#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 5pcy s ASP 2 N 0.00 6.25 -0.11 9.51 -0.00 -1.26 -0.16 116.67 130.90 5pcy s ASP 2 Ca 0.00 0.42 0.00 0.00 -0.00 0.00 0.00 52.55 52.97 5pcy s ASP 2 Cb 0.00 -2.01 0.02 0.00 -0.00 0.00 0.00 42.92 40.93 5pcy s ASP 2 CO 0.00 0.39 -0.10 -0.69 -0.00 0.00 0.00 175.17 174.78 5pcy s VAL 3 N -0.94 1.13 0.23 -1.27 1.01 -0.07 -4.52 120.40 115.98 5pcy s VAL 3 Ca 0.14 -0.38 -0.28 0.00 0.00 0.00 0.00 61.98 61.46 5pcy s VAL 3 Cb -0.12 -1.11 -0.09 0.00 0.00 0.00 0.00 36.38 35.07 5pcy s VAL 3 CO 0.04 0.38 0.90 -0.76 0.00 0.00 0.00 175.10 175.66 5pcy s LEU 4 N 1.44 4.60 -0.46 3.92 1.43 0.13 -0.49 118.68 129.26 5pcy s LEU 4 Ca 0.01 1.87 -0.18 0.00 -1.03 0.00 0.00 54.13 54.80 5pcy s LEU 4 Cb -0.13 -3.59 0.04 0.00 0.03 0.00 0.00 46.19 42.54 5pcy s LEU 4 CO -0.06 0.14 0.50 -0.76 0.23 0.00 0.00 176.35 176.41 5pcy s LEU 5 N -1.28 5.04 0.00 1.79 1.43 0.33 -1.45 118.68 124.55 5pcy s LEU 5 Ca 0.41 -0.88 0.00 0.00 -1.03 0.00 0.00 54.13 52.63 5pcy s LEU 5 Cb -0.24 -2.38 0.00 0.00 0.03 0.00 0.00 46.19 43.60 5pcy s LEU 5 CO 0.30 -0.71 0.00 0.61 0.23 0.00 0.00 176.35 176.78 5pcy n GLY 6 N 5.15 -0.65 3.79 -3.19 0.00 -0.33 0.02 105.19 109.98 5pcy n GLY 6 Ca -0.08 -1.19 -0.31 0.00 0.00 0.00 0.00 46.02 44.44 5pcy n GLY 6 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 5pcy s ALA 7 N -0.48 2.37 -0.74 4.61 0.00 0.26 -4.08 121.76 123.69 5pcy s ALA 7 Ca 0.00 0.04 0.14 0.00 0.00 0.00 0.00 51.96 52.14 5pcy s ALA 7 Cb 0.00 -3.18 0.63 0.00 0.00 0.00 0.00 23.12 20.57 5pcy s ALA 7 CO 0.00 -1.58 1.43 -0.25 0.00 0.00 0.00 175.76 175.36 5pcy n ASP 8 N -3.37 0.25 -1.39 0.00 8.00 -1.26 -0.95 116.55 117.83 5pcy n ASP 8 Ca 0.08 0.58 0.10 0.00 0.71 0.00 0.00 54.79 56.26 5pcy n ASP 8 Cb 0.54 -0.63 0.32 0.00 -0.02 0.00 0.00 41.12 41.34 5pcy n ASP 8 CO 0.00 0.00 0.00 -0.90 -0.39 0.00 0.00 177.20 175.91 5pcy n ASP 9 N -1.80 4.29 -0.27 -2.24 5.75 -1.26 -4.94 116.55 116.08 5pcy n ASP 9 Ca 0.01 -2.28 -0.04 0.00 -0.01 0.00 0.00 54.79 52.48 5pcy n ASP 9 Cb 0.11 -0.51 -0.02 0.00 -1.03 0.00 0.00 41.12 39.67 5pcy n ASP 9 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 5pcy n GLY 10 N 1.17 0.64 3.76 6.12 0.00 -0.12 -5.04 105.19 111.72 5pcy n GLY 10 Ca 0.24 -0.44 -0.38 0.00 0.00 0.00 0.00 46.02 45.44 5pcy n GLY 10 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 5pcy s SER 11 N -2.53 5.93 -1.13 1.61 0.01 -1.25 -4.74 113.70 111.60 5pcy s SER 11 Ca 0.00 2.56 -0.15 0.00 1.31 0.00 0.00 55.95 59.67 5pcy s SER 11 Cb 0.00 -2.62 0.16 0.00 0.21 0.00 0.00 66.02 63.76 5pcy s SER 11 CO 0.00 -1.10 1.35 -0.76 0.41 0.00 0.00 173.24 173.14 5pcy s LEU 12 N -2.99 5.02 0.04 2.44 1.43 -1.26 -0.58 118.68 122.78 5pcy s LEU 12 Ca 0.64 -2.70 -0.08 0.00 -1.03 0.00 0.00 54.13 50.96 5pcy s LEU 12 Cb -0.35 -2.40 -0.00 0.00 0.03 0.00 0.00 46.19 43.46 5pcy s LEU 12 CO 0.43 -0.85 0.15 0.00 0.23 0.00 0.00 176.35 176.32 5pcy s ALA 13 N 1.96 -0.25 0.18 4.21 0.00 -1.26 -3.83 121.76 122.78 5pcy s ALA 13 Ca 0.40 -0.37 -0.30 0.00 0.00 0.00 0.00 51.96 51.69 5pcy s ALA 13 Cb -0.03 0.26 -0.08 0.00 0.00 0.00 0.00 23.12 23.27 5pcy s ALA 13 CO -0.03 -0.33 1.05 -0.06 0.00 0.00 0.00 175.76 176.39 5pcy s PHE 14 N -2.50 3.70 -0.20 0.00 0.08 -1.26 -1.19 117.98 116.61 5pcy s PHE 14 Ca -0.06 1.70 0.00 0.00 0.12 0.00 0.00 56.93 58.69 5pcy s PHE 14 Cb -0.02 -3.18 0.05 0.00 -0.57 0.00 0.00 43.02 39.30 5pcy s PHE 14 CO -0.04 -0.27 -0.07 0.08 -0.10 0.00 0.00 175.22 174.83 5pcy s VAL 15 N -0.40 1.41 0.88 -0.44 1.01 -0.53 -2.99 120.40 119.33 5pcy s VAL 15 Ca 0.47 -0.94 -0.12 0.00 0.00 0.00 0.00 61.98 61.40 5pcy s VAL 15 Cb -0.28 -1.58 0.12 0.00 0.00 0.00 0.00 36.38 34.64 5pcy s VAL 15 CO 0.34 0.07 1.09 -2.16 0.00 0.00 0.00 175.10 174.44 5pcy s PRO 16 N 1.48 1.42 -0.03 2.72 0.04 -1.26 0.21 135.00 139.59 5pcy s PRO 16 Ca -0.02 0.74 0.12 0.00 0.04 0.00 0.00 61.00 61.88 5pcy s PRO 16 Cb -0.17 -1.83 -0.19 0.00 0.04 0.00 0.00 34.50 32.35 5pcy s PRO 16 CO -0.07 -2.11 0.24 -1.13 0.04 0.00 0.00 177.00 173.97 5pcy n SER 17 N -3.78 2.20 -3.96 6.66 3.41 -1.16 -4.83 113.62 112.15 5pcy n SER 17 Ca 0.07 0.00 -0.26 0.00 -0.26 0.00 0.00 58.87 58.42 5pcy n SER 17 Cb 0.56 1.48 -0.17 0.00 -0.26 0.00 0.00 64.21 65.82 5pcy n SER 17 CO 0.00 0.00 0.00 -1.61 -0.16 0.00 0.00 175.04 173.27 5pcy s GLU 18 N -2.79 1.61 0.22 4.33 2.02 -1.26 -0.36 118.70 122.46 5pcy s GLU 18 Ca -0.05 -0.33 -0.22 0.00 0.02 0.00 0.00 54.97 54.39 5pcy s GLU 18 Cb 0.07 -1.49 0.04 0.00 0.10 0.00 0.00 34.13 32.86 5pcy s GLU 18 CO 0.51 -0.12 0.69 -0.59 0.02 0.00 0.00 175.26 175.76 5pcy s PHE 19 N 1.17 -0.32 0.09 1.61 -0.12 -1.10 -5.02 117.98 114.29 5pcy s PHE 19 Ca -0.05 -0.03 0.08 0.00 -0.05 0.00 0.00 56.93 56.88 5pcy s PHE 19 Cb -0.14 0.65 -0.03 0.00 -0.63 0.00 0.00 43.02 42.86 5pcy s PHE 19 CO -0.02 -1.06 -0.21 -1.12 -0.05 0.00 0.00 175.22 172.75 5pcy s SER 20 N -2.85 2.54 0.09 1.98 0.01 -1.26 -2.38 113.70 111.83 5pcy s SER 20 Ca 0.07 -0.66 -0.01 0.00 1.31 0.00 0.00 55.95 56.66 5pcy s SER 20 Cb -0.04 -0.15 -0.04 0.00 0.21 0.00 0.00 66.02 66.00 5pcy s SER 20 CO -0.01 0.08 0.01 0.27 0.41 0.00 0.00 173.24 173.99 5pcy s ILE 21 N -1.10 0.19 0.45 1.44 -4.36 -0.09 -4.96 121.20 112.77 5pcy s ILE 21 Ca 0.07 -1.86 -0.05 0.00 -0.26 0.00 0.00 60.65 58.55 5pcy s ILE 21 Cb -0.10 -1.77 -0.04 0.00 1.25 0.00 0.00 42.46 41.81 5pcy s ILE 21 CO 0.04 -0.75 0.74 -0.44 0.24 0.00 0.00 174.94 174.76 5pcy s SER 22 N -2.98 6.29 0.35 4.36 0.01 -1.26 -1.43 113.70 119.04 5pcy s SER 22 Ca 0.15 0.86 -0.29 0.00 1.31 0.00 0.00 55.95 57.98 5pcy s SER 22 Cb 0.08 -2.22 -0.11 0.00 0.21 0.00 0.00 66.02 63.98 5pcy s SER 22 CO -0.04 -0.51 1.54 -2.65 0.41 0.00 0.00 173.24 171.99 5pcy n PRO 23 N -2.07 2.72 -0.87 12.44 -0.02 -1.26 -2.03 135.00 143.91 5pcy n PRO 23 Ca -0.00 0.96 0.00 0.00 -2.02 0.00 0.00 63.50 62.44 5pcy n PRO 23 Cb 0.55 -2.72 0.00 0.00 -0.02 0.00 0.00 33.50 31.31 5pcy n PRO 23 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 5pcy n GLY 24 N 1.06 0.39 3.76 -1.23 0.00 0.11 -4.99 105.19 104.29 5pcy n GLY 24 Ca 0.04 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.65 5pcy n GLY 24 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 5pcy s GLU 25 N -0.72 4.21 0.10 1.61 2.12 -0.86 -4.82 118.70 120.33 5pcy s GLU 25 Ca 0.00 2.42 -0.14 0.00 0.36 0.00 0.00 54.97 57.61 5pcy s GLU 25 Cb 0.00 -3.04 -0.06 0.00 0.26 0.00 0.00 34.13 31.28 5pcy s GLU 25 CO 0.00 -0.45 0.49 0.21 -0.54 0.00 0.00 175.26 174.98 5pcy s LYS 26 N -1.20 3.94 -0.20 4.30 2.20 -1.26 -3.84 119.74 123.68 5pcy s LYS 26 Ca 0.56 0.43 -0.03 0.00 -0.36 0.00 0.00 55.97 56.56 5pcy s LYS 26 Cb -0.44 -3.02 -0.01 0.00 -1.51 0.00 0.00 37.83 32.84 5pcy s LYS 26 CO 0.52 0.55 -0.05 0.42 -0.36 0.00 0.00 175.35 176.43 5pcy s ILE 27 N -1.35 3.45 -0.31 5.43 1.01 0.67 0.53 121.20 130.63 5pcy s ILE 27 Ca 0.34 -0.48 -0.06 0.00 0.00 0.00 0.00 60.65 60.44 5pcy s ILE 27 Cb -0.15 -2.55 0.02 0.00 0.01 0.00 0.00 42.46 39.79 5pcy s ILE 27 CO 0.18 0.45 0.08 -0.69 0.00 0.00 0.00 174.94 174.96 5pcy s VAL 28 N 1.12 3.85 -0.19 2.92 1.01 0.77 -1.05 120.40 128.83 5pcy s VAL 28 Ca 0.01 -0.88 -0.19 0.00 0.00 0.00 0.00 61.98 60.92 5pcy s VAL 28 Cb -0.15 -3.06 -0.03 0.00 0.00 0.00 0.00 36.38 33.14 5pcy s VAL 28 CO -0.00 -0.02 0.56 -0.36 0.00 0.00 0.00 175.10 175.28 5pcy s PHE 29 N 1.45 3.39 -0.06 5.22 0.40 0.05 -0.89 117.98 127.55 5pcy s PHE 29 Ca 0.01 0.85 0.02 0.00 -0.60 0.00 0.00 56.93 57.21 5pcy s PHE 29 Cb -0.18 -2.71 0.01 0.00 0.51 0.00 0.00 43.02 40.65 5pcy s PHE 29 CO 0.02 -0.10 -0.12 -1.59 0.70 0.00 0.00 175.22 174.13 5pcy s LYS 30 N 1.62 1.55 -0.14 0.44 -2.85 0.36 -1.05 119.74 119.68 5pcy s LYS 30 Ca 0.26 -0.40 -0.33 0.00 -1.00 0.00 0.00 55.97 54.50 5pcy s LYS 30 Cb -0.16 -1.32 -0.10 0.00 -2.06 0.00 0.00 37.83 34.19 5pcy s LYS 30 CO 0.10 0.06 1.99 -1.71 0.10 0.00 0.00 175.35 175.89 5pcy n ASN 31 N 3.67 3.29 0.01 0.03 5.15 0.67 -0.51 115.26 127.57 5pcy n ASN 31 Ca -0.22 0.76 -0.03 0.00 -0.60 0.00 0.00 54.58 54.49 5pcy n ASN 31 Cb 0.52 -1.40 -0.01 0.00 -0.53 0.00 0.00 39.78 38.36 5pcy n ASN 31 CO 0.00 0.00 0.00 -3.20 1.40 0.00 0.00 177.26 175.46 5pcy n ASN 32 N 8.02 0.92 -3.64 1.20 5.15 0.10 -1.20 115.26 125.81 5pcy n ASN 32 Ca 0.26 0.13 -0.15 0.00 -0.60 0.00 0.00 54.58 54.22 5pcy n ASN 32 Cb 0.32 -0.31 -0.08 0.00 -0.53 0.00 0.00 39.78 39.18 5pcy n ASN 32 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 5pcy s ALA 33 N -2.14 -1.39 -0.31 5.20 0.00 -0.69 -4.87 121.76 117.56 5pcy s ALA 33 Ca -0.06 1.14 0.00 0.00 0.00 0.00 0.00 51.96 53.04 5pcy s ALA 33 Cb 0.01 -0.28 0.00 0.00 0.00 0.00 0.00 23.12 22.85 5pcy s ALA 33 CO 0.08 -0.31 0.00 0.41 0.00 0.00 0.00 175.76 175.94 5pcy n GLY 34 N 1.61 0.60 3.66 0.00 0.00 -1.26 -3.83 105.19 105.97 5pcy n GLY 34 Ca -0.18 -0.41 -0.29 0.00 0.00 0.00 0.00 46.02 45.14 5pcy n GLY 34 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 5pcy s PHE 35 N -1.98 2.03 0.67 1.61 -0.12 -1.26 -4.77 117.98 114.16 5pcy s PHE 35 Ca 0.00 1.08 -0.17 0.00 -0.05 0.00 0.00 56.93 57.79 5pcy s PHE 35 Cb 0.00 -3.22 0.00 0.00 -0.63 0.00 0.00 43.02 39.17 5pcy s PHE 35 CO 0.00 -2.94 1.20 -2.14 -0.05 0.00 0.00 175.22 171.29 5pcy s PRO 36 N -4.89 2.55 0.09 1.99 0.02 -1.26 -5.07 135.00 128.44 5pcy s PRO 36 Ca 0.65 1.77 -0.00 0.00 0.02 0.00 0.00 61.00 63.44 5pcy s PRO 36 Cb -0.19 -1.88 -0.04 0.00 0.02 0.00 0.00 34.50 32.40 5pcy s PRO 36 CO 0.58 -1.52 -0.01 -1.01 -0.33 0.00 0.00 177.00 174.71 5pcy s HIS 37 N -1.84 0.77 0.31 6.54 3.76 -0.83 -4.96 115.29 119.04 5pcy s HIS 37 Ca 0.75 -1.07 0.02 0.00 -0.15 0.00 0.00 55.06 54.61 5pcy s HIS 37 Cb -0.29 -0.48 -0.01 0.00 1.11 0.00 0.00 32.58 32.92 5pcy s HIS 37 CO 0.40 -0.34 0.37 0.27 -0.85 0.00 0.00 174.74 174.58 5pcy n ASN 38 N -0.01 -0.99 -3.83 1.40 0.23 -1.26 -0.65 115.26 110.14 5pcy n ASN 38 Ca -0.11 -2.81 -0.26 0.00 -0.53 0.00 0.00 54.58 50.87 5pcy n ASN 38 Cb 0.62 1.98 -0.17 0.00 -2.08 0.00 0.00 39.78 40.13 5pcy n ASN 38 CO 0.00 0.00 0.00 -0.63 -0.93 0.00 0.00 177.26 175.70 5pcy s ILE 39 N -2.95 0.76 -0.08 1.53 1.09 -1.26 -4.00 121.20 116.29 5pcy s ILE 39 Ca 0.30 -0.31 0.03 0.00 -1.10 0.00 0.00 60.65 59.57 5pcy s ILE 39 Cb 0.00 -0.95 0.01 0.00 -1.06 0.00 0.00 42.46 40.46 5pcy s ILE 39 CO 0.21 0.16 -0.17 -0.69 -0.10 0.00 0.00 174.94 174.36 5pcy s VAL 40 N 1.80 1.47 0.06 2.92 1.01 0.31 -1.18 120.40 126.79 5pcy s VAL 40 Ca 0.03 -0.68 -0.20 0.00 0.00 0.00 0.00 61.98 61.12 5pcy s VAL 40 Cb -0.14 -1.30 -0.06 0.00 0.00 0.00 0.00 36.38 34.87 5pcy s VAL 40 CO -0.07 0.43 0.60 -0.36 0.00 0.00 0.00 175.10 175.70 5pcy s PHE 41 N 0.52 3.79 -0.34 5.22 0.08 -1.26 -0.86 117.98 125.12 5pcy s PHE 41 Ca -0.16 1.30 -0.29 0.00 0.12 0.00 0.00 56.93 57.91 5pcy s PHE 41 Cb -0.16 -2.56 -0.01 0.00 -0.57 0.00 0.00 43.02 39.72 5pcy s PHE 41 CO 0.05 0.52 1.58 0.34 -0.10 0.00 0.00 175.22 177.61 5pcy s ASP 42 N -0.87 6.22 0.50 1.36 -1.08 0.10 -4.91 116.67 117.99 5pcy s ASP 42 Ca 0.30 1.18 0.19 0.00 -0.52 0.00 0.00 52.55 53.70 5pcy s ASP 42 Cb -0.20 -2.53 1.25 0.00 -1.46 0.00 0.00 42.92 39.98 5pcy s ASP 42 CO 0.19 -1.47 2.02 1.05 0.52 0.00 0.00 175.17 177.49 5pcy h GLU 43 N 11.35 0.14 -0.09 4.34 4.11 -1.95 0.23 114.58 132.70 5pcy h GLU 43 Ca -0.31 -0.01 0.00 0.00 0.07 0.00 0.00 59.36 59.11 5pcy h GLU 43 Cb 1.14 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.36 5pcy h GLU 43 CO 1.05 0.09 0.00 -0.25 0.07 0.00 0.00 179.01 179.97 5pcy n ASP 44 N -4.44 1.70 -2.73 3.06 10.43 -1.26 -4.34 116.55 118.97 5pcy n ASP 44 Ca 0.07 -1.63 -0.05 0.00 2.57 0.00 0.00 54.79 55.76 5pcy n ASP 44 Cb 0.42 -0.05 0.04 0.00 1.84 0.00 0.00 41.12 43.36 5pcy n ASP 44 CO 0.00 0.00 0.00 -1.20 -1.07 0.00 0.00 177.20 174.93 5pcy n SER 45 N 0.33 1.79 -4.30 -2.24 7.64 0.81 -5.07 113.62 112.58 5pcy n SER 45 Ca 0.18 -2.37 -0.16 0.00 1.01 0.00 0.00 58.87 57.53 5pcy n SER 45 Cb 0.36 -0.49 -0.10 0.00 -1.01 0.00 0.00 64.21 62.97 5pcy n SER 45 CO 0.00 0.00 0.00 0.27 -3.01 0.00 0.00 175.04 172.30 5pcy s ILE 46 N -3.68 0.88 0.38 0.44 -4.36 -1.17 -0.79 121.20 112.91 5pcy s ILE 46 Ca 0.29 -2.01 -0.26 0.00 -0.26 0.00 0.00 60.65 58.41 5pcy s ILE 46 Cb 0.37 -2.28 -0.11 0.00 1.25 0.00 0.00 42.46 41.69 5pcy s ILE 46 CO -0.01 -0.36 1.08 -2.65 0.24 0.00 0.00 174.94 173.23 5pcy n PRO 47 N -0.36 1.53 -1.73 0.37 -0.02 -1.24 -4.89 135.00 128.67 5pcy n PRO 47 Ca -0.05 0.54 -0.42 0.00 -2.02 0.00 0.00 63.50 61.55 5pcy n PRO 47 Cb 0.64 -2.08 -0.01 0.00 -0.02 0.00 0.00 33.50 32.02 5pcy n PRO 47 CO 0.00 0.00 0.00 0.43 1.98 0.00 0.00 175.50 177.91 5pcy n SER 48 N 0.65 3.43 0.00 2.55 7.64 -1.26 -2.08 113.62 124.55 5pcy n SER 48 Ca 0.08 1.18 0.00 0.00 1.01 0.00 0.00 58.87 61.15 5pcy n SER 48 Cb 0.37 -1.55 0.00 0.00 -1.01 0.00 0.00 64.21 62.02 5pcy n SER 48 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 5pcy n GLY 49 N 1.39 1.94 3.72 0.23 0.00 -1.26 -5.03 105.19 106.18 5pcy n GLY 49 Ca 0.06 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.67 5pcy n GLY 49 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 5pcy s VAL 50 N -3.13 3.88 -0.49 1.61 1.01 -0.88 -5.01 120.40 117.38 5pcy s VAL 50 Ca 0.00 1.45 -0.27 0.00 0.00 0.00 0.00 61.98 63.16 5pcy s VAL 50 Cb 0.00 -3.93 0.03 0.00 0.00 0.00 0.00 36.38 32.48 5pcy s VAL 50 CO 0.00 0.17 1.04 -0.62 0.00 0.00 0.00 175.10 175.69 5pcy s ASP 51 N 0.58 6.53 0.55 3.32 3.68 -1.26 -4.92 116.67 125.15 5pcy s ASP 51 Ca 0.55 0.22 0.29 0.00 2.13 0.00 0.00 52.55 55.75 5pcy s ASP 51 Cb -0.30 -2.50 1.60 0.00 -1.45 0.00 0.00 42.92 40.26 5pcy s ASP 51 CO 0.32 -1.20 2.13 0.00 0.13 0.00 0.00 175.17 176.56 5pcy h ALA 52 N 9.21 1.30 0.00 3.66 0.00 -1.94 -2.71 119.26 128.78 5pcy h ALA 52 Ca -0.24 -0.07 -0.08 0.00 0.00 0.00 0.00 54.91 54.52 5pcy h ALA 52 Cb 1.07 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.83 5pcy h ALA 52 CO 1.09 0.10 -0.38 0.66 0.00 0.00 0.00 179.25 180.72 5pcy h SER 53 N 0.00 0.00 0.91 0.00 4.64 -1.91 -1.72 113.55 115.46 5pcy h SER 53 Ca -0.00 0.00 -0.07 0.00 -0.47 0.00 0.00 61.79 61.25 5pcy h SER 53 Cb 0.25 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.33 5pcy h SER 53 CO 0.01 0.38 -0.32 0.11 -0.87 0.00 0.00 176.83 176.14 5pcy h LYS 54 N 0.00 0.00 -0.00 4.77 1.57 -1.91 -3.34 116.57 117.66 5pcy h LYS 54 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 5pcy h LYS 54 Cb 0.75 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.06 5pcy h LYS 54 CO 0.05 0.32 -0.01 0.44 -0.57 0.00 0.00 179.45 179.69 5pcy n ILE 55 N -3.47 0.00 -4.54 1.86 -5.35 -0.83 -5.04 119.36 102.00 5pcy n ILE 55 Ca 0.00 -0.50 -0.26 0.00 -0.27 0.00 0.00 62.75 61.73 5pcy n ILE 55 Cb 0.49 1.03 -0.10 0.00 -1.74 0.00 0.00 39.64 39.31 5pcy n ILE 55 CO 0.00 0.00 0.00 -0.44 -1.76 0.00 0.00 176.55 174.35 5pcy s SER 56 N -0.23 3.70 0.72 7.28 0.01 -0.71 -4.84 113.70 119.63 5pcy s SER 56 Ca 0.01 -1.19 -0.12 0.00 1.31 0.00 0.00 55.95 55.97 5pcy s SER 56 Cb 0.01 -0.34 0.03 0.00 0.21 0.00 0.00 66.02 65.93 5pcy s SER 56 CO 0.02 -0.20 1.08 -0.04 0.41 0.00 0.00 173.24 174.52 5pcy s MET 57 N -3.61 2.63 0.62 12.44 -1.94 -0.32 -4.89 119.30 124.22 5pcy s MET 57 Ca 0.32 1.14 -0.18 0.00 -1.71 0.00 0.00 55.69 55.26 5pcy s MET 57 Cb 0.02 -1.94 -0.02 0.00 2.01 0.00 0.00 34.83 34.90 5pcy s MET 57 CO 0.16 -1.35 1.17 0.45 -0.01 0.00 0.00 175.02 175.44 5pcy s SER 58 N -3.35 5.13 0.42 3.03 0.15 -1.26 -4.71 113.70 113.11 5pcy s SER 58 Ca 0.61 2.26 0.13 0.00 0.70 0.00 0.00 55.95 59.66 5pcy s SER 58 Cb -0.17 -2.58 1.00 0.00 -1.71 0.00 0.00 66.02 62.56 5pcy s SER 58 CO 0.52 -1.62 1.95 1.05 1.20 0.00 0.00 173.24 176.34 5pcy h GLU 59 N 0.60 0.45 -0.01 5.44 4.11 -1.96 -1.89 114.58 121.32 5pcy h GLU 59 Ca -0.49 -0.03 0.00 0.00 0.07 0.00 0.00 59.36 58.91 5pcy h GLU 59 Cb 1.28 -0.10 0.00 0.00 0.50 0.00 0.00 28.75 30.43 5pcy h GLU 59 CO 0.54 0.30 -0.09 0.39 0.07 0.00 0.00 179.01 180.22 5pcy n GLU 60 N -4.48 1.04 -3.60 1.06 4.71 -1.26 -4.85 120.64 113.26 5pcy n GLU 60 Ca 0.12 -0.47 -0.34 0.00 -0.01 0.00 0.00 57.16 56.46 5pcy n GLU 60 Cb 0.42 -1.49 -0.05 0.00 -1.01 0.00 0.00 31.44 29.31 5pcy n GLU 60 CO 0.00 0.00 0.00 -0.51 0.09 0.00 0.00 177.13 176.71 5pcy s ASP 61 N -2.28 6.59 0.08 1.62 1.01 -0.71 -5.10 116.67 117.87 5pcy s ASP 61 Ca 0.33 0.73 0.04 0.00 0.71 0.00 0.00 52.55 54.36 5pcy s ASP 61 Cb 0.20 -2.15 -0.03 0.00 1.01 0.00 0.00 42.92 41.95 5pcy s ASP 61 CO 0.43 0.13 -0.12 -0.76 0.21 0.00 0.00 175.17 175.07 5pcy s LEU 62 N -2.14 2.32 -0.36 1.23 1.43 -1.26 -4.71 118.68 115.19 5pcy s LEU 62 Ca 0.36 -0.68 -0.16 0.00 -1.03 0.00 0.00 54.13 52.62 5pcy s LEU 62 Cb -0.13 -0.38 -0.01 0.00 0.03 0.00 0.00 46.19 45.71 5pcy s LEU 62 CO 0.20 -0.17 0.38 -0.76 0.23 0.00 0.00 176.35 176.23 5pcy s LEU 63 N -1.99 4.52 -0.01 1.79 1.43 0.18 -4.96 118.68 119.64 5pcy s LEU 63 Ca -0.00 -0.31 0.05 0.00 -1.03 0.00 0.00 54.13 52.84 5pcy s LEU 63 Cb -0.07 -2.35 0.13 0.00 0.03 0.00 0.00 46.19 43.92 5pcy s LEU 63 CO 0.01 -0.39 1.10 -0.46 0.23 0.00 0.00 176.35 176.85 5pcy n ASN 64 N 5.43 2.38 -4.26 2.29 2.04 -1.26 -1.96 115.26 119.91 5pcy n ASN 64 Ca -0.09 -2.06 -0.22 0.00 -0.44 0.00 0.00 54.58 51.77 5pcy n ASN 64 Cb 0.49 -0.11 -0.12 0.00 -2.53 0.00 0.00 39.78 37.51 5pcy n ASN 64 CO 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 177.26 176.82 5pcy s ALA 65 N -1.11 1.66 0.24 -2.53 0.00 -1.26 -4.67 121.76 114.09 5pcy s ALA 65 Ca 0.10 -1.22 -0.31 0.00 0.00 0.00 0.00 51.96 50.52 5pcy s ALA 65 Cb 0.06 -0.19 -0.13 0.00 0.00 0.00 0.00 23.12 22.86 5pcy s ALA 65 CO 0.06 0.28 1.47 1.17 0.00 0.00 0.00 175.76 178.74 5pcy n LYS 66 N 0.99 2.18 -0.57 0.00 0.00 -1.26 -2.13 118.16 117.38 5pcy n LYS 66 Ca -0.19 0.78 0.00 0.00 0.00 0.00 0.00 58.31 58.90 5pcy n LYS 66 Cb 0.54 -2.48 0.00 0.00 0.00 0.00 0.00 35.03 33.09 5pcy n LYS 66 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 5pcy n GLY 67 N 2.40 1.71 3.75 3.14 0.00 -0.34 -4.99 105.19 110.85 5pcy n GLY 67 Ca 0.12 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.74 5pcy n GLY 67 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 5pcy n GLU 68 N -2.00 2.12 -4.40 1.61 1.02 -0.90 -4.67 120.64 113.42 5pcy n GLU 68 Ca 0.00 0.76 -0.21 0.00 -0.02 0.00 0.00 57.16 57.69 5pcy n GLU 68 Cb 0.00 -2.60 -0.10 0.00 -0.02 0.00 0.00 31.44 28.72 5pcy n GLU 68 CO 0.00 0.00 0.00 0.95 1.18 0.00 0.00 177.13 179.26 5pcy s THR 69 N -1.21 1.97 -0.07 2.62 -4.23 -1.26 -0.24 115.64 113.23 5pcy s THR 69 Ca 0.63 -2.27 0.03 0.00 -1.18 0.00 0.00 61.69 58.90 5pcy s THR 69 Cb -0.45 -2.17 0.01 0.00 1.34 0.00 0.00 72.50 71.23 5pcy s THR 69 CO 0.56 -0.50 -0.14 0.12 -0.54 0.00 0.00 174.62 174.12 5pcy s PHE 70 N -2.82 1.56 0.07 3.99 5.36 -0.21 -4.98 117.98 120.95 5pcy s PHE 70 Ca 0.26 -0.57 0.07 0.00 -0.96 0.00 0.00 56.93 55.73 5pcy s PHE 70 Cb -0.02 -1.12 -0.04 0.00 -0.34 0.00 0.00 43.02 41.50 5pcy s PHE 70 CO 0.10 -0.28 -0.15 -1.21 -1.46 0.00 0.00 175.22 172.23 5pcy s GLU 71 N 0.58 2.06 -0.03 10.12 2.02 -1.26 -0.77 118.70 131.42 5pcy s GLU 71 Ca -0.14 -1.02 -0.12 0.00 0.02 0.00 0.00 54.97 53.72 5pcy s GLU 71 Cb -0.16 -2.23 0.02 0.00 0.10 0.00 0.00 34.13 31.86 5pcy s GLU 71 CO 0.04 0.52 0.26 0.54 0.02 0.00 0.00 175.26 176.64 5pcy s VAL 72 N -1.07 0.05 -0.07 2.63 0.11 -0.21 -4.97 120.40 116.87 5pcy s VAL 72 Ca 0.18 -0.42 0.04 0.00 -2.93 0.00 0.00 61.98 58.85 5pcy s VAL 72 Cb -0.11 -0.51 -0.01 0.00 -1.53 0.00 0.00 36.38 34.21 5pcy s VAL 72 CO 0.09 -0.23 -0.20 0.00 -3.33 0.00 0.00 175.10 171.43 5pcy s ALA 73 N -0.99 2.37 -0.05 1.54 0.00 -1.26 -0.23 121.76 123.13 5pcy s ALA 73 Ca -0.11 -1.00 -0.01 0.00 0.00 0.00 0.00 51.96 50.84 5pcy s ALA 73 Cb -0.05 -0.85 -0.04 0.00 0.00 0.00 0.00 23.12 22.19 5pcy s ALA 73 CO 0.03 0.41 0.02 -0.51 0.00 0.00 0.00 175.76 175.71 5pcy s LEU 74 N -0.19 3.67 -0.06 0.00 1.43 -1.25 -4.93 118.68 117.35 5pcy s LEU 74 Ca -0.02 0.12 0.00 0.00 -1.03 0.00 0.00 54.13 53.20 5pcy s LEU 74 Cb -0.14 -1.97 -0.04 0.00 0.03 0.00 0.00 46.19 44.08 5pcy s LEU 74 CO 0.03 0.33 -0.05 -1.54 0.23 0.00 0.00 176.35 175.36 5pcy n SER 75 N 1.74 3.34 -4.75 2.29 3.41 -1.26 0.06 113.62 118.45 5pcy n SER 75 Ca -0.16 -0.02 -0.41 0.00 -0.26 0.00 0.00 58.87 58.01 5pcy n SER 75 Cb 0.53 -0.10 -0.02 0.00 -0.26 0.00 0.00 64.21 64.36 5pcy n SER 75 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 5pcy s ASN 76 N -4.62 6.78 0.52 4.04 0.02 -1.26 -4.70 114.94 115.71 5pcy s ASN 76 Ca -0.08 2.60 -0.19 0.00 -1.02 0.00 0.00 52.86 54.17 5pcy s ASN 76 Cb 0.02 -2.63 -0.07 0.00 0.02 0.00 0.00 41.25 38.59 5pcy s ASN 76 CO 0.13 -0.58 1.05 -0.54 0.02 0.00 0.00 177.10 177.18 5pcy s LYS 77 N -0.87 3.66 0.00 -0.60 -0.14 -1.26 -4.76 119.74 115.77 5pcy s LYS 77 Ca 0.54 1.34 0.00 0.00 -1.36 0.00 0.00 55.97 56.49 5pcy s LYS 77 Cb -0.39 -2.07 0.00 0.00 -1.68 0.00 0.00 37.83 33.68 5pcy s LYS 77 CO 0.46 -0.55 0.00 0.41 -0.76 0.00 0.00 175.35 174.91 5pcy n GLY 78 N -0.41 0.74 3.81 -3.33 0.00 -0.49 -4.83 105.19 100.67 5pcy n GLY 78 Ca 0.09 -2.06 -0.36 0.00 0.00 0.00 0.00 46.02 43.69 5pcy n GLY 78 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 5pcy s GLU 79 N -1.22 3.53 -0.14 1.61 2.02 -1.26 -1.20 118.70 122.04 5pcy s GLU 79 Ca 0.00 -0.20 0.01 0.00 0.02 0.00 0.00 54.97 54.80 5pcy s GLU 79 Cb 0.00 -3.17 0.02 0.00 0.10 0.00 0.00 34.13 31.08 5pcy s GLU 79 CO 0.00 0.65 -0.17 0.71 0.02 0.00 0.00 175.26 176.47 5pcy s TYR 80 N -0.68 2.31 -0.10 1.61 1.51 0.16 -3.62 117.35 118.53 5pcy s TYR 80 Ca 0.13 -1.22 -0.11 0.00 -1.01 0.00 0.00 57.07 54.86 5pcy s TYR 80 Cb -0.12 -1.64 -0.05 0.00 -0.11 0.00 0.00 41.96 40.05 5pcy s TYR 80 CO 0.02 -0.61 0.26 -1.12 -1.11 0.00 0.00 175.55 172.99 5pcy s SER 81 N 1.14 6.51 0.19 2.29 0.01 0.03 -0.63 113.70 123.24 5pcy s SER 81 Ca -0.02 0.60 0.00 0.00 1.31 0.00 0.00 55.95 57.85 5pcy s SER 81 Cb -0.14 -2.15 -0.04 0.00 0.21 0.00 0.00 66.02 63.89 5pcy s SER 81 CO -0.06 0.28 0.07 0.72 0.41 0.00 0.00 173.24 174.66 5pcy s PHE 82 N -0.52 1.18 0.18 2.43 -0.71 -0.52 -0.72 117.98 119.30 5pcy s PHE 82 Ca 0.17 -1.20 -0.16 0.00 -1.04 0.00 0.00 56.93 54.71 5pcy s PHE 82 Cb -0.14 -0.65 0.02 0.00 -1.21 0.00 0.00 43.02 41.04 5pcy s PHE 82 CO 0.06 -0.42 0.46 1.52 -1.34 0.00 0.00 175.22 175.50 5pcy s TYR 83 N -3.90 -0.05 -0.21 3.49 -0.85 -0.04 -1.04 117.35 114.75 5pcy s TYR 83 Ca 0.31 -0.29 -0.18 0.00 -0.52 0.00 0.00 57.07 56.39 5pcy s TYR 83 Cb 0.07 0.29 -0.03 0.00 0.38 0.00 0.00 41.96 42.67 5pcy s TYR 83 CO 0.07 -0.84 0.49 0.00 -1.52 0.00 0.00 175.55 173.75 5pcy h SER 85 N 7.56 -0.02 0.63 0.00 4.64 -1.90 0.36 113.55 124.82 5pcy h SER 85 Ca -0.33 -0.16 -0.02 0.00 -0.47 0.00 0.00 61.79 60.81 5pcy h SER 85 Cb 1.15 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.24 5pcy h SER 85 CO 0.73 0.15 -0.10 1.55 -0.87 0.00 0.00 176.83 178.29 5pcy h PRO 86 N -0.18 0.00 -0.06 4.77 0.13 -1.93 -3.15 132.00 131.57 5pcy h PRO 86 Ca -0.00 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.13 5pcy h PRO 86 Cb 0.18 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.31 5pcy h PRO 86 CO 0.00 0.10 0.00 0.72 -0.23 0.00 0.00 178.00 178.60 5pcy n HIS 87 N -3.37 0.14 -0.27 1.56 8.25 -1.10 -4.70 115.22 115.73 5pcy n HIS 87 Ca -0.01 -0.72 -0.00 0.00 -0.26 0.00 0.00 57.72 56.73 5pcy n HIS 87 Cb 0.28 -0.11 0.12 0.00 1.12 0.00 0.00 29.99 31.41 5pcy n HIS 87 CO 0.00 0.00 0.00 0.37 0.64 0.00 0.00 176.34 177.35 5pcy h GLN 88 N 0.39 0.78 0.00 -0.41 4.15 -0.88 -1.71 115.11 117.44 5pcy h GLN 88 Ca 0.00 -0.05 -0.08 0.00 0.77 0.00 0.00 58.65 59.29 5pcy h GLN 88 Cb 0.80 -0.18 -0.01 0.00 0.21 0.00 0.00 27.48 28.30 5pcy h GLN 88 CO 0.02 0.52 -0.38 0.78 -1.93 0.00 0.00 178.83 177.84 5pcy h GLY 89 N 0.81 0.00 1.87 2.39 0.00 -1.85 -0.36 103.07 105.93 5pcy h GLY 89 Ca 0.34 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.67 5pcy h GLY 89 CO -0.18 0.00 0.00 0.00 0.00 0.00 0.00 176.54 176.36 5pcy n ALA 90 N -2.46 1.74 -0.15 3.60 0.00 -0.69 -4.88 120.51 117.67 5pcy n ALA 90 Ca -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 53.44 53.36 5pcy n ALA 90 Cb 0.41 -1.24 0.00 0.00 0.00 0.00 0.00 19.45 18.62 5pcy n ALA 90 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 5pcy n GLY 91 N 0.03 0.90 3.57 0.00 0.00 -0.14 -4.98 105.19 104.56 5pcy n GLY 91 Ca 0.05 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.64 5pcy n GLY 91 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 5pcy s MET 92 N -0.85 3.85 0.08 1.61 -2.45 -0.94 -4.89 119.30 115.71 5pcy s MET 92 Ca 0.00 -1.70 0.01 0.00 -1.25 0.00 0.00 55.69 52.76 5pcy s MET 92 Cb 0.00 -5.46 -0.04 0.00 1.25 0.00 0.00 34.83 30.58 5pcy s MET 92 CO 0.00 -2.23 -0.06 0.14 1.05 0.00 0.00 175.02 173.92 5pcy s VAL 93 N 4.43 0.58 0.33 10.11 -7.23 -1.26 -1.96 120.40 125.39 5pcy s VAL 93 Ca 0.51 -1.67 -0.10 0.00 -1.81 0.00 0.00 61.98 58.90 5pcy s VAL 93 Cb 0.02 -1.35 0.02 0.00 0.56 0.00 0.00 36.38 35.63 5pcy s VAL 93 CO 0.01 -0.76 0.59 -0.83 -0.31 0.00 0.00 175.10 173.81 5pcy s GLY 94 N -2.61 0.81 -0.13 2.32 0.00 -0.20 -4.61 107.32 102.89 5pcy s GLY 94 Ca 0.05 -1.05 -0.07 0.00 0.00 0.00 0.00 44.72 43.65 5pcy s GLY 94 CO -0.04 -0.64 0.31 1.25 0.00 0.00 0.00 173.10 173.99 5pcy s LYS 95 N -3.12 0.28 -0.02 2.90 2.20 0.51 -1.43 119.74 121.06 5pcy s LYS 95 Ca 0.23 0.64 0.05 0.00 -0.36 0.00 0.00 55.97 56.53 5pcy s LYS 95 Cb -0.02 -0.08 -0.03 0.00 -1.51 0.00 0.00 37.83 36.19 5pcy s LYS 95 CO 0.14 -0.16 -0.17 0.54 -0.36 0.00 0.00 175.35 175.34 5pcy s VAL 96 N 1.34 2.88 -0.17 4.02 0.11 0.19 -2.71 120.40 126.06 5pcy s VAL 96 Ca -0.09 -0.91 -0.02 0.00 -2.93 0.00 0.00 61.98 58.02 5pcy s VAL 96 Cb -0.10 -2.14 -0.01 0.00 -1.53 0.00 0.00 36.38 32.60 5pcy s VAL 96 CO -0.10 0.51 -0.09 -0.89 -3.33 0.00 0.00 175.10 171.19 5pcy s THR 97 N -0.79 3.21 -0.34 5.04 2.01 -1.00 0.36 115.64 124.13 5pcy s THR 97 Ca 0.12 -0.58 -0.14 0.00 0.31 0.00 0.00 61.69 61.41 5pcy s THR 97 Cb -0.11 -2.40 -0.02 0.00 0.01 0.00 0.00 72.50 69.99 5pcy s THR 97 CO 0.02 0.48 0.29 -0.69 -0.69 0.00 0.00 174.62 174.03 5pcy s VAL 98 N 0.89 5.24 0.00 3.82 1.01 -0.35 -0.91 120.40 130.10 5pcy s VAL 98 Ca -0.02 -0.11 0.00 0.00 0.00 0.00 0.00 61.98 61.85 5pcy s VAL 98 Cb -0.15 -3.76 0.00 0.00 0.00 0.00 0.00 36.38 32.47 5pcy s VAL 98 CO 0.00 -0.04 0.25 -0.46 0.00 0.00 0.00 175.10 174.85