#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1bqh s GLN 2 N 0.00 3.37 -0.03 6.28 -1.52 -1.26 -4.78 119.66 121.71 1bqh s GLN 2 Ca 0.00 -0.40 -0.03 0.00 -1.95 0.00 0.00 55.36 52.98 1bqh s GLN 2 Cb 0.00 -3.03 0.01 0.00 -0.22 0.00 0.00 33.01 29.76 1bqh s GLN 2 CO 0.00 0.64 0.09 0.15 -0.25 0.00 0.00 175.29 175.92 1bqh s LYS 3 N -2.13 0.12 -0.08 2.91 1.02 -1.25 -5.01 119.74 115.32 1bqh s LYS 3 Ca 0.30 0.10 -0.18 0.00 0.02 0.00 0.00 55.97 56.20 1bqh s LYS 3 Cb -0.13 0.05 -0.05 0.00 -0.52 0.00 0.00 37.83 37.19 1bqh s LYS 3 CO 0.22 -0.02 0.50 -0.08 -0.92 0.00 0.00 175.35 175.05 1bqh s THR 4 N -0.02 5.11 0.69 2.17 -1.32 -1.23 -3.55 115.64 117.49 1bqh s THR 4 Ca -0.01 1.01 -0.17 0.00 -1.21 0.00 0.00 61.69 61.32 1bqh s THR 4 Cb -0.01 -3.83 -0.02 0.00 -1.51 0.00 0.00 72.50 67.13 1bqh s THR 4 CO 0.00 0.38 0.88 -2.65 -2.21 0.00 0.00 174.62 171.02 1bqh n PRO 5 N 3.23 0.56 -3.91 7.08 -0.02 -1.22 -4.49 135.00 136.23 1bqh n PRO 5 Ca -0.08 0.24 -0.28 0.00 -2.02 0.00 0.00 63.50 61.36 1bqh n PRO 5 Cb 0.52 -2.13 -0.17 0.00 -0.02 0.00 0.00 33.50 31.70 1bqh n PRO 5 CO 0.00 0.00 0.00 -0.65 1.98 0.00 0.00 175.50 176.83 1bqh s GLN 6 N -3.08 1.57 0.13 -0.52 -1.52 0.18 -4.94 119.66 111.48 1bqh s GLN 6 Ca 0.73 -0.48 0.06 0.00 -1.95 0.00 0.00 55.36 53.71 1bqh s GLN 6 Cb -0.36 -1.95 -0.04 0.00 -0.22 0.00 0.00 33.01 30.44 1bqh s GLN 6 CO 0.51 -0.38 0.02 0.42 -0.25 0.00 0.00 175.29 175.61 1bqh s ILE 7 N 1.62 3.98 -0.17 1.08 1.01 -1.26 -0.90 121.20 126.56 1bqh s ILE 7 Ca 0.02 -1.16 -0.05 0.00 0.00 0.00 0.00 60.65 59.46 1bqh s ILE 7 Cb -0.14 -2.95 0.08 0.00 0.01 0.00 0.00 42.46 39.45 1bqh s ILE 7 CO -0.08 0.00 0.31 -1.10 0.00 0.00 0.00 174.94 174.08 1bqh s GLN 8 N -2.65 0.22 -0.38 2.79 -0.21 -1.09 -5.01 119.66 113.32 1bqh s GLN 8 Ca 0.27 0.75 -0.08 0.00 0.02 0.00 0.00 55.36 56.31 1bqh s GLN 8 Cb -0.11 -0.10 0.06 0.00 1.00 0.00 0.00 33.01 33.86 1bqh s GLN 8 CO 0.19 -0.36 0.19 0.08 -2.12 0.00 0.00 175.29 173.28 1bqh s VAL 9 N 2.48 4.09 0.29 1.09 1.01 -1.26 -1.28 120.40 126.81 1bqh s VAL 9 Ca 0.02 -1.25 0.02 0.00 0.00 0.00 0.00 61.98 60.78 1bqh s VAL 9 Cb -0.13 -3.41 -0.03 0.00 0.00 0.00 0.00 36.38 32.81 1bqh s VAL 9 CO -0.11 -0.36 0.29 -0.72 0.00 0.00 0.00 175.10 174.20 1bqh s TYR 10 N 1.42 1.39 0.03 5.22 1.13 -0.93 -4.20 117.35 121.42 1bqh s TYR 10 Ca 0.01 -1.47 0.04 0.00 -1.41 0.00 0.00 57.07 54.24 1bqh s TYR 10 Cb -0.21 -0.51 -0.04 0.00 -1.10 0.00 0.00 41.96 40.11 1bqh s TYR 10 CO 0.03 -0.87 -0.05 -1.54 -2.51 0.00 0.00 175.55 170.61 1bqh s SER 11 N -3.27 4.73 0.07 -0.18 1.04 -1.26 0.24 113.70 115.06 1bqh s SER 11 Ca 0.37 -0.16 -0.34 0.00 0.48 0.00 0.00 55.95 56.30 1bqh s SER 11 Cb 0.03 -1.10 -0.17 0.00 0.10 0.00 0.00 66.02 64.88 1bqh s SER 11 CO 0.21 0.25 1.52 -0.09 0.98 0.00 0.00 173.24 176.11 1bqh h ARG 12 N 4.20 -0.96 -6.15 4.02 2.43 -1.56 -3.44 114.38 112.92 1bqh h ARG 12 Ca -0.48 0.07 -0.53 0.00 -0.81 0.00 0.00 59.98 58.22 1bqh h ARG 12 Cb 1.17 0.22 -0.04 0.00 -0.42 0.00 0.00 29.97 30.90 1bqh h ARG 12 CO 0.55 -0.64 -0.50 -1.01 -1.51 0.00 0.00 179.97 176.85 1bqh s HIS 13 N -5.66 3.30 0.15 2.20 3.76 -1.26 -5.05 115.29 112.73 1bqh s HIS 13 Ca -0.17 0.01 -0.32 0.00 -0.15 0.00 0.00 55.06 54.43 1bqh s HIS 13 Cb 0.04 -1.55 -0.17 0.00 1.11 0.00 0.00 32.58 32.00 1bqh s HIS 13 CO 0.56 0.51 0.80 -0.35 -0.85 0.00 0.00 174.74 175.40 1bqh n PRO 14 N -0.73 0.30 -2.06 8.40 -0.04 -1.26 -4.87 135.00 134.74 1bqh n PRO 14 Ca -0.08 0.10 -0.37 0.00 -0.04 0.00 0.00 63.50 63.12 1bqh n PRO 14 Cb 0.55 -1.34 0.02 0.00 -0.04 0.00 0.00 33.50 32.70 1bqh n PRO 14 CO 0.00 0.00 0.00 -1.25 -0.04 0.00 0.00 175.50 174.21 1bqh s PRO 15 N -0.71 3.28 -0.30 0.54 0.04 -1.26 -5.02 135.00 131.57 1bqh s PRO 15 Ca 0.72 1.88 -0.06 0.00 0.04 0.00 0.00 61.00 63.58 1bqh s PRO 15 Cb -0.98 -2.15 0.19 0.00 0.04 0.00 0.00 34.50 31.59 1bqh s PRO 15 CO 0.56 -0.97 0.85 -2.00 0.04 0.00 0.00 177.00 175.48 1bqh s GLU 16 N -3.04 0.35 0.23 4.56 2.12 -1.26 -5.13 118.70 116.53 1bqh s GLU 16 Ca 0.72 0.50 -0.30 0.00 0.36 0.00 0.00 54.97 56.24 1bqh s GLU 16 Cb -0.31 0.26 -0.15 0.00 0.26 0.00 0.00 34.13 34.19 1bqh s GLU 16 CO 0.36 -0.49 1.13 0.09 -0.54 0.00 0.00 175.26 175.80 1bqh n ASN 17 N 5.37 1.50 0.00 -1.70 3.02 -1.26 -1.69 115.26 120.51 1bqh n ASN 17 Ca 0.01 1.16 0.00 0.00 -0.03 0.00 0.00 54.58 55.71 1bqh n ASN 17 Cb 0.54 -1.27 0.00 0.00 -0.61 0.00 0.00 39.78 38.44 1bqh n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1bqh n GLY 18 N 1.69 2.84 3.72 7.41 0.00 -0.21 -4.99 105.19 115.64 1bqh n GLY 18 Ca 0.12 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.76 1bqh n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1bqh s LYS 19 N -0.07 4.33 0.34 1.61 2.20 -0.68 -4.95 119.74 122.52 1bqh s LYS 19 Ca 0.00 0.44 -0.29 0.00 -0.36 0.00 0.00 55.97 55.76 1bqh s LYS 19 Cb 0.00 -3.43 -0.11 0.00 -1.51 0.00 0.00 37.83 32.78 1bqh s LYS 19 CO 0.00 0.17 1.45 -1.25 -0.36 0.00 0.00 175.35 175.36 1bqh s PRO 20 N 0.60 4.19 0.12 4.03 0.04 -1.26 -4.14 135.00 138.57 1bqh s PRO 20 Ca 0.26 2.45 -0.01 0.00 0.04 0.00 0.00 61.00 63.74 1bqh s PRO 20 Cb -0.15 -3.02 0.01 0.00 0.04 0.00 0.00 34.50 31.38 1bqh s PRO 20 CO 0.10 -0.45 0.17 -1.71 0.04 0.00 0.00 177.00 175.16 1bqh n ASN 21 N 1.01 -0.49 -4.12 6.66 2.85 0.88 -4.99 115.26 117.06 1bqh n ASN 21 Ca 0.02 -1.60 -0.29 0.00 -0.11 0.00 0.00 54.58 52.60 1bqh n ASN 21 Cb 0.40 0.89 -0.17 0.00 1.24 0.00 0.00 39.78 42.14 1bqh n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1bqh s ILE 22 N -2.58 1.68 -0.32 -1.44 1.01 -1.26 -0.75 121.20 117.53 1bqh s ILE 22 Ca 0.09 -0.78 -0.15 0.00 0.00 0.00 0.00 60.65 59.81 1bqh s ILE 22 Cb -0.01 -1.49 -0.02 0.00 0.01 0.00 0.00 42.46 40.96 1bqh s ILE 22 CO 0.06 0.48 0.35 -0.22 0.00 0.00 0.00 174.94 175.61 1bqh s LEU 23 N 0.62 4.32 0.46 2.97 2.96 -0.49 -1.24 118.68 128.28 1bqh s LEU 23 Ca -0.14 -0.10 -0.02 0.00 -0.22 0.00 0.00 54.13 53.65 1bqh s LEU 23 Cb -0.16 -2.34 -0.02 0.00 0.50 0.00 0.00 46.19 44.17 1bqh s LEU 23 CO 0.04 -0.28 0.71 0.20 -1.32 0.00 0.00 176.35 175.70 1bqh s ASN 24 N 1.72 6.03 -0.40 3.68 0.01 0.64 -1.98 114.94 124.64 1bqh s ASN 24 Ca 0.12 0.58 0.05 0.00 -0.71 0.00 0.00 52.86 52.90 1bqh s ASN 24 Cb -0.16 -1.89 0.17 0.00 0.41 0.00 0.00 41.25 39.77 1bqh s ASN 24 CO 0.11 -0.62 0.48 0.00 -1.51 0.00 0.00 177.10 175.56 1bqh s TYR 26 N 1.30 2.73 -0.22 0.00 5.04 -0.41 -2.07 117.35 123.74 1bqh s TYR 26 Ca 0.20 -0.13 -0.11 0.00 -2.44 0.00 0.00 57.07 54.59 1bqh s TYR 26 Cb -0.09 -4.16 -0.05 0.00 0.35 0.00 0.00 41.96 38.01 1bqh s TYR 26 CO -0.05 -1.46 0.16 0.08 -1.34 0.00 0.00 175.55 172.94 1bqh s VAL 27 N 4.09 5.37 0.30 3.14 1.01 -0.44 -2.69 120.40 131.18 1bqh s VAL 27 Ca 0.29 0.23 0.04 0.00 0.00 0.00 0.00 61.98 62.53 1bqh s VAL 27 Cb -0.13 -3.50 -0.03 0.00 0.00 0.00 0.00 36.38 32.71 1bqh s VAL 27 CO 0.17 0.38 0.20 0.42 0.00 0.00 0.00 175.10 176.27 1bqh s THR 28 N 0.75 0.13 -1.46 3.92 -4.23 -0.08 -0.63 115.64 114.04 1bqh s THR 28 Ca 0.09 -2.00 -0.09 0.00 -1.18 0.00 0.00 61.69 58.51 1bqh s THR 28 Cb -0.12 -2.50 0.04 0.00 1.34 0.00 0.00 72.50 71.26 1bqh s THR 28 CO 0.02 0.00 0.79 0.00 -0.54 0.00 0.00 174.62 174.89 1bqh n GLN 29 N -0.54 -5.32 -4.92 3.99 3.00 -0.73 0.47 117.38 113.33 1bqh n GLN 29 Ca 0.04 0.72 -0.31 0.00 -0.01 0.00 0.00 57.00 57.44 1bqh n GLN 29 Cb 0.64 -5.60 -0.14 0.00 0.00 0.00 0.00 30.24 25.14 1bqh n GLN 29 CO 0.00 0.00 0.00 -0.59 0.00 0.00 0.00 177.06 176.47 1bqh s PHE 30 N -3.18 2.40 -0.23 1.08 -0.71 -1.15 -3.41 117.98 112.78 1bqh s PHE 30 Ca 0.47 -0.37 -0.15 0.00 -1.04 0.00 0.00 56.93 55.85 1bqh s PHE 30 Cb -0.23 -1.44 0.07 0.00 -1.21 0.00 0.00 43.02 40.21 1bqh s PHE 30 CO 0.58 0.13 0.57 -1.58 -1.34 0.00 0.00 175.22 173.58 1bqh s HIS 31 N -0.79 -0.79 1.28 3.49 2.46 -1.23 -1.55 115.29 118.16 1bqh s HIS 31 Ca 0.12 1.70 -0.19 0.00 0.47 0.00 0.00 55.06 57.16 1bqh s HIS 31 Cb -0.10 0.40 0.32 0.00 -0.13 0.00 0.00 32.58 33.06 1bqh s HIS 31 CO 0.02 -0.40 1.01 -1.25 -2.47 0.00 0.00 174.74 171.65 1bqh s PRO 32 N 1.16 -1.84 0.62 2.88 0.05 -1.26 -3.75 135.00 132.86 1bqh s PRO 32 Ca -0.07 0.23 0.40 0.00 0.05 0.00 0.00 61.00 61.61 1bqh s PRO 32 Cb -0.06 -1.50 1.98 0.00 0.05 0.00 0.00 34.50 34.97 1bqh s PRO 32 CO -0.11 -4.18 2.21 -1.00 0.05 0.00 0.00 177.00 173.96 1bqh h PRO 33 N -2.93 0.00 -5.82 0.56 0.13 -1.99 -3.43 132.00 118.52 1bqh h PRO 33 Ca -0.48 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.12 1bqh h PRO 33 Cb 1.33 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.46 1bqh h PRO 33 CO 0.37 0.00 1.55 -1.01 -0.23 0.00 0.00 178.00 178.68 1bqh s HIS 34 N -3.94 1.14 0.01 1.56 3.76 -1.26 -4.93 115.29 111.64 1bqh s HIS 34 Ca -0.02 1.05 -0.02 0.00 -0.15 0.00 0.00 55.06 55.91 1bqh s HIS 34 Cb 0.11 -3.77 -0.01 0.00 1.11 0.00 0.00 32.58 30.02 1bqh s HIS 34 CO 0.47 -3.27 0.02 -1.50 -0.85 0.00 0.00 174.74 169.61 1bqh s ILE 35 N 10.20 0.10 -0.19 0.60 2.07 -1.26 -4.42 121.20 128.30 1bqh s ILE 35 Ca 0.98 -0.82 0.01 0.00 -1.41 0.00 0.00 60.65 59.41 1bqh s ILE 35 Cb -0.25 -0.30 0.04 0.00 0.13 0.00 0.00 42.46 42.08 1bqh s ILE 35 CO 0.30 -0.45 -0.11 -0.70 -1.91 0.00 0.00 174.94 172.07 1bqh s GLU 36 N -1.39 2.07 -0.24 3.50 2.56 0.47 -4.97 118.70 120.71 1bqh s GLU 36 Ca -0.15 -0.79 0.01 0.00 0.00 0.00 0.00 54.97 54.04 1bqh s GLU 36 Cb -0.09 -2.36 0.04 0.00 2.00 0.00 0.00 34.13 33.72 1bqh s GLU 36 CO -0.00 -0.39 -0.12 0.42 -0.56 0.00 0.00 175.26 174.61 1bqh s ILE 37 N 1.41 2.31 0.13 -3.70 1.01 -1.26 0.12 121.20 121.23 1bqh s ILE 37 Ca -0.00 -1.35 0.07 0.00 0.00 0.00 0.00 60.65 59.37 1bqh s ILE 37 Cb -0.16 -2.23 -0.04 0.00 0.01 0.00 0.00 42.46 40.04 1bqh s ILE 37 CO -0.09 0.15 -0.03 -1.10 0.00 0.00 0.00 174.94 173.87 1bqh s GLN 38 N 1.19 2.34 -0.14 2.79 -0.21 -0.26 -4.98 119.66 120.39 1bqh s GLN 38 Ca -0.04 -1.02 -0.00 0.00 0.02 0.00 0.00 55.36 54.32 1bqh s GLN 38 Cb -0.18 -2.38 0.03 0.00 1.00 0.00 0.00 33.01 31.48 1bqh s GLN 38 CO -0.07 0.49 -0.10 -1.64 -2.12 0.00 0.00 175.29 171.85 1bqh s MET 39 N -2.56 1.85 0.04 2.91 -1.94 -1.26 -1.32 119.30 117.02 1bqh s MET 39 Ca 0.25 -0.47 0.07 0.00 -1.71 0.00 0.00 55.69 53.83 1bqh s MET 39 Cb -0.10 -1.93 -0.03 0.00 2.01 0.00 0.00 34.83 34.77 1bqh s MET 39 CO 0.17 -0.30 -0.16 -0.51 -0.01 0.00 0.00 175.02 174.21 1bqh s LEU 40 N 1.58 2.73 -0.24 -0.03 1.02 -0.74 -0.19 118.68 122.82 1bqh s LEU 40 Ca 0.04 -0.39 0.02 0.00 0.02 0.00 0.00 54.13 53.82 1bqh s LEU 40 Cb -0.13 -1.59 0.04 0.00 0.02 0.00 0.00 46.19 44.53 1bqh s LEU 40 CO -0.09 0.25 -0.12 -0.75 0.02 0.00 0.00 176.35 175.66 1bqh s LYS 41 N -1.53 2.53 -1.39 1.70 2.20 0.11 -2.24 119.74 121.12 1bqh s LYS 41 Ca 0.16 -1.15 -0.08 0.00 -0.36 0.00 0.00 55.97 54.54 1bqh s LYS 41 Cb -0.11 -2.83 0.03 0.00 -1.51 0.00 0.00 37.83 33.42 1bqh s LYS 41 CO 0.06 -0.45 0.98 0.09 -0.36 0.00 0.00 175.35 175.67 1bqh n ASN 42 N 4.52 -4.05 0.00 1.43 4.13 -0.31 -2.55 115.26 118.43 1bqh n ASN 42 Ca -0.16 -0.70 0.00 0.00 1.68 0.00 0.00 54.58 55.40 1bqh n ASN 42 Cb 0.45 -4.40 0.00 0.00 -1.54 0.00 0.00 39.78 34.29 1bqh n ASN 42 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1bqh n GLY 43 N -1.68 2.38 3.77 7.41 0.00 -1.26 -5.01 105.19 110.79 1bqh n GLY 43 Ca -0.09 -0.47 -0.38 0.00 0.00 0.00 0.00 46.02 45.08 1bqh n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1bqh s LYS 44 N 0.00 3.99 0.53 1.61 2.20 -1.06 -4.88 119.74 122.14 1bqh s LYS 44 Ca 0.00 1.93 -0.19 0.00 -0.36 0.00 0.00 55.97 57.34 1bqh s LYS 44 Cb 0.00 -2.67 -0.07 0.00 -1.51 0.00 0.00 37.83 33.58 1bqh s LYS 44 CO 0.00 -0.40 1.08 -1.59 -0.36 0.00 0.00 175.35 174.08 1bqh s LYS 45 N -2.31 3.53 0.13 4.03 -2.85 -1.26 0.10 119.74 121.10 1bqh s LYS 45 Ca 0.58 1.44 -0.15 0.00 -1.00 0.00 0.00 55.97 56.84 1bqh s LYS 45 Cb -0.33 -2.05 -0.07 0.00 -2.06 0.00 0.00 37.83 33.33 1bqh s LYS 45 CO 0.41 -0.67 0.54 0.42 0.10 0.00 0.00 175.35 176.15 1bqh s ILE 46 N -1.97 4.87 0.00 3.79 1.01 0.74 -4.78 121.20 124.85 1bqh s ILE 46 Ca 0.69 0.85 0.00 0.00 0.00 0.00 0.00 60.65 62.19 1bqh s ILE 46 Cb -0.19 -3.75 0.00 0.00 0.01 0.00 0.00 42.46 38.53 1bqh s ILE 46 CO 0.25 0.29 0.11 -0.81 0.00 0.00 0.00 174.94 174.78 1bqh n PRO 47 N 0.95 0.00 -2.06 2.79 -0.04 -1.26 -4.60 135.00 130.78 1bqh n PRO 47 Ca -0.06 0.00 -0.27 0.00 -0.04 0.00 0.00 63.50 63.12 1bqh n PRO 47 Cb 0.52 -0.46 -0.05 0.00 -0.04 0.00 0.00 33.50 33.46 1bqh n PRO 47 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 1bqh s LYS 48 N -0.21 2.55 -0.40 0.54 1.02 -1.26 -4.88 119.74 117.09 1bqh s LYS 48 Ca 0.00 -0.56 0.02 0.00 0.02 0.00 0.00 55.97 55.45 1bqh s LYS 48 Cb 0.00 -5.12 0.11 0.00 -0.52 0.00 0.00 37.83 32.30 1bqh s LYS 48 CO 0.00 -3.54 0.14 0.08 -0.92 0.00 0.00 175.35 171.11 1bqh s VAL 49 N 10.31 2.69 0.36 3.17 1.01 -1.26 -4.60 120.40 132.08 1bqh s VAL 49 Ca 0.69 -2.43 -0.26 0.00 0.00 0.00 0.00 61.98 59.98 1bqh s VAL 49 Cb -0.05 -2.91 -0.09 0.00 0.00 0.00 0.00 36.38 33.33 1bqh s VAL 49 CO 0.03 -0.67 1.14 -1.61 0.00 0.00 0.00 175.10 173.99 1bqh s GLU 50 N 0.75 4.26 -0.10 2.72 8.01 -1.07 -4.90 118.70 128.37 1bqh s GLU 50 Ca 0.11 1.80 0.01 0.00 0.01 0.00 0.00 54.97 56.90 1bqh s GLU 50 Cb -0.21 -2.82 0.02 0.00 -4.31 0.00 0.00 34.13 26.81 1bqh s GLU 50 CO -0.06 -0.13 -0.10 1.41 0.01 0.00 0.00 175.26 176.40 1bqh s MET 51 N -2.06 1.67 0.66 1.61 1.75 -1.26 -2.03 119.30 119.65 1bqh s MET 51 Ca 0.53 -0.34 -0.18 0.00 -1.25 0.00 0.00 55.69 54.46 1bqh s MET 51 Cb -0.30 -1.58 -0.00 0.00 2.84 0.00 0.00 34.83 35.78 1bqh s MET 51 CO 0.38 -0.17 1.25 -1.13 -0.65 0.00 0.00 175.02 174.71 1bqh n SER 52 N 4.55 1.82 -4.74 1.11 3.41 0.07 -4.95 113.62 114.89 1bqh n SER 52 Ca -0.16 0.80 -0.33 0.00 -0.26 0.00 0.00 58.87 58.91 1bqh n SER 52 Cb 0.51 -1.53 0.08 0.00 -0.26 0.00 0.00 64.21 63.01 1bqh n SER 52 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 1bqh s ASP 53 N -1.44 4.42 0.33 4.04 1.01 -1.26 -4.55 116.67 119.21 1bqh s ASP 53 Ca 0.81 2.18 -0.23 0.00 0.71 0.00 0.00 52.55 56.03 1bqh s ASP 53 Cb -0.37 -2.57 -0.10 0.00 1.01 0.00 0.00 42.92 40.89 1bqh s ASP 53 CO 0.42 -2.11 0.89 -0.32 0.21 0.00 0.00 175.17 174.26 1bqh s MET 54 N -4.10 4.40 -0.28 8.23 1.75 -1.26 -4.69 119.30 123.34 1bqh s MET 54 Ca 0.70 1.14 -0.18 0.00 -1.25 0.00 0.00 55.69 56.10 1bqh s MET 54 Cb -0.25 -2.65 0.10 0.00 2.84 0.00 0.00 34.83 34.88 1bqh s MET 54 CO 0.46 0.22 0.83 -1.54 -0.65 0.00 0.00 175.02 174.34 1bqh s SER 55 N -1.80 -0.72 0.70 1.11 1.04 -1.10 -5.04 113.70 107.89 1bqh s SER 55 Ca 0.52 1.20 -0.00 0.00 0.48 0.00 0.00 55.95 58.15 1bqh s SER 55 Cb -0.15 1.28 0.13 0.00 0.10 0.00 0.00 66.02 67.37 1bqh s SER 55 CO 0.20 -0.19 0.88 2.22 0.98 0.00 0.00 173.24 177.33 1bqh n PHE 56 N 3.65 -3.01 -4.47 5.02 -1.74 -1.26 -2.16 117.46 113.49 1bqh n PHE 56 Ca -0.18 -1.54 -0.23 0.00 -0.56 0.00 0.00 57.45 54.95 1bqh n PHE 56 Cb 0.58 -0.64 -0.10 0.00 1.52 0.00 0.00 39.48 40.83 1bqh n PHE 56 CO 0.00 0.00 0.00 -1.54 -0.56 0.00 0.00 176.76 174.66 1bqh s SER 57 N -4.57 3.07 0.66 5.98 1.04 0.97 -4.92 113.70 115.93 1bqh s SER 57 Ca 0.58 -1.21 0.12 0.00 0.48 0.00 0.00 55.95 55.93 1bqh s SER 57 Cb -0.03 -0.23 0.67 0.00 0.10 0.00 0.00 66.02 66.53 1bqh s SER 57 CO 0.39 -0.32 1.37 0.50 0.98 0.00 0.00 173.24 176.16 1bqh h LYS 58 N 2.18 0.00 -0.59 4.02 3.64 -2.01 3.09 116.57 126.89 1bqh h LYS 58 Ca -0.41 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 58.97 1bqh h LYS 58 Cb 1.24 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.06 1bqh h LYS 58 CO 0.69 0.00 0.00 -0.40 -2.27 0.00 0.00 179.45 177.47 1bqh n ASP 59 N -2.67 3.38 0.00 4.20 5.75 -1.26 -4.91 116.55 121.04 1bqh n ASP 59 Ca -0.01 -2.22 0.00 0.00 -0.01 0.00 0.00 54.79 52.56 1bqh n ASP 59 Cb 0.76 -0.45 0.00 0.00 -1.03 0.00 0.00 41.12 40.40 1bqh n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1bqh n TRP 60 N 0.88 0.00 -3.24 2.11 5.03 1.03 -5.00 117.44 118.25 1bqh n TRP 60 Ca 0.19 0.00 -0.32 0.00 3.03 0.00 0.00 57.50 60.39 1bqh n TRP 60 Cb 0.61 -0.71 -0.06 0.00 -1.03 0.00 0.00 31.31 30.12 1bqh n TRP 60 CO 0.00 0.00 0.00 -1.54 -0.03 0.00 0.00 177.69 176.12 1bqh s SER 61 N -2.55 6.73 0.47 -0.99 1.04 -1.24 -4.67 113.70 112.49 1bqh s SER 61 Ca 0.00 1.15 -0.01 0.00 0.48 0.00 0.00 55.95 57.57 1bqh s SER 61 Cb 0.00 -2.32 -0.00 0.00 0.10 0.00 0.00 66.02 63.80 1bqh s SER 61 CO 0.00 -0.15 0.70 -0.36 0.98 0.00 0.00 173.24 174.42 1bqh s PHE 62 N -1.90 3.22 0.07 5.02 0.40 -0.59 -0.02 117.98 124.18 1bqh s PHE 62 Ca 0.51 0.28 -0.21 0.00 -0.60 0.00 0.00 56.93 56.92 1bqh s PHE 62 Cb -0.11 -2.38 0.05 0.00 0.51 0.00 0.00 43.02 41.09 1bqh s PHE 62 CO 0.19 -0.43 0.49 1.52 0.70 0.00 0.00 175.22 177.69 1bqh s TYR 63 N -2.62 -0.38 -0.24 0.36 -0.85 -0.92 -1.77 117.35 110.94 1bqh s TYR 63 Ca 0.49 0.32 -0.27 0.00 -0.52 0.00 0.00 57.07 57.09 1bqh s TYR 63 Cb -0.10 0.34 0.11 0.00 0.38 0.00 0.00 41.96 42.69 1bqh s TYR 63 CO 0.39 -0.67 0.97 -1.50 -1.52 0.00 0.00 175.55 173.22 1bqh s ILE 64 N -2.85 0.00 -0.08 -3.49 2.07 0.20 -2.72 121.20 114.32 1bqh s ILE 64 Ca -0.03 0.00 -0.02 0.00 -1.41 0.00 0.00 60.65 59.19 1bqh s ILE 64 Cb -0.00 -1.00 -0.03 0.00 0.13 0.00 0.00 42.46 41.55 1bqh s ILE 64 CO -0.05 0.00 -0.00 -0.22 -1.91 0.00 0.00 174.94 172.76 1bqh s LEU 65 N -0.17 3.55 -0.05 8.50 2.96 -1.26 -1.33 118.68 130.88 1bqh s LEU 65 Ca 0.01 0.13 0.00 0.00 -0.22 0.00 0.00 54.13 54.05 1bqh s LEU 65 Cb -0.04 -1.81 0.02 0.00 0.50 0.00 0.00 46.19 44.87 1bqh s LEU 65 CO -0.02 0.38 -0.03 0.00 -1.32 0.00 0.00 176.35 175.35 1bqh s ALA 66 N -0.88 0.68 0.39 5.97 0.00 -0.88 -0.75 121.76 126.30 1bqh s ALA 66 Ca 0.13 -0.08 0.04 0.00 0.00 0.00 0.00 51.96 52.06 1bqh s ALA 66 Cb -0.11 -0.51 -0.03 0.00 0.00 0.00 0.00 23.12 22.47 1bqh s ALA 66 CO 0.02 -0.14 0.15 -3.38 0.00 0.00 0.00 175.76 172.42 1bqh s HIS 67 N 1.19 1.77 -0.28 0.00 -3.43 -0.86 0.39 115.29 114.07 1bqh s HIS 67 Ca -0.07 -1.34 -0.26 0.00 -0.80 0.00 0.00 55.06 52.59 1bqh s HIS 67 Cb -0.14 -1.08 0.16 0.00 -1.43 0.00 0.00 32.58 30.09 1bqh s HIS 67 CO -0.02 -0.39 1.25 -0.08 -2.00 0.00 0.00 174.74 173.51 1bqh s THR 68 N -3.26 0.00 0.44 -5.38 -1.32 -0.84 -2.60 115.64 102.68 1bqh s THR 68 Ca 0.26 0.00 -0.25 0.00 -1.21 0.00 0.00 61.69 60.49 1bqh s THR 68 Cb 0.03 -1.00 -0.08 0.00 -1.51 0.00 0.00 72.50 69.94 1bqh s THR 68 CO 0.16 0.00 1.35 -1.61 -2.21 0.00 0.00 174.62 172.31 1bqh s GLU 69 N -0.08 3.76 0.12 7.08 2.02 -1.26 -1.39 118.70 128.95 1bqh s GLU 69 Ca 0.05 2.24 -0.22 0.00 0.02 0.00 0.00 54.97 57.06 1bqh s GLU 69 Cb -0.04 -2.64 0.06 0.00 0.10 0.00 0.00 34.13 31.61 1bqh s GLU 69 CO -0.10 -0.70 0.56 -0.59 0.02 0.00 0.00 175.26 174.45 1bqh s PHE 70 N -1.26 -0.48 -0.26 1.61 -0.71 0.07 -4.84 117.98 112.11 1bqh s PHE 70 Ca 0.60 0.34 0.01 0.00 -1.04 0.00 0.00 56.93 56.85 1bqh s PHE 70 Cb -0.40 0.47 0.07 0.00 -1.21 0.00 0.00 43.02 41.95 1bqh s PHE 70 CO 0.51 -0.78 -0.03 0.99 -1.34 0.00 0.00 175.22 174.58 1bqh s THR 71 N -3.36 1.67 0.31 -4.49 2.01 -1.26 -0.09 115.64 110.44 1bqh s THR 71 Ca -0.01 -1.49 -0.29 0.00 0.31 0.00 0.00 61.69 60.22 1bqh s THR 71 Cb -0.00 -2.00 -0.13 0.00 0.01 0.00 0.00 72.50 70.38 1bqh s THR 71 CO -0.09 -0.24 1.34 -0.81 -0.69 0.00 0.00 174.62 174.13 1bqh n PRO 72 N 4.59 2.14 -4.34 4.92 -0.04 -1.26 -4.77 135.00 136.23 1bqh n PRO 72 Ca -0.08 0.75 -0.18 0.00 -0.04 0.00 0.00 63.50 63.95 1bqh n PRO 72 Cb 0.43 -2.37 -0.10 0.00 -0.04 0.00 0.00 33.50 31.42 1bqh n PRO 72 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 1bqh s THR 73 N -0.74 1.10 -2.42 0.52 2.01 -1.26 -1.05 115.64 113.81 1bqh s THR 73 Ca 0.59 -2.04 0.26 0.00 0.31 0.00 0.00 61.69 60.81 1bqh s THR 73 Cb -0.59 -2.37 0.53 0.00 0.01 0.00 0.00 72.50 70.09 1bqh s THR 73 CO 0.58 -0.31 1.70 -1.84 -0.69 0.00 0.00 174.62 174.05 1bqh n GLU 74 N -0.44 1.67 0.00 4.92 0.28 -1.26 -3.95 120.64 121.85 1bqh n GLU 74 Ca -0.05 -0.98 0.00 0.00 -0.16 0.00 0.00 57.16 55.97 1bqh n GLU 74 Cb 0.64 -1.45 0.00 0.00 1.43 0.00 0.00 31.44 32.06 1bqh n GLU 74 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 177.13 177.22 1bqh n THR 75 N 0.19 0.00 -3.24 3.84 -2.24 -1.26 -5.06 114.28 106.51 1bqh n THR 75 Ca 0.18 -0.23 -0.39 0.00 -2.27 0.00 0.00 64.05 61.34 1bqh n THR 75 Cb 0.34 1.45 -0.06 0.00 -2.10 0.00 0.00 70.33 69.96 1bqh n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1bqh s ASP 76 N -0.08 7.08 -0.06 3.42 1.01 -1.25 -5.07 116.67 121.72 1bqh s ASP 76 Ca 0.00 1.28 -0.03 0.00 0.71 0.00 0.00 52.55 54.51 1bqh s ASP 76 Cb 0.00 -2.37 -0.04 0.00 1.01 0.00 0.00 42.92 41.52 1bqh s ASP 76 CO 0.00 0.25 0.10 0.42 0.21 0.00 0.00 175.17 176.15 1bqh s THR 77 N -0.99 5.00 -0.01 -1.27 -4.23 -1.26 -4.76 115.64 108.12 1bqh s THR 77 Ca 0.30 -0.13 0.01 0.00 -1.18 0.00 0.00 61.69 60.70 1bqh s THR 77 Cb -0.20 -3.22 0.00 0.00 1.34 0.00 0.00 72.50 70.43 1bqh s THR 77 CO 0.19 0.50 -0.05 -0.31 -0.54 0.00 0.00 174.62 174.41 1bqh s TYR 78 N -1.09 0.48 0.26 3.99 1.51 -1.26 -1.17 117.35 120.08 1bqh s TYR 78 Ca 0.19 -0.09 -0.12 0.00 -1.01 0.00 0.00 57.07 56.04 1bqh s TYR 78 Cb -0.12 -0.35 -0.00 0.00 -0.11 0.00 0.00 41.96 41.38 1bqh s TYR 78 CO 0.09 -0.04 0.49 0.00 -1.11 0.00 0.00 175.55 174.98 1bqh s ALA 79 N 0.09 -0.16 -0.22 3.71 0.00 -0.95 -0.45 121.76 123.77 1bqh s ALA 79 Ca -0.01 -0.94 -0.01 0.00 0.00 0.00 0.00 51.96 51.01 1bqh s ALA 79 Cb -0.04 1.07 0.06 0.00 0.00 0.00 0.00 23.12 24.21 1bqh s ALA 79 CO -0.00 -0.85 0.01 0.00 0.00 0.00 0.00 175.76 174.91 1bqh s ARG 81 N 1.65 3.23 -0.20 0.00 3.52 -0.43 -1.98 118.95 124.74 1bqh s ARG 81 Ca -0.02 -0.53 -0.09 0.00 -0.13 0.00 0.00 55.73 54.96 1bqh s ARG 81 Cb -0.18 -4.11 -0.05 0.00 -1.56 0.00 0.00 34.95 29.06 1bqh s ARG 81 CO -0.09 -1.52 0.10 0.08 -0.81 0.00 0.00 175.30 173.07 1bqh s VAL 82 N 3.72 5.12 -0.12 7.11 1.01 -0.36 -1.10 120.40 135.77 1bqh s VAL 82 Ca 0.25 0.09 0.00 0.00 0.00 0.00 0.00 61.98 62.32 1bqh s VAL 82 Cb -0.15 -3.33 -0.01 0.00 0.00 0.00 0.00 36.38 32.89 1bqh s VAL 82 CO 0.15 0.44 -0.14 -0.75 0.00 0.00 0.00 175.10 174.81 1bqh s LYS 83 N 0.44 3.34 -0.11 2.72 2.20 0.33 -2.57 119.74 126.09 1bqh s LYS 83 Ca 0.06 -0.70 -0.17 0.00 -0.36 0.00 0.00 55.97 54.80 1bqh s LYS 83 Cb -0.12 -2.60 0.04 0.00 -1.51 0.00 0.00 37.83 33.64 1bqh s LYS 83 CO -0.00 0.23 0.44 -1.58 -0.36 0.00 0.00 175.35 174.07 1bqh s HIS 84 N 0.31 -0.42 0.45 4.03 2.46 -1.26 -0.40 115.29 120.46 1bqh s HIS 84 Ca -0.11 0.93 0.24 0.00 0.47 0.00 0.00 55.06 56.60 1bqh s HIS 84 Cb -0.16 0.18 1.26 0.00 -0.13 0.00 0.00 32.58 33.73 1bqh s HIS 84 CO 0.06 -0.32 1.81 -0.44 -2.47 0.00 0.00 174.74 173.37 1bqh h ASP 85 N 4.70 0.27 -0.09 9.88 3.32 -1.95 -0.69 116.42 131.87 1bqh h ASP 85 Ca -0.28 0.05 0.00 0.00 0.02 0.00 0.00 57.03 56.82 1bqh h ASP 85 Cb 1.17 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.72 1bqh h ASP 85 CO 0.29 0.07 0.00 -1.54 -1.72 0.00 0.00 179.24 176.34 1bqh n SER 86 N -4.45 0.58 -4.18 6.45 3.41 -1.26 -4.66 113.62 109.51 1bqh n SER 86 Ca 0.23 -1.78 -0.34 0.00 -0.26 0.00 0.00 58.87 56.72 1bqh n SER 86 Cb 0.94 -0.06 -0.15 0.00 -0.26 0.00 0.00 64.21 64.69 1bqh n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1bqh s MET 87 N -1.88 2.83 0.31 4.33 -1.94 -0.27 -4.92 119.30 117.76 1bqh s MET 87 Ca 0.17 -0.97 0.04 0.00 -1.71 0.00 0.00 55.69 53.22 1bqh s MET 87 Cb 0.09 -2.89 0.64 0.00 2.01 0.00 0.00 34.83 34.67 1bqh s MET 87 CO 0.13 -0.37 1.86 0.00 -0.01 0.00 0.00 175.02 176.63 1bqh h ALA 88 N 7.98 1.62 -3.83 3.03 0.00 -1.83 -3.41 119.26 122.82 1bqh h ALA 88 Ca -0.34 0.01 -0.42 0.00 0.00 0.00 0.00 54.91 54.16 1bqh h ALA 88 Cb 1.11 -0.19 -0.31 0.00 0.00 0.00 0.00 17.79 18.41 1bqh h ALA 88 CO 0.58 0.14 -0.78 -1.21 0.00 0.00 0.00 179.25 177.98 1bqh s GLU 89 N -5.85 0.90 -0.52 0.00 0.41 -1.26 -5.09 118.70 107.29 1bqh s GLU 89 Ca -0.11 -0.29 -0.27 0.00 -0.41 0.00 0.00 54.97 53.89 1bqh s GLU 89 Cb 0.22 -0.84 -0.09 0.00 -1.78 0.00 0.00 34.13 31.64 1bqh s GLU 89 CO 0.80 0.11 2.42 -0.35 -0.49 0.00 0.00 175.26 177.76 1bqh n PRO 90 N 3.26 1.01 -1.87 0.39 -0.04 -1.26 -4.91 135.00 131.58 1bqh n PRO 90 Ca -0.18 0.06 -0.42 0.00 -0.04 0.00 0.00 63.50 62.92 1bqh n PRO 90 Cb 0.55 -3.17 -0.03 0.00 -0.04 0.00 0.00 33.50 30.80 1bqh n PRO 90 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 1bqh s LYS 91 N 8.11 4.18 -0.38 0.54 2.20 -1.06 -4.78 119.74 128.55 1bqh s LYS 91 Ca 1.03 2.41 -0.05 0.00 -0.36 0.00 0.00 55.97 59.00 1bqh s LYS 91 Cb -0.34 -3.50 0.07 0.00 -1.51 0.00 0.00 37.83 32.56 1bqh s LYS 91 CO 0.30 -0.74 0.16 0.99 -0.36 0.00 0.00 175.35 175.71 1bqh s THR 92 N 2.34 3.64 -0.13 3.43 2.01 -1.26 -1.23 115.64 124.45 1bqh s THR 92 Ca 0.75 -1.53 -0.11 0.00 0.31 0.00 0.00 61.69 61.12 1bqh s THR 92 Cb -0.42 -3.24 -0.05 0.00 0.01 0.00 0.00 72.50 68.80 1bqh s THR 92 CO 0.33 -0.42 0.22 0.54 -0.69 0.00 0.00 174.62 174.61 1bqh s VAL 93 N 1.31 5.36 0.20 3.82 0.11 -0.84 -4.89 120.40 125.46 1bqh s VAL 93 Ca 0.02 0.40 -0.03 0.00 -2.93 0.00 0.00 61.98 59.43 1bqh s VAL 93 Cb -0.22 -3.53 -0.05 0.00 -1.53 0.00 0.00 36.38 31.06 1bqh s VAL 93 CO -0.00 0.51 0.42 -0.31 -3.33 0.00 0.00 175.10 172.39 1bqh s TYR 94 N -0.34 3.48 -0.01 1.54 1.51 -1.26 0.42 117.35 122.68 1bqh s TYR 94 Ca 0.15 0.49 -0.30 0.00 -1.01 0.00 0.00 57.07 56.40 1bqh s TYR 94 Cb -0.13 -1.97 -0.03 0.00 -0.11 0.00 0.00 41.96 39.72 1bqh s TYR 94 CO 0.04 0.36 1.04 -0.46 -1.11 0.00 0.00 175.55 175.42 1bqh s TRP 95 N -1.83 3.55 -0.27 2.71 -0.00 0.40 -4.79 118.94 118.72 1bqh s TRP 95 Ca 0.41 1.57 0.03 0.00 -0.00 0.00 0.00 56.10 58.10 1bqh s TRP 95 Cb -0.11 -3.21 0.07 0.00 -0.00 0.00 0.00 33.47 30.21 1bqh s TRP 95 CO 0.27 -0.39 -0.09 0.34 -0.00 0.00 0.00 176.95 177.09 1bqh s ASP 96 N 1.07 4.44 0.16 5.86 -1.08 -1.26 -4.84 116.67 121.03 1bqh s ASP 96 Ca 0.53 -1.48 -0.12 0.00 -0.52 0.00 0.00 52.55 50.96 1bqh s ASP 96 Cb -0.22 -1.53 0.17 0.00 -1.46 0.00 0.00 42.92 39.88 1bqh s ASP 96 CO 0.26 -0.22 1.06 -1.14 0.52 0.00 0.00 175.17 175.65 1bqh n ARG 97 N 4.43 -0.16 -0.22 4.34 0.63 -1.26 -0.44 116.66 123.98 1bqh n ARG 97 Ca -0.12 1.06 0.00 0.00 -0.92 0.00 0.00 57.85 57.87 1bqh n ARG 97 Cb 0.42 -1.57 0.00 0.00 0.45 0.00 0.00 32.46 31.76 1bqh n ARG 97 CO 0.00 0.00 0.00 -0.25 -2.51 0.00 0.00 177.63 174.87 1bqh n ASP 98 N -5.02 3.84 0.00 6.15 8.00 -1.26 -4.95 116.55 123.32 1bqh n ASP 98 Ca 0.07 -2.08 0.00 0.00 0.71 0.00 0.00 54.79 53.49 1bqh n ASP 98 Cb 0.28 -0.75 0.00 0.00 -0.02 0.00 0.00 41.12 40.63 1bqh n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04