#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1vac s GLN 2 N 0.00 0.81 0.02 0.38 0.74 -1.26 -4.06 119.66 116.29 1vac s GLN 2 Ca 0.00 -0.06 0.05 0.00 0.05 0.00 0.00 55.36 55.39 1vac s GLN 2 Cb 0.00 -0.91 -0.02 0.00 1.10 0.00 0.00 33.01 33.18 1vac s GLN 2 CO 0.00 -0.14 -0.14 0.15 -0.55 0.00 0.00 175.29 174.61 1vac s LYS 3 N 1.21 1.02 0.03 1.67 1.02 0.11 -4.90 119.74 119.90 1vac s LYS 3 Ca -0.06 -0.64 -0.26 0.00 0.02 0.00 0.00 55.97 55.03 1vac s LYS 3 Cb -0.14 -1.01 -0.05 0.00 -0.52 0.00 0.00 37.83 36.11 1vac s LYS 3 CO -0.02 0.26 0.80 0.99 -0.92 0.00 0.00 175.35 176.47 1vac s THR 4 N -0.61 4.77 0.51 2.17 2.01 -1.26 -2.23 115.64 121.00 1vac s THR 4 Ca 0.03 1.70 -0.22 0.00 0.31 0.00 0.00 61.69 63.51 1vac s THR 4 Cb -0.07 -4.15 -0.06 0.00 0.01 0.00 0.00 72.50 68.23 1vac s THR 4 CO 0.00 0.32 1.30 -2.84 -0.69 0.00 0.00 174.62 172.71 1vac s PRO 5 N 0.21 3.39 -0.15 4.92 0.02 -1.26 -4.56 135.00 137.57 1vac s PRO 5 Ca 0.41 2.10 -0.04 0.00 0.02 0.00 0.00 61.00 63.49 1vac s PRO 5 Cb -0.20 -2.34 -0.03 0.00 0.02 0.00 0.00 34.50 31.94 1vac s PRO 5 CO 0.24 -0.95 -0.02 -0.65 -0.33 0.00 0.00 177.00 175.29 1vac s GLN 6 N -2.79 3.62 -0.12 5.54 -0.21 -0.40 -4.92 119.66 120.37 1vac s GLN 6 Ca 0.68 -0.48 0.03 0.00 0.02 0.00 0.00 55.36 55.61 1vac s GLN 6 Cb -0.37 -2.94 0.00 0.00 1.00 0.00 0.00 33.01 30.71 1vac s GLN 6 CO 0.44 0.31 -0.22 0.42 -2.12 0.00 0.00 175.29 174.12 1vac s ILE 7 N 0.19 2.19 -0.09 1.08 1.01 -1.26 -0.96 121.20 123.35 1vac s ILE 7 Ca -0.01 -0.96 0.02 0.00 0.00 0.00 0.00 60.65 59.70 1vac s ILE 7 Cb -0.13 -1.86 0.01 0.00 0.01 0.00 0.00 42.46 40.49 1vac s ILE 7 CO 0.02 0.55 -0.14 -1.10 0.00 0.00 0.00 174.94 174.27 1vac s GLN 8 N 0.52 2.01 -0.11 2.79 -0.21 -0.69 -4.99 119.66 118.98 1vac s GLN 8 Ca -0.14 -0.50 0.01 0.00 0.02 0.00 0.00 55.36 54.75 1vac s GLN 8 Cb -0.17 -1.71 -0.02 0.00 1.00 0.00 0.00 33.01 32.12 1vac s GLN 8 CO 0.05 -0.04 -0.14 0.08 -2.12 0.00 0.00 175.29 173.12 1vac s VAL 9 N 0.90 2.99 0.13 1.09 1.01 -1.26 -0.76 120.40 124.50 1vac s VAL 9 Ca -0.09 -0.70 -0.25 0.00 0.00 0.00 0.00 61.98 60.94 1vac s VAL 9 Cb -0.15 -2.23 0.07 0.00 0.00 0.00 0.00 36.38 34.06 1vac s VAL 9 CO 0.00 0.54 0.80 -0.72 0.00 0.00 0.00 175.10 175.73 1vac s TYR 10 N 0.15 -0.31 0.25 5.22 -0.85 -0.78 -4.68 117.35 116.35 1vac s TYR 10 Ca -0.07 0.04 0.07 0.00 -0.52 0.00 0.00 57.07 56.59 1vac s TYR 10 Cb -0.15 0.60 -0.04 0.00 0.38 0.00 0.00 41.96 42.76 1vac s TYR 10 CO 0.05 -0.83 0.14 -1.54 -1.52 0.00 0.00 175.55 171.85 1vac s SER 11 N -2.76 5.29 0.08 -0.18 1.04 -1.26 -0.27 113.70 115.65 1vac s SER 11 Ca 0.07 -0.33 -0.19 0.00 0.48 0.00 0.00 55.95 55.98 1vac s SER 11 Cb -0.02 -1.28 -0.09 0.00 0.10 0.00 0.00 66.02 64.74 1vac s SER 11 CO -0.04 -0.02 1.52 -0.09 0.98 0.00 0.00 173.24 175.59 1vac h ARG 12 N 1.66 0.42 -6.07 4.02 9.65 -1.07 -3.45 114.38 119.54 1vac h ARG 12 Ca -0.47 -0.13 -0.59 0.00 -1.10 0.00 0.00 59.98 57.68 1vac h ARG 12 Cb 1.24 -0.04 -0.11 0.00 -1.39 0.00 0.00 29.97 29.67 1vac h ARG 12 CO 0.61 0.60 -0.65 -1.01 2.80 0.00 0.00 179.97 182.32 1vac s HIS 13 N -4.98 2.51 0.17 2.20 3.76 -1.26 -5.01 115.29 112.67 1vac s HIS 13 Ca -0.14 -0.39 -0.31 0.00 -0.15 0.00 0.00 55.06 54.07 1vac s HIS 13 Cb 0.07 -1.35 -0.09 0.00 1.11 0.00 0.00 32.58 32.32 1vac s HIS 13 CO 0.74 0.55 1.45 -2.14 -0.85 0.00 0.00 174.74 174.49 1vac s PRO 14 N -3.66 4.28 0.17 8.40 0.02 -1.26 -4.90 135.00 138.06 1vac s PRO 14 Ca 0.33 2.21 -0.33 0.00 0.02 0.00 0.00 61.00 63.24 1vac s PRO 14 Cb -0.02 -3.18 -0.12 0.00 0.02 0.00 0.00 34.50 31.20 1vac s PRO 14 CO 0.18 -0.47 1.70 -0.35 -0.33 0.00 0.00 177.00 177.74 1vac n PRO 15 N 3.48 2.57 -3.90 5.54 -0.04 -1.26 -5.00 135.00 136.40 1vac n PRO 15 Ca 0.11 0.93 -0.28 0.00 -0.04 0.00 0.00 63.50 64.21 1vac n PRO 15 Cb 0.41 -2.76 -0.16 0.00 -0.04 0.00 0.00 33.50 30.94 1vac n PRO 15 CO 0.00 0.00 0.00 -1.21 -0.04 0.00 0.00 175.50 174.25 1vac s GLU 16 N 1.40 1.47 0.20 0.54 2.02 -1.26 -5.10 118.70 117.97 1vac s GLU 16 Ca 0.78 -0.52 -0.32 0.00 0.02 0.00 0.00 54.97 54.92 1vac s GLU 16 Cb -0.56 -2.01 -0.15 0.00 0.10 0.00 0.00 34.13 31.51 1vac s GLU 16 CO 0.35 -0.42 1.24 0.09 0.02 0.00 0.00 175.26 176.54 1vac n ASN 17 N 4.87 1.86 0.00 -0.19 3.02 -1.26 -0.80 115.26 122.75 1vac n ASN 17 Ca -0.12 1.14 0.00 0.00 -0.03 0.00 0.00 54.58 55.57 1vac n ASN 17 Cb 0.48 -1.30 0.00 0.00 -0.61 0.00 0.00 39.78 38.35 1vac n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1vac n GLY 18 N 2.01 1.71 3.66 7.41 0.00 0.93 -5.00 105.19 115.92 1vac n GLY 18 Ca 0.13 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.81 1vac n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1vac s LYS 19 N -0.01 3.57 0.41 1.61 1.02 0.02 -4.95 119.74 121.41 1vac s LYS 19 Ca 0.00 -0.36 -0.26 0.00 0.02 0.00 0.00 55.97 55.37 1vac s LYS 19 Cb 0.00 -3.04 -0.10 0.00 -0.52 0.00 0.00 37.83 34.17 1vac s LYS 19 CO 0.00 0.46 1.24 -2.30 -0.92 0.00 0.00 175.35 173.83 1vac n PRO 20 N 2.92 1.87 -3.85 -1.68 -0.02 -1.26 -3.99 135.00 129.00 1vac n PRO 20 Ca -0.18 0.66 -0.10 0.00 -2.02 0.00 0.00 63.50 61.87 1vac n PRO 20 Cb 0.53 -2.32 0.02 0.00 -0.02 0.00 0.00 33.50 31.70 1vac n PRO 20 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 1vac s ASN 21 N -0.53 0.17 -0.13 2.55 3.84 0.13 -4.97 114.94 115.99 1vac s ASN 21 Ca 0.60 -1.23 0.02 0.00 0.21 0.00 0.00 52.86 52.47 1vac s ASN 21 Cb -0.53 0.83 0.01 0.00 -0.55 0.00 0.00 41.25 41.02 1vac s ASN 21 CO 0.58 -1.65 -0.19 -0.63 -2.79 0.00 0.00 177.10 172.42 1vac s ILE 22 N -2.33 1.79 -0.21 -5.21 1.01 -1.26 -1.02 121.20 113.97 1vac s ILE 22 Ca 0.18 -0.81 -0.10 0.00 0.00 0.00 0.00 60.65 59.91 1vac s ILE 22 Cb -0.04 -1.61 -0.05 0.00 0.01 0.00 0.00 42.46 40.77 1vac s ILE 22 CO 0.13 0.50 0.14 -0.22 0.00 0.00 0.00 174.94 175.49 1vac s LEU 23 N 0.93 4.18 0.08 2.97 2.96 0.92 -0.35 118.68 130.38 1vac s LEU 23 Ca -0.06 0.20 0.10 0.00 -0.22 0.00 0.00 54.13 54.15 1vac s LEU 23 Cb -0.15 -2.09 -0.03 0.00 0.50 0.00 0.00 46.19 44.41 1vac s LEU 23 CO -0.02 0.15 -0.26 0.20 -1.32 0.00 0.00 176.35 175.09 1vac s ASN 24 N 0.54 3.20 -0.27 3.68 0.01 0.63 -0.59 114.94 122.14 1vac s ASN 24 Ca 0.08 -0.66 0.00 0.00 -0.71 0.00 0.00 52.86 51.57 1vac s ASN 24 Cb -0.12 -0.25 0.08 0.00 0.41 0.00 0.00 41.25 41.37 1vac s ASN 24 CO -0.00 0.22 0.03 0.00 -1.51 0.00 0.00 177.10 175.83 1vac s TYR 26 N 1.48 3.25 -0.13 0.00 5.04 0.06 -0.97 117.35 126.07 1vac s TYR 26 Ca 0.02 -0.84 -0.13 0.00 -2.44 0.00 0.00 57.07 53.68 1vac s TYR 26 Cb -0.18 -2.97 -0.05 0.00 0.35 0.00 0.00 41.96 39.11 1vac s TYR 26 CO -0.13 -0.73 0.29 0.08 -1.34 0.00 0.00 175.55 173.72 1vac s VAL 27 N 1.64 5.29 0.22 3.14 1.01 -0.67 -1.70 120.40 129.34 1vac s VAL 27 Ca 0.04 0.55 -0.02 0.00 0.00 0.00 0.00 61.98 62.55 1vac s VAL 27 Cb -0.23 -3.61 -0.03 0.00 0.00 0.00 0.00 36.38 32.51 1vac s VAL 27 CO 0.08 0.44 0.21 0.42 0.00 0.00 0.00 175.10 176.25 1vac s THR 28 N 0.07 0.00 -1.59 3.92 -4.23 -0.14 -1.53 115.64 112.14 1vac s THR 28 Ca 0.17 -1.89 -0.16 0.00 -1.18 0.00 0.00 61.69 58.64 1vac s THR 28 Cb -0.13 -2.45 0.11 0.00 1.34 0.00 0.00 72.50 71.36 1vac s THR 28 CO 0.05 0.00 0.93 0.00 -0.54 0.00 0.00 174.62 175.06 1vac n GLN 29 N -0.33 -4.79 -4.31 3.99 6.02 -0.44 -1.28 117.38 116.24 1vac n GLN 29 Ca 0.02 0.53 -0.24 0.00 -0.01 0.00 0.00 57.00 57.29 1vac n GLN 29 Cb 0.65 -5.37 -0.08 0.00 1.02 0.00 0.00 30.24 26.45 1vac n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 177.06 175.46 1vac s PHE 30 N -3.29 2.64 -0.28 1.08 -0.71 -1.17 -4.21 117.98 112.04 1vac s PHE 30 Ca 0.70 -0.23 -0.21 0.00 -1.04 0.00 0.00 56.93 56.15 1vac s PHE 30 Cb -0.36 -1.20 0.12 0.00 -1.21 0.00 0.00 43.02 40.37 1vac s PHE 30 CO 0.86 0.60 0.94 -1.58 -1.34 0.00 0.00 175.22 174.71 1vac s HIS 31 N -2.18 -0.61 1.19 3.49 2.46 -0.95 -1.76 115.29 116.93 1vac s HIS 31 Ca 0.30 1.35 -0.14 0.00 0.47 0.00 0.00 55.06 57.03 1vac s HIS 31 Cb -0.07 0.38 0.29 0.00 -0.13 0.00 0.00 32.58 33.05 1vac s HIS 31 CO 0.18 -0.30 1.02 -1.25 -2.47 0.00 0.00 174.74 171.93 1vac s PRO 32 N 0.80 -1.14 0.00 2.88 0.04 -1.26 0.07 135.00 136.39 1vac s PRO 32 Ca -0.03 0.61 0.18 0.00 0.04 0.00 0.00 61.00 61.80 1vac s PRO 32 Cb -0.05 -1.55 0.78 0.00 0.04 0.00 0.00 34.50 33.72 1vac s PRO 32 CO -0.10 -3.81 1.55 -0.35 0.04 0.00 0.00 177.00 174.33 1vac n PRO 33 N -4.95 0.05 -2.11 0.56 -0.04 -1.26 -4.77 135.00 122.48 1vac n PRO 33 Ca 0.05 0.18 -0.43 0.00 -0.04 0.00 0.00 63.50 63.26 1vac n PRO 33 Cb 0.56 -1.50 -0.03 0.00 -0.04 0.00 0.00 33.50 32.49 1vac n PRO 33 CO 0.00 0.00 0.00 -1.01 -0.04 0.00 0.00 175.50 174.45 1vac s HIS 34 N -2.92 2.15 -0.07 0.54 3.76 -1.26 -4.98 115.29 112.52 1vac s HIS 34 Ca 0.10 0.47 -0.26 0.00 -0.15 0.00 0.00 55.06 55.22 1vac s HIS 34 Cb 0.12 -3.89 0.06 0.00 1.11 0.00 0.00 32.58 29.98 1vac s HIS 34 CO 0.31 -3.14 0.59 -1.50 -0.85 0.00 0.00 174.74 170.15 1vac s ILE 35 N 4.51 0.01 -0.08 0.60 2.07 -1.26 -4.56 121.20 122.49 1vac s ILE 35 Ca 0.70 -0.10 0.05 0.00 -1.41 0.00 0.00 60.65 59.88 1vac s ILE 35 Cb -0.28 -0.90 -0.00 0.00 0.13 0.00 0.00 42.46 41.41 1vac s ILE 35 CO 0.27 -0.06 -0.24 -0.70 -1.91 0.00 0.00 174.94 172.31 1vac s GLU 36 N -0.99 2.81 -0.06 3.50 2.12 -0.81 -5.00 118.70 120.26 1vac s GLU 36 Ca -0.10 -0.87 0.00 0.00 0.36 0.00 0.00 54.97 54.36 1vac s GLU 36 Cb -0.02 -2.22 0.02 0.00 0.26 0.00 0.00 34.13 32.18 1vac s GLU 36 CO 0.07 0.25 -0.04 0.42 -0.54 0.00 0.00 175.26 175.42 1vac s ILE 37 N 0.15 0.60 0.02 -3.70 1.01 -1.26 -1.32 121.20 116.71 1vac s ILE 37 Ca -0.13 -0.12 0.04 0.00 0.00 0.00 0.00 60.65 60.45 1vac s ILE 37 Cb -0.16 -0.64 -0.02 0.00 0.01 0.00 0.00 42.46 41.65 1vac s ILE 37 CO 0.07 0.26 -0.14 -1.10 0.00 0.00 0.00 174.94 174.03 1vac s GLN 38 N 1.20 0.97 -0.17 2.79 -0.21 -0.29 -4.99 119.66 118.97 1vac s GLN 38 Ca -0.06 -0.64 -0.03 0.00 0.02 0.00 0.00 55.36 54.65 1vac s GLN 38 Cb -0.14 -0.97 -0.02 0.00 1.00 0.00 0.00 33.01 32.89 1vac s GLN 38 CO -0.02 0.25 -0.07 -1.64 -2.12 0.00 0.00 175.29 171.69 1vac s MET 39 N -0.82 3.48 -0.09 2.91 -1.94 -1.26 -0.41 119.30 121.16 1vac s MET 39 Ca 0.03 -0.61 0.02 0.00 -1.71 0.00 0.00 55.69 53.42 1vac s MET 39 Cb -0.07 -2.85 -0.02 0.00 2.01 0.00 0.00 34.83 33.90 1vac s MET 39 CO 0.01 0.09 -0.15 -0.51 -0.01 0.00 0.00 175.02 174.45 1vac s LEU 40 N 0.73 2.65 -0.46 -0.03 1.43 -0.13 -0.95 118.68 121.91 1vac s LEU 40 Ca -0.03 -0.30 -0.11 0.00 -1.03 0.00 0.00 54.13 52.66 1vac s LEU 40 Cb -0.15 -1.57 0.10 0.00 0.03 0.00 0.00 46.19 44.60 1vac s LEU 40 CO 0.02 0.24 0.34 -0.75 0.23 0.00 0.00 176.35 176.42 1vac s LYS 41 N -0.07 2.67 -1.07 1.70 2.20 0.13 -1.45 119.74 123.84 1vac s LYS 41 Ca -0.03 -1.58 -0.02 0.00 -0.36 0.00 0.00 55.97 53.98 1vac s LYS 41 Cb -0.14 -3.95 -0.03 0.00 -1.51 0.00 0.00 37.83 32.20 1vac s LYS 41 CO 0.04 -1.09 0.91 0.09 -0.36 0.00 0.00 175.35 174.93 1vac n ASN 42 N 5.00 -3.84 0.00 1.43 3.02 0.18 -2.45 115.26 118.60 1vac n ASN 42 Ca -0.10 -0.62 0.00 0.00 -0.03 0.00 0.00 54.58 53.83 1vac n ASN 42 Cb 0.42 -4.88 0.00 0.00 -0.61 0.00 0.00 39.78 34.71 1vac n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1vac n GLY 43 N -1.17 1.93 3.85 7.41 0.00 -1.26 -4.95 105.19 110.98 1vac n GLY 43 Ca -0.19 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.46 1vac n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1vac s LYS 44 N 0.00 3.84 0.19 1.61 2.20 -1.02 -4.96 119.74 121.60 1vac s LYS 44 Ca 0.00 0.32 -0.31 0.00 -0.36 0.00 0.00 55.97 55.62 1vac s LYS 44 Cb 0.00 -3.17 -0.09 0.00 -1.51 0.00 0.00 37.83 33.05 1vac s LYS 44 CO 0.00 0.67 1.42 0.21 -0.36 0.00 0.00 175.35 177.30 1vac s LYS 45 N -1.24 4.30 -0.06 4.03 2.36 -1.26 0.18 119.74 128.04 1vac s LYS 45 Ca 0.25 2.21 -0.20 0.00 -2.55 0.00 0.00 55.97 55.68 1vac s LYS 45 Cb -0.16 -3.17 -0.05 0.00 -1.05 0.00 0.00 37.83 33.41 1vac s LYS 45 CO 0.14 -0.42 0.56 0.42 1.55 0.00 0.00 175.35 177.59 1vac s ILE 46 N 0.48 5.05 -0.08 5.43 1.01 -0.13 -4.85 121.20 128.12 1vac s ILE 46 Ca 0.62 1.15 -0.06 0.00 0.00 0.00 0.00 60.65 62.35 1vac s ILE 46 Cb -0.40 -3.89 -0.04 0.00 0.01 0.00 0.00 42.46 38.14 1vac s ILE 46 CO 0.37 0.36 0.25 -0.65 0.00 0.00 0.00 174.94 175.26 1vac h PRO 47 N 6.22 -0.19 -3.67 2.79 0.11 -1.95 -3.41 132.00 131.90 1vac h PRO 47 Ca -0.43 0.01 -0.02 0.00 0.11 0.00 0.00 66.00 65.67 1vac h PRO 47 Cb 1.19 0.04 0.00 0.00 0.11 0.00 0.00 31.00 32.35 1vac h PRO 47 CO 0.73 -0.11 0.93 1.17 -0.21 0.00 0.00 178.00 180.50 1vac n LYS 48 N -4.91 0.14 -3.76 1.05 4.81 -1.26 -4.86 118.16 109.37 1vac n LYS 48 Ca -0.03 -0.42 -0.37 0.00 -0.87 0.00 0.00 58.31 56.62 1vac n LYS 48 Cb 0.09 -1.88 -0.13 0.00 0.02 0.00 0.00 35.03 33.13 1vac n LYS 48 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 1vac s VAL 49 N 4.31 4.07 0.02 3.15 1.01 -1.26 -4.48 120.40 127.21 1vac s VAL 49 Ca 0.03 -0.53 -0.17 0.00 0.00 0.00 0.00 61.98 61.31 1vac s VAL 49 Cb 0.01 -3.04 -0.06 0.00 0.00 0.00 0.00 36.38 33.29 1vac s VAL 49 CO -0.00 0.16 0.47 -1.61 0.00 0.00 0.00 175.10 174.12 1vac s GLU 50 N 1.54 4.05 -0.22 2.72 2.02 0.33 -4.89 118.70 124.26 1vac s GLU 50 Ca 0.04 0.53 -0.07 0.00 0.02 0.00 0.00 54.97 55.49 1vac s GLU 50 Cb -0.16 -3.24 -0.03 0.00 0.10 0.00 0.00 34.13 30.79 1vac s GLU 50 CO 0.03 0.63 0.05 -1.64 0.02 0.00 0.00 175.26 174.35 1vac s MET 51 N -0.96 3.74 0.32 1.61 -1.94 -1.26 -1.00 119.30 119.82 1vac s MET 51 Ca 0.26 -0.45 -0.05 0.00 -1.71 0.00 0.00 55.69 53.74 1vac s MET 51 Cb -0.18 -3.23 0.02 0.00 2.01 0.00 0.00 34.83 33.46 1vac s MET 51 CO 0.15 0.00 0.51 -1.13 -0.01 0.00 0.00 175.02 174.54 1vac n SER 52 N 4.34 -1.44 -3.94 3.03 3.41 0.21 -5.00 113.62 114.23 1vac n SER 52 Ca -0.16 -2.63 -0.27 0.00 -0.26 0.00 0.00 58.87 55.55 1vac n SER 52 Cb 0.52 2.58 -0.02 0.00 -0.26 0.00 0.00 64.21 67.03 1vac n SER 52 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 1vac n ASP 53 N -1.62 -0.85 -4.79 4.04 9.92 -1.26 -1.14 116.55 120.86 1vac n ASP 53 Ca -0.02 -1.02 -0.37 0.00 -0.53 0.00 0.00 54.79 52.85 1vac n ASP 53 Cb 0.53 -3.01 -0.06 0.00 -0.64 0.00 0.00 41.12 37.94 1vac n ASP 53 CO 0.00 0.00 0.00 -0.32 0.13 0.00 0.00 177.20 177.01 1vac s MET 54 N -6.54 4.53 0.05 -1.24 1.75 -1.26 -4.26 119.30 112.33 1vac s MET 54 Ca 0.06 1.24 -0.28 0.00 -1.25 0.00 0.00 55.69 55.45 1vac s MET 54 Cb -0.02 -2.87 0.09 0.00 2.84 0.00 0.00 34.83 34.87 1vac s MET 54 CO 0.89 0.33 1.07 -1.54 -0.65 0.00 0.00 175.02 175.12 1vac s SER 55 N -1.57 -0.17 0.14 1.11 1.04 -0.87 -4.99 113.70 108.40 1vac s SER 55 Ca 0.47 -0.22 0.09 0.00 0.48 0.00 0.00 55.95 56.77 1vac s SER 55 Cb -0.19 0.34 -0.04 0.00 0.10 0.00 0.00 66.02 66.23 1vac s SER 55 CO 0.24 -0.62 -0.17 -0.36 0.98 0.00 0.00 173.24 173.32 1vac s PHE 56 N -2.92 2.53 0.67 5.02 0.08 -1.26 -0.59 117.98 121.52 1vac s PHE 56 Ca 0.11 -0.26 0.03 0.00 0.12 0.00 0.00 56.93 56.93 1vac s PHE 56 Cb 0.01 -1.31 0.12 0.00 -0.57 0.00 0.00 43.02 41.27 1vac s PHE 56 CO -0.02 0.43 0.93 -1.54 -0.10 0.00 0.00 175.22 174.92 1vac s SER 57 N -2.38 4.59 0.39 1.36 1.04 -0.22 -4.89 113.70 113.60 1vac s SER 57 Ca 0.20 -0.56 0.17 0.00 0.48 0.00 0.00 55.95 56.24 1vac s SER 57 Cb -0.10 0.13 1.07 0.00 0.10 0.00 0.00 66.02 67.22 1vac s SER 57 CO 0.11 -1.69 1.79 0.50 0.98 0.00 0.00 173.24 174.93 1vac h LYS 58 N -0.28 0.42 -0.60 4.02 3.64 -2.01 0.30 116.57 122.05 1vac h LYS 58 Ca -0.34 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.02 1vac h LYS 58 Cb 1.27 -0.09 0.00 0.00 -0.41 0.00 0.00 32.23 33.00 1vac h LYS 58 CO 0.40 0.28 0.00 -0.40 -2.27 0.00 0.00 179.45 177.45 1vac n ASP 59 N -4.61 2.99 0.00 4.20 5.75 -1.26 -4.91 116.55 118.71 1vac n ASP 59 Ca 0.24 -2.28 0.00 0.00 -0.01 0.00 0.00 54.79 52.74 1vac n ASP 59 Cb 0.81 -0.45 0.00 0.00 -1.03 0.00 0.00 41.12 40.45 1vac n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1vac n TRP 60 N 0.52 0.00 -2.34 2.11 7.02 0.10 -5.02 117.44 119.84 1vac n TRP 60 Ca 0.15 0.00 -0.39 0.00 -1.02 0.00 0.00 57.50 56.23 1vac n TRP 60 Cb 0.58 -0.53 -0.03 0.00 -2.42 0.00 0.00 31.31 28.92 1vac n TRP 60 CO 0.00 0.00 0.00 -1.12 -2.02 0.00 0.00 177.69 174.55 1vac s SER 61 N -2.12 6.89 0.43 -0.99 0.01 -1.26 -4.64 113.70 112.02 1vac s SER 61 Ca 0.00 2.37 -0.21 0.00 1.31 0.00 0.00 55.95 59.42 1vac s SER 61 Cb 0.00 -2.62 -0.11 0.00 0.21 0.00 0.00 66.02 63.50 1vac s SER 61 CO 0.00 -0.42 0.96 -0.36 0.41 0.00 0.00 173.24 173.83 1vac s PHE 62 N -1.27 3.29 -0.01 2.43 0.40 -0.72 -1.06 117.98 121.04 1vac s PHE 62 Ca 0.50 1.61 0.02 0.00 -0.60 0.00 0.00 56.93 58.45 1vac s PHE 62 Cb -0.33 -2.86 0.00 0.00 0.51 0.00 0.00 43.02 40.34 1vac s PHE 62 CO 0.42 -0.16 -0.05 0.71 0.70 0.00 0.00 175.22 176.84 1vac s TYR 63 N -2.17 0.49 -0.11 0.36 1.51 0.25 -1.33 117.35 116.34 1vac s TYR 63 Ca 0.62 -0.09 -0.18 0.00 -1.01 0.00 0.00 57.07 56.41 1vac s TYR 63 Cb -0.09 -0.34 0.04 0.00 -0.11 0.00 0.00 41.96 41.46 1vac s TYR 63 CO 0.14 -0.03 0.46 -1.50 -1.11 0.00 0.00 175.55 173.51 1vac s ILE 64 N 0.04 0.02 -0.10 2.71 1.10 -0.58 -2.05 121.20 122.33 1vac s ILE 64 Ca 0.00 -0.14 0.04 0.00 -0.51 0.00 0.00 60.65 60.03 1vac s ILE 64 Cb -0.04 -0.70 -0.00 0.00 0.15 0.00 0.00 42.46 41.86 1vac s ILE 64 CO -0.00 -0.08 -0.23 -0.22 -2.11 0.00 0.00 174.94 172.30 1vac s LEU 65 N -0.46 2.18 -0.13 8.50 2.96 -0.29 -1.67 118.68 129.77 1vac s LEU 65 Ca -0.06 -0.52 -0.00 0.00 -0.22 0.00 0.00 54.13 53.32 1vac s LEU 65 Cb -0.03 -1.44 -0.02 0.00 0.50 0.00 0.00 46.19 45.21 1vac s LEU 65 CO 0.03 0.17 -0.12 0.00 -1.32 0.00 0.00 176.35 175.11 1vac s ALA 66 N 0.31 2.65 0.04 5.97 0.00 -0.15 -0.62 121.76 129.97 1vac s ALA 66 Ca -0.17 -0.88 -0.08 0.00 0.00 0.00 0.00 51.96 50.83 1vac s ALA 66 Cb -0.17 -1.24 -0.00 0.00 0.00 0.00 0.00 23.12 21.71 1vac s ALA 66 CO 0.08 0.25 0.16 -3.38 0.00 0.00 0.00 175.76 172.88 1vac s HIS 67 N 0.35 0.11 0.05 0.00 -3.43 -0.17 0.72 115.29 112.92 1vac s HIS 67 Ca -0.10 -0.37 -0.14 0.00 -0.80 0.00 0.00 55.06 53.65 1vac s HIS 67 Cb -0.16 -0.07 0.02 0.00 -1.43 0.00 0.00 32.58 30.95 1vac s HIS 67 CO 0.06 -0.42 0.31 -0.08 -2.00 0.00 0.00 174.74 172.61 1vac s THR 68 N -2.69 0.08 0.09 -5.38 -1.32 0.24 -0.51 115.64 106.17 1vac s THR 68 Ca -0.04 -0.70 -0.23 0.00 -1.21 0.00 0.00 61.69 59.51 1vac s THR 68 Cb -0.01 -0.99 -0.07 0.00 -1.51 0.00 0.00 72.50 69.92 1vac s THR 68 CO -0.05 -0.38 0.71 -1.61 -2.21 0.00 0.00 174.62 171.08 1vac s GLU 69 N -2.77 4.45 0.09 7.08 2.02 -1.26 -0.06 118.70 128.24 1vac s GLU 69 Ca -0.03 1.00 -0.13 0.00 0.02 0.00 0.00 54.97 55.83 1vac s GLU 69 Cb -0.00 -3.30 0.02 0.00 0.10 0.00 0.00 34.13 30.95 1vac s GLU 69 CO -0.05 0.48 0.30 -0.59 0.02 0.00 0.00 175.26 175.43 1vac s PHE 70 N -0.72 -0.06 -0.36 1.61 -0.71 -0.18 -4.88 117.98 112.68 1vac s PHE 70 Ca 0.35 -0.25 0.02 0.00 -1.04 0.00 0.00 56.93 56.01 1vac s PHE 70 Cb -0.21 0.11 0.11 0.00 -1.21 0.00 0.00 43.02 41.81 1vac s PHE 70 CO 0.23 -0.59 0.10 0.99 -1.34 0.00 0.00 175.22 174.60 1vac s THR 71 N -3.47 1.82 0.50 -4.49 2.01 -1.26 0.18 115.64 110.94 1vac s THR 71 Ca 0.01 -2.18 -0.21 0.00 0.31 0.00 0.00 61.69 59.62 1vac s THR 71 Cb 0.02 -2.34 -0.08 0.00 0.01 0.00 0.00 72.50 70.11 1vac s THR 71 CO -0.09 -0.66 0.93 -0.81 -0.69 0.00 0.00 174.62 173.29 1vac n PRO 72 N 4.26 1.08 -4.16 4.92 -0.04 -1.26 -4.68 135.00 135.14 1vac n PRO 72 Ca 0.03 0.40 -0.15 0.00 -0.04 0.00 0.00 63.50 63.74 1vac n PRO 72 Cb 0.40 -2.04 -0.11 0.00 -0.04 0.00 0.00 33.50 31.71 1vac n PRO 72 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 1vac s THR 73 N -1.42 0.91 0.44 0.52 2.01 -1.26 -0.05 115.64 116.78 1vac s THR 73 Ca 0.68 -1.49 0.10 0.00 0.31 0.00 0.00 61.69 61.29 1vac s THR 73 Cb -0.49 -1.18 0.27 0.00 0.01 0.00 0.00 72.50 71.11 1vac s THR 73 CO 0.53 -0.47 2.08 -0.08 -0.69 0.00 0.00 174.62 175.99 1vac h GLU 74 N 3.85 0.40 0.00 4.92 4.57 -1.98 -3.25 114.58 123.10 1vac h GLU 74 Ca -0.38 -0.02 -0.19 0.00 -1.18 0.00 0.00 59.36 57.59 1vac h GLU 74 Cb 1.19 -0.09 -0.03 0.00 -0.16 0.00 0.00 28.75 29.66 1vac h GLU 74 CO 0.48 0.26 -1.80 0.25 -1.18 0.00 0.00 179.01 177.03 1vac n THR 75 N -4.49 1.00 -2.05 0.32 -2.24 -1.26 -4.95 114.28 100.60 1vac n THR 75 Ca 0.02 -0.70 -0.41 0.00 -2.27 0.00 0.00 64.05 60.69 1vac n THR 75 Cb 0.09 -0.51 -0.02 0.00 -2.10 0.00 0.00 70.33 67.78 1vac n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1vac s ASP 76 N -5.44 6.70 -0.13 3.42 1.01 -1.23 -5.02 116.67 115.97 1vac s ASP 76 Ca -0.06 2.65 -0.00 0.00 0.71 0.00 0.00 52.55 55.85 1vac s ASP 76 Cb 0.09 -2.63 -0.01 0.00 1.01 0.00 0.00 42.92 41.38 1vac s ASP 76 CO 0.84 -0.65 -0.13 0.42 0.21 0.00 0.00 175.17 175.85 1vac s THR 77 N -0.24 2.99 0.10 -1.27 -4.23 -1.26 -4.77 115.64 106.95 1vac s THR 77 Ca 0.57 -0.68 0.06 0.00 -1.18 0.00 0.00 61.69 60.46 1vac s THR 77 Cb -0.41 -2.26 -0.04 0.00 1.34 0.00 0.00 72.50 71.13 1vac s THR 77 CO 0.45 0.52 -0.07 -0.31 -0.54 0.00 0.00 174.62 174.67 1vac s TYR 78 N 0.41 2.82 0.29 3.99 1.51 -1.26 0.50 117.35 125.61 1vac s TYR 78 Ca -0.10 -0.11 -0.12 0.00 -1.01 0.00 0.00 57.07 55.72 1vac s TYR 78 Cb -0.16 -1.47 0.01 0.00 -0.11 0.00 0.00 41.96 40.23 1vac s TYR 78 CO 0.05 0.44 0.54 0.00 -1.11 0.00 0.00 175.55 175.47 1vac s ALA 79 N -1.24 -0.22 -0.06 3.71 0.00 -0.53 -0.77 121.76 122.65 1vac s ALA 79 Ca 0.23 -0.92 -0.00 0.00 0.00 0.00 0.00 51.96 51.26 1vac s ALA 79 Cb -0.11 1.02 0.03 0.00 0.00 0.00 0.00 23.12 24.05 1vac s ALA 79 CO 0.15 -0.88 -0.02 0.00 0.00 0.00 0.00 175.76 175.01 1vac s ARG 81 N 1.59 3.55 -0.10 0.00 3.52 0.45 -0.53 118.95 127.44 1vac s ARG 81 Ca -0.00 -0.58 0.04 0.00 -0.13 0.00 0.00 55.73 55.06 1vac s ARG 81 Cb -0.13 -2.86 0.00 0.00 -1.56 0.00 0.00 34.95 30.40 1vac s ARG 81 CO -0.04 0.16 -0.23 0.08 -0.81 0.00 0.00 175.30 174.46 1vac s VAL 82 N 0.55 1.98 -0.13 7.11 1.01 0.44 -1.13 120.40 130.23 1vac s VAL 82 Ca -0.04 -0.97 -0.00 0.00 0.00 0.00 0.00 61.98 60.96 1vac s VAL 82 Cb -0.15 -1.71 -0.02 0.00 0.00 0.00 0.00 36.38 34.50 1vac s VAL 82 CO 0.03 0.54 -0.12 -0.54 0.00 0.00 0.00 175.10 175.01 1vac s LYS 83 N 0.35 3.37 -0.16 2.72 1.02 -0.43 -0.90 119.74 125.71 1vac s LYS 83 Ca -0.18 -0.67 -0.22 0.00 0.02 0.00 0.00 55.97 54.92 1vac s LYS 83 Cb -0.18 -2.64 0.06 0.00 -0.52 0.00 0.00 37.83 34.55 1vac s LYS 83 CO 0.08 0.24 0.57 -1.58 -0.92 0.00 0.00 175.35 173.74 1vac s HIS 84 N 0.30 -0.59 0.61 3.18 2.46 -1.26 -1.93 115.29 118.05 1vac s HIS 84 Ca -0.10 1.34 0.27 0.00 0.47 0.00 0.00 55.06 57.04 1vac s HIS 84 Cb -0.16 0.24 1.28 0.00 -0.13 0.00 0.00 32.58 33.82 1vac s HIS 84 CO 0.05 -0.38 1.70 -0.44 -2.47 0.00 0.00 174.74 173.21 1vac h ASP 85 N 4.63 0.00 -0.01 9.88 5.19 -1.95 0.12 116.42 134.28 1vac h ASP 85 Ca -0.28 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.13 1vac h ASP 85 Cb 1.16 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.67 1vac h ASP 85 CO 0.22 0.00 0.00 -1.54 -3.12 0.00 0.00 179.24 174.80 1vac n SER 86 N -3.39 0.14 -4.24 6.45 3.41 -1.26 -4.82 113.62 109.92 1vac n SER 86 Ca 0.10 -1.29 -0.24 0.00 -0.26 0.00 0.00 58.87 57.19 1vac n SER 86 Cb 0.85 -0.01 -0.13 0.00 -0.26 0.00 0.00 64.21 64.66 1vac n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1vac s MET 87 N -1.99 1.19 -0.00 4.33 -1.94 0.42 -4.87 119.30 116.44 1vac s MET 87 Ca 0.36 -0.97 -0.25 0.00 -1.71 0.00 0.00 55.69 53.11 1vac s MET 87 Cb 0.17 -1.32 -0.19 0.00 2.01 0.00 0.00 34.83 35.49 1vac s MET 87 CO 0.28 0.33 1.34 0.00 -0.01 0.00 0.00 175.02 176.95 1vac h ALA 88 N 4.62 -0.01 -2.23 3.03 0.00 -1.88 -3.45 119.26 119.34 1vac h ALA 88 Ca -0.43 -0.20 -0.32 0.00 0.00 0.00 0.00 54.91 53.96 1vac h ALA 88 Cb 1.17 0.00 -0.15 0.00 0.00 0.00 0.00 17.79 18.82 1vac h ALA 88 CO 0.42 -0.30 -0.69 -1.21 0.00 0.00 0.00 179.25 177.46 1vac s GLU 89 N -4.58 1.09 0.38 0.00 8.01 -1.26 -5.11 118.70 117.24 1vac s GLU 89 Ca -0.15 -1.49 -0.27 0.00 0.01 0.00 0.00 54.97 53.07 1vac s GLU 89 Cb 0.02 -0.53 -0.11 0.00 -4.31 0.00 0.00 34.13 29.20 1vac s GLU 89 CO 0.67 0.01 1.29 -2.30 0.01 0.00 0.00 175.26 174.94 1vac n PRO 90 N -0.23 2.07 -3.90 0.39 -0.02 -1.26 -4.92 135.00 127.13 1vac n PRO 90 Ca -0.09 0.73 -0.36 0.00 -2.02 0.00 0.00 63.50 61.76 1vac n PRO 90 Cb 0.62 -2.37 -0.07 0.00 -0.02 0.00 0.00 33.50 31.65 1vac n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1vac s LYS 91 N -2.03 3.62 -0.15 -0.52 2.20 -0.07 -4.90 119.74 117.89 1vac s LYS 91 Ca 0.58 -0.20 0.01 0.00 -0.36 0.00 0.00 55.97 56.00 1vac s LYS 91 Cb -0.54 -3.21 0.00 0.00 -1.51 0.00 0.00 37.83 32.57 1vac s LYS 91 CO 0.61 0.62 -0.17 0.99 -0.36 0.00 0.00 175.35 177.03 1vac s THR 92 N -0.57 2.50 -0.11 3.43 2.01 -1.26 -0.42 115.64 121.22 1vac s THR 92 Ca 0.12 -0.83 0.00 0.00 0.31 0.00 0.00 61.69 61.30 1vac s THR 92 Cb -0.12 -2.04 -0.02 0.00 0.01 0.00 0.00 72.50 70.33 1vac s THR 92 CO 0.02 0.52 -0.12 -0.69 -0.69 0.00 0.00 174.62 173.66 1vac s VAL 93 N 0.80 3.14 -0.04 3.82 1.01 0.31 -4.94 120.40 124.51 1vac s VAL 93 Ca -0.06 -0.65 -0.05 0.00 0.00 0.00 0.00 61.98 61.22 1vac s VAL 93 Cb -0.15 -2.30 -0.04 0.00 0.00 0.00 0.00 36.38 33.88 1vac s VAL 93 CO -0.00 0.54 0.20 -0.31 0.00 0.00 0.00 175.10 175.52 1vac s TYR 94 N 0.05 3.57 -0.06 5.22 2.02 -1.26 -0.01 117.35 126.89 1vac s TYR 94 Ca -0.04 0.47 -0.30 0.00 -0.37 0.00 0.00 57.07 56.83 1vac s TYR 94 Cb -0.14 -1.91 -0.04 0.00 -0.40 0.00 0.00 41.96 39.47 1vac s TYR 94 CO 0.04 0.66 1.34 -0.46 -1.57 0.00 0.00 175.55 175.57 1vac s TRP 95 N -1.23 2.84 -0.51 2.71 -0.00 0.05 -4.86 118.94 117.93 1vac s TRP 95 Ca 0.24 0.90 -0.07 0.00 -0.00 0.00 0.00 56.10 57.16 1vac s TRP 95 Cb -0.13 -3.59 0.13 0.00 -0.00 0.00 0.00 33.47 29.89 1vac s TRP 95 CO 0.14 -2.13 0.37 0.34 -0.00 0.00 0.00 176.95 175.67 1vac s ASP 96 N 1.96 5.61 0.32 5.86 2.15 -1.26 -4.75 116.67 126.56 1vac s ASP 96 Ca 0.61 -2.17 0.26 0.00 0.43 0.00 0.00 52.55 51.67 1vac s ASP 96 Cb -0.27 -1.96 1.06 0.00 -0.30 0.00 0.00 42.92 41.45 1vac s ASP 96 CO 0.23 -0.59 1.77 0.08 -0.17 0.00 0.00 175.17 176.49 1vac h ARG 97 N 8.05 0.00 -1.84 4.34 0.11 -1.97 -3.19 114.38 119.89 1vac h ARG 97 Ca -0.13 0.00 -0.63 0.00 0.10 0.00 0.00 59.98 59.31 1vac h ARG 97 Cb 1.04 0.00 -0.23 0.00 1.11 0.00 0.00 29.97 31.89 1vac h ARG 97 CO 0.79 0.00 0.77 -0.25 0.10 0.00 0.00 179.97 181.38 1vac n ASP 98 N -2.43 7.12 -0.26 0.08 8.00 -1.26 -4.92 116.55 122.88 1vac n ASP 98 Ca 0.02 -3.56 0.03 0.00 0.71 0.00 0.00 54.79 51.99 1vac n ASP 98 Cb 0.25 -1.11 0.03 0.00 -0.02 0.00 0.00 41.12 40.26 1vac n ASP 98 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61