 0.00 0.00 54.97 54.36 2p1b s GLU 63 Cb -0.13 -2.77 0.05 0.00 0.26 0.00 0.00 34.13 31.53 2p1b s GLU 63 CO 0.04 -0.09 0.49 0.00 -0.54 0.00 0.00 175.26 175.16 2p1b s ALA 64 N 1.11 -1.23 0.53 6.30 0.00 -1.11 0.33 121.76 127.68 2p1b s ALA 64 Ca 0.01 0.46 -0.22 0.00 0.00 0.00 0.00 51.96 52.21 2p1b s ALA 64 Cb -0.14 0.43 -0.06 0.00 0.00 0.00 0.00 23.12 23.34 2p1b s ALA 64 CO -0.03 -0.52 1.22 -1.33 0.00 0.00 0.00 175.76 175.09 2p1b n MET 65 N 0.33 1.50 -0.68 0.00 0.00 -1.26 -1.92 117.12 115.09 2p1b n MET 65 Ca -0.18 0.55 0.00 0.00 0.00 0.00 0.00 57.70 58.07 2p1b n MET 65 Cb 0.61 -2.40 0.00 0.00 0.00 0.00 0.00 33.22 31.43 2p1b n MET 65 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 175.97 176.24 2p1b n ASN 66 N -0.61 0.00 0.27 7.83 0.23 -0.85 -4.82 115.26 117.32 2p1b n ASN 66 Ca 0.11 -0.77 0.18 0.00 -0.53 0.00 0.00 54.58 53.57 2p1b n ASN 66 Cb 0.44 0.00 0.79 0.00 -2.08 0.00 0.00 39.78 38.93 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 -0.09 0.00 -0.68 -2.53 3.20 -1.96 -2.46 116.97 112.45 2p1b h TYR 67 Ca 0.00 0.00 -0.28 0.00 3.14 0.00 0.00 58.73 61.59 2p1b h TYR 67 Cb 0.00 0.00 -0.17 0.00 1.54 0.00 0.00 36.73 38.10 2p1b h TYR 67 CO 0.00 0.00 0.28 0.39 -1.64 0.00 0.00 178.16 177.19 2p1b n GLU 68 N -2.97 2.76 0.00 1.82 4.71 -1.26 -4.96 120.64 120.74 2p1b n GLU 68 Ca -0.00 -3.07 0.00 0.00 -0.01 0.00 0.00 57.16 54.08 2p1b n GLU 68 Cb 0.23 -2.08 0.00 0.00 -1.01 0.00 0.00 31.44 28.58 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 -0.72 1.32 3.72 0.62 0.00 -0.93 -4.96 105.19 104.24 2p1b n GLY 69 Ca 0.43 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 46.03 2p1b n GLY 69 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2p1b s SER 70 N 0.00 7.06 0.29 1.61 1.04 -1.26 -4.39 113.70 118.04 2p1b s SER 70 Ca 0.00 2.06 -0.30 0.00 0.48 0.00 0.00 55.95 58.19 2p1b s SER 70 Cb 0.00 -2.58 -0.11 0.00 0.10 0.00 0.00 66.02 63.43 2p1b s SER 70 CO 0.00 -0.47 1.47 -2.16 0.98 0.00 0.00 173.24 173.05 2p1b s PRO 71 N 0.94 4.22 0.26 4.02 0.04 -1.26 -2.01 135.00 141.21 2p1b s PRO 71 Ca 0.59 2.39 0.10 0.00 0.04 0.00 0.00 61.00 64.12 2p1b s PRO 71 Cb -0.30 -3.07 -0.05 0.00 0.04 0.00 0.00 34.50 31.13 2p1b s PRO 71 CO 0.30 -0.46 -0.08 0.96 0.04 0.00 0.00 177.00 177.76 2p1b s ILE 72 N -0.28 3.09 -0.15 0.56 -4.36 -0.81 -4.89 121.20 114.36 2p1b s ILE 72 Ca 0.58 -2.05 -0.03 0.00 -0.26 0.00 0.00 60.65 58.89 2p1b s ILE 72 Cb -0.44 -2.63 -0.03 0.00 1.25 0.00 0.00 42.46 40.62 2p1b s ILE 72 CO 0.48 -0.35 -0.03 -0.54 0.24 0.00 0.00 174.94 174.73 2p1b s LYS 73 N -3.52 3.59 -0.01 0.37 1.02 -1.26 -2.76 119.74 117.18 2p1b s LYS 73 Ca 0.30 -0.51 0.04 0.00 0.02 0.00 0.00 55.97 55.82 2p1b s LYS 73 Cb -0.06 -2.90 -0.01 0.00 -0.52 0.00 0.00 37.83 34.34 2p1b s LYS 73 CO 0.18 0.29 -0.12 0.08 -0.92 0.00 0.00 175.35 174.86 2p1b s VAL 74 N 0.22 0.94 -0.23 3.17 1.01 -0.58 -4.97 120.40 119.97 2p1b s VAL 74 Ca -0.02 -0.51 -0.28 0.00 0.00 0.00 0.00 61.98 61.17 2p1b s VAL 74 Cb -0.14 -0.79 0.01 0.00 0.00 0.00 0.00 36.38 35.46 2p1b s VAL 74 CO 0.03 0.27 1.01 -0.89 0.00 0.00 0.00 175.10 175.51 2p1b s THR 75 N -0.25 4.70 0.00 3.92 2.01 -1.26 -0.48 115.64 124.29 2p1b s THR 75 Ca 0.04 1.96 -0.08 0.00 0.31 0.00 0.00 61.69 63.92 2p1b s THR 75 Cb -0.05 -4.28 -0.31 0.00 0.01 0.00 0.00 72.50 67.88 2p1b s THR 75 CO -0.00 -0.16 0.88 -0.07 -0.69 0.00 0.00 174.62 174.57 2p1b h LEU 76 N 9.39 0.57 -7.11 4.42 3.38 0.74 -3.48 115.31 123.21 2p1b h LEU 76 Ca -0.20 -0.72 0.25 0.00 0.09 0.00 0.00 57.88 57.29 2p1b h LEU 76 Cb 1.07 -0.18 -0.16 0.00 0.09 0.00 0.00 40.66 41.47 2p1b h LEU 76 CO 0.96 1.59 0.74 0.00 0.09 0.00 0.00 178.44 181.83 2p1b s ALA 77 N -2.61 -2.05 -0.16 1.53 0.00 -1.19 -4.99 121.76 112.29 2p1b s ALA 77 Ca -0.10 1.17 0.01 0.00 0.00 0.00 0.00 51.96 53.04 2p1b s ALA 77 Cb 0.06 0.14 0.02 0.00 0.00 0.00 0.00 23.12 23.34 2p1b s ALA 77 CO 0.88 -0.76 -0.18 0.99 0.00 0.00 0.00 175.76 176.69 2p1b s THR 78 N -2.59 1.87 0.25 0.00 2.01 -1.26 -1.75 115.64 114.18 2p1b s THR 78 Ca 0.10 -0.83 0.11 0.00 0.31 0.00 0.00 61.69 61.38 2p1b s THR 78 Cb 0.00 -1.71 -0.05 0.00 0.01 0.00 0.00 72.50 70.76 2p1b s THR 78 CO -0.05 0.51 -0.19 -0.76 -0.69 0.00 0.00 174.62 173.44 2p1b s LEU 79 N 1.31 2.57 -0.30 4.42 1.43 0.52 -4.94 118.68 123.68 2p1b s LEU 79 Ca 0.04 -1.01 -0.04 0.00 -1.03 0.00 0.00 54.13 52.08 2p1b s LEU 79 Cb -0.13 -1.01 0.17 0.00 0.03 0.00 0.00 46.19 45.25 2p1b s LEU 79 CO -0.11 0.00 0.65 -0.75 0.23 0.00 0.00 176.35 176.37 2p1b s LYS 80 N -3.45 0.54 0.27 1.70 2.20 -0.91 -0.17 119.74 119.93 2p1b s LYS 80 Ca 0.27 1.08 0.06 0.00 -0.36 0.00 0.00 55.97 57.03 2p1b s LYS 80 Cb -0.04 0.62 0.78 0.00 -1.51 0.00 0.00 37.83 37.67 2p1b s LYS 80 CO 0.13 -0.47 1.30 -0.12 -0.36 0.00 0.00 175.35 175.82 2p1b n MET 81 N 5.42 -0.06 -0.16 4.03 0.00 -1.26 0.32 117.12 125.41 2p1b n MET 81 Ca -0.04 1.21 0.11 0.00 -0.00 0.00 0.00 57.70 58.98 2p1b n MET 81 Cb 0.51 -2.00 0.28 0.00 0.00 0.00 0.00 33.22 32.00 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 -5.09 2.67 0.00 6.12 3.41 -1.26 -4.11 113.62 115.36 2p1b n SER 82 Ca 0.23 -1.89 -0.03 0.00 -0.26 0.00 0.00 58.87 56.92 2p1b n SER 82 Cb 0.77 -0.21 -0.01 0.00 -0.26 0.00 0.00 64.21 64.49 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 0.98 0.66 -3.23 -3.33 0.31 0.72 -5.02 118.33 109.41 2p1b n VAL 83 Ca 0.18 0.13 -0.03 0.00 -0.01 0.00 0.00 64.34 64.61 2p1b n VAL 83 Cb 0.47 -1.61 -0.03 0.00 -0.91 0.00 0.00 33.84 31.77 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 -2.09 0.53 0.21 5.55 0.74 0.15 -5.00 119.66 119.75 2p1b s GLN 84 Ca -0.05 0.24 0.13 0.00 0.05 0.00 0.00 55.36 55.74 2p1b s GLN 84 Cb 0.01 -0.03 -0.02 0.00 1.10 0.00 0.00 33.01 34.07 2p1b s GLN 84 CO 0.06 -1.06 1.33 -1.35 -0.55 0.00 0.00 175.29 173.71 2p1b h PRO 85 N 7.93 0.00 -5.92 1.67 0.11 -1.71 -2.43 132.00 131.65 2p1b h PRO 85 Ca -0.03 0.00 -0.57 0.00 0.11 0.00 0.00 66.00 65.50 2p1b h PRO 85 Cb 1.15 0.00 -0.28 0.00 0.11 0.00 0.00 31.00 31.99 2p1b h PRO 85 CO 0.19 0.59 -0.84 0.99 -0.21 0.00 0.00 178.00 178.72 2p1b s THR 86 N -2.90 1.56 -0.05 -1.15 2.01 -1.26 -2.14 115.64 111.71 2p1b s THR 86 Ca 0.02 -0.97 0.01 0.00 0.31 0.00 0.00 61.69 61.06 2p1b s THR 86 Cb 0.08 -1.32 0.02 0.00 0.01 0.00 0.00 72.50 71.29 2p1b s THR 86 CO 0.77 0.32 -0.06 -0.69 -0.69 0.00 0.00 174.62 174.27 2p1b s VAL 87 N -0.60 0.68 -0.25 3.82 1.01 -0.71 -5.02 120.40 119.32 2p1b s VAL 87 Ca 0.07 -0.20 -0.09 0.00 0.00 0.00 0.00 61.98 61.76 2p1b s VAL 87 Cb -0.08 -0.68 -0.04 0.00 0.00 0.00 0.00 36.38 35.58 2p1b s VAL 87 CO 0.00 0.26 0.12 -0.55 0.00 0.00 0.00 175.10 174.93 2p1b s SER 88 N 0.88 5.60 0.30 3.32 0.15 -1.26 -1.40 113.70 121.29 2p1b s SER 88 Ca -0.11 -0.08 0.17 0.00 0.70 0.00 0.00 55.95 56.63 2p1b s SER 88 Cb -0.15 -2.02 0.11 0.00 -1.71 0.00 0.00 66.02 62.26 2p1b s SER 88 CO 0.01 -0.01 1.45 -0.07 1.20 0.00 0.00 173.24 175.82 2p1b h LEU 89 N 8.06 0.00 -1.03 3.45 3.38 0.10 -3.49 115.31 125.79 2p1b h LEU 89 Ca -0.37 0.00 -0.15 0.00 0.09 0.00 0.00 57.88 57.45 2p1b h LEU 89 Cb 1.18 0.00 0.06 0.00 0.09 0.00 0.00 40.66 41.99 2p1b h LEU 89 CO 0.59 0.40 -0.27 0.61 0.09 0.00 0.00 178.44 179.86 2p1b n GLY 90 N 1.21 0.34 1.56 0.83 0.00 -1.23 -4.33 105.19 103.56 2p1b n GLY 90 Ca 0.02 -0.31 -0.00 0.00 0.00 0.00 0.00 46.02 45.73 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 -1.09 0.45 3.50 -0.02 0.00 -0.91 -5.01 105.19 102.10 2p1b n GLY 91 Ca -0.01 -0.23 -0.43 0.00 0.00 0.00 0.00 46.02 45.36 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 -3.01 3.06 -0.05 1.61 5.99 -0.35 -4.80 117.98 120.43 2p1b s PHE 92 Ca 0.01 -0.22 -0.21 0.00 0.00 0.00 0.00 56.93 56.51 2p1b s PHE 92 Cb -0.00 -3.39 -0.04 0.00 0.00 0.00 0.00 43.02 39.58 2p1b s PHE 92 CO 0.03 -0.92 0.62 -1.21 -0.00 0.00 0.00 175.22 173.73 2p1b s GLU 93 N 2.76 4.38 0.04 10.12 2.02 -1.26 -0.20 118.70 136.56 2p1b s GLU 93 Ca 0.20 0.74 0.03 0.00 0.02 0.00 0.00 54.97 55.97 2p1b s GLU 93 Cb -0.16 -3.41 -0.02 0.00 0.10 0.00 0.00 34.13 30.64 2p1b s GLU 93 CO 0.17 0.19 -0.11 0.42 0.02 0.00 0.00 175.26 175.95 2p1b s ILE 94 N 0.41 0.80 -0.21 -1.63 1.01 0.94 -4.98 121.20 117.54 2p1b s ILE 94 Ca 0.33 -1.00 -0.19 0.00 0.00 0.00 0.00 60.65 59.79 2p1b s ILE 94 Cb -0.17 -0.78 -0.03 0.00 0.01 0.00 0.00 42.46 41.49 2p1b s ILE 94 CO 0.16 -0.18 0.57 -0.89 0.00 0.00 0.00 174.94 174.60 2p1b s THR 95 N -1.05 5.06 0.77 2.92 2.01 -1.26 -1.39 115.64 122.70 2p1b s THR 95 Ca -0.04 1.04 -0.15 0.00 0.31 0.00 0.00 61.69 62.86 2p1b s THR 95 Cb -0.08 -3.88 0.02 0.00 0.01 0.00 0.00 72.50 68.56 2p1b s THR 95 CO 0.01 0.13 0.87 -2.65 -0.69 0.00 0.00 174.62 172.29 2p1b n PRO 96 N 5.04 0.29 -2.90 4.92 -0.02 -1.26 -4.31 135.00 136.76 2p1b n PRO 96 Ca -0.03 0.16 -0.39 0.00 -2.02 0.00 0.00 63.50 61.22 2p1b n PRO 96 Cb 0.50 -2.15 -0.06 0.00 -0.02 0.00 0.00 33.50 31.77 2p1b n PRO 96 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 2p1b s PRO 97 N -3.44 4.61 0.09 0.52 0.04 -1.26 -5.01 135.00 130.55 2p1b s PRO 97 Ca 0.70 1.24 0.07 0.00 0.04 0.00 0.00 61.00 63.04 2p1b s PRO 97 Cb -0.32 -3.14 -0.03 0.00 0.04 0.00 0.00 34.50 31.05 2p1b s PRO 97 CO 0.54 0.49 -0.17 0.54 0.04 0.00 0.00 177.00 178.44 2p1b s VAL 98 N -1.28 1.41 -0.13 -0.36 0.11 0.96 -4.47 120.40 116.65 2p1b s VAL 98 Ca 0.40 -1.48 0.01 0.00 -2.93 0.00 0.00 61.98 57.98 2p1b s VAL 98 Cb -0.22 -1.36 0.02 0.00 -1.53 0.00 0.00 36.38 33.29 2p1b s VAL 98 CO 0.27 -0.19 -0.15 -0.69 -3.33 0.00 0.00 175.10 171.01 2p1b s VAL 99 N -1.38 1.57 -0.14 2.04 1.01 0.15 0.13 120.40 123.79 2p1b s VAL 99 Ca 0.04 -0.66 -0.05 0.00 0.00 0.00 0.00 61.98 61.30 2p1b s VAL 99 Cb -0.09 -1.45 -0.03 0.00 0.00 0.00 0.00 36.38 34.80 2p1b s VAL 99 CO 0.03 0.46 0.02 -0.76 0.00 0.00 0.00 175.10 174.85 2p1b s LEU 100 N 1.19 3.62 0.20 3.92 1.43 0.51 0.10 118.68 129.65 2p1b s LEU 100 Ca -0.02 0.07 -0.15 0.00 -1.03 0.00 0.00 54.13 53.00 2p1b s LEU 100 Cb -0.14 -1.87 0.01 0.00 0.03 0.00 0.00 46.19 44.22 2p1b s LEU 100 CO -0.06 0.25 0.47 0.00 0.23 0.00 0.00 176.35 177.24 2p1b s ARG 101 N -0.11 1.36 -0.63 1.70 1.70 0.06 -1.55 118.95 121.48 2p1b s ARG 101 Ca 0.05 -0.99 -0.17 0.00 -0.47 0.00 0.00 55.73 54.15 2p1b s ARG 101 Cb -0.12 0.48 0.14 0.00 -0.57 0.00 0.00 34.95 34.88 2p1b s ARG 101 CO 0.02 -0.56 0.65 -1.17 -1.08 0.00 0.00 175.30 173.16 2p1b s LEU 102 N -2.92 5.95 0.59 -1.89 2.96 -1.26 -1.07 118.68 121.05 2p1b s LEU 102 Ca 0.13 -1.84 0.29 0.00 -0.22 0.00 0.00 54.13 52.49 2p1b s LEU 102 Cb -0.00 -2.25 1.62 0.00 0.50 0.00 0.00 46.19 46.06 2p1b s LEU 102 CO -0.00 -0.91 2.04 0.50 -1.32 0.00 0.00 176.35 176.66 2p1b h LYS 103 N 8.80 0.00 -1.24 1.98 3.64 -0.89 -3.45 116.57 125.41 2p1b h LYS 103 Ca -0.20 0.00 0.34 0.00 -1.27 0.00 0.00 60.65 59.52 2p1b h LYS 103 Cb 1.08 0.00 -0.15 0.00 -0.41 0.00 0.00 32.23 32.75 2p1b h LYS 103 CO 1.02 0.00 0.91 0.00 -2.27 0.00 0.00 179.45 179.10 2p1b n GLY 105 N -0.36 1.53 0.13 0.00 0.00 -1.25 -2.19 105.19 103.05 2p1b n GLY 105 Ca -0.06 -1.58 -0.13 0.00 0.00 0.00 0.00 46.02 44.25 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 -0.21 -4.79 1.61 4.64 -1.91 -3.42 113.55 109.48 2p1b h SER 106 Ca 0.00 -0.15 0.00 0.00 -0.47 0.00 0.00 61.79 61.17 2p1b h SER 106 Cb 0.00 0.05 0.00 0.00 -0.31 0.00 0.00 62.40 62.14 2p1b h SER 106 CO 0.00 0.03 0.00 0.61 -0.87 0.00 0.00 176.83 176.60 2p1b n GLY 107 N -0.66 0.11 3.72 -0.77 0.00 -1.26 -3.67 105.19 102.66 2p1b n GLY 107 Ca -0.09 -1.99 -0.34 0.00 0.00 0.00 0.00 46.02 43.60 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 -1.10 2.06 -0.07 1.61 0.04 -1.25 -4.35 135.00 131.94 2p1b s PRO 108 Ca 0.00 1.81 -0.03 0.00 0.04 0.00 0.00 61.00 62.83 2p1b s PRO 108 Cb 0.00 -1.82 0.04 0.00 0.04 0.00 0.00 34.50 32.76 2p1b s PRO 108 CO 0.00 -1.91 0.10 0.08 0.04 0.00 0.00 177.00 175.30 2p1b s VAL 109 N -1.93 -0.16 -0.02 -0.36 1.01 -0.80 -2.13 120.40 116.01 2p1b s VAL 109 Ca 0.75 0.34 -0.18 0.00 0.00 0.00 0.00 61.98 62.90 2p1b s VAL 109 Cb -0.30 -0.24 -0.05 0.00 0.00 0.00 0.00 36.38 35.78 2p1b s VAL 109 CO 0.46 0.12 0.50 -1.00 0.00 0.00 0.00 175.10 175.18 2p1b s HIS 110 N 2.21 3.67 -0.05 5.22 3.76 0.15 -0.76 115.29 129.48 2p1b s HIS 110 Ca 0.04 1.06 0.06 0.00 -0.15 0.00 0.00 55.06 56.08 2p1b s HIS 110 Cb -0.12 -2.48 -0.01 0.00 1.11 0.00 0.00 32.58 31.08 2p1b s HIS 110 CO -0.05 0.43 -0.24 0.42 -0.85 0.00 0.00 174.74 174.45 2p1b s ILE 111 N -0.38 2.00 0.24 0.60 1.01 -1.15 -1.21 121.20 122.30 2p1b s ILE 111 Ca 0.27 -1.04 0.06 0.00 0.00 0.00 0.00 60.65 59.95 2p1b s ILE 111 Cb -0.17 -1.69 -0.05 0.00 0.01 0.00 0.00 42.46 40.56 2p1b s ILE 111 CO 0.14 0.56 -0.08 -0.94 0.00 0.00 0.00 174.94 174.62 2p1b s SER 112 N -0.18 2.51 0.00 3.58 1.04 -0.31 0.01 113.70 120.35 2p1b s SER 112 Ca -0.02 -1.12 0.00 0.00 0.48 0.00 0.00 55.95 55.28 2p1b s SER 112 Cb -0.13 -0.12 0.00 0.00 0.10 0.00 0.00 66.02 65.87 2p1b s SER 112 CO 0.03 -0.31 0.00 0.61 0.98 0.00 0.00 173.24 174.56 2p1b n GLY 113 N -0.47 -0.54 3.02 7.32 0.00 -0.87 -0.18 105.19 113.47 2p1b n GLY 113 Ca -0.07 -0.80 -0.11 0.00 0.00 0.00 0.00 46.02 45.05 2p1b n GLY 113 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 2p1b s GLN 114 N -1.56 0.32 -0.77 1.61 -2.07 0.29 -2.46 119.66 115.01 2p1b s GLN 114 Ca 0.00 -0.36 -0.18 0.00 -1.82 0.00 0.00 55.36 53.00 2p1b s GLN 114 Cb 0.00 0.13 0.14 0.00 -1.09 0.00 0.00 33.01 32.19 2p1b s GLN 114 CO 0.00 -0.06 0.87 -1.58 -1.32 0.00 0.00 175.29 173.19 2p1b s HIS 115 N -1.07 3.24 0.28 9.60 5.65 0.12 -1.03 115.29 132.09 2p1b s HIS 115 Ca -0.12 -1.38 -0.24 0.00 0.25 0.00 0.00 55.06 53.57 2p1b s HIS 115 Cb -0.07 -4.06 -0.09 0.00 -1.18 0.00 0.00 32.58 27.18 2p1b s HIS 115 CO 0.00 -1.29 0.87 -0.51 -0.65 0.00 0.00 174.74 173.16 2p1b s LEU 116 N 2.03 4.37 -0.02 8.88 1.43 0.27 -2.02 118.68 133.62 2p1b s LEU 116 Ca 0.20 1.71 0.01 0.00 -1.03 0.00 0.00 54.13 55.02 2p1b s LEU 116 Cb -0.14 -3.82 0.01 0.00 0.03 0.00 0.00 46.19 42.27 2p1b s LEU 116 CO -0.03 -0.01 -0.04 -0.69 0.23 0.00 0.00 176.35 175.81 2p1b s VAL 117 N -1.54 0.37 0.00 -1.59 1.01 0.23 -0.01 120.40 118.86 2p1b s VAL 117 Ca 0.47 -0.12 0.00 0.00 0.00 0.00 0.00 61.98 62.33 2p1b s VAL 117 Cb -0.19 -0.36 0.00 0.00 0.00 0.00 0.00 36.38 35.83 2p1b s VAL 117 CO 0.23 0.14 0.00 0.00 0.00 0.00 0.00 175.10 175.48