#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xau s GLU 12 N 0.00 0.43 0.01 0.00 -1.05 -1.26 -4.99 118.70 111.84 1xau s GLU 12 Ca 0.00 -0.35 -0.30 0.00 -0.15 0.00 0.00 54.97 54.17 1xau s GLU 12 Cb 0.00 0.18 -0.04 0.00 -0.44 0.00 0.00 34.13 33.82 1xau s GLU 12 CO 0.00 -0.10 1.16 0.08 0.95 0.00 0.00 175.26 177.35 1xau s VAL 13 N -1.22 4.27 0.04 1.83 1.01 -1.26 -4.58 120.40 120.50 1xau s VAL 13 Ca -0.13 1.62 0.02 0.00 0.00 0.00 0.00 61.98 63.49 1xau s VAL 13 Cb -0.07 -4.04 -0.02 0.00 0.00 0.00 0.00 36.38 32.25 1xau s VAL 13 CO 0.01 0.08 -0.07 -1.10 0.00 0.00 0.00 175.10 174.03 1xau s GLN 14 N 1.45 0.50 -0.23 2.72 -0.21 -0.28 -4.98 119.66 118.63 1xau s GLN 14 Ca 0.56 -0.76 -0.03 0.00 0.02 0.00 0.00 55.36 55.15 1xau s GLN 14 Cb -0.26 -0.20 0.01 0.00 1.00 0.00 0.00 33.01 33.55 1xau s GLN 14 CO 0.26 0.03 -0.04 -0.51 -2.12 0.00 0.00 175.29 172.90 1xau s LEU 15 N -1.65 3.03 -0.54 2.90 1.43 -1.26 -1.16 118.68 121.44 1xau s LEU 15 Ca -0.10 -0.58 0.02 0.00 -1.03 0.00 0.00 54.13 52.44 1xau s LEU 15 Cb -0.09 -1.72 0.43 0.00 0.03 0.00 0.00 46.19 44.84 1xau s LEU 15 CO -0.00 -0.07 1.59 0.59 0.23 0.00 0.00 176.35 178.69 1xau n ASN 16 N 4.76 6.22 -4.76 2.29 3.02 -0.03 -4.62 115.26 122.12 1xau n ASN 16 Ca -0.17 -3.77 -0.41 0.00 -0.03 0.00 0.00 54.58 50.20 1xau n ASN 16 Cb 0.49 -0.69 -0.02 0.00 -0.61 0.00 0.00 39.78 38.95 1xau n ASN 16 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 1xau s ILE 17 N -4.94 2.83 0.44 2.41 1.01 -1.26 -4.54 121.20 117.16 1xau s ILE 17 Ca 0.55 0.80 -0.24 0.00 0.00 0.00 0.00 60.65 61.77 1xau s ILE 17 Cb 0.44 -3.51 -0.08 0.00 0.01 0.00 0.00 42.46 39.33 1xau s ILE 17 CO -0.10 0.18 1.19 -0.54 0.00 0.00 0.00 174.94 175.67 1xau s LYS 18 N -1.46 3.82 0.47 2.79 1.02 -1.26 -4.34 119.74 120.78 1xau s LYS 18 Ca 0.50 1.85 -0.25 0.00 0.02 0.00 0.00 55.97 58.10 1xau s LYS 18 Cb -0.39 -2.50 -0.08 0.00 -0.52 0.00 0.00 37.83 34.34 1xau s LYS 18 CO 0.49 -0.52 1.42 0.50 -0.92 0.00 0.00 175.35 176.33 1xau s ARG 19 N -2.56 3.57 -1.49 1.68 3.52 -1.26 -2.35 118.95 120.06 1xau s ARG 19 Ca 0.62 2.40 0.00 0.00 -0.13 0.00 0.00 55.73 58.62 1xau s ARG 19 Cb -0.31 -2.58 0.00 0.00 -1.56 0.00 0.00 34.95 30.50 1xau s ARG 19 CO 0.38 -0.90 0.00 -1.71 -0.81 0.00 0.00 175.30 172.26 1xau n ASN 20 N -0.36 -4.74 -4.74 -2.12 5.15 -1.26 -4.94 115.26 102.25 1xau n ASN 20 Ca 0.06 0.23 -0.41 0.00 -0.60 0.00 0.00 54.58 53.86 1xau n ASN 20 Cb 0.42 -3.68 -0.03 0.00 -0.53 0.00 0.00 39.78 35.96 1xau n ASN 20 CO 0.00 0.00 0.00 -0.55 1.40 0.00 0.00 177.26 178.11 1xau s SER 21 N -2.65 6.79 -0.09 1.20 0.15 -0.99 -4.98 113.70 113.14 1xau s SER 21 Ca 0.00 2.51 -0.07 0.00 0.70 0.00 0.00 55.95 59.09 1xau s SER 21 Cb 0.00 -2.61 0.03 0.00 -1.71 0.00 0.00 66.02 61.72 1xau s SER 21 CO 0.00 -0.60 0.23 -0.54 1.20 0.00 0.00 173.24 173.53 1xau s LYS 22 N -0.20 0.25 0.03 5.44 1.02 -1.26 -1.66 119.74 123.35 1xau s LYS 22 Ca 0.58 0.36 -0.05 0.00 0.02 0.00 0.00 55.97 56.88 1xau s LYS 22 Cb -0.39 0.07 -0.01 0.00 -0.52 0.00 0.00 37.83 36.99 1xau s LYS 22 CO 0.40 -0.06 0.09 -1.01 -0.92 0.00 0.00 175.35 173.85 1xau s HIS 23 N 0.36 0.17 0.16 3.18 3.76 -0.22 -4.94 115.29 117.77 1xau s HIS 23 Ca -0.02 -0.42 0.09 0.00 -0.15 0.00 0.00 55.06 54.56 1xau s HIS 23 Cb -0.03 -0.13 -0.04 0.00 1.11 0.00 0.00 32.58 33.49 1xau s HIS 23 CO -0.02 -0.32 -0.13 -1.12 -0.85 0.00 0.00 174.74 172.30 1xau s SER 24 N -1.85 4.11 0.21 1.40 0.01 -1.26 -1.22 113.70 115.09 1xau s SER 24 Ca -0.09 -0.59 -0.04 0.00 1.31 0.00 0.00 55.95 56.54 1xau s SER 24 Cb -0.04 -0.65 -0.03 0.00 0.21 0.00 0.00 66.02 65.51 1xau s SER 24 CO -0.02 0.13 0.21 0.00 0.41 0.00 0.00 173.24 173.96 1xau s ALA 25 N -1.56 0.85 -0.05 1.44 0.00 -0.54 -4.91 121.76 117.00 1xau s ALA 25 Ca 0.23 -1.51 0.04 0.00 0.00 0.00 0.00 51.96 50.71 1xau s ALA 25 Cb -0.09 1.31 -0.03 0.00 0.00 0.00 0.00 23.12 24.32 1xau s ALA 25 CO 0.13 -0.65 -0.15 -1.58 0.00 0.00 0.00 175.76 173.52 1xau s TRP 26 N -4.13 2.68 0.42 0.00 0.52 -1.26 -0.72 118.94 116.45 1xau s TRP 26 Ca 0.35 -0.18 -0.26 0.00 0.02 0.00 0.00 56.10 56.03 1xau s TRP 26 Cb 0.05 -1.62 -0.10 0.00 -1.15 0.00 0.00 33.47 30.65 1xau s TRP 26 CO 0.11 0.17 1.36 -2.37 0.02 0.00 0.00 176.95 176.25 1xau n THR 27 N 2.32 2.49 0.00 2.01 5.66 0.10 -1.92 114.28 124.93 1xau n THR 27 Ca -0.17 -0.50 0.00 0.00 -3.05 0.00 0.00 64.05 60.33 1xau n THR 27 Cb 0.52 -1.73 0.00 0.00 -1.55 0.00 0.00 70.33 67.57 1xau n THR 27 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1xau n GLY 28 N 0.67 2.74 3.79 1.09 0.00 0.00 -5.00 105.19 108.49 1xau n GLY 28 Ca 0.05 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.74 1xau n GLY 28 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1xau s GLU 29 N -0.35 3.24 -0.00 1.61 2.02 -0.81 -4.67 118.70 119.74 1xau s GLU 29 Ca 0.00 1.29 -0.30 0.00 0.02 0.00 0.00 54.97 55.98 1xau s GLU 29 Cb 0.00 -2.02 -0.03 0.00 0.10 0.00 0.00 34.13 32.18 1xau s GLU 29 CO 0.00 -0.89 1.01 -0.51 0.02 0.00 0.00 175.26 174.89 1xau s LEU 30 N -4.45 4.36 0.02 1.80 1.02 -1.26 -0.99 118.68 119.18 1xau s LEU 30 Ca 0.65 1.69 -0.03 0.00 0.02 0.00 0.00 54.13 56.46 1xau s LEU 30 Cb -0.18 -3.57 -0.01 0.00 0.02 0.00 0.00 46.19 42.45 1xau s LEU 30 CO 0.36 -0.30 0.04 0.12 0.02 0.00 0.00 176.35 176.59 1xau s PHE 31 N 1.10 0.22 0.03 0.29 5.36 -0.59 -4.95 117.98 119.44 1xau s PHE 31 Ca 0.53 -0.49 -0.02 0.00 -0.96 0.00 0.00 56.93 55.99 1xau s PHE 31 Cb -0.22 -0.17 -0.02 0.00 -0.34 0.00 0.00 43.02 42.27 1xau s PHE 31 CO 0.27 -0.28 0.00 -1.59 -1.46 0.00 0.00 175.22 172.16 1xau s LYS 32 N -2.03 0.47 0.18 10.12 -2.85 -1.26 -0.44 119.74 123.93 1xau s LYS 32 Ca -0.10 -0.82 0.09 0.00 -1.00 0.00 0.00 55.97 54.14 1xau s LYS 32 Cb -0.05 0.17 -0.04 0.00 -2.06 0.00 0.00 37.83 35.85 1xau s LYS 32 CO -0.02 -0.09 -0.20 0.96 0.10 0.00 0.00 175.35 176.10 1xau s ILE 33 N -2.46 1.99 0.08 3.79 -4.36 -0.52 -4.99 121.20 114.74 1xau s ILE 33 Ca -0.07 -1.98 0.07 0.00 -0.26 0.00 0.00 60.65 58.42 1xau s ILE 33 Cb -0.02 -1.94 -0.03 0.00 1.25 0.00 0.00 42.46 41.71 1xau s ILE 33 CO -0.04 -0.27 -0.19 -1.61 0.24 0.00 0.00 174.94 173.06 1xau s GLU 34 N -2.81 1.14 -0.38 0.37 2.02 -1.26 -1.21 118.70 116.57 1xau s GLU 34 Ca 0.18 -1.04 0.01 0.00 0.02 0.00 0.00 54.97 54.14 1xau s GLU 34 Cb -0.06 -1.32 0.11 0.00 0.10 0.00 0.00 34.13 32.97 1xau s GLU 34 CO 0.08 0.32 0.15 0.00 0.02 0.00 0.00 175.26 175.82 1xau s PRO 36 N 0.90 4.18 -0.13 0.00 0.02 -1.26 -1.06 135.00 137.66 1xau s PRO 36 Ca 0.13 2.47 -0.00 0.00 0.02 0.00 0.00 61.00 63.62 1xau s PRO 36 Cb -0.21 -3.02 0.02 0.00 0.02 0.00 0.00 34.50 31.32 1xau s PRO 36 CO -0.11 -0.46 -0.10 0.08 -0.33 0.00 0.00 177.00 176.08 1xau s VAL 37 N -0.78 1.22 -0.22 3.83 1.01 -0.38 -0.85 120.40 124.23 1xau s VAL 37 Ca 0.55 -0.43 -0.13 0.00 0.00 0.00 0.00 61.98 61.97 1xau s VAL 37 Cb -0.45 -1.21 -0.04 0.00 0.00 0.00 0.00 36.38 34.68 1xau s VAL 37 CO 0.56 0.39 0.28 -0.75 0.00 0.00 0.00 175.10 175.57 1xau s LYS 38 N 1.63 4.13 0.17 2.72 2.20 -0.31 -3.95 119.74 126.33 1xau s LYS 38 Ca 0.05 -0.03 -0.03 0.00 -0.36 0.00 0.00 55.97 55.60 1xau s LYS 38 Cb -0.13 -3.53 -0.03 0.00 -1.51 0.00 0.00 37.83 32.63 1xau s LYS 38 CO -0.09 0.03 0.15 1.52 -0.36 0.00 0.00 175.35 176.59 1xau s TYR 39 N 1.14 0.84 -0.28 4.03 -0.85 -1.26 -1.12 117.35 119.85 1xau s TYR 39 Ca 0.13 -1.17 -0.11 0.00 -0.52 0.00 0.00 57.07 55.40 1xau s TYR 39 Cb -0.14 -0.39 -0.13 0.00 0.38 0.00 0.00 41.96 41.68 1xau s TYR 39 CO 0.06 -0.62 -0.34 0.00 -1.52 0.00 0.00 175.55 173.13 1xau n VAL 41 N -4.09 0.00 -3.79 0.00 0.31 -1.26 -5.08 118.33 104.42 1xau n VAL 41 Ca -0.53 0.00 -0.33 0.00 -0.01 0.00 0.00 64.34 63.47 1xau n VAL 41 Cb 0.91 -0.60 -0.05 0.00 -0.91 0.00 0.00 33.84 33.19 1xau n VAL 41 CO 0.00 0.00 0.00 -1.00 -1.32 0.00 0.00 176.83 174.51 1xau s HIS 42 N -0.48 3.53 0.06 3.52 3.76 -1.26 -5.05 115.29 119.37 1xau s HIS 42 Ca 0.00 0.47 -0.31 0.00 -0.15 0.00 0.00 55.06 55.07 1xau s HIS 42 Cb 0.00 -1.92 -0.06 0.00 1.11 0.00 0.00 32.58 31.71 1xau s HIS 42 CO 0.00 0.56 1.31 0.50 -0.85 0.00 0.00 174.74 176.25 1xau s ARG 43 N -2.22 4.36 0.75 1.40 3.52 -1.26 -4.96 118.95 120.54 1xau s ARG 43 Ca 0.33 1.91 -0.11 0.00 -0.13 0.00 0.00 55.73 57.74 1xau s ARG 43 Cb -0.13 -3.36 0.04 0.00 -1.56 0.00 0.00 34.95 29.94 1xau s ARG 43 CO 0.22 -0.39 1.08 -1.25 -0.81 0.00 0.00 175.30 174.14 1xau s PRO 44 N 1.39 2.46 -0.40 5.12 0.04 -1.26 -4.98 135.00 137.38 1xau s PRO 44 Ca 0.62 0.99 -0.21 0.00 0.04 0.00 0.00 61.00 62.43 1xau s PRO 44 Cb -0.32 -1.93 0.01 0.00 0.04 0.00 0.00 34.50 32.30 1xau s PRO 44 CO 0.29 -1.45 0.69 1.21 0.04 0.00 0.00 177.00 177.78 1xau s ASN 45 N -3.63 6.41 -0.00 6.66 2.47 -1.26 -5.03 114.94 120.56 1xau s ASN 45 Ca 0.60 -0.01 0.01 0.00 0.42 0.00 0.00 52.86 53.87 1xau s ASN 45 Cb -0.16 -2.35 -0.04 0.00 -1.45 0.00 0.00 41.25 37.26 1xau s ASN 45 CO 0.55 -0.73 0.04 -0.69 -3.72 0.00 0.00 177.10 172.55 1xau s VAL 46 N 2.92 4.42 0.17 -5.21 1.01 -1.26 -4.40 120.40 118.04 1xau s VAL 46 Ca 0.26 -0.52 0.06 0.00 0.00 0.00 0.00 61.98 61.78 1xau s VAL 46 Cb -0.14 -3.00 -0.04 0.00 0.00 0.00 0.00 36.38 33.20 1xau s VAL 46 CO 0.18 0.36 -0.13 0.42 0.00 0.00 0.00 175.10 175.93 1xau s THR 47 N -1.14 1.49 0.08 3.92 -4.23 -0.03 -4.95 115.64 110.78 1xau s THR 47 Ca 0.21 -2.06 0.01 0.00 -1.18 0.00 0.00 61.69 58.67 1xau s THR 47 Cb -0.12 -1.88 -0.04 0.00 1.34 0.00 0.00 72.50 71.80 1xau s THR 47 CO 0.12 -0.60 0.21 0.26 -0.54 0.00 0.00 174.62 174.07 1xau s TRP 48 N -2.89 3.48 0.10 3.99 0.52 -1.26 -1.32 118.94 121.55 1xau s TRP 48 Ca 0.18 0.21 0.05 0.00 0.02 0.00 0.00 56.10 56.56 1xau s TRP 48 Cb -0.01 -1.73 -0.03 0.00 -1.15 0.00 0.00 33.47 30.55 1xau s TRP 48 CO 0.04 0.57 -0.13 0.00 0.02 0.00 0.00 176.95 177.45 1xau s LYS 50 N -2.46 0.69 0.05 0.00 2.20 0.16 -1.58 119.74 118.81 1xau s LYS 50 Ca 0.05 -0.25 -0.30 0.00 -0.36 0.00 0.00 55.97 55.11 1xau s LYS 50 Cb -0.06 -0.67 -0.05 0.00 -1.51 0.00 0.00 37.83 35.54 1xau s LYS 50 CO 0.02 0.12 1.08 -1.58 -0.36 0.00 0.00 175.35 174.63 1xau s HIS 51 N 0.04 3.58 -0.87 4.03 5.65 -0.65 -1.73 115.29 125.35 1xau s HIS 51 Ca -0.00 1.54 0.15 0.00 0.25 0.00 0.00 55.06 57.00 1xau s HIS 51 Cb -0.06 -3.25 0.70 0.00 -1.18 0.00 0.00 32.58 28.79 1xau s HIS 51 CO -0.00 -0.57 1.59 0.27 -0.65 0.00 0.00 174.74 175.38 1xau n ASN 52 N 3.64 4.76 0.00 9.88 0.23 0.39 -4.65 115.26 129.51 1xau n ASN 52 Ca 0.06 -2.57 0.00 0.00 -0.53 0.00 0.00 54.58 51.55 1xau n ASN 52 Cb 0.48 -0.60 0.00 0.00 -2.08 0.00 0.00 39.78 37.59 1xau n ASN 52 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1xau n GLY 53 N 0.90 2.22 0.00 4.83 0.00 -1.26 -4.76 105.19 107.12 1xau n GLY 53 Ca 0.24 -0.31 0.00 0.00 0.00 0.00 0.00 46.02 45.95 1xau n GLY 53 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1xau n THR 54 N 0.00 0.00 -4.24 2.61 -2.24 -1.26 -5.12 114.28 104.03 1xau n THR 54 Ca 0.00 0.00 -0.14 0.00 -2.27 0.00 0.00 64.05 61.64 1xau n THR 54 Cb 0.00 -0.50 -0.10 0.00 -2.10 0.00 0.00 70.33 67.63 1xau n THR 54 CO 0.00 0.00 0.00 0.27 -0.57 0.00 0.00 175.07 174.77 1xau s ILE 55 N -1.75 0.11 -0.09 2.28 -4.36 -1.26 -5.14 121.20 110.99 1xau s ILE 55 Ca 0.00 -2.00 -0.20 0.00 -0.26 0.00 0.00 60.65 58.19 1xau s ILE 55 Cb 0.00 -2.52 -0.04 0.00 1.25 0.00 0.00 42.46 41.15 1xau s ILE 55 CO 0.00 0.00 0.54 0.26 0.24 0.00 0.00 174.94 175.98 1xau s TRP 56 N -3.98 3.55 0.12 1.37 0.52 -1.26 -0.46 118.94 118.80 1xau s TRP 56 Ca 0.39 1.01 0.06 0.00 0.02 0.00 0.00 56.10 57.58 1xau s TRP 56 Cb 0.06 -2.62 -0.04 0.00 -1.15 0.00 0.00 33.47 29.73 1xau s TRP 56 CO 0.14 0.17 -0.14 0.14 0.02 0.00 0.00 176.95 177.29 1xau s VAL 57 N 0.56 1.32 0.36 4.03 -7.23 -0.70 -4.94 120.40 113.79 1xau s VAL 57 Ca 0.29 -1.73 -0.28 0.00 -1.81 0.00 0.00 61.98 58.45 1xau s VAL 57 Cb -0.16 -1.55 -0.11 0.00 0.56 0.00 0.00 36.38 35.13 1xau s VAL 57 CO 0.13 -0.43 1.45 -2.84 -0.31 0.00 0.00 175.10 173.10 1xau s PRO 58 N -2.72 4.17 -0.06 4.82 0.02 -1.26 -0.66 135.00 139.31 1xau s PRO 58 Ca 0.09 2.48 -0.26 0.00 0.02 0.00 0.00 61.00 63.34 1xau s PRO 58 Cb -0.05 -3.00 -0.03 0.00 0.02 0.00 0.00 34.50 31.44 1xau s PRO 58 CO 0.03 -0.45 0.80 -1.17 -0.33 0.00 0.00 177.00 175.88 1xau s LEU 59 N -1.89 4.31 -0.06 -5.54 2.96 -0.48 -4.75 118.68 113.24 1xau s LEU 59 Ca 0.52 1.32 -0.26 0.00 -0.22 0.00 0.00 54.13 55.50 1xau s LEU 59 Cb -0.45 -3.25 -0.03 0.00 0.50 0.00 0.00 46.19 42.96 1xau s LEU 59 CO 0.59 -0.20 0.80 -0.70 -1.32 0.00 0.00 176.35 175.53 1xau s GLU 60 N 1.06 4.46 0.43 1.98 2.12 -1.26 -4.87 118.70 122.62 1xau s GLU 60 Ca 0.42 1.07 0.08 0.00 0.36 0.00 0.00 54.97 56.90 1xau s GLU 60 Cb -0.18 -3.46 0.01 0.00 0.26 0.00 0.00 34.13 30.76 1xau s GLU 60 CO 0.20 -0.01 0.58 0.14 -0.54 0.00 0.00 175.26 175.63 1xau s VAL 61 N 1.01 2.92 0.00 3.70 -7.23 -1.26 -5.00 120.40 114.55 1xau s VAL 61 Ca 0.42 -1.01 0.00 0.00 -1.81 0.00 0.00 61.98 59.58 1xau s VAL 61 Cb -0.19 -2.93 0.00 0.00 0.56 0.00 0.00 36.38 33.82 1xau s VAL 61 CO 0.21 0.00 0.00 0.61 -0.31 0.00 0.00 175.10 175.61 1xau n GLY 62 N -1.87 1.04 0.21 2.32 0.00 -0.36 -4.96 105.19 101.56 1xau n GLY 62 Ca 0.08 -0.40 0.14 0.00 0.00 0.00 0.00 46.02 45.85 1xau n GLY 62 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1xau h PRO 63 N 0.00 0.00 0.00 1.61 0.13 -1.99 -2.87 132.00 128.88 1xau h PRO 63 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.13 1xau h PRO 63 Cb 0.00 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.13 1xau h PRO 63 CO 0.00 0.00 -0.11 1.04 -0.23 0.00 0.00 178.00 178.70 1xau n GLN 64 N -2.51 1.12 -3.66 0.86 6.02 -1.26 -4.95 117.38 113.01 1xau n GLN 64 Ca -0.01 -2.04 -0.08 0.00 -0.01 0.00 0.00 57.00 54.86 1xau n GLN 64 Cb 0.09 -1.19 -0.09 0.00 1.02 0.00 0.00 30.24 30.07 1xau n GLN 64 CO 0.00 0.00 0.00 -1.17 -1.01 0.00 0.00 177.06 174.88 1xau s LEU 65 N -1.94 -0.66 0.26 1.08 2.96 -1.08 -1.16 118.68 118.14 1xau s LEU 65 Ca 0.20 1.04 -0.11 0.00 -0.22 0.00 0.00 54.13 55.04 1xau s LEU 65 Cb 0.18 1.43 -0.00 0.00 0.50 0.00 0.00 46.19 48.29 1xau s LEU 65 CO 0.02 -0.23 0.46 -0.72 -1.32 0.00 0.00 176.35 174.56 1xau s TYR 66 N 2.57 0.49 0.27 5.38 -0.85 -0.82 -1.22 117.35 123.17 1xau s TYR 66 Ca -0.02 -0.84 0.08 0.00 -0.52 0.00 0.00 57.07 55.77 1xau s TYR 66 Cb -0.12 0.12 -0.05 0.00 0.38 0.00 0.00 41.96 42.29 1xau s TYR 66 CO -0.13 -1.00 -0.11 0.95 -1.52 0.00 0.00 175.55 173.74 1xau s THR 67 N -3.88 1.90 0.24 -3.49 -4.23 -1.26 -0.37 115.64 104.56 1xau s THR 67 Ca 0.24 -2.21 -0.19 0.00 -1.18 0.00 0.00 61.69 58.35 1xau s THR 67 Cb -0.00 -2.34 0.02 0.00 1.34 0.00 0.00 72.50 71.52 1xau s THR 67 CO 0.10 -0.39 0.61 -0.94 -0.54 0.00 0.00 174.62 173.47 1xau s SER 68 N -3.44 -0.26 -0.08 3.99 1.04 -0.68 -4.98 113.70 109.30 1xau s SER 68 Ca 0.28 -0.59 0.02 0.00 0.48 0.00 0.00 55.95 56.15 1xau s SER 68 Cb 0.01 0.65 -0.02 0.00 0.10 0.00 0.00 66.02 66.76 1xau s SER 68 CO 0.12 -1.20 -0.14 0.26 0.98 0.00 0.00 173.24 173.25 1xau s TRP 69 N -3.91 2.74 -0.11 5.02 0.52 -1.26 -0.27 118.94 121.67 1xau s TRP 69 Ca 0.12 -0.34 0.02 0.00 0.02 0.00 0.00 56.10 55.91 1xau s TRP 69 Cb -0.03 -1.71 -0.01 0.00 -1.15 0.00 0.00 33.47 30.57 1xau s TRP 69 CO 0.03 0.04 -0.16 -1.21 0.02 0.00 0.00 176.95 175.67 1xau s GLU 70 N -0.33 3.13 0.00 4.98 2.02 0.47 -4.97 118.70 124.00 1xau s GLU 70 Ca 0.03 -0.74 0.08 0.00 0.02 0.00 0.00 54.97 54.36 1xau s GLU 70 Cb -0.13 -2.50 0.05 0.00 0.10 0.00 0.00 34.13 31.65 1xau s GLU 70 CO 0.02 0.29 0.70 0.39 0.02 0.00 0.00 175.26 176.67 1xau n GLU 71 N 3.29 0.65 -0.01 1.61 4.71 -1.26 -1.18 120.64 128.45 1xau n GLU 71 Ca -0.18 -0.85 0.00 0.00 -0.01 0.00 0.00 57.16 56.12 1xau n GLU 71 Cb 0.53 -1.11 0.00 0.00 -1.01 0.00 0.00 31.44 29.84 1xau n GLU 71 CO 0.00 0.00 0.00 0.27 0.09 0.00 0.00 177.13 177.49 1xau n ASN 72 N 0.25 1.51 -3.29 1.62 0.23 -1.26 -4.76 115.26 109.56 1xau n ASN 72 Ca 0.04 -1.01 -0.17 0.00 -0.53 0.00 0.00 54.58 52.92 1xau n ASN 72 Cb 0.19 -0.25 -0.06 0.00 -2.08 0.00 0.00 39.78 37.57 1xau n ASN 72 CO 0.00 0.00 0.00 -0.13 -0.93 0.00 0.00 177.26 176.20 1xau s ARG 73 N 0.52 1.85 0.07 -3.83 0.52 -1.26 -5.05 118.95 111.76 1xau s ARG 73 Ca 0.00 -1.87 -0.18 0.00 -0.52 0.00 0.00 55.73 53.16 1xau s ARG 73 Cb 0.00 0.39 -0.11 0.00 0.52 0.00 0.00 34.95 35.75 1xau s ARG 73 CO 0.00 -0.73 1.40 0.66 0.02 0.00 0.00 175.30 176.64 1xau h SER 74 N 2.12 0.55 -3.80 0.23 4.64 -1.97 -3.43 113.55 111.89 1xau h SER 74 Ca -0.27 -0.46 -0.68 0.00 -0.47 0.00 0.00 61.79 59.91 1xau h SER 74 Cb 1.24 -0.15 -0.23 0.00 -0.31 0.00 0.00 62.40 62.94 1xau h SER 74 CO 0.38 0.89 -0.75 -0.69 -0.87 0.00 0.00 176.83 175.79 1xau s VAL 75 N -4.40 3.23 0.66 0.95 1.01 -1.26 -5.10 120.40 115.49 1xau s VAL 75 Ca -0.13 -0.65 -0.17 0.00 0.00 0.00 0.00 61.98 61.03 1xau s VAL 75 Cb 0.07 -2.30 -0.00 0.00 0.00 0.00 0.00 36.38 34.15 1xau s VAL 75 CO 0.78 0.58 1.26 -2.84 0.00 0.00 0.00 175.10 174.88 1xau s PRO 76 N -0.51 2.50 -0.07 2.72 0.02 -1.25 -4.82 135.00 133.58 1xau s PRO 76 Ca 0.07 1.96 0.02 0.00 0.02 0.00 0.00 61.00 63.07 1xau s PRO 76 Cb -0.12 -1.85 0.02 0.00 0.02 0.00 0.00 34.50 32.57 1xau s PRO 76 CO 0.02 -1.61 -0.10 0.08 -0.33 0.00 0.00 177.00 175.06 1xau s VAL 77 N -1.56 0.99 -0.16 3.83 1.01 -0.33 -1.24 120.40 122.94 1xau s VAL 77 Ca 0.80 -0.38 -0.16 0.00 0.00 0.00 0.00 61.98 62.24 1xau s VAL 77 Cb -0.35 -0.94 -0.04 0.00 0.00 0.00 0.00 36.38 35.05 1xau s VAL 77 CO 0.40 0.33 0.40 0.12 0.00 0.00 0.00 175.10 176.35 1xau s PHE 78 N 0.85 3.45 0.03 5.22 5.36 -0.22 -0.39 117.98 132.28 1xau s PHE 78 Ca -0.11 0.72 0.09 0.00 -0.96 0.00 0.00 56.93 56.66 1xau s PHE 78 Cb -0.15 -2.48 -0.03 0.00 -0.34 0.00 0.00 43.02 40.02 1xau s PHE 78 CO 0.01 0.13 -0.25 0.08 -1.46 0.00 0.00 175.22 173.74 1xau s VAL 79 N 0.79 2.02 -0.20 3.12 1.01 0.63 0.08 120.40 127.86 1xau s VAL 79 Ca 0.21 -1.30 -0.04 0.00 0.00 0.00 0.00 61.98 60.85 1xau s VAL 79 Cb -0.14 -1.72 -0.02 0.00 0.00 0.00 0.00 36.38 34.49 1xau s VAL 79 CO 0.08 0.37 -0.02 -0.22 0.00 0.00 0.00 175.10 175.30 1xau s LEU 80 N -1.12 3.10 -0.18 3.92 2.96 -0.35 -1.68 118.68 125.33 1xau s LEU 80 Ca 0.11 -0.27 -0.03 0.00 -0.22 0.00 0.00 54.13 53.72 1xau s LEU 80 Cb -0.10 -1.78 -0.01 0.00 0.50 0.00 0.00 46.19 44.79 1xau s LEU 80 CO 0.02 0.04 -0.07 -1.00 -1.32 0.00 0.00 176.35 174.01 1xau s HIS 81 N 1.13 2.92 -0.25 5.38 3.76 0.50 -1.43 115.29 127.31 1xau s HIS 81 Ca 0.02 -0.71 -0.09 0.00 -0.15 0.00 0.00 55.06 54.12 1xau s HIS 81 Cb -0.14 -1.99 -0.04 0.00 1.11 0.00 0.00 32.58 31.51 1xau s HIS 81 CO 0.01 -0.33 0.13 -0.06 -0.85 0.00 0.00 174.74 173.63 1xau s PHE 82 N 0.88 3.22 -0.49 1.40 0.08 0.42 -1.94 117.98 121.54 1xau s PHE 82 Ca -0.02 0.01 0.04 0.00 0.12 0.00 0.00 56.93 57.09 1xau s PHE 82 Cb -0.15 -2.27 0.17 0.00 -0.57 0.00 0.00 43.02 40.21 1xau s PHE 82 CO 0.01 -0.09 0.38 0.21 -0.10 0.00 0.00 175.22 175.62 1xau s LYS 83 N 1.30 1.35 0.53 0.44 2.20 -0.31 -1.53 119.74 123.72 1xau s LYS 83 Ca 0.06 -2.45 0.08 0.00 -0.36 0.00 0.00 55.97 53.31 1xau s LYS 83 Cb -0.14 -2.00 0.08 0.00 -1.51 0.00 0.00 37.83 34.26 1xau s LYS 83 CO 0.06 -1.35 0.67 -0.35 -0.36 0.00 0.00 175.35 174.02 1xau n PRO 84 N 2.62 0.65 -2.98 4.03 -0.04 -1.26 -4.46 135.00 133.56 1xau n PRO 84 Ca 0.26 -2.96 -0.34 0.00 -0.04 0.00 0.00 63.50 60.42 1xau n PRO 84 Cb 0.44 -0.11 -0.06 0.00 -0.04 0.00 0.00 33.50 33.72 1xau n PRO 84 CO 0.00 0.00 0.00 -1.50 -0.04 0.00 0.00 175.50 173.96 1xau s ILE 85 N -2.38 4.49 0.29 0.52 2.07 -0.16 -4.89 121.20 121.14 1xau s ILE 85 Ca 0.51 1.34 0.07 0.00 -1.41 0.00 0.00 60.65 61.16 1xau s ILE 85 Cb -0.04 -3.75 -0.06 0.00 0.13 0.00 0.00 42.46 38.74 1xau s ILE 85 CO 0.32 -0.05 -0.07 -1.00 -1.91 0.00 0.00 174.94 172.24 1xau s HIS 86 N -1.84 2.03 0.32 3.50 3.76 -1.26 -0.82 115.29 120.98 1xau s HIS 86 Ca 0.52 -0.66 0.05 0.00 -0.15 0.00 0.00 55.06 54.83 1xau s HIS 86 Cb -0.13 -1.16 0.70 0.00 1.11 0.00 0.00 32.58 33.10 1xau s HIS 86 CO 0.18 0.33 1.85 -0.07 -0.85 0.00 0.00 174.74 176.19 1xau h LEU 87 N 2.23 0.78 -0.67 0.89 3.38 -1.94 0.23 115.31 120.22 1xau h LEU 87 Ca -0.40 0.05 0.00 0.00 0.09 0.00 0.00 57.88 57.61 1xau h LEU 87 Cb 1.24 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 41.88 1xau h LEU 87 CO 0.68 0.40 0.00 -1.54 0.09 0.00 0.00 178.44 178.07 1xau n SER 88 N -4.59 0.36 0.00 -0.43 3.41 -1.26 -1.83 113.62 109.28 1xau n SER 88 Ca 0.18 0.63 0.14 0.00 -0.26 0.00 0.00 58.87 59.57 1xau n SER 88 Cb 0.42 -0.69 0.70 0.00 -0.26 0.00 0.00 64.21 64.38 1xau n SER 88 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 1xau n ASP 89 N -1.95 0.00 -4.65 4.04 8.00 0.07 -4.88 116.55 117.18 1xau n ASP 89 Ca 0.01 0.11 -0.43 0.00 0.71 0.00 0.00 54.79 55.19 1xau n ASP 89 Cb 0.10 -0.37 -0.01 0.00 -0.02 0.00 0.00 41.12 40.82 1xau n ASP 89 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 1xau n ASN 90 N -1.37 2.09 0.00 -2.24 5.15 -0.76 -4.87 115.26 113.26 1xau n ASN 90 Ca 0.11 1.17 0.00 0.00 -0.60 0.00 0.00 54.58 55.26 1xau n ASN 90 Cb 0.28 -1.41 0.00 0.00 -0.53 0.00 0.00 39.78 38.12 1xau n ASN 90 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1xau n GLY 91 N 0.97 -0.27 3.44 8.20 0.00 -0.57 -4.99 105.19 111.96 1xau n GLY 91 Ca 0.07 -1.60 -0.33 0.00 0.00 0.00 0.00 46.02 44.15 1xau n GLY 91 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1xau s SER 92 N -3.18 4.23 0.17 1.61 0.01 -1.26 -0.29 113.70 114.99 1xau s SER 92 Ca 0.00 -0.23 0.09 0.00 1.31 0.00 0.00 55.95 57.12 1xau s SER 92 Cb 0.00 -1.46 -0.04 0.00 0.21 0.00 0.00 66.02 64.73 1xau s SER 92 CO 0.00 0.22 -0.20 -0.31 0.41 0.00 0.00 173.24 173.36 1xau s TYR 93 N 0.03 1.92 0.20 2.43 2.02 0.13 -1.63 117.35 122.46 1xau s TYR 93 Ca -0.03 -0.44 -0.13 0.00 -0.37 0.00 0.00 57.07 56.09 1xau s TYR 93 Cb -0.14 -0.96 0.01 0.00 -0.40 0.00 0.00 41.96 40.47 1xau s TYR 93 CO 0.04 0.37 0.44 -1.54 -1.57 0.00 0.00 175.55 173.28 1xau s SER 94 N -2.65 -0.11 0.19 2.29 1.04 -0.61 -1.00 113.70 112.85 1xau s SER 94 Ca 0.17 -0.74 0.11 0.00 0.48 0.00 0.00 55.95 55.97 1xau s SER 94 Cb -0.06 0.54 -0.04 0.00 0.10 0.00 0.00 66.02 66.55 1xau s SER 94 CO 0.07 -1.03 -0.23 0.00 0.98 0.00 0.00 173.24 173.03 1xau s SER 96 N -2.67 -0.07 -0.05 0.00 1.04 -0.44 -2.41 113.70 109.11 1xau s SER 96 Ca 0.20 -0.72 -0.20 0.00 0.48 0.00 0.00 55.95 55.71 1xau s SER 96 Cb -0.08 0.49 0.04 0.00 0.10 0.00 0.00 66.02 66.57 1xau s SER 96 CO 0.09 -0.95 0.46 0.28 0.98 0.00 0.00 173.24 174.10 1xau s THR 97 N -3.93 0.03 -0.38 2.02 -1.32 -0.36 -0.85 115.64 110.85 1xau s THR 97 Ca 0.14 -0.24 -0.08 0.00 -1.21 0.00 0.00 61.69 60.29 1xau s THR 97 Cb 0.02 -0.75 0.06 0.00 -1.51 0.00 0.00 72.50 70.32 1xau s THR 97 CO -0.01 -0.13 0.19 0.20 -2.21 0.00 0.00 174.62 172.65 1xau s ASN 98 N -1.01 5.52 -0.06 8.08 0.01 -1.26 -0.13 114.94 126.09 1xau s ASN 98 Ca -0.10 -1.30 -0.01 0.00 -0.71 0.00 0.00 52.86 50.74 1xau s ASN 98 Cb -0.03 -1.94 0.03 0.00 0.41 0.00 0.00 41.25 39.71 1xau s ASN 98 CO 0.05 -0.43 -0.01 0.12 -1.51 0.00 0.00 177.10 175.32 1xau s PHE 99 N 1.43 0.65 0.00 2.20 5.36 -0.75 -4.77 117.98 122.10 1xau s PHE 99 Ca 0.01 -0.16 0.00 0.00 -0.96 0.00 0.00 56.93 55.82 1xau s PHE 99 Cb -0.21 -0.73 0.00 0.00 -0.34 0.00 0.00 43.02 41.74 1xau s PHE 99 CO 0.03 -0.27 0.00 -1.71 -1.46 0.00 0.00 175.22 171.81 1xau n ASN 100 N 4.76 0.00 -0.98 6.13 5.15 -1.26 -3.56 115.26 125.50 1xau n ASN 100 Ca -0.14 0.00 0.09 0.00 -0.60 0.00 0.00 54.58 53.94 1xau n ASN 100 Cb 0.50 0.00 0.21 0.00 -0.53 0.00 0.00 39.78 39.96 1xau n ASN 100 CO 0.00 0.00 0.00 -1.20 1.40 0.00 0.00 177.26 177.46 1xau n SER 101 N 5.69 3.27 -4.25 1.20 7.64 -1.26 -5.01 113.62 120.90 1xau n SER 101 Ca 0.00 -1.94 -0.18 0.00 1.01 0.00 0.00 58.87 57.76 1xau n SER 101 Cb 0.00 -0.28 -0.10 0.00 -1.01 0.00 0.00 64.21 62.82 1xau n SER 101 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1xau s GLN 102 N -1.16 1.53 -0.16 1.43 0.00 -1.23 -5.13 119.66 114.94 1xau s GLN 102 Ca 0.34 -1.85 -0.15 0.00 -0.00 0.00 0.00 55.36 53.69 1xau s GLN 102 Cb 0.19 -0.34 -0.04 0.00 0.00 0.00 0.00 33.01 32.81 1xau s GLN 102 CO 0.25 -0.33 0.36 0.08 0.00 0.00 0.00 175.29 175.66 1xau s VAL 103 N -3.61 5.25 -0.07 3.63 1.01 -1.26 -1.81 120.40 123.54 1xau s VAL 103 Ca 0.36 0.69 0.03 0.00 0.00 0.00 0.00 61.98 63.06 1xau s VAL 103 Cb 0.07 -3.70 -0.02 0.00 0.00 0.00 0.00 36.38 32.73 1xau s VAL 103 CO 0.15 0.34 -0.15 -0.63 0.00 0.00 0.00 175.10 174.80 1xau s ILE 104 N 0.73 2.93 0.39 2.22 1.01 0.81 -4.97 121.20 124.32 1xau s ILE 104 Ca 0.19 -0.75 0.04 0.00 0.00 0.00 0.00 60.65 60.14 1xau s ILE 104 Cb -0.14 -2.16 -0.06 0.00 0.01 0.00 0.00 42.46 40.11 1xau s ILE 104 CO 0.06 0.57 0.04 0.20 0.00 0.00 0.00 174.94 175.82 1xau s ASN 105 N -0.34 3.15 0.39 3.58 -0.87 -1.26 -1.22 114.94 118.37 1xau s ASN 105 Ca 0.03 -1.46 0.04 0.00 -1.57 0.00 0.00 52.86 49.90 1xau s ASN 105 Cb -0.13 -0.02 -0.04 0.00 -0.02 0.00 0.00 41.25 41.05 1xau s ASN 105 CO 0.02 -0.64 0.07 -0.94 -2.57 0.00 0.00 177.10 173.05 1xau s SER 106 N -3.63 2.89 0.81 -1.22 1.04 -1.01 -4.52 113.70 108.06 1xau s SER 106 Ca 0.30 -1.53 -0.12 0.00 0.48 0.00 0.00 55.95 55.09 1xau s SER 106 Cb 0.07 0.20 0.08 0.00 0.10 0.00 0.00 66.02 66.47 1xau s SER 106 CO 0.14 -0.75 1.12 -1.00 0.98 0.00 0.00 173.24 173.73 1xau s HIS 107 N -3.16 2.84 0.25 5.02 3.76 -1.26 -4.76 115.29 117.99 1xau s HIS 107 Ca 0.27 1.02 -0.00 0.00 -0.15 0.00 0.00 55.06 56.20 1xau s HIS 107 Cb 0.06 -3.22 -0.04 0.00 1.11 0.00 0.00 32.58 30.48 1xau s HIS 107 CO 0.14 -1.83 0.45 -1.54 -0.85 0.00 0.00 174.74 171.10 1xau s SER 108 N -4.08 6.36 -0.10 1.40 1.04 -1.26 -4.60 113.70 112.46 1xau s SER 108 Ca 0.61 0.40 0.04 0.00 0.48 0.00 0.00 55.95 57.48 1xau s SER 108 Cb -0.14 -2.01 -0.00 0.00 0.10 0.00 0.00 66.02 63.97 1xau s SER 108 CO 0.53 -0.13 -0.23 0.54 0.98 0.00 0.00 173.24 174.93 1xau s VAL 109 N -2.03 2.19 -0.19 5.02 0.11 -0.17 -3.60 120.40 121.72 1xau s VAL 109 Ca 0.39 -0.98 -0.08 0.00 -2.93 0.00 0.00 61.98 58.38 1xau s VAL 109 Cb -0.10 -1.84 -0.04 0.00 -1.53 0.00 0.00 36.38 32.87 1xau s VAL 109 CO 0.31 0.56 0.07 -0.89 -3.33 0.00 0.00 175.10 171.81 1xau s THR 110 N 0.27 4.78 -0.11 5.04 2.01 -0.67 -0.69 115.64 126.27 1xau s THR 110 Ca -0.16 -0.04 -0.01 0.00 0.31 0.00 0.00 61.69 61.80 1xau s THR 110 Cb -0.17 -3.16 -0.02 0.00 0.01 0.00 0.00 72.50 69.15 1xau s THR 110 CO 0.08 0.45 -0.09 -0.63 -0.69 0.00 0.00 174.62 173.74 1xau s ILE 111 N 0.48 3.44 -0.16 1.82 -1.09 0.61 -1.06 121.20 125.25 1xau s ILE 111 Ca 0.03 -0.54 0.00 0.00 -2.23 0.00 0.00 60.65 57.92 1xau s ILE 111 Cb -0.13 -2.45 0.00 0.00 -1.58 0.00 0.00 42.46 38.31 1xau s ILE 111 CO 0.01 0.54 -0.16 -2.28 -1.23 0.00 0.00 174.94 171.82 1xau s HIS 112 N -0.03 2.77 -0.22 3.97 5.65 -0.36 -1.51 115.29 125.56 1xau s HIS 112 Ca -0.01 -1.11 -0.06 0.00 0.25 0.00 0.00 55.06 54.13 1xau s HIS 112 Cb -0.14 -1.89 -0.03 0.00 -1.18 0.00 0.00 32.58 29.35 1xau s HIS 112 CO 0.03 -0.51 0.04 0.08 -0.65 0.00 0.00 174.74 173.74 1xau s VAL 113 N 0.86 4.25 -2.90 0.89 1.01 -1.26 -1.47 120.40 121.78 1xau s VAL 113 Ca -0.05 -0.20 0.25 0.00 0.00 0.00 0.00 61.98 61.98 1xau s VAL 113 Cb -0.15 -2.95 0.26 0.00 0.00 0.00 0.00 36.38 33.54 1xau s VAL 113 CO -0.01 0.39 1.35 0.54 0.00 0.00 0.00 175.10 177.37