#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hks h LYS 17 N 0.00 0.00 -4.73 -1.46 1.57 -1.99 -3.47 116.57 106.49 3hks h LYS 17 Ca 0.00 0.00 -0.25 0.00 -1.87 0.00 0.00 60.65 58.53 3hks h LYS 17 Cb 0.00 0.00 -0.15 0.00 0.08 0.00 0.00 32.23 32.16 3hks h LYS 17 CO 0.00 0.00 -0.69 0.95 -0.57 0.00 0.00 179.45 179.14 3hks s THR 18 N -3.18 0.74 0.08 -0.16 -4.23 -1.26 -1.55 115.64 106.07 3hks s THR 18 Ca 0.08 -1.96 0.05 0.00 -1.18 0.00 0.00 61.69 58.68 3hks s THR 18 Cb 0.08 -1.79 -0.03 0.00 1.34 0.00 0.00 72.50 72.10 3hks s THR 18 CO 0.65 -0.78 -0.14 -0.72 -0.54 0.00 0.00 174.62 173.09 3hks s TYR 19 N -3.60 1.25 0.02 3.99 1.13 -0.14 -4.92 117.35 115.08 3hks s TYR 19 Ca 0.15 -0.47 -0.25 0.00 -1.41 0.00 0.00 57.07 55.09 3hks s TYR 19 Cb 0.05 -0.70 -0.05 0.00 -1.10 0.00 0.00 41.96 40.16 3hks s TYR 19 CO -0.02 0.07 0.76 -1.25 -2.51 0.00 0.00 175.55 172.59 3hks s PRO 20 N -1.81 4.48 -0.09 -3.49 0.04 -1.26 -0.26 135.00 132.61 3hks s PRO 20 Ca -0.01 1.04 -0.08 0.00 0.04 0.00 0.00 61.00 62.00 3hks s PRO 20 Cb -0.10 -3.38 0.03 0.00 0.04 0.00 0.00 34.50 31.09 3hks s PRO 20 CO 0.02 0.24 0.24 -1.14 0.04 0.00 0.00 177.00 176.40 3hks s GLN 21 N 0.12 0.26 0.35 4.56 0.74 -0.57 -4.96 119.66 120.16 3hks s GLN 21 Ca 0.39 0.38 -0.29 0.00 0.05 0.00 0.00 55.36 55.89 3hks s GLN 21 Cb -0.20 0.07 -0.11 0.00 1.10 0.00 0.00 33.01 33.87 3hks s GLN 21 CO 0.22 -0.06 1.50 -1.54 -0.55 0.00 0.00 175.29 174.86 3hks s SER 22 N 0.40 6.39 0.43 6.67 1.04 -1.26 0.52 113.70 127.89 3hks s SER 22 Ca -0.02 2.99 0.16 0.00 0.48 0.00 0.00 55.95 59.57 3hks s SER 22 Cb -0.04 -2.66 1.07 0.00 0.10 0.00 0.00 66.02 64.50 3hks s SER 22 CO -0.02 -0.86 1.91 0.00 0.98 0.00 0.00 173.24 175.26 3hks h ALA 23 N 3.55 2.15 0.00 5.32 0.00 -0.70 -0.32 119.26 129.26 3hks h ALA 23 Ca -0.50 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.41 3hks h ALA 23 Cb 1.23 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.97 3hks h ALA 23 CO 0.68 -0.36 0.00 0.78 0.00 0.00 0.00 179.25 180.35 3hks h GLY 24 N 0.39 0.00 0.55 0.00 0.00 -1.44 -2.30 103.07 100.27 3hks h GLY 24 Ca 0.38 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.71 3hks h GLY 24 CO -0.12 0.00 -0.82 0.70 0.00 0.00 0.00 176.54 176.30 3hks n ASN 25 N -2.43 0.69 -4.74 0.19 3.02 -0.13 -4.94 115.26 106.92 3hks n ASN 25 Ca 0.00 -0.49 -0.41 0.00 -0.03 0.00 0.00 54.58 53.65 3hks n ASN 25 Cb 0.15 0.66 -0.03 0.00 -0.61 0.00 0.00 39.78 39.95 3hks n ASN 25 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 3hks s ILE 26 N -3.06 3.36 0.12 2.41 -1.09 -0.87 -5.03 121.20 117.05 3hks s ILE 26 Ca 0.08 1.14 0.09 0.00 -2.23 0.00 0.00 60.65 59.72 3hks s ILE 26 Cb 0.16 -3.73 -0.04 0.00 -1.58 0.00 0.00 42.46 37.28 3hks s ILE 26 CO 0.79 0.18 -0.21 -0.13 -1.23 0.00 0.00 174.94 174.33 3hks s ARG 27 N -0.21 1.19 0.11 2.79 1.81 -1.26 -5.05 118.95 118.33 3hks s ARG 27 Ca 0.55 -1.24 -0.35 0.00 -1.72 0.00 0.00 55.73 52.96 3hks s ARG 27 Cb -0.35 -1.43 -0.15 0.00 -0.45 0.00 0.00 34.95 32.58 3hks s ARG 27 CO 0.38 0.32 1.50 1.17 -0.68 0.00 0.00 175.30 177.99 3hks n LYS 28 N 0.87 1.73 0.00 3.54 4.81 -1.26 -1.02 118.16 126.83 3hks n LYS 28 Ca -0.18 0.62 0.00 0.00 -0.87 0.00 0.00 58.31 57.89 3hks n LYS 28 Cb 0.54 -2.34 0.00 0.00 0.02 0.00 0.00 35.03 33.25 3hks n LYS 28 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 3hks n GLY 29 N 3.10 2.02 1.96 3.14 0.00 0.22 -5.01 105.19 110.62 3hks n GLY 29 Ca 0.18 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 46.06 3hks n GLY 29 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3hks n GLY 30 N -2.00 -0.60 3.42 -0.02 0.00 -0.19 -4.74 105.19 101.07 3hks n GLY 30 Ca 0.00 -1.80 -0.23 0.00 0.00 0.00 0.00 46.02 43.99 3hks n GLY 30 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3hks s HIS 31 N -2.10 2.11 -0.03 1.61 3.76 -1.26 0.32 115.29 119.70 3hks s HIS 31 Ca 0.36 -0.40 -0.19 0.00 -0.15 0.00 0.00 55.06 54.68 3hks s HIS 31 Cb -0.01 -0.95 0.04 0.00 1.11 0.00 0.00 32.58 32.76 3hks s HIS 31 CO 0.25 0.58 0.41 -1.50 -0.85 0.00 0.00 174.74 173.63 3hks s ILE 32 N -2.50 0.04 -0.20 0.60 2.07 -0.64 -4.58 121.20 115.99 3hks s ILE 32 Ca 0.26 -0.33 -0.17 0.00 -1.41 0.00 0.00 60.65 59.00 3hks s ILE 32 Cb -0.04 -0.72 -0.04 0.00 0.13 0.00 0.00 42.46 41.79 3hks s ILE 32 CO 0.12 -0.18 0.44 -0.69 -1.91 0.00 0.00 174.94 172.72 3hks s VAL 33 N -1.22 5.16 -0.09 4.00 1.01 0.76 -1.32 120.40 128.71 3hks s VAL 33 Ca -0.12 0.81 0.01 0.00 0.00 0.00 0.00 61.98 62.68 3hks s VAL 33 Cb -0.04 -3.77 0.02 0.00 0.00 0.00 0.00 36.38 32.59 3hks s VAL 33 CO 0.06 0.23 -0.12 -0.63 0.00 0.00 0.00 175.10 174.63 3hks s ILE 34 N 1.41 1.25 -1.50 2.22 1.01 -0.85 -4.68 121.20 120.06 3hks s ILE 34 Ca 0.21 -0.50 -0.08 0.00 0.00 0.00 0.00 60.65 60.29 3hks s ILE 34 Cb -0.15 -1.16 0.06 0.00 0.01 0.00 0.00 42.46 41.21 3hks s ILE 34 CO 0.09 0.39 0.67 0.29 0.00 0.00 0.00 174.94 176.38 3hks n LYS 35 N 4.22 -3.98 -1.94 2.79 4.76 -1.26 -0.95 118.16 121.80 3hks n LYS 35 Ca -0.19 0.47 -0.20 0.00 -2.87 0.00 0.00 58.31 55.52 3hks n LYS 35 Cb 0.51 -4.98 -0.05 0.00 -1.84 0.00 0.00 35.03 28.67 3hks n LYS 35 CO 0.00 0.00 0.00 -1.71 -1.37 0.00 0.00 177.40 174.32 3hks n ASN 36 N -2.88 -5.59 -4.29 4.39 4.05 -1.26 -4.99 115.26 104.69 3hks n ASN 36 Ca -0.14 0.27 -0.32 0.00 0.45 0.00 0.00 54.58 54.85 3hks n ASN 36 Cb 0.60 -4.76 -0.16 0.00 1.23 0.00 0.00 39.78 36.69 3hks n ASN 36 CO 0.00 0.00 0.00 -0.13 -3.05 0.00 0.00 177.26 174.08 3hks s ARG 37 N -4.29 2.93 -0.14 1.20 1.81 -0.13 -5.10 118.95 115.23 3hks s ARG 37 Ca 0.00 -0.83 -0.29 0.00 -1.72 0.00 0.00 55.73 52.88 3hks s ARG 37 Cb 0.00 -2.34 -0.01 0.00 -0.45 0.00 0.00 34.95 32.15 3hks s ARG 37 CO 0.00 0.28 1.19 -1.25 -0.68 0.00 0.00 175.30 174.84 3hks s PRO 38 N 0.11 4.28 0.06 3.54 0.04 -1.26 -2.01 135.00 139.76 3hks s PRO 38 Ca -0.10 1.59 0.06 0.00 0.04 0.00 0.00 61.00 62.59 3hks s PRO 38 Cb -0.16 -3.67 -0.03 0.00 0.04 0.00 0.00 34.50 30.68 3hks s PRO 38 CO 0.06 -0.60 -0.17 0.00 0.04 0.00 0.00 177.00 176.33 3hks s LYS 40 N -1.44 4.33 -0.15 0.00 2.20 0.08 -1.62 119.74 123.14 3hks s LYS 40 Ca 0.03 0.51 -0.29 0.00 -0.36 0.00 0.00 55.97 55.86 3hks s LYS 40 Cb -0.09 -3.42 -0.02 0.00 -1.51 0.00 0.00 37.83 32.79 3hks s LYS 40 CO 0.02 0.18 1.29 0.08 -0.36 0.00 0.00 175.35 176.56 3hks s VAL 41 N 0.52 4.23 -0.06 4.02 1.01 0.15 -0.35 120.40 129.92 3hks s VAL 41 Ca 0.27 1.49 0.13 0.00 0.00 0.00 0.00 61.98 63.87 3hks s VAL 41 Cb -0.16 -3.96 -0.19 0.00 0.00 0.00 0.00 36.38 32.07 3hks s VAL 41 CO 0.12 -0.13 0.20 1.33 0.00 0.00 0.00 175.10 176.62 3hks n VAL 42 N 5.35 0.34 -3.78 2.92 0.24 -0.43 0.68 118.33 123.65 3hks n VAL 42 Ca 0.14 -0.40 -0.13 0.00 -2.04 0.00 0.00 64.34 61.91 3hks n VAL 42 Cb 0.45 -0.15 -0.14 0.00 -1.47 0.00 0.00 33.84 32.53 3hks n VAL 42 CO 0.00 0.00 0.00 -1.61 -2.14 0.00 0.00 176.83 173.08 3hks s GLU 43 N -2.70 0.08 -0.09 7.34 2.02 -0.93 -4.89 118.70 119.53 3hks s GLU 43 Ca -0.05 0.28 0.02 0.00 0.02 0.00 0.00 54.97 55.23 3hks s GLU 43 Cb 0.07 -0.12 0.01 0.00 0.10 0.00 0.00 34.13 34.19 3hks s GLU 43 CO 0.55 -0.12 -0.15 0.08 0.02 0.00 0.00 175.26 175.64 3hks s VAL 44 N 0.83 1.43 0.12 2.63 1.01 -1.26 -1.37 120.40 123.80 3hks s VAL 44 Ca -0.06 -0.62 0.03 0.00 0.00 0.00 0.00 61.98 61.32 3hks s VAL 44 Cb -0.09 -1.30 -0.04 0.00 0.00 0.00 0.00 36.38 34.95 3hks s VAL 44 CO -0.04 0.42 -0.08 -0.94 0.00 0.00 0.00 175.10 174.46 3hks s SER 45 N 0.81 1.46 0.18 3.32 1.04 -0.73 -4.98 113.70 114.80 3hks s SER 45 Ca -0.11 -1.01 0.11 0.00 0.48 0.00 0.00 55.95 55.42 3hks s SER 45 Cb -0.16 0.04 -0.04 0.00 0.10 0.00 0.00 66.02 65.96 3hks s SER 45 CO 0.02 -0.40 -0.22 0.42 0.98 0.00 0.00 173.24 174.03 3hks s THR 46 N -3.47 2.18 0.04 2.02 -4.23 -1.26 0.67 115.64 111.59 3hks s THR 46 Ca 0.14 -1.98 -0.04 0.00 -1.18 0.00 0.00 61.69 58.63 3hks s THR 46 Cb 0.04 -2.03 -0.02 0.00 1.34 0.00 0.00 72.50 71.83 3hks s THR 46 CO -0.02 -0.17 0.05 -0.94 -0.54 0.00 0.00 174.62 173.00 3hks s SER 47 N -2.64 0.24 -0.01 3.99 1.04 -0.62 -4.96 113.70 110.74 3hks s SER 47 Ca 0.19 -0.61 0.00 0.00 0.48 0.00 0.00 55.95 56.01 3hks s SER 47 Cb -0.07 0.20 0.02 0.00 0.10 0.00 0.00 66.02 66.26 3hks s SER 47 CO 0.09 -0.48 0.01 -0.75 0.98 0.00 0.00 173.24 173.08 3hks s LYS 48 N -2.62 0.07 -0.71 4.02 2.20 -1.26 -0.40 119.74 121.04 3hks s LYS 48 Ca -0.05 0.08 -0.26 0.00 -0.36 0.00 0.00 55.97 55.37 3hks s LYS 48 Cb -0.01 -0.22 -0.00 0.00 -1.51 0.00 0.00 37.83 36.09 3hks s LYS 48 CO -0.05 -0.08 1.64 0.99 -0.36 0.00 0.00 175.35 177.48 3hks s THR 49 N 0.61 3.53 0.00 3.43 2.01 -1.26 -4.90 115.64 119.05 3hks s THR 49 Ca -0.05 0.17 0.00 0.00 0.31 0.00 0.00 61.69 62.11 3hks s THR 49 Cb -0.08 -4.36 0.00 0.00 0.01 0.00 0.00 72.50 68.07 3hks s THR 49 CO -0.02 -1.31 0.00 0.61 -0.69 0.00 0.00 174.62 173.21 3hks n GLY 50 N 5.76 -0.78 0.15 4.40 0.00 -1.26 -2.01 105.19 111.45 3hks n GLY 50 Ca 0.17 -1.06 0.00 0.00 0.00 0.00 0.00 46.02 45.13 3hks n GLY 50 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3hks h LYS 51 N 0.00 0.00 -0.39 1.61 1.57 -2.06 -3.28 116.57 114.03 3hks h LYS 51 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3hks h LYS 51 Cb 0.00 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.31 3hks h LYS 51 CO 0.00 0.53 0.00 0.72 -0.57 0.00 0.00 179.45 180.13 3hks n HIS 52 N -3.86 0.75 -1.95 -1.35 8.25 -1.26 -5.01 115.22 110.80 3hks n HIS 52 Ca -0.01 -0.61 -0.29 0.00 -0.26 0.00 0.00 57.72 56.54 3hks n HIS 52 Cb 0.55 -0.13 0.16 0.00 1.12 0.00 0.00 29.99 31.70 3hks n HIS 52 CO 0.00 0.00 0.00 0.20 0.64 0.00 0.00 176.34 177.18 3hks s GLY 53 N -1.22 1.74 -0.06 -1.41 0.00 -0.85 -5.05 107.32 100.47 3hks s GLY 53 Ca 0.33 -1.09 0.05 0.00 0.00 0.00 0.00 44.72 44.01 3hks s GLY 53 CO 0.16 -0.39 -0.22 0.30 0.00 0.00 0.00 173.10 172.95 3hks s HIS 54 N -3.80 2.50 0.38 1.90 3.76 -1.26 -4.87 115.29 113.90 3hks s HIS 54 Ca 0.71 -0.60 -0.27 0.00 -0.15 0.00 0.00 55.06 54.74 3hks s HIS 54 Cb -0.05 -1.62 -0.11 0.00 1.11 0.00 0.00 32.58 31.91 3hks s HIS 54 CO 0.52 -0.14 1.35 0.00 -0.85 0.00 0.00 174.74 175.62 3hks n ALA 55 N 2.85 1.64 -2.74 -1.40 0.00 -1.26 -4.64 120.51 114.96 3hks n ALA 55 Ca -0.17 0.33 -0.34 0.00 0.00 0.00 0.00 53.44 53.26 3hks n ALA 55 Cb 0.52 -2.31 -0.08 0.00 0.00 0.00 0.00 19.45 17.58 3hks n ALA 55 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 3hks s LYS 56 N -2.05 3.00 -0.21 0.00 1.02 0.46 -1.14 119.74 120.83 3hks s LYS 56 Ca 0.56 -0.47 -0.09 0.00 0.02 0.00 0.00 55.97 55.99 3hks s LYS 56 Cb -0.52 -2.82 -0.04 0.00 -0.52 0.00 0.00 37.83 33.92 3hks s LYS 56 CO 0.62 0.66 0.11 0.00 -0.92 0.00 0.00 175.35 175.82 3hks s HIS 58 N 0.63 3.16 -0.14 0.00 0.09 0.21 -0.67 115.29 118.58 3hks s HIS 58 Ca 0.06 -0.77 -0.05 0.00 -0.00 0.00 0.00 55.06 54.29 3hks s HIS 58 Cb -0.12 -2.30 -0.04 0.00 -0.00 0.00 0.00 32.58 30.11 3hks s HIS 58 CO 0.01 -0.52 0.06 -0.06 -0.00 0.00 0.00 174.74 174.23 3hks s PHE 59 N 1.56 3.29 -0.14 1.40 0.08 0.45 -1.77 117.98 122.85 3hks s PHE 59 Ca 0.04 0.20 -0.00 0.00 0.12 0.00 0.00 56.93 57.28 3hks s PHE 59 Cb -0.17 -1.95 -0.01 0.00 -0.57 0.00 0.00 43.02 40.31 3hks s PHE 59 CO 0.04 0.37 -0.13 0.08 -0.10 0.00 0.00 175.22 175.48 3hks s VAL 60 N -0.33 2.94 0.04 -0.44 1.01 -0.47 -2.32 120.40 120.83 3hks s VAL 60 Ca 0.09 -0.69 -0.03 0.00 0.00 0.00 0.00 61.98 61.35 3hks s VAL 60 Cb -0.12 -2.24 -0.02 0.00 0.00 0.00 0.00 36.38 33.99 3hks s VAL 60 CO 0.02 0.52 0.03 0.00 0.00 0.00 0.00 175.10 175.66 3hks s ALA 61 N 0.55 0.16 -0.19 5.51 0.00 -0.13 -1.32 121.76 126.34 3hks s ALA 61 Ca -0.08 -0.77 -0.01 0.00 0.00 0.00 0.00 51.96 51.09 3hks s ALA 61 Cb -0.16 0.24 0.00 0.00 0.00 0.00 0.00 23.12 23.21 3hks s ALA 61 CO 0.04 -0.30 -0.12 0.42 0.00 0.00 0.00 175.76 175.79 3hks s ILE 62 N -2.78 2.75 -0.11 0.00 -1.09 0.53 -0.20 121.20 120.29 3hks s ILE 62 Ca -0.04 -0.71 -0.37 0.00 -2.23 0.00 0.00 60.65 57.31 3hks s ILE 62 Cb -0.00 -2.21 -0.14 0.00 -1.58 0.00 0.00 42.46 38.53 3hks s ILE 62 CO -0.06 0.48 1.73 -0.67 -1.23 0.00 0.00 174.94 175.20 3hks n ASP 63 N 4.60 2.79 0.13 3.58 -0.08 0.74 -0.75 116.55 127.57 3hks n ASP 63 Ca -0.19 1.04 0.12 0.00 -1.51 0.00 0.00 54.79 54.25 3hks n ASP 63 Cb 0.51 -1.27 0.48 0.00 2.34 0.00 0.00 41.12 43.18 3hks n ASP 63 CO 0.00 0.00 0.00 2.30 0.12 0.00 0.00 177.20 179.62 3hks n ILE 64 N 4.43 0.78 -0.08 5.18 -5.35 -0.48 -0.51 119.36 123.34 3hks n ILE 64 Ca 0.23 0.14 -0.11 0.00 -0.27 0.00 0.00 62.75 62.74 3hks n ILE 64 Cb 0.22 -1.07 -0.09 0.00 -1.74 0.00 0.00 39.64 36.96 3hks n ILE 64 CO 0.00 0.00 0.00 0.49 -1.76 0.00 0.00 176.55 175.28 3hks n PHE 65 N -2.26 0.00 0.54 4.28 3.72 -1.26 -4.73 117.46 117.75 3hks n PHE 65 Ca 0.03 0.00 0.09 0.00 -0.05 0.00 0.00 57.45 57.52 3hks n PHE 65 Cb 0.26 -0.68 -0.12 0.00 -0.94 0.00 0.00 39.48 38.00 3hks n PHE 65 CO 0.00 0.00 0.00 0.25 -0.05 0.00 0.00 176.76 176.96 3hks n THR 66 N -2.89 0.00 -0.94 4.37 -2.24 -1.22 -4.98 114.28 106.38 3hks n THR 66 Ca -0.29 -0.20 0.00 0.00 -2.27 0.00 0.00 64.05 61.28 3hks n THR 66 Cb 0.86 0.64 0.00 0.00 -2.10 0.00 0.00 70.33 69.73 3hks n THR 66 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3hks n ALA 67 N -1.72 0.00 -1.76 6.98 0.00 0.34 -4.99 120.51 119.36 3hks n ALA 67 Ca 0.01 0.00 -0.40 0.00 0.00 0.00 0.00 53.44 53.05 3hks n ALA 67 Cb 0.37 -0.96 -0.04 0.00 0.00 0.00 0.00 19.45 18.83 3hks n ALA 67 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 3hks s LYS 68 N -1.24 4.51 -0.01 0.00 1.02 -1.26 -4.65 119.74 118.12 3hks s LYS 68 Ca 0.00 1.90 -0.28 0.00 0.02 0.00 0.00 55.97 57.61 3hks s LYS 68 Cb 0.00 -3.10 -0.03 0.00 -0.52 0.00 0.00 37.83 34.17 3hks s LYS 68 CO 0.00 0.06 0.92 0.21 -0.92 0.00 0.00 175.35 175.62 3hks s LYS 69 N -1.63 4.54 0.18 1.68 2.20 -1.26 -0.19 119.74 125.26 3hks s LYS 69 Ca 0.47 1.30 0.07 0.00 -0.36 0.00 0.00 55.97 57.44 3hks s LYS 69 Cb -0.34 -3.45 -0.04 0.00 -1.51 0.00 0.00 37.83 32.49 3hks s LYS 69 CO 0.44 -0.01 -0.14 -0.51 -0.36 0.00 0.00 175.35 174.77 3hks s LEU 70 N 0.92 2.52 0.05 5.43 1.43 0.72 -4.96 118.68 124.79 3hks s LEU 70 Ca 0.48 -0.98 0.00 0.00 -1.03 0.00 0.00 54.13 52.61 3hks s LEU 70 Cb -0.20 -0.58 -0.03 0.00 0.03 0.00 0.00 46.19 45.40 3hks s LEU 70 CO 0.26 -0.20 -0.05 -1.61 0.23 0.00 0.00 176.35 174.99 3hks s GLU 71 N -3.48 0.55 -0.00 1.70 2.02 -1.26 -0.96 118.70 117.27 3hks s GLU 71 Ca 0.19 -0.98 -0.18 0.00 0.02 0.00 0.00 54.97 54.02 3hks s GLU 71 Cb -0.01 0.01 0.03 0.00 0.10 0.00 0.00 34.13 34.26 3hks s GLU 71 CO 0.05 -0.05 0.38 0.34 0.02 0.00 0.00 175.26 176.00 3hks s ASP 72 N -2.27 -0.27 -0.15 -0.19 -1.08 -0.98 -5.00 116.67 106.74 3hks s ASP 72 Ca -0.02 0.13 0.02 0.00 -0.52 0.00 0.00 52.55 52.16 3hks s ASP 72 Cb -0.01 0.37 0.01 0.00 -1.46 0.00 0.00 42.92 41.83 3hks s ASP 72 CO -0.04 -0.53 -0.21 -0.63 0.52 0.00 0.00 175.17 174.28 3hks s ILE 73 N -1.64 2.03 -0.04 4.11 1.01 -1.26 -0.41 121.20 125.00 3hks s ILE 73 Ca -0.11 -0.96 0.02 0.00 0.00 0.00 0.00 60.65 59.61 3hks s ILE 73 Cb -0.03 -1.81 0.01 0.00 0.01 0.00 0.00 42.46 40.64 3hks s ILE 73 CO 0.03 0.54 -0.09 -0.69 0.00 0.00 0.00 174.94 174.73 3hks s VAL 74 N 0.92 0.84 0.31 2.92 1.01 0.16 -4.97 120.40 121.58 3hks s VAL 74 Ca -0.05 -0.36 -0.29 0.00 0.00 0.00 0.00 61.98 61.28 3hks s VAL 74 Cb -0.15 -0.77 -0.12 0.00 0.00 0.00 0.00 36.38 35.34 3hks s VAL 74 CO -0.04 0.27 1.42 -2.65 0.00 0.00 0.00 175.10 174.10 3hks n PRO 75 N 3.50 2.32 0.25 2.72 -0.02 -1.26 0.66 135.00 143.18 3hks n PRO 75 Ca -0.20 0.82 0.17 0.00 -2.02 0.00 0.00 63.50 62.27 3hks n PRO 75 Cb 0.53 -2.49 0.90 0.00 -0.02 0.00 0.00 33.50 32.42 3hks n PRO 75 CO 0.00 0.00 0.00 0.66 1.98 0.00 0.00 175.50 178.14 3hks h SER 76 N 3.56 0.00 0.34 2.55 4.64 -1.45 -1.69 113.55 121.51 3hks h SER 76 Ca -0.47 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.85 3hks h SER 76 Cb 1.26 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.35 3hks h SER 76 CO 0.70 0.00 -0.64 -1.54 -0.87 0.00 0.00 176.83 174.48 3hks n SER 77 N -3.64 0.68 -4.87 4.97 3.41 -1.26 -1.24 113.62 111.67 3hks n SER 77 Ca -0.00 -0.50 -0.31 0.00 -0.26 0.00 0.00 58.87 57.80 3hks n SER 77 Cb 0.24 0.47 -0.04 0.00 -0.26 0.00 0.00 64.21 64.62 3hks n SER 77 CO 0.00 0.00 0.00 -1.00 -0.16 0.00 0.00 175.04 173.88 3hks s HIS 78 N -2.98 3.45 0.26 7.33 4.02 -0.63 -4.86 115.29 121.87 3hks s HIS 78 Ca 0.11 1.05 -0.30 0.00 1.02 0.00 0.00 55.06 56.94 3hks s HIS 78 Cb 0.17 -2.43 -0.09 0.00 -1.02 0.00 0.00 32.58 29.21 3hks s HIS 78 CO 0.74 -0.03 0.98 -0.80 1.02 0.00 0.00 174.74 176.66 3hks s ASN 79 N -2.92 7.52 0.35 1.40 0.01 -1.26 -0.52 114.94 119.52 3hks s ASN 79 Ca 0.51 2.03 -0.03 0.00 -0.71 0.00 0.00 52.86 54.66 3hks s ASN 79 Cb -0.10 -2.61 -0.04 0.00 0.41 0.00 0.00 41.25 38.90 3hks s ASN 79 CO 0.28 0.06 0.60 0.00 -1.51 0.00 0.00 177.10 176.53 3hks s ASP 81 N -3.60 6.91 -0.21 0.00 1.01 -1.26 -1.51 116.67 118.01 3hks s ASP 81 Ca 0.44 1.11 -0.05 0.00 0.71 0.00 0.00 52.55 54.75 3hks s ASP 81 Cb -0.10 -2.42 -0.02 0.00 1.01 0.00 0.00 42.92 41.38 3hks s ASP 81 CO 0.34 -0.29 0.01 -0.69 0.21 0.00 0.00 175.17 174.76 3hks s VAL 82 N 1.69 3.99 0.29 -1.27 1.01 0.64 -0.17 120.40 126.58 3hks s VAL 82 Ca 0.36 -0.30 -0.28 0.00 0.00 0.00 0.00 61.98 61.77 3hks s VAL 82 Cb -0.17 -2.82 -0.09 0.00 0.00 0.00 0.00 36.38 33.30 3hks s VAL 82 CO 0.14 0.41 0.97 -2.16 0.00 0.00 0.00 175.10 174.46 3hks s PRO 83 N 1.13 4.66 0.23 2.72 0.04 -1.26 -0.96 135.00 141.55 3hks s PRO 83 Ca 0.03 1.45 -0.30 0.00 0.04 0.00 0.00 61.00 62.22 3hks s PRO 83 Cb -0.14 -2.99 -0.09 0.00 0.04 0.00 0.00 34.50 31.31 3hks s PRO 83 CO 0.02 0.33 1.31 -1.01 0.04 0.00 0.00 177.00 177.68 3hks s HIS 84 N -1.42 3.23 -0.11 0.56 3.76 -0.59 -4.89 115.29 115.82 3hks s HIS 84 Ca 0.47 1.26 0.00 0.00 -0.15 0.00 0.00 55.06 56.65 3hks s HIS 84 Cb -0.23 -3.61 0.02 0.00 1.11 0.00 0.00 32.58 29.87 3hks s HIS 84 CO 0.29 -1.86 -0.10 0.08 -0.85 0.00 0.00 174.74 172.30 3hks s VAL 85 N -0.16 1.17 0.11 -0.90 1.01 -1.26 -4.31 120.40 116.05 3hks s VAL 85 Ca 0.55 -0.41 0.10 0.00 0.00 0.00 0.00 61.98 62.22 3hks s VAL 85 Cb -0.37 -1.14 -0.04 0.00 0.00 0.00 0.00 36.38 34.83 3hks s VAL 85 CO 0.41 0.39 -0.24 0.20 0.00 0.00 0.00 175.10 175.85 3hks s ASN 86 N 1.42 2.99 -0.13 3.32 -0.87 -0.43 -4.98 114.94 116.26 3hks s ASN 86 Ca 0.00 -0.71 0.00 0.00 -1.57 0.00 0.00 52.86 50.58 3hks s ASN 86 Cb -0.13 -0.19 0.02 0.00 -0.02 0.00 0.00 41.25 40.93 3hks s ASN 86 CO -0.06 0.14 -0.11 -0.60 -2.57 0.00 0.00 177.10 173.90 3hks s ARG 87 N -1.92 1.93 -0.05 -0.60 3.52 -1.26 -1.13 118.95 119.44 3hks s ARG 87 Ca 0.11 -0.41 0.04 0.00 -0.13 0.00 0.00 55.73 55.33 3hks s ARG 87 Cb -0.10 -1.85 0.00 0.00 -1.56 0.00 0.00 34.95 31.44 3hks s ARG 87 CO 0.05 -0.24 -0.15 0.08 -0.81 0.00 0.00 175.30 174.23 3hks s VAL 88 N 1.57 1.28 -0.06 7.11 1.01 -0.46 -4.94 120.40 125.90 3hks s VAL 88 Ca 0.04 -0.62 -0.16 0.00 0.00 0.00 0.00 61.98 61.24 3hks s VAL 88 Cb -0.13 -1.12 -0.05 0.00 0.00 0.00 0.00 36.38 35.08 3hks s VAL 88 CO -0.09 0.38 0.43 -1.81 0.00 0.00 0.00 175.10 174.01 3hks s ASP 89 N 0.20 6.73 0.03 3.32 1.01 -1.26 -0.40 116.67 126.31 3hks s ASP 89 Ca -0.06 0.87 0.04 0.00 0.71 0.00 0.00 52.55 54.10 3hks s ASP 89 Cb -0.12 -2.26 -0.02 0.00 1.01 0.00 0.00 42.92 41.53 3hks s ASP 89 CO 0.02 0.17 -0.12 -0.31 0.21 0.00 0.00 175.17 175.14 3hks s TYR 90 N -0.22 1.02 0.17 4.23 1.51 0.09 -4.94 117.35 119.20 3hks s TYR 90 Ca 0.24 -0.34 -0.30 0.00 -1.01 0.00 0.00 57.07 55.66 3hks s TYR 90 Cb -0.16 -0.61 -0.07 0.00 -0.11 0.00 0.00 41.96 41.01 3hks s TYR 90 CO 0.11 0.01 1.05 -0.65 -1.11 0.00 0.00 175.55 174.96 3hks s GLN 91 N -1.04 4.65 -0.17 -0.62 -0.21 -1.25 -0.18 119.66 120.83 3hks s GLN 91 Ca -0.00 1.63 -0.28 0.00 0.02 0.00 0.00 55.36 56.73 3hks s GLN 91 Cb -0.07 -3.30 -0.01 0.00 1.00 0.00 0.00 33.01 30.63 3hks s GLN 91 CO 0.01 0.16 0.95 -1.17 -2.12 0.00 0.00 175.29 173.12 3hks s LEU 92 N -0.40 4.17 0.00 2.90 2.96 0.10 -0.64 118.68 127.77 3hks s LEU 92 Ca 0.48 1.34 0.01 0.00 -0.22 0.00 0.00 54.13 55.73 3hks s LEU 92 Cb -0.28 -3.42 -0.00 0.00 0.50 0.00 0.00 46.19 42.99 3hks s LEU 92 CO 0.34 -0.50 0.30 2.30 -1.32 0.00 0.00 176.35 177.46 3hks n ILE 93 N 4.88 0.00 -3.59 6.68 -5.35 -0.06 -4.69 119.36 117.23 3hks n ILE 93 Ca 0.08 -0.49 -0.10 0.00 -0.27 0.00 0.00 62.75 61.97 3hks n ILE 93 Cb 0.48 1.01 -0.05 0.00 -1.74 0.00 0.00 39.64 39.33 3hks n ILE 93 CO 0.00 0.00 0.00 -0.62 -1.76 0.00 0.00 176.55 174.17 3hks s ASP 94 N -0.54 -0.36 -0.19 7.28 2.15 -1.06 -4.92 116.67 119.04 3hks s ASP 94 Ca 0.01 0.46 0.01 0.00 0.43 0.00 0.00 52.55 53.46 3hks s ASP 94 Cb 0.01 0.39 0.04 0.00 -0.30 0.00 0.00 42.92 43.06 3hks s ASP 94 CO 0.02 -0.28 -0.11 -0.63 -0.17 0.00 0.00 175.17 174.00 3hks s ILE 95 N -0.82 1.60 0.69 4.11 1.01 -1.26 -0.57 121.20 125.95 3hks s ILE 95 Ca -0.00 -0.90 -0.11 0.00 0.00 0.00 0.00 60.65 59.64 3hks s ILE 95 Cb -0.01 -1.64 0.00 0.00 0.01 0.00 0.00 42.46 40.82 3hks s ILE 95 CO -0.01 0.23 1.06 0.42 0.00 0.00 0.00 174.94 176.64 3hks s THR 96 N 1.43 4.09 0.42 2.92 -4.23 -0.07 -4.95 115.64 115.25 3hks s THR 96 Ca 0.00 0.68 0.34 0.00 -1.18 0.00 0.00 61.69 61.53 3hks s THR 96 Cb -0.15 -3.47 0.36 0.00 1.34 0.00 0.00 72.50 70.58 3hks s THR 96 CO -0.09 -0.89 2.15 -0.33 -0.54 0.00 0.00 174.62 174.93 3hks h GLU 97 N -0.66 0.00 -0.59 3.99 4.39 -2.01 -1.98 114.58 117.72 3hks h GLU 97 Ca -0.44 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.26 3hks h GLU 97 Cb 1.21 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.86 3hks h GLU 97 CO 0.58 0.05 0.00 -0.40 -1.16 0.00 0.00 179.01 178.08 3hks n ASP 98 N -3.36 3.16 0.00 1.42 5.75 -1.26 -4.96 116.55 117.31 3hks n ASP 98 Ca -0.02 -2.00 0.00 0.00 -0.01 0.00 0.00 54.79 52.77 3hks n ASP 98 Cb 0.20 -0.39 0.00 0.00 -1.03 0.00 0.00 41.12 39.90 3hks n ASP 98 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3hks n GLY 99 N 1.44 0.84 3.85 6.12 0.00 -0.74 -5.03 105.19 111.67 3hks n GLY 99 Ca 0.20 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.90 3hks n GLY 99 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3hks s PHE 100 N -2.08 3.49 -0.06 1.61 0.08 -1.26 -1.54 117.98 118.21 3hks s PHE 100 Ca 0.00 1.38 0.05 0.00 0.12 0.00 0.00 56.93 58.48 3hks s PHE 100 Cb 0.00 -2.73 -0.02 0.00 -0.57 0.00 0.00 43.02 39.70 3hks s PHE 100 CO 0.00 -0.39 -0.20 0.08 -0.10 0.00 0.00 175.22 174.61 3hks s VAL 101 N -2.69 2.48 -0.19 -0.44 1.01 -0.07 -0.89 120.40 119.61 3hks s VAL 101 Ca 0.57 -0.92 -0.05 0.00 0.00 0.00 0.00 61.98 61.59 3hks s VAL 101 Cb -0.10 -1.94 -0.02 0.00 0.00 0.00 0.00 36.38 34.31 3hks s VAL 101 CO 0.35 0.57 -0.01 -0.55 0.00 0.00 0.00 175.10 175.46 3hks s SER 102 N -0.32 4.79 -0.03 3.32 0.15 0.26 -4.26 113.70 117.61 3hks s SER 102 Ca 0.02 -0.19 0.07 0.00 0.70 0.00 0.00 55.95 56.55 3hks s SER 102 Cb -0.13 -1.81 -0.02 0.00 -1.71 0.00 0.00 66.02 62.36 3hks s SER 102 CO 0.02 0.09 -0.23 -0.76 1.20 0.00 0.00 173.24 173.56 3hks s LEU 103 N 0.82 2.04 -0.07 3.45 1.43 -0.29 -0.88 118.68 125.18 3hks s LEU 103 Ca -0.00 -0.44 -0.24 0.00 -1.03 0.00 0.00 54.13 52.42 3hks s LEU 103 Cb -0.14 -1.23 -0.04 0.00 0.03 0.00 0.00 46.19 44.81 3hks s LEU 103 CO 0.02 0.27 0.72 -0.22 0.23 0.00 0.00 176.35 177.36 3hks s LEU 104 N -0.41 4.31 0.17 1.79 2.96 0.19 -0.32 118.68 127.38 3hks s LEU 104 Ca 0.05 1.21 -0.05 0.00 -0.22 0.00 0.00 54.13 55.12 3hks s LEU 104 Cb -0.10 -3.11 -0.06 0.00 0.50 0.00 0.00 46.19 43.42 3hks s LEU 104 CO 0.00 -0.13 0.41 -0.89 -1.32 0.00 0.00 176.35 174.42 3hks s THR 105 N 0.85 5.13 -0.43 3.68 2.01 -0.60 -3.78 115.64 122.50 3hks s THR 105 Ca 0.38 0.06 0.20 0.00 0.31 0.00 0.00 61.69 62.64 3hks s THR 105 Cb -0.18 -3.64 0.21 0.00 0.01 0.00 0.00 72.50 68.90 3hks s THR 105 CO 0.18 -0.01 1.62 -0.90 -0.69 0.00 0.00 174.62 174.82 3hks n ASP 106 N -0.06 0.53 -0.69 3.53 5.68 -1.26 -1.31 116.55 122.96 3hks n ASP 106 Ca -0.02 0.69 0.12 0.00 -0.50 0.00 0.00 54.79 55.08 3hks n ASP 106 Cb 0.52 -0.78 0.35 0.00 -1.14 0.00 0.00 41.12 40.08 3hks n ASP 106 CO 0.00 0.00 0.00 -1.54 -1.33 0.00 0.00 177.20 174.33 3hks n SER 107 N -2.14 2.11 0.00 -1.12 3.41 -1.26 -4.91 113.62 109.70 3hks n SER 107 Ca 0.00 -1.73 0.00 0.00 -0.26 0.00 0.00 58.87 56.88 3hks n SER 107 Cb 0.12 -0.07 0.00 0.00 -0.26 0.00 0.00 64.21 64.00 3hks n SER 107 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3hks n GLY 108 N 1.24 0.63 0.29 5.00 0.00 -0.43 -5.07 105.19 106.84 3hks n GLY 108 Ca 0.17 -0.47 -0.02 0.00 0.00 0.00 0.00 46.02 45.71 3hks n GLY 108 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3hks n GLY 109 N -2.65 1.43 3.11 -0.02 0.00 -1.25 -4.87 105.19 100.95 3hks n GLY 109 Ca 0.00 -2.06 -0.20 0.00 0.00 0.00 0.00 46.02 43.76 3hks n GLY 109 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3hks s THR 110 N 0.42 1.00 -0.26 2.61 -4.23 -1.26 -1.56 115.64 112.35 3hks s THR 110 Ca 0.05 -0.84 0.03 0.00 -1.18 0.00 0.00 61.69 59.75 3hks s THR 110 Cb -0.00 -0.90 0.06 0.00 1.34 0.00 0.00 72.50 73.00 3hks s THR 110 CO 0.03 0.06 -0.11 -0.75 -0.54 0.00 0.00 174.62 173.31 3hks s LYS 111 N -0.88 2.23 -0.01 3.99 2.20 0.57 -4.92 119.74 122.92 3hks s LYS 111 Ca 0.02 -1.36 0.02 0.00 -0.36 0.00 0.00 55.97 54.29 3hks s LYS 111 Cb -0.07 -2.90 0.05 0.00 -1.51 0.00 0.00 37.83 33.40 3hks s LYS 111 CO 0.01 -0.57 1.03 -0.25 -0.36 0.00 0.00 175.35 175.21 3hks n ASP 112 N 4.43 2.11 0.04 1.43 8.00 -1.26 -1.14 116.55 130.15 3hks n ASP 112 Ca -0.14 -2.09 0.12 0.00 0.71 0.00 0.00 54.79 53.40 3hks n ASP 112 Cb 0.42 -0.05 0.28 0.00 -0.02 0.00 0.00 41.12 41.74 3hks n ASP 112 CO 0.00 0.00 0.00 -0.90 -0.39 0.00 0.00 177.20 175.91 3hks n ASP 113 N -0.49 0.56 -4.88 -2.24 5.75 -1.26 -4.58 116.55 109.41 3hks n ASP 113 Ca 0.02 0.09 -0.30 0.00 -0.01 0.00 0.00 54.79 54.59 3hks n ASP 113 Cb 0.30 0.02 -0.04 0.00 -1.03 0.00 0.00 41.12 40.37 3hks n ASP 113 CO 0.00 0.00 0.00 -0.76 -0.11 0.00 0.00 177.20 176.33 3hks s LEU 114 N -3.70 3.97 0.42 -2.12 1.43 -1.26 -4.99 118.68 112.43 3hks s LEU 114 Ca 0.09 0.98 0.07 0.00 -1.03 0.00 0.00 54.13 54.24 3hks s LEU 114 Cb 0.15 -3.81 -0.04 0.00 0.03 0.00 0.00 46.19 42.52 3hks s LEU 114 CO 0.68 -0.27 0.24 -0.54 0.23 0.00 0.00 176.35 176.69 3hks s LYS 115 N -3.55 2.32 0.33 1.70 1.02 -1.26 -0.90 119.74 119.41 3hks s LYS 115 Ca 0.48 -1.76 -0.29 0.00 0.02 0.00 0.00 55.97 54.43 3hks s LYS 115 Cb -0.11 -2.10 -0.12 0.00 -0.52 0.00 0.00 37.83 34.99 3hks s LYS 115 CO 0.28 -0.15 1.41 1.28 -0.92 0.00 0.00 175.35 177.26 3hks n LEU 116 N -1.34 4.02 -4.75 3.17 4.77 -0.59 -4.79 117.00 117.50 3hks n LEU 116 Ca 0.00 1.20 -0.33 0.00 -0.03 0.00 0.00 56.01 56.86 3hks n LEU 116 Cb 0.64 -1.54 0.08 0.00 -2.33 0.00 0.00 43.42 40.27 3hks n LEU 116 CO 0.45 -0.18 0.73 -2.16 -1.33 0.00 0.00 177.39 174.90 3hks s PRO 117 N -1.58 2.33 0.42 3.23 0.04 -1.26 -4.92 135.00 133.26 3hks s PRO 117 Ca 0.57 1.43 0.17 0.00 0.04 0.00 0.00 61.00 63.21 3hks s PRO 117 Cb -0.54 -1.89 0.95 0.00 0.04 0.00 0.00 34.50 33.06 3hks s PRO 117 CO 0.59 -1.62 1.91 1.79 0.04 0.00 0.00 177.00 179.71 3hks h THR 118 N -0.54 1.03 -2.18 1.26 1.35 -1.93 -3.43 112.91 108.47 3hks h THR 118 Ca -0.46 -1.00 -0.56 0.00 -0.55 0.00 0.00 66.41 63.85 3hks h THR 118 Cb 1.25 1.56 0.01 0.00 -1.73 0.00 0.00 68.15 69.25 3hks h THR 118 CO 0.51 0.27 1.29 -0.67 -0.25 0.00 0.00 175.52 176.66 3hks n ASP 119 N -3.97 3.79 0.15 5.36 -0.08 -1.26 -4.89 116.55 115.64 3hks n ASP 119 Ca -0.02 0.73 0.01 0.00 -1.51 0.00 0.00 54.79 54.00 3hks n ASP 119 Cb 0.35 -1.50 0.29 0.00 2.34 0.00 0.00 41.12 42.60 3hks n ASP 119 CO 0.00 0.00 0.00 0.44 0.12 0.00 0.00 177.20 177.76 3hks h ASP 120 N 11.54 0.09 -0.22 1.67 3.32 -1.99 -2.13 116.42 128.70 3hks h ASP 120 Ca -0.47 -0.03 -0.06 0.00 0.02 0.00 0.00 57.03 56.48 3hks h ASP 120 Cb 1.25 -0.02 -0.01 0.00 0.22 0.00 0.00 39.33 40.77 3hks h ASP 120 CO 0.95 0.49 -0.12 1.23 -1.72 0.00 0.00 179.24 180.07 3hks h GLY 121 N 1.23 0.50 0.99 2.75 0.00 -1.96 -1.39 103.07 105.20 3hks h GLY 121 Ca 0.01 -0.46 -0.04 0.00 0.00 0.00 0.00 47.33 46.84 3hks h GLY 121 CO 0.06 0.42 0.21 1.41 0.00 0.00 0.00 176.54 178.64 3hks h LEU 122 N 0.17 0.81 -0.35 3.11 4.07 -1.92 -1.63 115.31 119.57 3hks h LEU 122 Ca 0.05 -0.18 -0.06 0.00 0.08 0.00 0.00 57.88 57.77 3hks h LEU 122 Cb 0.62 -0.21 -0.01 0.00 1.08 0.00 0.00 40.66 42.13 3hks h LEU 122 CO 0.03 0.78 -0.00 0.74 -1.08 0.00 0.00 178.44 178.91 3hks h THR 123 N 0.80 1.26 -0.82 0.22 2.02 -1.38 -1.93 112.91 113.08 3hks h THR 123 Ca 0.19 -0.98 -0.03 0.00 0.77 0.00 0.00 66.41 66.36 3hks h THR 123 Cb 0.23 1.21 -0.04 0.00 -1.74 0.00 0.00 68.15 67.81 3hks h THR 123 CO -0.01 0.33 0.40 0.00 0.37 0.00 0.00 175.52 176.60 3hks h ALA 124 N 0.86 1.06 -0.59 6.16 0.00 -1.21 -0.56 119.26 124.98 3hks h ALA 124 Ca 0.10 -0.16 0.02 0.00 0.00 0.00 0.00 54.91 54.86 3hks h ALA 124 Cb 0.46 -0.33 -0.03 0.00 0.00 0.00 0.00 17.79 17.89 3hks h ALA 124 CO 0.02 0.63 0.38 1.96 0.00 0.00 0.00 179.25 182.23 3hks h GLN 125 N 1.17 0.74 -0.01 0.00 4.20 -1.14 -0.14 115.11 119.93 3hks h GLN 125 Ca 0.28 -0.04 -0.00 0.00 0.06 0.00 0.00 58.65 58.95 3hks h GLN 125 Cb 0.12 -0.17 -0.00 0.00 0.30 0.00 0.00 27.48 27.73 3hks h GLN 125 CO -0.04 0.49 0.00 0.52 -0.67 0.00 0.00 178.83 179.14 3hks h MET 126 N 0.76 0.02 -0.35 1.46 2.86 -1.04 -1.28 114.93 117.36 3hks h MET 126 Ca 0.23 -0.00 -0.03 0.00 -2.06 0.00 0.00 59.70 57.83 3hks h MET 126 Cb -0.04 -0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.60 3hks h MET 126 CO -0.07 0.29 0.08 0.00 1.06 0.00 0.00 176.91 178.27 3hks h ARG 127 N -0.26 0.56 -0.07 1.72 3.08 -1.06 -1.09 114.38 117.26 3hks h ARG 127 Ca 0.00 -0.13 -0.01 0.00 0.07 0.00 0.00 59.98 59.91 3hks h ARG 127 Cb 0.28 -0.07 -0.00 0.00 0.08 0.00 0.00 29.97 30.26 3hks h ARG 127 CO 0.00 0.61 0.02 1.25 -1.07 0.00 0.00 179.97 180.77 3hks h LEU 128 N 0.41 0.11 -0.93 3.04 5.85 -1.08 -1.23 115.31 121.49 3hks h LEU 128 Ca 0.11 -0.23 0.04 0.00 0.84 0.00 0.00 57.88 58.64 3hks h LEU 128 Cb 0.30 -0.03 -0.06 0.00 0.37 0.00 0.00 40.66 41.24 3hks h LEU 128 CO 0.00 0.31 0.60 1.23 -0.34 0.00 0.00 178.44 180.24 3hks h GLY 129 N -0.10 1.37 0.91 3.75 0.00 -1.19 -0.61 103.07 107.20 3hks h GLY 129 Ca 0.02 -0.45 -0.05 0.00 0.00 0.00 0.00 47.33 46.85 3hks h GLY 129 CO 0.00 0.37 0.01 -2.75 0.00 0.00 0.00 176.54 174.17 3hks h PHE 130 N 1.14 0.66 -0.31 5.60 3.57 -1.14 -0.37 116.94 126.09 3hks h PHE 130 Ca 0.38 -0.11 -0.04 0.00 3.53 0.00 0.00 57.97 61.73 3hks h PHE 130 Cb 0.05 -0.17 -0.02 0.00 2.79 0.00 0.00 35.95 38.60 3hks h PHE 130 CO -0.01 0.71 0.04 -0.44 -2.23 0.00 0.00 178.31 176.37 3hks h ASP 131 N 0.42 0.42 0.55 0.41 3.32 -0.92 -2.67 116.42 117.95 3hks h ASP 131 Ca 0.10 -0.06 0.00 0.00 0.02 0.00 0.00 57.03 57.09 3hks h ASP 131 Cb 0.44 -0.11 0.00 0.00 0.22 0.00 0.00 39.33 39.88 3hks h ASP 131 CO 0.02 0.46 -0.03 -0.62 -1.72 0.00 0.00 179.24 177.35 3hks n GLU 132 N -4.33 0.45 -1.67 3.56 1.02 -0.26 -4.92 120.64 114.49 3hks n GLU 132 Ca 0.01 -0.04 -0.09 0.00 -0.02 0.00 0.00 57.16 57.03 3hks n GLU 132 Cb 0.20 -1.50 -0.02 0.00 -0.02 0.00 0.00 31.44 30.10 3hks n GLU 132 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3hks n GLY 133 N 1.29 0.59 3.86 0.62 0.00 -0.95 -2.21 105.19 108.39 3hks n GLY 133 Ca 0.14 -0.57 -0.31 0.00 0.00 0.00 0.00 46.02 45.27 3hks n GLY 133 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3hks s LYS 134 N -3.52 3.82 -0.58 1.61 1.02 -0.19 -2.08 119.74 119.82 3hks s LYS 134 Ca 0.00 0.70 -0.28 0.00 0.02 0.00 0.00 55.97 56.41 3hks s LYS 134 Cb 0.00 -2.24 0.03 0.00 -0.52 0.00 0.00 37.83 35.09 3hks s LYS 134 CO 0.00 -0.21 1.26 -0.51 -0.92 0.00 0.00 175.35 174.97 3hks s ASP 135 N -3.29 6.34 -0.17 2.83 1.01 -0.11 -4.67 116.67 118.61 3hks s ASP 135 Ca 0.55 0.13 -0.05 0.00 0.71 0.00 0.00 52.55 53.89 3hks s ASP 135 Cb -0.10 -2.55 -0.03 0.00 1.01 0.00 0.00 42.92 41.25 3hks s ASP 135 CO 0.35 -1.56 -0.01 -0.63 0.21 0.00 0.00 175.17 173.52 3hks s ILE 136 N 5.31 4.04 -0.16 0.77 -1.09 -1.26 -0.20 121.20 128.60 3hks s ILE 136 Ca 0.45 -0.30 -0.04 0.00 -2.23 0.00 0.00 60.65 58.54 3hks s ILE 136 Cb -0.08 -2.79 -0.03 0.00 -1.58 0.00 0.00 42.46 37.98 3hks s ILE 136 CO 0.25 0.47 -0.03 -0.69 -1.23 0.00 0.00 174.94 173.70 3hks s VAL 137 N 0.56 3.88 -0.17 2.92 1.01 0.41 -0.72 120.40 128.29 3hks s VAL 137 Ca -0.01 -0.36 -0.00 0.00 0.00 0.00 0.00 61.98 61.61 3hks s VAL 137 Cb -0.14 -2.71 -0.00 0.00 0.00 0.00 0.00 36.38 33.53 3hks s VAL 137 CO 0.02 0.49 -0.14 -0.69 0.00 0.00 0.00 175.10 174.78 3hks s VAL 138 N 0.45 2.71 -0.10 2.92 1.01 0.74 -1.61 120.40 126.52 3hks s VAL 138 Ca -0.03 -0.75 -0.19 0.00 0.00 0.00 0.00 61.98 61.01 3hks s VAL 138 Cb -0.14 -2.16 -0.04 0.00 0.00 0.00 0.00 36.38 34.04 3hks s VAL 138 CO 0.03 0.50 0.53 -0.44 0.00 0.00 0.00 175.10 175.73 3hks s SER 139 N 0.95 6.77 -0.14 3.32 0.01 -0.46 -0.73 113.70 123.42 3hks s SER 139 Ca -0.02 0.92 0.01 0.00 1.31 0.00 0.00 55.95 58.16 3hks s SER 139 Cb -0.15 -2.32 -0.00 0.00 0.21 0.00 0.00 66.02 63.76 3hks s SER 139 CO -0.02 -0.02 -0.17 -0.69 0.41 0.00 0.00 173.24 172.75 3hks s VAL 140 N 0.61 2.55 -0.21 3.43 1.01 0.46 -1.07 120.40 127.19 3hks s VAL 140 Ca 0.29 -0.82 -0.13 0.00 0.00 0.00 0.00 61.98 61.32 3hks s VAL 140 Cb -0.16 -2.05 -0.05 0.00 0.00 0.00 0.00 36.38 34.12 3hks s VAL 140 CO 0.12 0.53 0.25 -0.32 0.00 0.00 0.00 175.10 175.68 3hks s MET 141 N 0.65 4.15 -0.02 2.72 1.75 0.46 -1.36 119.30 127.66 3hks s MET 141 Ca -0.09 -0.07 0.04 0.00 -1.25 0.00 0.00 55.69 54.32 3hks s MET 141 Cb -0.16 -3.50 -0.01 0.00 2.84 0.00 0.00 34.83 34.00 3hks s MET 141 CO 0.02 0.10 -0.12 -1.54 -0.65 0.00 0.00 175.02 172.83 3hks s SER 142 N 0.84 1.49 -0.28 1.11 1.04 -0.28 -0.82 113.70 116.80 3hks s SER 142 Ca 0.12 -0.23 -0.17 0.00 0.48 0.00 0.00 55.95 56.15 3hks s SER 142 Cb -0.13 -0.23 0.09 0.00 0.10 0.00 0.00 66.02 65.85 3hks s SER 142 CO 0.04 0.14 0.75 -0.55 0.98 0.00 0.00 173.24 174.61 3hks s SER 143 N -0.18 -0.83 -1.38 7.02 0.15 -0.34 -1.31 113.70 116.84 3hks s SER 143 Ca 0.03 1.37 -0.09 0.00 0.70 0.00 0.00 55.95 57.95 3hks s SER 143 Cb -0.06 1.35 0.02 0.00 -1.71 0.00 0.00 66.02 65.62 3hks s SER 143 CO -0.00 -0.22 1.12 0.23 1.20 0.00 0.00 173.24 175.57 3hks n MET 144 N 3.97 -7.32 -1.05 5.44 2.81 -1.26 -1.78 117.12 117.93 3hks n MET 144 Ca -0.19 0.78 -0.02 0.00 -1.81 0.00 0.00 57.70 56.47 3hks n MET 144 Cb 0.58 -5.79 -0.01 0.00 -0.71 0.00 0.00 33.22 27.29 3hks n MET 144 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 3hks n GLY 145 N -1.86 0.51 3.17 3.03 0.00 -1.26 -5.02 105.19 103.75 3hks n GLY 145 Ca -0.02 -0.30 -0.25 0.00 0.00 0.00 0.00 46.02 45.45 3hks n GLY 145 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3hks s GLU 146 N -1.13 1.49 0.01 1.61 2.12 -0.74 -5.14 118.70 116.92 3hks s GLU 146 Ca 0.00 -0.63 0.00 0.00 0.36 0.00 0.00 54.97 54.70 3hks s GLU 146 Cb 0.00 -1.42 -0.01 0.00 0.26 0.00 0.00 34.13 32.97 3hks s GLU 146 CO 0.00 0.37 -0.02 -1.21 -0.54 0.00 0.00 175.26 173.86 3hks s GLU 147 N -0.36 0.17 -0.03 4.30 2.02 -1.26 -1.19 118.70 122.34 3hks s GLU 147 Ca 0.06 -0.23 -0.00 0.00 0.02 0.00 0.00 54.97 54.81 3hks s GLU 147 Cb -0.07 -0.04 0.03 0.00 0.10 0.00 0.00 34.13 34.15 3hks s GLU 147 CO -0.00 0.00 0.04 -1.14 0.02 0.00 0.00 175.26 174.18 3hks s GLN 148 N -0.50 -0.03 -0.11 1.61 0.74 0.00 -4.98 119.66 116.38 3hks s GLN 148 Ca -0.05 0.23 -0.29 0.00 0.05 0.00 0.00 55.36 55.30 3hks s GLN 148 Cb -0.04 -0.28 -0.03 0.00 1.10 0.00 0.00 33.01 33.76 3hks s GLN 148 CO -0.00 -0.19 1.47 0.42 -0.55 0.00 0.00 175.29 176.43 3hks s ILE 149 N 1.23 3.92 0.00 -2.34 1.01 -1.26 -0.40 121.20 123.36 3hks s ILE 149 Ca -0.07 1.11 0.00 0.00 0.00 0.00 0.00 60.65 61.69 3hks s ILE 149 Cb -0.13 -3.72 0.00 0.00 0.01 0.00 0.00 42.46 38.62 3hks s ILE 149 CO -0.03 -0.11 0.00 0.00 0.00 0.00 0.00 174.94 174.80 3hks s ALA 151 N -1.24 -1.18 -0.03 0.00 0.00 -1.21 -4.99 121.76 113.11 3hks s ALA 151 Ca 0.00 0.50 -0.01 0.00 0.00 0.00 0.00 51.96 52.45 3hks s ALA 151 Cb 0.00 0.32 0.03 0.00 0.00 0.00 0.00 23.12 23.47 3hks s ALA 151 CO 0.00 -0.46 0.05 0.08 0.00 0.00 0.00 175.76 175.44 3hks s VAL 152 N -2.29 -0.05 0.02 0.00 1.01 -1.26 -1.35 120.40 116.48 3hks s VAL 152 Ca -0.06 0.17 -0.02 0.00 0.00 0.00 0.00 61.98 62.07 3hks s VAL 152 Cb -0.01 -0.11 -0.02 0.00 0.00 0.00 0.00 36.38 36.24 3hks s VAL 152 CO -0.01 0.07 0.01 -1.59 0.00 0.00 0.00 175.10 173.58 3hks s LYS 153 N 0.90 0.39 -0.07 2.72 -2.85 -0.64 -5.01 119.74 115.19 3hks s LYS 153 Ca -0.07 -0.65 -0.11 0.00 -1.00 0.00 0.00 55.97 54.14 3hks s LYS 153 Cb -0.10 0.15 -0.05 0.00 -2.06 0.00 0.00 37.83 35.76 3hks s LYS 153 CO -0.03 -0.08 0.26 -1.83 0.10 0.00 0.00 175.35 173.78 3hks s GLU 154 N -1.81 3.67 0.00 1.78 -1.05 -1.26 -0.45 118.70 119.59 3hks s GLU 154 Ca -0.12 0.12 0.00 0.00 -0.15 0.00 0.00 54.97 54.81 3hks s GLU 154 Cb -0.07 -3.21 0.00 0.00 -0.44 0.00 0.00 34.13 30.41 3hks s GLU 154 CO -0.02 0.73 0.79 1.33 0.95 0.00 0.00 175.26 179.04 3hks n VAL 155 N 1.95 0.60 -2.69 1.83 0.24 0.72 -4.97 118.33 116.01 3hks n VAL 155 Ca -0.17 -0.79 0.00 0.00 -2.04 0.00 0.00 64.34 61.34 3hks n VAL 155 Cb 0.54 0.71 0.00 0.00 -1.47 0.00 0.00 33.84 33.62 3hks n VAL 155 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3hks n GLY 156 N -0.30 -0.18 7.00 7.63 0.00 -1.25 -4.96 105.19 113.13 3hks n GLY 156 Ca 0.00 -1.39 0.00 0.00 0.00 0.00 0.00 46.02 44.63 3hks n GLY 156 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3hks n GLY 157 N 0.00 -0.72 0.00 -0.02 0.00 -1.26 -0.93 105.19 102.25 3hks n GLY 157 Ca 0.00 -1.14 0.00 0.00 0.00 0.00 0.00 46.02 44.88 3hks n GLY 157 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3hks n GLY 158 N 0.00 2.80 0.42 -0.02 0.00 -0.88 -4.80 105.19 102.70 3hks n GLY 158 Ca 0.00 -1.93 0.05 0.00 0.00 0.00 0.00 46.02 44.14 3hks n GLY 158 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60