#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2qr0 s VAL 14 N 0.00 2.73 -0.05 3.84 1.01 -1.26 -5.01 120.40 121.66 2qr0 s VAL 14 Ca 0.00 0.71 -0.23 0.00 0.00 0.00 0.00 61.98 62.46 2qr0 s VAL 14 Cb 0.00 -3.45 -0.04 0.00 0.00 0.00 0.00 36.38 32.89 2qr0 s VAL 14 CO 0.00 0.16 0.69 -0.69 0.00 0.00 0.00 175.10 175.26 2qr0 s VAL 15 N -0.96 5.01 0.70 2.92 1.01 -1.26 -5.06 120.40 122.75 2qr0 s VAL 15 Ca 0.50 1.43 -0.11 0.00 0.00 0.00 0.00 61.98 63.80 2qr0 s VAL 15 Cb -0.40 -4.03 0.01 0.00 0.00 0.00 0.00 36.38 31.96 2qr0 s VAL 15 CO 0.51 0.28 1.09 -0.54 0.00 0.00 0.00 175.10 176.44 2qr0 s LYS 16 N 0.62 2.95 0.13 2.72 1.02 -1.26 -4.88 119.74 121.04 2qr0 s LYS 16 Ca 0.37 0.52 -0.22 0.00 0.02 0.00 0.00 55.97 56.66 2qr0 s LYS 16 Cb -0.18 -2.03 -0.03 0.00 -0.52 0.00 0.00 37.83 35.08 2qr0 s LYS 16 CO 0.18 -0.99 1.68 0.35 -0.92 0.00 0.00 175.35 175.66 2qr0 h PHE 17 N -0.62 -0.28 -0.05 3.18 3.57 -2.00 -2.48 116.94 118.26 2qr0 h PHE 17 Ca -0.45 0.02 -0.02 0.00 3.53 0.00 0.00 57.97 61.05 2qr0 h PHE 17 Cb 1.24 0.15 -0.00 0.00 2.79 0.00 0.00 35.95 40.13 2qr0 h PHE 17 CO 0.53 -0.17 -0.05 0.52 -2.23 0.00 0.00 178.31 176.90 2qr0 h MET 18 N -0.13 0.07 -0.15 1.11 2.86 -2.00 -1.27 114.93 115.43 2qr0 h MET 18 Ca 0.09 -0.01 -0.11 0.00 -2.06 0.00 0.00 59.70 57.61 2qr0 h MET 18 Cb 0.26 -0.01 0.00 0.00 0.06 0.00 0.00 31.60 31.91 2qr0 h MET 18 CO -0.22 0.13 -0.34 -0.44 1.06 0.00 0.00 176.91 177.11 2qr0 h ASP 19 N 0.07 0.56 -0.29 1.22 3.32 -1.84 -2.80 116.42 116.66 2qr0 h ASP 19 Ca 0.02 -0.57 -0.03 0.00 0.02 0.00 0.00 57.03 56.47 2qr0 h ASP 19 Cb 0.14 -0.16 -0.01 0.00 0.22 0.00 0.00 39.33 39.52 2qr0 h ASP 19 CO 0.01 1.03 0.08 0.58 -1.72 0.00 0.00 179.24 179.21 2qr0 h VAL 20 N 0.12 1.21 0.09 -1.35 2.07 -0.98 -1.97 116.25 115.44 2qr0 h VAL 20 Ca 0.00 -0.70 0.01 0.00 0.82 0.00 0.00 66.70 66.83 2qr0 h VAL 20 Cb 0.94 1.12 -0.01 0.00 -1.52 0.00 0.00 31.29 31.83 2qr0 h VAL 20 CO 0.07 0.23 -0.11 0.22 0.02 0.00 0.00 177.57 178.00 2qr0 h TYR 21 N 0.30 -0.29 -0.60 1.57 5.03 -1.34 -1.26 116.97 120.37 2qr0 h TYR 21 Ca 0.09 0.00 -0.07 0.00 2.58 0.00 0.00 58.73 61.34 2qr0 h TYR 21 Cb 0.28 0.12 -0.03 0.00 1.55 0.00 0.00 36.73 38.65 2qr0 h TYR 21 CO 0.01 -0.17 0.11 1.96 -1.32 0.00 0.00 178.16 178.75 2qr0 h GLN 22 N -0.24 0.96 0.00 1.82 4.20 -1.45 -1.56 115.11 118.84 2qr0 h GLN 22 Ca 0.01 -0.23 -0.02 0.00 0.06 0.00 0.00 58.65 58.47 2qr0 h GLN 22 Cb 0.24 -0.13 -0.00 0.00 0.30 0.00 0.00 27.48 27.89 2qr0 h GLN 22 CO -0.05 0.88 -0.11 0.00 -0.67 0.00 0.00 178.83 178.87 2qr0 h ARG 23 N 0.91 0.00 -0.24 1.46 3.08 -1.27 -3.25 114.38 115.07 2qr0 h ARG 23 Ca 0.19 0.00 -0.03 0.00 0.07 0.00 0.00 59.98 60.20 2qr0 h ARG 23 Cb 0.37 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.40 2qr0 h ARG 23 CO 0.01 0.11 -0.01 -1.13 -1.07 0.00 0.00 179.97 177.88 2qr0 n SER 24 N -3.16 3.42 -4.86 7.04 3.41 -0.48 -4.98 113.62 114.00 2qr0 n SER 24 Ca 0.02 -3.17 -0.34 0.00 -0.26 0.00 0.00 58.87 55.12 2qr0 n SER 24 Cb 0.49 -0.55 -0.06 0.00 -0.26 0.00 0.00 64.21 63.83 2qr0 n SER 24 CO 0.00 0.00 0.00 -0.47 -0.16 0.00 0.00 175.04 174.41 2qr0 s TYR 25 N -2.92 3.55 -0.67 7.33 5.04 -0.63 -2.56 117.35 126.50 2qr0 s TYR 25 Ca 0.41 0.91 -0.36 0.00 -2.44 0.00 0.00 57.07 55.59 2qr0 s TYR 25 Cb 0.35 -2.26 -0.18 0.00 0.35 0.00 0.00 41.96 40.21 2qr0 s TYR 25 CO 0.06 0.42 2.39 0.00 -1.34 0.00 0.00 175.55 177.08 2qr0 s HIS 27 N 7.81 0.22 0.23 0.00 -3.43 -1.13 -4.77 115.29 114.21 2qr0 s HIS 27 Ca 1.23 -0.59 -0.30 0.00 -0.80 0.00 0.00 55.06 54.60 2qr0 s HIS 27 Cb -1.22 0.03 -0.09 0.00 -1.43 0.00 0.00 32.58 29.88 2qr0 s HIS 27 CO 0.54 -0.70 1.14 -1.25 -2.00 0.00 0.00 174.74 172.47 2qr0 s PRO 28 N -3.92 4.57 -0.01 -0.38 0.05 -1.26 -2.86 135.00 131.19 2qr0 s PRO 28 Ca 0.12 1.83 -0.09 0.00 0.05 0.00 0.00 61.00 62.90 2qr0 s PRO 28 Cb 0.03 -3.22 0.01 0.00 0.05 0.00 0.00 34.50 31.37 2qr0 s PRO 28 CO -0.04 0.08 0.19 -1.50 0.05 0.00 0.00 177.00 175.77 2qr0 s ILE 29 N -0.63 0.06 -0.20 0.56 2.07 -0.64 -4.91 121.20 117.51 2qr0 s ILE 29 Ca 0.48 -0.53 -0.28 0.00 -1.41 0.00 0.00 60.65 58.91 2qr0 s ILE 29 Cb -0.32 -0.45 -0.05 0.00 0.13 0.00 0.00 42.46 41.77 2qr0 s ILE 29 CO 0.39 -0.29 2.09 -0.70 -1.91 0.00 0.00 174.94 174.52 2qr0 s GLU 30 N -1.13 3.33 0.05 3.50 2.12 -1.26 -1.89 118.70 123.42 2qr0 s GLU 30 Ca -0.12 2.01 0.08 0.00 0.36 0.00 0.00 54.97 57.30 2qr0 s GLU 30 Cb -0.06 -4.30 -0.03 0.00 0.26 0.00 0.00 34.13 30.00 2qr0 s GLU 30 CO 0.02 -1.87 -0.23 0.99 -0.54 0.00 0.00 175.26 173.63 2qr0 s THR 31 N 7.42 2.46 -0.40 -1.70 2.01 0.23 -4.95 115.64 120.72 2qr0 s THR 31 Ca 0.94 -1.33 -0.17 0.00 0.31 0.00 0.00 61.69 61.44 2qr0 s THR 31 Cb -0.32 -2.01 0.01 0.00 0.01 0.00 0.00 72.50 70.19 2qr0 s THR 31 CO 0.35 0.32 0.41 -0.76 -0.69 0.00 0.00 174.62 174.26 2qr0 s LEU 32 N -1.42 4.76 -0.15 4.42 1.43 -1.26 -0.33 118.68 126.13 2qr0 s LEU 32 Ca 0.13 -0.57 -0.05 0.00 -1.03 0.00 0.00 54.13 52.62 2qr0 s LEU 32 Cb -0.10 -2.37 -0.03 0.00 0.03 0.00 0.00 46.19 43.71 2qr0 s LEU 32 CO 0.04 -0.51 0.02 -0.69 0.23 0.00 0.00 176.35 175.43 2qr0 s VAL 33 N 2.09 4.39 0.16 -1.59 1.01 -0.20 -4.89 120.40 121.38 2qr0 s VAL 33 Ca 0.12 -0.19 -0.30 0.00 0.00 0.00 0.00 61.98 61.61 2qr0 s VAL 33 Cb -0.17 -2.93 -0.08 0.00 0.00 0.00 0.00 36.38 33.20 2qr0 s VAL 33 CO 0.13 0.51 1.26 -0.62 0.00 0.00 0.00 175.10 176.38 2qr0 s ASP 34 N 0.07 6.98 0.28 3.32 3.68 -1.26 -0.68 116.67 129.06 2qr0 s ASP 34 Ca 0.03 2.28 -0.02 0.00 2.13 0.00 0.00 52.55 56.97 2qr0 s ASP 34 Cb -0.13 -2.60 0.39 0.00 -1.45 0.00 0.00 42.92 39.13 2qr0 s ASP 34 CO 0.02 -0.48 1.83 0.40 0.13 0.00 0.00 175.17 177.07 2qr0 h ILE 35 N 3.92 1.23 -0.61 4.11 2.04 -1.52 -2.72 117.51 123.96 2qr0 h ILE 35 Ca -0.44 -0.78 0.07 0.00 1.00 0.00 0.00 64.86 64.71 2qr0 h ILE 35 Cb 1.21 0.60 -0.06 0.00 -0.74 0.00 0.00 36.82 37.84 2qr0 h ILE 35 CO 0.78 0.30 0.30 -0.26 0.00 0.00 0.00 178.15 179.27 2qr0 h PHE 36 N 0.85 0.55 -0.91 1.37 -1.00 -1.80 -0.43 116.94 115.57 2qr0 h PHE 36 Ca 0.19 0.03 0.07 0.00 2.81 0.00 0.00 57.97 61.06 2qr0 h PHE 36 Cb 0.26 -0.15 -0.06 0.00 3.61 0.00 0.00 35.95 39.61 2qr0 h PHE 36 CO 0.02 0.23 0.59 0.37 -1.61 0.00 0.00 178.31 177.91 2qr0 h GLN 37 N 0.55 1.00 0.10 1.51 4.15 -1.87 -2.66 115.11 117.89 2qr0 h GLN 37 Ca 0.29 -0.06 -0.15 0.00 0.77 0.00 0.00 58.65 59.50 2qr0 h GLN 37 Cb 0.25 -0.23 0.02 0.00 0.21 0.00 0.00 27.48 27.73 2qr0 h GLN 37 CO -0.22 0.66 -0.63 0.93 -1.93 0.00 0.00 178.83 177.64 2qr0 h GLU 38 N 1.03 0.25 -3.37 1.69 4.39 -1.39 -3.40 114.58 113.78 2qr0 h GLU 38 Ca 0.39 -0.40 -0.66 0.00 0.34 0.00 0.00 59.36 59.03 2qr0 h GLU 38 Cb 0.20 0.15 -0.39 0.00 -0.10 0.00 0.00 28.75 28.62 2qr0 h GLU 38 CO -0.15 1.18 -0.46 0.71 -1.16 0.00 0.00 179.01 179.13 2qr0 s TYR 39 N -2.48 3.42 -0.95 4.33 2.02 -0.22 -4.94 117.35 118.54 2qr0 s TYR 39 Ca -0.15 -3.05 0.27 0.00 -0.37 0.00 0.00 57.07 53.77 2qr0 s TYR 39 Cb 0.00 -2.98 0.79 0.00 -0.40 0.00 0.00 41.96 39.38 2qr0 s TYR 39 CO 0.80 -0.73 1.62 -0.35 -1.57 0.00 0.00 175.55 175.32 2qr0 n PRO 40 N 2.88 0.04 0.18 -1.71 -0.04 -1.01 -3.58 135.00 131.77 2qr0 n PRO 40 Ca 0.11 0.02 0.08 0.00 -0.04 0.00 0.00 63.50 63.67 2qr0 n PRO 40 Cb 0.35 -1.53 0.10 0.00 -0.04 0.00 0.00 33.50 32.38 2qr0 n PRO 40 CO 0.00 0.00 0.00 -0.44 -0.04 0.00 0.00 175.50 175.02 2qr0 h ASP 41 N 0.00 0.00 -2.36 3.54 3.32 -1.92 -3.40 116.42 115.60 2qr0 h ASP 41 Ca 0.00 0.00 -0.71 0.00 0.02 0.00 0.00 57.03 56.34 2qr0 h ASP 41 Cb 0.54 0.00 -0.18 0.00 0.22 0.00 0.00 39.33 39.91 2qr0 h ASP 41 CO 0.00 0.23 1.00 -1.61 -1.72 0.00 0.00 179.24 177.14 2qr0 s GLU 42 N -3.10 3.78 -0.10 3.56 0.41 -1.23 -4.75 118.70 117.27 2qr0 s GLU 42 Ca 0.05 -2.08 0.11 0.00 -0.41 0.00 0.00 54.97 52.64 2qr0 s GLU 42 Cb 0.06 -4.96 -0.15 0.00 -1.78 0.00 0.00 34.13 27.30 2qr0 s GLU 42 CO 0.71 -1.76 0.08 -0.89 -0.49 0.00 0.00 175.26 172.91 2qr0 n ILE 43 N 5.13 0.65 -0.30 -1.63 5.41 -1.26 -4.41 119.36 122.95 2qr0 n ILE 43 Ca 0.28 -0.46 0.26 0.00 1.00 0.00 0.00 62.75 63.84 2qr0 n ILE 43 Cb 0.47 -0.53 0.59 0.00 -0.71 0.00 0.00 39.64 39.46 2qr0 n ILE 43 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 176.55 177.60 2qr0 h GLU 44 N 0.00 0.25 -6.61 0.38 9.09 -1.98 -3.44 114.58 112.27 2qr0 h GLU 44 Ca -0.26 -0.01 -0.51 0.00 0.05 0.00 0.00 59.36 58.63 2qr0 h GLU 44 Cb 1.51 -0.06 -0.01 0.00 -1.65 0.00 0.00 28.75 28.55 2qr0 h GLU 44 CO 0.01 0.16 -0.05 0.71 0.05 0.00 0.00 179.01 179.90 2qr0 s TYR 45 N -5.29 3.47 -0.15 2.06 4.12 -1.26 -4.61 117.35 115.68 2qr0 s TYR 45 Ca -0.07 0.80 -0.02 0.00 0.02 0.00 0.00 57.07 57.80 2qr0 s TYR 45 Cb 0.24 -2.23 -0.02 0.00 -1.52 0.00 0.00 41.96 38.43 2qr0 s TYR 45 CO 0.79 0.08 -0.08 0.42 0.02 0.00 0.00 175.55 176.79 2qr0 s ILE 46 N -2.16 3.42 -0.18 2.71 1.01 0.95 -4.95 121.20 121.99 2qr0 s ILE 46 Ca 0.47 -0.52 -0.09 0.00 0.00 0.00 0.00 60.65 60.51 2qr0 s ILE 46 Cb -0.11 -2.48 -0.05 0.00 0.01 0.00 0.00 42.46 39.84 2qr0 s ILE 46 CO 0.30 0.50 0.11 -0.36 0.00 0.00 0.00 174.94 175.49 2qr0 s PHE 47 N 0.52 3.40 -0.14 3.97 0.08 -1.26 0.04 117.98 124.59 2qr0 s PHE 47 Ca -0.06 0.30 0.00 0.00 0.12 0.00 0.00 56.93 57.30 2qr0 s PHE 47 Cb -0.15 -2.09 0.02 0.00 -0.57 0.00 0.00 43.02 40.23 2qr0 s PHE 47 CO 0.03 0.34 -0.14 0.21 -0.10 0.00 0.00 175.22 175.57 2qr0 s LYS 48 N 0.09 2.22 0.77 0.44 2.20 -0.18 -2.46 119.74 122.82 2qr0 s LYS 48 Ca 0.08 -0.53 -0.12 0.00 -0.36 0.00 0.00 55.97 55.05 2qr0 s LYS 48 Cb -0.11 -2.03 0.06 0.00 -1.51 0.00 0.00 37.83 34.23 2qr0 s LYS 48 CO -0.00 -0.22 1.11 -1.25 -0.36 0.00 0.00 175.35 174.63 2qr0 s PRO 49 N 1.45 2.20 0.21 4.03 0.04 -1.26 -1.20 135.00 140.46 2qr0 s PRO 49 Ca 0.04 1.29 0.25 0.00 0.04 0.00 0.00 61.00 62.62 2qr0 s PRO 49 Cb -0.13 -1.88 0.89 0.00 0.04 0.00 0.00 34.50 33.42 2qr0 s PRO 49 CO -0.09 -1.70 1.76 -1.13 0.04 0.00 0.00 177.00 175.87 2qr0 n SER 50 N -3.35 0.69 -4.15 6.66 3.41 -1.03 -4.84 113.62 111.02 2qr0 n SER 50 Ca 0.10 0.60 -0.10 0.00 -0.26 0.00 0.00 58.87 59.21 2qr0 n SER 50 Cb 0.53 -0.77 -0.10 0.00 -0.26 0.00 0.00 64.21 63.60 2qr0 n SER 50 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2qr0 s VAL 52 N -3.92 0.22 -0.39 0.00 -7.23 0.15 -4.90 120.40 104.33 2qr0 s VAL 52 Ca 0.18 -1.11 -0.24 0.00 -1.81 0.00 0.00 61.98 59.00 2qr0 s VAL 52 Cb 0.07 -0.56 0.01 0.00 0.56 0.00 0.00 36.38 36.47 2qr0 s VAL 52 CO -0.02 -0.57 0.83 -2.16 -0.31 0.00 0.00 175.10 172.88 2qr0 s PRO 53 N -1.94 3.71 0.22 4.82 0.04 -1.26 -1.03 135.00 139.56 2qr0 s PRO 53 Ca -0.11 0.31 0.10 0.00 0.04 0.00 0.00 61.00 61.34 2qr0 s PRO 53 Cb -0.07 -3.84 -0.05 0.00 0.04 0.00 0.00 34.50 30.59 2qr0 s PRO 53 CO -0.02 -0.95 -0.18 -0.51 0.04 0.00 0.00 177.00 175.38 2qr0 s LEU 54 N 3.29 2.53 -0.25 -3.56 1.43 0.55 -4.94 118.68 117.74 2qr0 s LEU 54 Ca 0.33 -0.98 -0.21 0.00 -1.03 0.00 0.00 54.13 52.25 2qr0 s LEU 54 Cb -0.12 -0.90 -0.02 0.00 0.03 0.00 0.00 46.19 45.18 2qr0 s LEU 54 CO 0.19 -0.04 0.67 -0.04 0.23 0.00 0.00 176.35 177.36 2qr0 s MET 55 N -3.33 4.13 0.06 1.70 -1.94 -1.26 0.78 119.30 119.45 2qr0 s MET 55 Ca 0.23 0.64 0.02 0.00 -1.71 0.00 0.00 55.69 54.88 2qr0 s MET 55 Cb -0.04 -3.65 -0.03 0.00 2.01 0.00 0.00 34.83 33.13 2qr0 s MET 55 CO 0.10 -0.43 -0.08 1.03 -0.01 0.00 0.00 175.02 175.63 2qr0 s ARG 56 N 2.56 0.63 -0.37 2.03 1.81 -0.79 -1.01 118.95 123.80 2qr0 s ARG 56 Ca 0.28 -0.94 -0.29 0.00 -1.72 0.00 0.00 55.73 53.07 2qr0 s ARG 56 Cb -0.15 -0.28 -0.00 0.00 -0.45 0.00 0.00 34.95 34.07 2qr0 s ARG 56 CO 0.08 0.03 1.52 0.00 -0.68 0.00 0.00 175.30 176.26 2qr0 n GLY 58 N 5.10 4.15 0.00 0.00 0.00 -1.14 -4.94 105.19 108.36 2qr0 n GLY 58 Ca 0.18 -2.14 0.00 0.00 0.00 0.00 0.00 46.02 44.06 2qr0 n GLY 58 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2qr0 n GLY 59 N 4.07 -0.57 3.55 -0.02 0.00 -1.26 -2.84 105.19 108.12 2qr0 n GLY 59 Ca -0.01 -1.72 -0.31 0.00 0.00 0.00 0.00 46.02 43.99 2qr0 n GLY 59 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2qr0 n ASN 62 N -1.28 -3.87 -3.54 0.00 3.02 -1.26 -5.03 115.26 103.30 2qr0 n ASN 62 Ca 0.06 -0.55 0.02 0.00 -0.03 0.00 0.00 54.58 54.08 2qr0 n ASN 62 Cb 0.35 -4.36 -0.06 0.00 -0.61 0.00 0.00 39.78 35.10 2qr0 n ASN 62 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 2qr0 s ASP 63 N -3.74 -0.13 0.47 6.41 -1.08 -1.26 -5.05 116.67 112.29 2qr0 s ASP 63 Ca 0.18 0.20 0.25 0.00 -0.52 0.00 0.00 52.55 52.67 2qr0 s ASP 63 Cb -0.02 1.08 1.14 0.00 -1.46 0.00 0.00 42.92 43.65 2qr0 s ASP 63 CO 0.61 -0.03 1.93 -0.33 0.52 0.00 0.00 175.17 177.86 2qr0 h GLU 64 N 5.72 0.00 -0.33 4.34 4.39 -2.04 -2.94 114.58 123.73 2qr0 h GLU 64 Ca -0.23 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.47 2qr0 h GLU 64 Cb 1.15 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.80 2qr0 h GLU 64 CO 0.19 0.19 0.00 0.41 -1.16 0.00 0.00 179.01 178.64 2qr0 n GLY 65 N -0.22 0.51 3.10 -3.84 0.00 -1.26 -4.88 105.19 98.61 2qr0 n GLY 65 Ca -0.01 -0.34 -0.16 0.00 0.00 0.00 0.00 46.02 45.51 2qr0 n GLY 65 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2qr0 s LEU 66 N -1.00 2.22 0.14 0.99 1.43 -1.11 -3.53 118.68 117.80 2qr0 s LEU 66 Ca 0.21 -0.50 0.07 0.00 -1.03 0.00 0.00 54.13 52.88 2qr0 s LEU 66 Cb 0.11 -0.36 -0.04 0.00 0.03 0.00 0.00 46.19 45.93 2qr0 s LEU 66 CO 0.14 -0.09 -0.17 -1.83 0.23 0.00 0.00 176.35 174.63 2qr0 s GLU 67 N -1.37 1.13 -0.32 1.70 -1.05 0.58 -4.80 118.70 114.57 2qr0 s GLU 67 Ca -0.04 -1.29 -0.20 0.00 -0.15 0.00 0.00 54.97 53.29 2qr0 s GLU 67 Cb -0.09 -1.13 -0.01 0.00 -0.44 0.00 0.00 34.13 32.46 2qr0 s GLU 67 CO 0.01 0.23 0.62 0.00 0.95 0.00 0.00 175.26 177.07 2qr0 s VAL 69 N 2.62 0.89 0.53 0.00 -7.23 -0.80 -4.90 120.40 111.51 2qr0 s VAL 69 Ca 0.24 -1.85 -0.11 0.00 -1.81 0.00 0.00 61.98 58.46 2qr0 s VAL 69 Cb -0.15 -1.59 -0.05 0.00 0.56 0.00 0.00 36.38 35.15 2qr0 s VAL 69 CO 0.13 -0.72 0.92 -2.16 -0.31 0.00 0.00 175.10 172.95 2qr0 s PRO 70 N -3.41 3.70 0.05 4.82 0.04 -1.26 -1.33 135.00 137.62 2qr0 s PRO 70 Ca 0.10 0.63 0.00 0.00 0.04 0.00 0.00 61.00 61.78 2qr0 s PRO 70 Cb 0.01 -2.21 0.00 0.00 0.04 0.00 0.00 34.50 32.34 2qr0 s PRO 70 CO -0.02 -0.33 0.00 0.25 0.04 0.00 0.00 177.00 176.95 2qr0 n THR 71 N -2.11 0.49 -3.48 1.26 -2.24 -0.43 -4.86 114.28 102.91 2qr0 n THR 71 Ca 0.04 0.16 -0.42 0.00 -2.27 0.00 0.00 64.05 61.57 2qr0 n THR 71 Cb 0.54 -1.47 -0.10 0.00 -2.10 0.00 0.00 70.33 67.20 2qr0 n THR 71 CO 0.00 0.00 0.00 -0.70 -0.57 0.00 0.00 175.07 173.80 2qr0 s GLU 72 N -2.00 3.25 0.18 -0.78 2.12 -1.22 -5.00 118.70 115.24 2qr0 s GLU 72 Ca 0.00 -0.81 0.05 0.00 0.36 0.00 0.00 54.97 54.58 2qr0 s GLU 72 Cb 0.00 -3.89 -0.04 0.00 0.26 0.00 0.00 34.13 30.46 2qr0 s GLU 72 CO 0.00 -0.61 0.17 -1.21 -0.54 0.00 0.00 175.26 173.07 2qr0 s GLU 73 N 1.74 2.96 0.35 4.30 2.02 -1.26 -0.56 118.70 128.25 2qr0 s GLU 73 Ca 0.06 -0.88 -0.02 0.00 0.02 0.00 0.00 54.97 54.15 2qr0 s GLU 73 Cb -0.18 -2.66 0.00 0.00 0.10 0.00 0.00 34.13 31.39 2qr0 s GLU 73 CO 0.11 0.47 0.48 -1.54 0.02 0.00 0.00 175.26 174.79 2qr0 s SER 74 N -3.28 1.02 0.01 -0.19 1.04 -0.61 -4.88 113.70 106.81 2qr0 s SER 74 Ca 0.32 -1.53 0.08 0.00 0.48 0.00 0.00 55.95 55.30 2qr0 s SER 74 Cb -0.10 0.67 -0.02 0.00 0.10 0.00 0.00 66.02 66.67 2qr0 s SER 74 CO 0.24 -1.31 -0.23 0.20 0.98 0.00 0.00 173.24 173.12 2qr0 s ASN 75 N -3.25 2.74 -0.00 7.02 0.01 -1.26 -0.68 114.94 119.50 2qr0 s ASN 75 Ca 0.31 -0.48 0.04 0.00 -0.71 0.00 0.00 52.86 52.02 2qr0 s ASN 75 Cb -0.01 -0.27 -0.01 0.00 0.41 0.00 0.00 41.25 41.37 2qr0 s ASN 75 CO 0.21 0.25 -0.12 -0.51 -1.51 0.00 0.00 177.10 175.42 2qr0 s ILE 76 N -0.66 0.94 -0.10 0.60 2.07 -0.54 -4.94 121.20 118.56 2qr0 s ILE 76 Ca 0.09 -0.55 0.01 0.00 -1.41 0.00 0.00 60.65 58.79 2qr0 s ILE 76 Cb -0.09 -0.79 -0.02 0.00 0.13 0.00 0.00 42.46 41.69 2qr0 s ILE 76 CO 0.00 0.23 -0.12 -0.89 -1.91 0.00 0.00 174.94 172.26 2qr0 s THR 77 N -0.33 3.21 -0.00 4.00 2.01 -1.26 -0.04 115.64 123.22 2qr0 s THR 77 Ca 0.04 -0.63 0.05 0.00 0.31 0.00 0.00 61.69 61.46 2qr0 s THR 77 Cb -0.05 -2.32 -0.01 0.00 0.01 0.00 0.00 72.50 70.13 2qr0 s THR 77 CO -0.00 0.55 -0.15 -0.04 -0.69 0.00 0.00 174.62 174.29 2qr0 s MET 78 N -0.11 1.17 -0.14 4.92 1.00 0.29 -4.94 119.30 121.48 2qr0 s MET 78 Ca -0.01 -0.56 -0.29 0.00 0.00 0.00 0.00 55.69 54.82 2qr0 s MET 78 Cb -0.14 -1.14 -0.02 0.00 0.00 0.00 0.00 34.83 33.54 2qr0 s MET 78 CO 0.03 0.31 1.30 -0.65 0.00 0.00 0.00 175.02 176.01 2qr0 s GLN 79 N -0.46 4.24 -0.05 2.03 -0.21 -1.26 -0.66 119.66 123.28 2qr0 s GLN 79 Ca 0.05 1.72 0.04 0.00 0.02 0.00 0.00 55.36 57.19 2qr0 s GLN 79 Cb -0.06 -3.77 -0.00 0.00 1.00 0.00 0.00 33.01 30.18 2qr0 s GLN 79 CO -0.00 -0.70 -0.17 0.42 -2.12 0.00 0.00 175.29 172.72 2qr0 s ILE 80 N 3.44 1.40 -0.01 1.08 -1.09 0.41 -4.95 121.20 121.48 2qr0 s ILE 80 Ca 0.57 -0.69 -0.30 0.00 -2.23 0.00 0.00 60.65 58.00 2qr0 s ILE 80 Cb -0.23 -1.21 -0.04 0.00 -1.58 0.00 0.00 42.46 39.39 2qr0 s ILE 80 CO 0.17 0.41 1.18 -0.32 -1.23 0.00 0.00 174.94 175.14 2qr0 s MET 81 N 0.13 4.40 -0.31 2.79 -2.45 -0.34 -0.92 119.30 122.60 2qr0 s MET 81 Ca -0.06 1.68 0.03 0.00 -1.25 0.00 0.00 55.69 56.09 2qr0 s MET 81 Cb -0.12 -3.47 0.09 0.00 1.25 0.00 0.00 34.83 32.58 2qr0 s MET 81 CO 0.03 -0.34 0.02 1.03 1.05 0.00 0.00 175.02 176.81 2qr0 s ARG 82 N 1.67 1.50 0.09 4.11 0.52 -0.02 -1.01 118.95 125.81 2qr0 s ARG 82 Ca 0.56 -1.57 -0.22 0.00 -0.52 0.00 0.00 55.73 53.99 2qr0 s ARG 82 Cb -0.26 -2.91 -0.07 0.00 0.52 0.00 0.00 34.95 32.23 2qr0 s ARG 82 CO 0.25 -0.85 0.64 0.42 0.02 0.00 0.00 175.30 175.79 2qr0 s ILE 83 N 1.09 4.65 -0.44 1.52 1.01 0.11 -3.29 121.20 125.86 2qr0 s ILE 83 Ca 0.06 1.39 0.02 0.00 0.00 0.00 0.00 60.65 62.11 2qr0 s ILE 83 Cb -0.19 -3.98 0.13 0.00 0.01 0.00 0.00 42.46 38.43 2qr0 s ILE 83 CO -0.10 0.52 0.22 -0.75 0.00 0.00 0.00 174.94 174.83 2qr0 s LYS 84 N -0.94 1.35 0.20 2.79 2.20 -0.52 -0.03 119.74 124.78 2qr0 s LYS 84 Ca 0.32 -2.01 -0.31 0.00 -0.36 0.00 0.00 55.97 53.61 2qr0 s LYS 84 Cb -0.20 -2.49 -0.16 0.00 -1.51 0.00 0.00 37.83 33.47 2qr0 s LYS 84 CO 0.21 -1.13 0.89 -2.30 -0.36 0.00 0.00 175.35 172.67 2qr0 n PRO 85 N 3.61 0.71 -2.11 4.03 -0.01 -1.26 -1.73 135.00 138.24 2qr0 n PRO 85 Ca 0.07 0.25 -0.21 0.00 -0.01 0.00 0.00 63.50 63.60 2qr0 n PRO 85 Cb 0.35 -1.55 -0.04 0.00 -0.01 0.00 0.00 33.50 32.26 2qr0 n PRO 85 CO 0.00 0.00 0.00 0.72 -0.01 0.00 0.00 175.50 176.21 2qr0 n HIS 86 N 0.64 -0.63 0.00 6.00 8.25 -1.26 -4.77 115.22 123.45 2qr0 n HIS 86 Ca 0.15 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.61 2qr0 n HIS 86 Cb 0.25 -3.78 0.00 0.00 1.12 0.00 0.00 29.99 27.58 2qr0 n HIS 86 CO 0.00 0.00 0.00 0.94 0.64 0.00 0.00 176.34 177.92 2qr0 n GLN 87 N -2.78 0.00 -3.60 -0.41 7.27 -0.71 -5.18 117.38 111.97 2qr0 n GLN 87 Ca -0.23 0.00 0.02 0.00 0.07 0.00 0.00 57.00 56.85 2qr0 n GLN 87 Cb 0.68 0.00 -0.01 0.00 2.41 0.00 0.00 30.24 33.33 2qr0 n GLN 87 CO 0.00 0.00 0.00 0.20 0.07 0.00 0.00 177.06 177.33 2qr0 s GLY 88 N -2.33 -0.42 0.25 1.69 0.00 -0.94 -5.04 107.32 100.52 2qr0 s GLY 88 Ca 0.00 0.87 0.10 0.00 0.00 0.00 0.00 44.72 45.69 2qr0 s GLY 88 CO 0.00 0.18 -0.18 -0.86 0.00 0.00 0.00 173.10 172.24 2qr0 s GLN 89 N -2.31 1.53 -0.10 2.90 -2.07 -1.26 -1.44 119.66 116.91 2qr0 s GLN 89 Ca 0.14 -1.69 -0.30 0.00 -1.82 0.00 0.00 55.36 51.69 2qr0 s GLN 89 Cb 0.05 -1.51 0.12 0.00 -1.09 0.00 0.00 33.01 30.58 2qr0 s GLN 89 CO -0.05 0.27 1.00 -3.38 -1.32 0.00 0.00 175.29 171.82 2qr0 s HIS 90 N -2.67 -0.31 -0.46 9.60 -3.43 -1.21 -5.00 115.29 111.82 2qr0 s HIS 90 Ca 0.27 0.34 -0.25 0.00 -0.80 0.00 0.00 55.06 54.62 2qr0 s HIS 90 Cb -0.03 0.50 0.03 0.00 -1.43 0.00 0.00 32.58 31.64 2qr0 s HIS 90 CO 0.12 -0.39 0.89 0.42 -2.00 0.00 0.00 174.74 173.78 2qr0 s ILE 91 N -2.19 4.51 0.06 -5.38 -1.09 -1.26 -0.85 121.20 115.01 2qr0 s ILE 91 Ca 0.03 0.67 0.04 0.00 -2.23 0.00 0.00 60.65 59.17 2qr0 s ILE 91 Cb -0.01 -4.41 -0.04 0.00 -1.58 0.00 0.00 42.46 36.42 2qr0 s ILE 91 CO -0.04 -0.81 -0.02 -0.83 -1.23 0.00 0.00 174.94 172.01 2qr0 s GLY 92 N 2.24 1.88 -0.30 6.18 0.00 -0.10 -4.90 107.32 112.32 2qr0 s GLY 92 Ca 0.35 -1.08 -0.23 0.00 0.00 0.00 0.00 44.72 43.76 2qr0 s GLY 92 CO 0.26 -1.03 0.76 -0.54 0.00 0.00 0.00 173.10 172.54 2qr0 s GLU 93 N -2.06 3.97 -0.12 2.90 2.02 -1.26 -0.45 118.70 123.70 2qr0 s GLU 93 Ca 0.23 0.56 0.00 0.00 0.02 0.00 0.00 54.97 55.79 2qr0 s GLU 93 Cb -0.12 -3.72 -0.01 0.00 0.10 0.00 0.00 34.13 30.38 2qr0 s GLU 93 CO 0.15 -0.64 -0.14 -1.64 0.02 0.00 0.00 175.26 173.01 2qr0 s MET 94 N 2.88 3.32 0.19 1.61 -1.94 0.16 -4.92 119.30 120.59 2qr0 s MET 94 Ca 0.31 -0.70 -0.18 0.00 -1.71 0.00 0.00 55.69 53.41 2qr0 s MET 94 Cb -0.14 -2.60 -0.08 0.00 2.01 0.00 0.00 34.83 34.02 2qr0 s MET 94 CO 0.12 0.24 0.67 0.45 -0.01 0.00 0.00 175.02 176.49 2qr0 s SER 95 N 0.28 7.00 0.03 3.03 0.15 -1.26 -0.55 113.70 122.39 2qr0 s SER 95 Ca -0.10 1.33 0.02 0.00 0.70 0.00 0.00 55.95 57.90 2qr0 s SER 95 Cb -0.16 -2.38 -0.02 0.00 -1.71 0.00 0.00 66.02 61.75 2qr0 s SER 95 CO 0.06 0.06 -0.08 -0.36 1.20 0.00 0.00 173.24 174.12 2qr0 s PHE 96 N -1.48 0.68 0.07 3.44 0.08 0.95 -4.97 117.98 116.75 2qr0 s PHE 96 Ca 0.41 -0.41 -0.30 0.00 0.12 0.00 0.00 56.93 56.75 2qr0 s PHE 96 Cb -0.16 -0.41 -0.05 0.00 -0.57 0.00 0.00 43.02 41.83 2qr0 s PHE 96 CO 0.20 -0.06 0.97 -1.17 -0.10 0.00 0.00 175.22 175.07 2qr0 s LEU 97 N -1.26 4.46 0.27 -0.37 2.96 -1.26 -1.47 118.68 122.00 2qr0 s LEU 97 Ca -0.07 1.75 0.10 0.00 -0.22 0.00 0.00 54.13 55.69 2qr0 s LEU 97 Cb -0.08 -3.58 -0.05 0.00 0.50 0.00 0.00 46.19 42.97 2qr0 s LEU 97 CO 0.00 -0.13 -0.15 -1.10 -1.32 0.00 0.00 176.35 173.65 2qr0 s GLN 98 N 0.32 1.58 -0.15 1.98 -0.21 0.14 -4.82 119.66 118.51 2qr0 s GLN 98 Ca 0.49 -1.74 -0.02 0.00 0.02 0.00 0.00 55.36 54.11 2qr0 s GLN 98 Cb -0.23 -1.49 -0.02 0.00 1.00 0.00 0.00 33.01 32.27 2qr0 s GLN 98 CO 0.29 0.23 -0.09 -1.01 -2.12 0.00 0.00 175.29 172.59 2qr0 s HIS 99 N -2.72 2.90 -0.14 0.91 3.76 -0.18 -1.57 115.29 118.24 2qr0 s HIS 99 Ca 0.28 -0.56 0.16 0.00 -0.15 0.00 0.00 55.06 54.79 2qr0 s HIS 99 Cb -0.02 -1.91 -0.23 0.00 1.11 0.00 0.00 32.58 31.53 2qr0 s HIS 99 CO 0.12 -0.19 0.14 0.09 -0.85 0.00 0.00 174.74 174.05 2qr0 n ASN 100 N 3.65 0.66 -3.74 1.40 3.02 0.27 -4.62 115.26 115.90 2qr0 n ASN 100 Ca -0.18 0.00 -0.12 0.00 -0.03 0.00 0.00 54.58 54.25 2qr0 n ASN 100 Cb 0.52 1.14 -0.12 0.00 -0.61 0.00 0.00 39.78 40.72 2qr0 n ASN 100 CO 0.00 0.00 0.00 -0.75 -2.62 0.00 0.00 177.26 173.89 2qr0 s LYS 101 N -2.62 0.32 0.23 3.52 2.20 -1.17 -4.88 119.74 117.35 2qr0 s LYS 101 Ca -0.08 0.54 0.10 0.00 -0.36 0.00 0.00 55.97 56.18 2qr0 s LYS 101 Cb 0.07 0.04 -0.05 0.00 -1.51 0.00 0.00 37.83 36.39 2qr0 s LYS 101 CO 0.74 -0.10 -0.14 0.00 -0.36 0.00 0.00 175.35 175.48 2qr0 s GLU 103 N -3.19 0.65 -0.06 0.00 2.12 -0.44 -4.91 118.70 112.88 2qr0 s GLU 103 Ca 0.27 -0.21 -0.25 0.00 0.36 0.00 0.00 54.97 55.14 2qr0 s GLU 103 Cb -0.07 0.29 -0.03 0.00 0.26 0.00 0.00 34.13 34.57 2qr0 s GLU 103 CO 0.15 -0.18 0.76 0.00 -0.54 0.00 0.00 175.26 175.45 2qr0 s ARG 105 N 0.87 0.72 0.42 0.00 1.81 -0.33 -4.96 118.95 117.48 2qr0 s ARG 105 Ca 0.40 -1.30 -0.23 0.00 -1.72 0.00 0.00 55.73 52.89 2qr0 s ARG 105 Cb -0.18 0.21 -0.09 0.00 -0.45 0.00 0.00 34.95 34.44 2qr0 s ARG 105 CO 0.20 -0.16 1.05 -2.14 -0.68 0.00 0.00 175.30 173.57 2qr0 s PRO 106 N -3.96 4.05 0.00 3.54 0.02 -1.26 -0.31 135.00 137.08 2qr0 s PRO 106 Ca 0.13 1.49 0.24 0.00 0.02 0.00 0.00 61.00 62.88 2qr0 s PRO 106 Cb 0.08 -2.42 1.44 0.00 0.02 0.00 0.00 34.50 33.62 2qr0 s PRO 106 CO -0.06 -0.24 1.81 1.63 -0.33 0.00 0.00 177.00 179.81