#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1py4 s GLN 2 N 0.00 1.24 0.09 9.51 -0.21 -1.26 -4.92 119.66 124.11 1py4 s GLN 2 Ca 0.00 -1.28 0.02 0.00 0.02 0.00 0.00 55.36 54.11 1py4 s GLN 2 Cb 0.00 -1.51 -0.04 0.00 1.00 0.00 0.00 33.01 32.46 1py4 s GLN 2 CO 0.00 0.34 -0.07 1.03 -2.12 0.00 0.00 175.29 174.47 1py4 s ARG 3 N -2.20 0.81 0.19 2.91 0.52 0.58 -4.91 118.95 116.85 1py4 s ARG 3 Ca 0.11 -1.29 0.10 0.00 -0.52 0.00 0.00 55.73 54.13 1py4 s ARG 3 Cb -0.09 -0.21 -0.04 0.00 0.52 0.00 0.00 34.95 35.13 1py4 s ARG 3 CO 0.06 -0.01 -0.15 0.95 0.02 0.00 0.00 175.30 176.16 1py4 s THR 4 N -3.44 2.87 0.37 0.02 -4.23 -1.25 -1.71 115.64 108.26 1py4 s THR 4 Ca 0.10 -1.82 -0.28 0.00 -1.18 0.00 0.00 61.69 58.51 1py4 s THR 4 Cb 0.04 -2.41 -0.11 0.00 1.34 0.00 0.00 72.50 71.37 1py4 s THR 4 CO -0.04 -0.12 1.43 -2.84 -0.54 0.00 0.00 174.62 172.50 1py4 s PRO 5 N -2.79 4.15 0.01 3.99 0.02 -1.26 -4.38 135.00 134.72 1py4 s PRO 5 Ca 0.24 2.46 -0.19 0.00 0.02 0.00 0.00 61.00 63.53 1py4 s PRO 5 Cb -0.08 -2.97 -0.06 0.00 0.02 0.00 0.00 34.50 31.41 1py4 s PRO 5 CO 0.13 -0.46 0.54 0.21 -0.33 0.00 0.00 177.00 177.10 1py4 s LYS 6 N -2.04 4.22 -0.00 5.54 2.20 -0.66 -4.90 119.74 124.09 1py4 s LYS 6 Ca 0.52 0.65 0.05 0.00 -0.36 0.00 0.00 55.97 56.83 1py4 s LYS 6 Cb -0.44 -3.30 -0.03 0.00 -1.51 0.00 0.00 37.83 32.54 1py4 s LYS 6 CO 0.60 0.48 -0.15 0.42 -0.36 0.00 0.00 175.35 176.34 1py4 s ILE 7 N -0.51 3.03 -0.07 5.43 1.01 -1.26 -1.23 121.20 127.59 1py4 s ILE 7 Ca 0.29 -0.92 -0.05 0.00 0.00 0.00 0.00 60.65 59.96 1py4 s ILE 7 Cb -0.18 -2.24 0.02 0.00 0.01 0.00 0.00 42.46 40.08 1py4 s ILE 7 CO 0.16 0.46 0.17 -1.10 0.00 0.00 0.00 174.94 174.64 1py4 s GLN 8 N -1.12 0.18 -0.10 2.79 -0.21 -0.68 -4.99 119.66 115.52 1py4 s GLN 8 Ca 0.14 0.30 0.01 0.00 0.02 0.00 0.00 55.36 55.82 1py4 s GLN 8 Cb -0.11 0.01 0.02 0.00 1.00 0.00 0.00 33.01 33.94 1py4 s GLN 8 CO 0.04 -0.07 -0.10 0.08 -2.12 0.00 0.00 175.29 173.11 1py4 s VAL 9 N 0.46 1.15 0.04 1.09 1.01 -1.26 -1.06 120.40 121.84 1py4 s VAL 9 Ca -0.03 -0.40 -0.22 0.00 0.00 0.00 0.00 61.98 61.32 1py4 s VAL 9 Cb -0.04 -1.12 0.05 0.00 0.00 0.00 0.00 36.38 35.27 1py4 s VAL 9 CO -0.02 0.38 0.52 -0.72 0.00 0.00 0.00 175.10 175.26 1py4 s TYR 10 N 1.35 -0.43 0.22 5.22 1.13 -0.20 -4.59 117.35 120.05 1py4 s TYR 10 Ca -0.01 0.48 -0.14 0.00 -1.41 0.00 0.00 57.07 55.99 1py4 s TYR 10 Cb -0.14 0.34 -0.08 0.00 -1.10 0.00 0.00 41.96 40.99 1py4 s TYR 10 CO -0.05 -0.64 0.62 -1.54 -2.51 0.00 0.00 175.55 171.43 1py4 s SER 11 N -1.95 6.80 0.17 -0.18 1.04 -1.25 0.30 113.70 118.63 1py4 s SER 11 Ca -0.05 1.14 -0.12 0.00 0.48 0.00 0.00 55.95 57.39 1py4 s SER 11 Cb -0.01 -2.31 0.08 0.00 0.10 0.00 0.00 66.02 63.88 1py4 s SER 11 CO -0.01 -0.03 1.75 -0.09 0.98 0.00 0.00 173.24 175.84 1py4 h ARG 12 N 2.96 0.85 -5.92 4.02 2.43 0.41 -3.43 114.38 115.71 1py4 h ARG 12 Ca -0.48 -0.13 -0.60 0.00 -0.81 0.00 0.00 59.98 57.96 1py4 h ARG 12 Cb 1.18 -0.15 -0.12 0.00 -0.42 0.00 0.00 29.97 30.46 1py4 h ARG 12 CO 0.66 0.70 -0.62 -1.01 -1.51 0.00 0.00 179.97 178.19 1py4 s HIS 13 N -5.68 2.50 0.52 2.20 3.76 -1.26 -4.98 115.29 112.35 1py4 s HIS 13 Ca -0.13 -0.51 -0.22 0.00 -0.15 0.00 0.00 55.06 54.05 1py4 s HIS 13 Cb 0.13 -1.56 -0.06 0.00 1.11 0.00 0.00 32.58 32.20 1py4 s HIS 13 CO 0.78 0.47 1.32 -2.14 -0.85 0.00 0.00 174.74 174.33 1py4 s PRO 14 N -3.70 3.30 -0.34 8.40 0.02 -1.26 -4.87 135.00 136.55 1py4 s PRO 14 Ca 0.35 2.15 -0.02 0.00 0.02 0.00 0.00 61.00 63.49 1py4 s PRO 14 Cb 0.03 -2.31 0.08 0.00 0.02 0.00 0.00 34.50 32.31 1py4 s PRO 14 CO 0.19 -1.03 0.08 0.00 -0.33 0.00 0.00 177.00 175.90 1py4 s ALA 15 N -1.35 2.95 -0.21 -1.55 0.00 -1.26 -5.04 121.76 115.30 1py4 s ALA 15 Ca 0.69 -2.11 -0.21 0.00 0.00 0.00 0.00 51.96 50.33 1py4 s ALA 15 Cb -0.38 -2.12 -0.02 0.00 0.00 0.00 0.00 23.12 20.59 1py4 s ALA 15 CO 0.45 -1.50 0.67 -1.21 0.00 0.00 0.00 175.76 174.17 1py4 s GLU 16 N 1.19 4.19 -0.05 0.00 8.01 -1.26 -5.01 118.70 125.77 1py4 s GLU 16 Ca 0.01 0.67 -0.40 0.00 0.01 0.00 0.00 54.97 55.27 1py4 s GLU 16 Cb -0.21 -3.60 -0.19 0.00 -4.31 0.00 0.00 34.13 25.83 1py4 s GLU 16 CO -0.03 -0.32 1.27 0.09 0.01 0.00 0.00 175.26 176.28 1py4 n ASN 17 N 5.32 0.84 0.00 -0.19 3.02 -1.26 0.03 115.26 123.02 1py4 n ASN 17 Ca 0.00 1.14 0.00 0.00 -0.03 0.00 0.00 54.58 55.69 1py4 n ASN 17 Cb 0.49 -1.02 0.00 0.00 -0.61 0.00 0.00 39.78 38.64 1py4 n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1py4 n GLY 18 N 2.30 3.05 3.74 7.41 0.00 -1.00 -4.95 105.19 115.74 1py4 n GLY 18 Ca 0.21 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.82 1py4 n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1py4 s LYS 19 N -0.22 4.42 0.50 1.61 -0.14 0.10 -4.97 119.74 121.05 1py4 s LYS 19 Ca 0.00 2.01 -0.23 0.00 -1.36 0.00 0.00 55.97 56.40 1py4 s LYS 19 Cb 0.00 -3.19 -0.06 0.00 -1.68 0.00 0.00 37.83 32.90 1py4 s LYS 19 CO 0.00 -0.18 1.33 0.45 -0.76 0.00 0.00 175.35 176.19 1py4 s SER 20 N 0.14 5.62 0.33 2.83 0.15 -1.26 -4.38 113.70 117.13 1py4 s SER 20 Ca 0.54 2.70 -0.18 0.00 0.70 0.00 0.00 55.95 59.71 1py4 s SER 20 Cb -0.36 -2.63 0.04 0.00 -1.71 0.00 0.00 66.02 61.36 1py4 s SER 20 CO 0.39 -1.33 0.78 0.21 1.20 0.00 0.00 173.24 174.50 1py4 s ASN 21 N -0.93 -0.09 -0.05 5.45 3.84 -1.13 -4.95 114.94 117.08 1py4 s ASN 21 Ca 0.67 -0.92 0.06 0.00 0.21 0.00 0.00 52.86 52.88 1py4 s ASN 21 Cb -0.39 0.79 -0.01 0.00 -0.55 0.00 0.00 41.25 41.08 1py4 s ASN 21 CO 0.47 -1.52 -0.24 -0.36 -2.79 0.00 0.00 177.10 172.66 1py4 s PHE 22 N -2.88 2.44 -0.22 0.43 0.08 -1.26 -2.58 117.98 113.99 1py4 s PHE 22 Ca 0.14 -0.59 -0.10 0.00 0.12 0.00 0.00 56.93 56.50 1py4 s PHE 22 Cb -0.05 -1.58 -0.05 0.00 -0.57 0.00 0.00 43.02 40.77 1py4 s PHE 22 CO 0.09 -0.13 0.14 -1.17 -0.10 0.00 0.00 175.22 174.05 1py4 s LEU 23 N -0.33 4.10 0.03 -0.37 2.96 -0.57 0.30 118.68 124.81 1py4 s LEU 23 Ca 0.01 0.14 0.08 0.00 -0.22 0.00 0.00 54.13 54.15 1py4 s LEU 23 Cb -0.12 -2.08 -0.03 0.00 0.50 0.00 0.00 46.19 44.46 1py4 s LEU 23 CO 0.02 0.12 -0.21 0.20 -1.32 0.00 0.00 176.35 175.15 1py4 s ASN 24 N 0.74 3.54 -0.34 3.68 0.01 0.88 -2.48 114.94 120.97 1py4 s ASN 24 Ca 0.07 -0.48 0.03 0.00 -0.71 0.00 0.00 52.86 51.77 1py4 s ASN 24 Cb -0.12 -0.49 0.10 0.00 0.41 0.00 0.00 41.25 41.14 1py4 s ASN 24 CO 0.02 0.27 0.07 0.00 -1.51 0.00 0.00 177.10 175.94 1py4 s TYR 26 N 1.06 2.76 -0.22 0.00 5.04 -0.22 -1.81 117.35 123.95 1py4 s TYR 26 Ca 0.11 0.04 -0.09 0.00 -2.44 0.00 0.00 57.07 54.69 1py4 s TYR 26 Cb -0.19 -4.15 -0.04 0.00 0.35 0.00 0.00 41.96 37.93 1py4 s TYR 26 CO -0.12 -1.40 0.11 0.08 -1.34 0.00 0.00 175.55 172.88 1py4 s VAL 27 N 4.12 4.95 -0.19 3.14 1.01 -1.05 -1.69 120.40 130.69 1py4 s VAL 27 Ca 0.32 0.03 -0.11 0.00 0.00 0.00 0.00 61.98 62.23 1py4 s VAL 27 Cb -0.12 -3.28 0.06 0.00 0.00 0.00 0.00 36.38 33.04 1py4 s VAL 27 CO 0.20 0.38 0.46 -0.94 0.00 0.00 0.00 175.10 175.20 1py4 s SER 28 N 0.93 -0.58 0.00 3.32 1.04 -0.37 -1.57 113.70 116.47 1py4 s SER 28 Ca 0.06 0.99 0.00 0.00 0.48 0.00 0.00 55.95 57.47 1py4 s SER 28 Cb -0.13 0.87 0.00 0.00 0.10 0.00 0.00 66.02 66.86 1py4 s SER 28 CO 0.03 -0.20 0.00 0.61 0.98 0.00 0.00 173.24 174.66 1py4 n GLY 29 N 4.18 1.27 3.90 7.32 0.00 -0.25 -1.65 105.19 119.96 1py4 n GLY 29 Ca -0.22 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.47 1py4 n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1py4 s PHE 30 N -1.85 3.53 -0.17 1.61 -0.71 -1.20 -3.83 117.98 115.35 1py4 s PHE 30 Ca 0.00 0.42 -0.12 0.00 -1.04 0.00 0.00 56.93 56.20 1py4 s PHE 30 Cb 0.00 -1.89 0.05 0.00 -1.21 0.00 0.00 43.02 39.98 1py4 s PHE 30 CO 0.00 0.57 0.44 -0.47 -1.34 0.00 0.00 175.22 174.41 1py4 s TYR 31 N -1.46 -0.59 0.00 3.49 5.04 -0.70 -1.79 117.35 121.34 1py4 s TYR 31 Ca 0.33 1.30 0.00 0.00 -2.44 0.00 0.00 57.07 56.27 1py4 s TYR 31 Cb -0.13 0.25 0.00 0.00 0.35 0.00 0.00 41.96 42.44 1py4 s TYR 31 CO 0.23 -0.32 0.00 -0.35 -1.34 0.00 0.00 175.55 173.77 1py4 n PRO 32 N 3.79 2.38 0.00 4.97 -0.04 -1.26 -0.31 135.00 144.53 1py4 n PRO 32 Ca -0.20 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.26 1py4 n PRO 32 Cb 0.56 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 34.02 1py4 n PRO 32 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 1py4 n SER 33 N 0.00 0.00 -4.72 3.54 3.41 -1.26 -4.89 113.62 109.70 1py4 n SER 33 Ca 0.00 0.00 -0.42 0.00 -0.26 0.00 0.00 58.87 58.19 1py4 n SER 33 Cb 0.00 0.00 -0.03 0.00 -0.26 0.00 0.00 64.21 63.92 1py4 n SER 33 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 1py4 n ASP 34 N 0.00 3.90 -3.64 4.04 8.00 -1.26 -4.97 116.55 122.63 1py4 n ASP 34 Ca 0.00 1.08 -0.10 0.00 0.71 0.00 0.00 54.79 56.47 1py4 n ASP 34 Cb 0.00 -1.57 -0.07 0.00 -0.02 0.00 0.00 41.12 39.46 1py4 n ASP 34 CO 0.00 0.00 0.00 -0.51 -0.39 0.00 0.00 177.20 176.30 1py4 s ILE 35 N 0.96 0.00 -0.10 0.53 2.07 -1.26 -4.72 121.20 118.68 1py4 s ILE 35 Ca 0.74 0.00 0.02 0.00 -1.41 0.00 0.00 60.65 59.99 1py4 s ILE 35 Cb -0.52 -1.00 -0.02 0.00 0.13 0.00 0.00 42.46 41.06 1py4 s ILE 35 CO 0.35 0.00 -0.16 -1.61 -1.91 0.00 0.00 174.94 171.62 1py4 s GLU 36 N 0.49 3.08 -0.04 3.50 2.02 -0.31 -4.99 118.70 122.45 1py4 s GLU 36 Ca -0.00 -0.73 -0.00 0.00 0.02 0.00 0.00 54.97 54.26 1py4 s GLU 36 Cb -0.05 -2.50 0.03 0.00 0.10 0.00 0.00 34.13 31.71 1py4 s GLU 36 CO -0.05 0.32 0.01 0.08 0.02 0.00 0.00 175.26 175.63 1py4 s VAL 37 N 0.06 0.19 0.04 2.63 1.01 -1.26 -0.06 120.40 123.01 1py4 s VAL 37 Ca -0.06 0.13 0.04 0.00 0.00 0.00 0.00 61.98 62.09 1py4 s VAL 37 Cb -0.15 -0.32 -0.02 0.00 0.00 0.00 0.00 36.38 35.89 1py4 s VAL 37 CO 0.05 0.17 -0.12 -1.81 0.00 0.00 0.00 175.10 173.39 1py4 s ASP 38 N 1.34 1.45 0.21 3.32 1.11 -0.20 -5.00 116.67 118.90 1py4 s ASP 38 Ca -0.05 -0.49 -0.10 0.00 0.18 0.00 0.00 52.55 52.09 1py4 s ASP 38 Cb -0.13 -0.06 -0.07 0.00 1.07 0.00 0.00 42.92 43.72 1py4 s ASP 38 CO -0.02 -0.03 0.55 -0.76 1.18 0.00 0.00 175.17 176.08 1py4 s LEU 39 N -1.29 4.20 -0.04 1.23 1.43 -1.26 -0.51 118.68 122.45 1py4 s LEU 39 Ca -0.01 0.95 0.03 0.00 -1.03 0.00 0.00 54.13 54.06 1py4 s LEU 39 Cb -0.08 -3.59 0.00 0.00 0.03 0.00 0.00 46.19 42.55 1py4 s LEU 39 CO 0.01 -0.03 -0.12 -0.76 0.23 0.00 0.00 176.35 175.68 1py4 s LEU 40 N -2.64 1.77 -0.25 1.79 1.43 0.21 -0.80 118.68 120.20 1py4 s LEU 40 Ca 0.45 -0.25 -0.06 0.00 -1.03 0.00 0.00 54.13 53.24 1py4 s LEU 40 Cb -0.12 -0.72 -0.01 0.00 0.03 0.00 0.00 46.19 45.37 1py4 s LEU 40 CO 0.21 0.08 0.04 -0.75 0.23 0.00 0.00 176.35 176.15 1py4 s LYS 41 N 0.28 3.45 -1.52 1.70 2.20 -0.32 -0.54 119.74 125.00 1py4 s LYS 41 Ca -0.06 -0.61 -0.16 0.00 -0.36 0.00 0.00 55.97 54.78 1py4 s LYS 41 Cb -0.11 -3.24 0.16 0.00 -1.51 0.00 0.00 37.83 33.13 1py4 s LYS 41 CO 0.02 -0.25 0.41 0.09 -0.36 0.00 0.00 175.35 175.26 1py4 n ASN 42 N 4.87 -1.11 0.00 1.43 3.02 0.36 -0.92 115.26 122.91 1py4 n ASN 42 Ca -0.16 -1.04 0.00 0.00 -0.03 0.00 0.00 54.58 53.35 1py4 n ASN 42 Cb 0.50 -1.32 0.00 0.00 -0.61 0.00 0.00 39.78 38.35 1py4 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1py4 n GLY 43 N -1.20 2.78 3.79 7.41 0.00 -1.26 -5.04 105.19 111.66 1py4 n GLY 43 Ca 0.03 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.67 1py4 n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1py4 s GLU 44 N -0.48 4.32 -0.33 1.61 2.02 -0.10 -4.98 118.70 120.77 1py4 s GLU 44 Ca 0.00 0.85 -0.40 0.00 0.02 0.00 0.00 54.97 55.44 1py4 s GLU 44 Cb 0.00 -3.27 -0.15 0.00 0.10 0.00 0.00 34.13 30.81 1py4 s GLU 44 CO 0.00 0.56 1.87 -2.13 0.02 0.00 0.00 175.26 175.57 1py4 n ARG 45 N 1.94 0.98 -2.56 1.61 0.63 -1.26 -1.17 116.66 116.82 1py4 n ARG 45 Ca -0.08 0.34 -0.38 0.00 -0.92 0.00 0.00 57.85 56.81 1py4 n ARG 45 Cb 0.50 -2.09 -0.04 0.00 0.45 0.00 0.00 32.46 31.28 1py4 n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 1py4 s ILE 46 N 4.54 3.73 -0.21 5.15 1.09 0.02 -4.86 121.20 130.65 1py4 s ILE 46 Ca 1.03 1.48 -0.02 0.00 -1.10 0.00 0.00 60.65 62.04 1py4 s ILE 46 Cb -1.09 -3.84 -0.12 0.00 -1.06 0.00 0.00 42.46 36.34 1py4 s ILE 46 CO 0.63 0.16 -0.21 -0.62 -0.10 0.00 0.00 174.94 174.80 1py4 n GLU 47 N 0.49 0.51 -2.43 2.79 1.02 -1.26 -4.60 120.64 117.16 1py4 n GLU 47 Ca 0.02 0.15 -0.39 0.00 -0.02 0.00 0.00 57.16 56.92 1py4 n GLU 47 Cb 0.48 -1.38 -0.02 0.00 -0.02 0.00 0.00 31.44 30.50 1py4 n GLU 47 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 1py4 n LYS 48 N -3.37 2.73 -4.10 3.49 5.02 -1.26 -4.92 118.16 115.76 1py4 n LYS 48 Ca -0.39 -3.04 -0.33 0.00 -2.02 0.00 0.00 58.31 52.53 1py4 n LYS 48 Cb 0.87 -3.57 -0.16 0.00 -0.02 0.00 0.00 35.03 32.15 1py4 n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1py4 s VAL 49 N 6.23 2.00 0.64 -0.18 1.01 -1.26 -4.67 120.40 124.17 1py4 s VAL 49 Ca 0.58 -0.96 0.01 0.00 0.00 0.00 0.00 61.98 61.62 1py4 s VAL 49 Cb 0.03 -1.84 0.09 0.00 0.00 0.00 0.00 36.38 34.66 1py4 s VAL 49 CO 0.10 0.48 0.89 -1.61 0.00 0.00 0.00 175.10 174.96 1py4 s GLU 50 N 1.30 2.06 -0.30 2.72 2.02 -0.87 -4.93 118.70 120.71 1py4 s GLU 50 Ca 0.04 -1.07 -0.22 0.00 0.02 0.00 0.00 54.97 53.74 1py4 s GLU 50 Cb -0.14 -2.43 0.18 0.00 0.10 0.00 0.00 34.13 31.85 1py4 s GLU 50 CO -0.12 -1.12 1.29 -3.38 0.02 0.00 0.00 175.26 171.96 1py4 s HIS 51 N -2.95 -0.17 0.71 1.61 -3.43 -1.26 -2.52 115.29 107.28 1py4 s HIS 51 Ca 0.63 0.37 -0.11 0.00 -0.80 0.00 0.00 55.06 55.15 1py4 s HIS 51 Cb -0.07 0.33 0.01 0.00 -1.43 0.00 0.00 32.58 31.43 1py4 s HIS 51 CO 0.42 -0.08 1.06 -1.54 -2.00 0.00 0.00 174.74 172.60 1py4 s SER 52 N 0.45 5.28 0.61 7.38 1.04 -0.09 -4.97 113.70 123.41 1py4 s SER 52 Ca 0.01 1.57 -0.18 0.00 0.48 0.00 0.00 55.95 57.83 1py4 s SER 52 Cb -0.04 -2.43 -0.03 0.00 0.10 0.00 0.00 66.02 63.62 1py4 s SER 52 CO -0.13 -1.50 1.19 -1.81 0.98 0.00 0.00 173.24 171.97 1py4 s ASP 53 N -3.82 5.13 0.65 7.02 1.01 -1.26 -4.54 116.67 120.86 1py4 s ASP 53 Ca 0.58 2.33 -0.18 0.00 0.71 0.00 0.00 52.55 55.99 1py4 s ASP 53 Cb -0.14 -2.59 -0.01 0.00 1.01 0.00 0.00 42.92 41.19 1py4 s ASP 53 CO 0.55 -1.63 1.27 -0.22 0.21 0.00 0.00 175.17 175.36 1py4 s LEU 54 N -4.22 3.55 -0.10 1.23 2.96 -1.26 -4.74 118.68 116.10 1py4 s LEU 54 Ca 0.76 2.57 -0.13 0.00 -0.22 0.00 0.00 54.13 57.10 1py4 s LEU 54 Cb -0.29 -4.61 0.03 0.00 0.50 0.00 0.00 46.19 41.82 1py4 s LEU 54 CO 0.34 -2.00 0.34 -0.44 -1.32 0.00 0.00 176.35 173.28 1py4 s SER 55 N -1.49 -0.32 -0.35 3.68 0.01 -0.84 -4.97 113.70 109.41 1py4 s SER 55 Ca 0.81 0.56 -0.09 0.00 1.31 0.00 0.00 55.95 58.53 1py4 s SER 55 Cb -0.36 0.62 0.03 0.00 0.21 0.00 0.00 66.02 66.52 1py4 s SER 55 CO 0.40 -0.20 0.16 0.12 0.41 0.00 0.00 173.24 174.13 1py4 s PHE 56 N -0.19 3.23 0.70 2.43 2.19 -1.26 -1.30 117.98 123.79 1py4 s PHE 56 Ca -0.03 -1.06 -0.07 0.00 0.33 0.00 0.00 56.93 56.10 1py4 s PHE 56 Cb -0.03 -2.37 0.05 0.00 -1.31 0.00 0.00 43.02 39.36 1py4 s PHE 56 CO 0.01 -0.65 1.02 0.45 1.83 0.00 0.00 175.22 177.89 1py4 s SER 57 N 1.51 4.91 0.09 6.13 0.15 0.43 -4.91 113.70 122.01 1py4 s SER 57 Ca 0.01 0.56 -0.33 0.00 0.70 0.00 0.00 55.95 56.89 1py4 s SER 57 Cb -0.19 -1.24 -0.16 0.00 -1.71 0.00 0.00 66.02 62.72 1py4 s SER 57 CO 0.05 -1.55 1.60 0.11 1.20 0.00 0.00 173.24 174.66 1py4 h LYS 58 N -0.60 -0.83 -1.96 5.44 1.57 -1.98 -1.83 116.57 116.37 1py4 h LYS 58 Ca -0.45 0.06 0.00 0.00 -1.87 0.00 0.00 60.65 58.39 1py4 h LYS 58 Cb 1.31 0.19 0.00 0.00 0.08 0.00 0.00 32.23 33.81 1py4 h LYS 58 CO 0.61 -0.56 0.00 -0.40 -0.57 0.00 0.00 179.45 178.54 1py4 n ASP 59 N -5.50 0.00 -3.00 0.86 5.68 -1.26 -4.76 116.55 108.57 1py4 n ASP 59 Ca -0.11 -0.49 -0.16 0.00 -0.50 0.00 0.00 54.79 53.53 1py4 n ASP 59 Cb 0.40 0.00 0.02 0.00 -1.14 0.00 0.00 41.12 40.39 1py4 n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1py4 n TRP 60 N 1.47 -1.07 0.00 2.11 8.01 -0.69 -4.97 117.44 122.30 1py4 n TRP 60 Ca 0.00 0.45 0.00 0.00 -1.31 0.00 0.00 57.50 56.64 1py4 n TRP 60 Cb 0.00 -1.16 0.00 0.00 -2.01 0.00 0.00 31.31 28.14 1py4 n TRP 60 CO 0.00 0.00 0.00 -1.13 -1.01 0.00 0.00 177.69 175.55 1py4 n SER 61 N 0.70 0.00 -4.98 -0.99 3.41 -1.24 -4.91 113.62 105.61 1py4 n SER 61 Ca -0.04 0.00 -0.20 0.00 -0.26 0.00 0.00 58.87 58.38 1py4 n SER 61 Cb 0.51 0.00 -0.01 0.00 -0.26 0.00 0.00 64.21 64.45 1py4 n SER 61 CO 0.00 0.00 0.00 -0.36 -0.16 0.00 0.00 175.04 174.52 1py4 s PHE 62 N -2.00 3.23 0.01 7.33 0.40 -0.74 -0.43 117.98 125.77 1py4 s PHE 62 Ca 0.00 -0.15 -0.21 0.00 -0.60 0.00 0.00 56.93 55.97 1py4 s PHE 62 Cb 0.00 -1.85 0.04 0.00 0.51 0.00 0.00 43.02 41.73 1py4 s PHE 62 CO 0.00 0.15 0.47 1.52 0.70 0.00 0.00 175.22 178.06 1py4 s TYR 63 N -2.11 -0.37 0.28 0.36 -0.85 -0.42 -1.09 117.35 113.15 1py4 s TYR 63 Ca 0.41 0.50 -0.06 0.00 -0.52 0.00 0.00 57.07 57.41 1py4 s TYR 63 Cb -0.09 0.26 -0.01 0.00 0.38 0.00 0.00 41.96 42.50 1py4 s TYR 63 CO 0.30 -0.55 0.40 -0.48 -1.52 0.00 0.00 175.55 173.71 1py4 s LEU 64 N -1.63 0.82 -0.09 -3.49 2.34 -0.61 -1.99 118.68 114.03 1py4 s LEU 64 Ca -0.09 -1.28 0.03 0.00 0.06 0.00 0.00 54.13 52.85 1py4 s LEU 64 Cb -0.02 1.33 -0.01 0.00 -0.56 0.00 0.00 46.19 46.93 1py4 s LEU 64 CO 0.02 -1.14 -0.19 -0.22 -1.06 0.00 0.00 176.35 173.76 1py4 s LEU 65 N -3.15 2.43 0.12 1.48 2.96 -1.26 -2.53 118.68 118.72 1py4 s LEU 65 Ca 0.30 -0.39 0.08 0.00 -0.22 0.00 0.00 54.13 53.90 1py4 s LEU 65 Cb 0.01 -1.50 -0.04 0.00 0.50 0.00 0.00 46.19 45.16 1py4 s LEU 65 CO 0.15 0.23 -0.13 -0.31 -1.32 0.00 0.00 176.35 174.96 1py4 s TYR 66 N -0.03 2.64 0.14 5.38 1.51 -0.75 -0.91 117.35 125.34 1py4 s TYR 66 Ca -0.05 -0.21 -0.24 0.00 -1.01 0.00 0.00 57.07 55.56 1py4 s TYR 66 Cb -0.14 -1.38 0.08 0.00 -0.11 0.00 0.00 41.96 40.41 1py4 s TYR 66 CO 0.05 0.43 1.07 1.52 -1.11 0.00 0.00 175.55 177.50 1py4 s TYR 67 N -1.26 0.03 -0.24 2.71 -0.85 -1.05 0.01 117.35 116.70 1py4 s TYR 67 Ca 0.21 -0.36 -0.30 0.00 -0.52 0.00 0.00 57.07 56.09 1py4 s TYR 67 Cb -0.11 0.67 0.17 0.00 0.38 0.00 0.00 41.96 43.07 1py4 s TYR 67 CO 0.13 -0.79 1.25 -0.08 -1.52 0.00 0.00 175.55 174.54 1py4 s THR 68 N -2.33 0.00 0.17 -3.49 -1.32 -1.04 -2.05 115.64 105.59 1py4 s THR 68 Ca 0.21 0.00 -0.29 0.00 -1.21 0.00 0.00 61.69 60.40 1py4 s THR 68 Cb -0.02 -1.00 -0.08 0.00 -1.51 0.00 0.00 72.50 69.90 1py4 s THR 68 CO 0.04 0.00 0.91 -1.83 -2.21 0.00 0.00 174.62 171.53 1py4 s GLU 69 N -1.21 4.74 0.16 7.08 -1.05 -1.26 -1.51 118.70 125.65 1py4 s GLU 69 Ca 0.06 1.40 -0.20 0.00 -0.15 0.00 0.00 54.97 56.09 1py4 s GLU 69 Cb -0.01 -3.32 0.05 0.00 -0.44 0.00 0.00 34.13 30.42 1py4 s GLU 69 CO -0.05 0.41 0.54 -0.59 0.95 0.00 0.00 175.26 176.52 1py4 s PHE 70 N -0.70 -0.35 -0.17 4.83 -0.71 -1.06 -4.91 117.98 114.91 1py4 s PHE 70 Ca 0.42 0.07 -0.00 0.00 -1.04 0.00 0.00 56.93 56.38 1py4 s PHE 70 Cb -0.24 0.46 0.04 0.00 -1.21 0.00 0.00 43.02 42.06 1py4 s PHE 70 CO 0.30 -0.85 -0.08 0.99 -1.34 0.00 0.00 175.22 174.25 1py4 s THR 71 N -3.80 1.30 1.04 -4.49 2.01 -1.26 -2.82 115.64 107.62 1py4 s THR 71 Ca 0.04 -0.70 -0.12 0.00 0.31 0.00 0.00 61.69 61.22 1py4 s THR 71 Cb -0.01 -1.40 0.22 0.00 0.01 0.00 0.00 72.50 71.32 1py4 s THR 71 CO -0.10 0.20 1.07 -2.84 -0.69 0.00 0.00 174.62 172.26 1py4 s PRO 72 N 1.56 0.04 -0.29 4.92 0.02 -1.26 -4.81 135.00 135.18 1py4 s PRO 72 Ca 0.01 0.97 -0.16 0.00 0.02 0.00 0.00 61.00 61.84 1py4 s PRO 72 Cb -0.15 -1.66 0.15 0.00 0.02 0.00 0.00 34.50 32.86 1py4 s PRO 72 CO -0.08 -3.11 0.96 0.95 -0.33 0.00 0.00 177.00 175.38 1py4 s THR 73 N -2.64 -0.10 0.19 0.99 -4.23 -1.26 -2.38 115.64 106.20 1py4 s THR 73 Ca 0.67 0.00 0.12 0.00 -1.18 0.00 0.00 61.69 61.30 1py4 s THR 73 Cb -0.23 -1.00 0.20 0.00 1.34 0.00 0.00 72.50 72.81 1py4 s THR 73 CO 0.61 0.00 0.75 -0.62 -0.54 0.00 0.00 174.62 174.82 1py4 n GLU 74 N 3.97 -0.02 0.00 3.99 1.02 -1.26 -2.33 120.64 126.01 1py4 n GLU 74 Ca -0.17 0.63 0.00 0.00 -0.02 0.00 0.00 57.16 57.60 1py4 n GLU 74 Cb 0.57 -1.18 0.00 0.00 -0.02 0.00 0.00 31.44 30.81 1py4 n GLU 74 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 1py4 n LYS 75 N -3.89 0.00 -2.82 3.49 4.76 -1.26 -4.91 118.16 113.53 1py4 n LYS 75 Ca 0.19 0.02 -0.34 0.00 -2.87 0.00 0.00 58.31 55.30 1py4 n LYS 75 Cb 0.67 -0.52 -0.07 0.00 -1.84 0.00 0.00 35.03 33.27 1py4 n LYS 75 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 1py4 s ASP 76 N -2.84 7.06 -0.23 4.39 -0.00 -0.98 -5.04 116.67 119.02 1py4 s ASP 76 Ca 0.00 1.72 -0.05 0.00 -0.00 0.00 0.00 52.55 54.23 1py4 s ASP 76 Cb 0.00 -2.55 -0.01 0.00 -0.00 0.00 0.00 42.92 40.36 1py4 s ASP 76 CO 0.00 -0.27 -0.02 -1.83 -0.00 0.00 0.00 175.17 173.05 1py4 s GLU 77 N -2.83 3.43 0.12 8.23 -1.05 -1.26 -4.68 118.70 120.65 1py4 s GLU 77 Ca 0.58 -0.60 0.04 0.00 -0.15 0.00 0.00 54.97 54.85 1py4 s GLU 77 Cb -0.12 -3.07 -0.04 0.00 -0.44 0.00 0.00 34.13 30.46 1py4 s GLU 77 CO 0.16 -0.20 0.09 0.71 0.95 0.00 0.00 175.26 176.97 1py4 s TYR 78 N 1.51 3.13 0.31 4.83 1.51 -1.26 0.14 117.35 127.51 1py4 s TYR 78 Ca 0.06 0.02 -0.12 0.00 -1.01 0.00 0.00 57.07 56.01 1py4 s TYR 78 Cb -0.14 -1.55 0.02 0.00 -0.11 0.00 0.00 41.96 40.17 1py4 s TYR 78 CO -0.02 0.52 0.59 0.00 -1.11 0.00 0.00 175.55 175.53 1py4 s ALA 79 N -1.54 -0.27 -0.16 3.71 0.00 0.30 -1.22 121.76 122.57 1py4 s ALA 79 Ca 0.29 -0.91 -0.00 0.00 0.00 0.00 0.00 51.96 51.34 1py4 s ALA 79 Cb -0.11 0.96 0.04 0.00 0.00 0.00 0.00 23.12 24.01 1py4 s ALA 79 CO 0.22 -0.90 -0.07 0.00 0.00 0.00 0.00 175.76 175.01 1py4 s ARG 81 N 1.60 3.26 -0.11 0.00 3.52 0.34 -0.93 118.95 126.64 1py4 s ARG 81 Ca 0.02 -0.78 -0.02 0.00 -0.13 0.00 0.00 55.73 54.82 1py4 s ARG 81 Cb -0.15 -3.64 -0.03 0.00 -1.56 0.00 0.00 34.95 29.57 1py4 s ARG 81 CO -0.08 -0.48 -0.01 0.08 -0.81 0.00 0.00 175.30 174.00 1py4 s VAL 82 N 1.62 4.18 -0.04 7.11 1.01 0.09 -1.03 120.40 133.35 1py4 s VAL 82 Ca 0.04 -0.28 0.05 0.00 0.00 0.00 0.00 61.98 61.79 1py4 s VAL 82 Cb -0.17 -2.78 -0.01 0.00 0.00 0.00 0.00 36.38 33.42 1py4 s VAL 82 CO 0.07 0.57 -0.19 0.21 0.00 0.00 0.00 175.10 175.76 1py4 s ASN 83 N -0.50 2.32 0.03 3.32 3.04 0.91 -0.97 114.94 123.09 1py4 s ASN 83 Ca 0.08 -0.37 -0.27 0.00 0.04 0.00 0.00 52.86 52.34 1py4 s ASN 83 Cb -0.12 -0.53 0.07 0.00 -1.54 0.00 0.00 41.25 39.13 1py4 s ASN 83 CO 0.02 0.19 0.63 -2.28 -3.04 0.00 0.00 177.10 172.63 1py4 s HIS 84 N -0.14 -0.59 -1.14 0.43 2.46 -1.26 -1.16 115.29 113.89 1py4 s HIS 84 Ca -0.00 0.79 0.15 0.00 0.47 0.00 0.00 55.06 56.46 1py4 s HIS 84 Cb -0.11 0.45 0.68 0.00 -0.13 0.00 0.00 32.58 33.48 1py4 s HIS 84 CO 0.01 -0.69 1.46 1.55 -2.47 0.00 0.00 174.74 174.60 1py4 n VAL 85 N 0.42 0.84 1.38 0.89 3.14 -1.26 -1.99 118.33 121.76 1py4 n VAL 85 Ca -0.18 0.21 0.14 0.00 -2.96 0.00 0.00 64.34 61.55 1py4 n VAL 85 Cb 0.60 -0.96 0.57 0.00 -1.06 0.00 0.00 33.84 32.99 1py4 n VAL 85 CO 0.00 0.00 0.00 0.35 -6.46 0.00 0.00 176.83 170.72 1py4 n THR 86 N -1.43 0.00 -4.09 1.55 -2.24 -1.26 -4.85 114.28 101.97 1py4 n THR 86 Ca 0.05 -0.08 -0.35 0.00 -2.27 0.00 0.00 64.05 61.41 1py4 n THR 86 Cb 0.16 0.01 -0.10 0.00 -2.10 0.00 0.00 70.33 68.30 1py4 n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1py4 s LEU 87 N -2.46 3.76 0.28 3.22 1.43 -0.84 -4.95 118.68 119.10 1py4 s LEU 87 Ca 0.28 0.09 -0.01 0.00 -1.03 0.00 0.00 54.13 53.46 1py4 s LEU 87 Cb 0.20 -1.93 0.39 0.00 0.03 0.00 0.00 46.19 44.88 1py4 s LEU 87 CO 0.48 0.21 1.80 0.77 0.23 0.00 0.00 176.35 179.84 1py4 h SER 88 N 6.42 0.74 -5.12 2.29 4.64 -1.88 -3.44 113.55 117.19 1py4 h SER 88 Ca -0.39 -0.15 -0.06 0.00 -0.47 0.00 0.00 61.79 60.72 1py4 h SER 88 Cb 1.18 -0.19 -0.13 0.00 -0.31 0.00 0.00 62.40 62.94 1py4 h SER 88 CO 0.67 0.77 -0.18 0.00 -0.87 0.00 0.00 176.83 177.22 1py4 s GLN 89 N -5.08 1.02 0.39 4.77 -2.07 -1.26 -5.14 119.66 112.28 1py4 s GLN 89 Ca -0.09 -0.83 -0.24 0.00 -1.82 0.00 0.00 55.36 52.38 1py4 s GLN 89 Cb 0.15 0.42 -0.12 0.00 -1.09 0.00 0.00 33.01 32.37 1py4 s GLN 89 CO 0.80 -0.38 0.73 -2.30 -1.32 0.00 0.00 175.29 172.83 1py4 n PRO 90 N -0.18 0.85 -3.85 9.60 -0.02 -1.26 -4.96 135.00 135.18 1py4 n PRO 90 Ca -0.15 0.30 -0.35 0.00 -2.02 0.00 0.00 63.50 61.28 1py4 n PRO 90 Cb 0.63 -1.67 -0.08 0.00 -0.02 0.00 0.00 33.50 32.36 1py4 n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1py4 s LYS 91 N -1.68 3.92 -0.16 -0.52 2.20 -0.14 -4.92 119.74 118.44 1py4 s LYS 91 Ca 0.63 -0.23 -0.03 0.00 -0.36 0.00 0.00 55.97 55.98 1py4 s LYS 91 Cb -0.62 -3.30 -0.02 0.00 -1.51 0.00 0.00 37.83 32.38 1py4 s LYS 91 CO 0.58 0.42 -0.06 0.42 -0.36 0.00 0.00 175.35 176.35 1py4 s ILE 92 N -0.01 3.64 -0.09 5.43 1.09 -1.26 -0.73 121.20 129.26 1py4 s ILE 92 Ca 0.09 -0.44 0.01 0.00 -1.10 0.00 0.00 60.65 59.21 1py4 s ILE 92 Cb -0.12 -2.59 0.02 0.00 -1.06 0.00 0.00 42.46 38.71 1py4 s ILE 92 CO -0.00 0.48 -0.13 -0.69 -0.10 0.00 0.00 174.94 174.51 1py4 s VAL 93 N 0.56 1.27 -0.17 2.92 1.01 -0.11 -4.96 120.40 120.93 1py4 s VAL 93 Ca -0.04 -0.51 -0.10 0.00 0.00 0.00 0.00 61.98 61.33 1py4 s VAL 93 Cb -0.15 -1.18 -0.05 0.00 0.00 0.00 0.00 36.38 35.00 1py4 s VAL 93 CO 0.03 0.40 0.17 -0.75 0.00 0.00 0.00 175.10 174.94 1py4 s LYS 94 N 1.02 4.02 0.59 2.72 2.20 -1.26 -0.47 119.74 128.56 1py4 s LYS 94 Ca -0.07 -0.13 -0.20 0.00 -0.36 0.00 0.00 55.97 55.21 1py4 s LYS 94 Cb -0.15 -3.36 -0.03 0.00 -1.51 0.00 0.00 37.83 32.78 1py4 s LYS 94 CO -0.01 0.41 1.33 -0.46 -0.36 0.00 0.00 175.35 176.26 1py4 s TRP 95 N 0.01 2.19 -0.23 4.03 -0.00 -0.36 -4.91 118.94 119.68 1py4 s TRP 95 Ca 0.12 1.42 -0.14 0.00 -0.00 0.00 0.00 56.10 57.50 1py4 s TRP 95 Cb -0.12 -3.75 0.07 0.00 -0.00 0.00 0.00 33.47 29.67 1py4 s TRP 95 CO 0.01 -2.91 0.56 0.34 -0.00 0.00 0.00 176.95 174.95 1py4 s ASP 96 N -1.16 -0.72 0.00 5.86 -1.08 -1.26 -4.84 116.67 113.47 1py4 s ASP 96 Ca 0.77 1.21 0.07 0.00 -0.52 0.00 0.00 52.55 54.08 1py4 s ASP 96 Cb -0.39 1.11 0.06 0.00 -1.46 0.00 0.00 42.92 42.23 1py4 s ASP 96 CO 0.44 -0.21 0.74 -2.11 0.52 0.00 0.00 175.17 174.54