#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pye s ILE 1 N 0.00 1.18 -0.02 2.02 -1.09 -1.26 -5.12 121.20 116.90 2pye s ILE 1 Ca 0.00 -1.36 0.08 0.00 -2.23 0.00 0.00 60.65 57.14 2pye s ILE 1 Cb 0.00 -1.74 -0.02 0.00 -1.58 0.00 0.00 42.46 39.12 2pye s ILE 1 CO 0.00 -0.45 -0.26 -1.10 -1.23 0.00 0.00 174.94 171.90 2pye s GLN 2 N 1.50 2.14 -0.06 2.79 -0.21 -1.26 -4.70 119.66 119.85 2pye s GLN 2 Ca 0.04 -0.92 0.01 0.00 0.02 0.00 0.00 55.36 54.52 2pye s GLN 2 Cb -0.18 -2.03 0.02 0.00 1.00 0.00 0.00 33.01 31.82 2pye s GLN 2 CO -0.15 0.53 -0.08 -0.98 -2.12 0.00 0.00 175.29 172.49 2pye s ARG 3 N -0.55 1.25 0.29 2.91 1.70 -0.89 -4.94 118.95 118.72 2pye s ARG 3 Ca 0.08 -0.25 -0.29 0.00 -0.47 0.00 0.00 55.73 54.80 2pye s ARG 3 Cb -0.10 -1.13 -0.10 0.00 -0.57 0.00 0.00 34.95 33.05 2pye s ARG 3 CO -0.00 -0.04 1.29 -0.08 -1.08 0.00 0.00 175.30 175.38 2pye s THR 4 N 0.85 2.92 0.62 4.99 -1.32 -1.26 -2.06 115.64 120.37 2pye s THR 4 Ca -0.12 0.87 -0.16 0.00 -1.21 0.00 0.00 61.69 61.07 2pye s THR 4 Cb -0.15 -3.55 -0.02 0.00 -1.51 0.00 0.00 72.50 67.27 2pye s THR 4 CO 0.01 0.18 1.12 -2.16 -2.21 0.00 0.00 174.62 171.57 2pye s PRO 5 N -1.26 2.98 -0.03 7.08 0.04 -1.26 -4.47 135.00 138.08 2pye s PRO 5 Ca 0.51 1.47 -0.05 0.00 0.04 0.00 0.00 61.00 62.97 2pye s PRO 5 Cb -0.38 -1.97 -0.04 0.00 0.04 0.00 0.00 34.50 32.15 2pye s PRO 5 CO 0.47 -1.12 0.19 0.15 0.04 0.00 0.00 177.00 176.74 2pye s LYS 6 N -3.82 3.47 0.02 4.56 1.02 0.13 -4.93 119.74 120.19 2pye s LYS 6 Ca 0.69 -0.21 0.04 0.00 0.02 0.00 0.00 55.97 56.51 2pye s LYS 6 Cb -0.22 -3.12 -0.02 0.00 -0.52 0.00 0.00 37.83 33.96 2pye s LYS 6 CO 0.37 0.70 -0.13 0.42 -0.92 0.00 0.00 175.35 175.79 2pye s ILE 7 N -1.24 1.01 -0.08 2.17 1.01 -1.26 -1.95 121.20 120.86 2pye s ILE 7 Ca 0.24 -0.77 -0.03 0.00 0.00 0.00 0.00 60.65 60.08 2pye s ILE 7 Cb -0.13 -0.89 0.04 0.00 0.01 0.00 0.00 42.46 41.50 2pye s ILE 7 CO 0.14 0.11 0.17 -1.10 0.00 0.00 0.00 174.94 174.27 2pye s GLN 8 N -0.76 0.10 -0.09 2.79 -0.21 -1.08 -5.00 119.66 115.42 2pye s GLN 8 Ca 0.03 0.46 -0.01 0.00 0.02 0.00 0.00 55.36 55.86 2pye s GLN 8 Cb -0.06 -0.18 -0.03 0.00 1.00 0.00 0.00 33.01 33.74 2pye s GLN 8 CO 0.00 -0.20 -0.05 0.08 -2.12 0.00 0.00 175.29 173.00 2pye s VAL 9 N 1.50 3.82 0.08 1.09 1.01 -1.26 -0.82 120.40 125.81 2pye s VAL 9 Ca -0.06 -0.42 -0.26 0.00 0.00 0.00 0.00 61.98 61.24 2pye s VAL 9 Cb -0.11 -2.59 0.09 0.00 0.00 0.00 0.00 36.38 33.76 2pye s VAL 9 CO -0.07 0.58 1.15 -0.72 0.00 0.00 0.00 175.10 176.04 2pye s TYR 10 N -0.55 0.01 0.10 5.22 1.13 -0.78 -4.71 117.35 117.77 2pye s TYR 10 Ca 0.08 -0.26 0.04 0.00 -1.41 0.00 0.00 57.07 55.53 2pye s TYR 10 Cb -0.12 0.62 -0.04 0.00 -1.10 0.00 0.00 41.96 41.32 2pye s TYR 10 CO 0.02 -0.60 0.06 -1.54 -2.51 0.00 0.00 175.55 170.98 2pye s SER 11 N -3.37 5.31 0.11 -0.18 1.04 -1.26 0.18 113.70 115.53 2pye s SER 11 Ca 0.21 -0.11 -0.18 0.00 0.48 0.00 0.00 55.95 56.35 2pye s SER 11 Cb -0.00 -1.35 -0.05 0.00 0.10 0.00 0.00 66.02 64.72 2pye s SER 11 CO 0.01 0.15 1.66 -0.09 0.98 0.00 0.00 173.24 175.96 2pye h ARG 12 N 3.16 0.44 -6.25 4.02 2.43 -1.80 -3.44 114.38 112.94 2pye h ARG 12 Ca -0.47 -0.08 -0.57 0.00 -0.81 0.00 0.00 59.98 58.05 2pye h ARG 12 Cb 1.17 -0.07 -0.10 0.00 -0.42 0.00 0.00 29.97 30.54 2pye h ARG 12 CO 0.63 0.45 -0.66 -1.01 -1.51 0.00 0.00 179.97 177.87 2pye s HIS 13 N -5.58 2.68 0.22 2.20 3.76 -1.26 -5.07 115.29 112.25 2pye s HIS 13 Ca -0.13 -0.22 -0.31 0.00 -0.15 0.00 0.00 55.06 54.24 2pye s HIS 13 Cb 0.09 -1.21 -0.14 0.00 1.11 0.00 0.00 32.58 32.42 2pye s HIS 13 CO 0.73 0.60 1.29 -2.30 -0.85 0.00 0.00 174.74 174.21 2pye n PRO 14 N -0.70 1.70 -2.21 8.40 -0.02 -1.26 -4.90 135.00 136.02 2pye n PRO 14 Ca -0.07 0.60 -0.42 0.00 -2.02 0.00 0.00 63.50 61.60 2pye n PRO 14 Cb 0.58 -2.19 -0.03 0.00 -0.02 0.00 0.00 33.50 31.85 2pye n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2pye s ALA 15 N -0.21 3.55 -0.18 3.55 0.00 -1.26 -5.02 121.76 122.19 2pye s ALA 15 Ca 0.69 1.09 -0.04 0.00 0.00 0.00 0.00 51.96 53.70 2pye s ALA 15 Cb -0.72 -3.51 0.08 0.00 0.00 0.00 0.00 23.12 18.97 2pye s ALA 15 CO 0.52 -0.57 0.18 -1.21 0.00 0.00 0.00 175.76 174.68 2pye s GLU 16 N 0.62 0.14 0.18 0.00 2.02 -1.26 -5.13 118.70 115.27 2pye s GLU 16 Ca 0.61 0.18 -0.32 0.00 0.02 0.00 0.00 54.97 55.45 2pye s GLU 16 Cb -0.36 -1.25 -0.15 0.00 0.10 0.00 0.00 34.13 32.47 2pye s GLU 16 CO 0.33 -0.61 1.15 0.09 0.02 0.00 0.00 175.26 176.24 2pye n ASN 17 N 5.31 1.36 0.00 -0.19 3.02 -1.26 -1.89 115.26 121.61 2pye n ASN 17 Ca -0.06 1.14 0.00 0.00 -0.03 0.00 0.00 54.58 55.64 2pye n ASN 17 Cb 0.49 -1.23 0.00 0.00 -0.61 0.00 0.00 39.78 38.44 2pye n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2pye n GLY 18 N 1.96 0.80 3.51 7.41 0.00 -0.54 -5.01 105.19 113.32 2pye n GLY 18 Ca 0.14 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.84 2pye n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2pye s LYS 19 N -0.05 2.41 0.46 1.61 1.02 -0.79 -5.03 119.74 119.37 2pye s LYS 19 Ca 0.00 -0.77 -0.23 0.00 0.02 0.00 0.00 55.97 54.99 2pye s LYS 19 Cb 0.00 -2.38 -0.08 0.00 -0.52 0.00 0.00 37.83 34.86 2pye s LYS 19 CO 0.00 0.60 1.13 0.45 -0.92 0.00 0.00 175.35 176.60 2pye s SER 20 N -1.14 6.26 0.02 2.83 0.15 -1.26 -4.01 113.70 116.54 2pye s SER 20 Ca 0.14 2.20 -0.01 0.00 0.70 0.00 0.00 55.95 58.99 2pye s SER 20 Cb -0.11 -2.59 0.00 0.00 -1.71 0.00 0.00 66.02 61.61 2pye s SER 20 CO 0.04 -0.85 0.03 -3.20 1.20 0.00 0.00 173.24 170.46 2pye n ASN 21 N -0.53 -0.09 -4.08 5.45 4.05 0.69 -4.99 115.26 115.75 2pye n ASN 21 Ca 0.07 -1.07 -0.26 0.00 0.45 0.00 0.00 54.58 53.77 2pye n ASN 21 Cb 0.49 0.15 -0.16 0.00 1.23 0.00 0.00 39.78 41.49 2pye n ASN 21 CO 0.00 0.00 0.00 -0.36 -3.05 0.00 0.00 177.26 173.85 2pye s PHE 22 N -7.76 1.66 -0.25 1.20 0.40 -1.26 -1.16 117.98 110.81 2pye s PHE 22 Ca 0.01 -0.57 -0.15 0.00 -0.60 0.00 0.00 56.93 55.61 2pye s PHE 22 Cb -0.00 -1.16 -0.04 0.00 0.51 0.00 0.00 43.02 42.33 2pye s PHE 22 CO 0.01 -0.25 0.38 -1.17 0.70 0.00 0.00 175.22 174.89 2pye s LEU 23 N 0.39 4.08 0.10 -0.37 2.96 0.15 -2.02 118.68 123.98 2pye s LEU 23 Ca -0.11 0.37 0.05 0.00 -0.22 0.00 0.00 54.13 54.22 2pye s LEU 23 Cb -0.14 -2.46 -0.04 0.00 0.50 0.00 0.00 46.19 44.05 2pye s LEU 23 CO 0.04 -0.15 0.01 0.20 -1.32 0.00 0.00 176.35 175.13 2pye s ASN 24 N 1.42 5.07 -0.15 3.68 0.02 0.13 -1.53 114.94 123.56 2pye s ASN 24 Ca 0.16 -0.18 -0.05 0.00 -1.02 0.00 0.00 52.86 51.78 2pye s ASN 24 Cb -0.15 -1.21 0.06 0.00 0.02 0.00 0.00 41.25 39.96 2pye s ASN 24 CO 0.09 0.16 0.08 0.00 0.02 0.00 0.00 177.10 177.45 2pye s TYR 26 N 2.14 3.28 -0.19 0.00 5.04 -0.00 -0.77 117.35 126.85 2pye s TYR 26 Ca 0.02 -1.20 -0.09 0.00 -2.44 0.00 0.00 57.07 53.36 2pye s TYR 26 Cb -0.15 -2.74 -0.05 0.00 0.35 0.00 0.00 41.96 39.36 2pye s TYR 26 CO -0.08 -0.75 0.11 0.14 -1.34 0.00 0.00 175.55 173.63 2pye s VAL 27 N 1.51 5.24 0.25 3.14 -7.23 -0.37 -2.63 120.40 120.31 2pye s VAL 27 Ca 0.03 0.13 -0.14 0.00 -1.81 0.00 0.00 61.98 60.18 2pye s VAL 27 Cb -0.21 -3.37 0.00 0.00 0.56 0.00 0.00 36.38 33.35 2pye s VAL 27 CO 0.05 0.46 0.51 -0.94 -0.31 0.00 0.00 175.10 174.87 2pye s SER 28 N 0.23 -0.12 -0.78 4.85 1.04 -0.82 -0.29 113.70 117.81 2pye s SER 28 Ca 0.07 -0.86 0.00 0.00 0.48 0.00 0.00 55.95 55.64 2pye s SER 28 Cb -0.11 0.60 0.00 0.00 0.10 0.00 0.00 66.02 66.61 2pye s SER 28 CO -0.01 -1.16 0.00 0.61 0.98 0.00 0.00 173.24 173.66 2pye n GLY 29 N -0.39 0.44 3.58 7.32 0.00 -0.39 0.19 105.19 115.94 2pye n GLY 29 Ca -0.02 -0.59 -0.24 0.00 0.00 0.00 0.00 46.02 45.16 2pye n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2pye s PHE 30 N -2.37 2.51 -0.28 1.61 -0.71 -1.22 -4.44 117.98 113.09 2pye s PHE 30 Ca 0.00 -0.33 -0.20 0.00 -1.04 0.00 0.00 56.93 55.37 2pye s PHE 30 Cb 0.00 -1.21 0.08 0.00 -1.21 0.00 0.00 43.02 40.68 2pye s PHE 30 CO 0.00 0.61 0.74 -1.58 -1.34 0.00 0.00 175.22 173.66 2pye s HIS 31 N -2.45 -0.90 1.06 3.49 2.46 -0.88 -0.96 115.29 117.12 2pye s HIS 31 Ca 0.32 1.93 -0.17 0.00 0.47 0.00 0.00 55.06 57.62 2pye s HIS 31 Cb -0.04 0.47 0.23 0.00 -0.13 0.00 0.00 32.58 33.11 2pye s HIS 31 CO 0.18 -0.44 1.19 -1.25 -2.47 0.00 0.00 174.74 171.94 2pye s PRO 32 N 1.09 -0.10 0.44 2.88 0.04 -1.26 -2.08 135.00 136.00 2pye s PRO 32 Ca -0.06 -0.10 0.30 0.00 0.04 0.00 0.00 61.00 61.19 2pye s PRO 32 Cb -0.05 -1.73 1.26 0.00 0.04 0.00 0.00 34.50 34.02 2pye s PRO 32 CO -0.11 -2.96 1.89 0.66 0.04 0.00 0.00 177.00 176.51 2pye h SER 33 N -2.04 0.00 -2.61 6.66 4.64 -1.99 -3.44 113.55 114.77 2pye h SER 33 Ca -0.46 0.00 -0.56 0.00 -0.47 0.00 0.00 61.79 60.30 2pye h SER 33 Cb 1.28 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.36 2pye h SER 33 CO 0.41 0.00 1.19 -0.62 -0.87 0.00 0.00 176.83 176.94 2pye s ASP 34 N -5.07 6.29 -0.09 4.97 3.68 -1.26 -4.95 116.67 120.23 2pye s ASP 34 Ca 0.02 1.83 -0.10 0.00 2.13 0.00 0.00 52.55 56.42 2pye s ASP 34 Cb 0.09 -2.53 0.03 0.00 -1.45 0.00 0.00 42.92 39.06 2pye s ASP 34 CO 0.47 -1.30 0.27 -0.51 0.13 0.00 0.00 175.17 174.23 2pye s ILE 35 N 5.43 0.01 -0.23 4.11 2.07 -1.26 -4.59 121.20 126.75 2pye s ILE 35 Ca 0.77 -0.09 -0.05 0.00 -1.41 0.00 0.00 60.65 59.87 2pye s ILE 35 Cb -0.29 -0.42 -0.01 0.00 0.13 0.00 0.00 42.46 41.87 2pye s ILE 35 CO 0.31 -0.05 -0.01 -0.70 -1.91 0.00 0.00 174.94 172.59 2pye s GLU 36 N -0.10 3.47 -0.06 3.50 2.12 -0.69 -4.99 118.70 121.95 2pye s GLU 36 Ca -0.02 -0.58 0.02 0.00 0.36 0.00 0.00 54.97 54.75 2pye s GLU 36 Cb -0.03 -3.11 0.01 0.00 0.26 0.00 0.00 34.13 31.26 2pye s GLU 36 CO 0.01 -0.19 -0.11 0.08 -0.54 0.00 0.00 175.26 174.50 2pye s VAL 37 N 1.52 1.06 0.07 3.70 1.01 -1.26 -0.67 120.40 125.84 2pye s VAL 37 Ca 0.06 -0.44 0.05 0.00 0.00 0.00 0.00 61.98 61.65 2pye s VAL 37 Cb -0.14 -0.98 -0.03 0.00 0.00 0.00 0.00 36.38 35.23 2pye s VAL 37 CO -0.01 0.34 -0.13 -1.81 0.00 0.00 0.00 175.10 173.49 2pye s ASP 38 N 0.69 1.58 -0.16 3.32 1.01 0.11 -5.00 116.67 118.23 2pye s ASP 38 Ca -0.14 -0.63 -0.04 0.00 0.71 0.00 0.00 52.55 52.45 2pye s ASP 38 Cb -0.16 -0.04 -0.03 0.00 1.01 0.00 0.00 42.92 43.71 2pye s ASP 38 CO 0.03 -0.11 -0.04 -0.76 0.21 0.00 0.00 175.17 174.51 2pye s LEU 39 N -1.81 3.24 0.11 1.23 1.43 -1.26 -0.69 118.68 120.93 2pye s LEU 39 Ca -0.02 -0.13 0.06 0.00 -1.03 0.00 0.00 54.13 53.00 2pye s LEU 39 Cb -0.09 -1.78 -0.04 0.00 0.03 0.00 0.00 46.19 44.31 2pye s LEU 39 CO 0.02 0.16 -0.01 -0.76 0.23 0.00 0.00 176.35 175.99 2pye s LEU 40 N 0.39 3.37 -0.22 1.79 1.02 0.37 -0.25 118.68 125.15 2pye s LEU 40 Ca -0.04 -0.26 -0.03 0.00 0.02 0.00 0.00 54.13 53.82 2pye s LEU 40 Cb -0.14 -2.09 0.07 0.00 0.02 0.00 0.00 46.19 44.04 2pye s LEU 40 CO 0.03 0.15 0.07 -0.75 0.02 0.00 0.00 176.35 175.87 2pye s LYS 41 N -2.46 0.50 -1.36 1.70 2.20 0.51 -2.26 119.74 118.57 2pye s LYS 41 Ca 0.26 -0.48 -0.07 0.00 -0.36 0.00 0.00 55.97 55.31 2pye s LYS 41 Cb -0.11 -1.92 0.02 0.00 -1.51 0.00 0.00 37.83 34.31 2pye s LYS 41 CO 0.18 -0.75 1.08 0.09 -0.36 0.00 0.00 175.35 175.59 2pye n ASN 42 N 5.08 -4.86 0.00 1.43 3.02 0.78 -2.69 115.26 118.02 2pye n ASN 42 Ca -0.07 -0.62 0.00 0.00 -0.03 0.00 0.00 54.58 53.86 2pye n ASN 42 Cb 0.46 -4.77 0.00 0.00 -0.61 0.00 0.00 39.78 34.86 2pye n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2pye n GLY 43 N -1.75 1.90 3.75 7.41 0.00 -1.26 -5.01 105.19 110.23 2pye n GLY 43 Ca -0.07 -0.35 -0.41 0.00 0.00 0.00 0.00 46.02 45.19 2pye n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2pye s GLU 44 N 0.00 4.55 0.38 1.61 2.02 -1.09 -4.89 118.70 121.28 2pye s GLU 44 Ca 0.00 1.84 -0.23 0.00 0.02 0.00 0.00 54.97 56.60 2pye s GLU 44 Cb 0.00 -3.22 -0.10 0.00 0.10 0.00 0.00 34.13 30.91 2pye s GLU 44 CO 0.00 0.03 0.95 -0.98 0.02 0.00 0.00 175.26 175.29 2pye s ARG 45 N -0.74 4.37 0.14 1.61 1.70 -1.26 -0.36 118.95 124.41 2pye s ARG 45 Ca 0.49 1.23 -0.24 0.00 -0.47 0.00 0.00 55.73 56.74 2pye s ARG 45 Cb -0.32 -2.46 -0.08 0.00 -0.57 0.00 0.00 34.95 31.52 2pye s ARG 45 CO 0.39 0.09 0.74 0.42 -1.08 0.00 0.00 175.30 175.86 2pye s ILE 46 N -1.91 4.45 -0.05 4.99 1.01 0.65 -4.90 121.20 125.43 2pye s ILE 46 Ca 0.57 1.62 -0.16 0.00 0.00 0.00 0.00 60.65 62.68 2pye s ILE 46 Cb -0.14 -4.10 -0.11 0.00 0.01 0.00 0.00 42.46 38.12 2pye s ILE 46 CO 0.18 0.52 0.66 -0.33 0.00 0.00 0.00 174.94 175.97 2pye h GLU 47 N 4.43 -0.30 -4.86 2.79 5.08 -1.96 -3.42 114.58 116.34 2pye h GLU 47 Ca -0.47 0.02 -0.71 0.00 -1.00 0.00 0.00 59.36 57.19 2pye h GLU 47 Cb 1.21 0.07 -0.18 0.00 0.50 0.00 0.00 28.75 30.34 2pye h GLU 47 CO 0.66 -0.01 1.01 0.15 -1.00 0.00 0.00 179.01 179.82 2pye s LYS 48 N -3.09 3.80 -0.13 2.33 -0.14 -1.26 -4.98 119.74 116.27 2pye s LYS 48 Ca -0.09 -2.12 0.02 0.00 -1.36 0.00 0.00 55.97 52.41 2pye s LYS 48 Cb 0.00 -4.95 -0.00 0.00 -1.68 0.00 0.00 37.83 31.20 2pye s LYS 48 CO 0.33 -1.75 -0.19 0.08 -0.76 0.00 0.00 175.35 173.06 2pye s VAL 49 N 2.13 2.40 0.38 3.17 1.01 -1.26 -4.76 120.40 123.47 2pye s VAL 49 Ca 0.36 -0.88 0.08 0.00 0.00 0.00 0.00 61.98 61.54 2pye s VAL 49 Cb -0.04 -1.98 -0.03 0.00 0.00 0.00 0.00 36.38 34.33 2pye s VAL 49 CO -0.06 0.54 0.26 -1.61 0.00 0.00 0.00 175.10 174.23 2pye s GLU 50 N 0.62 2.47 0.14 2.72 2.02 -0.98 -4.94 118.70 120.76 2pye s GLU 50 Ca -0.10 -1.55 -0.10 0.00 0.02 0.00 0.00 54.97 53.24 2pye s GLU 50 Cb -0.16 -2.27 -0.00 0.00 0.10 0.00 0.00 34.13 31.80 2pye s GLU 50 CO 0.03 -0.04 0.28 -3.38 0.02 0.00 0.00 175.26 172.17 2pye s HIS 51 N -2.45 0.24 1.01 1.61 -3.43 -1.26 -1.36 115.29 109.65 2pye s HIS 51 Ca 0.42 -0.62 -0.15 0.00 -0.80 0.00 0.00 55.06 53.91 2pye s HIS 51 Cb -0.02 0.00 0.20 0.00 -1.43 0.00 0.00 32.58 31.33 2pye s HIS 51 CO 0.25 -0.68 1.18 -1.54 -2.00 0.00 0.00 174.74 171.95 2pye s SER 52 N -2.92 2.63 -0.05 7.38 1.04 -0.71 -4.98 113.70 116.08 2pye s SER 52 Ca 0.12 0.66 -0.26 0.00 0.48 0.00 0.00 55.95 56.96 2pye s SER 52 Cb 0.03 -0.99 -0.03 0.00 0.10 0.00 0.00 66.02 65.13 2pye s SER 52 CO -0.04 -3.07 0.80 -1.81 0.98 0.00 0.00 173.24 170.09 2pye s ASP 53 N -4.24 7.10 -0.14 7.02 1.01 -1.26 -4.81 116.67 121.35 2pye s ASP 53 Ca 0.69 1.33 -0.38 0.00 0.71 0.00 0.00 52.55 54.91 2pye s ASP 53 Cb -0.10 -2.46 -0.15 0.00 1.01 0.00 0.00 42.92 41.22 2pye s ASP 53 CO 0.54 -0.18 1.70 -0.11 0.21 0.00 0.00 175.17 177.33 2pye n LEU 54 N 3.93 2.57 -4.23 1.23 7.94 -1.26 -4.97 117.00 122.21 2pye n LEU 54 Ca 0.01 1.06 -0.16 0.00 -1.11 0.00 0.00 56.01 55.81 2pye n LEU 54 Cb 0.51 -1.22 -0.09 0.00 0.53 0.00 0.00 43.42 43.15 2pye n LEU 54 CO 0.49 -0.43 -0.15 -0.55 -1.11 0.00 0.00 177.39 175.64 2pye s SER 55 N 3.00 0.94 0.16 1.96 0.15 -1.25 -5.06 113.70 113.60 2pye s SER 55 Ca 0.93 -1.57 -0.06 0.00 0.70 0.00 0.00 55.95 55.95 2pye s SER 55 Cb -0.93 0.49 -0.02 0.00 -1.71 0.00 0.00 66.02 63.84 2pye s SER 55 CO 0.57 -0.98 0.22 0.72 1.20 0.00 0.00 173.24 174.98 2pye s PHE 56 N -3.75 0.57 0.58 3.44 -0.12 -1.26 -2.35 117.98 115.09 2pye s PHE 56 Ca 0.39 -0.93 0.03 0.00 -0.05 0.00 0.00 56.93 56.37 2pye s PHE 56 Cb 0.04 -0.19 0.06 0.00 -0.63 0.00 0.00 43.02 42.30 2pye s PHE 56 CO 0.20 -0.68 0.81 -1.12 -0.05 0.00 0.00 175.22 174.39 2pye s SER 57 N -3.01 5.05 0.30 1.98 0.01 0.08 -4.97 113.70 113.14 2pye s SER 57 Ca 0.21 -0.27 0.06 0.00 1.31 0.00 0.00 55.95 57.26 2pye s SER 57 Cb 0.04 -0.46 0.77 0.00 0.21 0.00 0.00 66.02 66.59 2pye s SER 57 CO 0.02 -1.32 1.74 0.50 0.41 0.00 0.00 173.24 174.59 2pye h LYS 58 N -0.01 0.58 -0.22 12.44 3.64 -2.03 0.11 116.57 131.09 2pye h LYS 58 Ca -0.39 -0.04 0.00 0.00 -1.27 0.00 0.00 60.65 58.96 2pye h LYS 58 Cb 1.29 -0.13 0.00 0.00 -0.41 0.00 0.00 32.23 32.97 2pye h LYS 58 CO 0.46 0.39 0.00 -0.40 -2.27 0.00 0.00 179.45 177.63 2pye n ASP 59 N -4.88 1.09 0.00 4.20 5.75 -1.26 -4.90 116.55 116.55 2pye n ASP 59 Ca 0.24 -2.01 0.00 0.00 -0.01 0.00 0.00 54.79 53.01 2pye n ASP 59 Cb 0.64 -0.14 0.00 0.00 -1.03 0.00 0.00 41.12 40.59 2pye n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 2pye n TRP 60 N 0.08 0.00 -2.52 2.11 7.02 0.02 -5.04 117.44 119.11 2pye n TRP 60 Ca 0.07 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.18 2pye n TRP 60 Cb 0.18 0.00 -0.04 0.00 -2.42 0.00 0.00 31.31 29.03 2pye n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 2pye s SER 61 N -3.07 6.74 0.42 -0.99 1.04 -1.26 -4.71 113.70 111.88 2pye s SER 61 Ca 0.00 2.06 -0.04 0.00 0.48 0.00 0.00 55.95 58.45 2pye s SER 61 Cb 0.00 -2.59 -0.04 0.00 0.10 0.00 0.00 66.02 63.49 2pye s SER 61 CO 0.00 -0.51 0.71 -0.36 0.98 0.00 0.00 173.24 174.06 2pye s PHE 62 N -1.64 3.53 -0.05 5.02 0.08 -0.13 -0.74 117.98 124.06 2pye s PHE 62 Ca 0.58 0.71 -0.06 0.00 0.12 0.00 0.00 56.93 58.28 2pye s PHE 62 Cb -0.23 -2.20 0.01 0.00 -0.57 0.00 0.00 43.02 40.03 2pye s PHE 62 CO 0.28 -0.13 0.15 1.52 -0.10 0.00 0.00 175.22 176.95 2pye s TYR 63 N -2.55 -0.13 -0.06 0.36 -0.85 -0.99 -1.27 117.35 111.87 2pye s TYR 63 Ca 0.46 0.31 -0.11 0.00 -0.52 0.00 0.00 57.07 57.20 2pye s TYR 63 Cb -0.10 0.04 0.02 0.00 0.38 0.00 0.00 41.96 42.30 2pye s TYR 63 CO 0.40 -0.12 0.27 -0.51 -1.52 0.00 0.00 175.55 174.07 2pye s LEU 64 N -0.21 0.98 -0.22 -3.49 1.43 0.60 -3.77 118.68 114.00 2pye s LEU 64 Ca -0.03 0.29 -0.02 0.00 -1.03 0.00 0.00 54.13 53.34 2pye s LEU 64 Cb -0.02 1.04 0.01 0.00 0.03 0.00 0.00 46.19 47.25 2pye s LEU 64 CO 0.00 -0.26 -0.09 -0.22 0.23 0.00 0.00 176.35 176.01 2pye s LEU 65 N -0.60 2.75 -0.12 1.79 2.96 -1.26 -1.23 118.68 122.97 2pye s LEU 65 Ca -0.07 -0.58 -0.05 0.00 -0.22 0.00 0.00 54.13 53.21 2pye s LEU 65 Cb -0.04 -1.65 -0.04 0.00 0.50 0.00 0.00 46.19 44.97 2pye s LEU 65 CO 0.02 -0.04 0.06 -0.31 -1.32 0.00 0.00 176.35 174.76 2pye s TYR 66 N 1.39 3.33 0.11 5.38 1.51 0.05 -1.75 117.35 127.38 2pye s TYR 66 Ca 0.04 0.29 -0.14 0.00 -1.01 0.00 0.00 57.07 56.25 2pye s TYR 66 Cb -0.14 -1.90 0.02 0.00 -0.11 0.00 0.00 41.96 39.83 2pye s TYR 66 CO -0.06 0.51 0.34 1.52 -1.11 0.00 0.00 175.55 176.74 2pye s TYR 67 N -0.70 -0.10 -0.12 2.71 1.13 -0.47 -0.47 117.35 119.34 2pye s TYR 67 Ca 0.12 -0.24 -0.30 0.00 -1.41 0.00 0.00 57.07 55.24 2pye s TYR 67 Cb -0.12 0.16 0.11 0.00 -1.10 0.00 0.00 41.96 41.01 2pye s TYR 67 CO 0.02 -0.64 0.88 -0.08 -2.51 0.00 0.00 175.55 173.22 2pye s THR 68 N -3.73 0.00 0.31 -3.49 -1.32 -0.58 -2.30 115.64 104.53 2pye s THR 68 Ca 0.03 0.00 -0.29 0.00 -1.21 0.00 0.00 61.69 60.22 2pye s THR 68 Cb 0.03 -1.00 -0.10 0.00 -1.51 0.00 0.00 72.50 69.91 2pye s THR 68 CO -0.11 0.00 1.41 -1.61 -2.21 0.00 0.00 174.62 172.09 2pye s GLU 69 N -1.15 4.26 0.17 7.08 8.01 -1.26 0.34 118.70 136.15 2pye s GLU 69 Ca -0.05 2.34 -0.16 0.00 0.01 0.00 0.00 54.97 57.11 2pye s GLU 69 Cb -0.00 -3.06 0.03 0.00 -4.31 0.00 0.00 34.13 26.79 2pye s GLU 69 CO 0.05 -0.36 0.46 -0.59 0.01 0.00 0.00 175.26 174.83 2pye s PHE 70 N -0.71 -0.10 -0.38 1.61 -0.71 -0.31 -4.81 117.98 112.56 2pye s PHE 70 Ca 0.54 -0.23 0.02 0.00 -1.04 0.00 0.00 56.93 56.22 2pye s PHE 70 Cb -0.42 0.31 0.11 0.00 -1.21 0.00 0.00 43.02 41.81 2pye s PHE 70 CO 0.52 -0.83 0.14 0.99 -1.34 0.00 0.00 175.22 174.69 2pye s THR 71 N -3.86 1.80 0.61 -4.49 2.01 -1.26 -0.22 115.64 110.22 2pye s THR 71 Ca 0.08 -2.32 -0.19 0.00 0.31 0.00 0.00 61.69 59.57 2pye s THR 71 Cb 0.00 -2.31 -0.03 0.00 0.01 0.00 0.00 72.50 70.18 2pye s THR 71 CO -0.06 -0.71 1.28 -2.16 -0.69 0.00 0.00 174.62 172.28 2pye s PRO 72 N 0.76 2.81 0.28 4.92 0.04 -1.26 -4.77 135.00 137.79 2pye s PRO 72 Ca 0.13 2.04 0.02 0.00 0.04 0.00 0.00 61.00 63.23 2pye s PRO 72 Cb -0.21 -1.97 -0.04 0.00 0.04 0.00 0.00 34.50 32.32 2pye s PRO 72 CO -0.09 -1.39 0.16 0.95 0.04 0.00 0.00 177.00 176.67 2pye s THR 73 N -1.43 0.25 0.22 1.26 -4.23 -1.26 -1.47 115.64 108.99 2pye s THR 73 Ca 0.79 -2.00 0.18 0.00 -1.18 0.00 0.00 61.69 59.47 2pye s THR 73 Cb -0.36 -2.52 0.12 0.00 1.34 0.00 0.00 72.50 71.07 2pye s THR 73 CO 0.40 0.00 1.75 -0.08 -0.54 0.00 0.00 174.62 176.14 2pye h GLU 74 N 2.32 0.00 0.00 3.99 4.81 -1.98 -3.36 114.58 120.35 2pye h GLU 74 Ca -0.34 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 58.89 2pye h GLU 74 Cb 1.25 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.63 2pye h GLU 74 CO 0.52 0.39 -1.43 1.63 -0.73 0.00 0.00 179.01 179.39 2pye n LYS 75 N -3.63 0.30 -2.32 1.92 5.02 -1.26 -5.00 118.16 113.19 2pye n LYS 75 Ca -0.01 -0.09 -0.41 0.00 -2.02 0.00 0.00 58.31 55.78 2pye n LYS 75 Cb 0.49 -1.22 -0.03 0.00 -0.02 0.00 0.00 35.03 34.25 2pye n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 2pye s ASP 76 N -3.08 7.00 -0.20 4.39 -0.00 -1.26 -5.02 116.67 118.51 2pye s ASP 76 Ca -0.03 2.26 -0.08 0.00 -0.00 0.00 0.00 52.55 54.70 2pye s ASP 76 Cb 0.06 -2.60 -0.04 0.00 -0.00 0.00 0.00 42.92 40.34 2pye s ASP 76 CO 0.39 -0.46 0.08 -1.61 -0.00 0.00 0.00 175.17 173.57 2pye s GLU 77 N 0.13 3.92 -0.06 8.23 2.02 -1.26 -4.73 118.70 126.95 2pye s GLU 77 Ca 0.56 -0.36 0.05 0.00 0.02 0.00 0.00 54.97 55.24 2pye s GLU 77 Cb -0.34 -3.28 -0.02 0.00 0.10 0.00 0.00 34.13 30.60 2pye s GLU 77 CO 0.35 0.15 -0.21 0.71 0.02 0.00 0.00 175.26 176.28 2pye s TYR 78 N 0.73 2.52 0.18 1.61 2.02 -1.26 -0.16 117.35 122.99 2pye s TYR 78 Ca 0.04 -0.53 -0.04 0.00 -0.37 0.00 0.00 57.07 56.17 2pye s TYR 78 Cb -0.13 -1.61 -0.03 0.00 -0.40 0.00 0.00 41.96 39.79 2pye s TYR 78 CO 0.02 -0.09 0.20 0.00 -1.57 0.00 0.00 175.55 174.11 2pye s ALA 79 N -0.33 0.65 -0.13 3.71 0.00 -0.96 0.73 121.76 125.44 2pye s ALA 79 Ca 0.02 -1.36 0.02 0.00 0.00 0.00 0.00 51.96 50.64 2pye s ALA 79 Cb -0.13 1.11 0.01 0.00 0.00 0.00 0.00 23.12 24.12 2pye s ALA 79 CO 0.02 -0.62 -0.20 0.00 0.00 0.00 0.00 175.76 174.96 2pye s ARG 81 N 0.87 3.81 0.02 0.00 3.52 0.13 -0.52 118.95 126.77 2pye s ARG 81 Ca -0.07 -0.43 0.06 0.00 -0.13 0.00 0.00 55.73 55.17 2pye s ARG 81 Cb -0.15 -3.14 -0.02 0.00 -1.56 0.00 0.00 34.95 30.07 2pye s ARG 81 CO -0.02 0.16 -0.19 0.08 -0.81 0.00 0.00 175.30 174.52 2pye s VAL 82 N 0.65 1.51 0.02 7.11 1.01 -0.30 -0.71 120.40 129.68 2pye s VAL 82 Ca 0.01 -1.00 0.02 0.00 0.00 0.00 0.00 61.98 61.01 2pye s VAL 82 Cb -0.14 -1.29 -0.01 0.00 0.00 0.00 0.00 36.38 34.94 2pye s VAL 82 CO 0.02 0.27 -0.06 0.21 0.00 0.00 0.00 175.10 175.54 2pye s ASN 83 N -0.85 0.64 0.20 3.32 2.47 0.16 -0.96 114.94 119.93 2pye s ASN 83 Ca 0.07 -0.29 -0.20 0.00 0.42 0.00 0.00 52.86 52.85 2pye s ASN 83 Cb -0.08 -0.01 0.04 0.00 -1.45 0.00 0.00 41.25 39.75 2pye s ASN 83 CO 0.01 -0.07 0.60 -2.28 -3.72 0.00 0.00 177.10 171.63 2pye s HIS 84 N -0.70 -0.27 0.42 0.43 5.65 -1.26 -1.70 115.29 117.87 2pye s HIS 84 Ca -0.04 -0.06 0.10 0.00 0.25 0.00 0.00 55.06 55.31 2pye s HIS 84 Cb -0.06 0.52 0.94 0.00 -1.18 0.00 0.00 32.58 32.81 2pye s HIS 84 CO 0.00 -0.97 2.03 -0.24 -0.65 0.00 0.00 174.74 174.90 2pye h VAL 85 N 2.09 1.01 -0.01 0.89 3.04 -1.95 -2.29 116.25 119.03 2pye h VAL 85 Ca -0.28 -0.17 -0.16 0.00 -1.01 0.00 0.00 66.70 65.08 2pye h VAL 85 Cb 1.27 0.49 -0.02 0.00 -2.01 0.00 0.00 31.29 31.02 2pye h VAL 85 CO 0.34 0.09 -0.74 0.71 -1.01 0.00 0.00 177.57 176.96 2pye h THR 86 N 0.48 1.49 -3.37 3.17 1.35 -1.92 -3.43 112.91 110.67 2pye h THR 86 Ca 0.21 -2.41 -0.59 0.00 -0.55 0.00 0.00 66.41 63.07 2pye h THR 86 Cb 0.21 2.30 -0.08 0.00 -1.73 0.00 0.00 68.15 68.84 2pye h THR 86 CO -0.05 0.70 0.61 -0.76 -0.25 0.00 0.00 175.52 175.77 2pye s LEU 87 N -7.50 4.02 0.31 3.87 1.43 -0.86 -4.89 118.68 115.06 2pye s LEU 87 Ca -0.02 0.84 0.26 0.00 -1.03 0.00 0.00 54.13 54.17 2pye s LEU 87 Cb 0.11 -3.30 0.75 0.00 0.03 0.00 0.00 46.19 43.78 2pye s LEU 87 CO 0.79 -0.75 1.74 0.77 0.23 0.00 0.00 176.35 179.13 2pye h SER 88 N 8.11 0.00 -3.79 2.29 4.64 -1.83 -3.41 113.55 119.55 2pye h SER 88 Ca -0.22 0.00 -0.33 0.00 -0.47 0.00 0.00 61.79 60.76 2pye h SER 88 Cb 1.08 0.00 -0.30 0.00 -0.31 0.00 0.00 62.40 62.87 2pye h SER 88 CO 0.96 0.00 -0.75 -1.58 -0.87 0.00 0.00 176.83 174.58 2pye s GLN 89 N -3.21 0.45 0.28 4.77 0.74 -1.26 -5.12 119.66 116.31 2pye s GLN 89 Ca 0.08 -0.14 -0.30 0.00 0.05 0.00 0.00 55.36 55.05 2pye s GLN 89 Cb 0.09 -0.46 -0.12 0.00 1.10 0.00 0.00 33.01 33.63 2pye s GLN 89 CO 0.59 0.05 1.63 -2.30 -0.55 0.00 0.00 175.29 174.71 2pye n PRO 90 N 3.24 2.76 -3.58 1.67 -0.02 -1.26 -4.95 135.00 132.86 2pye n PRO 90 Ca -0.16 0.98 -0.39 0.00 -2.02 0.00 0.00 63.50 61.91 2pye n PRO 90 Cb 0.56 -2.78 -0.11 0.00 -0.02 0.00 0.00 33.50 31.15 2pye n PRO 90 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2pye s ILE 92 N 1.70 5.36 -0.14 0.00 -1.09 -1.26 -1.15 121.20 124.63 2pye s ILE 92 Ca 0.06 0.38 -0.01 0.00 -2.23 0.00 0.00 60.65 58.85 2pye s ILE 92 Cb -0.17 -3.52 0.04 0.00 -1.58 0.00 0.00 42.46 37.22 2pye s ILE 92 CO 0.09 0.50 -0.04 -0.69 -1.23 0.00 0.00 174.94 173.57 2pye s VAL 93 N -0.24 0.93 0.46 2.92 1.01 0.32 -4.96 120.40 120.85 2pye s VAL 93 Ca 0.15 -0.42 -0.21 0.00 0.00 0.00 0.00 61.98 61.50 2pye s VAL 93 Cb -0.13 -1.09 -0.09 0.00 0.00 0.00 0.00 36.38 35.08 2pye s VAL 93 CO 0.03 0.19 1.02 -0.54 0.00 0.00 0.00 175.10 175.81 2pye s LYS 94 N 1.72 3.94 -0.09 2.72 1.02 -1.26 -0.32 119.74 127.47 2pye s LYS 94 Ca 0.02 1.34 -0.22 0.00 0.02 0.00 0.00 55.97 57.13 2pye s LYS 94 Cb -0.14 -2.18 -0.04 0.00 -0.52 0.00 0.00 37.83 34.95 2pye s LYS 94 CO -0.08 -0.31 0.64 -0.46 -0.92 0.00 0.00 175.35 174.23 2pye s TRP 95 N -1.97 3.54 -0.13 3.18 -0.00 0.22 -4.85 118.94 118.94 2pye s TRP 95 Ca 0.65 1.14 0.03 0.00 -0.00 0.00 0.00 56.10 57.91 2pye s TRP 95 Cb -0.16 -2.75 0.01 0.00 -0.00 0.00 0.00 33.47 30.57 2pye s TRP 95 CO 0.20 0.08 -0.22 0.34 -0.00 0.00 0.00 176.95 177.35 2pye s ASP 96 N 0.79 3.05 0.58 5.86 -1.08 -1.26 -4.70 116.67 119.91 2pye s ASP 96 Ca 0.34 -0.58 0.27 0.00 -0.52 0.00 0.00 52.55 52.06 2pye s ASP 96 Cb -0.17 -1.41 1.73 0.00 -1.46 0.00 0.00 42.92 41.61 2pye s ASP 96 CO 0.15 0.10 2.24 0.08 0.52 0.00 0.00 175.17 178.26 2pye h ARG 97 N 7.16 0.00 -0.89 4.34 0.11 -1.97 -2.42 114.38 120.72 2pye h ARG 97 Ca -0.29 0.00 -0.55 0.00 0.10 0.00 0.00 59.98 59.25 2pye h ARG 97 Cb 1.20 0.00 -0.29 0.00 1.11 0.00 0.00 29.97 32.00 2pye h ARG 97 CO 0.53 0.00 0.51 -3.47 0.10 0.00 0.00 179.97 177.64 2pye n ASP 98 N -3.96 5.38 0.00 0.08 2.03 -1.26 -4.76 116.55 114.06 2pye n ASP 98 Ca -0.03 -3.73 0.00 0.00 0.52 0.00 0.00 54.79 51.55 2pye n ASP 98 Cb 0.08 -0.82 0.00 0.00 -0.72 0.00 0.00 41.12 39.66 2pye n ASP 98 CO 0.00 0.00 0.00 0.23 -1.92 0.00 0.00 177.20 175.51