#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qrn s ILE 1 N 0.00 4.66 -0.10 3.17 -1.09 -1.26 -5.07 121.20 121.51 1qrn s ILE 1 Ca 0.00 1.18 -0.04 0.00 -2.23 0.00 0.00 60.65 59.56 1qrn s ILE 1 Cb 0.00 -3.85 0.05 0.00 -1.58 0.00 0.00 42.46 37.08 1qrn s ILE 1 CO 0.00 0.31 0.17 -1.10 -1.23 0.00 0.00 174.94 173.09 1qrn s GLN 2 N -1.75 0.05 -0.04 2.79 -0.21 -1.26 -4.36 119.66 114.89 1qrn s GLN 2 Ca 0.38 0.53 0.07 0.00 0.02 0.00 0.00 55.36 56.37 1qrn s GLN 2 Cb -0.17 -0.37 -0.02 0.00 1.00 0.00 0.00 33.01 33.45 1qrn s GLN 2 CO 0.21 -0.34 -0.24 1.03 -2.12 0.00 0.00 175.29 173.82 1qrn s ARG 3 N 2.30 2.31 0.02 2.91 0.52 0.73 -4.93 118.95 122.81 1qrn s ARG 3 Ca 0.03 -0.90 -0.26 0.00 -0.52 0.00 0.00 55.73 54.09 1qrn s ARG 3 Cb -0.12 -2.12 -0.05 0.00 0.52 0.00 0.00 34.95 33.18 1qrn s ARG 3 CO -0.06 0.50 0.80 0.99 0.02 0.00 0.00 175.30 177.55 1qrn s THR 4 N -0.46 4.81 0.36 0.02 2.01 -1.26 -2.70 115.64 118.40 1qrn s THR 4 Ca 0.05 1.69 -0.28 0.00 0.31 0.00 0.00 61.69 63.47 1qrn s THR 4 Cb -0.11 -4.15 -0.11 0.00 0.01 0.00 0.00 72.50 68.14 1qrn s THR 4 CO 0.01 0.30 1.39 -2.16 -0.69 0.00 0.00 174.62 173.47 1qrn s PRO 5 N 0.31 4.23 -0.26 4.92 0.04 -1.26 -4.46 135.00 138.52 1qrn s PRO 5 Ca 0.41 2.39 -0.12 0.00 0.04 0.00 0.00 61.00 63.72 1qrn s PRO 5 Cb -0.20 -3.01 -0.05 0.00 0.04 0.00 0.00 34.50 31.28 1qrn s PRO 5 CO 0.23 -0.36 0.21 0.15 0.04 0.00 0.00 177.00 177.27 1qrn s LYS 6 N -1.95 4.02 -0.22 4.56 1.02 0.10 -4.89 119.74 122.38 1qrn s LYS 6 Ca 0.51 -0.22 -0.07 0.00 0.02 0.00 0.00 55.97 56.20 1qrn s LYS 6 Cb -0.43 -3.60 -0.03 0.00 -0.52 0.00 0.00 37.83 33.25 1qrn s LYS 6 CO 0.58 -0.08 0.06 0.42 -0.92 0.00 0.00 175.35 175.41 1qrn s ILE 7 N 1.47 4.42 -0.13 2.17 1.01 -1.26 -1.33 121.20 127.55 1qrn s ILE 7 Ca 0.09 -0.14 -0.00 0.00 0.00 0.00 0.00 60.65 60.59 1qrn s ILE 7 Cb -0.15 -3.04 0.03 0.00 0.01 0.00 0.00 42.46 39.32 1qrn s ILE 7 CO 0.08 0.38 -0.07 -1.10 0.00 0.00 0.00 174.94 174.23 1qrn s GLN 8 N 1.16 1.57 -0.23 2.79 -0.21 -0.89 -5.00 119.66 118.84 1qrn s GLN 8 Ca 0.04 -0.37 -0.03 0.00 0.02 0.00 0.00 55.36 55.02 1qrn s GLN 8 Cb -0.14 -1.77 0.01 0.00 1.00 0.00 0.00 33.01 32.10 1qrn s GLN 8 CO 0.03 -0.32 -0.05 0.54 -2.12 0.00 0.00 175.29 173.37 1qrn s VAL 9 N 1.66 3.15 0.20 1.09 0.11 -1.26 -0.40 120.40 124.96 1qrn s VAL 9 Ca 0.04 -0.74 0.00 0.00 -2.93 0.00 0.00 61.98 58.35 1qrn s VAL 9 Cb -0.13 -2.51 0.00 0.00 -1.53 0.00 0.00 36.38 32.21 1qrn s VAL 9 CO -0.08 0.32 0.26 0.00 -3.33 0.00 0.00 175.10 172.26 1qrn n TYR 10 N 4.75 -0.91 -4.32 1.54 4.11 -0.16 -4.46 117.16 117.70 1qrn n TYR 10 Ca -0.17 -1.42 -0.27 0.00 -0.00 0.00 0.00 57.90 56.03 1qrn n TYR 10 Cb 0.49 0.29 -0.10 0.00 -0.00 0.00 0.00 39.34 40.02 1qrn n TYR 10 CO 0.00 0.00 0.00 -1.54 -0.00 0.00 0.00 176.86 175.32 1qrn s SER 11 N -2.28 3.97 0.19 9.48 1.04 -1.26 0.15 113.70 124.98 1qrn s SER 11 Ca 0.18 -0.64 -0.11 0.00 0.48 0.00 0.00 55.95 55.86 1qrn s SER 11 Cb -0.00 -0.57 0.10 0.00 0.10 0.00 0.00 66.02 65.65 1qrn s SER 11 CO 0.13 0.13 1.76 -0.09 0.98 0.00 0.00 173.24 176.14 1qrn h ARG 12 N 3.18 0.97 -5.89 4.02 2.43 -0.80 -3.45 114.38 114.84 1qrn h ARG 12 Ca -0.47 -0.16 -0.52 0.00 -0.81 0.00 0.00 59.98 58.01 1qrn h ARG 12 Cb 1.20 -0.16 -0.15 0.00 -0.42 0.00 0.00 29.97 30.43 1qrn h ARG 12 CO 0.51 0.79 -0.76 -1.01 -1.51 0.00 0.00 179.97 177.99 1qrn s HIS 13 N -5.62 1.93 0.13 2.20 3.76 -1.26 -5.04 115.29 111.39 1qrn s HIS 13 Ca -0.13 -0.47 -0.35 0.00 -0.15 0.00 0.00 55.06 53.96 1qrn s HIS 13 Cb 0.14 -0.89 -0.15 0.00 1.11 0.00 0.00 32.58 32.78 1qrn s HIS 13 CO 0.80 0.46 1.44 -2.30 -0.85 0.00 0.00 174.74 174.29 1qrn n PRO 14 N -0.26 1.62 -2.26 8.40 -0.02 -1.26 -4.86 135.00 136.35 1qrn n PRO 14 Ca -0.09 0.58 -0.42 0.00 -2.02 0.00 0.00 63.50 61.56 1qrn n PRO 14 Cb 0.59 -2.27 -0.03 0.00 -0.02 0.00 0.00 33.50 31.77 1qrn n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1qrn s ALA 15 N 0.60 3.52 -0.19 3.55 0.00 -1.26 -5.00 121.76 122.98 1qrn s ALA 15 Ca 0.81 1.02 -0.03 0.00 0.00 0.00 0.00 51.96 53.76 1qrn s ALA 15 Cb -0.82 -3.50 0.06 0.00 0.00 0.00 0.00 23.12 18.86 1qrn s ALA 15 CO 0.43 -0.55 0.05 -1.21 0.00 0.00 0.00 175.76 174.48 1qrn s GLU 16 N 1.07 0.54 0.27 0.00 2.02 -1.26 -5.12 118.70 116.22 1qrn s GLU 16 Ca 0.62 -0.34 -0.28 0.00 0.02 0.00 0.00 54.97 54.99 1qrn s GLU 16 Cb -0.34 -2.03 -0.15 0.00 0.10 0.00 0.00 34.13 31.71 1qrn s GLU 16 CO 0.30 -0.64 0.93 0.09 0.02 0.00 0.00 175.26 175.96 1qrn n ASN 17 N 5.10 0.86 0.00 -0.19 4.13 -1.26 -1.24 115.26 122.65 1qrn n ASN 17 Ca -0.08 1.17 0.00 0.00 1.68 0.00 0.00 54.58 57.34 1qrn n ASN 17 Cb 0.48 -1.23 0.00 0.00 -1.54 0.00 0.00 39.78 37.49 1qrn n ASN 17 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1qrn n GLY 18 N 1.40 2.86 3.47 7.41 0.00 -0.60 -4.99 105.19 114.73 1qrn n GLY 18 Ca 0.11 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.76 1qrn n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1qrn s LYS 19 N -0.19 3.63 0.26 1.61 1.02 -0.37 -5.01 119.74 120.70 1qrn s LYS 19 Ca 0.00 -0.50 -0.28 0.00 0.02 0.00 0.00 55.97 55.21 1qrn s LYS 19 Cb 0.00 -3.42 -0.15 0.00 -0.52 0.00 0.00 37.83 33.74 1qrn s LYS 19 CO 0.00 -0.23 0.85 0.45 -0.92 0.00 0.00 175.35 175.49 1qrn n SER 20 N 4.96 0.46 -1.56 2.83 2.88 -1.26 -4.54 113.62 117.38 1qrn n SER 20 Ca -0.15 1.16 -0.04 0.00 -1.33 0.00 0.00 58.87 58.51 1qrn n SER 20 Cb 0.51 -1.18 -0.00 0.00 -0.75 0.00 0.00 64.21 62.79 1qrn n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 1qrn n ASN 21 N 1.46 -0.52 -4.09 -3.46 2.85 0.92 -4.98 115.26 107.45 1qrn n ASN 21 Ca 0.12 -1.51 -0.27 0.00 -0.11 0.00 0.00 54.58 52.81 1qrn n ASN 21 Cb 0.30 0.92 -0.17 0.00 1.24 0.00 0.00 39.78 42.07 1qrn n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1qrn s PHE 22 N -5.61 1.76 -0.18 1.20 0.40 -1.26 -0.43 117.98 113.86 1qrn s PHE 22 Ca 0.07 -0.65 -0.11 0.00 -0.60 0.00 0.00 56.93 55.64 1qrn s PHE 22 Cb -0.01 -1.23 -0.05 0.00 0.51 0.00 0.00 43.02 42.24 1qrn s PHE 22 CO 0.05 -0.29 0.17 -1.17 0.70 0.00 0.00 175.22 174.68 1qrn s LEU 23 N 0.50 4.24 0.12 -0.37 2.96 0.25 -0.01 118.68 126.36 1qrn s LEU 23 Ca -0.14 0.33 0.10 0.00 -0.22 0.00 0.00 54.13 54.20 1qrn s LEU 23 Cb -0.16 -2.16 -0.04 0.00 0.50 0.00 0.00 46.19 44.33 1qrn s LEU 23 CO 0.05 0.19 -0.25 0.20 -1.32 0.00 0.00 176.35 175.21 1qrn s ASN 24 N 0.20 3.12 -0.14 3.68 -0.87 0.40 -1.82 114.94 119.50 1qrn s ASN 24 Ca 0.11 -0.72 -0.03 0.00 -1.57 0.00 0.00 52.86 50.65 1qrn s ASN 24 Cb -0.12 -0.21 0.05 0.00 -0.02 0.00 0.00 41.25 40.96 1qrn s ASN 24 CO 0.00 0.16 0.05 0.00 -2.57 0.00 0.00 177.10 174.74 1qrn s TYR 26 N 2.02 3.20 -0.21 0.00 5.04 0.47 -0.87 117.35 127.00 1qrn s TYR 26 Ca 0.02 -1.50 -0.10 0.00 -2.44 0.00 0.00 57.07 53.05 1qrn s TYR 26 Cb -0.15 -2.17 -0.05 0.00 0.35 0.00 0.00 41.96 39.94 1qrn s TYR 26 CO -0.07 -0.72 0.13 0.14 -1.34 0.00 0.00 175.55 173.68 1qrn s VAL 27 N 1.36 5.31 0.21 3.14 -7.23 -0.77 -2.10 120.40 120.31 1qrn s VAL 27 Ca -0.02 0.15 -0.04 0.00 -1.81 0.00 0.00 61.98 60.27 1qrn s VAL 27 Cb -0.19 -3.43 -0.03 0.00 0.56 0.00 0.00 36.38 33.29 1qrn s VAL 27 CO 0.00 0.42 0.21 -0.94 -0.31 0.00 0.00 175.10 174.48 1qrn s SER 28 N 0.55 0.10 -1.91 4.85 1.04 -0.44 -0.81 113.70 117.08 1qrn s SER 28 Ca 0.07 -1.27 0.00 0.00 0.48 0.00 0.00 55.95 55.23 1qrn s SER 28 Cb -0.12 0.42 0.00 0.00 0.10 0.00 0.00 66.02 66.43 1qrn s SER 28 CO -0.00 -0.91 0.00 0.61 0.98 0.00 0.00 173.24 173.92 1qrn n GLY 29 N -0.29 1.08 3.95 7.32 0.00 -0.62 0.03 105.19 116.65 1qrn n GLY 29 Ca 0.01 -0.09 -0.19 0.00 0.00 0.00 0.00 46.02 45.75 1qrn n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1qrn s PHE 30 N -2.80 2.80 -0.30 1.61 -0.71 -1.15 -4.38 117.98 113.05 1qrn s PHE 30 Ca 0.00 -0.42 -0.23 0.00 -1.04 0.00 0.00 56.93 55.24 1qrn s PHE 30 Cb 0.00 -2.24 0.19 0.00 -1.21 0.00 0.00 43.02 39.76 1qrn s PHE 30 CO 0.00 -0.24 1.38 -1.58 -1.34 0.00 0.00 175.22 173.44 1qrn s HIS 31 N -2.38 -0.09 1.33 3.49 2.46 -1.10 -0.82 115.29 118.19 1qrn s HIS 31 Ca 0.51 0.20 -0.22 0.00 0.47 0.00 0.00 55.06 56.02 1qrn s HIS 31 Cb -0.07 0.39 0.34 0.00 -0.13 0.00 0.00 32.58 33.11 1qrn s HIS 31 CO 0.31 -0.04 1.04 -1.25 -2.47 0.00 0.00 174.74 172.32 1qrn s PRO 32 N 0.25 -2.26 0.24 2.88 0.04 -1.26 -0.19 135.00 134.70 1qrn s PRO 32 Ca 0.04 -0.11 -0.04 0.00 0.04 0.00 0.00 61.00 60.93 1qrn s PRO 32 Cb -0.04 -1.48 0.26 0.00 0.04 0.00 0.00 34.50 33.28 1qrn s PRO 32 CO -0.14 -4.38 1.72 0.66 0.04 0.00 0.00 177.00 174.89 1qrn h SER 33 N -3.06 0.81 -1.82 6.66 4.64 -1.99 -3.44 113.55 115.35 1qrn h SER 33 Ca -0.42 -0.22 -0.66 0.00 -0.47 0.00 0.00 61.79 60.02 1qrn h SER 33 Cb 1.31 -0.22 0.01 0.00 -0.31 0.00 0.00 62.40 63.19 1qrn h SER 33 CO 0.27 0.90 1.05 0.47 -0.87 0.00 0.00 176.83 178.65 1qrn n ASP 34 N -4.19 3.04 -3.69 4.97 10.43 -1.26 -4.94 116.55 120.91 1qrn n ASP 34 Ca 0.02 0.98 -0.14 0.00 2.57 0.00 0.00 54.79 58.22 1qrn n ASP 34 Cb 0.33 -1.29 -0.09 0.00 1.84 0.00 0.00 41.12 41.92 1qrn n ASP 34 CO 0.00 0.00 0.00 -0.51 -1.07 0.00 0.00 177.20 175.62 1qrn s ILE 35 N 4.10 0.01 -0.20 0.53 2.07 -1.26 -4.70 121.20 121.76 1qrn s ILE 35 Ca 0.96 -0.06 -0.00 0.00 -1.41 0.00 0.00 60.65 60.13 1qrn s ILE 35 Cb -0.83 -0.72 0.01 0.00 0.13 0.00 0.00 42.46 41.06 1qrn s ILE 35 CO 0.56 -0.03 -0.15 -0.70 -1.91 0.00 0.00 174.94 172.71 1qrn s GLU 36 N -0.08 3.07 -0.12 3.50 2.12 -0.64 -4.97 118.70 121.58 1qrn s GLU 36 Ca -0.03 -0.79 0.02 0.00 0.36 0.00 0.00 54.97 54.53 1qrn s GLU 36 Cb -0.03 -2.71 0.01 0.00 0.26 0.00 0.00 34.13 31.65 1qrn s GLU 36 CO 0.02 -0.22 -0.19 0.08 -0.54 0.00 0.00 175.26 174.41 1qrn s VAL 37 N 1.34 1.81 -0.01 3.70 1.01 -1.26 -0.80 120.40 126.19 1qrn s VAL 37 Ca 0.05 -0.83 0.04 0.00 0.00 0.00 0.00 61.98 61.23 1qrn s VAL 37 Cb -0.14 -1.62 -0.01 0.00 0.00 0.00 0.00 36.38 34.62 1qrn s VAL 37 CO -0.10 0.50 -0.12 -1.81 0.00 0.00 0.00 175.10 173.58 1qrn s ASP 38 N 0.84 1.39 -0.14 3.32 1.01 -0.20 -4.98 116.67 117.91 1qrn s ASP 38 Ca -0.08 -0.21 -0.12 0.00 0.71 0.00 0.00 52.55 52.85 1qrn s ASP 38 Cb -0.15 -0.17 -0.05 0.00 1.01 0.00 0.00 42.92 43.56 1qrn s ASP 38 CO -0.01 0.14 0.24 -0.76 0.21 0.00 0.00 175.17 174.99 1qrn s LEU 39 N -0.26 4.29 0.08 1.23 1.43 -1.26 -0.18 118.68 124.02 1qrn s LEU 39 Ca 0.04 0.49 0.06 0.00 -1.03 0.00 0.00 54.13 53.69 1qrn s LEU 39 Cb -0.05 -2.27 -0.04 0.00 0.03 0.00 0.00 46.19 43.86 1qrn s LEU 39 CO -0.00 0.20 -0.08 -0.76 0.23 0.00 0.00 176.35 175.94 1qrn s LEU 40 N -0.01 3.11 -0.19 1.79 1.43 0.21 -0.86 118.68 124.15 1qrn s LEU 40 Ca 0.15 -0.31 -0.03 0.00 -1.03 0.00 0.00 54.13 52.92 1qrn s LEU 40 Cb -0.13 -1.87 0.06 0.00 0.03 0.00 0.00 46.19 44.28 1qrn s LEU 40 CO 0.04 0.20 0.03 -0.75 0.23 0.00 0.00 176.35 176.09 1qrn s LYS 41 N -2.04 0.72 -1.46 1.70 2.20 -0.72 -1.75 119.74 118.39 1qrn s LYS 41 Ca 0.21 -0.44 -0.11 0.00 -0.36 0.00 0.00 55.97 55.26 1qrn s LYS 41 Cb -0.11 -2.11 0.06 0.00 -1.51 0.00 0.00 37.83 34.16 1qrn s LYS 41 CO 0.13 -0.63 1.03 0.09 -0.36 0.00 0.00 175.35 175.61 1qrn n ASN 42 N 5.03 -5.01 -0.19 1.43 3.02 0.28 -1.52 115.26 118.29 1qrn n ASN 42 Ca -0.09 -0.71 -0.03 0.00 -0.03 0.00 0.00 54.58 53.72 1qrn n ASN 42 Cb 0.47 -4.25 -0.01 0.00 -0.61 0.00 0.00 39.78 35.37 1qrn n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1qrn n GLY 43 N -1.77 0.55 3.38 7.41 0.00 -1.26 -5.03 105.19 108.47 1qrn n GLY 43 Ca 0.01 -0.29 -0.32 0.00 0.00 0.00 0.00 46.02 45.41 1qrn n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1qrn s GLU 44 N -1.37 2.83 0.24 1.61 2.56 -0.58 -5.07 118.70 118.91 1qrn s GLU 44 Ca 0.00 -0.75 -0.31 0.00 0.00 0.00 0.00 54.97 53.91 1qrn s GLU 44 Cb 0.00 -2.41 -0.14 0.00 2.00 0.00 0.00 34.13 33.58 1qrn s GLU 44 CO 0.00 0.41 1.24 0.54 -0.56 0.00 0.00 175.26 176.89 1qrn n ARG 45 N 2.91 1.62 -3.69 4.30 1.74 -1.26 -1.76 116.66 120.53 1qrn n ARG 45 Ca -0.18 0.58 -0.37 0.00 -0.77 0.00 0.00 57.85 57.11 1qrn n ARG 45 Cb 0.52 -2.12 -0.11 0.00 -1.02 0.00 0.00 32.46 29.73 1qrn n ARG 45 CO 0.00 0.00 0.00 0.42 -1.52 0.00 0.00 177.63 176.53 1qrn s ILE 46 N -0.40 4.91 -0.07 0.55 1.01 -0.04 -4.86 121.20 122.30 1qrn s ILE 46 Ca 0.67 0.03 -0.21 0.00 0.00 0.00 0.00 60.65 61.14 1qrn s ILE 46 Cb -0.72 -3.31 -0.17 0.00 0.01 0.00 0.00 42.46 38.27 1qrn s ILE 46 CO 0.54 0.31 0.80 -0.33 0.00 0.00 0.00 174.94 176.26 1qrn h GLU 47 N 8.12 -0.12 -4.79 2.79 5.08 -1.93 -3.39 114.58 120.35 1qrn h GLU 47 Ca -0.37 0.01 -0.62 0.00 -1.00 0.00 0.00 59.36 57.38 1qrn h GLU 47 Cb 1.18 0.03 -0.02 0.00 0.50 0.00 0.00 28.75 30.44 1qrn h GLU 47 CO 0.58 0.41 2.32 1.63 -1.00 0.00 0.00 179.01 182.95 1qrn n LYS 48 N -4.83 2.27 -4.65 2.33 5.02 -1.26 -4.86 118.16 112.19 1qrn n LYS 48 Ca -0.08 -2.48 -0.33 0.00 -2.02 0.00 0.00 58.31 53.41 1qrn n LYS 48 Cb 0.29 -3.29 -0.16 0.00 -0.02 0.00 0.00 35.03 31.84 1qrn n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1qrn s VAL 49 N 5.39 2.37 0.14 -0.18 1.01 -1.26 -4.59 120.40 123.28 1qrn s VAL 49 Ca 0.56 -0.88 0.02 0.00 0.00 0.00 0.00 61.98 61.68 1qrn s VAL 49 Cb 0.10 -1.97 -0.04 0.00 0.00 0.00 0.00 36.38 34.47 1qrn s VAL 49 CO 0.05 0.53 0.29 -1.61 0.00 0.00 0.00 175.10 174.36 1qrn s GLU 50 N 0.76 3.45 0.02 2.72 2.02 -0.05 -4.91 118.70 122.71 1qrn s GLU 50 Ca -0.07 -0.55 0.01 0.00 0.02 0.00 0.00 54.97 54.38 1qrn s GLU 50 Cb -0.16 -2.96 -0.02 0.00 0.10 0.00 0.00 34.13 31.10 1qrn s GLU 50 CO 0.00 0.52 -0.04 -3.38 0.02 0.00 0.00 175.26 172.38 1qrn s HIS 51 N -1.73 0.35 0.94 1.61 -3.43 -1.26 -1.15 115.29 110.63 1qrn s HIS 51 Ca 0.35 -0.40 -0.13 0.00 -0.80 0.00 0.00 55.06 54.07 1qrn s HIS 51 Cb -0.11 -0.23 0.16 0.00 -1.43 0.00 0.00 32.58 30.96 1qrn s HIS 51 CO 0.28 -0.12 1.15 -1.54 -2.00 0.00 0.00 174.74 172.52 1qrn s SER 52 N -1.16 3.27 0.00 7.38 1.04 -0.29 -4.97 113.70 118.97 1qrn s SER 52 Ca -0.10 0.86 -0.30 0.00 0.48 0.00 0.00 55.95 56.88 1qrn s SER 52 Cb -0.08 -1.35 -0.03 0.00 0.10 0.00 0.00 66.02 64.66 1qrn s SER 52 CO -0.00 -2.69 0.98 -1.81 0.98 0.00 0.00 173.24 170.70 1qrn s ASP 53 N -4.12 7.37 0.27 7.02 1.01 -1.26 -4.70 116.67 122.26 1qrn s ASP 53 Ca 0.65 1.67 -0.28 0.00 0.71 0.00 0.00 52.55 55.30 1qrn s ASP 53 Cb -0.13 -2.57 -0.14 0.00 1.01 0.00 0.00 42.92 41.08 1qrn s ASP 53 CO 0.53 -0.26 0.96 -0.11 0.21 0.00 0.00 175.17 176.50 1qrn n LEU 54 N 3.89 1.42 0.00 1.23 7.94 -1.26 -4.94 117.00 125.29 1qrn n LEU 54 Ca 0.06 1.17 -0.07 0.00 -1.11 0.00 0.00 56.01 56.06 1qrn n LEU 54 Cb 0.51 -1.25 0.01 0.00 0.53 0.00 0.00 43.42 43.22 1qrn n LEU 54 CO 0.52 -1.58 0.30 -0.24 -1.11 0.00 0.00 177.39 175.28 1qrn n SER 55 N 1.35 -1.42 -3.87 1.96 2.88 -1.23 -5.04 113.62 108.26 1qrn n SER 55 Ca 0.11 -2.16 -0.09 0.00 -1.33 0.00 0.00 58.87 55.40 1qrn n SER 55 Cb 0.31 2.41 -0.05 0.00 -0.75 0.00 0.00 64.21 66.13 1qrn n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 1qrn s PHE 56 N -4.11 0.16 0.35 0.66 -0.12 -1.26 -1.77 117.98 111.89 1qrn s PHE 56 Ca 0.13 -0.52 0.02 0.00 -0.05 0.00 0.00 56.93 56.52 1qrn s PHE 56 Cb -0.03 0.20 0.07 0.00 -0.63 0.00 0.00 43.02 42.63 1qrn s PHE 56 CO 0.10 -0.87 0.49 0.43 -0.05 0.00 0.00 175.22 175.31 1qrn n SER 57 N -0.31 0.93 -0.33 1.98 7.64 0.17 -4.92 113.62 118.78 1qrn n SER 57 Ca -0.07 -1.72 0.13 0.00 1.01 0.00 0.00 58.87 58.22 1qrn n SER 57 Cb 0.62 -0.29 0.34 0.00 -1.01 0.00 0.00 64.21 63.88 1qrn n SER 57 CO 0.00 0.00 0.00 0.11 -3.01 0.00 0.00 175.04 172.14 1qrn h LYS 58 N 0.00 0.72 -0.57 1.43 1.57 -2.03 0.58 116.57 118.27 1qrn h LYS 58 Ca -0.16 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.57 1qrn h LYS 58 Cb 0.66 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 32.81 1qrn h LYS 58 CO 0.20 0.48 0.00 -0.40 -0.57 0.00 0.00 179.45 179.16 1qrn n ASP 59 N -4.67 1.76 0.00 0.86 5.68 -1.26 -4.88 116.55 114.04 1qrn n ASP 59 Ca 0.21 -2.14 0.00 0.00 -0.50 0.00 0.00 54.79 52.36 1qrn n ASP 59 Cb 0.55 -0.36 0.00 0.00 -1.14 0.00 0.00 41.12 40.17 1qrn n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1qrn n TRP 60 N 0.14 0.00 -2.61 2.11 7.02 0.20 -5.00 117.44 119.30 1qrn n TRP 60 Ca 0.07 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.17 1qrn n TRP 60 Cb 0.36 -0.71 -0.05 0.00 -2.42 0.00 0.00 31.31 28.48 1qrn n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1qrn s SER 61 N -2.36 7.21 0.41 -0.99 1.04 -1.26 -4.68 113.70 113.06 1qrn s SER 61 Ca 0.00 2.06 -0.10 0.00 0.48 0.00 0.00 55.95 58.39 1qrn s SER 61 Cb 0.00 -2.60 -0.06 0.00 0.10 0.00 0.00 66.02 63.45 1qrn s SER 61 CO 0.00 -0.17 0.77 -0.36 0.98 0.00 0.00 173.24 174.46 1qrn s PHE 62 N -1.40 3.47 -0.01 5.02 0.08 0.00 -0.65 117.98 124.49 1qrn s PHE 62 Ca 0.49 1.03 -0.02 0.00 0.12 0.00 0.00 56.93 58.55 1qrn s PHE 62 Cb -0.25 -2.43 0.00 0.00 -0.57 0.00 0.00 43.02 39.77 1qrn s PHE 62 CO 0.32 -0.11 0.04 1.52 -0.10 0.00 0.00 175.22 176.89 1qrn s TYR 63 N -2.38 0.00 0.02 0.36 -0.85 -0.73 -1.59 117.35 112.18 1qrn s TYR 63 Ca 0.51 0.00 -0.04 0.00 -0.52 0.00 0.00 57.07 57.02 1qrn s TYR 63 Cb -0.10 -0.02 -0.01 0.00 0.38 0.00 0.00 41.96 42.20 1qrn s TYR 63 CO 0.32 -0.07 0.07 -1.17 -1.52 0.00 0.00 175.55 173.17 1qrn s LEU 64 N -0.32 1.89 -0.09 -3.49 2.96 0.01 -3.47 118.68 116.18 1qrn s LEU 64 Ca -0.04 -0.44 0.03 0.00 -0.22 0.00 0.00 54.13 53.46 1qrn s LEU 64 Cb -0.02 0.46 0.01 0.00 0.50 0.00 0.00 46.19 47.13 1qrn s LEU 64 CO -0.00 -0.41 -0.18 -0.22 -1.32 0.00 0.00 176.35 174.22 1qrn s LEU 65 N -1.74 1.87 -0.09 -0.68 2.96 -1.26 -1.85 118.68 117.90 1qrn s LEU 65 Ca -0.11 -0.44 0.04 0.00 -0.22 0.00 0.00 54.13 53.40 1qrn s LEU 65 Cb -0.05 -1.14 -0.01 0.00 0.50 0.00 0.00 46.19 45.49 1qrn s LEU 65 CO -0.02 0.09 -0.22 -0.31 -1.32 0.00 0.00 176.35 174.58 1qrn s TYR 66 N 0.57 2.57 0.08 5.38 1.51 -0.05 -1.14 117.35 126.27 1qrn s TYR 66 Ca -0.15 -0.79 -0.09 0.00 -1.01 0.00 0.00 57.07 55.03 1qrn s TYR 66 Cb -0.17 -1.69 -0.00 0.00 -0.11 0.00 0.00 41.96 39.99 1qrn s TYR 66 CO 0.05 -0.26 0.19 1.52 -1.11 0.00 0.00 175.55 175.94 1qrn s TYR 67 N 0.08 0.13 -0.04 2.71 -0.85 -0.30 -0.40 117.35 118.67 1qrn s TYR 67 Ca -0.10 -0.51 -0.15 0.00 -0.52 0.00 0.00 57.07 55.79 1qrn s TYR 67 Cb -0.16 -0.05 0.03 0.00 0.38 0.00 0.00 41.96 42.16 1qrn s TYR 67 CO 0.06 -0.52 0.34 -0.08 -1.52 0.00 0.00 175.55 173.83 1qrn s THR 68 N -3.54 0.04 0.15 -3.49 -1.32 -0.75 -0.87 115.64 105.85 1qrn s THR 68 Ca 0.02 -0.34 -0.29 0.00 -1.21 0.00 0.00 61.69 59.88 1qrn s THR 68 Cb 0.03 -0.61 -0.07 0.00 -1.51 0.00 0.00 72.50 70.34 1qrn s THR 68 CO -0.09 -0.19 0.90 -0.70 -2.21 0.00 0.00 174.62 172.33 1qrn s GLU 69 N -0.96 4.70 0.14 7.08 2.12 -1.26 -0.58 118.70 129.94 1qrn s GLU 69 Ca -0.10 1.36 -0.23 0.00 0.36 0.00 0.00 54.97 56.36 1qrn s GLU 69 Cb -0.04 -3.32 0.07 0.00 0.26 0.00 0.00 34.13 31.09 1qrn s GLU 69 CO 0.04 0.38 0.59 -0.59 -0.54 0.00 0.00 175.26 175.14 1qrn s PHE 70 N -0.59 -0.52 -0.35 5.30 -0.71 0.43 -4.91 117.98 116.63 1qrn s PHE 70 Ca 0.42 0.34 0.04 0.00 -1.04 0.00 0.00 56.93 56.69 1qrn s PHE 70 Cb -0.24 0.52 0.10 0.00 -1.21 0.00 0.00 43.02 42.20 1qrn s PHE 70 CO 0.29 -0.82 0.06 0.99 -1.34 0.00 0.00 175.22 174.40 1qrn s THR 71 N -3.59 2.30 0.75 -4.49 2.01 -1.26 -0.05 115.64 111.31 1qrn s THR 71 Ca 0.00 -2.41 -0.15 0.00 0.31 0.00 0.00 61.69 59.45 1qrn s THR 71 Cb -0.01 -2.70 0.05 0.00 0.01 0.00 0.00 72.50 69.86 1qrn s THR 71 CO -0.11 -0.61 1.22 -2.16 -0.69 0.00 0.00 174.62 172.27 1qrn s PRO 72 N 0.83 1.97 0.37 4.92 0.04 -1.26 -4.66 135.00 137.21 1qrn s PRO 72 Ca 0.11 1.81 0.06 0.00 0.04 0.00 0.00 61.00 63.03 1qrn s PRO 72 Cb -0.19 -1.81 -0.03 0.00 0.04 0.00 0.00 34.50 32.51 1qrn s PRO 72 CO -0.08 -1.98 0.23 0.95 0.04 0.00 0.00 177.00 176.17 1qrn s THR 73 N -1.96 0.19 0.21 1.26 -4.23 -1.26 -1.56 115.64 108.30 1qrn s THR 73 Ca 0.75 -2.00 0.12 0.00 -1.18 0.00 0.00 61.69 59.38 1qrn s THR 73 Cb -0.30 -2.42 -0.02 0.00 1.34 0.00 0.00 72.50 71.09 1qrn s THR 73 CO 0.47 0.00 1.58 -0.33 -0.54 0.00 0.00 174.62 175.80 1qrn h GLU 74 N 1.99 0.00 0.00 3.99 4.39 -1.99 -3.38 114.58 119.58 1qrn h GLU 74 Ca -0.28 0.00 -0.41 0.00 0.34 0.00 0.00 59.36 59.01 1qrn h GLU 74 Cb 1.25 0.00 -0.06 0.00 -0.10 0.00 0.00 28.75 29.84 1qrn h GLU 74 CO 0.43 0.63 -2.27 0.36 -1.16 0.00 0.00 179.01 177.00 1qrn n LYS 75 N -3.66 0.58 -1.57 2.33 2.85 -1.26 -4.98 118.16 112.45 1qrn n LYS 75 Ca -0.01 0.31 -0.60 0.00 -1.05 0.00 0.00 58.31 56.96 1qrn n LYS 75 Cb 0.65 -1.53 -0.08 0.00 -0.65 0.00 0.00 35.03 33.41 1qrn n LYS 75 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 177.40 177.10 1qrn n ASP 76 N -4.29 0.48 -4.51 -5.58 8.00 -1.26 -4.93 116.55 104.46 1qrn n ASP 76 Ca -0.49 1.16 -0.36 0.00 0.71 0.00 0.00 54.79 55.81 1qrn n ASP 76 Cb 0.84 -0.94 -0.12 0.00 -0.02 0.00 0.00 41.12 40.88 1qrn n ASP 76 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 1qrn s GLU 77 N 0.84 3.75 -0.09 -1.24 2.02 -1.26 -4.72 118.70 118.00 1qrn s GLU 77 Ca 0.94 -0.44 0.03 0.00 0.02 0.00 0.00 54.97 55.52 1qrn s GLU 77 Cb -1.29 -3.26 -0.01 0.00 0.10 0.00 0.00 34.13 29.66 1qrn s GLU 77 CO 0.62 -0.02 -0.18 0.71 0.02 0.00 0.00 175.26 176.41 1qrn s TYR 78 N 1.15 2.65 0.11 1.61 2.02 -1.26 0.10 117.35 123.74 1qrn s TYR 78 Ca 0.04 -0.60 -0.09 0.00 -0.37 0.00 0.00 57.07 56.06 1qrn s TYR 78 Cb -0.14 -1.70 -0.00 0.00 -0.40 0.00 0.00 41.96 39.71 1qrn s TYR 78 CO 0.03 -0.14 0.22 0.00 -1.57 0.00 0.00 175.55 174.09 1qrn s ALA 79 N -0.06 -0.14 0.04 3.71 0.00 -0.72 0.80 121.76 125.39 1qrn s ALA 79 Ca -0.04 -0.71 0.03 0.00 0.00 0.00 0.00 51.96 51.23 1qrn s ALA 79 Cb -0.14 0.61 -0.04 0.00 0.00 0.00 0.00 23.12 23.55 1qrn s ALA 79 CO 0.04 -0.55 0.01 0.00 0.00 0.00 0.00 175.76 175.26 1qrn s ARG 81 N -1.92 1.23 -0.01 0.00 3.52 0.75 -0.38 118.95 122.14 1qrn s ARG 81 Ca 0.23 -0.92 0.03 0.00 -0.13 0.00 0.00 55.73 54.94 1qrn s ARG 81 Cb -0.12 -2.42 -0.03 0.00 -1.56 0.00 0.00 34.95 30.82 1qrn s ARG 81 CO 0.15 -0.69 -0.06 0.08 -0.81 0.00 0.00 175.30 173.96 1qrn s VAL 82 N 1.51 3.68 -0.05 7.11 1.01 -0.24 -1.03 120.40 132.38 1qrn s VAL 82 Ca -0.01 -0.73 0.00 0.00 0.00 0.00 0.00 61.98 61.25 1qrn s VAL 82 Cb -0.18 -2.59 0.02 0.00 0.00 0.00 0.00 36.38 33.64 1qrn s VAL 82 CO -0.10 0.42 -0.03 0.21 0.00 0.00 0.00 175.10 175.61 1qrn s ASN 83 N -1.34 1.02 0.03 3.32 3.04 0.02 -0.91 114.94 120.13 1qrn s ASN 83 Ca 0.16 -0.10 -0.13 0.00 0.04 0.00 0.00 52.86 52.84 1qrn s ASN 83 Cb -0.11 -0.41 0.02 0.00 -1.54 0.00 0.00 41.25 39.21 1qrn s ASN 83 CO 0.07 -0.10 0.27 -2.28 -3.04 0.00 0.00 177.10 172.02 1qrn s HIS 84 N 1.20 -0.07 0.52 0.43 2.46 -1.26 -1.62 115.29 116.96 1qrn s HIS 84 Ca -0.07 -0.06 0.24 0.00 0.47 0.00 0.00 55.06 55.64 1qrn s HIS 84 Cb -0.14 0.06 1.37 0.00 -0.13 0.00 0.00 32.58 33.74 1qrn s HIS 84 CO -0.02 -0.47 2.01 -0.39 -2.47 0.00 0.00 174.74 173.40 1qrn h VAL 85 N 3.38 0.76 0.00 0.89 -1.51 -1.96 0.23 116.25 118.05 1qrn h VAL 85 Ca -0.32 -0.01 0.00 0.00 -1.23 0.00 0.00 66.70 65.15 1qrn h VAL 85 Cb 1.19 0.74 0.00 0.00 -2.13 0.00 0.00 31.29 31.09 1qrn h VAL 85 CO 0.46 0.00 0.00 0.35 -1.23 0.00 0.00 177.57 177.15 1qrn n THR 86 N -4.40 0.81 -3.42 7.19 -2.24 -1.26 -4.53 114.28 106.43 1qrn n THR 86 Ca 0.09 0.20 -0.40 0.00 -2.27 0.00 0.00 64.05 61.67 1qrn n THR 86 Cb 0.56 -1.14 -0.09 0.00 -2.10 0.00 0.00 70.33 67.55 1qrn n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1qrn s LEU 87 N -4.57 4.39 0.00 3.22 1.43 0.82 -4.93 118.68 119.04 1qrn s LEU 87 Ca 0.04 -0.19 0.04 0.00 -1.03 0.00 0.00 54.13 53.00 1qrn s LEU 87 Cb 0.09 -2.32 0.23 0.00 0.03 0.00 0.00 46.19 44.22 1qrn s LEU 87 CO 0.41 -0.31 0.89 -1.54 0.23 0.00 0.00 176.35 176.03 1qrn n SER 88 N 5.35 0.00 -3.63 2.29 3.41 -1.26 -4.61 113.62 115.17 1qrn n SER 88 Ca -0.09 0.10 -0.06 0.00 -0.26 0.00 0.00 58.87 58.56 1qrn n SER 88 Cb 0.50 -0.19 -0.06 0.00 -0.26 0.00 0.00 64.21 64.20 1qrn n SER 88 CO 0.00 0.00 0.00 -1.58 -0.16 0.00 0.00 175.04 173.30 1qrn s GLN 89 N -2.38 0.28 0.25 4.33 2.00 -1.26 -5.13 119.66 117.75 1qrn s GLN 89 Ca 0.05 0.16 -0.30 0.00 -2.00 0.00 0.00 55.36 53.27 1qrn s GLN 89 Cb 0.03 0.13 -0.14 0.00 0.80 0.00 0.00 33.01 33.83 1qrn s GLN 89 CO 0.06 -0.07 1.16 -0.35 -0.50 0.00 0.00 175.29 175.59 1qrn n PRO 90 N 1.13 1.52 -3.77 1.67 -0.04 -1.26 -4.93 135.00 129.31 1qrn n PRO 90 Ca -0.07 0.54 -0.36 0.00 -0.04 0.00 0.00 63.50 63.56 1qrn n PRO 90 Cb 0.58 -2.02 -0.07 0.00 -0.04 0.00 0.00 33.50 31.94 1qrn n PRO 90 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 1qrn s LYS 91 N -1.02 3.88 -0.20 0.54 2.20 -0.08 -4.95 119.74 120.11 1qrn s LYS 91 Ca 0.64 -0.13 -0.01 0.00 -0.36 0.00 0.00 55.97 56.11 1qrn s LYS 91 Cb -0.72 -3.32 0.01 0.00 -1.51 0.00 0.00 37.83 32.29 1qrn s LYS 91 CO 0.56 0.51 -0.13 0.42 -0.36 0.00 0.00 175.35 176.34 1qrn s ILE 92 N -0.26 2.57 -0.23 5.43 1.01 -1.26 -1.08 121.20 127.38 1qrn s ILE 92 Ca 0.12 -0.81 -0.03 0.00 0.00 0.00 0.00 60.65 59.93 1qrn s ILE 92 Cb -0.12 -2.15 0.00 0.00 0.01 0.00 0.00 42.46 40.21 1qrn s ILE 92 CO 0.02 0.46 -0.05 -0.69 0.00 0.00 0.00 174.94 174.67 1qrn s VAL 93 N 1.35 3.16 0.54 2.92 1.01 0.49 -4.93 120.40 124.94 1qrn s VAL 93 Ca 0.05 -0.68 -0.18 0.00 0.00 0.00 0.00 61.98 61.17 1qrn s VAL 93 Cb -0.14 -2.48 -0.06 0.00 0.00 0.00 0.00 36.38 33.70 1qrn s VAL 93 CO -0.09 0.36 1.04 -0.54 0.00 0.00 0.00 175.10 175.86 1qrn s LYS 94 N 1.42 3.60 0.21 2.72 1.02 -1.26 0.72 119.74 128.18 1qrn s LYS 94 Ca 0.04 1.22 -0.27 0.00 0.02 0.00 0.00 55.97 56.98 1qrn s LYS 94 Cb -0.15 -2.07 -0.09 0.00 -0.52 0.00 0.00 37.83 35.00 1qrn s LYS 94 CO -0.04 -0.58 0.86 -0.46 -0.92 0.00 0.00 175.35 174.21 1qrn s TRP 95 N -2.30 3.92 -0.12 3.18 -0.00 0.24 -4.86 118.94 118.99 1qrn s TRP 95 Ca 0.64 1.77 0.00 0.00 -0.00 0.00 0.00 56.10 58.51 1qrn s TRP 95 Cb -0.15 -2.87 0.02 0.00 -0.00 0.00 0.00 33.47 30.47 1qrn s TRP 95 CO 0.29 0.46 -0.11 0.34 -0.00 0.00 0.00 176.95 177.94 1qrn s ASP 96 N -1.21 2.35 -0.00 5.86 3.68 -1.26 -4.85 116.67 121.23 1qrn s ASP 96 Ca 0.39 -0.38 -0.02 0.00 2.13 0.00 0.00 52.55 54.67 1qrn s ASP 96 Cb -0.24 -0.98 -0.01 0.00 -1.45 0.00 0.00 42.92 40.23 1qrn s ASP 96 CO 0.29 -0.07 0.53 -0.09 0.13 0.00 0.00 175.17 175.95 1qrn h ARG 97 N 7.96 -0.07 -1.41 4.34 2.43 -1.96 -3.32 114.38 122.35 1qrn h ARG 97 Ca -0.33 0.01 0.44 0.00 -0.81 0.00 0.00 59.98 59.29 1qrn h ARG 97 Cb 1.14 0.02 -0.11 0.00 -0.42 0.00 0.00 29.97 30.60 1qrn h ARG 97 CO 0.46 -0.05 0.94 0.38 -1.51 0.00 0.00 179.97 180.19 1qrn h ASP 98 N -0.13 0.20 -0.02 -3.80 2.03 -1.99 -3.48 116.42 109.21 1qrn h ASP 98 Ca -0.01 0.10 0.00 0.00 -0.73 0.00 0.00 57.03 56.39 1qrn h ASP 98 Cb 0.06 0.09 0.00 0.00 -0.83 0.00 0.00 39.33 38.65 1qrn h ASP 98 CO 0.01 -0.13 0.00 0.80 -1.03 0.00 0.00 179.24 178.90