#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pyq n ARG -2 N 0.00 1.50 -1.02 0.54 0.00 -1.26 -1.82 116.66 114.61 1pyq n ARG -2 Ca 0.00 0.53 -0.01 0.00 -0.00 0.00 0.00 57.85 58.37 1pyq n ARG -2 Cb 0.00 -1.96 -0.00 0.00 -0.00 0.00 0.00 32.46 30.50 1pyq n ARG -2 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 1pyq n GLY -1 N 1.24 0.47 3.77 2.89 0.00 -1.26 -5.02 105.19 107.28 1pyq n GLY -1 Ca 0.09 -0.47 -0.36 0.00 0.00 0.00 0.00 46.02 45.29 1pyq n GLY -1 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1pyq s SER 0 N -2.44 5.63 0.18 1.61 0.01 -0.76 -4.96 113.70 112.98 1pyq s SER 0 Ca 0.00 2.28 -0.30 0.00 1.31 0.00 0.00 55.95 59.24 1pyq s SER 0 Cb 0.00 -2.59 -0.08 0.00 0.21 0.00 0.00 66.02 63.56 1pyq s SER 0 CO 0.00 -1.29 1.13 0.00 0.41 0.00 0.00 173.24 173.49 1pyq s MET 1 N -3.19 4.56 -0.17 12.44 0.23 -1.26 -4.97 119.30 126.94 1pyq s MET 1 Ca 0.73 1.77 -0.04 0.00 -1.03 0.00 0.00 55.69 57.12 1pyq s MET 1 Cb -0.27 -3.26 -0.03 0.00 -1.53 0.00 0.00 34.83 29.74 1pyq s MET 1 CO 0.30 0.03 -0.02 0.42 -2.03 0.00 0.00 175.02 173.72 1pyq s ILE 2 N -0.23 3.99 0.13 3.16 -1.09 -1.26 -2.64 121.20 123.26 1pyq s ILE 2 Ca 0.50 -0.32 -0.05 0.00 -2.23 0.00 0.00 60.65 58.56 1pyq s ILE 2 Cb -0.31 -2.76 -0.05 0.00 -1.58 0.00 0.00 42.46 37.76 1pyq s ILE 2 CO 0.36 0.48 0.37 -0.13 -1.23 0.00 0.00 174.94 174.78 1pyq s ARG 3 N 0.50 3.61 -0.31 2.79 1.81 0.09 -4.89 118.95 122.55 1pyq s ARG 3 Ca -0.02 -0.10 -0.10 0.00 -1.72 0.00 0.00 55.73 53.79 1pyq s ARG 3 Cb -0.14 -2.87 -0.01 0.00 -0.45 0.00 0.00 34.95 31.48 1pyq s ARG 3 CO 0.02 0.48 0.16 0.99 -0.68 0.00 0.00 175.30 176.27 1pyq s THR 4 N -1.64 4.71 0.10 0.02 2.01 -1.26 -1.74 115.64 117.83 1pyq s THR 4 Ca 0.40 -0.35 0.09 0.00 0.31 0.00 0.00 61.69 62.14 1pyq s THR 4 Cb -0.12 -3.38 -0.03 0.00 0.01 0.00 0.00 72.50 68.97 1pyq s THR 4 CO 0.25 0.08 -0.24 -0.04 -0.69 0.00 0.00 174.62 173.98 1pyq s MET 5 N 1.63 1.35 -0.07 4.92 1.00 0.33 -4.96 119.30 123.50 1pyq s MET 5 Ca 0.05 -1.19 -0.29 0.00 0.00 0.00 0.00 55.69 54.26 1pyq s MET 5 Cb -0.17 -1.66 -0.07 0.00 0.00 0.00 0.00 34.83 32.94 1pyq s MET 5 CO 0.07 0.40 1.93 -1.17 0.00 0.00 0.00 175.02 176.25 1pyq s LEU 6 N -1.76 4.12 -0.06 -0.03 2.96 -1.26 -1.10 118.68 121.55 1pyq s LEU 6 Ca 0.10 2.30 -0.23 0.00 -0.22 0.00 0.00 54.13 56.07 1pyq s LEU 6 Cb -0.10 -3.53 -0.31 0.00 0.50 0.00 0.00 46.19 42.76 1pyq s LEU 6 CO 0.04 -1.27 0.87 -0.61 -1.32 0.00 0.00 176.35 174.06 1pyq h GLN 7 N 11.48 0.25 -1.42 1.98 -0.00 -0.98 -3.40 115.11 123.03 1pyq h GLN 7 Ca -0.44 -0.43 0.29 0.00 -0.00 0.00 0.00 58.65 58.07 1pyq h GLN 7 Cb 1.22 0.16 -0.16 0.00 0.00 0.00 0.00 27.48 28.70 1pyq h GLN 7 CO 0.96 1.21 0.84 0.20 0.00 0.00 0.00 178.83 182.03 1pyq s GLY 8 N -4.40 -0.34 0.03 2.39 0.00 -1.18 -0.98 107.32 102.84 1pyq s GLY 8 Ca -0.14 1.23 -0.22 0.00 0.00 0.00 0.00 44.72 45.58 1pyq s GLY 8 CO 0.81 0.36 0.51 -1.59 0.00 0.00 0.00 173.10 173.19 1pyq s LYS 9 N -2.38 1.01 -0.39 2.90 -2.85 -0.29 -1.66 119.74 116.08 1pyq s LYS 9 Ca 0.12 -0.19 -0.17 0.00 -1.00 0.00 0.00 55.97 54.72 1pyq s LYS 9 Cb 0.02 0.46 0.01 0.00 -2.06 0.00 0.00 37.83 36.26 1pyq s LYS 9 CO -0.04 -0.35 0.43 -0.51 0.10 0.00 0.00 175.35 174.98 1pyq s LEU 10 N -1.86 4.64 -0.40 2.77 1.43 0.28 -1.48 118.68 124.07 1pyq s LEU 10 Ca -0.06 -0.43 -0.17 0.00 -1.03 0.00 0.00 54.13 52.43 1pyq s LEU 10 Cb -0.01 -2.42 0.01 0.00 0.03 0.00 0.00 46.19 43.81 1pyq s LEU 10 CO -0.00 -0.50 0.45 -2.28 0.23 0.00 0.00 176.35 174.25 1pyq s HIS 11 N 2.17 3.17 -1.03 0.29 2.46 0.20 -1.68 115.29 120.87 1pyq s HIS 11 Ca 0.13 -0.20 -0.02 0.00 0.47 0.00 0.00 55.06 55.45 1pyq s HIS 11 Cb -0.17 -2.90 -0.02 0.00 -0.13 0.00 0.00 32.58 29.36 1pyq s HIS 11 CO 0.13 -0.65 0.87 0.54 -2.47 0.00 0.00 174.74 173.17 1pyq n ARG 12 N 5.65 -4.64 -3.19 2.88 1.74 -0.85 -3.02 116.66 115.23 1pyq n ARG 12 Ca -0.07 0.76 -0.30 0.00 -0.77 0.00 0.00 57.85 57.48 1pyq n ARG 12 Cb 0.48 -5.46 -0.04 0.00 -1.02 0.00 0.00 32.46 26.42 1pyq n ARG 12 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 1pyq s VAL 13 N -3.33 4.90 -0.16 1.55 0.11 -0.44 -4.57 120.40 118.46 1pyq s VAL 13 Ca 0.13 0.41 -0.08 0.00 -2.93 0.00 0.00 61.98 59.51 1pyq s VAL 13 Cb -0.02 -3.69 -0.04 0.00 -1.53 0.00 0.00 36.38 31.09 1pyq s VAL 13 CO 0.65 -0.31 0.13 -0.75 -3.33 0.00 0.00 175.10 171.50 1pyq s LYS 14 N -3.41 3.80 0.04 1.54 2.20 -1.26 -0.81 119.74 121.84 1pyq s LYS 14 Ca 0.48 -0.17 -0.31 0.00 -0.36 0.00 0.00 55.97 55.61 1pyq s LYS 14 Cb -0.11 -3.30 -0.07 0.00 -1.51 0.00 0.00 37.83 32.85 1pyq s LYS 14 CO 0.27 0.55 1.45 0.08 -0.36 0.00 0.00 175.35 177.33 1pyq s VAL 15 N -0.36 3.47 -0.25 4.02 1.01 -0.36 -4.52 120.40 123.41 1pyq s VAL 15 Ca 0.12 0.94 0.17 0.00 0.00 0.00 0.00 61.98 63.21 1pyq s VAL 15 Cb -0.12 -3.60 -0.25 0.00 0.00 0.00 0.00 36.38 32.42 1pyq s VAL 15 CO 0.01 0.02 0.48 0.35 0.00 0.00 0.00 175.10 175.96 1pyq n THR 16 N 4.49 0.00 -3.63 3.92 -2.24 0.19 -1.17 114.28 115.83 1pyq n THR 16 Ca 0.13 -0.31 -0.15 0.00 -2.27 0.00 0.00 64.05 61.45 1pyq n THR 16 Cb 0.43 0.36 -0.07 0.00 -2.10 0.00 0.00 70.33 68.94 1pyq n THR 16 CO 0.00 0.00 0.00 -2.28 -0.57 0.00 0.00 175.07 172.22 1pyq s HIS 17 N -3.05 -0.60 -0.20 4.78 2.46 -1.06 -4.92 115.29 112.71 1pyq s HIS 17 Ca -0.03 1.26 -0.05 0.00 0.47 0.00 0.00 55.06 56.72 1pyq s HIS 17 Cb 0.12 0.28 0.10 0.00 -0.13 0.00 0.00 32.58 32.95 1pyq s HIS 17 CO 0.72 -0.44 0.36 0.00 -2.47 0.00 0.00 174.74 172.91 1pyq s ALA 18 N -0.46 -0.95 -0.14 1.58 0.00 -1.26 -1.22 121.76 119.32 1pyq s ALA 18 Ca -0.06 1.06 -0.01 0.00 0.00 0.00 0.00 51.96 52.96 1pyq s ALA 18 Cb -0.03 -1.40 0.04 0.00 0.00 0.00 0.00 23.12 21.72 1pyq s ALA 18 CO 0.05 -0.97 -0.04 -0.51 0.00 0.00 0.00 175.76 174.29 1pyq s ASP 19 N 2.53 2.46 0.20 0.00 1.11 -0.91 -4.98 116.67 117.09 1pyq s ASP 19 Ca 0.05 -0.49 -0.09 0.00 0.18 0.00 0.00 52.55 52.20 1pyq s ASP 19 Cb -0.14 -0.78 0.14 0.00 1.07 0.00 0.00 42.92 43.21 1pyq s ASP 19 CO -0.13 -0.18 1.77 -0.07 1.18 0.00 0.00 175.17 177.74 1pyq h LEU 20 N 8.18 1.02 -8.00 1.23 3.38 -1.87 0.28 115.31 119.53 1pyq h LEU 20 Ca -0.24 -0.16 -0.26 0.00 0.09 0.00 0.00 57.88 57.31 1pyq h LEU 20 Cb 1.12 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 41.57 1pyq h LEU 20 CO 0.37 0.90 0.85 -1.00 0.09 0.00 0.00 178.44 179.65 1pyq s HIS 21 N -5.60 1.79 -0.48 1.13 4.02 -1.26 -4.00 115.29 110.89 1pyq s HIS 21 Ca -0.13 0.88 -0.29 0.00 1.02 0.00 0.00 55.06 56.54 1pyq s HIS 21 Cb 0.15 -3.85 0.04 0.00 -1.02 0.00 0.00 32.58 27.90 1pyq s HIS 21 CO 0.82 -1.08 0.65 0.66 1.02 0.00 0.00 174.74 176.81 1pyq n TYR 22 N 15.58 -2.87 -2.53 1.40 0.53 -1.26 -4.86 117.16 123.15 1pyq n TYR 22 Ca 0.44 1.18 -0.25 0.00 -1.02 0.00 0.00 57.90 58.25 1pyq n TYR 22 Cb 0.47 -2.53 -0.00 0.00 -1.03 0.00 0.00 39.34 36.24 1pyq n TYR 22 CO 0.00 0.00 0.00 -1.91 -1.02 0.00 0.00 176.86 173.93 1pyq n GLU 23 N -0.46 3.21 -1.98 -0.72 2.13 -1.26 -5.03 120.64 116.52 1pyq n GLU 23 Ca -0.05 -4.42 -0.42 0.00 0.66 0.00 0.00 57.16 52.93 1pyq n GLU 23 Cb 0.62 -2.16 -0.03 0.00 0.27 0.00 0.00 31.44 30.14 1pyq n GLU 23 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1pyq s ALA 24 N -3.49 3.71 0.00 4.31 0.00 -1.26 -3.45 121.76 121.58 1pyq s ALA 24 Ca 0.46 1.26 0.00 0.00 0.00 0.00 0.00 51.96 53.69 1pyq s ALA 24 Cb 0.40 -3.63 0.00 0.00 0.00 0.00 0.00 23.12 19.89 1pyq s ALA 24 CO -0.17 -0.84 0.00 0.41 0.00 0.00 0.00 175.76 175.16 1pyq n GLY 25 N 3.77 2.90 3.78 0.00 0.00 -0.87 -4.87 105.19 109.90 1pyq n GLY 25 Ca 0.14 -0.83 -0.29 0.00 0.00 0.00 0.00 46.02 45.05 1pyq n GLY 25 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1pyq s SER 26 N 0.00 3.43 -0.19 1.61 1.04 -1.22 -4.53 113.70 113.84 1pyq s SER 26 Ca 0.00 0.96 0.00 0.00 0.48 0.00 0.00 55.95 57.39 1pyq s SER 26 Cb 0.00 -1.52 0.01 0.00 0.10 0.00 0.00 66.02 64.61 1pyq s SER 26 CO 0.00 -2.60 -0.17 0.00 0.98 0.00 0.00 173.24 171.45 1pyq s ALA 28 N 1.31 3.43 -0.03 0.00 0.00 -0.34 -1.04 121.76 125.08 1pyq s ALA 28 Ca 0.05 -0.00 0.01 0.00 0.00 0.00 0.00 51.96 52.01 1pyq s ALA 28 Cb -0.13 -2.79 0.02 0.00 0.00 0.00 0.00 23.12 20.23 1pyq s ALA 28 CO -0.11 0.02 -0.02 0.42 0.00 0.00 0.00 175.76 176.07 1pyq s ILE 29 N 0.41 0.31 -0.18 0.00 1.01 -0.05 -0.78 121.20 121.93 1pyq s ILE 29 Ca 0.32 0.01 -0.42 0.00 0.00 0.00 0.00 60.65 60.55 1pyq s ILE 29 Cb -0.17 -0.38 -0.19 0.00 0.01 0.00 0.00 42.46 41.73 1pyq s ILE 29 CO 0.15 0.17 1.33 -0.67 0.00 0.00 0.00 174.94 175.93 1pyq n ASP 30 N 4.10 0.78 0.09 3.58 -0.08 -0.65 -0.17 116.55 124.19 1pyq n ASP 30 Ca -0.26 1.16 0.16 0.00 -1.51 0.00 0.00 54.79 54.33 1pyq n ASP 30 Cb 0.51 -0.96 0.66 0.00 2.34 0.00 0.00 41.12 43.67 1pyq n ASP 30 CO 0.00 0.00 0.00 -0.61 0.12 0.00 0.00 177.20 176.71 1pyq h GLN 31 N 4.18 0.02 -0.66 -0.67 5.75 -1.46 -0.09 115.11 122.18 1pyq h GLN 31 Ca -0.48 -0.00 -0.01 0.00 -0.15 0.00 0.00 58.65 58.01 1pyq h GLN 31 Cb 1.39 -0.00 -0.03 0.00 1.07 0.00 0.00 27.48 29.90 1pyq h GLN 31 CO 0.80 0.01 0.36 -0.44 -2.65 0.00 0.00 178.83 176.91 1pyq h ASP 32 N 0.02 0.81 -0.20 -0.69 3.32 -1.87 -0.44 116.42 117.37 1pyq h ASP 32 Ca 0.16 -0.06 -0.14 0.00 0.02 0.00 0.00 57.03 57.01 1pyq h ASP 32 Cb 0.64 -0.21 0.00 0.00 0.22 0.00 0.00 39.33 39.98 1pyq h ASP 32 CO -0.00 0.66 -0.41 -0.26 -1.72 0.00 0.00 179.24 177.50 1pyq h PHE 33 N 0.92 0.80 -0.55 4.55 0.04 -1.37 -2.23 116.94 119.10 1pyq h PHE 33 Ca 0.23 -0.29 0.03 0.00 2.80 0.00 0.00 57.97 60.75 1pyq h PHE 33 Cb 0.03 -0.15 -0.04 0.00 2.20 0.00 0.00 35.95 37.99 1pyq h PHE 33 CO 0.01 1.05 0.32 -0.07 -0.60 0.00 0.00 178.31 179.02 1pyq h LEU 34 N 0.31 0.50 -0.47 1.54 3.38 -1.18 -1.94 115.31 117.45 1pyq h LEU 34 Ca 0.00 0.01 0.04 0.00 0.09 0.00 0.00 57.88 58.03 1pyq h LEU 34 Cb 1.02 -0.09 -0.04 0.00 0.09 0.00 0.00 40.66 41.64 1pyq h LEU 34 CO 0.09 0.35 0.24 0.44 0.09 0.00 0.00 178.44 179.65 1pyq h ASP 35 N 0.62 0.35 -0.52 -0.43 3.32 -0.99 -0.82 116.42 117.96 1pyq h ASP 35 Ca 0.23 0.02 -0.06 0.00 0.02 0.00 0.00 57.03 57.25 1pyq h ASP 35 Cb 0.07 -0.04 -0.03 0.00 0.22 0.00 0.00 39.33 39.55 1pyq h ASP 35 CO -0.12 0.25 0.12 0.00 -1.72 0.00 0.00 179.24 177.77 1pyq h ALA 36 N 1.25 1.14 -0.02 3.45 0.00 -0.90 -2.75 119.26 121.44 1pyq h ALA 36 Ca 0.20 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1pyq h ALA 36 Cb 0.10 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 17.67 1pyq h ALA 36 CO -0.14 0.58 -0.01 0.00 0.00 0.00 0.00 179.25 179.67 1pyq n ALA 37 N -2.46 2.59 -1.43 0.00 0.00 -0.78 -4.42 120.51 114.02 1pyq n ALA 37 Ca 0.04 -0.46 -0.14 0.00 0.00 0.00 0.00 53.44 52.88 1pyq n ALA 37 Cb 0.25 -1.13 -0.06 0.00 0.00 0.00 0.00 19.45 18.51 1pyq n ALA 37 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1pyq n GLY 38 N 1.20 1.39 3.77 0.00 0.00 -0.43 -4.10 105.19 107.02 1pyq n GLY 38 Ca 0.18 -0.38 -0.39 0.00 0.00 0.00 0.00 46.02 45.43 1pyq n GLY 38 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1pyq s ILE 39 N -2.52 4.83 0.12 -0.61 1.01 -0.53 -4.97 121.20 118.54 1pyq s ILE 39 Ca 0.00 1.30 0.02 0.00 0.00 0.00 0.00 60.65 61.97 1pyq s ILE 39 Cb 0.00 -3.95 -0.04 0.00 0.01 0.00 0.00 42.46 38.48 1pyq s ILE 39 CO 0.00 0.44 0.25 -0.76 0.00 0.00 0.00 174.94 174.87 1pyq s LEU 40 N -0.40 4.30 0.27 2.97 1.43 -1.26 -4.52 118.68 121.47 1pyq s LEU 40 Ca 0.32 0.18 -0.31 0.00 -1.03 0.00 0.00 54.13 53.29 1pyq s LEU 40 Cb -0.19 -2.88 -0.12 0.00 0.03 0.00 0.00 46.19 43.03 1pyq s LEU 40 CO 0.18 0.09 1.54 1.21 0.23 0.00 0.00 176.35 179.61 1pyq n GLU 41 N -0.27 2.49 -0.97 1.70 2.13 -1.26 -1.84 120.64 122.62 1pyq n GLU 41 Ca -0.07 0.89 0.00 0.00 0.66 0.00 0.00 57.16 58.64 1pyq n GLU 41 Cb 0.53 -2.63 0.00 0.00 0.27 0.00 0.00 31.44 29.61 1pyq n GLU 41 CO 0.00 0.00 0.00 0.09 -0.41 0.00 0.00 177.13 176.81 1pyq n ASN 42 N 2.27 -2.10 -4.76 4.31 3.02 0.67 -5.00 115.26 113.68 1pyq n ASN 42 Ca 0.10 0.00 -0.40 0.00 -0.03 0.00 0.00 54.58 54.25 1pyq n ASN 42 Cb 0.35 -0.75 -0.05 0.00 -0.61 0.00 0.00 39.78 38.71 1pyq n ASN 42 CO 0.00 0.00 0.00 -0.70 -2.62 0.00 0.00 177.26 173.94 1pyq s GLU 43 N -0.26 4.73 0.26 3.52 2.12 -0.76 -4.75 118.70 123.56 1pyq s GLU 43 Ca 0.00 1.61 -0.30 0.00 0.36 0.00 0.00 54.97 56.64 1pyq s GLU 43 Cb 0.00 -3.19 -0.11 0.00 0.26 0.00 0.00 34.13 31.09 1pyq s GLU 43 CO 0.00 0.36 1.51 0.00 -0.54 0.00 0.00 175.26 176.58 1pyq s ALA 44 N -1.21 3.68 0.06 6.30 0.00 -1.26 -1.22 121.76 128.11 1pyq s ALA 44 Ca 0.43 1.43 0.05 0.00 0.00 0.00 0.00 51.96 53.87 1pyq s ALA 44 Cb -0.28 -3.60 -0.03 0.00 0.00 0.00 0.00 23.12 19.22 1pyq s ALA 44 CO 0.35 -0.84 -0.13 0.96 0.00 0.00 0.00 175.76 176.10 1pyq s ILE 45 N 0.04 1.03 -0.13 0.00 -4.36 -0.32 -4.57 121.20 112.88 1pyq s ILE 45 Ca 0.61 -1.23 -0.05 0.00 -0.26 0.00 0.00 60.65 59.72 1pyq s ILE 45 Cb -0.44 -1.00 -0.04 0.00 1.25 0.00 0.00 42.46 42.23 1pyq s ILE 45 CO 0.45 -0.22 0.05 -1.81 0.24 0.00 0.00 174.94 173.65 1pyq s ASP 46 N -1.64 5.62 -0.17 4.36 1.01 0.26 -0.92 116.67 125.20 1pyq s ASP 46 Ca -0.03 0.18 0.01 0.00 0.71 0.00 0.00 52.55 53.43 1pyq s ASP 46 Cb -0.10 -1.80 0.01 0.00 1.01 0.00 0.00 42.92 42.04 1pyq s ASP 46 CO 0.02 0.30 -0.19 -0.63 0.21 0.00 0.00 175.17 174.88 1pyq s ILE 47 N -0.40 2.23 -0.28 0.77 1.01 0.71 -0.89 121.20 124.35 1pyq s ILE 47 Ca 0.09 -0.90 -0.07 0.00 0.00 0.00 0.00 60.65 59.77 1pyq s ILE 47 Cb -0.12 -1.93 -0.00 0.00 0.01 0.00 0.00 42.46 40.42 1pyq s ILE 47 CO 0.02 0.53 0.07 0.26 0.00 0.00 0.00 174.94 175.82 1pyq s TRP 48 N 1.11 3.12 -0.49 3.97 0.51 -0.26 -1.22 118.94 125.68 1pyq s TRP 48 Ca 0.00 -0.86 -0.23 0.00 -2.12 0.00 0.00 56.10 52.90 1pyq s TRP 48 Cb -0.14 -2.24 0.03 0.00 -0.81 0.00 0.00 33.47 30.31 1pyq s TRP 48 CO -0.08 -0.53 0.81 1.21 -0.51 0.00 0.00 176.95 177.85 1pyq s ASN 49 N 1.52 6.36 0.29 2.95 3.84 0.37 -0.62 114.94 129.66 1pyq s ASN 49 Ca 0.04 -0.30 0.11 0.00 0.21 0.00 0.00 52.86 52.91 1pyq s ASN 49 Cb -0.16 -2.39 0.43 0.00 -0.55 0.00 0.00 41.25 38.58 1pyq s ASN 49 CO 0.02 -1.01 1.66 0.58 -2.79 0.00 0.00 177.10 175.56 1pyq h VAL 50 N 5.97 1.40 -0.18 -5.21 2.07 -1.26 0.82 116.25 119.86 1pyq h VAL 50 Ca -0.26 -1.92 -0.06 0.00 0.82 0.00 0.00 66.70 65.28 1pyq h VAL 50 Cb 1.08 2.03 -0.00 0.00 -1.52 0.00 0.00 31.29 32.88 1pyq h VAL 50 CO 1.00 0.55 -0.13 0.74 0.02 0.00 0.00 177.57 179.75 1pyq h THR 51 N 0.01 1.32 -0.01 2.57 2.02 -1.89 -3.36 112.91 113.57 1pyq h THR 51 Ca -0.01 -1.24 0.00 0.00 0.77 0.00 0.00 66.41 65.94 1pyq h THR 51 Cb 1.00 1.73 0.00 0.00 -1.74 0.00 0.00 68.15 69.14 1pyq h THR 51 CO 0.07 0.37 -0.02 -0.46 0.37 0.00 0.00 175.52 175.86 1pyq n ASN 52 N -4.54 1.51 0.00 4.18 0.23 -1.23 -5.01 115.26 110.41 1pyq n ASN 52 Ca -0.05 -1.26 0.00 0.00 -0.53 0.00 0.00 54.58 52.74 1pyq n ASN 52 Cb 0.35 0.05 0.00 0.00 -2.08 0.00 0.00 39.78 38.10 1pyq n ASN 52 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1pyq n GLY 53 N 0.43 0.73 3.79 4.83 0.00 0.28 -5.02 105.19 110.23 1pyq n GLY 53 Ca 0.04 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.71 1pyq n GLY 53 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1pyq s LYS 54 N -0.21 3.91 -0.05 1.61 1.02 -1.22 -4.80 119.74 119.99 1pyq s LYS 54 Ca 0.00 1.45 0.01 0.00 0.02 0.00 0.00 55.97 57.46 1pyq s LYS 54 Cb 0.00 -2.27 0.02 0.00 -0.52 0.00 0.00 37.83 35.06 1pyq s LYS 54 CO 0.00 -0.35 -0.07 1.03 -0.92 0.00 0.00 175.35 175.04 1pyq s ARG 55 N -2.93 1.11 0.17 1.68 0.52 -1.26 -0.48 118.95 117.76 1pyq s ARG 55 Ca 0.64 -0.20 -0.11 0.00 -0.52 0.00 0.00 55.73 55.54 1pyq s ARG 55 Cb -0.19 -1.04 -0.00 0.00 0.52 0.00 0.00 34.95 34.24 1pyq s ARG 55 CO 0.24 -0.06 0.34 -0.59 0.02 0.00 0.00 175.30 175.25 1pyq s PHE 56 N 0.89 0.29 0.02 -0.53 -0.71 -0.35 -5.00 117.98 112.58 1pyq s PHE 56 Ca -0.11 -0.65 0.06 0.00 -1.04 0.00 0.00 56.93 55.19 1pyq s PHE 56 Cb -0.15 0.04 -0.02 0.00 -1.21 0.00 0.00 43.02 41.69 1pyq s PHE 56 CO 0.01 -0.77 -0.18 -1.54 -1.34 0.00 0.00 175.22 171.40 1pyq s SER 57 N -2.95 2.10 0.00 1.98 1.04 -1.26 -0.21 113.70 114.40 1pyq s SER 57 Ca 0.16 -0.42 0.00 0.00 0.48 0.00 0.00 55.95 56.17 1pyq s SER 57 Cb 0.02 -0.19 0.00 0.00 0.10 0.00 0.00 66.02 65.95 1pyq s SER 57 CO -0.00 0.16 0.00 1.07 0.98 0.00 0.00 173.24 175.44 1pyq n THR 58 N 2.21 0.00 -4.05 2.02 5.66 -0.10 -5.00 114.28 115.03 1pyq n THR 58 Ca -0.16 0.00 -0.08 0.00 -3.05 0.00 0.00 64.05 60.76 1pyq n THR 58 Cb 0.54 0.00 -0.10 0.00 -1.55 0.00 0.00 70.33 69.22 1pyq n THR 58 CO 0.00 0.00 0.00 -0.72 -3.05 0.00 0.00 175.07 171.30 1pyq s TYR 59 N 0.48 0.42 0.08 1.09 1.13 -1.26 -1.18 117.35 118.12 1pyq s TYR 59 Ca 0.00 -0.87 -0.19 0.00 -1.41 0.00 0.00 57.07 54.60 1pyq s TYR 59 Cb 0.00 -0.31 -0.07 0.00 -1.10 0.00 0.00 41.96 40.48 1pyq s TYR 59 CO 0.00 -0.31 0.57 0.00 -2.51 0.00 0.00 175.55 173.30 1pyq s ALA 60 N -3.04 3.58 0.13 9.51 0.00 -0.36 -1.74 121.76 129.85 1pyq s ALA 60 Ca -0.01 0.03 0.06 0.00 0.00 0.00 0.00 51.96 52.04 1pyq s ALA 60 Cb 0.02 -2.63 -0.04 0.00 0.00 0.00 0.00 23.12 20.47 1pyq s ALA 60 CO -0.07 0.40 -0.15 0.96 0.00 0.00 0.00 175.76 176.90 1pyq s ILE 61 N -1.15 1.43 0.05 0.00 -4.36 -0.21 -0.24 121.20 116.73 1pyq s ILE 61 Ca 0.30 -1.74 -0.29 0.00 -0.26 0.00 0.00 60.65 58.66 1pyq s ILE 61 Cb -0.19 -1.58 -0.05 0.00 1.25 0.00 0.00 42.46 41.89 1pyq s ILE 61 CO 0.19 -0.38 0.92 0.00 0.24 0.00 0.00 174.94 175.91 1pyq s ALA 62 N -2.07 3.24 0.32 2.27 0.00 -1.26 -0.87 121.76 123.38 1pyq s ALA 62 Ca 0.10 0.49 0.06 0.00 0.00 0.00 0.00 51.96 52.61 1pyq s ALA 62 Cb -0.05 -3.24 -0.01 0.00 0.00 0.00 0.00 23.12 19.82 1pyq s ALA 62 CO 0.04 -0.09 0.45 0.00 0.00 0.00 0.00 175.76 176.16 1pyq s ALA 63 N 0.38 4.13 0.18 0.00 0.00 0.76 -4.70 121.76 122.52 1pyq s ALA 63 Ca 0.47 -1.37 -0.33 0.00 0.00 0.00 0.00 51.96 50.72 1pyq s ALA 63 Cb -0.22 -1.72 -0.15 0.00 0.00 0.00 0.00 23.12 21.04 1pyq s ALA 63 CO 0.27 0.02 1.36 -1.91 0.00 0.00 0.00 175.76 175.51 1pyq n GLU 64 N -1.60 1.65 -1.65 0.00 2.13 -1.26 -1.53 120.64 118.37 1pyq n GLU 64 Ca -0.02 0.59 -0.47 0.00 0.66 0.00 0.00 57.16 57.92 1pyq n GLU 64 Cb 0.58 -2.22 -0.04 0.00 0.27 0.00 0.00 31.44 30.03 1pyq n GLU 64 CO 0.00 0.00 0.00 0.54 -0.41 0.00 0.00 177.13 177.26 1pyq n ARG 65 N 2.32 1.84 -0.61 5.31 1.74 -1.26 -1.58 116.66 124.42 1pyq n ARG 65 Ca 0.15 0.66 0.00 0.00 -0.77 0.00 0.00 57.85 57.89 1pyq n ARG 65 Cb 0.27 -2.33 0.00 0.00 -1.02 0.00 0.00 32.46 29.37 1pyq n ARG 65 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1pyq n GLY 66 N 2.64 1.26 0.21 -0.13 0.00 -1.26 -4.90 105.19 103.01 1pyq n GLY 66 Ca 0.15 0.00 0.08 0.00 0.00 0.00 0.00 46.02 46.25 1pyq n GLY 66 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1pyq h SER 67 N 0.00 0.00 -2.14 1.61 4.64 -1.64 -3.47 113.55 112.54 1pyq h SER 67 Ca 0.00 0.00 -0.37 0.00 -0.47 0.00 0.00 61.79 60.95 1pyq h SER 67 Cb 0.00 0.00 -0.09 0.00 -0.31 0.00 0.00 62.40 62.00 1pyq h SER 67 CO 0.00 0.28 -0.41 0.54 -0.87 0.00 0.00 176.83 176.37 1pyq n ARG 68 N -3.38 -1.61 -2.57 4.77 1.74 -1.26 -4.96 116.66 109.38 1pyq n ARG 68 Ca 0.00 0.99 -0.40 0.00 -0.77 0.00 0.00 57.85 57.67 1pyq n ARG 68 Cb 0.48 -5.48 -0.05 0.00 -1.02 0.00 0.00 32.46 26.39 1pyq n ARG 68 CO 0.00 0.00 0.00 0.42 -1.52 0.00 0.00 177.63 176.53 1pyq s ILE 69 N -2.73 3.80 -0.29 0.55 1.01 -1.26 -4.87 121.20 117.41 1pyq s ILE 69 Ca 0.00 1.71 -0.01 0.00 0.00 0.00 0.00 60.65 62.35 1pyq s ILE 69 Cb 0.00 -4.09 0.09 0.00 0.01 0.00 0.00 42.46 38.47 1pyq s ILE 69 CO 0.00 0.37 0.07 -0.63 0.00 0.00 0.00 174.94 174.74 1pyq s ILE 70 N -0.83 1.01 -0.21 2.92 -1.09 -1.25 -1.64 121.20 120.12 1pyq s ILE 70 Ca 0.45 -1.32 -0.01 0.00 -2.23 0.00 0.00 60.65 57.54 1pyq s ILE 70 Cb -0.29 -1.67 0.02 0.00 -1.58 0.00 0.00 42.46 38.94 1pyq s ILE 70 CO 0.36 -0.53 -0.12 -0.55 -1.23 0.00 0.00 174.94 172.88 1pyq s SER 71 N 1.57 3.81 -0.35 3.58 0.15 0.04 -0.64 113.70 121.87 1pyq s SER 71 Ca 0.06 -0.68 -0.16 0.00 0.70 0.00 0.00 55.95 55.87 1pyq s SER 71 Cb -0.18 -1.60 -0.01 0.00 -1.71 0.00 0.00 66.02 62.53 1pyq s SER 71 CO -0.19 -0.05 0.42 -0.69 1.20 0.00 0.00 173.24 173.93 1pyq s VAL 72 N 1.34 5.11 -0.00 4.45 1.01 -0.36 -1.20 120.40 130.74 1pyq s VAL 72 Ca 0.03 0.13 0.02 0.00 0.00 0.00 0.00 61.98 62.16 1pyq s VAL 72 Cb -0.15 -3.89 -0.04 0.00 0.00 0.00 0.00 36.38 32.31 1pyq s VAL 72 CO -0.08 -0.16 -0.00 0.20 0.00 0.00 0.00 175.10 175.06 1pyq s ASN 73 N 1.75 5.10 1.10 3.32 0.02 -0.38 -2.15 114.94 123.70 1pyq s ASN 73 Ca 0.14 -0.01 0.00 0.00 -1.02 0.00 0.00 52.86 51.97 1pyq s ASN 73 Cb -0.16 -1.33 0.00 0.00 0.02 0.00 0.00 41.25 39.78 1pyq s ASN 73 CO 0.12 0.28 0.00 0.61 0.02 0.00 0.00 177.10 178.13 1pyq n GLY 74 N 1.40 2.12 0.39 0.66 0.00 0.98 -2.06 105.19 108.68 1pyq n GLY 74 Ca -0.15 -0.47 0.17 0.00 0.00 0.00 0.00 46.02 45.58 1pyq n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1pyq h ALA 75 N -0.60 2.22 0.00 4.61 0.00 -1.87 -0.82 119.26 122.80 1pyq h ALA 75 Ca 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 1pyq h ALA 75 Cb 0.00 -0.03 -0.00 0.00 0.00 0.00 0.00 17.79 17.75 1pyq h ALA 75 CO 0.00 -0.43 -0.05 0.00 0.00 0.00 0.00 179.25 178.77 1pyq h ALA 76 N 1.64 1.11 0.00 0.00 0.00 -1.77 -1.81 119.26 118.44 1pyq h ALA 76 Ca 0.38 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.25 1pyq h ALA 76 Cb 0.98 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.76 1pyq h ALA 76 CO -0.11 0.06 0.00 0.00 0.00 0.00 0.00 179.25 179.20 1pyq n ALA 77 N -2.16 1.44 0.73 0.00 0.00 -0.31 -0.72 120.51 119.49 1pyq n ALA 77 Ca -0.01 0.14 0.11 0.00 0.00 0.00 0.00 53.44 53.67 1pyq n ALA 77 Cb 0.20 -1.37 0.46 0.00 0.00 0.00 0.00 19.45 18.75 1pyq n ALA 77 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1pyq n HIS 78 N -2.29 0.07 0.36 0.00 8.25 -0.68 -3.82 115.22 117.11 1pyq n HIS 78 Ca 0.01 0.02 0.04 0.00 -0.26 0.00 0.00 57.72 57.53 1pyq n HIS 78 Cb 0.16 -0.54 -0.04 0.00 1.12 0.00 0.00 29.99 30.70 1pyq n HIS 78 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1pyq s ALA 80 N -1.64 -1.08 0.17 0.00 0.00 -1.10 -4.82 121.76 113.29 1pyq s ALA 80 Ca 0.03 0.74 0.08 0.00 0.00 0.00 0.00 51.96 52.81 1pyq s ALA 80 Cb 0.06 -0.11 -0.04 0.00 0.00 0.00 0.00 23.12 23.03 1pyq s ALA 80 CO 0.30 -0.28 -0.16 -1.12 0.00 0.00 0.00 175.76 174.50 1pyq s SER 81 N -0.98 2.49 0.10 0.00 0.01 -1.26 -4.60 113.70 109.46 1pyq s SER 81 Ca -0.10 -0.90 -0.35 0.00 1.31 0.00 0.00 55.95 55.91 1pyq s SER 81 Cb -0.04 -0.13 -0.14 0.00 0.21 0.00 0.00 66.02 65.92 1pyq s SER 81 CO 0.05 -0.10 1.56 0.52 0.41 0.00 0.00 173.24 175.67 1pyq n VAL 82 N 0.12 0.07 0.00 3.43 0.31 -1.26 -1.51 118.33 119.50 1pyq n VAL 82 Ca -0.12 -0.01 0.00 0.00 -0.01 0.00 0.00 64.34 64.20 1pyq n VAL 82 Cb 0.58 -1.39 0.00 0.00 -0.91 0.00 0.00 33.84 32.12 1pyq n VAL 82 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1pyq n GLY 83 N 3.33 3.23 3.77 2.92 0.00 -0.32 -5.00 105.19 113.12 1pyq n GLY 83 Ca 0.18 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.83 1pyq n GLY 83 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1pyq s ASP 84 N -0.68 6.03 -0.21 1.61 1.01 -0.57 -4.72 116.67 119.14 1pyq s ASP 84 Ca 0.00 2.33 -0.13 0.00 0.71 0.00 0.00 52.55 55.46 1pyq s ASP 84 Cb 0.00 -2.60 -0.05 0.00 1.01 0.00 0.00 42.92 41.28 1pyq s ASP 84 CO 0.00 -1.02 0.26 -0.63 0.21 0.00 0.00 175.17 173.99 1pyq s ILE 85 N -1.56 5.30 0.15 0.77 -1.09 -1.26 -1.23 121.20 122.29 1pyq s ILE 85 Ca 0.66 0.43 0.05 0.00 -2.23 0.00 0.00 60.65 59.55 1pyq s ILE 85 Cb -0.29 -3.60 -0.04 0.00 -1.58 0.00 0.00 42.46 36.95 1pyq s ILE 85 CO 0.35 0.34 -0.11 0.68 -1.23 0.00 0.00 174.94 174.96 1pyq s VAL 86 N 0.93 1.23 -0.13 2.92 -7.23 0.01 -0.78 120.40 117.34 1pyq s VAL 86 Ca 0.13 -2.04 0.01 0.00 -1.81 0.00 0.00 61.98 58.27 1pyq s VAL 86 Cb -0.13 -1.83 -0.01 0.00 0.56 0.00 0.00 36.38 34.97 1pyq s VAL 86 CO 0.05 -0.71 -0.16 -0.63 -0.31 0.00 0.00 175.10 173.34 1pyq s ILE 87 N -3.18 2.66 -0.20 -0.62 1.01 0.21 -1.32 121.20 119.76 1pyq s ILE 87 Ca 0.16 -0.79 -0.01 0.00 0.00 0.00 0.00 60.65 60.01 1pyq s ILE 87 Cb 0.02 -2.10 0.01 0.00 0.01 0.00 0.00 42.46 40.39 1pyq s ILE 87 CO 0.01 0.53 -0.13 -0.63 0.00 0.00 0.00 174.94 174.72 1pyq s ILE 88 N 0.55 2.66 0.08 2.92 1.01 -0.68 -1.10 121.20 126.64 1pyq s ILE 88 Ca -0.10 -0.74 0.07 0.00 0.00 0.00 0.00 60.65 59.88 1pyq s ILE 88 Cb -0.16 -2.17 -0.03 0.00 0.01 0.00 0.00 42.46 40.11 1pyq s ILE 88 CO 0.04 0.49 -0.18 0.00 0.00 0.00 0.00 174.94 175.29 1pyq s ALA 89 N 1.34 1.53 0.14 9.38 0.00 -0.07 -0.55 121.76 133.52 1pyq s ALA 89 Ca 0.05 -1.09 0.10 0.00 0.00 0.00 0.00 51.96 51.02 1pyq s ALA 89 Cb -0.14 -0.21 -0.04 0.00 0.00 0.00 0.00 23.12 22.74 1pyq s ALA 89 CO -0.08 0.29 -0.23 -1.54 0.00 0.00 0.00 175.76 174.20 1pyq s SER 90 N -1.66 3.58 0.03 0.00 1.04 -0.66 -0.57 113.70 115.46 1pyq s SER 90 Ca 0.03 -0.69 0.07 0.00 0.48 0.00 0.00 55.95 55.85 1pyq s SER 90 Cb -0.10 -0.36 -0.02 0.00 0.10 0.00 0.00 66.02 65.64 1pyq s SER 90 CO 0.03 0.17 -0.22 -0.36 0.98 0.00 0.00 173.24 173.84 1pyq s PHE 91 N -1.20 1.94 0.26 5.02 0.40 -1.26 -0.30 117.98 122.83 1pyq s PHE 91 Ca 0.17 -0.38 0.06 0.00 -0.60 0.00 0.00 56.93 56.18 1pyq s PHE 91 Cb -0.10 -1.18 -0.05 0.00 0.51 0.00 0.00 43.02 42.19 1pyq s PHE 91 CO 0.08 0.06 -0.07 0.14 0.70 0.00 0.00 175.22 176.14 1pyq s VAL 92 N -0.71 1.58 0.10 -0.44 -7.23 -0.25 -4.84 120.40 108.61 1pyq s VAL 92 Ca 0.08 -2.13 0.07 0.00 -1.81 0.00 0.00 61.98 58.19 1pyq s VAL 92 Cb -0.09 -2.35 -0.04 0.00 0.56 0.00 0.00 36.38 34.46 1pyq s VAL 92 CO 0.01 -0.36 -0.08 0.42 -0.31 0.00 0.00 175.10 174.77 1pyq s THR 93 N -3.06 3.48 0.04 5.32 -4.23 -1.26 -0.51 115.64 115.42 1pyq s THR 93 Ca 0.28 -1.21 -0.27 0.00 -1.18 0.00 0.00 61.69 59.31 1pyq s THR 93 Cb 0.03 -2.63 0.09 0.00 1.34 0.00 0.00 72.50 71.33 1pyq s THR 93 CO 0.10 0.12 0.76 0.00 -0.54 0.00 0.00 174.62 175.06 1pyq s MET 94 N -2.20 1.01 0.92 3.99 0.23 -0.71 -4.97 119.30 117.56 1pyq s MET 94 Ca 0.22 -0.25 -0.10 0.00 -1.03 0.00 0.00 55.69 54.53 1pyq s MET 94 Cb -0.11 0.47 0.15 0.00 -1.53 0.00 0.00 34.83 33.80 1pyq s MET 94 CO 0.14 -0.42 1.13 -2.14 -2.03 0.00 0.00 175.02 171.71 1pyq s PRO 95 N -2.92 1.00 0.23 3.16 0.02 -1.26 -0.73 135.00 134.49 1pyq s PRO 95 Ca 0.01 1.46 -0.07 0.00 0.02 0.00 0.00 61.00 62.41 1pyq s PRO 95 Cb -0.01 -1.73 0.29 0.00 0.02 0.00 0.00 34.50 33.07 1pyq s PRO 95 CO -0.07 -2.62 1.82 0.22 -0.33 0.00 0.00 177.00 176.03 1pyq h ASP 96 N -1.86 0.67 -0.56 2.53 3.58 -1.88 -1.45 116.42 117.45 1pyq h ASP 96 Ca -0.44 0.03 -0.10 0.00 0.42 0.00 0.00 57.03 56.93 1pyq h ASP 96 Cb 1.27 -0.11 -0.02 0.00 1.72 0.00 0.00 39.33 42.19 1pyq h ASP 96 CO 0.43 0.43 -0.05 -0.08 -2.88 0.00 0.00 179.24 177.09 1pyq h GLU 97 N 0.81 1.03 -0.51 0.28 4.81 -1.91 -1.19 114.58 117.89 1pyq h GLU 97 Ca 0.34 -0.35 -0.04 0.00 -0.13 0.00 0.00 59.36 59.19 1pyq h GLU 97 Cb 0.20 -0.08 -0.02 0.00 0.63 0.00 0.00 28.75 29.47 1pyq h GLU 97 CO -0.19 1.04 0.18 0.93 -0.73 0.00 0.00 179.01 180.24 1pyq h GLU 98 N 0.93 0.78 -0.38 1.92 3.07 -1.86 -2.93 114.58 116.11 1pyq h GLU 98 Ca 0.16 -0.16 -0.00 0.00 -0.50 0.00 0.00 59.36 58.86 1pyq h GLU 98 Cb 0.60 -0.12 -0.02 0.00 -0.84 0.00 0.00 28.75 28.38 1pyq h GLU 98 CO 0.04 0.71 0.23 0.00 -1.40 0.00 0.00 179.01 178.59 1pyq h ALA 99 N 1.03 1.69 0.00 3.43 0.00 -0.84 -2.10 119.26 122.47 1pyq h ALA 99 Ca 0.17 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.03 1pyq h ALA 99 Cb 0.24 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.88 1pyq h ALA 99 CO -0.01 0.28 0.00 0.00 0.00 0.00 0.00 179.25 179.52 1pyq h ARG 100 N 0.52 0.00 0.00 0.00 3.08 -1.03 -2.84 114.38 114.11 1pyq h ARG 100 Ca 0.14 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.19 1pyq h ARG 100 Cb -0.02 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.03 1pyq h ARG 100 CO -0.03 0.00 -0.01 0.25 -1.07 0.00 0.00 179.97 179.11 1pyq n THR 101 N -2.63 1.21 -2.41 2.04 -2.24 -0.86 -5.06 114.28 104.33 1pyq n THR 101 Ca 0.01 -1.32 -0.41 0.00 -2.27 0.00 0.00 64.05 60.06 1pyq n THR 101 Cb 0.24 0.29 -0.04 0.00 -2.10 0.00 0.00 70.33 68.72 1pyq n THR 101 CO 0.00 0.00 0.00 0.86 -0.57 0.00 0.00 175.07 175.36 1pyq s TRP 102 N -1.52 3.48 -0.23 4.78 -0.11 -0.85 -5.04 118.94 119.46 1pyq s TRP 102 Ca 0.10 1.60 0.00 0.00 1.22 0.00 0.00 56.10 59.02 1pyq s TRP 102 Cb 0.09 -3.37 0.03 0.00 -1.50 0.00 0.00 33.47 28.72 1pyq s TRP 102 CO 0.01 -0.87 -0.11 -0.98 -4.62 0.00 0.00 176.95 170.37 1pyq s ARG 103 N -1.18 2.76 0.66 5.86 1.04 -1.26 -5.06 118.95 121.78 1pyq s ARG 103 Ca 0.47 -1.01 -0.17 0.00 -1.04 0.00 0.00 55.73 53.98 1pyq s ARG 103 Cb -0.33 -2.84 0.00 0.00 -2.04 0.00 0.00 34.95 29.74 1pyq s ARG 103 CO 0.41 -0.38 1.21 -2.14 -0.04 0.00 0.00 175.30 174.37 1pyq s PRO 104 N 1.27 2.54 -0.43 3.89 0.02 -1.26 -4.99 135.00 136.04 1pyq s PRO 104 Ca -0.00 1.80 -0.23 0.00 0.02 0.00 0.00 61.00 62.59 1pyq s PRO 104 Cb -0.16 -1.88 0.02 0.00 0.02 0.00 0.00 34.50 32.50 1pyq s PRO 104 CO -0.07 -1.53 0.78 -0.80 -0.33 0.00 0.00 177.00 175.04 1pyq s ASN 105 N -1.82 6.44 -0.10 2.53 0.01 -0.15 -4.93 114.94 116.92 1pyq s ASN 105 Ca 0.76 -0.00 0.04 0.00 -0.71 0.00 0.00 52.86 52.95 1pyq s ASN 105 Cb -0.30 -2.38 -0.00 0.00 0.41 0.00 0.00 41.25 38.97 1pyq s ASN 105 CO 0.40 -0.86 -0.22 -0.69 -1.51 0.00 0.00 177.10 174.22 1pyq s VAL 106 N 3.22 2.25 -0.12 1.60 1.01 -1.26 -1.14 120.40 125.95 1pyq s VAL 106 Ca 0.30 -0.96 0.00 0.00 0.00 0.00 0.00 61.98 61.32 1pyq s VAL 106 Cb -0.12 -1.87 -0.01 0.00 0.00 0.00 0.00 36.38 34.38 1pyq s VAL 106 CO 0.21 0.56 -0.15 0.00 0.00 0.00 0.00 175.10 175.72 1pyq s ALA 107 N 0.24 2.56 0.07 5.51 0.00 -0.55 -4.92 121.76 124.67 1pyq s ALA 107 Ca -0.15 -0.90 0.04 0.00 0.00 0.00 0.00 51.96 50.96 1pyq s ALA 107 Cb -0.17 -1.16 -0.04 0.00 0.00 0.00 0.00 23.12 21.76 1pyq s ALA 107 CO 0.07 0.26 -0.02 0.71 0.00 0.00 0.00 175.76 176.79 1pyq s TYR 108 N 0.34 2.97 0.08 0.00 2.02 -1.26 -0.63 117.35 120.87 1pyq s TYR 108 Ca -0.12 -0.02 0.06 0.00 -0.37 0.00 0.00 57.07 56.62 1pyq s TYR 108 Cb -0.16 -1.56 -0.03 0.00 -0.40 0.00 0.00 41.96 39.81 1pyq s TYR 108 CO 0.06 0.46 -0.16 -0.06 -1.57 0.00 0.00 175.55 174.29 1pyq s PHE 109 N -1.24 1.35 0.16 2.71 0.40 -1.17 0.05 117.98 120.25 1pyq s PHE 109 Ca 0.23 -0.45 -0.06 0.00 -0.60 0.00 0.00 56.93 56.05 1pyq s PHE 109 Cb -0.12 -0.75 -0.02 0.00 0.51 0.00 0.00 43.02 42.64 1pyq s PHE 109 CO 0.16 0.09 0.22 -1.83 0.70 0.00 0.00 175.22 174.56 1pyq s GLU 110 N -1.81 1.12 4.30 0.44 -1.05 -0.58 -4.90 118.70 116.22 1pyq s GLU 110 Ca 0.00 -1.28 0.00 0.00 -0.15 0.00 0.00 54.97 53.54 1pyq s GLU 110 Cb -0.10 0.34 0.00 0.00 -0.44 0.00 0.00 34.13 33.93 1pyq s GLU 110 CO 0.03 -0.39 0.00 0.41 0.95 0.00 0.00 175.26 176.26 1pyq n GLY 111 N -0.20 3.18 2.33 -3.83 0.00 -1.26 -0.95 105.19 104.48 1pyq n GLY 111 Ca -0.06 0.03 -0.37 0.00 0.00 0.00 0.00 46.02 45.62 1pyq n GLY 111 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1pyq n ASP 112 N 3.82 8.38 -4.14 1.61 2.03 -1.26 -4.53 116.55 122.46 1pyq n ASP 112 Ca 0.00 -2.71 -0.31 0.00 0.52 0.00 0.00 54.79 52.29 1pyq n ASP 112 Cb 0.00 -1.50 -0.04 0.00 -0.72 0.00 0.00 41.12 38.86 1pyq n ASP 112 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 1pyq n ASN 113 N 3.04 -1.21 -4.66 1.67 3.02 -1.13 -4.94 115.26 111.05 1pyq n ASN 113 Ca 0.73 -1.07 -0.41 0.00 -0.03 0.00 0.00 54.58 53.80 1pyq n ASN 113 Cb 0.28 -2.64 -0.05 0.00 -0.61 0.00 0.00 39.78 36.76 1pyq n ASN 113 CO 0.00 0.00 0.00 -0.70 -2.62 0.00 0.00 177.26 173.94 1pyq s GLU 114 N -6.86 4.24 -0.07 3.52 2.12 -0.12 -4.91 118.70 116.63 1pyq s GLU 114 Ca 0.30 0.80 -0.30 0.00 0.36 0.00 0.00 54.97 56.13 1pyq s GLU 114 Cb -0.16 -3.58 -0.02 0.00 0.26 0.00 0.00 34.13 30.62 1pyq s GLU 114 CO 0.93 -0.30 1.05 1.41 -0.54 0.00 0.00 175.26 177.81 1pyq s MET 115 N 2.08 4.43 0.00 4.30 -2.45 -1.26 -1.52 119.30 124.88 1pyq s MET 115 Ca 0.33 1.47 0.28 0.00 -1.25 0.00 0.00 55.69 56.52 1pyq s MET 115 Cb -0.16 -3.52 1.67 0.00 1.25 0.00 0.00 34.83 34.07 1pyq s MET 115 CO 0.11 -0.29 2.01 1.63 1.05 0.00 0.00 175.02 179.53