#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pnc s ASP 2 N 0.00 6.39 -0.11 9.51 1.01 -1.26 -0.45 116.67 131.75 1pnc s ASP 2 Ca 0.00 0.45 0.01 0.00 0.71 0.00 0.00 52.55 53.72 1pnc s ASP 2 Cb 0.00 -2.15 0.02 0.00 1.01 0.00 0.00 42.92 41.80 1pnc s ASP 2 CO 0.00 0.17 -0.14 -0.69 0.21 0.00 0.00 175.17 174.72 1pnc s VAL 3 N 0.20 1.43 0.17 -1.27 1.01 0.38 -4.56 120.40 117.76 1pnc s VAL 3 Ca 0.14 -0.59 -0.28 0.00 0.00 0.00 0.00 61.98 61.26 1pnc s VAL 3 Cb -0.12 -1.32 -0.08 0.00 0.00 0.00 0.00 36.38 34.86 1pnc s VAL 3 CO 0.03 0.43 0.87 -0.76 0.00 0.00 0.00 175.10 175.67 1pnc s LEU 4 N 1.11 4.59 -0.62 3.92 1.43 -0.09 -0.34 118.68 128.68 1pnc s LEU 4 Ca -0.04 1.77 -0.13 0.00 -1.03 0.00 0.00 54.13 54.70 1pnc s LEU 4 Cb -0.14 -3.47 0.16 0.00 0.03 0.00 0.00 46.19 42.77 1pnc s LEU 4 CO -0.03 0.12 0.55 -0.76 0.23 0.00 0.00 176.35 176.46 1pnc s LEU 5 N -0.85 6.21 0.00 1.79 1.43 -0.16 -1.52 118.68 125.58 1pnc s LEU 5 Ca 0.40 -2.17 0.00 0.00 -1.03 0.00 0.00 54.13 51.33 1pnc s LEU 5 Cb -0.24 -2.15 0.00 0.00 0.03 0.00 0.00 46.19 43.83 1pnc s LEU 5 CO 0.29 -0.71 0.00 0.61 0.23 0.00 0.00 176.35 176.77 1pnc n GLY 6 N 4.67 1.70 3.92 -3.19 0.00 0.49 -0.88 105.19 111.89 1pnc n GLY 6 Ca -0.03 -1.48 -0.27 0.00 0.00 0.00 0.00 46.02 44.24 1pnc n GLY 6 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1pnc s ALA 7 N -0.68 3.15 -0.42 4.61 0.00 0.09 -4.02 121.76 124.49 1pnc s ALA 7 Ca 0.00 -0.74 0.21 0.00 0.00 0.00 0.00 51.96 51.43 1pnc s ALA 7 Cb 0.00 -2.68 0.98 0.00 0.00 0.00 0.00 23.12 21.42 1pnc s ALA 7 CO 0.00 -1.09 1.64 -0.25 0.00 0.00 0.00 175.76 176.05 1pnc n ASP 8 N -2.81 0.55 -1.16 0.00 8.00 -1.26 -1.04 116.55 118.82 1pnc n ASP 8 Ca 0.06 0.69 0.11 0.00 0.71 0.00 0.00 54.79 56.36 1pnc n ASP 8 Cb 0.59 -0.78 0.25 0.00 -0.02 0.00 0.00 41.12 41.15 1pnc n ASP 8 CO 0.00 0.00 0.00 -0.90 -0.39 0.00 0.00 177.20 175.91 1pnc n ASP 9 N -2.16 3.58 0.00 -2.24 5.68 -1.26 -4.96 116.55 115.18 1pnc n ASP 9 Ca 0.01 -1.98 0.00 0.00 -0.50 0.00 0.00 54.79 52.32 1pnc n ASP 9 Cb 0.13 -0.34 0.00 0.00 -1.14 0.00 0.00 41.12 39.77 1pnc n ASP 9 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1pnc n GLY 10 N 1.43 1.23 3.73 6.12 0.00 -0.21 -5.04 105.19 112.45 1pnc n GLY 10 Ca 0.20 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.81 1pnc n GLY 10 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1pnc n SER 11 N 0.00 3.06 -4.48 1.61 7.64 -1.26 -4.68 113.62 115.51 1pnc n SER 11 Ca 0.00 1.18 -0.43 0.00 1.01 0.00 0.00 58.87 60.62 1pnc n SER 11 Cb 0.00 -1.54 -0.02 0.00 -1.01 0.00 0.00 64.21 61.64 1pnc n SER 11 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 1pnc s LEU 12 N -1.67 4.79 0.14 -3.43 1.43 -1.26 -0.73 118.68 117.95 1pnc s LEU 12 Ca 0.57 -2.27 -0.17 0.00 -1.03 0.00 0.00 54.13 51.23 1pnc s LEU 12 Cb -0.51 -2.43 0.04 0.00 0.03 0.00 0.00 46.19 43.31 1pnc s LEU 12 CO 0.61 -1.03 0.44 0.00 0.23 0.00 0.00 176.35 176.60 1pnc s ALA 13 N 2.74 -0.97 -0.06 4.21 0.00 -1.26 -3.65 121.76 122.78 1pnc s ALA 13 Ca 0.38 -0.05 -0.19 0.00 0.00 0.00 0.00 51.96 52.10 1pnc s ALA 13 Cb -0.03 0.75 -0.05 0.00 0.00 0.00 0.00 23.12 23.79 1pnc s ALA 13 CO -0.06 -0.69 0.52 -0.06 0.00 0.00 0.00 175.76 175.48 1pnc s PHE 14 N -3.82 3.61 -0.26 0.00 0.40 -1.26 -0.38 117.98 116.28 1pnc s PHE 14 Ca 0.04 1.04 0.00 0.00 -0.60 0.00 0.00 56.93 57.41 1pnc s PHE 14 Cb 0.01 -2.55 0.07 0.00 0.51 0.00 0.00 43.02 41.06 1pnc s PHE 14 CO -0.10 0.30 0.01 0.08 0.70 0.00 0.00 175.22 176.21 1pnc s VAL 15 N 0.10 1.28 0.76 -0.44 1.01 -0.58 -2.59 120.40 119.94 1pnc s VAL 15 Ca 0.28 -1.26 -0.11 0.00 0.00 0.00 0.00 61.98 60.88 1pnc s VAL 15 Cb -0.17 -1.73 0.04 0.00 0.00 0.00 0.00 36.38 34.53 1pnc s VAL 15 CO 0.14 -0.30 1.09 -2.16 0.00 0.00 0.00 175.10 173.86 1pnc s PRO 16 N 1.47 2.44 -0.17 2.72 0.04 -1.26 -0.91 135.00 139.33 1pnc s PRO 16 Ca 0.00 0.66 0.18 0.00 0.04 0.00 0.00 61.00 61.89 1pnc s PRO 16 Cb -0.18 -1.96 -0.26 0.00 0.04 0.00 0.00 34.50 32.14 1pnc s PRO 16 CO -0.11 -1.38 0.14 -1.13 0.04 0.00 0.00 177.00 174.56 1pnc n SER 17 N -3.27 0.06 -4.11 6.66 3.41 -1.07 -4.83 113.62 110.47 1pnc n SER 17 Ca 0.07 0.00 -0.29 0.00 -0.26 0.00 0.00 58.87 58.39 1pnc n SER 17 Cb 0.56 1.16 -0.17 0.00 -0.26 0.00 0.00 64.21 65.50 1pnc n SER 17 CO 0.00 0.00 0.00 -1.61 -0.16 0.00 0.00 175.04 173.27 1pnc s GLU 18 N -2.66 2.37 0.17 4.33 2.02 -1.26 -0.88 118.70 122.78 1pnc s GLU 18 Ca -0.10 -0.63 -0.23 0.00 0.02 0.00 0.00 54.97 54.03 1pnc s GLU 18 Cb 0.07 -1.89 0.06 0.00 0.10 0.00 0.00 34.13 32.48 1pnc s GLU 18 CO 0.83 0.06 0.69 -0.59 0.02 0.00 0.00 175.26 176.27 1pnc s PHE 19 N 0.64 -0.40 0.02 1.61 -0.71 -1.07 -5.01 117.98 113.07 1pnc s PHE 19 Ca -0.14 0.13 0.09 0.00 -1.04 0.00 0.00 56.93 55.97 1pnc s PHE 19 Cb -0.16 0.60 -0.03 0.00 -1.21 0.00 0.00 43.02 42.22 1pnc s PHE 19 CO 0.04 -0.90 -0.26 -1.12 -1.34 0.00 0.00 175.22 171.64 1pnc s SER 20 N -2.77 3.16 0.25 1.98 0.01 -1.26 -1.22 113.70 113.85 1pnc s SER 20 Ca 0.05 -0.54 0.01 0.00 1.31 0.00 0.00 55.95 56.78 1pnc s SER 20 Cb -0.02 -0.32 -0.04 0.00 0.21 0.00 0.00 66.02 65.84 1pnc s SER 20 CO -0.06 0.28 0.14 0.27 0.41 0.00 0.00 173.24 174.27 1pnc s ILE 21 N -0.74 0.26 0.24 1.44 -4.36 0.03 -4.94 121.20 113.14 1pnc s ILE 21 Ca 0.11 -2.00 0.07 0.00 -0.26 0.00 0.00 60.65 58.57 1pnc s ILE 21 Cb -0.10 -2.55 -0.04 0.00 1.25 0.00 0.00 42.46 41.03 1pnc s ILE 21 CO 0.01 0.00 0.17 -0.44 0.24 0.00 0.00 174.94 174.92 1pnc s SER 22 N -3.28 5.41 0.24 4.36 0.01 -1.26 -1.62 113.70 117.56 1pnc s SER 22 Ca 0.38 -0.28 -0.31 0.00 1.31 0.00 0.00 55.95 57.05 1pnc s SER 22 Cb 0.06 -1.34 -0.13 0.00 0.21 0.00 0.00 66.02 64.82 1pnc s SER 22 CO 0.15 -0.02 1.45 -2.65 0.41 0.00 0.00 173.24 172.58 1pnc n PRO 23 N -1.04 2.15 0.00 12.44 -0.02 -1.26 -2.00 135.00 145.27 1pnc n PRO 23 Ca -0.08 0.77 0.00 0.00 -2.02 0.00 0.00 63.50 62.17 1pnc n PRO 23 Cb 0.58 -2.45 0.00 0.00 -0.02 0.00 0.00 33.50 31.60 1pnc n PRO 23 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1pnc n GLY 24 N 2.29 2.10 3.69 -1.23 0.00 -0.20 -4.99 105.19 106.85 1pnc n GLY 24 Ca 0.12 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.71 1pnc n GLY 24 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1pnc s GLU 25 N -0.30 4.27 0.27 1.61 2.12 -0.85 -4.83 118.70 120.99 1pnc s GLU 25 Ca 0.00 2.08 -0.29 0.00 0.36 0.00 0.00 54.97 57.11 1pnc s GLU 25 Cb 0.00 -3.52 -0.09 0.00 0.26 0.00 0.00 34.13 30.77 1pnc s GLU 25 CO 0.00 -0.59 1.23 -1.59 -0.54 0.00 0.00 175.26 173.77 1pnc s LYS 26 N 2.25 4.47 -0.18 4.30 -2.85 -1.26 -4.06 119.74 122.40 1pnc s LYS 26 Ca 0.67 2.01 -0.01 0.00 -1.00 0.00 0.00 55.97 57.64 1pnc s LYS 26 Cb -0.34 -3.16 0.00 0.00 -2.06 0.00 0.00 37.83 32.27 1pnc s LYS 26 CO 0.29 -0.07 -0.14 0.42 0.10 0.00 0.00 175.35 175.95 1pnc s ILE 27 N -0.72 2.66 -0.31 3.79 1.01 -0.17 0.53 121.20 127.98 1pnc s ILE 27 Ca 0.50 -0.75 -0.01 0.00 0.00 0.00 0.00 60.65 60.39 1pnc s ILE 27 Cb -0.36 -2.15 0.06 0.00 0.01 0.00 0.00 42.46 40.03 1pnc s ILE 27 CO 0.44 0.50 0.01 -0.69 0.00 0.00 0.00 174.94 175.20 1pnc s VAL 28 N 1.13 2.89 -0.27 2.92 1.01 0.40 -1.53 120.40 126.96 1pnc s VAL 28 Ca 0.01 -1.53 -0.21 0.00 0.00 0.00 0.00 61.98 60.24 1pnc s VAL 28 Cb -0.14 -2.72 -0.01 0.00 0.00 0.00 0.00 36.38 33.50 1pnc s VAL 28 CO -0.05 -0.19 0.69 -0.36 0.00 0.00 0.00 175.10 175.19 1pnc s PHE 29 N 1.21 3.26 -0.13 5.22 0.08 0.46 -0.47 117.98 127.61 1pnc s PHE 29 Ca -0.03 0.81 0.03 0.00 0.12 0.00 0.00 56.93 57.85 1pnc s PHE 29 Cb -0.20 -2.97 0.01 0.00 -0.57 0.00 0.00 43.02 39.29 1pnc s PHE 29 CO -0.02 -0.41 -0.22 0.21 -0.10 0.00 0.00 175.22 174.68 1pnc s LYS 30 N 2.66 2.97 0.06 0.44 2.20 0.54 -0.98 119.74 127.62 1pnc s LYS 30 Ca 0.28 -0.84 -0.34 0.00 -0.36 0.00 0.00 55.97 54.71 1pnc s LYS 30 Cb -0.15 -2.36 -0.13 0.00 -1.51 0.00 0.00 37.83 33.68 1pnc s LYS 30 CO 0.10 0.03 1.71 0.09 -0.36 0.00 0.00 175.35 176.91 1pnc n ASN 31 N 3.94 3.26 0.06 1.43 3.02 0.23 -0.99 115.26 126.20 1pnc n ASN 31 Ca -0.20 1.04 0.00 0.00 -0.03 0.00 0.00 54.58 55.39 1pnc n ASN 31 Cb 0.52 -1.41 0.00 0.00 -0.61 0.00 0.00 39.78 38.28 1pnc n ASN 31 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 1pnc n ASN 32 N 4.77 0.73 -3.77 6.41 5.15 -0.06 -0.99 115.26 127.50 1pnc n ASN 32 Ca 0.19 0.18 -0.13 0.00 -0.60 0.00 0.00 54.58 54.22 1pnc n ASN 32 Cb 0.29 -0.16 -0.09 0.00 -0.53 0.00 0.00 39.78 39.29 1pnc n ASN 32 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1pnc s ALA 33 N -2.00 -0.76 -0.40 5.20 0.00 -0.90 -4.90 121.76 118.01 1pnc s ALA 33 Ca 0.00 0.45 0.00 0.00 0.00 0.00 0.00 51.96 52.41 1pnc s ALA 33 Cb 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 23.12 23.04 1pnc s ALA 33 CO 0.00 -0.23 0.00 0.41 0.00 0.00 0.00 175.76 175.94 1pnc n GLY 34 N 1.70 0.65 3.71 0.00 0.00 -1.26 -3.99 105.19 106.00 1pnc n GLY 34 Ca -0.19 -0.40 -0.31 0.00 0.00 0.00 0.00 46.02 45.12 1pnc n GLY 34 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1pnc s PHE 35 N -1.99 2.13 0.62 1.61 -0.12 -1.26 -4.71 117.98 114.27 1pnc s PHE 35 Ca 0.00 1.53 -0.17 0.00 -0.05 0.00 0.00 56.93 58.24 1pnc s PHE 35 Cb 0.00 -3.17 -0.02 0.00 -0.63 0.00 0.00 43.02 39.21 1pnc s PHE 35 CO 0.00 -2.40 1.16 -2.14 -0.05 0.00 0.00 175.22 171.79 1pnc s PRO 36 N -4.80 2.87 0.15 1.99 0.02 -1.26 -5.08 135.00 128.89 1pnc s PRO 36 Ca 0.64 1.64 -0.03 0.00 0.02 0.00 0.00 61.00 63.26 1pnc s PRO 36 Cb -0.20 -1.94 -0.03 0.00 0.02 0.00 0.00 34.50 32.36 1pnc s PRO 36 CO 0.57 -1.24 0.13 -1.01 -0.33 0.00 0.00 177.00 175.13 1pnc s HIS 37 N -1.92 0.77 0.29 6.54 3.76 -0.94 -4.96 115.29 118.82 1pnc s HIS 37 Ca 0.73 -1.12 -0.04 0.00 -0.15 0.00 0.00 55.06 54.48 1pnc s HIS 37 Cb -0.26 -0.36 -0.01 0.00 1.11 0.00 0.00 32.58 33.06 1pnc s HIS 37 CO 0.36 -0.60 0.38 0.54 -0.85 0.00 0.00 174.74 174.58 1pnc s ASN 38 N -3.04 0.58 -0.13 1.40 2.20 -1.26 -0.39 114.94 114.30 1pnc s ASN 38 Ca 0.24 -1.36 -0.02 0.00 -0.94 0.00 0.00 52.86 50.78 1pnc s ASN 38 Cb 0.06 0.57 0.04 0.00 -2.00 0.00 0.00 41.25 39.93 1pnc s ASN 38 CO 0.03 -1.14 0.03 -0.63 -2.94 0.00 0.00 177.10 172.45 1pnc s ILE 39 N -3.56 0.33 -0.12 0.54 1.09 -1.26 -4.09 121.20 114.13 1pnc s ILE 39 Ca 0.31 -0.15 0.02 0.00 -1.10 0.00 0.00 60.65 59.73 1pnc s ILE 39 Cb 0.01 -0.70 0.01 0.00 -1.06 0.00 0.00 42.46 40.73 1pnc s ILE 39 CO 0.16 0.00 -0.17 -0.69 -0.10 0.00 0.00 174.94 174.15 1pnc s VAL 40 N 1.97 1.69 -0.02 2.92 1.01 0.51 -1.46 120.40 127.01 1pnc s VAL 40 Ca 0.02 -0.75 -0.24 0.00 0.00 0.00 0.00 61.98 61.02 1pnc s VAL 40 Cb -0.15 -1.53 -0.04 0.00 0.00 0.00 0.00 36.38 34.66 1pnc s VAL 40 CO -0.07 0.48 0.72 -0.36 0.00 0.00 0.00 175.10 175.87 1pnc s PHE 41 N 1.00 3.64 -0.37 5.22 0.08 -1.26 -0.79 117.98 125.50 1pnc s PHE 41 Ca -0.05 1.32 -0.29 0.00 0.12 0.00 0.00 56.93 58.04 1pnc s PHE 41 Cb -0.15 -2.79 -0.00 0.00 -0.57 0.00 0.00 43.02 39.51 1pnc s PHE 41 CO -0.03 0.18 1.52 0.34 -0.10 0.00 0.00 175.22 177.12 1pnc s ASP 42 N 0.42 6.24 0.66 1.36 -1.08 -0.20 -4.88 116.67 119.18 1pnc s ASP 42 Ca 0.37 1.02 0.42 0.00 -0.52 0.00 0.00 52.55 53.85 1pnc s ASP 42 Cb -0.19 -2.54 2.31 0.00 -1.46 0.00 0.00 42.92 41.05 1pnc s ASP 42 CO 0.20 -1.47 2.30 1.05 0.52 0.00 0.00 175.17 177.76 1pnc h GLU 43 N 11.19 0.00 -0.02 4.34 4.11 -1.94 0.11 114.58 132.36 1pnc h GLU 43 Ca -0.29 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.14 1pnc h GLU 43 Cb 1.12 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.37 1pnc h GLU 43 CO 1.06 0.00 -0.19 -0.25 0.07 0.00 0.00 179.01 179.71 1pnc n ASP 44 N -3.03 2.18 -2.50 3.06 8.00 -1.26 -4.40 116.55 118.60 1pnc n ASP 44 Ca -0.03 -1.62 -0.13 0.00 0.71 0.00 0.00 54.79 53.73 1pnc n ASP 44 Cb 0.11 0.17 0.03 0.00 -0.02 0.00 0.00 41.12 41.41 1pnc n ASP 44 CO 0.00 0.00 0.00 -1.20 -0.39 0.00 0.00 177.20 175.61 1pnc n SER 45 N 0.45 3.04 -4.14 -2.24 7.64 0.38 -5.04 113.62 113.71 1pnc n SER 45 Ca 0.13 -2.92 -0.09 0.00 1.01 0.00 0.00 58.87 57.00 1pnc n SER 45 Cb 0.48 -0.44 -0.10 0.00 -1.01 0.00 0.00 64.21 63.14 1pnc n SER 45 CO 0.00 0.00 0.00 0.27 -3.01 0.00 0.00 175.04 172.30 1pnc s ILE 46 N -4.18 0.20 -0.12 0.44 -4.36 -1.20 -1.23 121.20 110.75 1pnc s ILE 46 Ca 0.37 -1.90 -0.39 0.00 -0.26 0.00 0.00 60.65 58.48 1pnc s ILE 46 Cb 0.38 -1.92 -0.16 0.00 1.25 0.00 0.00 42.46 42.01 1pnc s ILE 46 CO -0.02 -0.60 1.57 -2.65 0.24 0.00 0.00 174.94 173.48 1pnc n PRO 47 N -0.06 1.18 -0.39 0.37 -0.02 -1.25 -4.80 135.00 130.02 1pnc n PRO 47 Ca -0.08 0.43 0.38 0.00 -2.02 0.00 0.00 63.50 62.21 1pnc n PRO 47 Cb 0.63 -2.10 0.76 0.00 -0.02 0.00 0.00 33.50 32.77 1pnc n PRO 47 CO 0.00 0.00 0.00 0.77 1.98 0.00 0.00 175.50 178.25 1pnc h SER 48 N 6.11 0.02 0.14 2.55 0.02 -1.96 -0.39 113.55 120.04 1pnc h SER 48 Ca -0.47 0.01 0.00 0.00 -0.84 0.00 0.00 61.79 60.49 1pnc h SER 48 Cb 1.32 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.87 1pnc h SER 48 CO 0.88 -0.00 -0.37 0.61 -1.14 0.00 0.00 176.83 176.81 1pnc n GLY 49 N -1.78 -0.40 3.76 -3.77 0.00 -1.26 -4.93 105.19 96.80 1pnc n GLY 49 Ca 0.29 -0.50 -0.40 0.00 0.00 0.00 0.00 46.02 45.41 1pnc n GLY 49 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1pnc s VAL 50 N -2.53 3.52 -0.58 1.61 1.01 -0.16 -4.99 120.40 118.29 1pnc s VAL 50 Ca 0.21 1.53 -0.22 0.00 0.00 0.00 0.00 61.98 63.50 1pnc s VAL 50 Cb 0.19 -3.97 0.06 0.00 0.00 0.00 0.00 36.38 32.65 1pnc s VAL 50 CO 0.56 0.36 0.84 -0.62 0.00 0.00 0.00 175.10 176.24 1pnc s ASP 51 N -0.87 6.24 0.56 3.32 -1.08 -1.26 -4.93 116.67 118.65 1pnc s ASP 51 Ca 0.44 -0.84 0.26 0.00 -0.52 0.00 0.00 52.55 51.90 1pnc s ASP 51 Cb -0.32 -2.38 1.50 0.00 -1.46 0.00 0.00 42.92 40.26 1pnc s ASP 51 CO 0.40 -1.20 2.04 0.00 0.52 0.00 0.00 175.17 176.93 1pnc h ALA 52 N 9.30 2.14 0.00 3.66 0.00 -1.94 -1.31 119.26 131.11 1pnc h ALA 52 Ca -0.28 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.59 1pnc h ALA 52 Cb 1.08 0.03 -0.00 0.00 0.00 0.00 0.00 17.79 18.89 1pnc h ALA 52 CO 1.09 -0.46 -0.15 0.66 0.00 0.00 0.00 179.25 180.39 1pnc h SER 53 N 0.00 0.00 1.24 0.00 4.64 -1.91 -1.16 113.55 116.35 1pnc h SER 53 Ca 0.16 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.48 1pnc h SER 53 Cb 0.74 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.83 1pnc h SER 53 CO -0.00 0.15 0.00 0.29 -0.87 0.00 0.00 176.83 176.39 1pnc n LYS 54 N -3.42 0.18 0.00 4.77 5.02 -0.49 -4.07 118.16 120.15 1pnc n LYS 54 Ca -0.01 0.19 0.00 0.00 -2.02 0.00 0.00 58.31 56.48 1pnc n LYS 54 Cb 0.33 -1.73 0.00 0.00 -0.02 0.00 0.00 35.03 33.60 1pnc n LYS 54 CO 0.00 0.00 0.00 0.44 -0.52 0.00 0.00 177.40 177.32 1pnc n ILE 55 N -2.06 0.00 -4.42 -0.18 -5.35 -0.93 -5.02 119.36 101.40 1pnc n ILE 55 Ca 0.05 -0.28 -0.24 0.00 -0.27 0.00 0.00 62.75 62.02 1pnc n ILE 55 Cb 0.37 1.35 -0.11 0.00 -1.74 0.00 0.00 39.64 39.52 1pnc n ILE 55 CO 0.00 0.00 0.00 -0.55 -1.76 0.00 0.00 176.55 174.24 1pnc s SER 56 N -0.12 3.30 0.48 7.28 0.15 -0.49 -4.87 113.70 119.44 1pnc s SER 56 Ca 0.00 -0.94 -0.06 0.00 0.70 0.00 0.00 55.95 55.64 1pnc s SER 56 Cb 0.00 -0.25 -0.04 0.00 -1.71 0.00 0.00 66.02 64.02 1pnc s SER 56 CO 0.00 0.04 0.80 -0.04 1.20 0.00 0.00 173.24 175.24 1pnc s MET 57 N -3.11 3.57 0.80 5.44 -1.94 -0.54 -4.83 119.30 118.70 1pnc s MET 57 Ca 0.24 0.27 -0.12 0.00 -1.71 0.00 0.00 55.69 54.37 1pnc s MET 57 Cb -0.06 -2.35 0.07 0.00 2.01 0.00 0.00 34.83 34.50 1pnc s MET 57 CO 0.11 -0.22 1.14 -1.54 -0.01 0.00 0.00 175.02 174.51 1pnc s SER 58 N -4.01 4.55 0.50 3.03 1.04 -1.26 -4.52 113.70 113.02 1pnc s SER 58 Ca 0.48 0.97 0.27 0.00 0.48 0.00 0.00 55.95 58.15 1pnc s SER 58 Cb -0.10 -1.58 1.31 0.00 0.10 0.00 0.00 66.02 65.74 1pnc s SER 58 CO 0.44 -1.90 2.00 -0.33 0.98 0.00 0.00 173.24 174.43 1pnc h GLU 59 N -1.05 0.00 0.00 4.02 5.08 -1.97 -2.85 114.58 117.81 1pnc h GLU 59 Ca -0.47 0.00 -0.25 0.00 -1.00 0.00 0.00 59.36 57.65 1pnc h GLU 59 Cb 1.30 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 30.51 1pnc h GLU 59 CO 0.64 0.15 -1.35 0.93 -1.00 0.00 0.00 179.01 178.38 1pnc h GLU 60 N 0.00 0.00 -6.93 2.33 3.07 -2.03 -3.46 114.58 107.57 1pnc h GLU 60 Ca -0.00 0.00 -0.53 0.00 -0.50 0.00 0.00 59.36 58.33 1pnc h GLU 60 Cb 0.46 0.00 0.09 0.00 -0.84 0.00 0.00 28.75 28.46 1pnc h GLU 60 CO 0.02 0.72 0.71 -0.51 -1.40 0.00 0.00 179.01 178.56 1pnc s ASP 61 N -6.38 6.46 -0.01 1.42 1.01 -1.08 -5.02 116.67 113.07 1pnc s ASP 61 Ca -0.02 2.89 -0.06 0.00 0.71 0.00 0.00 52.55 56.07 1pnc s ASP 61 Cb 0.09 -2.66 0.00 0.00 1.01 0.00 0.00 42.92 41.36 1pnc s ASP 61 CO 0.82 -0.77 0.12 -0.76 0.21 0.00 0.00 175.17 174.79 1pnc s LEU 62 N -2.06 1.58 -0.34 1.23 1.43 -1.26 -4.65 118.68 114.61 1pnc s LEU 62 Ca 0.52 -0.07 -0.17 0.00 -1.03 0.00 0.00 54.13 53.38 1pnc s LEU 62 Cb -0.43 0.56 -0.01 0.00 0.03 0.00 0.00 46.19 46.34 1pnc s LEU 62 CO 0.58 -0.26 0.45 -0.76 0.23 0.00 0.00 176.35 176.59 1pnc s LEU 63 N -0.92 4.36 0.03 1.79 1.43 0.47 -4.97 118.68 120.87 1pnc s LEU 63 Ca -0.10 -0.08 0.19 0.00 -1.03 0.00 0.00 54.13 53.11 1pnc s LEU 63 Cb -0.06 -2.49 -0.18 0.00 0.03 0.00 0.00 46.19 43.50 1pnc s LEU 63 CO 0.01 -0.41 0.67 0.59 0.23 0.00 0.00 176.35 177.44 1pnc n ASN 64 N 5.58 0.53 -4.53 2.29 5.03 -1.26 -2.21 115.26 120.69 1pnc n ASN 64 Ca -0.07 0.22 -0.27 0.00 0.87 0.00 0.00 54.58 55.33 1pnc n ASN 64 Cb 0.49 0.77 -0.10 0.00 -1.02 0.00 0.00 39.78 39.92 1pnc n ASN 64 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 1pnc s ALA 65 N -3.08 2.82 0.23 5.41 0.00 -1.26 -4.66 121.76 121.22 1pnc s ALA 65 Ca -0.05 -1.46 -0.31 0.00 0.00 0.00 0.00 51.96 50.14 1pnc s ALA 65 Cb 0.10 -0.66 -0.11 0.00 0.00 0.00 0.00 23.12 22.45 1pnc s ALA 65 CO 0.83 0.50 1.57 0.21 0.00 0.00 0.00 175.76 178.87 1pnc s LYS 66 N -2.62 4.19 0.00 0.00 2.20 -1.26 -1.52 119.74 120.73 1pnc s LYS 66 Ca 0.22 2.45 0.00 0.00 -0.36 0.00 0.00 55.97 58.28 1pnc s LYS 66 Cb -0.09 -3.09 0.00 0.00 -1.51 0.00 0.00 37.83 33.14 1pnc s LYS 66 CO 0.13 -0.59 0.00 0.41 -0.36 0.00 0.00 175.35 174.94 1pnc n GLY 67 N 2.91 1.96 3.77 5.54 0.00 -0.17 -4.98 105.19 114.23 1pnc n GLY 67 Ca 0.11 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.74 1pnc n GLY 67 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1pnc s GLU 68 N -0.53 3.91 0.21 1.61 2.12 -0.58 -4.67 118.70 120.78 1pnc s GLU 68 Ca 0.00 1.92 0.05 0.00 0.36 0.00 0.00 54.97 57.30 1pnc s GLU 68 Cb 0.00 -2.61 -0.05 0.00 0.26 0.00 0.00 34.13 31.73 1pnc s GLU 68 CO 0.00 -0.47 -0.05 0.95 -0.54 0.00 0.00 175.26 175.16 1pnc s THR 69 N -1.40 1.20 -0.17 -1.70 -4.23 -1.26 -0.60 115.64 107.48 1pnc s THR 69 Ca 0.59 -2.07 -0.00 0.00 -1.18 0.00 0.00 61.69 59.04 1pnc s THR 69 Cb -0.33 -2.20 0.04 0.00 1.34 0.00 0.00 72.50 71.36 1pnc s THR 69 CO 0.41 -0.46 -0.07 0.12 -0.54 0.00 0.00 174.62 174.07 1pnc s PHE 70 N -3.31 1.91 -0.11 3.99 5.36 -0.16 -4.99 117.98 120.68 1pnc s PHE 70 Ca 0.25 -1.20 -0.01 0.00 -0.96 0.00 0.00 56.93 55.00 1pnc s PHE 70 Cb 0.04 -1.42 -0.03 0.00 -0.34 0.00 0.00 43.02 41.28 1pnc s PHE 70 CO 0.07 -0.65 -0.05 -2.00 -1.46 0.00 0.00 175.22 171.13 1pnc s GLU 71 N 1.56 3.23 -0.14 10.12 2.12 -1.26 -0.40 118.70 133.93 1pnc s GLU 71 Ca 0.01 -0.53 -0.18 0.00 0.36 0.00 0.00 54.97 54.63 1pnc s GLU 71 Cb -0.15 -2.76 0.05 0.00 0.26 0.00 0.00 34.13 31.53 1pnc s GLU 71 CO -0.08 0.45 0.48 0.54 -0.54 0.00 0.00 175.26 176.11 1pnc s VAL 72 N -0.22 0.01 -0.08 3.70 0.11 -0.58 -5.00 120.40 118.34 1pnc s VAL 72 Ca 0.03 -0.08 0.03 0.00 -2.93 0.00 0.00 61.98 59.03 1pnc s VAL 72 Cb -0.13 -0.70 -0.02 0.00 -1.53 0.00 0.00 36.38 34.00 1pnc s VAL 72 CO 0.02 -0.04 -0.15 0.00 -3.33 0.00 0.00 175.10 171.60 1pnc s ALA 73 N -0.14 2.60 -0.12 1.54 0.00 -1.26 -1.00 121.76 123.37 1pnc s ALA 73 Ca -0.03 -0.96 -0.05 0.00 0.00 0.00 0.00 51.96 50.92 1pnc s ALA 73 Cb -0.03 -1.02 -0.04 0.00 0.00 0.00 0.00 23.12 22.03 1pnc s ALA 73 CO 0.02 0.44 0.07 -0.51 0.00 0.00 0.00 175.76 175.78 1pnc s LEU 74 N -0.31 3.93 -0.19 0.00 1.43 -1.26 -4.91 118.68 117.38 1pnc s LEU 74 Ca 0.02 0.25 -0.15 0.00 -1.03 0.00 0.00 54.13 53.23 1pnc s LEU 74 Cb -0.13 -1.94 -0.07 0.00 0.03 0.00 0.00 46.19 44.08 1pnc s LEU 74 CO 0.03 0.35 -0.32 -1.20 0.23 0.00 0.00 176.35 175.43 1pnc n SER 75 N 2.36 1.84 -4.74 2.29 7.64 -1.26 -1.04 113.62 120.71 1pnc n SER 75 Ca -0.19 0.31 -0.41 0.00 1.01 0.00 0.00 58.87 59.59 1pnc n SER 75 Cb 0.54 -0.72 -0.03 0.00 -1.01 0.00 0.00 64.21 62.99 1pnc n SER 75 CO 0.00 0.00 0.00 0.20 -3.01 0.00 0.00 175.04 172.23 1pnc s ASN 76 N -6.38 6.70 0.38 6.43 0.02 -1.26 -4.59 114.94 116.24 1pnc s ASN 76 Ca -0.30 2.60 -0.25 0.00 -1.02 0.00 0.00 52.86 53.89 1pnc s ASN 76 Cb 0.07 -2.62 -0.09 0.00 0.02 0.00 0.00 41.25 38.64 1pnc s ASN 76 CO 0.41 -0.68 1.12 -0.54 0.02 0.00 0.00 177.10 177.43 1pnc s LYS 77 N -0.10 4.16 0.00 -0.60 1.02 -1.26 -4.74 119.74 118.21 1pnc s LYS 77 Ca 0.60 1.74 0.00 0.00 0.02 0.00 0.00 55.97 58.33 1pnc s LYS 77 Cb -0.41 -2.70 0.00 0.00 -0.52 0.00 0.00 37.83 34.20 1pnc s LYS 77 CO 0.40 -0.20 0.00 0.41 -0.92 0.00 0.00 175.35 175.04 1pnc n GLY 78 N 0.62 0.92 3.79 -3.33 0.00 0.05 -4.84 105.19 102.40 1pnc n GLY 78 Ca 0.04 -2.05 -0.39 0.00 0.00 0.00 0.00 46.02 43.62 1pnc n GLY 78 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1pnc s GLU 79 N -1.11 4.25 -0.17 1.61 2.02 -1.26 -0.95 118.70 123.09 1pnc s GLU 79 Ca 0.00 0.72 -0.00 0.00 0.02 0.00 0.00 54.97 55.71 1pnc s GLU 79 Cb 0.00 -3.29 0.04 0.00 0.10 0.00 0.00 34.13 30.98 1pnc s GLU 79 CO 0.00 0.50 -0.07 0.71 0.02 0.00 0.00 175.26 176.42 1pnc s TYR 80 N -0.64 1.86 -0.08 1.61 1.51 0.97 -3.86 117.35 118.71 1pnc s TYR 80 Ca 0.30 -1.17 -0.11 0.00 -1.01 0.00 0.00 57.07 55.08 1pnc s TYR 80 Cb -0.19 -1.39 -0.05 0.00 -0.11 0.00 0.00 41.96 40.23 1pnc s TYR 80 CO 0.18 -0.64 0.27 -1.12 -1.11 0.00 0.00 175.55 173.13 1pnc s SER 81 N 1.58 6.55 0.19 2.29 0.01 -0.36 -0.51 113.70 123.45 1pnc s SER 81 Ca 0.01 0.66 -0.05 0.00 1.31 0.00 0.00 55.95 57.88 1pnc s SER 81 Cb -0.15 -2.16 -0.03 0.00 0.21 0.00 0.00 66.02 63.89 1pnc s SER 81 CO -0.08 0.32 0.22 0.72 0.41 0.00 0.00 173.24 174.83 1pnc s PHE 82 N -0.77 0.82 0.26 2.43 -0.12 -0.34 -1.04 117.98 119.23 1pnc s PHE 82 Ca 0.18 -1.12 -0.21 0.00 -0.05 0.00 0.00 56.93 55.74 1pnc s PHE 82 Cb -0.14 -0.31 0.03 0.00 -0.63 0.00 0.00 43.02 41.97 1pnc s PHE 82 CO 0.07 -0.71 0.69 1.52 -0.05 0.00 0.00 175.22 176.74 1pnc s TYR 83 N -4.08 -0.20 -0.34 3.49 1.13 0.03 -0.83 117.35 116.54 1pnc s TYR 83 Ca 0.30 -0.22 -0.12 0.00 -1.41 0.00 0.00 57.07 55.62 1pnc s TYR 83 Cb 0.05 0.66 -0.01 0.00 -1.10 0.00 0.00 41.96 41.55 1pnc s TYR 83 CO 0.08 -1.17 0.23 0.00 -2.51 0.00 0.00 175.55 172.18 1pnc h SER 85 N 8.48 -1.46 0.40 0.00 0.87 -1.88 -0.41 113.55 119.54 1pnc h SER 85 Ca -0.31 0.18 0.00 0.00 -1.23 0.00 0.00 61.79 60.43 1pnc h SER 85 Cb 1.15 0.58 0.00 0.00 -0.44 0.00 0.00 62.40 63.69 1pnc h SER 85 CO 0.64 -0.46 0.00 1.55 -0.53 0.00 0.00 176.83 178.03 1pnc h PRO 86 N -0.55 0.00 0.00 2.24 0.13 -1.94 -3.11 132.00 128.77 1pnc h PRO 86 Ca 0.05 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.18 1pnc h PRO 86 Cb 0.66 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.79 1pnc h PRO 86 CO -0.40 0.00 -0.03 0.72 -0.23 0.00 0.00 178.00 178.07 1pnc n HIS 87 N -2.52 0.00 0.07 1.56 8.25 -0.89 -4.81 115.22 116.88 1pnc n HIS 87 Ca -0.00 -0.67 -0.11 0.00 -0.26 0.00 0.00 57.72 56.67 1pnc n HIS 87 Cb 0.15 -0.09 -0.05 0.00 1.12 0.00 0.00 29.99 31.11 1pnc n HIS 87 CO 0.00 0.00 0.00 0.37 0.64 0.00 0.00 176.34 177.35 1pnc h GLN 88 N 0.00 -0.28 -0.76 -0.41 4.15 -1.02 -1.52 115.11 115.26 1pnc h GLN 88 Ca 0.00 0.02 0.06 0.00 0.77 0.00 0.00 58.65 59.50 1pnc h GLN 88 Cb 0.81 0.06 -0.05 0.00 0.21 0.00 0.00 27.48 28.52 1pnc h GLN 88 CO 0.00 -0.19 0.50 0.78 -1.93 0.00 0.00 178.83 177.99 1pnc h GLY 89 N -0.29 1.04 2.00 2.39 0.00 -1.87 0.34 103.07 106.67 1pnc h GLY 89 Ca 0.04 -0.33 0.00 0.00 0.00 0.00 0.00 47.33 47.04 1pnc h GLY 89 CO -0.14 0.25 0.00 0.00 0.00 0.00 0.00 176.54 176.65 1pnc h ALA 90 N 1.58 1.00 0.00 3.60 0.00 -1.74 -3.45 119.26 120.24 1pnc h ALA 90 Ca 0.33 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.24 1pnc h ALA 90 Cb 0.22 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.01 1pnc h ALA 90 CO -0.11 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.55 1pnc n GLY 91 N -0.38 1.35 3.50 0.00 0.00 0.11 -4.96 105.19 104.81 1pnc n GLY 91 Ca -0.00 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.58 1pnc n GLY 91 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 1pnc s MET 92 N -0.23 3.98 0.14 1.61 -2.45 -0.63 -4.85 119.30 116.87 1pnc s MET 92 Ca 0.00 -2.24 -0.01 0.00 -1.25 0.00 0.00 55.69 52.20 1pnc s MET 92 Cb 0.00 -5.22 -0.04 0.00 1.25 0.00 0.00 34.83 30.82 1pnc s MET 92 CO 0.00 -1.95 0.04 0.14 1.05 0.00 0.00 175.02 174.31 1pnc s VAL 93 N 2.71 0.20 0.36 10.11 -7.23 -1.26 -1.14 120.40 124.15 1pnc s VAL 93 Ca 0.45 -1.92 -0.16 0.00 -1.81 0.00 0.00 61.98 58.54 1pnc s VAL 93 Cb -0.01 -2.04 0.06 0.00 0.56 0.00 0.00 36.38 34.95 1pnc s VAL 93 CO 0.01 -0.48 0.84 -0.83 -0.31 0.00 0.00 175.10 174.32 1pnc s GLY 94 N -3.07 0.36 -0.18 2.32 0.00 -0.01 -4.62 107.32 102.13 1pnc s GLY 94 Ca 0.24 -0.72 -0.08 0.00 0.00 0.00 0.00 44.72 44.16 1pnc s GLY 94 CO 0.02 0.15 0.40 1.25 0.00 0.00 0.00 173.10 174.92 1pnc s LYS 95 N -2.17 0.35 -0.08 2.90 2.20 -0.06 -1.20 119.74 121.68 1pnc s LYS 95 Ca 0.17 0.87 0.03 0.00 -0.36 0.00 0.00 55.97 56.68 1pnc s LYS 95 Cb -0.05 0.10 -0.02 0.00 -1.51 0.00 0.00 37.83 36.35 1pnc s LYS 95 CO 0.11 -0.20 -0.15 0.54 -0.36 0.00 0.00 175.35 175.29 1pnc s VAL 96 N 1.90 2.95 -0.17 4.02 0.11 0.33 -2.58 120.40 126.95 1pnc s VAL 96 Ca -0.06 -0.74 -0.03 0.00 -2.93 0.00 0.00 61.98 58.22 1pnc s VAL 96 Cb -0.10 -2.17 -0.02 0.00 -1.53 0.00 0.00 36.38 32.56 1pnc s VAL 96 CO -0.12 0.57 -0.06 -0.89 -3.33 0.00 0.00 175.10 171.27 1pnc s THR 97 N -0.33 3.55 -0.33 5.04 2.01 -0.36 -0.02 115.64 125.20 1pnc s THR 97 Ca 0.03 -0.46 -0.12 0.00 0.31 0.00 0.00 61.69 61.45 1pnc s THR 97 Cb -0.13 -2.57 -0.02 0.00 0.01 0.00 0.00 72.50 69.80 1pnc s THR 97 CO 0.02 0.47 0.22 -0.69 -0.69 0.00 0.00 174.62 173.95 1pnc s VAL 98 N 0.76 5.11 0.00 3.82 1.01 -0.13 -0.79 120.40 130.18 1pnc s VAL 98 Ca -0.02 -0.25 0.00 0.00 0.00 0.00 0.00 61.98 61.70 1pnc s VAL 98 Cb -0.15 -3.61 0.00 0.00 0.00 0.00 0.00 36.38 32.62 1pnc s VAL 98 CO 0.02 0.02 0.23 -0.46 0.00 0.00 0.00 175.10 174.91