#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1py4 s ILE 1 N 0.00 2.95 -0.13 1.12 1.09 -1.26 -5.00 121.20 119.97 1py4 s ILE 1 Ca 0.00 0.66 -0.17 0.00 -1.10 0.00 0.00 60.65 60.04 1py4 s ILE 1 Cb 0.00 -3.42 0.04 0.00 -1.06 0.00 0.00 42.46 38.02 1py4 s ILE 1 CO 0.00 0.05 0.44 -1.10 -0.10 0.00 0.00 174.94 174.23 1py4 s GLN 2 N 1.25 0.60 -0.12 2.79 -0.21 -1.26 -4.17 119.66 118.54 1py4 s GLN 2 Ca 0.68 0.43 -0.04 0.00 0.02 0.00 0.00 55.36 56.45 1py4 s GLN 2 Cb -0.40 0.29 0.05 0.00 1.00 0.00 0.00 33.01 33.94 1py4 s GLN 2 CO 0.31 -0.11 0.07 0.50 -2.12 0.00 0.00 175.29 173.94 1py4 s ARG 3 N -0.21 0.04 -0.02 2.91 3.52 0.45 -4.85 118.95 120.79 1py4 s ARG 3 Ca -0.04 0.09 -0.30 0.00 -0.13 0.00 0.00 55.73 55.36 1py4 s ARG 3 Cb -0.03 -1.30 -0.07 0.00 -1.56 0.00 0.00 34.95 31.99 1py4 s ARG 3 CO 0.02 -0.53 1.79 0.99 -0.81 0.00 0.00 175.30 176.76 1py4 s THR 4 N 2.14 3.35 0.47 4.11 2.01 -1.26 -0.55 115.64 125.91 1py4 s THR 4 Ca 0.03 0.42 -0.24 0.00 0.31 0.00 0.00 61.69 62.21 1py4 s THR 4 Cb -0.14 -3.28 -0.08 0.00 0.01 0.00 0.00 72.50 69.01 1py4 s THR 4 CO -0.07 -0.04 1.23 -0.81 -0.69 0.00 0.00 174.62 174.24 1py4 n PRO 5 N 7.33 1.71 -3.26 4.92 -0.04 -1.26 -4.67 135.00 139.73 1py4 n PRO 5 Ca 0.19 0.62 -0.39 0.00 -0.04 0.00 0.00 63.50 63.88 1py4 n PRO 5 Cb 0.42 -2.37 -0.06 0.00 -0.04 0.00 0.00 33.50 31.45 1py4 n PRO 5 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 1py4 s LYS 6 N -2.40 4.27 -0.10 0.54 2.20 0.12 -4.93 119.74 119.44 1py4 s LYS 6 Ca 0.65 0.66 0.01 0.00 -0.36 0.00 0.00 55.97 56.93 1py4 s LYS 6 Cb -0.48 -3.33 -0.02 0.00 -1.51 0.00 0.00 37.83 32.48 1py4 s LYS 6 CO 0.55 0.39 -0.13 0.42 -0.36 0.00 0.00 175.35 176.23 1py4 s ILE 7 N -0.24 3.14 -0.01 5.43 1.09 -1.26 -1.58 121.20 127.76 1py4 s ILE 7 Ca 0.29 -0.66 0.01 0.00 -1.10 0.00 0.00 60.65 59.19 1py4 s ILE 7 Cb -0.18 -2.29 0.01 0.00 -1.06 0.00 0.00 42.46 38.95 1py4 s ILE 7 CO 0.16 0.55 -0.02 -1.10 -0.10 0.00 0.00 174.94 174.43 1py4 s GLN 8 N -0.11 0.24 -0.03 2.79 -0.21 0.04 -4.99 119.66 117.39 1py4 s GLN 8 Ca -0.01 -0.03 0.07 0.00 0.02 0.00 0.00 55.36 55.40 1py4 s GLN 8 Cb -0.14 -0.30 -0.02 0.00 1.00 0.00 0.00 33.01 33.55 1py4 s GLN 8 CO 0.03 -0.01 -0.24 0.08 -2.12 0.00 0.00 175.29 173.04 1py4 s VAL 9 N 0.31 2.22 -0.20 1.09 1.01 -1.26 0.66 120.40 124.23 1py4 s VAL 9 Ca -0.03 -1.04 -0.36 0.00 0.00 0.00 0.00 61.98 60.55 1py4 s VAL 9 Cb -0.05 -1.79 0.15 0.00 0.00 0.00 0.00 36.38 34.69 1py4 s VAL 9 CO -0.01 0.58 1.35 -0.72 0.00 0.00 0.00 175.10 176.31 1py4 s TYR 10 N -0.57 -0.03 0.25 5.22 1.13 -0.39 -4.72 117.35 118.24 1py4 s TYR 10 Ca 0.08 0.01 0.07 0.00 -1.41 0.00 0.00 57.07 55.83 1py4 s TYR 10 Cb -0.11 0.51 -0.04 0.00 -1.10 0.00 0.00 41.96 41.23 1py4 s TYR 10 CO -0.00 -0.08 0.19 -1.54 -2.51 0.00 0.00 175.55 171.62 1py4 s SER 11 N -2.34 5.51 0.08 -0.18 1.04 -1.26 -1.15 113.70 115.40 1py4 s SER 11 Ca 0.12 -0.26 -0.32 0.00 0.48 0.00 0.00 55.95 55.98 1py4 s SER 11 Cb 0.01 -1.40 -0.16 0.00 0.10 0.00 0.00 66.02 64.57 1py4 s SER 11 CO -0.04 -0.04 1.62 -0.09 0.98 0.00 0.00 173.24 175.68 1py4 h ARG 12 N 1.50 -0.79 -6.28 4.02 2.43 -1.95 -3.41 114.38 109.91 1py4 h ARG 12 Ca -0.48 0.05 -0.68 0.00 -0.81 0.00 0.00 59.98 58.06 1py4 h ARG 12 Cb 1.24 0.18 -0.18 0.00 -0.42 0.00 0.00 29.97 30.79 1py4 h ARG 12 CO 0.61 -0.52 -0.71 -1.01 -1.51 0.00 0.00 179.97 176.82 1py4 s HIS 13 N -6.03 2.88 0.97 2.20 3.76 -1.26 -5.08 115.29 112.73 1py4 s HIS 13 Ca -0.17 -0.04 -0.11 0.00 -0.15 0.00 0.00 55.06 54.58 1py4 s HIS 13 Cb 0.05 -1.62 0.15 0.00 1.11 0.00 0.00 32.58 32.26 1py4 s HIS 13 CO 0.63 0.35 0.93 -2.30 -0.85 0.00 0.00 174.74 173.50 1py4 n PRO 14 N 1.71 -0.77 -2.08 8.40 -0.02 -1.26 -4.82 135.00 136.16 1py4 n PRO 14 Ca -0.16 -0.17 -0.42 0.00 -2.02 0.00 0.00 63.50 60.73 1py4 n PRO 14 Cb 0.53 -2.21 -0.03 0.00 -0.02 0.00 0.00 33.50 31.76 1py4 n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1py4 s ALA 15 N -2.54 3.65 -0.11 3.55 0.00 -1.26 -5.02 121.76 120.03 1py4 s ALA 15 Ca 0.65 1.14 -0.04 0.00 0.00 0.00 0.00 51.96 53.71 1py4 s ALA 15 Cb -0.23 -3.60 0.05 0.00 0.00 0.00 0.00 23.12 19.34 1py4 s ALA 15 CO 0.61 -0.82 0.11 -1.21 0.00 0.00 0.00 175.76 174.45 1py4 s GLU 16 N 1.73 0.02 0.00 0.00 2.02 -1.26 -5.06 118.70 116.14 1py4 s GLU 16 Ca 0.68 0.23 0.00 0.00 0.02 0.00 0.00 54.97 55.90 1py4 s GLU 16 Cb -0.38 -1.00 0.00 0.00 0.10 0.00 0.00 34.13 32.85 1py4 s GLU 16 CO 0.30 -0.48 0.04 0.09 0.02 0.00 0.00 175.26 175.24 1py4 n ASN 17 N 5.30 0.01 0.00 -0.19 5.03 -1.26 -1.05 115.26 123.10 1py4 n ASN 17 Ca -0.05 -0.10 0.00 0.00 0.87 0.00 0.00 54.58 55.31 1py4 n ASN 17 Cb 0.50 -0.00 0.00 0.00 -1.02 0.00 0.00 39.78 39.25 1py4 n ASN 17 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 1py4 n GLY 18 N -0.34 1.00 3.72 7.41 0.00 -1.26 -4.42 105.19 111.31 1py4 n GLY 18 Ca 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.67 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 0.00 3.90 0.21 1.61 3.01 -0.21 -4.95 119.74 123.31 1py4 s LYS 19 Ca 0.00 -0.26 -0.32 0.00 -1.01 0.00 0.00 55.97 54.39 1py4 s LYS 19 Cb 0.00 -3.27 -0.15 0.00 -1.01 0.00 0.00 37.83 33.41 1py4 s LYS 19 CO 0.00 0.41 1.25 0.45 0.51 0.00 0.00 175.35 177.97 1py4 n SER 20 N 3.14 1.95 0.00 2.83 2.88 -1.26 -4.45 113.62 118.71 1py4 n SER 20 Ca -0.17 1.15 0.00 0.00 -1.33 0.00 0.00 58.87 58.52 1py4 n SER 20 Cb 0.53 -1.32 0.00 0.00 -0.75 0.00 0.00 64.21 62.67 1py4 n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 1py4 n ASN 21 N 1.98 0.42 -3.99 -3.46 4.05 -1.25 -4.91 115.26 108.10 1py4 n ASN 21 Ca 0.13 0.00 -0.10 0.00 0.45 0.00 0.00 54.58 55.06 1py4 n ASN 21 Cb 0.28 0.00 -0.11 0.00 1.23 0.00 0.00 39.78 41.18 1py4 n ASN 21 CO 0.00 0.00 0.00 -0.36 -3.05 0.00 0.00 177.26 173.85 1py4 s PHE 22 N -0.34 0.31 -0.10 1.20 0.08 -1.26 -3.11 117.98 114.76 1py4 s PHE 22 Ca 0.00 -0.48 -0.03 0.00 0.12 0.00 0.00 56.93 56.54 1py4 s PHE 22 Cb 0.00 -0.21 -0.03 0.00 -0.57 0.00 0.00 43.02 42.20 1py4 s PHE 22 CO 0.00 -0.16 0.03 -1.17 -0.10 0.00 0.00 175.22 173.83 1py4 s LEU 23 N -1.36 3.76 -0.07 -0.37 2.96 0.58 -3.31 118.68 120.88 1py4 s LEU 23 Ca -0.14 0.20 0.01 0.00 -0.22 0.00 0.00 54.13 53.99 1py4 s LEU 23 Cb -0.09 -1.88 0.02 0.00 0.50 0.00 0.00 46.19 44.74 1py4 s LEU 23 CO -0.01 0.37 -0.07 0.20 -1.32 0.00 0.00 176.35 175.52 1py4 s ASN 24 N -0.81 1.52 -0.17 3.68 0.02 -0.30 -0.09 114.94 118.79 1py4 s ASN 24 Ca 0.13 -0.22 0.00 0.00 -1.02 0.00 0.00 52.86 51.75 1py4 s ASN 24 Cb -0.12 -0.65 0.03 0.00 0.02 0.00 0.00 41.25 40.53 1py4 s ASN 24 CO 0.03 -0.05 -0.12 0.00 0.02 0.00 0.00 177.10 176.98 1py4 s TYR 26 N 1.48 3.06 -0.09 0.00 5.04 0.21 0.20 117.35 127.26 1py4 s TYR 26 Ca 0.03 -1.00 0.03 0.00 -2.44 0.00 0.00 57.07 53.69 1py4 s TYR 26 Cb -0.14 -2.17 0.00 0.00 0.35 0.00 0.00 41.96 40.01 1py4 s TYR 26 CO -0.10 -0.57 -0.20 0.08 -1.34 0.00 0.00 175.55 173.43 1py4 s VAL 27 N 1.48 1.73 0.07 3.14 1.01 -0.33 -0.78 120.40 126.72 1py4 s VAL 27 Ca 0.04 -0.83 -0.17 0.00 0.00 0.00 0.00 61.98 61.02 1py4 s VAL 27 Cb -0.16 -1.51 0.03 0.00 0.00 0.00 0.00 36.38 34.74 1py4 s VAL 27 CO -0.01 0.49 0.40 -0.94 0.00 0.00 0.00 175.10 175.04 1py4 s SER 28 N 0.43 -0.25 -0.14 3.32 1.04 -0.62 -0.95 113.70 116.54 1py4 s SER 28 Ca -0.17 -0.13 0.00 0.00 0.48 0.00 0.00 55.95 56.13 1py4 s SER 28 Cb -0.17 0.44 0.00 0.00 0.10 0.00 0.00 66.02 66.39 1py4 s SER 28 CO 0.07 -0.73 0.00 0.61 0.98 0.00 0.00 173.24 174.17 1py4 n GLY 29 N 0.23 0.45 3.77 7.32 0.00 0.29 0.15 105.19 117.40 1py4 n GLY 29 Ca -0.18 -0.98 -0.31 0.00 0.00 0.00 0.00 46.02 44.55 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 -2.06 3.21 -0.17 1.61 -0.71 -1.14 -4.15 117.98 114.57 1py4 s PHE 30 Ca 0.00 0.11 -0.21 0.00 -1.04 0.00 0.00 56.93 55.79 1py4 s PHE 30 Cb 0.00 -1.65 0.05 0.00 -1.21 0.00 0.00 43.02 40.21 1py4 s PHE 30 CO 0.00 0.53 0.56 -0.47 -1.34 0.00 0.00 175.22 174.50 1py4 s TYR 31 N -1.33 -0.59 0.00 3.49 5.04 0.29 -2.86 117.35 121.39 1py4 s TYR 31 Ca 0.27 1.35 0.00 0.00 -2.44 0.00 0.00 57.07 56.25 1py4 s TYR 31 Cb -0.12 0.23 0.00 0.00 0.35 0.00 0.00 41.96 42.42 1py4 s TYR 31 CO 0.20 -0.35 0.00 -0.35 -1.34 0.00 0.00 175.55 173.70 1py4 n PRO 32 N 2.35 1.66 0.00 4.97 -0.04 -1.26 0.17 135.00 142.85 1py4 n PRO 32 Ca -0.15 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.31 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 1.22 -4.62 3.54 3.41 -1.26 -4.84 113.62 111.07 1py4 n SER 33 Ca 0.00 -1.33 -0.43 0.00 -0.26 0.00 0.00 58.87 56.85 1py4 n SER 33 Cb 0.00 0.00 -0.02 0.00 -0.26 0.00 0.00 64.21 63.93 1py4 n SER 33 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1py4 s ASP 34 N -0.33 6.30 0.04 4.04 2.15 -1.26 -4.99 116.67 122.62 1py4 s ASP 34 Ca 0.00 1.33 -0.05 0.00 0.43 0.00 0.00 52.55 54.26 1py4 s ASP 34 Cb 0.00 -2.53 -0.01 0.00 -0.30 0.00 0.00 42.92 40.07 1py4 s ASP 34 CO 0.00 -1.37 0.09 -0.51 -0.17 0.00 0.00 175.17 173.21 1py4 s ILE 35 N 5.50 0.14 -0.04 4.11 1.10 -1.26 -4.53 121.20 126.22 1py4 s ILE 35 Ca 0.69 -1.13 -0.01 0.00 -0.51 0.00 0.00 60.65 59.68 1py4 s ILE 35 Cb -0.21 -0.93 0.03 0.00 0.15 0.00 0.00 42.46 41.51 1py4 s ILE 35 CO 0.30 -0.63 0.07 -1.61 -2.11 0.00 0.00 174.94 170.97 1py4 s GLU 36 N -2.70 -0.01 -0.06 3.50 2.02 0.68 -4.98 118.70 117.15 1py4 s GLU 36 Ca -0.04 0.30 0.01 0.00 0.02 0.00 0.00 54.97 55.25 1py4 s GLU 36 Cb -0.01 -0.28 0.02 0.00 0.10 0.00 0.00 34.13 33.96 1py4 s GLU 36 CO -0.05 -0.21 -0.06 0.08 0.02 0.00 0.00 175.26 175.04 1py4 s VAL 37 N 1.41 0.67 0.02 2.63 1.01 -1.26 0.82 120.40 125.70 1py4 s VAL 37 Ca -0.05 -0.17 0.03 0.00 0.00 0.00 0.00 61.98 61.79 1py4 s VAL 37 Cb -0.12 -0.69 -0.02 0.00 0.00 0.00 0.00 36.38 35.55 1py4 s VAL 37 CO -0.04 0.27 -0.11 -1.81 0.00 0.00 0.00 175.10 173.41 1py4 s ASP 38 N 1.10 1.23 -0.19 3.32 1.01 0.43 -4.97 116.67 118.60 1py4 s ASP 38 Ca -0.08 -0.34 -0.15 0.00 0.71 0.00 0.00 52.55 52.70 1py4 s ASP 38 Cb -0.14 -0.08 -0.04 0.00 1.01 0.00 0.00 42.92 43.66 1py4 s ASP 38 CO -0.01 0.03 0.35 -0.76 0.21 0.00 0.00 175.17 174.99 1py4 s LEU 39 N -0.79 4.18 -0.33 1.23 1.43 -1.25 0.18 118.68 123.33 1py4 s LEU 39 Ca 0.00 0.49 -0.10 0.00 -1.03 0.00 0.00 54.13 53.49 1py4 s LEU 39 Cb -0.06 -2.45 0.00 0.00 0.03 0.00 0.00 46.19 43.71 1py4 s LEU 39 CO 0.00 -0.02 0.16 -0.76 0.23 0.00 0.00 176.35 175.97 1py4 s LEU 40 N 1.05 4.26 -0.77 1.79 1.43 0.99 -2.47 118.68 124.96 1py4 s LEU 40 Ca 0.18 -0.64 -0.22 0.00 -1.03 0.00 0.00 54.13 52.41 1py4 s LEU 40 Cb -0.14 -2.01 0.08 0.00 0.03 0.00 0.00 46.19 44.15 1py4 s LEU 40 CO 0.07 -0.24 1.09 -0.75 0.23 0.00 0.00 176.35 176.75 1py4 s LYS 41 N 1.60 3.29 -0.27 1.70 2.36 0.24 0.20 119.74 128.85 1py4 s LYS 41 Ca 0.04 -1.02 -0.05 0.00 -2.55 0.00 0.00 55.97 52.38 1py4 s LYS 41 Cb -0.18 -4.51 0.01 0.00 -1.05 0.00 0.00 37.83 32.10 1py4 s LYS 41 CO 0.06 -1.89 0.15 0.09 1.55 0.00 0.00 175.35 175.31 1py4 n ASN 42 N 7.74 -7.56 -3.16 1.43 5.03 -0.48 -2.27 115.26 116.00 1py4 n ASN 42 Ca 0.08 0.97 -0.02 0.00 0.87 0.00 0.00 54.58 56.47 1py4 n ASN 42 Cb 0.47 -4.32 -0.00 0.00 -1.02 0.00 0.00 39.78 34.91 1py4 n ASN 42 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 1py4 n GLY 43 N 0.60 -0.02 3.62 7.41 0.00 -1.26 -4.84 105.19 110.70 1py4 n GLY 43 Ca 0.01 0.01 -0.09 0.00 0.00 0.00 0.00 46.02 45.96 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 -4.15 1.53 -0.84 1.61 2.02 -0.96 -5.10 118.70 112.81 1py4 s GLU 44 Ca 0.01 -1.07 -0.00 0.00 0.02 0.00 0.00 54.97 53.93 1py4 s GLU 44 Cb -0.01 0.51 0.21 0.00 0.10 0.00 0.00 34.13 34.94 1py4 s GLU 44 CO 0.05 -0.66 0.71 0.50 0.02 0.00 0.00 175.26 175.88 1py4 s ARG 45 N -3.95 3.08 -0.16 1.61 3.52 -1.26 0.82 118.95 122.61 1py4 s ARG 45 Ca 0.15 -3.27 -0.35 0.00 -0.13 0.00 0.00 55.73 52.14 1py4 s ARG 45 Cb -0.02 -3.83 -0.12 0.00 -1.56 0.00 0.00 34.95 29.42 1py4 s ARG 45 CO 0.04 -1.26 1.92 -0.89 -0.81 0.00 0.00 175.30 174.30 1py4 n ILE 46 N 2.29 0.49 1.43 4.11 5.41 -1.03 -4.74 119.36 127.32 1py4 n ILE 46 Ca 0.21 -0.14 0.14 0.00 1.00 0.00 0.00 62.75 63.96 1py4 n ILE 46 Cb 0.37 -1.79 0.47 0.00 -0.71 0.00 0.00 39.64 37.97 1py4 n ILE 46 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 1py4 n GLU 47 N 6.79 1.65 -3.44 0.38 1.02 -1.26 -4.42 120.64 121.36 1py4 n GLU 47 Ca 0.26 -1.01 -0.43 0.00 -0.02 0.00 0.00 57.16 55.95 1py4 n GLU 47 Cb 0.27 -1.48 -0.06 0.00 -0.02 0.00 0.00 31.44 30.15 1py4 n GLU 47 CO 0.00 0.00 0.00 0.21 1.18 0.00 0.00 177.13 178.52 1py4 s LYS 48 N -2.05 2.86 -0.19 3.49 2.36 -1.26 -5.04 119.74 119.91 1py4 s LYS 48 Ca 0.36 -1.93 -0.08 0.00 -2.55 0.00 0.00 55.97 51.77 1py4 s LYS 48 Cb 0.21 -4.13 0.08 0.00 -1.05 0.00 0.00 37.83 32.93 1py4 s LYS 48 CO 0.35 -1.26 0.42 0.08 1.55 0.00 0.00 175.35 176.49 1py4 s VAL 49 N 1.13 -0.36 0.39 4.02 1.01 -1.26 -4.71 120.40 120.62 1py4 s VAL 49 Ca 0.08 0.13 0.08 0.00 0.00 0.00 0.00 61.98 62.27 1py4 s VAL 49 Cb -0.24 -0.65 -0.06 0.00 0.00 0.00 0.00 36.38 35.43 1py4 s VAL 49 CO -0.01 0.06 0.11 -1.61 0.00 0.00 0.00 175.10 173.65 1py4 s GLU 50 N 2.05 2.16 -0.09 2.72 2.02 -0.56 -4.96 118.70 122.04 1py4 s GLU 50 Ca -0.05 -1.84 -0.09 0.00 0.02 0.00 0.00 54.97 53.00 1py4 s GLU 50 Cb -0.10 -1.93 0.02 0.00 0.10 0.00 0.00 34.13 32.22 1py4 s GLU 50 CO -0.13 -0.03 0.26 -3.38 0.02 0.00 0.00 175.26 172.00 1py4 s HIS 51 N -2.59 -0.26 0.62 1.61 -3.43 -1.26 -1.33 115.29 108.66 1py4 s HIS 51 Ca 0.38 0.62 -0.15 0.00 -0.80 0.00 0.00 55.06 55.12 1py4 s HIS 51 Cb 0.04 0.09 -0.13 0.00 -1.43 0.00 0.00 32.58 31.15 1py4 s HIS 51 CO 0.21 -0.17 -0.37 -1.13 -2.00 0.00 0.00 174.74 171.28 1py4 n SER 52 N 2.72 -4.02 -4.52 7.38 3.41 0.81 -4.93 113.62 114.48 1py4 n SER 52 Ca -0.14 0.37 -0.29 0.00 -0.26 0.00 0.00 58.87 58.55 1py4 n SER 52 Cb 0.58 -0.68 0.24 0.00 -0.26 0.00 0.00 64.21 64.09 1py4 n SER 52 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 1py4 s ASP 53 N -0.84 1.27 -0.17 4.04 1.01 -1.26 -4.65 116.67 116.07 1py4 s ASP 53 Ca 0.41 1.72 -0.08 0.00 0.71 0.00 0.00 52.55 55.32 1py4 s ASP 53 Cb -0.29 -2.41 -0.04 0.00 1.01 0.00 0.00 42.92 41.19 1py4 s ASP 53 CO 0.62 -4.05 0.08 -0.22 0.21 0.00 0.00 175.17 171.81 1py4 s LEU 54 N -7.15 3.96 0.34 1.23 2.96 -1.26 -4.66 118.68 114.10 1py4 s LEU 54 Ca 0.68 0.16 0.05 0.00 -0.22 0.00 0.00 54.13 54.81 1py4 s LEU 54 Cb -0.25 -2.00 -0.07 0.00 0.50 0.00 0.00 46.19 44.38 1py4 s LEU 54 CO 0.64 0.22 0.02 -0.44 -1.32 0.00 0.00 176.35 175.46 1py4 s SER 55 N 0.13 2.85 -0.18 3.68 0.01 -0.54 -4.98 113.70 114.67 1py4 s SER 55 Ca 0.06 -1.33 -0.12 0.00 1.31 0.00 0.00 55.95 55.87 1py4 s SER 55 Cb -0.12 -0.19 0.06 0.00 0.21 0.00 0.00 66.02 65.98 1py4 s SER 55 CO 0.00 -0.51 0.46 0.12 0.41 0.00 0.00 173.24 173.72 1py4 s PHE 56 N -3.08 -0.62 0.03 2.43 2.19 -1.26 -0.74 117.98 116.93 1py4 s PHE 56 Ca 0.35 1.36 0.07 0.00 0.33 0.00 0.00 56.93 59.03 1py4 s PHE 56 Cb 0.08 0.27 -0.02 0.00 -1.31 0.00 0.00 43.02 42.04 1py4 s PHE 56 CO 0.15 -0.33 -0.19 0.45 1.83 0.00 0.00 175.22 177.13 1py4 s SER 57 N 1.03 2.31 0.48 6.13 0.15 -0.28 -4.92 113.70 118.60 1py4 s SER 57 Ca -0.06 -0.47 0.21 0.00 0.70 0.00 0.00 55.95 56.32 1py4 s SER 57 Cb -0.06 -0.20 1.15 0.00 -1.71 0.00 0.00 66.02 65.19 1py4 s SER 57 CO -0.09 0.16 1.60 0.50 1.20 0.00 0.00 173.24 176.61 1py4 h LYS 58 N 5.05 0.00 0.00 5.44 3.64 -2.02 1.04 116.57 129.73 1py4 h LYS 58 Ca -0.41 0.00 -0.32 0.00 -1.27 0.00 0.00 60.65 58.65 1py4 h LYS 58 Cb 1.16 0.00 -0.05 0.00 -0.41 0.00 0.00 32.23 32.93 1py4 h LYS 58 CO 0.45 0.00 -2.13 -0.25 -2.27 0.00 0.00 179.45 175.25 1py4 n ASP 59 N -2.45 1.93 0.07 4.20 9.92 -1.26 -4.63 116.55 124.33 1py4 n ASP 59 Ca -0.01 0.09 0.08 0.00 -0.53 0.00 0.00 54.79 54.41 1py4 n ASP 59 Cb 0.34 -0.47 -0.04 0.00 -0.64 0.00 0.00 41.12 40.31 1py4 n ASP 59 CO 0.00 0.00 0.00 0.79 0.13 0.00 0.00 177.20 178.12 1py4 n TRP 60 N -3.54 0.91 -4.58 1.24 7.02 -1.15 -5.04 117.44 112.31 1py4 n TRP 60 Ca -0.38 0.28 0.00 0.00 -1.02 0.00 0.00 57.50 56.38 1py4 n TRP 60 Cb 0.82 -0.97 0.00 0.00 -2.42 0.00 0.00 31.31 28.74 1py4 n TRP 60 CO 0.00 0.00 0.00 0.43 -2.02 0.00 0.00 177.69 176.10 1py4 n SER 61 N -2.72 0.00 -4.78 -0.99 7.64 0.36 -2.97 113.62 110.17 1py4 n SER 61 Ca -0.04 0.00 -0.39 0.00 1.01 0.00 0.00 58.87 59.45 1py4 n SER 61 Cb 0.65 0.00 -0.06 0.00 -1.01 0.00 0.00 64.21 63.79 1py4 n SER 61 CO 0.00 0.00 0.00 -0.36 -3.01 0.00 0.00 175.04 171.67 1py4 s PHE 62 N 0.00 3.84 -0.19 1.43 0.40 -1.14 -1.13 117.98 121.19 1py4 s PHE 62 Ca 0.00 1.49 -0.22 0.00 -0.60 0.00 0.00 56.93 57.59 1py4 s PHE 62 Cb 0.00 -2.70 0.06 0.00 0.51 0.00 0.00 43.02 40.89 1py4 s PHE 62 CO 0.00 0.48 0.61 1.52 0.70 0.00 0.00 175.22 178.53 1py4 s TYR 63 N -0.88 -0.65 0.15 0.36 -0.85 0.08 -0.55 117.35 115.01 1py4 s TYR 63 Ca 0.34 1.51 -0.24 0.00 -0.52 0.00 0.00 57.07 58.16 1py4 s TYR 63 Cb -0.21 0.25 0.07 0.00 0.38 0.00 0.00 41.96 42.44 1py4 s TYR 63 CO 0.23 -0.37 0.65 -0.48 -1.52 0.00 0.00 175.55 174.06 1py4 s LEU 64 N 0.03 -0.52 -0.12 -3.49 2.34 -0.12 -1.47 118.68 115.33 1py4 s LEU 64 Ca -0.02 -0.04 0.00 0.00 0.06 0.00 0.00 54.13 54.13 1py4 s LEU 64 Cb -0.04 2.53 -0.01 0.00 -0.56 0.00 0.00 46.19 48.11 1py4 s LEU 64 CO 0.02 -0.95 -0.14 -0.22 -1.06 0.00 0.00 176.35 174.00 1py4 s LEU 65 N -2.73 2.67 -0.17 1.48 0.20 -1.26 -1.18 118.68 117.69 1py4 s LEU 65 Ca 0.02 -0.33 -0.05 0.00 0.69 0.00 0.00 54.13 54.46 1py4 s LEU 65 Cb -0.01 -1.59 -0.03 0.00 -0.43 0.00 0.00 46.19 44.12 1py4 s LEU 65 CO -0.11 0.18 -0.00 -0.31 -0.29 0.00 0.00 176.35 175.82 1py4 s TYR 66 N 0.25 3.09 0.16 5.38 1.51 0.13 -0.14 117.35 127.73 1py4 s TYR 66 Ca -0.10 -0.24 0.07 0.00 -1.01 0.00 0.00 57.07 55.79 1py4 s TYR 66 Cb -0.16 -2.02 -0.04 0.00 -0.11 0.00 0.00 41.96 39.63 1py4 s TYR 66 CO 0.05 -0.04 -0.15 1.52 -1.11 0.00 0.00 175.55 175.82 1py4 s TYR 67 N 0.54 1.59 -0.01 2.71 -0.85 -0.44 0.14 117.35 121.04 1py4 s TYR 67 Ca -0.01 -0.55 -0.13 0.00 -0.52 0.00 0.00 57.07 55.87 1py4 s TYR 67 Cb -0.14 -0.79 0.02 0.00 0.38 0.00 0.00 41.96 41.42 1py4 s TYR 67 CO 0.02 0.25 0.26 -0.08 -1.52 0.00 0.00 175.55 174.48 1py4 s THR 68 N -2.40 0.07 0.36 -3.49 -1.32 0.87 -1.50 115.64 108.21 1py4 s THR 68 Ca 0.15 -0.54 -0.27 0.00 -1.21 0.00 0.00 61.69 59.82 1py4 s THR 68 Cb -0.04 -0.57 -0.09 0.00 -1.51 0.00 0.00 72.50 70.29 1py4 s THR 68 CO 0.05 -0.30 1.22 -0.70 -2.21 0.00 0.00 174.62 172.68 1py4 s GLU 69 N -1.37 4.25 -0.30 7.08 2.12 -1.26 0.22 118.70 129.44 1py4 s GLU 69 Ca -0.14 1.99 -0.07 0.00 0.36 0.00 0.00 54.97 57.11 1py4 s GLU 69 Cb -0.06 -2.91 0.19 0.00 0.26 0.00 0.00 34.13 31.61 1py4 s GLU 69 CO 0.03 -0.19 0.95 -0.59 -0.54 0.00 0.00 175.26 174.92 1py4 s PHE 70 N -1.26 -0.76 -0.54 5.30 -0.71 -1.18 -4.83 117.98 113.99 1py4 s PHE 70 Ca 0.52 0.42 -0.26 0.00 -1.04 0.00 0.00 56.93 56.57 1py4 s PHE 70 Cb -0.35 0.13 -0.07 0.00 -1.21 0.00 0.00 43.02 41.53 1py4 s PHE 70 CO 0.45 -0.45 2.33 0.95 -1.34 0.00 0.00 175.22 177.16 1py4 s THR 71 N 2.85 3.06 0.09 -4.49 -4.23 -1.26 -3.96 115.64 107.70 1py4 s THR 71 Ca 0.23 0.02 -0.01 0.00 -1.18 0.00 0.00 61.69 60.76 1py4 s THR 71 Cb -0.03 -3.15 0.01 0.00 1.34 0.00 0.00 72.50 70.67 1py4 s THR 71 CO -0.23 -0.15 0.03 -2.65 -0.54 0.00 0.00 174.62 171.08 1py4 n PRO 72 N 9.02 0.80 0.00 3.99 -0.02 -1.26 -4.91 135.00 142.62 1py4 n PRO 72 Ca 0.35 -0.05 0.00 0.00 -2.02 0.00 0.00 63.50 61.79 1py4 n PRO 72 Cb 0.54 -0.14 0.00 0.00 -0.02 0.00 0.00 33.50 33.88 1py4 n PRO 72 CO 0.00 0.00 0.00 0.25 1.98 0.00 0.00 175.50 177.73 1py4 n THR 73 N -2.45 0.00 0.12 3.45 -2.24 -1.26 -4.58 114.28 107.32 1py4 n THR 73 Ca 0.00 0.00 -0.01 0.00 -2.27 0.00 0.00 64.05 61.77 1py4 n THR 73 Cb 0.02 0.00 0.10 0.00 -2.10 0.00 0.00 70.33 68.35 1py4 n THR 73 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 1py4 h GLU 74 N 0.00 0.00 0.42 -0.78 4.39 -1.98 -3.34 114.58 113.29 1py4 h GLU 74 Ca 0.00 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.68 1py4 h GLU 74 Cb 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.65 1py4 h GLU 74 CO 0.00 0.68 -0.20 0.87 -1.16 0.00 0.00 179.01 179.20 1py4 h LYS 75 N 0.00 -0.54 -6.81 2.33 1.57 -2.02 -3.46 116.57 107.63 1py4 h LYS 75 Ca -0.01 0.04 -0.55 0.00 -1.87 0.00 0.00 60.65 58.26 1py4 h LYS 75 Cb 1.29 0.12 0.19 0.00 0.08 0.00 0.00 32.23 33.91 1py4 h LYS 75 CO 0.09 -0.36 -0.19 -0.25 -0.57 0.00 0.00 179.45 178.17 1py4 n ASP 76 N -3.67 -0.54 -3.92 0.86 9.92 -1.26 -5.05 116.55 112.89 1py4 n ASP 76 Ca -0.07 0.59 -0.15 0.00 -0.53 0.00 0.00 54.79 54.63 1py4 n ASP 76 Cb 0.22 -1.30 -0.14 0.00 -0.64 0.00 0.00 41.12 39.26 1py4 n ASP 76 CO 0.00 0.00 0.00 -1.61 0.13 0.00 0.00 177.20 175.72 1py4 s GLU 77 N -3.14 0.29 0.06 -1.24 2.02 -1.26 -4.91 118.70 110.52 1py4 s GLU 77 Ca 0.68 -0.11 0.08 0.00 0.02 0.00 0.00 54.97 55.64 1py4 s GLU 77 Cb -0.33 -0.30 -0.03 0.00 0.10 0.00 0.00 34.13 33.57 1py4 s GLU 77 CO 0.56 0.06 -0.22 0.71 0.02 0.00 0.00 175.26 176.39 1py4 s TYR 78 N 0.01 1.90 0.02 1.61 1.51 -1.26 -1.38 117.35 119.76 1py4 s TYR 78 Ca 0.00 -0.39 -0.06 0.00 -1.01 0.00 0.00 57.07 55.61 1py4 s TYR 78 Cb -0.02 -1.11 -0.00 0.00 -0.11 0.00 0.00 41.96 40.71 1py4 s TYR 78 CO -0.00 0.13 0.12 0.00 -1.11 0.00 0.00 175.55 174.68 1py4 s ALA 79 N -0.87 -0.22 -0.27 3.71 0.00 0.13 0.22 121.76 124.46 1py4 s ALA 79 Ca 0.08 -0.30 -0.08 0.00 0.00 0.00 0.00 51.96 51.66 1py4 s ALA 79 Cb -0.09 0.16 -0.03 0.00 0.00 0.00 0.00 23.12 23.17 1py4 s ALA 79 CO 0.02 -0.24 0.11 0.00 0.00 0.00 0.00 175.76 175.64 1py4 s ARG 81 N 1.64 4.13 -0.12 0.00 3.52 0.49 0.41 118.95 129.02 1py4 s ARG 81 Ca 0.06 0.32 0.02 0.00 -0.13 0.00 0.00 55.73 56.00 1py4 s ARG 81 Cb -0.16 -3.59 -0.00 0.00 -1.56 0.00 0.00 34.95 29.64 1py4 s ARG 81 CO 0.05 -0.20 -0.19 0.08 -0.81 0.00 0.00 175.30 174.23 1py4 s VAL 82 N 1.83 2.47 -0.04 7.11 1.01 0.92 0.16 120.40 133.87 1py4 s VAL 82 Ca 0.21 -0.86 0.06 0.00 0.00 0.00 0.00 61.98 61.39 1py4 s VAL 82 Cb -0.15 -2.00 -0.02 0.00 0.00 0.00 0.00 36.38 34.21 1py4 s VAL 82 CO 0.09 0.54 -0.21 0.21 0.00 0.00 0.00 175.10 175.73 1py4 s ASN 83 N 0.49 3.41 -0.10 3.32 3.04 0.24 -0.10 114.94 125.25 1py4 s ASN 83 Ca -0.13 -0.38 -0.26 0.00 0.04 0.00 0.00 52.86 52.13 1py4 s ASN 83 Cb -0.17 -0.64 0.06 0.00 -1.54 0.00 0.00 41.25 38.96 1py4 s ASN 83 CO 0.05 0.31 0.61 -2.28 -3.04 0.00 0.00 177.10 172.75 1py4 s HIS 84 N -0.54 -0.60 0.63 0.43 2.46 -1.26 -0.23 115.29 116.19 1py4 s HIS 84 Ca 0.07 1.16 0.34 0.00 0.47 0.00 0.00 55.06 57.11 1py4 s HIS 84 Cb -0.11 0.31 1.92 0.00 -0.13 0.00 0.00 32.58 34.57 1py4 s HIS 84 CO 0.01 -0.50 2.16 0.28 -2.47 0.00 0.00 174.74 174.21 1py4 h VAL 85 N 3.45 0.21 0.00 0.89 2.07 -1.95 0.35 116.25 121.27 1py4 h VAL 85 Ca -0.28 0.00 -0.13 0.00 0.82 0.00 0.00 66.70 67.11 1py4 h VAL 85 Cb 1.15 0.86 -0.02 0.00 -1.52 0.00 0.00 31.29 31.76 1py4 h VAL 85 CO 0.31 0.00 -0.63 0.71 0.02 0.00 0.00 177.57 177.98 1py4 h THR 86 N 0.00 1.08 -3.40 2.57 1.35 -1.94 -3.43 112.91 109.14 1py4 h THR 86 Ca 0.03 -2.53 -0.60 0.00 -0.55 0.00 0.00 66.41 62.76 1py4 h THR 86 Cb 0.34 2.53 -0.12 0.00 -1.73 0.00 0.00 68.15 69.18 1py4 h THR 86 CO -0.00 0.62 -0.38 -0.76 -0.25 0.00 0.00 175.52 174.74 1py4 s LEU 87 N -6.53 4.19 0.00 3.87 1.43 0.12 -5.00 118.68 116.76 1py4 s LEU 87 Ca 0.03 0.34 0.00 0.00 -1.03 0.00 0.00 54.13 53.48 1py4 s LEU 87 Cb 0.08 -2.27 0.00 0.00 0.03 0.00 0.00 46.19 44.03 1py4 s LEU 87 CO 0.76 0.07 0.29 -1.20 0.23 0.00 0.00 176.35 176.51 1py4 n SER 88 N 3.92 0.00 -4.93 2.29 7.64 -1.26 -4.66 113.62 116.61 1py4 n SER 88 Ca -0.13 0.29 -0.28 0.00 1.01 0.00 0.00 58.87 59.76 1py4 n SER 88 Cb 0.52 0.00 -0.03 0.00 -1.01 0.00 0.00 64.21 63.68 1py4 n SER 88 CO 0.00 0.00 0.00 -1.10 -3.01 0.00 0.00 175.04 170.93 1py4 s GLN 89 N -0.59 3.45 0.43 1.43 1.11 -1.26 -5.01 119.66 119.22 1py4 s GLN 89 Ca 0.00 -0.51 -0.24 0.00 0.01 0.00 0.00 55.36 54.62 1py4 s GLN 89 Cb 0.00 -2.97 -0.10 0.00 -1.01 0.00 0.00 33.01 28.93 1py4 s GLN 89 CO 0.00 0.54 1.04 -2.30 0.01 0.00 0.00 175.29 174.57 1py4 n PRO 90 N -0.28 1.39 -3.53 2.91 -0.02 -1.26 -4.96 135.00 129.25 1py4 n PRO 90 Ca -0.06 0.50 -0.37 0.00 -2.02 0.00 0.00 63.50 61.55 1py4 n PRO 90 Cb 0.53 -2.08 -0.06 0.00 -0.02 0.00 0.00 33.50 31.86 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 -2.07 4.08 -0.28 -0.52 2.20 0.85 -4.90 119.74 119.10 1py4 s LYS 91 Ca 0.64 0.21 -0.07 0.00 -0.36 0.00 0.00 55.97 56.39 1py4 s LYS 91 Cb -0.54 -3.34 -0.00 0.00 -1.51 0.00 0.00 37.83 32.43 1py4 s LYS 91 CO 0.56 0.41 0.08 0.42 -0.36 0.00 0.00 175.35 176.47 1py4 s ILE 92 N -0.11 4.09 -0.21 5.43 1.09 -1.26 -0.05 121.20 130.18 1py4 s ILE 92 Ca 0.20 -0.51 -0.03 0.00 -1.10 0.00 0.00 60.65 59.21 1py4 s ILE 92 Cb -0.14 -3.04 -0.00 0.00 -1.06 0.00 0.00 42.46 38.22 1py4 s ILE 92 CO 0.07 0.17 -0.08 -0.69 -0.10 0.00 0.00 174.94 174.31 1py4 s VAL 93 N 1.54 3.09 -0.06 2.92 1.01 1.39 -4.90 120.40 125.40 1py4 s VAL 93 Ca 0.04 -0.59 -0.20 0.00 0.00 0.00 0.00 61.98 61.23 1py4 s VAL 93 Cb -0.16 -2.39 -0.05 0.00 0.00 0.00 0.00 36.38 33.78 1py4 s VAL 93 CO 0.03 0.45 0.55 -1.59 0.00 0.00 0.00 175.10 174.54 1py4 s LYS 94 N 1.36 4.32 -0.25 2.72 -2.85 -1.26 0.29 119.74 124.07 1py4 s LYS 94 Ca 0.05 0.62 -0.28 0.00 -1.00 0.00 0.00 55.97 55.35 1py4 s LYS 94 Cb -0.14 -3.39 -0.04 0.00 -2.06 0.00 0.00 37.83 32.21 1py4 s LYS 94 CO -0.05 0.26 1.93 -0.46 0.10 0.00 0.00 175.35 177.13 1py4 s TRP 95 N 0.21 1.59 0.00 1.78 -0.00 0.59 -4.94 118.94 118.18 1py4 s TRP 95 Ca 0.29 0.50 0.00 0.00 -0.00 0.00 0.00 56.10 56.89 1py4 s TRP 95 Cb -0.17 -4.05 0.00 0.00 -0.00 0.00 0.00 33.47 29.26 1py4 s TRP 95 CO 0.14 -3.54 0.00 -3.47 -0.00 0.00 0.00 176.95 170.08 1py4 n ASP 96 N 10.26 0.00 0.00 5.86 2.03 -1.26 -4.64 116.55 128.80 1py4 n ASP 96 Ca 0.24 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.55 1py4 n ASP 96 Cb 0.45 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.85 1py4 n ASP 96 CO 0.00 0.00 0.00 -2.11 -1.92 0.00 0.00 177.20 173.17