#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 4pcy s ASP 2 N 0.00 5.12 -0.07 9.51 -0.00 -1.26 0.12 116.67 130.08 4pcy s ASP 2 Ca 0.00 0.07 0.00 0.00 -0.00 0.00 0.00 52.55 52.63 4pcy s ASP 2 Cb 0.00 -1.39 0.02 0.00 -0.00 0.00 0.00 42.92 41.56 4pcy s ASP 2 CO 0.00 0.35 -0.05 -0.69 -0.00 0.00 0.00 175.17 174.77 4pcy s VAL 3 N -0.94 0.71 0.11 -1.27 1.01 -0.37 -4.49 120.40 115.17 4pcy s VAL 3 Ca 0.15 -0.15 -0.27 0.00 0.00 0.00 0.00 61.98 61.71 4pcy s VAL 3 Cb -0.11 -0.75 -0.07 0.00 0.00 0.00 0.00 36.38 35.45 4pcy s VAL 3 CO 0.05 0.29 0.84 -0.76 0.00 0.00 0.00 175.10 175.51 4pcy s LEU 4 N 1.39 4.52 -0.54 3.92 1.43 0.16 -0.32 118.68 129.24 4pcy s LEU 4 Ca -0.03 1.64 -0.20 0.00 -1.03 0.00 0.00 54.13 54.51 4pcy s LEU 4 Cb -0.13 -3.38 0.06 0.00 0.03 0.00 0.00 46.19 42.77 4pcy s LEU 4 CO -0.03 0.06 0.72 -0.76 0.23 0.00 0.00 176.35 176.56 4pcy s LEU 5 N -0.42 4.83 0.00 1.79 1.43 0.78 -1.58 118.68 125.51 4pcy s LEU 5 Ca 0.40 -0.89 0.00 0.00 -1.03 0.00 0.00 54.13 52.62 4pcy s LEU 5 Cb -0.22 -2.49 0.00 0.00 0.03 0.00 0.00 46.19 43.50 4pcy s LEU 5 CO 0.26 -1.02 0.00 0.61 0.23 0.00 0.00 176.35 176.43 4pcy n GLY 6 N 5.19 0.72 3.87 -3.19 0.00 -0.24 -0.46 105.19 111.08 4pcy n GLY 6 Ca -0.05 -1.35 -0.30 0.00 0.00 0.00 0.00 46.02 44.32 4pcy n GLY 6 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 4pcy s ALA 7 N -0.49 2.89 -1.23 4.61 0.00 0.45 -4.09 121.76 123.90 4pcy s ALA 7 Ca 0.00 -0.26 0.11 0.00 0.00 0.00 0.00 51.96 51.81 4pcy s ALA 7 Cb 0.00 -3.05 0.51 0.00 0.00 0.00 0.00 23.12 20.58 4pcy s ALA 7 CO 0.00 -1.08 1.29 -0.25 0.00 0.00 0.00 175.76 175.72 4pcy n ASP 8 N -2.98 0.00 -1.16 0.00 8.00 -1.26 -0.40 116.55 118.75 4pcy n ASP 8 Ca 0.07 0.30 0.08 0.00 0.71 0.00 0.00 54.79 55.95 4pcy n ASP 8 Cb 0.56 -0.39 0.28 0.00 -0.02 0.00 0.00 41.12 41.55 4pcy n ASP 8 CO 0.00 0.00 0.00 -0.90 -0.39 0.00 0.00 177.20 175.91 4pcy n ASP 9 N -1.39 3.96 -0.03 -2.24 5.75 -1.26 -4.96 116.55 116.39 4pcy n ASP 9 Ca 0.04 -2.34 -0.00 0.00 -0.01 0.00 0.00 54.79 52.48 4pcy n ASP 9 Cb 0.10 -0.46 -0.00 0.00 -1.03 0.00 0.00 41.12 39.74 4pcy n ASP 9 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 4pcy n GLY 10 N 0.75 0.43 3.76 6.12 0.00 0.47 -5.04 105.19 111.69 4pcy n GLY 10 Ca 0.21 -0.08 -0.37 0.00 0.00 0.00 0.00 46.02 45.77 4pcy n GLY 10 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 4pcy s SER 11 N -2.08 5.78 -1.25 1.61 0.01 -1.24 -4.73 113.70 111.79 4pcy s SER 11 Ca 0.00 2.48 -0.16 0.00 1.31 0.00 0.00 55.95 59.58 4pcy s SER 11 Cb 0.00 -2.61 0.12 0.00 0.21 0.00 0.00 66.02 63.74 4pcy s SER 11 CO 0.00 -1.20 1.58 -0.76 0.41 0.00 0.00 173.24 173.27 4pcy s LEU 12 N -3.27 4.49 0.03 2.44 1.43 -1.26 -0.41 118.68 122.11 4pcy s LEU 12 Ca 0.67 -2.74 -0.05 0.00 -1.03 0.00 0.00 54.13 50.98 4pcy s LEU 12 Cb -0.33 -2.48 -0.01 0.00 0.03 0.00 0.00 46.19 43.39 4pcy s LEU 12 CO 0.39 -0.94 0.08 0.00 0.23 0.00 0.00 176.35 176.11 4pcy s ALA 13 N 2.81 -0.07 0.04 4.21 0.00 -1.26 -3.77 121.76 123.72 4pcy s ALA 13 Ca 0.48 -0.50 -0.30 0.00 0.00 0.00 0.00 51.96 51.64 4pcy s ALA 13 Cb 0.00 0.21 -0.04 0.00 0.00 0.00 0.00 23.12 23.29 4pcy s ALA 13 CO 0.04 -0.27 0.98 -0.06 0.00 0.00 0.00 175.76 176.44 4pcy s PHE 14 N -2.23 3.71 -0.24 0.00 0.08 -1.26 -1.08 117.98 116.95 4pcy s PHE 14 Ca -0.08 1.73 0.02 0.00 0.12 0.00 0.00 56.93 58.72 4pcy s PHE 14 Cb -0.03 -3.10 0.06 0.00 -0.57 0.00 0.00 43.02 39.37 4pcy s PHE 14 CO -0.03 0.04 -0.09 0.08 -0.10 0.00 0.00 175.22 175.12 4pcy s VAL 15 N 0.64 1.89 0.82 -0.44 1.01 -0.61 -2.66 120.40 121.04 4pcy s VAL 15 Ca 0.50 -1.42 -0.12 0.00 0.00 0.00 0.00 61.98 60.94 4pcy s VAL 15 Cb -0.22 -2.05 0.08 0.00 0.00 0.00 0.00 36.38 34.19 4pcy s VAL 15 CO 0.29 -0.04 1.10 -2.16 0.00 0.00 0.00 175.10 174.29 4pcy s PRO 16 N 1.24 1.90 -0.01 2.72 0.04 -1.26 0.36 135.00 139.98 4pcy s PRO 16 Ca -0.07 0.63 0.13 0.00 0.04 0.00 0.00 61.00 61.73 4pcy s PRO 16 Cb -0.19 -1.90 -0.18 0.00 0.04 0.00 0.00 34.50 32.27 4pcy s PRO 16 CO -0.06 -1.75 0.38 -1.13 0.04 0.00 0.00 177.00 174.49 4pcy n SER 17 N -3.52 1.47 -3.75 6.66 3.41 -1.09 -4.82 113.62 111.99 4pcy n SER 17 Ca 0.07 -0.28 -0.19 0.00 -0.26 0.00 0.00 58.87 58.20 4pcy n SER 17 Cb 0.56 1.40 -0.17 0.00 -0.26 0.00 0.00 64.21 65.74 4pcy n SER 17 CO 0.00 0.00 0.00 -1.61 -0.16 0.00 0.00 175.04 173.27 4pcy s GLU 18 N -2.68 0.18 0.11 4.33 2.02 -1.26 -0.25 118.70 121.15 4pcy s GLU 18 Ca -0.01 0.21 -0.25 0.00 0.02 0.00 0.00 54.97 54.94 4pcy s GLU 18 Cb 0.09 -0.57 0.08 0.00 0.10 0.00 0.00 34.13 33.83 4pcy s GLU 18 CO 0.55 -0.25 0.76 -0.59 0.02 0.00 0.00 175.26 175.75 4pcy s PHE 19 N 1.66 -0.38 0.11 1.61 -0.12 -1.13 -5.02 117.98 114.71 4pcy s PHE 19 Ca -0.01 0.16 0.09 0.00 -0.05 0.00 0.00 56.93 57.12 4pcy s PHE 19 Cb -0.13 0.58 -0.04 0.00 -0.63 0.00 0.00 43.02 42.81 4pcy s PHE 19 CO -0.03 -0.78 -0.23 -1.12 -0.05 0.00 0.00 175.22 173.01 4pcy s SER 20 N -2.70 2.82 0.17 1.98 0.01 -1.26 -2.48 113.70 112.25 4pcy s SER 20 Ca 0.05 -0.70 -0.00 0.00 1.31 0.00 0.00 55.95 56.60 4pcy s SER 20 Cb -0.02 -0.17 -0.04 0.00 0.21 0.00 0.00 66.02 66.00 4pcy s SER 20 CO -0.07 0.11 0.07 0.27 0.41 0.00 0.00 173.24 174.02 4pcy s ILE 21 N -1.11 0.25 0.34 1.44 -4.36 -0.49 -4.97 121.20 112.30 4pcy s ILE 21 Ca 0.09 -1.96 0.01 0.00 -0.26 0.00 0.00 60.65 58.54 4pcy s ILE 21 Cb -0.10 -2.24 -0.03 0.00 1.25 0.00 0.00 42.46 41.34 4pcy s ILE 21 CO 0.05 -0.30 0.52 -0.44 0.24 0.00 0.00 174.94 175.01 4pcy s SER 22 N -3.13 6.27 0.36 4.36 0.01 -1.26 -2.07 113.70 118.23 4pcy s SER 22 Ca 0.29 0.37 -0.28 0.00 1.31 0.00 0.00 55.95 57.64 4pcy s SER 22 Cb 0.07 -1.96 -0.11 0.00 0.21 0.00 0.00 66.02 64.22 4pcy s SER 22 CO 0.06 -0.28 1.47 -2.65 0.41 0.00 0.00 173.24 172.24 4pcy n PRO 23 N -1.74 2.57 -0.84 12.44 -0.02 -1.26 -2.34 135.00 143.81 4pcy n PRO 23 Ca -0.05 0.90 0.00 0.00 -2.02 0.00 0.00 63.50 62.33 4pcy n PRO 23 Cb 0.56 -2.62 0.00 0.00 -0.02 0.00 0.00 33.50 31.43 4pcy n PRO 23 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 4pcy n GLY 24 N 0.76 0.57 3.75 -1.23 0.00 0.12 -4.97 105.19 104.18 4pcy n GLY 24 Ca 0.03 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.64 4pcy n GLY 24 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 4pcy s GLU 25 N -0.45 4.26 0.07 1.61 2.12 -0.99 -4.83 118.70 120.50 4pcy s GLU 25 Ca 0.00 2.32 -0.11 0.00 0.36 0.00 0.00 54.97 57.54 4pcy s GLU 25 Cb 0.00 -3.10 -0.06 0.00 0.26 0.00 0.00 34.13 31.23 4pcy s GLU 25 CO 0.00 -0.43 0.42 0.21 -0.54 0.00 0.00 175.26 174.92 4pcy s LYS 26 N -0.47 3.82 -0.17 4.30 2.20 -1.26 -3.74 119.74 124.41 4pcy s LYS 26 Ca 0.59 0.26 -0.04 0.00 -0.36 0.00 0.00 55.97 56.43 4pcy s LYS 26 Cb -0.42 -3.04 -0.02 0.00 -1.51 0.00 0.00 37.83 32.84 4pcy s LYS 26 CO 0.44 0.58 -0.04 0.42 -0.36 0.00 0.00 175.35 176.39 4pcy s ILE 27 N -1.33 3.73 -0.29 5.43 1.01 0.13 -0.58 121.20 129.30 4pcy s ILE 27 Ca 0.31 -0.41 -0.06 0.00 0.00 0.00 0.00 60.65 60.50 4pcy s ILE 27 Cb -0.15 -2.65 0.01 0.00 0.01 0.00 0.00 42.46 39.69 4pcy s ILE 27 CO 0.17 0.47 0.06 -0.69 0.00 0.00 0.00 174.94 174.95 4pcy s VAL 28 N 0.65 3.84 -0.25 2.92 1.01 0.12 -1.29 120.40 127.40 4pcy s VAL 28 Ca -0.03 -0.71 -0.19 0.00 0.00 0.00 0.00 61.98 61.05 4pcy s VAL 28 Cb -0.14 -2.97 -0.02 0.00 0.00 0.00 0.00 36.38 33.24 4pcy s VAL 28 CO 0.02 0.11 0.57 -0.36 0.00 0.00 0.00 175.10 175.44 4pcy s PHE 29 N 1.48 3.29 -0.09 5.22 0.40 0.63 -1.24 117.98 127.68 4pcy s PHE 29 Ca 0.02 0.74 0.04 0.00 -0.60 0.00 0.00 56.93 57.13 4pcy s PHE 29 Cb -0.17 -2.77 0.00 0.00 0.51 0.00 0.00 43.02 40.60 4pcy s PHE 29 CO 0.02 -0.27 -0.21 -1.59 0.70 0.00 0.00 175.22 173.86 4pcy s LYS 30 N 2.27 2.72 -0.12 0.44 -2.85 0.57 -0.99 119.74 121.78 4pcy s LYS 30 Ca 0.24 -0.77 -0.30 0.00 -1.00 0.00 0.00 55.97 54.14 4pcy s LYS 30 Cb -0.16 -2.09 -0.08 0.00 -2.06 0.00 0.00 37.83 33.45 4pcy s LYS 30 CO 0.09 0.15 2.10 -1.71 0.10 0.00 0.00 175.35 176.07 4pcy n ASN 31 N 3.58 3.55 -0.00 0.03 5.15 -0.07 -0.16 115.26 127.33 4pcy n ASN 31 Ca -0.20 0.56 -0.04 0.00 -0.60 0.00 0.00 54.58 54.30 4pcy n ASN 31 Cb 0.53 -1.51 -0.01 0.00 -0.53 0.00 0.00 39.78 38.26 4pcy n ASN 31 CO 0.00 0.00 0.00 -3.20 1.40 0.00 0.00 177.26 175.46 4pcy n ASN 32 N 9.51 1.00 -3.67 1.20 5.15 0.39 -0.81 115.26 128.02 4pcy n ASN 32 Ca 0.26 0.15 -0.15 0.00 -0.60 0.00 0.00 54.58 54.24 4pcy n ASN 32 Cb 0.40 -0.35 -0.08 0.00 -0.53 0.00 0.00 39.78 39.22 4pcy n ASN 32 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 4pcy s ALA 33 N -2.19 -1.22 -0.88 5.20 0.00 -0.21 -4.85 121.76 117.61 4pcy s ALA 33 Ca -0.08 0.99 0.00 0.00 0.00 0.00 0.00 51.96 52.86 4pcy s ALA 33 Cb 0.02 -0.27 0.00 0.00 0.00 0.00 0.00 23.12 22.87 4pcy s ALA 33 CO 0.11 -0.28 0.00 0.41 0.00 0.00 0.00 175.76 176.00 4pcy n GLY 34 N 1.73 0.65 3.78 0.00 0.00 -1.26 -3.67 105.19 106.41 4pcy n GLY 34 Ca -0.18 -0.58 -0.29 0.00 0.00 0.00 0.00 46.02 44.97 4pcy n GLY 34 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 4pcy s PHE 35 N -2.38 2.50 0.60 1.61 -0.12 -1.26 -4.77 117.98 114.15 4pcy s PHE 35 Ca 0.00 0.87 -0.16 0.00 -0.05 0.00 0.00 56.93 57.59 4pcy s PHE 35 Cb 0.00 -3.37 -0.03 0.00 -0.63 0.00 0.00 43.02 38.98 4pcy s PHE 35 CO 0.00 -2.38 1.07 -2.14 -0.05 0.00 0.00 175.22 171.73 4pcy s PRO 36 N -5.26 3.24 0.16 1.99 0.02 -1.26 -5.05 135.00 128.84 4pcy s PRO 36 Ca 0.64 1.29 0.02 0.00 0.02 0.00 0.00 61.00 62.97 4pcy s PRO 36 Cb -0.15 -2.02 -0.05 0.00 0.02 0.00 0.00 34.50 32.31 4pcy s PRO 36 CO 0.54 -0.88 -0.02 -1.01 -0.33 0.00 0.00 177.00 175.29 4pcy s HIS 37 N -2.33 1.19 0.19 6.54 3.76 -0.52 -4.94 115.29 119.18 4pcy s HIS 37 Ca 0.65 -0.96 0.02 0.00 -0.15 0.00 0.00 55.06 54.63 4pcy s HIS 37 Cb -0.18 -0.67 -0.01 0.00 1.11 0.00 0.00 32.58 32.83 4pcy s HIS 37 CO 0.36 -0.15 0.20 0.27 -0.85 0.00 0.00 174.74 174.57 4pcy n ASN 38 N -0.22 -0.53 -3.76 1.40 0.23 -1.26 -1.29 115.26 109.83 4pcy n ASN 38 Ca -0.08 -2.16 -0.27 0.00 -0.53 0.00 0.00 54.58 51.54 4pcy n ASN 38 Cb 0.62 1.11 -0.17 0.00 -2.08 0.00 0.00 39.78 39.27 4pcy n ASN 38 CO 0.00 0.00 0.00 -0.63 -0.93 0.00 0.00 177.26 175.70 4pcy s ILE 39 N -2.71 0.57 -0.08 1.53 1.09 -1.26 -4.10 121.20 116.24 4pcy s ILE 39 Ca 0.20 -0.47 0.04 0.00 -1.10 0.00 0.00 60.65 59.32 4pcy s ILE 39 Cb 0.00 -0.99 -0.00 0.00 -1.06 0.00 0.00 42.46 40.41 4pcy s ILE 39 CO 0.14 -0.11 -0.22 -0.69 -0.10 0.00 0.00 174.94 173.97 4pcy s VAL 40 N 1.85 1.86 0.02 2.92 1.01 -0.11 -1.13 120.40 126.81 4pcy s VAL 40 Ca 0.00 -0.92 -0.20 0.00 0.00 0.00 0.00 61.98 60.86 4pcy s VAL 40 Cb -0.16 -1.60 -0.06 0.00 0.00 0.00 0.00 36.38 34.56 4pcy s VAL 40 CO -0.07 0.52 0.57 -0.36 0.00 0.00 0.00 175.10 175.76 4pcy s PHE 41 N 0.22 3.72 -0.33 5.22 0.08 -1.26 -0.64 117.98 124.99 4pcy s PHE 41 Ca -0.13 1.21 -0.29 0.00 0.12 0.00 0.00 56.93 57.84 4pcy s PHE 41 Cb -0.16 -2.56 -0.00 0.00 -0.57 0.00 0.00 43.02 39.73 4pcy s PHE 41 CO 0.06 0.44 1.48 0.34 -0.10 0.00 0.00 175.22 177.44 4pcy s ASP 42 N -0.50 6.38 0.52 1.36 -1.08 -0.62 -4.90 116.67 117.82 4pcy s ASP 42 Ca 0.30 1.17 0.24 0.00 -0.52 0.00 0.00 52.55 53.73 4pcy s ASP 42 Cb -0.18 -2.54 1.41 0.00 -1.46 0.00 0.00 42.92 40.15 4pcy s ASP 42 CO 0.17 -1.34 2.10 1.05 0.52 0.00 0.00 175.17 177.68 4pcy h GLU 43 N 10.62 0.00 -0.01 4.34 4.11 -1.96 0.15 114.58 131.83 4pcy h GLU 43 Ca -0.29 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.14 4pcy h GLU 43 Cb 1.12 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.37 4pcy h GLU 43 CO 1.05 0.10 -0.01 -0.25 0.07 0.00 0.00 179.01 179.96 4pcy n ASP 44 N -3.94 1.31 -2.60 3.06 10.43 -1.26 -4.28 116.55 119.27 4pcy n ASP 44 Ca -0.02 -1.41 -0.08 0.00 2.57 0.00 0.00 54.79 55.85 4pcy n ASP 44 Cb 0.19 0.00 0.04 0.00 1.84 0.00 0.00 41.12 43.19 4pcy n ASP 44 CO 0.00 0.00 0.00 -1.20 -1.07 0.00 0.00 177.20 174.93 4pcy n SER 45 N 0.00 2.52 -4.33 -2.24 7.64 0.51 -5.06 113.62 112.66 4pcy n SER 45 Ca 0.19 -2.60 -0.17 0.00 1.01 0.00 0.00 58.87 57.30 4pcy n SER 45 Cb 0.33 -0.45 -0.10 0.00 -1.01 0.00 0.00 64.21 62.98 4pcy n SER 45 CO 0.00 0.00 0.00 0.27 -3.01 0.00 0.00 175.04 172.30 4pcy s ILE 46 N -4.01 0.67 0.47 0.44 -4.36 -1.18 -0.71 121.20 112.51 4pcy s ILE 46 Ca 0.34 -2.00 -0.24 0.00 -0.26 0.00 0.00 60.65 58.48 4pcy s ILE 46 Cb 0.36 -2.64 -0.07 0.00 1.25 0.00 0.00 42.46 41.36 4pcy s ILE 46 CO -0.02 -0.03 1.38 -2.84 0.24 0.00 0.00 174.94 173.67 4pcy s PRO 47 N -4.00 3.60 0.32 0.37 0.02 -1.25 -4.90 135.00 129.15 4pcy s PRO 47 Ca 0.37 2.30 -0.29 0.00 0.02 0.00 0.00 61.00 63.40 4pcy s PRO 47 Cb 0.08 -2.56 -0.11 0.00 0.02 0.00 0.00 34.50 31.93 4pcy s PRO 47 CO 0.13 -0.85 1.54 -1.12 -0.33 0.00 0.00 177.00 176.38 4pcy s SER 48 N -0.69 6.40 0.00 2.53 0.01 -1.26 -1.89 113.70 118.79 4pcy s SER 48 Ca 0.63 2.95 0.00 0.00 1.31 0.00 0.00 55.95 60.84 4pcy s SER 48 Cb -0.41 -2.65 0.00 0.00 0.21 0.00 0.00 66.02 63.17 4pcy s SER 48 CO 0.52 -0.87 0.00 0.61 0.41 0.00 0.00 173.24 173.91 4pcy n GLY 49 N 1.58 0.82 3.73 3.44 0.00 -1.26 -5.03 105.19 108.47 4pcy n GLY 49 Ca 0.05 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.66 4pcy n GLY 49 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 4pcy s VAL 50 N -3.42 4.53 -0.54 1.61 1.01 -0.79 -5.03 120.40 117.76 4pcy s VAL 50 Ca 0.00 2.07 -0.28 0.00 0.00 0.00 0.00 61.98 63.77 4pcy s VAL 50 Cb 0.00 -4.32 0.03 0.00 0.00 0.00 0.00 36.38 32.08 4pcy s VAL 50 CO 0.00 0.31 1.23 -0.62 0.00 0.00 0.00 175.10 176.02 4pcy s ASP 51 N 0.07 6.44 0.41 3.32 3.68 -1.26 -4.95 116.67 124.38 4pcy s ASP 51 Ca 0.47 0.28 0.07 0.00 2.13 0.00 0.00 52.55 55.50 4pcy s ASP 51 Cb -0.23 -2.55 0.87 0.00 -1.45 0.00 0.00 42.92 39.56 4pcy s ASP 51 CO 0.30 -1.46 2.06 0.00 0.13 0.00 0.00 175.17 176.20 4pcy h ALA 52 N 9.79 1.71 0.00 3.66 0.00 -1.94 -2.76 119.26 129.72 4pcy h ALA 52 Ca -0.25 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.60 4pcy h ALA 52 Cb 1.07 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 18.69 4pcy h ALA 52 CO 1.16 0.27 -0.12 0.66 0.00 0.00 0.00 179.25 181.22 4pcy h SER 53 N 0.53 0.00 1.10 0.00 4.64 -1.92 -1.02 113.55 116.87 4pcy h SER 53 Ca 0.14 0.00 -0.17 0.00 -0.47 0.00 0.00 61.79 61.29 4pcy h SER 53 Cb -0.05 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.02 4pcy h SER 53 CO -0.03 0.12 -0.80 0.11 -0.87 0.00 0.00 176.83 175.36 4pcy h LYS 54 N 0.00 0.00 -0.01 4.77 1.57 -1.92 -3.34 116.57 117.64 4pcy h LYS 54 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 4pcy h LYS 54 Cb 0.23 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.54 4pcy h LYS 54 CO 0.02 0.80 -0.13 0.44 -0.57 0.00 0.00 179.45 180.01 4pcy n ILE 55 N -3.36 0.00 -4.59 1.86 -5.35 -0.56 -5.05 119.36 102.31 4pcy n ILE 55 Ca 0.00 -0.43 -0.27 0.00 -0.27 0.00 0.00 62.75 61.78 4pcy n ILE 55 Cb 0.84 1.17 -0.11 0.00 -1.74 0.00 0.00 39.64 39.80 4pcy n ILE 55 CO 0.00 0.00 0.00 -0.44 -1.76 0.00 0.00 176.55 174.35 4pcy s SER 56 N -1.23 3.73 0.71 7.28 0.01 -0.50 -4.86 113.70 118.85 4pcy s SER 56 Ca 0.11 -1.33 -0.11 0.00 1.31 0.00 0.00 55.95 55.93 4pcy s SER 56 Cb 0.09 -0.36 0.02 0.00 0.21 0.00 0.00 66.02 65.97 4pcy s SER 56 CO 0.22 -0.41 1.07 -0.04 0.41 0.00 0.00 173.24 174.49 4pcy s MET 57 N -3.70 2.79 0.58 12.44 -1.94 -0.29 -4.88 119.30 124.30 4pcy s MET 57 Ca 0.34 0.93 -0.19 0.00 -1.71 0.00 0.00 55.69 55.07 4pcy s MET 57 Cb 0.08 -1.98 -0.04 0.00 2.01 0.00 0.00 34.83 34.90 4pcy s MET 57 CO 0.17 -1.20 1.17 0.45 -0.01 0.00 0.00 175.02 175.61 4pcy s SER 58 N -3.78 5.39 0.38 3.03 0.15 -1.26 -4.68 113.70 112.94 4pcy s SER 58 Ca 0.59 2.27 0.10 0.00 0.70 0.00 0.00 55.95 59.61 4pcy s SER 58 Cb -0.14 -2.59 0.87 0.00 -1.71 0.00 0.00 66.02 62.45 4pcy s SER 58 CO 0.55 -1.45 1.93 1.05 1.20 0.00 0.00 173.24 176.52 4pcy h GLU 59 N 0.95 0.60 -0.00 5.44 4.11 -1.97 -1.89 114.58 121.81 4pcy h GLU 59 Ca -0.50 -0.04 0.00 0.00 0.07 0.00 0.00 59.36 58.89 4pcy h GLU 59 Cb 1.28 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 30.39 4pcy h GLU 59 CO 0.56 0.39 -0.07 0.39 0.07 0.00 0.00 179.01 180.35 4pcy n GLU 60 N -4.50 0.60 -3.52 1.06 4.71 -1.26 -4.83 120.64 112.90 4pcy n GLU 60 Ca 0.13 -0.13 -0.34 0.00 -0.01 0.00 0.00 57.16 56.81 4pcy n GLU 60 Cb 0.37 -1.50 -0.05 0.00 -1.01 0.00 0.00 31.44 29.25 4pcy n GLU 60 CO 0.00 0.00 0.00 -0.51 0.09 0.00 0.00 177.13 176.71 4pcy s ASP 61 N -2.49 6.65 0.02 1.62 1.01 -0.71 -5.10 116.67 117.67 4pcy s ASP 61 Ca 0.29 0.84 0.03 0.00 0.71 0.00 0.00 52.55 54.43 4pcy s ASP 61 Cb 0.20 -2.19 -0.02 0.00 1.01 0.00 0.00 42.92 41.92 4pcy s ASP 61 CO 0.47 0.09 -0.10 -0.76 0.21 0.00 0.00 175.17 175.07 4pcy s LEU 62 N -2.22 2.12 -0.31 1.23 1.43 -1.26 -4.66 118.68 115.01 4pcy s LEU 62 Ca 0.38 -0.34 -0.17 0.00 -1.03 0.00 0.00 54.13 52.98 4pcy s LEU 62 Cb -0.13 -0.45 -0.02 0.00 0.03 0.00 0.00 46.19 45.62 4pcy s LEU 62 CO 0.20 0.02 0.45 -0.76 0.23 0.00 0.00 176.35 176.49 4pcy s LEU 63 N -0.79 4.21 0.00 1.79 1.43 -0.42 -4.96 118.68 119.95 4pcy s LEU 63 Ca 0.00 0.13 0.01 0.00 -1.03 0.00 0.00 54.13 53.24 4pcy s LEU 63 Cb -0.06 -2.51 0.02 0.00 0.03 0.00 0.00 46.19 43.67 4pcy s LEU 63 CO 0.00 -0.33 1.02 -0.46 0.23 0.00 0.00 176.35 176.81 4pcy n ASN 64 N 5.52 2.06 -4.28 2.29 2.04 -1.26 -1.44 115.26 120.20 4pcy n ASN 64 Ca -0.06 -2.00 -0.26 0.00 -0.44 0.00 0.00 54.58 51.82 4pcy n ASN 64 Cb 0.50 -0.01 -0.14 0.00 -2.53 0.00 0.00 39.78 37.59 4pcy n ASN 64 CO 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 177.26 176.82 4pcy s ALA 65 N -1.00 1.88 -0.03 -2.53 0.00 -1.26 -4.68 121.76 114.13 4pcy s ALA 65 Ca 0.01 -1.16 -0.39 0.00 0.00 0.00 0.00 51.96 50.43 4pcy s ALA 65 Cb 0.01 -0.34 -0.18 0.00 0.00 0.00 0.00 23.12 22.61 4pcy s ALA 65 CO 0.01 0.41 1.34 1.17 0.00 0.00 0.00 175.76 178.70 4pcy n LYS 66 N 1.60 0.74 -0.84 0.00 4.81 -1.26 -2.18 118.16 121.03 4pcy n LYS 66 Ca -0.18 0.27 0.00 0.00 -0.87 0.00 0.00 58.31 57.53 4pcy n LYS 66 Cb 0.53 -1.87 0.00 0.00 0.02 0.00 0.00 35.03 33.72 4pcy n LYS 66 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 4pcy n GLY 67 N 2.59 1.14 3.73 3.14 0.00 0.01 -5.00 105.19 110.79 4pcy n GLY 67 Ca 0.21 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.81 4pcy n GLY 67 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 4pcy n GLU 68 N -2.00 2.34 -4.51 1.61 1.02 -0.93 -4.71 120.64 113.46 4pcy n GLU 68 Ca 0.00 0.82 -0.25 0.00 -0.02 0.00 0.00 57.16 57.71 4pcy n GLU 68 Cb 0.00 -2.49 -0.10 0.00 -0.02 0.00 0.00 31.44 28.82 4pcy n GLU 68 CO 0.00 0.00 0.00 0.95 1.18 0.00 0.00 177.13 179.26 4pcy s THR 69 N -1.12 2.20 -0.03 2.62 -4.23 -1.26 -0.89 115.64 112.92 4pcy s THR 69 Ca 0.55 -2.23 0.01 0.00 -1.18 0.00 0.00 61.69 58.85 4pcy s THR 69 Cb -0.52 -2.55 0.01 0.00 1.34 0.00 0.00 72.50 70.79 4pcy s THR 69 CO 0.62 -0.26 -0.05 0.12 -0.54 0.00 0.00 174.62 174.51 4pcy s PHE 70 N -2.65 0.70 -0.00 3.99 5.36 -0.16 -4.97 117.98 120.25 4pcy s PHE 70 Ca 0.31 -0.17 0.08 0.00 -0.96 0.00 0.00 56.93 56.19 4pcy s PHE 70 Cb 0.01 -0.58 -0.02 0.00 -0.34 0.00 0.00 43.02 42.09 4pcy s PHE 70 CO 0.15 -0.14 -0.25 -1.21 -1.46 0.00 0.00 175.22 172.32 4pcy s GLU 71 N 0.60 1.93 0.06 10.12 2.02 -1.26 -0.27 118.70 131.91 4pcy s GLU 71 Ca -0.08 -0.93 -0.10 0.00 0.02 0.00 0.00 54.97 53.88 4pcy s GLU 71 Cb -0.11 -1.92 0.00 0.00 0.10 0.00 0.00 34.13 32.20 4pcy s GLU 71 CO 0.00 0.52 0.21 0.54 0.02 0.00 0.00 175.26 176.55 4pcy s VAL 72 N -0.64 0.12 -0.06 2.63 0.11 -0.41 -4.95 120.40 117.20 4pcy s VAL 72 Ca 0.10 -0.95 0.05 0.00 -2.93 0.00 0.00 61.98 58.24 4pcy s VAL 72 Cb -0.10 -1.06 -0.01 0.00 -1.53 0.00 0.00 36.38 33.68 4pcy s VAL 72 CO -0.00 -0.53 -0.22 0.00 -3.33 0.00 0.00 175.10 171.03 4pcy s ALA 73 N -3.03 1.89 -0.11 1.54 0.00 -1.26 0.21 121.76 121.00 4pcy s ALA 73 Ca -0.01 -0.88 -0.04 0.00 0.00 0.00 0.00 51.96 51.03 4pcy s ALA 73 Cb 0.01 -0.62 -0.03 0.00 0.00 0.00 0.00 23.12 22.48 4pcy s ALA 73 CO -0.06 0.34 0.03 -0.51 0.00 0.00 0.00 175.76 175.56 4pcy s LEU 74 N -0.01 3.73 -0.05 0.00 1.43 -1.25 -4.93 118.68 117.61 4pcy s LEU 74 Ca -0.06 0.17 0.00 0.00 -1.03 0.00 0.00 54.13 53.22 4pcy s LEU 74 Cb -0.13 -1.88 -0.03 0.00 0.03 0.00 0.00 46.19 44.18 4pcy s LEU 74 CO 0.04 0.34 -0.04 -1.54 0.23 0.00 0.00 176.35 175.38 4pcy n SER 75 N 2.40 3.36 -4.76 2.29 3.41 -1.26 0.11 113.62 119.16 4pcy n SER 75 Ca -0.18 -0.02 -0.41 0.00 -0.26 0.00 0.00 58.87 58.00 4pcy n SER 75 Cb 0.54 -0.08 -0.01 0.00 -0.26 0.00 0.00 64.21 64.39 4pcy n SER 75 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 4pcy s ASN 76 N -4.53 6.51 0.54 4.04 0.02 -1.26 -4.69 114.94 115.56 4pcy s ASN 76 Ca -0.06 2.88 -0.14 0.00 -1.02 0.00 0.00 52.86 54.51 4pcy s ASN 76 Cb 0.02 -2.65 -0.06 0.00 0.02 0.00 0.00 41.25 38.57 4pcy s ASN 76 CO 0.10 -0.77 0.97 -0.54 0.02 0.00 0.00 177.10 176.89 4pcy s LYS 77 N -1.39 3.82 0.00 -0.60 -0.14 -1.26 -4.74 119.74 115.43 4pcy s LYS 77 Ca 0.55 0.83 0.00 0.00 -1.36 0.00 0.00 55.97 55.99 4pcy s LYS 77 Cb -0.44 -2.15 0.00 0.00 -1.68 0.00 0.00 37.83 33.56 4pcy s LYS 77 CO 0.54 -0.34 0.00 0.41 -0.76 0.00 0.00 175.35 175.20 4pcy n GLY 78 N -1.92 0.87 3.79 -3.33 0.00 -0.28 -4.86 105.19 99.45 4pcy n GLY 78 Ca 0.06 -2.11 -0.36 0.00 0.00 0.00 0.00 46.02 43.61 4pcy n GLY 78 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 4pcy s GLU 79 N -1.04 3.31 -0.16 1.61 2.02 -1.26 -0.70 118.70 122.48 4pcy s GLU 79 Ca 0.00 -0.25 0.01 0.00 0.02 0.00 0.00 54.97 54.75 4pcy s GLU 79 Cb 0.00 -3.04 0.02 0.00 0.10 0.00 0.00 34.13 31.21 4pcy s GLU 79 CO 0.00 0.71 -0.17 0.71 0.02 0.00 0.00 175.26 176.53 4pcy s TYR 80 N -0.86 2.39 -0.03 1.61 1.51 0.20 -3.93 117.35 118.23 4pcy s TYR 80 Ca 0.13 -1.35 -0.15 0.00 -1.01 0.00 0.00 57.07 54.70 4pcy s TYR 80 Cb -0.12 -1.71 -0.05 0.00 -0.11 0.00 0.00 41.96 39.97 4pcy s TYR 80 CO 0.03 -0.70 0.40 -1.12 -1.11 0.00 0.00 175.55 173.05 4pcy s SER 81 N 1.34 6.74 0.21 2.29 0.01 0.11 -1.60 113.70 122.80 4pcy s SER 81 Ca 0.03 0.89 0.01 0.00 1.31 0.00 0.00 55.95 58.19 4pcy s SER 81 Cb -0.13 -2.24 -0.05 0.00 0.21 0.00 0.00 66.02 63.81 4pcy s SER 81 CO -0.10 0.27 0.05 0.72 0.41 0.00 0.00 173.24 174.58 4pcy s PHE 82 N -0.71 1.35 0.25 2.43 -0.71 -0.55 -1.59 117.98 118.45 4pcy s PHE 82 Ca 0.23 -1.11 -0.12 0.00 -1.04 0.00 0.00 56.93 54.89 4pcy s PHE 82 Cb -0.16 -0.77 -0.00 0.00 -1.21 0.00 0.00 43.02 40.87 4pcy s PHE 82 CO 0.12 -0.29 0.48 1.52 -1.34 0.00 0.00 175.22 175.71 4pcy s TYR 83 N -3.73 0.39 -0.22 3.49 -0.85 0.19 -0.87 117.35 115.75 4pcy s TYR 83 Ca 0.31 -0.75 -0.10 0.00 -0.52 0.00 0.00 57.07 56.00 4pcy s TYR 83 Cb 0.07 0.18 -0.05 0.00 0.38 0.00 0.00 41.96 42.54 4pcy s TYR 83 CO 0.08 -1.00 0.15 0.00 -1.52 0.00 0.00 175.55 173.27 4pcy h SER 85 N 7.16 0.14 0.52 0.00 4.64 -1.90 -0.40 113.55 123.71 4pcy h SER 85 Ca -0.39 -0.30 -0.03 0.00 -0.47 0.00 0.00 61.79 60.60 4pcy h SER 85 Cb 1.16 -0.04 -0.00 0.00 -0.31 0.00 0.00 62.40 63.21 4pcy h SER 85 CO 0.70 0.40 -0.16 1.55 -0.87 0.00 0.00 176.83 178.45 4pcy h PRO 86 N -0.12 0.00 -0.10 4.77 0.13 -1.93 -3.18 132.00 131.56 4pcy h PRO 86 Ca 0.02 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.15 4pcy h PRO 86 Cb 0.33 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.46 4pcy h PRO 86 CO 0.00 0.16 0.00 0.72 -0.23 0.00 0.00 178.00 178.66 4pcy n HIS 87 N -3.59 0.23 -0.22 1.56 8.25 -1.13 -4.69 115.22 115.63 4pcy n HIS 87 Ca -0.01 -0.71 0.02 0.00 -0.26 0.00 0.00 57.72 56.76 4pcy n HIS 87 Cb 0.30 -0.12 0.27 0.00 1.12 0.00 0.00 29.99 31.56 4pcy n HIS 87 CO 0.00 0.00 0.00 0.37 0.64 0.00 0.00 176.34 177.35 4pcy h GLN 88 N 0.64 0.93 0.00 -0.41 4.15 -1.05 -2.03 115.11 117.34 4pcy h GLN 88 Ca 0.00 -0.06 -0.07 0.00 0.77 0.00 0.00 58.65 59.29 4pcy h GLN 88 Cb 0.84 -0.21 -0.01 0.00 0.21 0.00 0.00 27.48 28.31 4pcy h GLN 88 CO 0.03 0.62 -0.35 0.78 -1.93 0.00 0.00 178.83 177.98 4pcy h GLY 89 N 0.96 0.00 2.00 2.39 0.00 -1.85 -1.94 103.07 104.63 4pcy h GLY 89 Ca 0.29 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.62 4pcy h GLY 89 CO -0.08 0.00 0.00 0.00 0.00 0.00 0.00 176.54 176.46 4pcy n ALA 90 N -2.25 1.62 -0.16 3.60 0.00 -0.80 -4.90 120.51 117.62 4pcy n ALA 90 Ca 0.01 0.09 0.00 0.00 0.00 0.00 0.00 53.44 53.53 4pcy n ALA 90 Cb 0.54 -1.38 0.00 0.00 0.00 0.00 0.00 19.45 18.61 4pcy n ALA 90 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 4pcy n GLY 91 N -0.09 0.91 3.57 0.00 0.00 -0.73 -4.97 105.19 103.88 4pcy n GLY 91 Ca 0.02 -0.07 -0.39 0.00 0.00 0.00 0.00 46.02 45.58 4pcy n GLY 91 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 4pcy s MET 92 N -0.64 3.55 0.16 1.61 -2.45 -1.02 -4.88 119.30 115.63 4pcy s MET 92 Ca 0.00 -1.53 0.03 0.00 -1.25 0.00 0.00 55.69 52.94 4pcy s MET 92 Cb 0.00 -5.41 -0.05 0.00 1.25 0.00 0.00 34.83 30.62 4pcy s MET 92 CO 0.00 -2.60 -0.04 0.14 1.05 0.00 0.00 175.02 173.57 4pcy s VAL 93 N 5.91 0.85 0.28 10.11 -7.23 -1.26 -1.93 120.40 127.14 4pcy s VAL 93 Ca 0.55 -2.00 -0.16 0.00 -1.81 0.00 0.00 61.98 58.57 4pcy s VAL 93 Cb 0.01 -1.99 0.01 0.00 0.56 0.00 0.00 36.38 34.98 4pcy s VAL 93 CO 0.04 -0.61 0.61 -0.83 -0.31 0.00 0.00 175.10 174.00 4pcy s GLY 94 N -3.16 0.32 -0.12 2.32 0.00 -0.05 -4.64 107.32 101.98 4pcy s GLY 94 Ca 0.20 -0.67 -0.07 0.00 0.00 0.00 0.00 44.72 44.18 4pcy s GLY 94 CO 0.02 -0.39 0.29 1.25 0.00 0.00 0.00 173.10 174.27 4pcy s LYS 95 N -3.72 0.27 -0.04 2.90 2.20 0.65 -1.48 119.74 120.52 4pcy s LYS 95 Ca 0.17 0.56 0.06 0.00 -0.36 0.00 0.00 55.97 56.40 4pcy s LYS 95 Cb -0.03 -0.05 -0.02 0.00 -1.51 0.00 0.00 37.83 36.22 4pcy s LYS 95 CO 0.09 -0.14 -0.20 0.54 -0.36 0.00 0.00 175.35 175.28 4pcy s VAL 96 N 1.08 2.55 -0.18 4.02 0.11 -0.63 -2.83 120.40 124.53 4pcy s VAL 96 Ca -0.08 -0.92 -0.06 0.00 -2.93 0.00 0.00 61.98 58.00 4pcy s VAL 96 Cb -0.08 -1.95 -0.03 0.00 -1.53 0.00 0.00 36.38 32.78 4pcy s VAL 96 CO -0.08 0.58 0.02 -0.89 -3.33 0.00 0.00 175.10 171.41 4pcy s THR 97 N -0.65 4.37 -0.34 5.04 2.01 -1.03 0.58 115.64 125.61 4pcy s THR 97 Ca 0.10 -0.18 -0.15 0.00 0.31 0.00 0.00 61.69 61.77 4pcy s THR 97 Cb -0.10 -2.95 -0.01 0.00 0.01 0.00 0.00 72.50 69.44 4pcy s THR 97 CO -0.00 0.47 0.37 -0.69 -0.69 0.00 0.00 174.62 174.07 4pcy s VAL 98 N 0.46 5.16 0.00 3.82 1.01 0.12 -1.40 120.40 129.57 4pcy s VAL 98 Ca 0.00 0.08 0.00 0.00 0.00 0.00 0.00 61.98 62.06 4pcy s VAL 98 Cb -0.13 -3.82 0.00 0.00 0.00 0.00 0.00 36.38 32.42 4pcy s VAL 98 CO 0.02 -0.09 0.13 -0.46 0.00 0.00 0.00 175.10 174.70