#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pyq s ILE 2 N 0.00 4.87 0.11 3.17 -1.09 -1.26 -0.98 121.20 126.01 1pyq s ILE 2 Ca 0.00 0.00 -0.03 0.00 -2.23 0.00 0.00 60.65 58.40 1pyq s ILE 2 Cb 0.00 -3.24 -0.05 0.00 -1.58 0.00 0.00 42.46 37.59 1pyq s ILE 2 CO 0.00 0.39 0.31 -0.13 -1.23 0.00 0.00 174.94 174.27 1pyq s ARG 3 N 0.94 3.54 -0.24 2.79 1.81 0.09 -4.92 118.95 122.96 1pyq s ARG 3 Ca 0.05 -0.24 -0.08 0.00 -1.72 0.00 0.00 55.73 53.74 1pyq s ARG 3 Cb -0.14 -2.93 -0.03 0.00 -0.45 0.00 0.00 34.95 31.40 1pyq s ARG 3 CO 0.03 0.52 0.08 0.99 -0.68 0.00 0.00 175.30 176.24 1pyq s THR 4 N -1.60 4.51 0.07 0.02 2.01 -1.26 -2.12 115.64 117.26 1pyq s THR 4 Ca 0.38 -0.11 0.06 0.00 0.31 0.00 0.00 61.69 62.34 1pyq s THR 4 Cb -0.12 -3.10 -0.03 0.00 0.01 0.00 0.00 72.50 69.26 1pyq s THR 4 CO 0.26 0.35 -0.17 -0.04 -0.69 0.00 0.00 174.62 174.33 1pyq s MET 5 N 1.37 1.03 0.01 4.92 1.00 0.16 -4.97 119.30 122.82 1pyq s MET 5 Ca 0.05 -0.96 -0.30 0.00 0.00 0.00 0.00 55.69 54.49 1pyq s MET 5 Cb -0.15 -1.13 -0.08 0.00 0.00 0.00 0.00 34.83 33.47 1pyq s MET 5 CO 0.04 0.27 1.96 -1.17 0.00 0.00 0.00 175.02 176.12 1pyq s LEU 6 N -1.54 4.35 -0.07 -0.03 2.96 -1.26 -1.17 118.68 121.91 1pyq s LEU 6 Ca 0.03 2.57 -0.22 0.00 -0.22 0.00 0.00 54.13 56.29 1pyq s LEU 6 Cb -0.09 -3.53 -0.30 0.00 0.50 0.00 0.00 46.19 42.77 1pyq s LEU 6 CO 0.02 -1.12 0.81 -0.61 -1.32 0.00 0.00 176.35 174.14 1pyq h GLN 7 N 10.86 0.24 -1.85 1.98 -0.00 -1.06 -3.38 115.11 121.88 1pyq h GLN 7 Ca -0.48 -0.40 0.20 0.00 -0.00 0.00 0.00 58.65 57.96 1pyq h GLN 7 Cb 1.23 0.15 -0.16 0.00 0.00 0.00 0.00 27.48 28.70 1pyq h GLN 7 CO 0.94 1.19 0.66 0.20 0.00 0.00 0.00 178.83 181.83 1pyq s GLY 8 N -4.48 -0.37 -0.01 2.39 0.00 -1.14 -0.86 107.32 102.85 1pyq s GLY 8 Ca -0.16 1.19 -0.18 0.00 0.00 0.00 0.00 44.72 45.58 1pyq s GLY 8 CO 0.79 0.39 0.38 -1.59 0.00 0.00 0.00 173.10 173.07 1pyq s LYS 9 N -2.76 0.77 -0.34 2.90 -2.85 0.35 -1.77 119.74 116.04 1pyq s LYS 9 Ca 0.08 -0.15 -0.14 0.00 -1.00 0.00 0.00 55.97 54.76 1pyq s LYS 9 Cb -0.01 0.35 -0.01 0.00 -2.06 0.00 0.00 37.83 36.10 1pyq s LYS 9 CO -0.06 -0.23 0.31 -0.51 0.10 0.00 0.00 175.35 174.97 1pyq s LEU 10 N -1.42 4.49 -0.49 2.77 1.43 0.39 -1.42 118.68 124.43 1pyq s LEU 10 Ca -0.12 -0.32 -0.18 0.00 -1.03 0.00 0.00 54.13 52.48 1pyq s LEU 10 Cb -0.04 -2.26 0.06 0.00 0.03 0.00 0.00 46.19 43.98 1pyq s LEU 10 CO 0.04 -0.30 0.56 -2.28 0.23 0.00 0.00 176.35 174.60 1pyq s HIS 11 N 1.90 3.10 -0.94 0.29 5.65 0.03 -2.17 115.29 123.14 1pyq s HIS 11 Ca 0.09 -0.59 -0.05 0.00 0.25 0.00 0.00 55.06 54.76 1pyq s HIS 11 Cb -0.17 -3.40 -0.06 0.00 -1.18 0.00 0.00 32.58 27.77 1pyq s HIS 11 CO 0.11 -0.95 0.83 0.54 -0.65 0.00 0.00 174.74 174.62 1pyq n ARG 12 N 5.93 -2.01 -3.00 2.88 1.74 -1.13 -3.69 116.66 117.37 1pyq n ARG 12 Ca -0.08 0.82 -0.27 0.00 -0.77 0.00 0.00 57.85 57.55 1pyq n ARG 12 Cb 0.45 -5.45 -0.01 0.00 -1.02 0.00 0.00 32.46 26.43 1pyq n ARG 12 CO 0.00 0.00 0.00 0.14 -1.52 0.00 0.00 177.63 176.25 1pyq s VAL 13 N -3.34 4.96 -0.13 1.55 -7.23 -0.59 -4.67 120.40 110.95 1pyq s VAL 13 Ca 0.40 0.07 -0.09 0.00 -1.81 0.00 0.00 61.98 60.55 1pyq s VAL 13 Cb -0.05 -3.82 -0.04 0.00 0.56 0.00 0.00 36.38 33.03 1pyq s VAL 13 CO 0.67 -0.62 0.17 -1.59 -0.31 0.00 0.00 175.10 173.42 1pyq s LYS 14 N -4.25 3.67 0.09 4.82 0.00 -1.26 -0.58 119.74 122.22 1pyq s LYS 14 Ca 0.45 -0.10 -0.31 0.00 0.00 0.00 0.00 55.97 56.02 1pyq s LYS 14 Cb -0.10 -3.25 -0.08 0.00 0.00 0.00 0.00 37.83 34.40 1pyq s LYS 14 CO 0.38 0.65 1.47 0.08 0.00 0.00 0.00 175.35 177.92 1pyq s VAL 15 N -0.68 3.22 0.46 1.79 1.01 0.07 -4.45 120.40 121.81 1pyq s VAL 15 Ca 0.14 0.80 0.07 0.00 0.00 0.00 0.00 61.98 62.99 1pyq s VAL 15 Cb -0.12 -3.52 -0.02 0.00 0.00 0.00 0.00 36.38 32.73 1pyq s VAL 15 CO 0.03 0.04 0.28 0.42 0.00 0.00 0.00 175.10 175.88 1pyq s THR 16 N 1.63 2.16 0.84 3.92 -4.23 0.36 -0.59 115.64 119.73 1pyq s THR 16 Ca 0.67 -1.56 -0.11 0.00 -1.18 0.00 0.00 61.69 59.51 1pyq s THR 16 Cb -0.37 -2.72 0.10 0.00 1.34 0.00 0.00 72.50 70.85 1pyq s THR 16 CO 0.30 0.00 1.11 -1.00 -0.54 0.00 0.00 174.62 174.49 1pyq s HIS 17 N -2.63 2.20 -0.04 3.99 3.76 -1.26 -4.44 115.29 116.86 1pyq s HIS 17 Ca 0.39 1.59 -0.21 0.00 -0.15 0.00 0.00 55.06 56.69 1pyq s HIS 17 Cb 0.00 -3.16 -0.05 0.00 1.11 0.00 0.00 32.58 30.49 1pyq s HIS 17 CO 0.23 -2.26 0.61 0.00 -0.85 0.00 0.00 174.74 172.47 1pyq s ALA 18 N -2.81 3.43 0.13 -1.40 0.00 -1.26 -4.68 121.76 115.18 1pyq s ALA 18 Ca 0.63 0.03 -0.12 0.00 0.00 0.00 0.00 51.96 52.50 1pyq s ALA 18 Cb -0.19 -2.80 -0.05 0.00 0.00 0.00 0.00 23.12 20.08 1pyq s ALA 18 CO 0.57 0.05 1.46 -0.44 0.00 0.00 0.00 175.76 177.40 1pyq h ASP 19 N 6.19 0.93 -1.77 0.00 5.19 -1.97 -3.46 116.42 121.53 1pyq h ASP 19 Ca -0.43 -0.46 -0.60 0.00 -0.62 0.00 0.00 57.03 54.92 1pyq h ASP 19 Cb 1.20 -0.26 -0.11 0.00 0.18 0.00 0.00 39.33 40.33 1pyq h ASP 19 CO 0.73 1.20 -0.60 -1.48 -3.12 0.00 0.00 179.24 175.97 1pyq s LEU 20 N -8.94 2.94 -0.28 1.55 2.34 -1.26 -5.11 118.68 109.92 1pyq s LEU 20 Ca -0.11 -1.17 -0.29 0.00 0.06 0.00 0.00 54.13 52.62 1pyq s LEU 20 Cb 0.10 -1.16 0.01 0.00 -0.56 0.00 0.00 46.19 44.58 1pyq s LEU 20 CO 0.87 -0.37 1.08 -2.28 -1.06 0.00 0.00 176.35 174.58 1pyq s HIS 21 N -2.61 3.19 0.21 3.48 5.65 -1.26 -5.04 115.29 118.91 1pyq s HIS 21 Ca 0.36 1.28 0.08 0.00 0.25 0.00 0.00 55.06 57.02 1pyq s HIS 21 Cb 0.05 -3.54 -0.04 0.00 -1.18 0.00 0.00 32.58 27.86 1pyq s HIS 21 CO 0.19 -0.73 0.03 0.71 -0.65 0.00 0.00 174.74 174.29 1pyq s TYR 22 N 3.51 2.86 0.36 3.88 2.02 -1.26 -5.09 117.35 123.63 1pyq s TYR 22 Ca 0.46 -0.15 -0.28 0.00 -0.37 0.00 0.00 57.07 56.73 1pyq s TYR 22 Cb -0.14 -1.34 -0.10 0.00 -0.40 0.00 0.00 41.96 39.98 1pyq s TYR 22 CO 0.12 0.55 1.37 -1.21 -1.57 0.00 0.00 175.55 174.81 1pyq s GLU 23 N -3.28 4.18 0.65 -0.62 2.02 -1.26 -4.87 118.70 115.53 1pyq s GLU 23 Ca 0.29 2.33 -0.18 0.00 0.02 0.00 0.00 54.97 57.44 1pyq s GLU 23 Cb -0.08 -2.97 -0.02 0.00 0.10 0.00 0.00 34.13 31.16 1pyq s GLU 23 CO 0.20 -0.38 1.15 0.00 0.02 0.00 0.00 175.26 176.25 1pyq n ALA 24 N 0.54 0.65 -0.35 5.21 0.00 -1.26 -3.35 120.51 121.95 1pyq n ALA 24 Ca 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 53.44 53.42 1pyq n ALA 24 Cb 0.41 -2.23 0.00 0.00 0.00 0.00 0.00 19.45 17.63 1pyq n ALA 24 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1pyq n GLY 25 N 1.05 1.19 3.72 0.00 0.00 0.69 -4.92 105.19 106.92 1pyq n GLY 25 Ca 0.15 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.91 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 -3.07 4.30 -0.16 1.61 1.04 -1.21 -4.19 113.70 112.00 1pyq s SER 26 Ca 0.00 -1.18 0.00 0.00 0.48 0.00 0.00 55.95 55.26 1pyq s SER 26 Cb 0.00 -0.38 0.03 0.00 0.10 0.00 0.00 66.02 65.77 1pyq s SER 26 CO 0.00 -0.56 -0.13 0.00 0.98 0.00 0.00 173.24 173.53 1pyq s ALA 28 N 1.46 3.36 -0.05 0.00 0.00 -0.56 -1.21 121.76 124.76 1pyq s ALA 28 Ca 0.03 0.10 0.01 0.00 0.00 0.00 0.00 51.96 52.10 1pyq s ALA 28 Cb -0.14 -2.96 0.02 0.00 0.00 0.00 0.00 23.12 20.04 1pyq s ALA 28 CO -0.10 -0.15 -0.05 0.42 0.00 0.00 0.00 175.76 175.88 1pyq s ILE 29 N 0.92 0.59 -0.18 0.00 1.01 0.09 -1.43 121.20 122.20 1pyq s ILE 29 Ca 0.37 -0.12 -0.42 0.00 0.00 0.00 0.00 60.65 60.48 1pyq s ILE 29 Cb -0.17 -0.63 -0.20 0.00 0.01 0.00 0.00 42.46 41.47 1pyq s ILE 29 CO 0.17 0.25 1.24 -0.67 0.00 0.00 0.00 174.94 175.93 1pyq n ASP 30 N 4.26 0.43 0.13 3.58 -0.08 -0.73 -0.62 116.55 123.52 1pyq n ASP 30 Ca -0.21 1.14 0.08 0.00 -1.51 0.00 0.00 54.79 54.29 1pyq n ASP 30 Cb 0.51 -0.88 0.57 0.00 2.34 0.00 0.00 41.12 43.65 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 3.65 0.20 -0.93 -0.67 5.75 -1.12 0.54 115.11 122.53 1pyq h GLN 31 Ca -0.47 -0.01 0.10 0.00 -0.15 0.00 0.00 58.65 58.11 1pyq h GLN 31 Cb 1.37 -0.04 -0.07 0.00 1.07 0.00 0.00 27.48 29.81 1pyq h GLN 31 CO 0.75 0.13 0.60 -0.44 -2.65 0.00 0.00 178.83 177.22 1pyq h ASP 32 N 0.20 0.85 -0.10 -0.69 3.32 -1.87 0.00 116.42 118.13 1pyq h ASP 32 Ca 0.09 0.03 -0.15 0.00 0.02 0.00 0.00 57.03 57.01 1pyq h ASP 32 Cb 0.11 -0.15 0.01 0.00 0.22 0.00 0.00 39.33 39.51 1pyq h ASP 32 CO -0.02 0.50 -0.53 -0.26 -1.72 0.00 0.00 179.24 177.21 1pyq h PHE 33 N 0.94 0.72 -0.78 4.55 0.04 -1.24 -2.34 116.94 118.83 1pyq h PHE 33 Ca 0.43 -0.32 0.04 0.00 2.80 0.00 0.00 57.97 60.92 1pyq h PHE 33 Cb 0.40 -0.11 -0.05 0.00 2.20 0.00 0.00 35.95 38.39 1pyq h PHE 33 CO -0.00 1.11 0.49 -0.07 -0.60 0.00 0.00 178.31 179.23 1pyq h LEU 34 N 0.14 0.79 -0.47 1.54 3.38 -1.24 -1.95 115.31 117.49 1pyq h LEU 34 Ca -0.04 0.01 0.01 0.00 0.09 0.00 0.00 57.88 57.94 1pyq h LEU 34 Cb 1.17 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 41.74 1pyq h LEU 34 CO 0.11 0.53 0.31 0.44 0.09 0.00 0.00 178.44 179.92 1pyq h ASP 35 N 0.93 0.53 -0.40 -0.43 3.32 -0.92 -0.33 116.42 119.13 1pyq h ASP 35 Ca 0.32 -0.01 -0.10 0.00 0.02 0.00 0.00 57.03 57.26 1pyq h ASP 35 Cb 0.07 -0.13 -0.02 0.00 0.22 0.00 0.00 39.33 39.47 1pyq h ASP 35 CO -0.13 0.39 -0.13 0.00 -1.72 0.00 0.00 179.24 177.65 1pyq h ALA 36 N 1.18 0.90 -0.01 3.45 0.00 -1.10 -3.11 119.26 120.56 1pyq h ALA 36 Ca 0.17 -0.34 0.00 0.00 0.00 0.00 0.00 54.91 54.75 1pyq h ALA 36 Cb -0.06 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 17.55 1pyq h ALA 36 CO -0.04 0.63 -0.22 0.00 0.00 0.00 0.00 179.25 179.62 1pyq n ALA 37 N -2.49 3.00 -1.23 0.00 0.00 -0.76 -4.51 120.51 114.52 1pyq n ALA 37 Ca 0.01 -0.40 -0.08 0.00 0.00 0.00 0.00 53.44 52.97 1pyq n ALA 37 Cb 0.39 -1.15 -0.03 0.00 0.00 0.00 0.00 19.45 18.65 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 1.32 0.94 3.75 0.00 0.00 -0.22 -4.18 105.19 106.79 1pyq n GLY 38 Ca 0.13 -0.31 -0.40 0.00 0.00 0.00 0.00 46.02 45.44 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 -2.10 4.80 0.09 -0.61 1.01 -0.68 -4.98 121.20 118.72 1pyq s ILE 39 Ca 0.00 1.53 -0.02 0.00 0.00 0.00 0.00 60.65 62.16 1pyq s ILE 39 Cb 0.00 -4.07 -0.05 0.00 0.01 0.00 0.00 42.46 38.35 1pyq s ILE 39 CO 0.00 0.36 0.28 -0.76 0.00 0.00 0.00 174.94 174.82 1pyq s LEU 40 N 0.01 4.32 0.24 2.97 1.43 -1.26 -4.54 118.68 121.85 1pyq s LEU 40 Ca 0.37 0.41 -0.31 0.00 -1.03 0.00 0.00 54.13 53.57 1pyq s LEU 40 Cb -0.20 -3.08 -0.14 0.00 0.03 0.00 0.00 46.19 42.81 1pyq s LEU 40 CO 0.21 0.13 1.28 1.21 0.23 0.00 0.00 176.35 179.41 1pyq n GLU 41 N 0.27 1.72 -0.97 1.70 2.13 -1.26 -1.75 120.64 122.47 1pyq n GLU 41 Ca -0.04 0.61 0.00 0.00 0.66 0.00 0.00 57.16 58.39 1pyq n GLU 41 Cb 0.51 -2.18 0.00 0.00 0.27 0.00 0.00 31.44 30.04 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 1.87 -3.15 -4.76 4.31 3.02 0.85 -4.98 115.26 112.41 1pyq n ASN 42 Ca 0.12 0.00 -0.40 0.00 -0.03 0.00 0.00 54.58 54.27 1pyq n ASN 42 Cb 0.30 -1.24 -0.05 0.00 -0.61 0.00 0.00 39.78 38.18 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 -0.52 4.59 0.27 3.52 2.12 -0.72 -4.76 118.70 123.20 1pyq s GLU 43 Ca 0.00 1.20 -0.31 0.00 0.36 0.00 0.00 54.97 56.22 1pyq s GLU 43 Cb 0.00 -3.31 -0.12 0.00 0.26 0.00 0.00 34.13 30.95 1pyq s GLU 43 CO 0.00 0.42 1.56 0.00 -0.54 0.00 0.00 175.26 176.70 1pyq n ALA 44 N 2.16 2.19 -2.79 6.30 0.00 -1.26 -1.06 120.51 126.05 1pyq n ALA 44 Ca -0.03 0.39 -0.13 0.00 0.00 0.00 0.00 53.44 53.66 1pyq n ALA 44 Cb 0.49 -2.42 -0.11 0.00 0.00 0.00 0.00 19.45 17.41 1pyq n ALA 44 CO 0.00 0.00 0.00 0.96 0.00 0.00 0.00 177.50 178.46 1pyq s ILE 45 N 0.15 0.61 -0.08 0.00 -4.36 -0.14 -4.60 121.20 112.78 1pyq s ILE 45 Ca 0.67 -1.17 -0.04 0.00 -0.26 0.00 0.00 60.65 59.85 1pyq s ILE 45 Cb -0.54 -0.74 -0.04 0.00 1.25 0.00 0.00 42.46 42.40 1pyq s ILE 45 CO 0.47 -0.40 0.08 -1.81 0.24 0.00 0.00 174.94 173.51 1pyq s ASP 46 N -1.71 5.84 -0.11 4.36 1.01 0.28 -1.03 116.67 125.31 1pyq s ASP 46 Ca -0.08 0.28 0.02 0.00 0.71 0.00 0.00 52.55 53.49 1pyq s ASP 46 Cb -0.09 -1.77 0.01 0.00 1.01 0.00 0.00 42.92 42.09 1pyq s ASP 46 CO 0.00 0.36 -0.18 -0.63 0.21 0.00 0.00 175.17 174.93 1pyq s ILE 47 N -1.03 1.71 -0.20 0.77 1.01 0.49 -1.27 121.20 122.68 1pyq s ILE 47 Ca 0.17 -0.78 0.01 0.00 0.00 0.00 0.00 60.65 60.05 1pyq s ILE 47 Cb -0.12 -1.53 0.03 0.00 0.01 0.00 0.00 42.46 40.85 1pyq s ILE 47 CO 0.06 0.48 -0.17 0.26 0.00 0.00 0.00 174.94 175.58 1pyq s TRP 48 N 0.81 2.90 -0.45 3.97 0.51 -0.35 -1.36 118.94 124.96 1pyq s TRP 48 Ca -0.09 -1.73 -0.25 0.00 -2.12 0.00 0.00 56.10 51.91 1pyq s TRP 48 Cb -0.16 -1.94 0.03 0.00 -0.81 0.00 0.00 33.47 30.59 1pyq s TRP 48 CO 0.00 -0.80 0.87 1.21 -0.51 0.00 0.00 176.95 177.72 1pyq s ASN 49 N 1.27 6.47 0.29 2.95 3.84 0.34 -0.75 114.94 129.35 1pyq s ASN 49 Ca 0.02 0.05 0.12 0.00 0.21 0.00 0.00 52.86 53.25 1pyq s ASN 49 Cb -0.15 -2.43 0.43 0.00 -0.55 0.00 0.00 41.25 38.56 1pyq s ASN 49 CO -0.10 -0.99 1.65 0.58 -2.79 0.00 0.00 177.10 175.44 1pyq h VAL 50 N 6.03 1.37 -0.13 -5.21 2.07 -1.08 0.15 116.25 119.45 1pyq h VAL 50 Ca -0.24 -1.97 -0.04 0.00 0.82 0.00 0.00 66.70 65.27 1pyq h VAL 50 Cb 1.08 2.07 -0.00 0.00 -1.52 0.00 0.00 31.29 32.92 1pyq h VAL 50 CO 1.00 0.55 -0.08 0.74 0.02 0.00 0.00 177.57 179.80 1pyq h THR 51 N 0.00 1.33 0.00 2.57 2.02 -1.89 -3.39 112.91 113.55 1pyq h THR 51 Ca -0.01 -1.16 0.00 0.00 0.77 0.00 0.00 66.41 66.02 1pyq h THR 51 Cb 1.03 1.82 0.00 0.00 -1.74 0.00 0.00 68.15 69.26 1pyq h THR 51 CO 0.07 0.33 0.00 -0.46 0.37 0.00 0.00 175.52 175.84 1pyq n ASN 52 N -4.65 0.86 0.00 4.18 0.23 -1.23 -5.02 115.26 109.63 1pyq n ASN 52 Ca -0.06 -0.95 0.00 0.00 -0.53 0.00 0.00 54.58 53.04 1pyq n ASN 52 Cb 0.30 0.09 0.00 0.00 -2.08 0.00 0.00 39.78 38.09 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 0.09 1.92 3.77 4.83 0.00 0.52 -5.02 105.19 111.30 1pyq n GLY 53 Ca 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.64 1pyq n GLY 53 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1pyq s LYS 54 N -0.19 3.78 -0.04 1.61 0.00 -1.25 -4.71 119.74 118.95 1pyq s LYS 54 Ca 0.00 2.03 0.01 0.00 0.00 0.00 0.00 55.97 58.01 1pyq s LYS 54 Cb 0.00 -2.57 0.02 0.00 0.00 0.00 0.00 37.83 35.28 1pyq s LYS 54 CO 0.00 -0.61 -0.05 1.03 0.00 0.00 0.00 175.35 175.73 1pyq s ARG 55 N -2.48 0.79 0.26 1.78 0.52 -1.26 -0.51 118.95 118.05 1pyq s ARG 55 Ca 0.61 -0.12 -0.14 0.00 -0.52 0.00 0.00 55.73 55.57 1pyq s ARG 55 Cb -0.35 -0.79 0.00 0.00 0.52 0.00 0.00 34.95 34.33 1pyq s ARG 55 CO 0.44 -0.05 0.53 -0.59 0.02 0.00 0.00 175.30 175.64 1pyq s PHE 56 N 0.78 0.29 0.07 -0.53 -0.71 -0.47 -5.02 117.98 112.41 1pyq s PHE 56 Ca -0.10 -0.67 0.07 0.00 -1.04 0.00 0.00 56.93 55.19 1pyq s PHE 56 Cb -0.13 0.28 -0.03 0.00 -1.21 0.00 0.00 43.02 41.93 1pyq s PHE 56 CO 0.00 -1.06 -0.20 -1.54 -1.34 0.00 0.00 175.22 171.09 1pyq s SER 57 N -3.01 2.40 0.00 1.98 1.04 -1.26 -0.38 113.70 114.47 1pyq s SER 57 Ca 0.21 -0.61 0.00 0.00 0.48 0.00 0.00 55.95 56.03 1pyq s SER 57 Cb -0.02 -0.15 0.00 0.00 0.10 0.00 0.00 66.02 65.95 1pyq s SER 57 CO 0.09 0.08 0.00 1.07 0.98 0.00 0.00 173.24 175.47 1pyq n THR 58 N 1.43 0.00 -4.11 2.02 5.66 -0.19 -4.99 114.28 114.09 1pyq n THR 58 Ca -0.19 0.00 -0.10 0.00 -3.05 0.00 0.00 64.05 60.72 1pyq n THR 58 Cb 0.54 0.00 -0.10 0.00 -1.55 0.00 0.00 70.33 69.21 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 -0.65 0.68 0.11 1.09 1.13 -1.26 -0.96 117.35 117.49 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 -0.43 -0.07 0.00 -1.10 0.00 0.00 41.96 40.36 1pyq s TYR 59 CO 0.00 -0.22 0.59 0.00 -2.51 0.00 0.00 175.55 173.41 1pyq s ALA 60 N -3.22 3.56 0.12 9.51 0.00 -0.23 -1.51 121.76 130.00 1pyq s ALA 60 Ca 0.05 0.04 0.05 0.00 0.00 0.00 0.00 51.96 52.10 1pyq s ALA 60 Cb 0.03 -2.65 -0.04 0.00 0.00 0.00 0.00 23.12 20.46 1pyq s ALA 60 CO -0.05 0.40 -0.13 0.96 0.00 0.00 0.00 175.76 176.93 1pyq s ILE 61 N -1.22 1.24 -0.01 0.00 -4.36 -0.35 -0.11 121.20 116.40 1pyq s ILE 61 Ca 0.32 -1.75 -0.30 0.00 -0.26 0.00 0.00 60.65 58.67 1pyq s ILE 61 Cb -0.19 -1.54 -0.03 0.00 1.25 0.00 0.00 42.46 41.96 1pyq s ILE 61 CO 0.20 -0.48 0.96 0.00 0.24 0.00 0.00 174.94 175.86 1pyq s ALA 62 N -2.34 3.19 0.27 2.27 0.00 -1.26 -0.73 121.76 123.16 1pyq s ALA 62 Ca 0.09 0.50 0.02 0.00 0.00 0.00 0.00 51.96 52.57 1pyq s ALA 62 Cb -0.04 -3.32 -0.03 0.00 0.00 0.00 0.00 23.12 19.72 1pyq s ALA 62 CO 0.02 -0.26 0.43 0.00 0.00 0.00 0.00 175.76 175.96 1pyq s ALA 63 N 1.09 3.82 0.25 0.00 0.00 0.20 -4.73 121.76 122.39 1pyq s ALA 63 Ca 0.51 -1.00 -0.29 0.00 0.00 0.00 0.00 51.96 51.17 1pyq s ALA 63 Cb -0.21 -1.94 -0.15 0.00 0.00 0.00 0.00 23.12 20.83 1pyq s ALA 63 CO 0.26 0.21 1.02 -1.91 0.00 0.00 0.00 175.76 175.34 1pyq n GLU 64 N -1.32 1.21 -1.66 0.00 2.13 -1.26 -0.77 120.64 118.97 1pyq n GLU 64 Ca -0.06 0.43 -0.41 0.00 0.66 0.00 0.00 57.16 57.77 1pyq n GLU 64 Cb 0.56 -1.81 0.01 0.00 0.27 0.00 0.00 31.44 30.47 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 1.05 1.64 -0.14 5.31 1.74 -1.26 -1.01 116.66 123.99 1pyq n ARG 65 Ca 0.12 0.59 0.00 0.00 -0.77 0.00 0.00 57.85 57.78 1pyq n ARG 65 Cb 0.29 -2.24 0.00 0.00 -1.02 0.00 0.00 32.46 29.50 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 0.98 1.82 0.16 -0.13 0.00 -1.26 -4.87 105.19 101.88 1pyq n GLY 66 Ca 0.08 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.23 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 -1.40 1.61 4.64 -1.43 -3.47 113.55 113.51 1pyq h SER 67 Ca 0.00 0.00 -0.39 0.00 -0.47 0.00 0.00 61.79 60.93 1pyq h SER 67 Cb 0.00 0.00 -0.12 0.00 -0.31 0.00 0.00 62.40 61.97 1pyq h SER 67 CO 0.00 0.00 -0.39 0.54 -0.87 0.00 0.00 176.83 176.11 1pyq n ARG 68 N -2.63 -1.38 -3.01 4.77 1.74 -1.26 -4.92 116.66 109.98 1pyq n ARG 68 Ca 0.05 1.11 -0.40 0.00 -0.77 0.00 0.00 57.85 57.84 1pyq n ARG 68 Cb 0.47 -5.48 -0.05 0.00 -1.02 0.00 0.00 32.46 26.37 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 -2.77 4.69 -0.36 0.55 1.01 -1.26 -4.83 121.20 118.23 1pyq s ILE 69 Ca 0.00 1.60 0.01 0.00 0.00 0.00 0.00 60.65 62.26 1pyq s ILE 69 Cb 0.00 -4.10 0.11 0.00 0.01 0.00 0.00 42.46 38.48 1pyq s ILE 69 CO 0.00 0.40 0.13 -0.63 0.00 0.00 0.00 174.94 174.84 1pyq s ILE 70 N -0.28 1.29 -0.26 2.92 -1.09 -1.25 -1.77 121.20 120.76 1pyq s ILE 70 Ca 0.37 -1.93 -0.01 0.00 -2.23 0.00 0.00 60.65 56.86 1pyq s ILE 70 Cb -0.21 -1.95 0.04 0.00 -1.58 0.00 0.00 42.46 38.76 1pyq s ILE 70 CO 0.23 -0.73 -0.06 -0.55 -1.23 0.00 0.00 174.94 172.59 1pyq s SER 71 N 1.10 4.42 -0.36 3.58 0.15 -0.52 -0.49 113.70 121.58 1pyq s SER 71 Ca 0.12 -1.07 -0.20 0.00 0.70 0.00 0.00 55.95 55.51 1pyq s SER 71 Cb -0.20 -1.64 0.00 0.00 -1.71 0.00 0.00 66.02 62.47 1pyq s SER 71 CO -0.14 -0.17 0.61 -0.69 1.20 0.00 0.00 173.24 174.05 1pyq s VAL 72 N 1.26 4.91 -0.23 4.45 1.01 -1.26 -1.49 120.40 129.04 1pyq s VAL 72 Ca -0.03 0.48 -0.10 0.00 0.00 0.00 0.00 61.98 62.34 1pyq s VAL 72 Cb -0.18 -4.06 -0.05 0.00 0.00 0.00 0.00 36.38 32.09 1pyq s VAL 72 CO -0.04 -0.32 0.15 0.20 0.00 0.00 0.00 175.10 175.09 1pyq s ASN 73 N 1.80 6.03 0.75 3.32 0.02 -0.61 -3.82 114.94 122.44 1pyq s ASN 73 Ca 0.23 0.10 0.00 0.00 -1.02 0.00 0.00 52.86 52.17 1pyq s ASN 73 Cb -0.15 -2.08 0.00 0.00 0.02 0.00 0.00 41.25 39.04 1pyq s ASN 73 CO 0.15 0.07 0.00 0.61 0.02 0.00 0.00 177.10 177.95 1pyq n GLY 74 N 4.22 0.78 0.30 0.66 0.00 -1.26 -0.22 105.19 109.67 1pyq n GLY 74 Ca -0.15 -0.82 0.10 0.00 0.00 0.00 0.00 46.02 45.15 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 0.00 1.28 0.00 4.61 0.00 -1.94 0.18 119.26 123.40 1pyq h ALA 75 Ca 0.00 0.15 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 1pyq h ALA 75 Cb 0.00 0.13 -0.00 0.00 0.00 0.00 0.00 17.79 17.92 1pyq h ALA 75 CO 0.00 -0.29 -0.05 0.00 0.00 0.00 0.00 179.25 178.92 1pyq h ALA 76 N 1.65 1.56 0.00 0.00 0.00 -1.89 -1.97 119.26 118.62 1pyq h ALA 76 Ca 0.50 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.37 1pyq h ALA 76 Cb 0.89 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.67 1pyq h ALA 76 CO -0.49 0.06 0.00 0.00 0.00 0.00 0.00 179.25 178.82 1pyq h ALA 77 N 1.95 1.00 0.00 0.00 0.00 -0.74 -1.79 119.26 119.68 1pyq h ALA 77 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1pyq h ALA 77 Cb 0.11 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.90 1pyq h ALA 77 CO 0.01 0.00 0.00 0.72 0.00 0.00 0.00 179.25 179.98 1pyq n HIS 78 N -3.02 0.00 -0.20 0.00 8.25 -0.74 -3.65 115.22 115.86 1pyq n HIS 78 Ca -0.03 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.43 1pyq n HIS 78 Cb 0.08 -0.40 0.00 0.00 1.12 0.00 0.00 29.99 30.78 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 -0.05 -1.81 0.19 0.00 0.00 -1.24 -4.83 121.76 114.03 1pyq s ALA 80 Ca 0.00 2.27 0.09 0.00 0.00 0.00 0.00 51.96 54.32 1pyq s ALA 80 Cb 0.00 -1.34 -0.04 0.00 0.00 0.00 0.00 23.12 21.74 1pyq s ALA 80 CO 0.00 -0.36 -0.07 -1.12 0.00 0.00 0.00 175.76 174.21 1pyq s SER 81 N 1.29 4.37 0.18 0.00 0.01 -1.26 -4.73 113.70 113.56 1pyq s SER 81 Ca -0.07 -0.56 -0.33 0.00 1.31 0.00 0.00 55.95 56.29 1pyq s SER 81 Cb -0.05 -0.78 -0.14 0.00 0.21 0.00 0.00 66.02 65.26 1pyq s SER 81 CO -0.14 0.08 1.55 0.52 0.41 0.00 0.00 173.24 175.66 1pyq n VAL 82 N -0.13 0.18 0.00 3.43 0.31 -1.26 -1.45 118.33 119.40 1pyq n VAL 82 Ca -0.10 -0.05 0.00 0.00 -0.01 0.00 0.00 64.34 64.19 1pyq n VAL 82 Cb 0.56 -1.53 0.00 0.00 -0.91 0.00 0.00 33.84 31.96 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 3.17 1.67 3.77 2.92 0.00 0.24 -4.98 105.19 111.97 1pyq n GLY 83 Ca 0.16 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.81 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 -1.62 5.95 -0.20 1.61 1.11 -0.53 -4.71 116.67 118.28 1pyq s ASP 84 Ca 0.00 2.39 -0.12 0.00 0.18 0.00 0.00 52.55 55.00 1pyq s ASP 84 Cb 0.00 -2.61 -0.05 0.00 1.07 0.00 0.00 42.92 41.34 1pyq s ASP 84 CO 0.00 -1.07 0.24 -0.63 1.18 0.00 0.00 175.17 174.89 1pyq s ILE 85 N -1.51 5.32 0.20 0.77 -1.09 -1.26 -0.75 121.20 122.88 1pyq s ILE 85 Ca 0.66 0.39 0.05 0.00 -2.23 0.00 0.00 60.65 59.51 1pyq s ILE 85 Cb -0.31 -3.58 -0.05 0.00 -1.58 0.00 0.00 42.46 36.95 1pyq s ILE 85 CO 0.37 0.35 -0.06 0.68 -1.23 0.00 0.00 174.94 175.05 1pyq s VAL 86 N 0.83 1.22 -0.11 2.92 -7.23 0.25 -0.46 120.40 117.82 1pyq s VAL 86 Ca 0.12 -2.07 -0.00 0.00 -1.81 0.00 0.00 61.98 58.22 1pyq s VAL 86 Cb -0.13 -2.14 -0.02 0.00 0.56 0.00 0.00 36.38 34.64 1pyq s VAL 86 CO 0.04 -0.50 -0.10 -0.63 -0.31 0.00 0.00 175.10 173.59 1pyq s ILE 87 N -3.30 3.32 -0.14 -0.62 1.01 0.07 -1.55 121.20 120.00 1pyq s ILE 87 Ca 0.24 -0.58 0.01 0.00 0.00 0.00 0.00 60.65 60.31 1pyq s ILE 87 Cb 0.04 -2.39 -0.00 0.00 0.01 0.00 0.00 42.46 40.12 1pyq s ILE 87 CO 0.06 0.54 -0.17 -0.63 0.00 0.00 0.00 174.94 174.74 1pyq s ILE 88 N -0.02 2.59 0.02 2.92 1.01 -0.92 -1.21 121.20 125.58 1pyq s ILE 88 Ca -0.02 -0.80 0.03 0.00 0.00 0.00 0.00 60.65 59.85 1pyq s ILE 88 Cb -0.14 -2.08 -0.01 0.00 0.01 0.00 0.00 42.46 40.24 1pyq s ILE 88 CO 0.04 0.52 -0.08 0.00 0.00 0.00 0.00 174.94 175.42 1pyq s ALA 89 N 0.71 0.65 0.16 9.38 0.00 -0.40 -0.46 121.76 131.81 1pyq s ALA 89 Ca -0.08 -0.54 0.10 0.00 0.00 0.00 0.00 51.96 51.45 1pyq s ALA 89 Cb -0.16 -0.08 -0.04 0.00 0.00 0.00 0.00 23.12 22.84 1pyq s ALA 89 CO 0.01 0.09 -0.23 -1.54 0.00 0.00 0.00 175.76 174.10 1pyq s SER 90 N -0.83 3.14 0.07 0.00 1.04 -0.73 -0.55 113.70 115.84 1pyq s SER 90 Ca -0.02 -0.82 0.07 0.00 0.48 0.00 0.00 55.95 55.66 1pyq s SER 90 Cb -0.06 -0.21 -0.03 0.00 0.10 0.00 0.00 66.02 65.82 1pyq s SER 90 CO 0.00 0.09 -0.19 -0.36 0.98 0.00 0.00 173.24 173.77 1pyq s PHE 91 N -1.57 1.64 0.19 5.02 0.40 -1.26 -0.44 117.98 121.96 1pyq s PHE 91 Ca 0.17 -0.39 0.06 0.00 -0.60 0.00 0.00 56.93 56.16 1pyq s PHE 91 Cb -0.08 -0.94 -0.05 0.00 0.51 0.00 0.00 43.02 42.46 1pyq s PHE 91 CO 0.08 0.12 -0.11 0.14 0.70 0.00 0.00 175.22 176.14 1pyq s VAL 92 N -0.98 1.49 0.13 -0.44 -7.23 -0.32 -4.80 120.40 108.25 1pyq s VAL 92 Ca 0.05 -2.14 0.06 0.00 -1.81 0.00 0.00 61.98 58.14 1pyq s VAL 92 Cb -0.09 -2.03 -0.04 0.00 0.56 0.00 0.00 36.38 34.78 1pyq s VAL 92 CO 0.03 -0.60 0.02 0.42 -0.31 0.00 0.00 175.10 174.65 1pyq s THR 93 N -3.13 3.98 0.12 5.32 -4.23 -1.26 -0.67 115.64 115.77 1pyq s THR 93 Ca 0.21 -1.16 -0.25 0.00 -1.18 0.00 0.00 61.69 59.31 1pyq s THR 93 Cb 0.01 -2.95 0.07 0.00 1.34 0.00 0.00 72.50 70.97 1pyq s THR 93 CO 0.05 0.00 0.78 0.00 -0.54 0.00 0.00 174.62 174.91 1pyq s MET 94 N -2.66 1.18 0.73 3.99 0.23 -0.90 -4.98 119.30 116.89 1pyq s MET 94 Ca 0.27 -0.52 -0.15 0.00 -1.03 0.00 0.00 55.69 54.26 1pyq s MET 94 Cb -0.11 0.49 0.04 0.00 -1.53 0.00 0.00 34.83 33.72 1pyq s MET 94 CO 0.19 -0.53 1.20 -2.14 -2.03 0.00 0.00 175.02 171.72 1pyq s PRO 95 N -3.48 2.15 0.25 3.16 0.02 -1.26 -0.73 135.00 135.11 1pyq s PRO 95 Ca 0.06 1.74 -0.04 0.00 0.02 0.00 0.00 61.00 62.78 1pyq s PRO 95 Cb -0.02 -1.84 0.47 0.00 0.02 0.00 0.00 34.50 33.13 1pyq s PRO 95 CO -0.06 -1.82 1.70 0.22 -0.33 0.00 0.00 177.00 176.70 1pyq h ASP 96 N -0.31 0.10 -0.85 2.53 3.58 -1.42 -0.40 116.42 119.65 1pyq h ASP 96 Ca -0.48 0.14 0.06 0.00 0.42 0.00 0.00 57.03 57.17 1pyq h ASP 96 Cb 1.29 0.16 -0.06 0.00 1.72 0.00 0.00 39.33 42.45 1pyq h ASP 96 CO 0.50 0.00 0.52 -0.08 -2.88 0.00 0.00 179.24 177.30 1pyq h GLU 97 N 0.32 0.92 0.02 0.28 4.22 -1.91 -2.03 114.58 116.40 1pyq h GLU 97 Ca 0.42 -0.06 -0.25 0.00 0.08 0.00 0.00 59.36 59.56 1pyq h GLU 97 Cb 0.70 -0.21 0.01 0.00 0.50 0.00 0.00 28.75 29.75 1pyq h GLU 97 CO -0.48 0.61 -1.02 0.93 -2.18 0.00 0.00 179.01 176.86 1pyq h GLU 98 N 0.95 0.49 -0.02 1.92 5.08 -1.64 -3.30 114.58 118.06 1pyq h GLU 98 Ca 0.37 -0.56 -0.01 0.00 -1.00 0.00 0.00 59.36 58.16 1pyq h GLU 98 Cb 0.18 0.17 -0.00 0.00 0.50 0.00 0.00 28.75 29.60 1pyq h GLU 98 CO -0.18 1.20 -0.04 0.00 -1.00 0.00 0.00 179.01 178.99 1pyq h ALA 99 N 0.60 1.89 -0.09 3.43 0.00 -0.54 -2.61 119.26 121.94 1pyq h ALA 99 Ca -0.11 -0.05 0.03 0.00 0.00 0.00 0.00 54.91 54.78 1pyq h ALA 99 Cb 1.68 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 19.44 1pyq h ALA 99 CO 0.18 0.08 0.09 0.00 0.00 0.00 0.00 179.25 179.61 1pyq h ARG 100 N 0.03 0.00 -0.04 0.00 3.08 -1.46 -2.77 114.38 113.21 1pyq h ARG 100 Ca 0.01 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.06 1pyq h ARG 100 Cb 0.10 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.15 1pyq h ARG 100 CO 0.01 0.00 0.00 0.25 -1.07 0.00 0.00 179.97 179.16 1pyq n THR 101 N -3.93 0.61 -1.92 2.04 -2.24 -1.00 -5.07 114.28 102.77 1pyq n THR 101 Ca -0.01 -0.81 -0.41 0.00 -2.27 0.00 0.00 64.05 60.56 1pyq n THR 101 Cb 0.19 0.71 -0.01 0.00 -2.10 0.00 0.00 70.33 69.12 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 -0.68 2.78 -0.17 4.78 -0.11 -1.05 -5.02 118.94 119.47 1pyq s TRP 102 Ca 0.04 1.21 0.01 0.00 1.22 0.00 0.00 56.10 58.58 1pyq s TRP 102 Cb 0.02 -3.90 0.02 0.00 -1.50 0.00 0.00 33.47 28.11 1pyq s TRP 102 CO 0.03 -2.64 -0.18 1.03 -4.62 0.00 0.00 176.95 170.57 1pyq s ARG 103 N -1.77 2.75 0.78 5.86 0.52 -1.26 -5.07 118.95 120.76 1pyq s ARG 103 Ca 0.53 -0.74 -0.11 0.00 -0.52 0.00 0.00 55.73 54.89 1pyq s ARG 103 Cb -0.44 -2.40 0.06 0.00 0.52 0.00 0.00 34.95 32.69 1pyq s ARG 103 CO 0.57 -0.20 1.08 -1.25 0.02 0.00 0.00 175.30 175.52 1pyq s PRO 104 N 1.31 2.25 -0.27 3.54 0.04 -1.26 -5.02 135.00 135.61 1pyq s PRO 104 Ca 0.04 0.88 -0.17 0.00 0.04 0.00 0.00 61.00 61.79 1pyq s PRO 104 Cb -0.13 -1.92 -0.03 0.00 0.04 0.00 0.00 34.50 32.46 1pyq s PRO 104 CO -0.11 -1.56 0.47 -0.80 0.04 0.00 0.00 177.00 175.04 1pyq s ASN 105 N -3.68 6.38 -0.09 6.66 0.01 -0.04 -4.94 114.94 119.23 1pyq s ASN 105 Ca 0.60 0.44 0.04 0.00 -0.71 0.00 0.00 52.86 53.23 1pyq s ASN 105 Cb -0.15 -2.26 0.00 0.00 0.41 0.00 0.00 41.25 39.25 1pyq s ASN 105 CO 0.55 -0.26 -0.21 -0.69 -1.51 0.00 0.00 177.10 174.99 1pyq s VAL 106 N 2.24 1.78 -0.14 1.60 1.01 -1.26 -0.50 120.40 125.13 1pyq s VAL 106 Ca 0.19 -0.86 -0.04 0.00 0.00 0.00 0.00 61.98 61.28 1pyq s VAL 106 Cb -0.16 -1.55 -0.03 0.00 0.00 0.00 0.00 36.38 34.64 1pyq s VAL 106 CO 0.09 0.50 -0.01 0.00 0.00 0.00 0.00 175.10 175.68 1pyq s ALA 107 N 0.39 3.14 0.06 5.51 0.00 -0.51 -4.91 121.76 125.44 1pyq s ALA 107 Ca -0.16 -0.81 0.04 0.00 0.00 0.00 0.00 51.96 51.03 1pyq s ALA 107 Cb -0.17 -1.58 -0.04 0.00 0.00 0.00 0.00 23.12 21.33 1pyq s ALA 107 CO 0.07 0.32 -0.01 0.71 0.00 0.00 0.00 175.76 176.86 1pyq s TYR 108 N -0.01 3.00 0.16 0.00 2.02 -1.26 -0.79 117.35 120.46 1pyq s TYR 108 Ca 0.02 -0.01 0.08 0.00 -0.37 0.00 0.00 57.07 56.79 1pyq s TYR 108 Cb -0.13 -1.57 -0.04 0.00 -0.40 0.00 0.00 41.96 39.82 1pyq s TYR 108 CO 0.02 0.47 -0.16 -0.06 -1.57 0.00 0.00 175.55 174.24 1pyq s PHE 109 N -1.23 1.69 0.11 2.71 0.40 -1.24 -1.68 117.98 118.74 1pyq s PHE 109 Ca 0.24 -0.52 -0.00 0.00 -0.60 0.00 0.00 56.93 56.05 1pyq s PHE 109 Cb -0.12 -0.84 -0.04 0.00 0.51 0.00 0.00 43.02 42.53 1pyq s PHE 109 CO 0.16 0.29 0.00 -1.83 0.70 0.00 0.00 175.22 174.54 1pyq s GLU 110 N -2.98 0.84 3.83 0.44 -1.05 0.49 -4.89 118.70 115.38 1pyq s GLU 110 Ca 0.16 -1.37 0.00 0.00 -0.15 0.00 0.00 54.97 53.61 1pyq s GLU 110 Cb -0.04 0.08 0.00 0.00 -0.44 0.00 0.00 34.13 33.73 1pyq s GLU 110 CO 0.06 -0.15 0.00 0.41 0.95 0.00 0.00 175.26 176.52 1pyq n GLY 111 N -0.04 2.91 3.35 -3.83 0.00 -1.26 -1.25 105.19 105.07 1pyq n GLY 111 Ca -0.09 -0.09 -0.44 0.00 0.00 0.00 0.00 46.02 45.39 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 2.36 5.46 -2.64 1.61 2.03 -1.26 -4.62 116.55 119.48 1pyq n ASP 112 Ca 0.00 -3.04 -0.15 0.00 0.52 0.00 0.00 54.79 52.11 1pyq n ASP 112 Cb 0.00 -1.44 -0.00 0.00 -0.72 0.00 0.00 41.12 38.95 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 3.66 -4.14 -4.62 1.67 3.02 -1.19 -4.94 115.26 108.72 1pyq n ASN 113 Ca 0.29 0.05 -0.42 0.00 -0.03 0.00 0.00 54.58 54.46 1pyq n ASN 113 Cb 0.40 -3.48 -0.04 0.00 -0.61 0.00 0.00 39.78 36.05 1pyq n ASN 113 CO 0.00 0.00 0.00 -1.61 -2.62 0.00 0.00 177.26 173.03 1pyq s GLU 114 N -5.25 3.96 0.03 3.52 8.01 -0.38 -4.89 118.70 123.70 1pyq s GLU 114 Ca 0.09 0.70 -0.30 0.00 0.01 0.00 0.00 54.97 55.47 1pyq s GLU 114 Cb -0.05 -3.75 -0.04 0.00 -4.31 0.00 0.00 34.13 25.98 1pyq s GLU 114 CO 0.11 -0.79 1.10 1.41 0.01 0.00 0.00 175.26 177.11 1pyq s MET 115 N 3.23 4.48 0.00 1.61 1.75 -1.26 -0.38 119.30 128.73 1pyq s MET 115 Ca 0.37 1.62 0.28 0.00 -1.25 0.00 0.00 55.69 56.70 1pyq s MET 115 Cb -0.13 -3.40 1.67 0.00 2.84 0.00 0.00 34.83 35.81 1pyq s MET 115 CO 0.14 -0.17 2.01 1.63 -0.65 0.00 0.00 175.02 177.98