#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qr1 n ILE 1 N 0.00 1.16 -3.54 3.17 5.41 -1.26 -4.99 119.36 119.31 1qr1 n ILE 1 Ca 0.00 -0.29 -0.21 0.00 1.00 0.00 0.00 62.75 63.25 1qr1 n ILE 1 Cb 0.00 -1.64 -0.14 0.00 -0.71 0.00 0.00 39.64 37.14 1qr1 n ILE 1 CO 0.00 0.00 0.00 -1.10 0.00 0.00 0.00 176.55 175.45 1qr1 s GLN 2 N -0.70 0.14 -0.11 0.38 -0.21 -1.26 -4.36 119.66 113.53 1qr1 s GLN 2 Ca 0.65 0.09 -0.01 0.00 0.02 0.00 0.00 55.36 56.10 1qr1 s GLN 2 Cb -0.59 -1.45 -0.03 0.00 1.00 0.00 0.00 33.01 31.94 1qr1 s GLN 2 CO 0.52 -0.67 -0.08 1.03 -2.12 0.00 0.00 175.29 173.97 1qr1 s ARG 3 N 2.25 3.20 0.11 2.91 0.52 0.94 -4.92 118.95 123.96 1qr1 s ARG 3 Ca 0.05 -0.58 -0.28 0.00 -0.52 0.00 0.00 55.73 54.40 1qr1 s ARG 3 Cb -0.16 -2.70 -0.06 0.00 0.52 0.00 0.00 34.95 32.55 1qr1 s ARG 3 CO -0.11 0.41 0.87 -0.08 0.02 0.00 0.00 175.30 176.42 1qr1 s THR 4 N -0.14 4.52 0.22 0.02 -1.32 -1.26 -1.39 115.64 116.29 1qr1 s THR 4 Ca 0.01 1.88 -0.30 0.00 -1.21 0.00 0.00 61.69 62.08 1qr1 s THR 4 Cb -0.13 -4.23 -0.09 0.00 -1.51 0.00 0.00 72.50 66.54 1qr1 s THR 4 CO 0.03 0.37 1.12 -2.16 -2.21 0.00 0.00 174.62 171.78 1qr1 s PRO 5 N -0.26 4.59 0.21 7.08 0.05 -1.26 -4.36 135.00 141.04 1qr1 s PRO 5 Ca 0.42 1.79 -0.21 0.00 0.05 0.00 0.00 61.00 63.05 1qr1 s PRO 5 Cb -0.23 -3.23 -0.08 0.00 0.05 0.00 0.00 34.50 31.01 1qr1 s PRO 5 CO 0.27 0.09 0.74 0.15 0.05 0.00 0.00 177.00 178.30 1qr1 s LYS 6 N -0.80 4.32 -0.04 4.56 1.02 0.25 -4.89 119.74 124.16 1qr1 s LYS 6 Ca 0.48 0.94 0.03 0.00 0.02 0.00 0.00 55.97 57.43 1qr1 s LYS 6 Cb -0.31 -2.96 0.01 0.00 -0.52 0.00 0.00 37.83 34.04 1qr1 s LYS 6 CO 0.38 0.43 -0.11 0.42 -0.92 0.00 0.00 175.35 175.56 1qr1 s ILE 7 N -1.44 0.97 -0.08 2.17 1.01 -1.26 -2.18 121.20 120.40 1qr1 s ILE 7 Ca 0.41 -0.43 -0.01 0.00 0.00 0.00 0.00 60.65 60.62 1qr1 s ILE 7 Cb -0.18 -0.87 0.03 0.00 0.01 0.00 0.00 42.46 41.44 1qr1 s ILE 7 CO 0.22 0.30 -0.01 -1.10 0.00 0.00 0.00 174.94 174.35 1qr1 s GLN 8 N 0.39 0.75 -0.19 2.79 -0.21 -0.88 -5.00 119.66 117.32 1qr1 s GLN 8 Ca -0.08 0.04 -0.05 0.00 0.02 0.00 0.00 55.36 55.29 1qr1 s GLN 8 Cb -0.12 -1.05 -0.03 0.00 1.00 0.00 0.00 33.01 32.82 1qr1 s GLN 8 CO 0.02 -0.28 0.00 0.08 -2.12 0.00 0.00 175.29 172.99 1qr1 s VAL 9 N 1.86 4.09 0.20 1.09 1.01 -1.26 -0.98 120.40 126.40 1qr1 s VAL 9 Ca 0.04 -0.27 -0.23 0.00 0.00 0.00 0.00 61.98 61.51 1qr1 s VAL 9 Cb -0.12 -2.84 0.05 0.00 0.00 0.00 0.00 36.38 33.47 1qr1 s VAL 9 CO -0.05 0.44 0.83 -0.72 0.00 0.00 0.00 175.10 175.60 1qr1 s TYR 10 N 0.78 -0.20 0.12 5.22 1.13 -0.51 -4.61 117.35 119.29 1qr1 s TYR 10 Ca 0.01 -0.16 0.02 0.00 -1.41 0.00 0.00 57.07 55.53 1qr1 s TYR 10 Cb -0.14 0.66 -0.04 0.00 -1.10 0.00 0.00 41.96 41.34 1qr1 s TYR 10 CO 0.02 -0.99 0.23 -1.54 -2.51 0.00 0.00 175.55 170.77 1qr1 s SER 11 N -2.89 6.19 0.20 -0.18 1.04 -1.26 0.12 113.70 116.91 1qr1 s SER 11 Ca 0.11 0.15 -0.08 0.00 0.48 0.00 0.00 55.95 56.60 1qr1 s SER 11 Cb -0.03 -1.84 0.12 0.00 0.10 0.00 0.00 66.02 64.37 1qr1 s SER 11 CO 0.03 0.09 1.68 -0.09 0.98 0.00 0.00 173.24 175.93 1qr1 h ARG 12 N 2.49 1.08 -5.84 4.02 2.43 -1.40 -3.45 114.38 113.71 1qr1 h ARG 12 Ca -0.47 -0.30 -0.57 0.00 -0.81 0.00 0.00 59.98 57.82 1qr1 h ARG 12 Cb 1.18 -0.12 -0.14 0.00 -0.42 0.00 0.00 29.97 30.48 1qr1 h ARG 12 CO 0.70 1.01 -0.70 -1.01 -1.51 0.00 0.00 179.97 178.46 1qr1 s HIS 13 N -5.13 2.20 0.27 2.20 3.76 -1.26 -5.04 115.29 112.29 1qr1 s HIS 13 Ca -0.12 -0.53 -0.31 0.00 -0.15 0.00 0.00 55.06 53.96 1qr1 s HIS 13 Cb 0.14 -1.19 -0.12 0.00 1.11 0.00 0.00 32.58 32.52 1qr1 s HIS 13 CO 0.85 0.51 1.52 -2.30 -0.85 0.00 0.00 174.74 174.47 1qr1 n PRO 14 N -0.67 2.42 -2.15 8.40 -0.02 -1.26 -4.88 135.00 136.84 1qr1 n PRO 14 Ca -0.05 0.86 -0.42 0.00 -2.02 0.00 0.00 63.50 61.86 1qr1 n PRO 14 Cb 0.63 -2.59 -0.03 0.00 -0.02 0.00 0.00 33.50 31.49 1qr1 n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1qr1 s ALA 15 N -0.00 3.63 -0.17 3.55 0.00 -1.26 -5.00 121.76 122.51 1qr1 s ALA 15 Ca 0.66 0.81 -0.00 0.00 0.00 0.00 0.00 51.96 53.43 1qr1 s ALA 15 Cb -0.56 -3.68 0.04 0.00 0.00 0.00 0.00 23.12 18.91 1qr1 s ALA 15 CO 0.49 -1.24 -0.07 -1.21 0.00 0.00 0.00 175.76 173.73 1qr1 s GLU 16 N 3.55 1.56 0.20 0.00 2.02 -1.26 -5.10 118.70 119.67 1qr1 s GLU 16 Ca 0.67 -0.54 -0.33 0.00 0.02 0.00 0.00 54.97 54.79 1qr1 s GLU 16 Cb -0.30 -2.03 -0.14 0.00 0.10 0.00 0.00 34.13 31.76 1qr1 s GLU 16 CO 0.25 -0.41 1.51 0.09 0.02 0.00 0.00 175.26 176.73 1qr1 n ASN 17 N 4.85 3.00 0.00 -0.19 3.02 -1.26 -1.48 115.26 123.20 1qr1 n ASN 17 Ca -0.13 1.11 0.00 0.00 -0.03 0.00 0.00 54.58 55.53 1qr1 n ASN 17 Cb 0.48 -1.44 0.00 0.00 -0.61 0.00 0.00 39.78 38.21 1qr1 n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1qr1 n GLY 18 N 2.88 2.15 3.71 7.41 0.00 -0.83 -5.00 105.19 115.52 1qr1 n GLY 18 Ca 0.15 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.81 1qr1 n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1qr1 s LYS 19 N -0.77 3.57 0.54 1.61 1.02 -0.55 -4.99 119.74 120.17 1qr1 s LYS 19 Ca 0.00 -0.30 -0.20 0.00 0.02 0.00 0.00 55.97 55.49 1qr1 s LYS 19 Cb 0.00 -3.10 -0.05 0.00 -0.52 0.00 0.00 37.83 34.16 1qr1 s LYS 19 CO 0.00 0.53 1.19 -1.54 -0.92 0.00 0.00 175.35 174.61 1qr1 s SER 20 N -0.34 5.57 0.00 2.83 1.04 -1.26 -3.98 113.70 117.55 1qr1 s SER 20 Ca 0.09 2.35 0.00 0.00 0.48 0.00 0.00 55.95 58.87 1qr1 s SER 20 Cb -0.12 -2.60 0.00 0.00 0.10 0.00 0.00 66.02 63.40 1qr1 s SER 20 CO 0.02 -1.33 0.00 -3.20 0.98 0.00 0.00 173.24 169.70 1qr1 n ASN 21 N -1.21 0.00 -4.02 7.02 2.85 0.36 -4.95 115.26 115.31 1qr1 n ASN 21 Ca 0.11 -0.81 -0.22 0.00 -0.11 0.00 0.00 54.58 53.55 1qr1 n ASN 21 Cb 0.49 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 41.35 1qr1 n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1qr1 s PHE 22 N -6.66 1.20 -0.22 1.20 0.40 -1.26 -0.76 117.98 111.88 1qr1 s PHE 22 Ca 0.00 -0.35 -0.11 0.00 -0.60 0.00 0.00 56.93 55.87 1qr1 s PHE 22 Cb 0.00 -0.86 -0.05 0.00 0.51 0.00 0.00 43.02 42.62 1qr1 s PHE 22 CO 0.00 -0.16 0.17 -1.17 0.70 0.00 0.00 175.22 174.75 1qr1 s LEU 23 N 0.35 4.15 0.15 -0.37 2.96 0.68 -0.91 118.68 125.69 1qr1 s LEU 23 Ca -0.07 0.18 0.08 0.00 -0.22 0.00 0.00 54.13 54.11 1qr1 s LEU 23 Cb -0.12 -2.13 -0.04 0.00 0.50 0.00 0.00 46.19 44.40 1qr1 s LEU 23 CO 0.02 0.09 -0.12 0.20 -1.32 0.00 0.00 176.35 175.22 1qr1 s ASN 24 N 0.82 4.20 -0.18 3.68 0.01 0.33 -1.60 114.94 122.20 1qr1 s ASN 24 Ca 0.09 -0.53 -0.04 0.00 -0.71 0.00 0.00 52.86 51.67 1qr1 s ASN 24 Cb -0.13 -0.71 0.06 0.00 0.41 0.00 0.00 41.25 40.88 1qr1 s ASN 24 CO 0.03 0.14 0.06 0.00 -1.51 0.00 0.00 177.10 175.81 1qr1 s TYR 26 N 1.99 3.13 -0.10 0.00 5.04 -0.15 -1.47 117.35 125.80 1qr1 s TYR 26 Ca 0.01 -0.27 0.01 0.00 -2.44 0.00 0.00 57.07 54.37 1qr1 s TYR 26 Cb -0.16 -2.29 -0.02 0.00 0.35 0.00 0.00 41.96 39.83 1qr1 s TYR 26 CO -0.08 -0.31 -0.11 0.14 -1.34 0.00 0.00 175.55 173.85 1qr1 s VAL 27 N 1.66 3.28 0.28 3.14 -7.23 -0.59 -2.07 120.40 118.86 1qr1 s VAL 27 Ca 0.06 -0.61 -0.10 0.00 -1.81 0.00 0.00 61.98 59.52 1qr1 s VAL 27 Cb -0.16 -2.35 -0.00 0.00 0.56 0.00 0.00 36.38 34.44 1qr1 s VAL 27 CO 0.06 0.56 0.48 -0.94 -0.31 0.00 0.00 175.10 174.94 1qr1 s SER 28 N -0.20 0.17 -1.29 4.85 1.04 -0.93 -0.89 113.70 116.45 1qr1 s SER 28 Ca 0.01 -1.10 0.00 0.00 0.48 0.00 0.00 55.95 55.34 1qr1 s SER 28 Cb -0.13 0.61 0.00 0.00 0.10 0.00 0.00 66.02 66.60 1qr1 s SER 28 CO 0.03 -1.20 0.00 0.61 0.98 0.00 0.00 173.24 173.66 1qr1 n GLY 29 N -0.43 1.28 3.83 7.32 0.00 -0.44 -0.59 105.19 116.17 1qr1 n GLY 29 Ca -0.01 -0.31 -0.22 0.00 0.00 0.00 0.00 46.02 45.48 1qr1 n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1qr1 s PHE 30 N -2.36 2.99 -0.28 1.61 -0.71 -1.20 -4.30 117.98 113.73 1qr1 s PHE 30 Ca 0.00 -0.20 -0.22 0.00 -1.04 0.00 0.00 56.93 55.46 1qr1 s PHE 30 Cb 0.00 -1.57 0.13 0.00 -1.21 0.00 0.00 43.02 40.37 1qr1 s PHE 30 CO 0.00 0.37 1.01 -1.58 -1.34 0.00 0.00 175.22 173.68 1qr1 s HIS 31 N -2.22 -0.52 0.16 3.49 2.46 -0.49 -1.22 115.29 116.95 1qr1 s HIS 31 Ca 0.36 1.18 -0.03 0.00 0.47 0.00 0.00 55.06 57.05 1qr1 s HIS 31 Cb -0.07 0.37 0.04 0.00 -0.13 0.00 0.00 32.58 32.79 1qr1 s HIS 31 CO 0.25 -0.25 0.17 -0.35 -2.47 0.00 0.00 174.74 172.09 1qr1 n PRO 32 N 2.67 -0.90 0.07 2.88 -0.04 -1.26 -0.04 135.00 138.37 1qr1 n PRO 32 Ca -0.14 -0.26 0.13 0.00 -0.04 0.00 0.00 63.50 63.19 1qr1 n PRO 32 Cb 0.56 -0.22 0.45 0.00 -0.04 0.00 0.00 33.50 34.26 1qr1 n PRO 32 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 1qr1 n SER 33 N -3.21 0.56 -4.71 3.54 3.41 -1.26 -4.81 113.62 107.13 1qr1 n SER 33 Ca 0.02 0.51 -0.42 0.00 -0.26 0.00 0.00 58.87 58.72 1qr1 n SER 33 Cb 0.08 -0.62 -0.03 0.00 -0.26 0.00 0.00 64.21 63.38 1qr1 n SER 33 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 1qr1 s ASP 34 N -4.02 6.86 -0.27 4.04 1.11 -1.26 -4.97 116.67 118.17 1qr1 s ASP 34 Ca 0.11 2.23 -0.23 0.00 0.18 0.00 0.00 52.55 54.84 1qr1 s ASP 34 Cb 0.15 -2.58 0.07 0.00 1.07 0.00 0.00 42.92 41.63 1qr1 s ASP 34 CO 0.59 -0.65 0.70 -0.51 1.18 0.00 0.00 175.17 176.48 1qr1 s ILE 35 N 1.49 -0.00 -0.17 0.77 2.07 -1.26 -4.66 121.20 119.44 1qr1 s ILE 35 Ca 0.64 0.00 -0.06 0.00 -1.41 0.00 0.00 60.65 59.82 1qr1 s ILE 35 Cb -0.34 -0.98 -0.04 0.00 0.13 0.00 0.00 42.46 41.23 1qr1 s ILE 35 CO 0.29 0.00 0.03 -1.61 -1.91 0.00 0.00 174.94 171.74 1qr1 s GLU 36 N 0.65 3.84 -0.06 3.50 2.02 -0.62 -4.99 118.70 123.04 1qr1 s GLU 36 Ca -0.02 -0.40 0.01 0.00 0.02 0.00 0.00 54.97 54.58 1qr1 s GLU 36 Cb -0.05 -3.10 0.02 0.00 0.10 0.00 0.00 34.13 31.10 1qr1 s GLU 36 CO -0.04 0.29 -0.05 0.08 0.02 0.00 0.00 175.26 175.57 1qr1 s VAL 37 N 0.29 0.63 0.04 2.63 1.01 -1.26 -1.18 120.40 122.56 1qr1 s VAL 37 Ca 0.01 -0.14 0.03 0.00 0.00 0.00 0.00 61.98 61.88 1qr1 s VAL 37 Cb -0.13 -0.66 -0.02 0.00 0.00 0.00 0.00 36.38 35.57 1qr1 s VAL 37 CO 0.01 0.26 -0.10 -1.81 0.00 0.00 0.00 175.10 173.46 1qr1 s ASP 38 N 1.12 1.10 -0.08 3.32 1.01 -0.22 -4.99 116.67 117.94 1qr1 s ASP 38 Ca -0.08 -0.46 -0.02 0.00 0.71 0.00 0.00 52.55 52.71 1qr1 s ASP 38 Cb -0.14 -0.02 -0.03 0.00 1.01 0.00 0.00 42.92 43.73 1qr1 s ASP 38 CO -0.01 -0.09 0.00 -0.76 0.21 0.00 0.00 175.17 174.52 1qr1 s LEU 39 N -1.25 3.58 0.01 1.23 1.43 -1.26 -0.34 118.68 122.07 1qr1 s LEU 39 Ca -0.04 0.13 0.07 0.00 -1.03 0.00 0.00 54.13 53.26 1qr1 s LEU 39 Cb -0.08 -1.84 -0.02 0.00 0.03 0.00 0.00 46.19 44.28 1qr1 s LEU 39 CO 0.01 0.37 -0.21 -0.76 0.23 0.00 0.00 176.35 175.99 1qr1 s LEU 40 N -0.95 2.10 -0.31 1.79 1.43 0.16 -0.59 118.68 122.31 1qr1 s LEU 40 Ca 0.14 -0.45 0.02 0.00 -1.03 0.00 0.00 54.13 52.81 1qr1 s LEU 40 Cb -0.11 -1.02 0.08 0.00 0.03 0.00 0.00 46.19 45.16 1qr1 s LEU 40 CO 0.03 0.21 -0.01 -0.75 0.23 0.00 0.00 176.35 176.06 1qr1 s LYS 41 N -0.83 2.00 -1.30 1.70 2.20 0.53 -1.45 119.74 122.59 1qr1 s LYS 41 Ca 0.08 -1.55 -0.05 0.00 -0.36 0.00 0.00 55.97 54.08 1qr1 s LYS 41 Cb -0.08 -3.11 0.01 0.00 -1.51 0.00 0.00 37.83 33.14 1qr1 s LYS 41 CO 0.01 -0.75 1.10 0.09 -0.36 0.00 0.00 175.35 175.44 1qr1 n ASN 42 N 4.42 -4.52 0.00 1.43 3.02 0.19 -2.10 115.26 117.70 1qr1 n ASN 42 Ca -0.07 -0.58 0.00 0.00 -0.03 0.00 0.00 54.58 53.90 1qr1 n ASN 42 Cb 0.42 -5.03 0.00 0.00 -0.61 0.00 0.00 39.78 34.56 1qr1 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1qr1 n GLY 43 N -1.65 0.91 3.62 7.41 0.00 -1.26 -5.03 105.19 109.19 1qr1 n GLY 43 Ca -0.12 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.56 1qr1 n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1qr1 s GLU 44 N -0.00 3.33 0.03 1.61 2.12 -0.89 -5.03 118.70 119.87 1qr1 s GLU 44 Ca 0.00 -0.44 -0.30 0.00 0.36 0.00 0.00 54.97 54.59 1qr1 s GLU 44 Cb 0.00 -2.88 -0.08 0.00 0.26 0.00 0.00 34.13 31.43 1qr1 s GLU 44 CO 0.00 0.50 1.72 0.50 -0.54 0.00 0.00 175.26 177.44 1qr1 s ARG 45 N -0.33 4.18 -0.12 4.30 3.52 -1.26 -0.34 118.95 128.90 1qr1 s ARG 45 Ca 0.07 2.36 -0.29 0.00 -0.13 0.00 0.00 55.73 57.74 1qr1 s ARG 45 Cb -0.12 -3.80 -0.01 0.00 -1.56 0.00 0.00 34.95 29.45 1qr1 s ARG 45 CO 0.02 -0.81 0.97 0.42 -0.81 0.00 0.00 175.30 175.10 1qr1 s ILE 46 N 3.34 4.80 0.09 4.11 1.01 0.24 -4.91 121.20 129.88 1qr1 s ILE 46 Ca 0.77 1.97 0.09 0.00 0.00 0.00 0.00 60.65 63.48 1qr1 s ILE 46 Cb -0.39 -4.28 -0.14 0.00 0.01 0.00 0.00 42.46 37.66 1qr1 s ILE 46 CO 0.33 0.01 1.35 1.05 0.00 0.00 0.00 174.94 177.68 1qr1 h GLU 47 N 7.13 0.00 -4.07 2.79 4.11 -1.93 -3.40 114.58 119.22 1qr1 h GLU 47 Ca -0.31 0.00 -0.77 0.00 0.07 0.00 0.00 59.36 58.36 1qr1 h GLU 47 Cb 1.14 0.00 -0.22 0.00 0.50 0.00 0.00 28.75 30.17 1qr1 h GLU 47 CO 0.85 0.86 1.03 1.17 0.07 0.00 0.00 179.01 183.00 1qr1 n LYS 48 N -3.37 3.54 -4.68 1.06 0.00 -1.26 -4.97 118.16 108.47 1qr1 n LYS 48 Ca 0.00 -4.10 -0.30 0.00 0.00 0.00 0.00 58.31 53.91 1qr1 n LYS 48 Cb 0.86 -2.81 -0.17 0.00 0.00 0.00 0.00 35.03 32.92 1qr1 n LYS 48 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 1qr1 s VAL 49 N 0.07 1.74 0.40 3.15 1.01 -1.26 -4.71 120.40 120.79 1qr1 s VAL 49 Ca 0.37 -0.80 0.08 0.00 0.00 0.00 0.00 61.98 61.63 1qr1 s VAL 49 Cb -0.04 -1.55 -0.03 0.00 0.00 0.00 0.00 36.38 34.76 1qr1 s VAL 49 CO -0.02 0.49 0.30 -1.61 0.00 0.00 0.00 175.10 174.26 1qr1 s GLU 50 N 0.78 2.48 0.03 2.72 2.02 -0.84 -4.92 118.70 120.96 1qr1 s GLU 50 Ca -0.10 -1.57 -0.11 0.00 0.02 0.00 0.00 54.97 53.21 1qr1 s GLU 50 Cb -0.16 -2.29 0.01 0.00 0.10 0.00 0.00 34.13 31.80 1qr1 s GLU 50 CO 0.01 -0.10 0.24 -3.38 0.02 0.00 0.00 175.26 172.05 1qr1 s HIS 51 N -2.47 -0.04 1.03 1.61 -3.43 -1.26 -0.40 115.29 110.33 1qr1 s HIS 51 Ca 0.45 -0.08 -0.12 0.00 -0.80 0.00 0.00 55.06 54.50 1qr1 s HIS 51 Cb -0.02 0.03 0.21 0.00 -1.43 0.00 0.00 32.58 31.36 1qr1 s HIS 51 CO 0.26 -0.43 1.08 -1.54 -2.00 0.00 0.00 174.74 172.11 1qr1 s SER 52 N -1.85 2.29 0.26 7.38 1.04 0.58 -4.95 113.70 118.45 1qr1 s SER 52 Ca -0.08 1.35 -0.29 0.00 0.48 0.00 0.00 55.95 57.41 1qr1 s SER 52 Cb -0.03 -2.05 -0.09 0.00 0.10 0.00 0.00 66.02 63.96 1qr1 s SER 52 CO -0.01 -3.36 1.00 -1.81 0.98 0.00 0.00 173.24 170.03 1qr1 s ASP 53 N -3.17 7.47 0.10 7.02 1.01 -1.26 -4.72 116.67 123.13 1qr1 s ASP 53 Ca 0.66 2.05 -0.34 0.00 0.71 0.00 0.00 52.55 55.64 1qr1 s ASP 53 Cb -0.20 -2.61 -0.13 0.00 1.01 0.00 0.00 42.92 40.98 1qr1 s ASP 53 CO 0.59 0.02 1.69 -0.11 0.21 0.00 0.00 175.17 177.57 1qr1 n LEU 54 N 1.28 3.33 -4.09 1.23 -0.00 -1.26 -4.93 117.00 112.56 1qr1 n LEU 54 Ca -0.01 1.04 -0.14 0.00 -0.00 0.00 0.00 56.01 56.90 1qr1 n LEU 54 Cb 0.47 -1.43 -0.05 0.00 -0.00 0.00 0.00 43.42 42.40 1qr1 n LEU 54 CO 0.51 -0.16 0.11 -0.55 -0.00 0.00 0.00 177.39 177.30 1qr1 s SER 55 N 1.88 0.80 0.12 1.96 0.15 -1.24 -5.06 113.70 112.30 1qr1 s SER 55 Ca 0.82 -1.43 -0.10 0.00 0.70 0.00 0.00 55.95 55.94 1qr1 s SER 55 Cb -0.65 0.63 0.00 0.00 -1.71 0.00 0.00 66.02 64.30 1qr1 s SER 55 CO 0.41 -1.25 0.25 0.72 1.20 0.00 0.00 173.24 174.57 1qr1 s PHE 56 N -3.23 0.15 0.64 3.44 -0.12 -1.26 -1.81 117.98 115.78 1qr1 s PHE 56 Ca 0.31 -0.55 -0.07 0.00 -0.05 0.00 0.00 56.93 56.57 1qr1 s PHE 56 Cb 0.00 -0.00 0.14 0.00 -0.63 0.00 0.00 43.02 42.53 1qr1 s PHE 56 CO 0.19 -0.62 0.87 0.43 -0.05 0.00 0.00 175.22 176.04 1qr1 n SER 57 N -0.13 0.49 0.23 1.98 7.64 -0.11 -4.92 113.62 118.80 1qr1 n SER 57 Ca -0.13 -1.57 0.06 0.00 1.01 0.00 0.00 58.87 58.24 1qr1 n SER 57 Cb 0.63 -0.63 0.54 0.00 -1.01 0.00 0.00 64.21 63.74 1qr1 n SER 57 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 1qr1 h LYS 58 N 0.00 0.01 -0.34 1.43 3.64 -2.03 -1.51 116.57 117.77 1qr1 h LYS 58 Ca -0.28 -0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.09 1qr1 h LYS 58 Cb 0.89 -0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.71 1qr1 h LYS 58 CO 0.24 0.13 0.00 -0.40 -2.27 0.00 0.00 179.45 177.15 1qr1 n ASP 59 N -4.39 1.43 0.00 4.20 5.68 -1.26 -4.89 116.55 117.32 1qr1 n ASP 59 Ca -0.03 -2.05 0.00 0.00 -0.50 0.00 0.00 54.79 52.22 1qr1 n ASP 59 Cb 0.20 -0.22 0.00 0.00 -1.14 0.00 0.00 41.12 39.96 1qr1 n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1qr1 n TRP 60 N 0.18 0.00 -2.31 2.11 7.02 -0.57 -5.02 117.44 118.85 1qr1 n TRP 60 Ca 0.08 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.18 1qr1 n TRP 60 Cb 0.25 -0.14 -0.02 0.00 -2.42 0.00 0.00 31.31 28.98 1qr1 n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1qr1 s SER 61 N -3.42 6.39 0.53 -0.99 1.04 -1.26 -4.66 113.70 111.33 1qr1 s SER 61 Ca 0.00 2.28 -0.11 0.00 0.48 0.00 0.00 55.95 58.60 1qr1 s SER 61 Cb 0.00 -2.60 -0.05 0.00 0.10 0.00 0.00 66.02 63.46 1qr1 s SER 61 CO 0.00 -0.76 0.92 -0.36 0.98 0.00 0.00 173.24 174.01 1qr1 s PHE 62 N -1.51 3.55 -0.13 5.02 0.08 -0.36 -0.93 117.98 123.69 1qr1 s PHE 62 Ca 0.60 1.17 -0.13 0.00 0.12 0.00 0.00 56.93 58.69 1qr1 s PHE 62 Cb -0.28 -2.59 0.03 0.00 -0.57 0.00 0.00 43.02 39.62 1qr1 s PHE 62 CO 0.35 -0.42 0.36 1.52 -0.10 0.00 0.00 175.22 176.92 1qr1 s TYR 63 N -2.82 -0.39 -0.00 0.36 -0.85 -0.75 -1.33 117.35 111.56 1qr1 s TYR 63 Ca 0.53 0.95 -0.06 0.00 -0.52 0.00 0.00 57.07 57.97 1qr1 s TYR 63 Cb -0.10 0.13 0.00 0.00 0.38 0.00 0.00 41.96 42.37 1qr1 s TYR 63 CO 0.43 -0.20 0.12 -0.51 -1.52 0.00 0.00 175.55 173.88 1qr1 s LEU 64 N 0.15 1.62 -0.22 -3.49 1.43 -0.07 -3.66 118.68 114.44 1qr1 s LEU 64 Ca -0.00 -0.17 0.02 0.00 -1.03 0.00 0.00 54.13 52.95 1qr1 s LEU 64 Cb -0.03 0.58 0.04 0.00 0.03 0.00 0.00 46.19 46.81 1qr1 s LEU 64 CO 0.01 -0.32 -0.15 -0.22 0.23 0.00 0.00 176.35 175.90 1qr1 s LEU 65 N -1.18 2.80 -0.01 1.79 2.96 -1.26 -1.55 118.68 122.23 1qr1 s LEU 65 Ca -0.13 -0.99 -0.03 0.00 -0.22 0.00 0.00 54.13 52.77 1qr1 s LEU 65 Cb -0.07 -1.53 -0.04 0.00 0.50 0.00 0.00 46.19 45.05 1qr1 s LEU 65 CO 0.01 -0.09 0.17 -0.31 -1.32 0.00 0.00 176.35 174.81 1qr1 s TYR 66 N 1.21 3.53 0.01 5.38 1.51 -0.54 -0.31 117.35 128.15 1qr1 s TYR 66 Ca -0.01 0.35 -0.28 0.00 -1.01 0.00 0.00 57.07 56.12 1qr1 s TYR 66 Cb -0.16 -1.83 0.08 0.00 -0.11 0.00 0.00 41.96 39.94 1qr1 s TYR 66 CO -0.09 0.64 0.69 1.52 -1.11 0.00 0.00 175.55 177.21 1qr1 s TYR 67 N -1.30 -0.59 -0.03 2.71 -0.85 0.46 -1.11 117.35 116.65 1qr1 s TYR 67 Ca 0.26 0.80 -0.20 0.00 -0.52 0.00 0.00 57.07 57.41 1qr1 s TYR 67 Cb -0.13 0.47 0.04 0.00 0.38 0.00 0.00 41.96 42.72 1qr1 s TYR 67 CO 0.18 -0.66 0.43 -0.08 -1.52 0.00 0.00 175.55 173.89 1qr1 s THR 68 N -2.07 0.04 0.39 -3.49 -1.32 -0.63 -1.99 115.64 106.57 1qr1 s THR 68 Ca -0.06 -0.32 -0.26 0.00 -1.21 0.00 0.00 61.69 59.84 1qr1 s THR 68 Cb -0.00 -0.74 -0.09 0.00 -1.51 0.00 0.00 72.50 70.16 1qr1 s THR 68 CO 0.01 -0.18 1.22 -1.61 -2.21 0.00 0.00 174.62 171.85 1qr1 s GLU 69 N -1.29 4.06 0.05 7.08 2.02 -1.26 -0.23 118.70 129.13 1qr1 s GLU 69 Ca -0.13 1.96 -0.27 0.00 0.02 0.00 0.00 54.97 56.56 1qr1 s GLU 69 Cb -0.04 -2.75 0.09 0.00 0.10 0.00 0.00 34.13 31.54 1qr1 s GLU 69 CO 0.06 -0.35 0.76 -0.59 0.02 0.00 0.00 175.26 175.16 1qr1 s PHE 70 N -1.33 -0.46 -0.38 1.61 -0.71 0.06 -4.82 117.98 111.95 1qr1 s PHE 70 Ca 0.56 0.38 0.04 0.00 -1.04 0.00 0.00 56.93 56.86 1qr1 s PHE 70 Cb -0.34 0.53 0.11 0.00 -1.21 0.00 0.00 43.02 42.11 1qr1 s PHE 70 CO 0.43 -0.66 0.10 0.99 -1.34 0.00 0.00 175.22 174.74 1qr1 s THR 71 N -3.06 2.21 0.79 -4.49 2.01 -1.26 0.14 115.64 111.98 1qr1 s THR 71 Ca 0.01 -2.49 -0.15 0.00 0.31 0.00 0.00 61.69 59.37 1qr1 s THR 71 Cb -0.01 -2.61 -0.01 0.00 0.01 0.00 0.00 72.50 69.88 1qr1 s THR 71 CO -0.08 -0.66 0.55 -0.81 -0.69 0.00 0.00 174.62 172.94 1qr1 n PRO 72 N 4.03 0.16 -4.11 4.92 -0.04 -1.26 -4.74 135.00 133.97 1qr1 n PRO 72 Ca 0.04 0.10 -0.10 0.00 -0.04 0.00 0.00 63.50 63.50 1qr1 n PRO 72 Cb 0.40 -1.89 -0.09 0.00 -0.04 0.00 0.00 33.50 31.88 1qr1 n PRO 72 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 1qr1 s THR 73 N -2.04 0.05 0.18 0.52 2.01 -1.26 -1.97 115.64 113.13 1qr1 s THR 73 Ca 0.64 -1.78 -0.07 0.00 0.31 0.00 0.00 61.69 60.80 1qr1 s THR 73 Cb -0.31 -2.18 -0.03 0.00 0.01 0.00 0.00 72.50 70.00 1qr1 s THR 73 CO 0.60 -0.22 1.53 -0.08 -0.69 0.00 0.00 174.62 175.76 1qr1 h GLU 74 N 2.64 0.79 0.00 4.92 4.81 -1.97 -3.34 114.58 122.43 1qr1 h GLU 74 Ca -0.34 -0.41 -0.02 0.00 -0.13 0.00 0.00 59.36 58.47 1qr1 h GLU 74 Cb 1.23 0.01 -0.00 0.00 0.63 0.00 0.00 28.75 30.62 1qr1 h GLU 74 CO 0.52 1.04 -1.80 1.63 -0.73 0.00 0.00 179.01 179.66 1qr1 n LYS 75 N -4.04 0.65 -2.06 1.92 4.76 -1.26 -4.96 118.16 113.17 1qr1 n LYS 75 Ca -0.02 -0.12 -0.41 0.00 -2.87 0.00 0.00 58.31 54.89 1qr1 n LYS 75 Cb 0.53 -1.59 -0.02 0.00 -1.84 0.00 0.00 35.03 32.11 1qr1 n LYS 75 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 1qr1 s ASP 76 N -4.76 6.70 -0.15 4.39 1.01 -1.26 -5.01 116.67 117.60 1qr1 s ASP 76 Ca -0.06 2.68 -0.04 0.00 0.71 0.00 0.00 52.55 55.84 1qr1 s ASP 76 Cb 0.13 -2.64 -0.03 0.00 1.01 0.00 0.00 42.92 41.39 1qr1 s ASP 76 CO 0.88 -0.63 -0.02 -0.70 0.21 0.00 0.00 175.17 174.91 1qr1 s GLU 77 N -1.11 3.64 0.13 8.23 2.12 -1.26 -4.78 118.70 125.67 1qr1 s GLU 77 Ca 0.54 -0.49 0.07 0.00 0.36 0.00 0.00 54.97 55.45 1qr1 s GLU 77 Cb -0.41 -2.94 -0.04 0.00 0.26 0.00 0.00 34.13 31.01 1qr1 s GLU 77 CO 0.49 0.29 -0.17 0.71 -0.54 0.00 0.00 175.26 176.04 1qr1 s TYR 78 N 0.23 1.61 0.18 5.30 1.51 -1.26 0.54 117.35 125.46 1qr1 s TYR 78 Ca -0.01 -0.48 -0.20 0.00 -1.01 0.00 0.00 57.07 55.36 1qr1 s TYR 78 Cb -0.14 -0.84 0.04 0.00 -0.11 0.00 0.00 41.96 40.91 1qr1 s TYR 78 CO 0.02 0.21 0.55 0.00 -1.11 0.00 0.00 175.55 175.23 1qr1 s ALA 79 N -1.78 -1.22 -0.09 3.71 0.00 -0.53 -0.62 121.76 121.23 1qr1 s ALA 79 Ca 0.09 0.08 0.03 0.00 0.00 0.00 0.00 51.96 52.15 1qr1 s ALA 79 Cb -0.07 0.84 -0.02 0.00 0.00 0.00 0.00 23.12 23.87 1qr1 s ALA 79 CO 0.04 -0.79 -0.17 0.00 0.00 0.00 0.00 175.76 174.85 1qr1 s ARG 81 N -0.05 3.13 -0.02 0.00 3.52 0.53 -1.70 118.95 124.38 1qr1 s ARG 81 Ca -0.04 -0.81 0.06 0.00 -0.13 0.00 0.00 55.73 54.80 1qr1 s ARG 81 Cb -0.14 -2.47 -0.01 0.00 -1.56 0.00 0.00 34.95 30.77 1qr1 s ARG 81 CO 0.04 0.09 -0.18 0.08 -0.81 0.00 0.00 175.30 174.52 1qr1 s VAL 82 N 0.59 1.44 0.04 7.11 1.01 0.08 -1.05 120.40 129.62 1qr1 s VAL 82 Ca -0.11 -0.78 0.04 0.00 0.00 0.00 0.00 61.98 61.13 1qr1 s VAL 82 Cb -0.16 -1.20 -0.02 0.00 0.00 0.00 0.00 36.38 34.99 1qr1 s VAL 82 CO 0.03 0.41 -0.12 0.21 0.00 0.00 0.00 175.10 175.64 1qr1 s ASN 83 N -0.39 1.37 0.11 3.32 2.47 -0.32 -0.23 114.94 121.27 1qr1 s ASN 83 Ca 0.06 -0.45 -0.25 0.00 0.42 0.00 0.00 52.86 52.65 1qr1 s ASN 83 Cb -0.07 -0.07 0.08 0.00 -1.45 0.00 0.00 41.25 39.74 1qr1 s ASN 83 CO -0.00 -0.02 0.70 -2.28 -3.72 0.00 0.00 177.10 171.77 1qr1 s HIS 84 N -0.91 -0.46 0.18 0.43 5.65 -1.26 -1.59 115.29 117.32 1qr1 s HIS 84 Ca -0.01 0.27 0.30 0.00 0.25 0.00 0.00 55.06 55.86 1qr1 s HIS 84 Cb -0.08 0.56 1.62 0.00 -1.18 0.00 0.00 32.58 33.50 1qr1 s HIS 84 CO 0.01 -0.77 1.90 -0.39 -0.65 0.00 0.00 174.74 174.85 1qr1 h VAL 85 N 2.00 0.00 -0.13 0.89 -1.51 -1.95 -1.60 116.25 113.94 1qr1 h VAL 85 Ca -0.30 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.17 1qr1 h VAL 85 Cb 1.29 0.66 0.00 0.00 -2.13 0.00 0.00 31.29 31.11 1qr1 h VAL 85 CO 0.35 0.00 0.00 0.35 -1.23 0.00 0.00 177.57 177.04 1qr1 n THR 86 N -2.57 0.16 -5.08 7.19 -2.24 -1.26 -4.86 114.28 105.62 1qr1 n THR 86 Ca -0.02 -0.31 -0.32 0.00 -2.27 0.00 0.00 64.05 61.13 1qr1 n THR 86 Cb 0.09 0.37 -0.16 0.00 -2.10 0.00 0.00 70.33 68.53 1qr1 n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1qr1 s LEU 87 N -1.66 2.31 0.20 3.22 1.43 -0.61 -4.97 118.68 118.61 1qr1 s LEU 87 Ca 0.33 -0.46 -0.08 0.00 -1.03 0.00 0.00 54.13 52.90 1qr1 s LEU 87 Cb 0.18 -1.47 0.13 0.00 0.03 0.00 0.00 46.19 45.06 1qr1 s LEU 87 CO 0.28 0.19 1.73 0.28 0.23 0.00 0.00 176.35 179.06 1qr1 h SER 88 N 6.51 1.09 -4.65 2.29 0.02 -1.89 -3.45 113.55 113.48 1qr1 h SER 88 Ca -0.25 -0.22 -0.32 0.00 -0.84 0.00 0.00 61.79 60.16 1qr1 h SER 88 Cb 1.22 -0.29 -0.15 0.00 0.14 0.00 0.00 62.40 63.32 1qr1 h SER 88 CO 0.50 1.02 -0.63 -1.10 -1.14 0.00 0.00 176.83 175.49 1qr1 s GLN 89 N -5.36 1.31 0.22 3.45 1.11 -1.26 -5.12 119.66 114.02 1qr1 s GLN 89 Ca -0.12 -1.69 -0.32 0.00 0.01 0.00 0.00 55.36 53.24 1qr1 s GLN 89 Cb 0.15 -0.19 -0.12 0.00 -1.01 0.00 0.00 33.01 31.84 1qr1 s GLN 89 CO 0.85 -0.27 1.71 -2.30 0.01 0.00 0.00 175.29 175.29 1qr1 n PRO 90 N -0.39 2.77 -3.31 2.91 -0.02 -1.26 -4.91 135.00 130.79 1qr1 n PRO 90 Ca -0.01 1.00 -0.39 0.00 -2.02 0.00 0.00 63.50 62.08 1qr1 n PRO 90 Cb 0.66 -2.84 -0.07 0.00 -0.02 0.00 0.00 33.50 31.23 1qr1 n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1qr1 s LYS 91 N 0.99 4.19 -0.16 -0.52 2.20 0.68 -4.87 119.74 122.26 1qr1 s LYS 91 Ca 0.74 0.32 -0.01 0.00 -0.36 0.00 0.00 55.97 56.66 1qr1 s LYS 91 Cb -0.51 -3.54 -0.01 0.00 -1.51 0.00 0.00 37.83 32.26 1qr1 s LYS 91 CO 0.34 -0.08 -0.11 0.42 -0.36 0.00 0.00 175.35 175.55 1qr1 s ILE 92 N 1.43 3.05 -0.08 5.43 1.01 -1.26 -0.74 121.20 130.04 1qr1 s ILE 92 Ca 0.22 -0.64 0.02 0.00 0.00 0.00 0.00 60.65 60.24 1qr1 s ILE 92 Cb -0.15 -2.31 0.02 0.00 0.01 0.00 0.00 42.46 40.03 1qr1 s ILE 92 CO 0.09 0.50 -0.11 0.54 0.00 0.00 0.00 174.94 175.96 1qr1 s VAL 93 N 0.70 1.08 0.53 2.92 0.11 -0.69 -4.99 120.40 120.07 1qr1 s VAL 93 Ca -0.06 -0.42 -0.18 0.00 -2.93 0.00 0.00 61.98 58.40 1qr1 s VAL 93 Cb -0.15 -1.02 -0.07 0.00 -1.53 0.00 0.00 36.38 33.61 1qr1 s VAL 93 CO 0.02 0.35 1.03 -0.54 -3.33 0.00 0.00 175.10 172.63 1qr1 s LYS 94 N 0.93 3.67 0.00 1.54 1.02 -1.26 -1.32 119.74 124.32 1qr1 s LYS 94 Ca -0.10 1.20 -0.27 0.00 0.02 0.00 0.00 55.97 56.83 1qr1 s LYS 94 Cb -0.15 -2.08 -0.04 0.00 -0.52 0.00 0.00 37.83 35.04 1qr1 s LYS 94 CO 0.01 -0.52 0.85 -0.46 -0.92 0.00 0.00 175.35 174.30 1qr1 s TRP 95 N -2.31 3.67 -0.18 3.18 -0.00 0.21 -4.86 118.94 118.65 1qr1 s TRP 95 Ca 0.64 1.53 -0.00 0.00 -0.00 0.00 0.00 56.10 58.27 1qr1 s TRP 95 Cb -0.14 -2.96 0.04 0.00 -0.00 0.00 0.00 33.47 30.41 1qr1 s TRP 95 CO 0.28 0.10 -0.07 0.34 -0.00 0.00 0.00 176.95 177.61 1qr1 s ASP 96 N 0.61 3.05 0.67 5.86 -1.08 -1.26 -4.75 116.67 119.76 1qr1 s ASP 96 Ca 0.44 -0.76 0.39 0.00 -0.52 0.00 0.00 52.55 52.11 1qr1 s ASP 96 Cb -0.20 -1.02 2.13 0.00 -1.46 0.00 0.00 42.92 42.36 1qr1 s ASP 96 CO 0.24 -0.17 2.20 0.08 0.52 0.00 0.00 175.17 178.04 1qr1 h ARG 97 N 8.07 0.00 -0.65 4.34 0.11 -1.96 -0.48 114.38 123.81 1qr1 h ARG 97 Ca -0.25 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.83 1qr1 h ARG 97 Cb 1.11 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.19 1qr1 h ARG 97 CO 0.43 0.00 0.00 -0.25 0.10 0.00 0.00 179.97 180.25 1qr1 n ASP 98 N -3.03 3.91 0.00 0.08 8.00 -1.26 -4.81 116.55 119.44 1qr1 n ASP 98 Ca -0.03 -2.46 0.00 0.00 0.71 0.00 0.00 54.79 53.01 1qr1 n ASP 98 Cb 0.19 -0.55 0.00 0.00 -0.02 0.00 0.00 41.12 40.74 1qr1 n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04