#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1t22 s GLN 2 N 0.00 1.38 -0.03 6.28 -0.21 -1.26 -4.44 119.66 121.38 1t22 s GLN 2 Ca 0.00 -0.94 0.01 0.00 0.02 0.00 0.00 55.36 54.45 1t22 s GLN 2 Cb 0.00 -1.49 0.02 0.00 1.00 0.00 0.00 33.01 32.53 1t22 s GLN 2 CO 0.00 0.38 -0.02 1.03 -2.12 0.00 0.00 175.29 174.56 1t22 s ARG 3 N -1.19 0.45 0.26 2.91 0.52 0.01 -4.89 118.95 117.02 1t22 s ARG 3 Ca 0.07 -0.04 -0.30 0.00 -0.52 0.00 0.00 55.73 54.95 1t22 s ARG 3 Cb -0.09 -0.53 -0.09 0.00 0.52 0.00 0.00 34.95 34.76 1t22 s ARG 3 CO 0.02 -0.05 1.07 -0.08 0.02 0.00 0.00 175.30 176.28 1t22 s THR 4 N 0.67 3.63 0.42 0.02 -1.32 -1.26 -1.86 115.64 115.93 1t22 s THR 4 Ca -0.07 1.61 -0.24 0.00 -1.21 0.00 0.00 61.69 61.78 1t22 s THR 4 Cb -0.11 -4.03 -0.08 0.00 -1.51 0.00 0.00 72.50 66.78 1t22 s THR 4 CO -0.01 0.37 1.17 -2.16 -2.21 0.00 0.00 174.62 171.78 1t22 s PRO 5 N -1.25 3.96 0.17 7.08 0.04 -1.26 -4.32 135.00 139.42 1t22 s PRO 5 Ca 0.45 1.81 -0.04 0.00 0.04 0.00 0.00 61.00 63.25 1t22 s PRO 5 Cb -0.31 -2.58 -0.05 0.00 0.04 0.00 0.00 34.50 31.60 1t22 s PRO 5 CO 0.39 -0.39 0.40 0.15 0.04 0.00 0.00 177.00 177.59 1t22 s LYS 6 N -2.44 3.61 -0.02 4.56 1.02 0.18 -4.91 119.74 121.74 1t22 s LYS 6 Ca 0.59 -0.12 0.00 0.00 0.02 0.00 0.00 55.97 56.46 1t22 s LYS 6 Cb -0.30 -2.82 0.03 0.00 -0.52 0.00 0.00 37.83 34.22 1t22 s LYS 6 CO 0.37 0.42 0.02 0.42 -0.92 0.00 0.00 175.35 175.67 1t22 s ILE 7 N -1.75 -0.02 -0.06 2.17 1.01 -1.26 -1.63 121.20 119.67 1t22 s ILE 7 Ca 0.41 0.19 0.02 0.00 0.00 0.00 0.00 60.65 61.27 1t22 s ILE 7 Cb -0.12 -0.11 0.02 0.00 0.01 0.00 0.00 42.46 42.26 1t22 s ILE 7 CO 0.26 0.10 -0.09 -1.10 0.00 0.00 0.00 174.94 174.11 1t22 s GLN 8 N 1.05 1.34 -0.14 2.79 -0.21 -0.86 -5.01 119.66 118.61 1t22 s GLN 8 Ca -0.09 -0.28 -0.01 0.00 0.02 0.00 0.00 55.36 55.00 1t22 s GLN 8 Cb -0.13 -1.17 -0.02 0.00 1.00 0.00 0.00 33.01 32.69 1t22 s GLN 8 CO -0.03 -0.02 -0.11 0.08 -2.12 0.00 0.00 175.29 173.09 1t22 s VAL 9 N 0.78 3.17 0.19 1.09 1.01 -1.26 -1.13 120.40 124.25 1t22 s VAL 9 Ca -0.13 -0.61 -0.24 0.00 0.00 0.00 0.00 61.98 61.00 1t22 s VAL 9 Cb -0.15 -2.35 0.05 0.00 0.00 0.00 0.00 36.38 33.93 1t22 s VAL 9 CO 0.02 0.51 0.88 -0.72 0.00 0.00 0.00 175.10 175.79 1t22 s TYR 10 N 0.46 -0.16 0.12 5.22 1.13 -0.35 -4.55 117.35 119.22 1t22 s TYR 10 Ca -0.08 -0.19 0.02 0.00 -1.41 0.00 0.00 57.07 55.40 1t22 s TYR 10 Cb -0.16 0.66 -0.04 0.00 -1.10 0.00 0.00 41.96 41.33 1t22 s TYR 10 CO 0.04 -0.95 0.25 -1.54 -2.51 0.00 0.00 175.55 170.84 1t22 s SER 11 N -2.93 6.27 0.09 -0.18 1.04 -1.26 0.46 113.70 117.19 1t22 s SER 11 Ca 0.12 0.17 -0.19 0.00 0.48 0.00 0.00 55.95 56.53 1t22 s SER 11 Cb -0.03 -1.88 -0.09 0.00 0.10 0.00 0.00 66.02 64.13 1t22 s SER 11 CO 0.03 0.09 1.57 -0.09 0.98 0.00 0.00 173.24 175.82 1t22 h ARG 12 N 2.45 0.36 -6.20 4.02 2.43 -1.63 -3.45 114.38 112.37 1t22 h ARG 12 Ca -0.47 -0.09 -0.57 0.00 -0.81 0.00 0.00 59.98 58.03 1t22 h ARG 12 Cb 1.18 -0.05 -0.11 0.00 -0.42 0.00 0.00 29.97 30.58 1t22 h ARG 12 CO 0.70 0.49 -0.67 -1.01 -1.51 0.00 0.00 179.97 177.97 1t22 s HIS 13 N -5.24 2.60 0.30 2.20 3.76 -1.26 -5.05 115.29 112.59 1t22 s HIS 13 Ca -0.14 -0.26 -0.28 0.00 -0.15 0.00 0.00 55.06 54.24 1t22 s HIS 13 Cb 0.07 -1.16 -0.14 0.00 1.11 0.00 0.00 32.58 32.47 1t22 s HIS 13 CO 0.73 0.64 1.06 -2.30 -0.85 0.00 0.00 174.74 174.01 1t22 n PRO 14 N -0.84 1.49 -2.88 8.40 -0.02 -1.26 -4.89 135.00 135.00 1t22 n PRO 14 Ca -0.06 0.52 -0.40 0.00 -2.02 0.00 0.00 63.50 61.55 1t22 n PRO 14 Cb 0.59 -1.93 -0.06 0.00 -0.02 0.00 0.00 33.50 32.08 1t22 n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1t22 s ALA 15 N -1.07 3.39 -0.13 3.55 0.00 -1.26 -5.05 121.76 121.18 1t22 s ALA 15 Ca 0.58 0.46 -0.05 0.00 0.00 0.00 0.00 51.96 52.95 1t22 s ALA 15 Cb -0.67 -3.07 0.06 0.00 0.00 0.00 0.00 23.12 19.44 1t22 s ALA 15 CO 0.60 0.22 0.27 -1.21 0.00 0.00 0.00 175.76 175.65 1t22 s GLU 16 N -0.99 0.16 0.27 0.00 0.41 -1.26 -5.11 118.70 112.18 1t22 s GLU 16 Ca 0.39 0.75 -0.30 0.00 -0.41 0.00 0.00 54.97 55.40 1t22 s GLU 16 Cb -0.24 -0.02 -0.14 0.00 -1.78 0.00 0.00 34.13 31.95 1t22 s GLU 16 CO 0.28 -0.27 1.20 0.09 -0.49 0.00 0.00 175.26 176.07 1t22 n ASN 17 N 5.26 1.99 0.00 -0.19 3.02 -1.26 -0.94 115.26 123.14 1t22 n ASN 17 Ca -0.08 1.17 0.00 0.00 -0.03 0.00 0.00 54.58 55.64 1t22 n ASN 17 Cb 0.50 -1.35 0.00 0.00 -0.61 0.00 0.00 39.78 38.32 1t22 n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1t22 n GLY 18 N 1.50 2.80 3.52 7.41 0.00 0.20 -4.98 105.19 115.64 1t22 n GLY 18 Ca 0.10 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.76 1t22 n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1t22 s LYS 19 N -0.07 3.80 0.36 1.61 2.20 -0.12 -4.99 119.74 122.52 1t22 s LYS 19 Ca 0.00 -0.41 -0.26 0.00 -0.36 0.00 0.00 55.97 54.94 1t22 s LYS 19 Cb 0.00 -3.37 -0.13 0.00 -1.51 0.00 0.00 37.83 32.82 1t22 s LYS 19 CO 0.00 -0.08 0.90 0.45 -0.36 0.00 0.00 175.35 176.26 1t22 n SER 20 N 4.62 0.75 -0.44 1.43 2.88 -1.26 -4.34 113.62 117.26 1t22 n SER 20 Ca -0.16 1.07 0.00 0.00 -1.33 0.00 0.00 58.87 58.45 1t22 n SER 20 Cb 0.52 -1.26 0.00 0.00 -0.75 0.00 0.00 64.21 62.71 1t22 n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 1t22 n ASN 21 N 1.01 0.00 -3.83 -3.46 2.85 0.69 -4.99 115.26 107.52 1t22 n ASN 21 Ca 0.10 -0.44 -0.20 0.00 -0.11 0.00 0.00 54.58 53.93 1t22 n ASN 21 Cb 0.36 0.00 -0.17 0.00 1.24 0.00 0.00 39.78 41.21 1t22 n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1t22 s PHE 22 N -4.76 0.63 -0.18 1.20 0.40 -1.26 -1.34 117.98 112.67 1t22 s PHE 22 Ca 0.00 -0.15 -0.19 0.00 -0.60 0.00 0.00 56.93 55.99 1t22 s PHE 22 Cb 0.00 -0.66 -0.03 0.00 0.51 0.00 0.00 43.02 42.84 1t22 s PHE 22 CO 0.00 -0.23 0.56 -1.17 0.70 0.00 0.00 175.22 175.08 1t22 s LEU 23 N 1.31 4.17 0.04 -0.37 2.96 0.66 -1.44 118.68 126.01 1t22 s LEU 23 Ca -0.05 0.76 0.07 0.00 -0.22 0.00 0.00 54.13 54.70 1t22 s LEU 23 Cb -0.13 -2.78 -0.03 0.00 0.50 0.00 0.00 46.19 43.74 1t22 s LEU 23 CO -0.02 -0.18 -0.19 0.20 -1.32 0.00 0.00 176.35 174.83 1t22 s ASN 24 N 1.08 3.71 -0.26 3.68 0.01 0.17 -2.22 114.94 121.12 1t22 s ASN 24 Ca 0.26 -0.46 -0.02 0.00 -0.71 0.00 0.00 52.86 51.94 1t22 s ASN 24 Cb -0.16 -0.56 0.08 0.00 0.41 0.00 0.00 41.25 41.03 1t22 s ASN 24 CO 0.10 0.25 0.07 0.00 -1.51 0.00 0.00 177.10 176.02 1t22 s TYR 26 N 1.76 3.19 -0.13 0.00 5.04 -0.29 -1.37 117.35 125.56 1t22 s TYR 26 Ca 0.05 0.03 -0.03 0.00 -2.44 0.00 0.00 57.07 54.69 1t22 s TYR 26 Cb -0.17 -2.79 -0.03 0.00 0.35 0.00 0.00 41.96 39.32 1t22 s TYR 26 CO -0.20 -0.49 -0.04 0.14 -1.34 0.00 0.00 175.55 173.62 1t22 s VAL 27 N 2.18 3.91 0.31 3.14 -7.23 -0.08 -2.03 120.40 120.60 1t22 s VAL 27 Ca 0.15 -0.37 -0.10 0.00 -1.81 0.00 0.00 61.98 59.85 1t22 s VAL 27 Cb -0.16 -2.68 0.01 0.00 0.56 0.00 0.00 36.38 34.10 1t22 s VAL 27 CO 0.12 0.53 0.53 -0.94 -0.31 0.00 0.00 175.10 175.03 1t22 s SER 28 N -0.02 0.29 -0.55 4.85 1.04 -0.64 -0.37 113.70 118.30 1t22 s SER 28 Ca 0.01 -1.16 0.00 0.00 0.48 0.00 0.00 55.95 55.28 1t22 s SER 28 Cb -0.13 0.66 0.00 0.00 0.10 0.00 0.00 66.02 66.65 1t22 s SER 28 CO 0.03 -1.29 0.00 0.61 0.98 0.00 0.00 173.24 173.56 1t22 n GLY 29 N -0.47 0.68 3.91 7.32 0.00 -0.62 0.51 105.19 116.52 1t22 n GLY 29 Ca -0.02 -0.19 -0.21 0.00 0.00 0.00 0.00 46.02 45.60 1t22 n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1t22 s PHE 30 N -1.86 3.27 -0.28 1.61 -0.71 -1.20 -4.35 117.98 114.46 1t22 s PHE 30 Ca 0.00 -0.09 -0.18 0.00 -1.04 0.00 0.00 56.93 55.63 1t22 s PHE 30 Cb 0.00 -1.55 0.10 0.00 -1.21 0.00 0.00 43.02 40.35 1t22 s PHE 30 CO 0.00 0.42 0.79 -1.58 -1.34 0.00 0.00 175.22 173.51 1t22 s HIS 31 N -2.07 -0.86 1.16 3.49 2.46 -0.78 -1.41 115.29 117.28 1t22 s HIS 31 Ca 0.35 1.79 -0.18 0.00 0.47 0.00 0.00 55.06 57.49 1t22 s HIS 31 Cb -0.08 0.50 0.27 0.00 -0.13 0.00 0.00 32.58 33.13 1t22 s HIS 31 CO 0.28 -0.43 1.10 -1.25 -2.47 0.00 0.00 174.74 171.97 1t22 s PRO 32 N 1.29 -0.89 0.51 2.88 0.04 -1.26 -0.81 135.00 136.76 1t22 s PRO 32 Ca -0.07 0.07 0.29 0.00 0.04 0.00 0.00 61.00 61.33 1t22 s PRO 32 Cb -0.05 -1.62 1.16 0.00 0.04 0.00 0.00 34.50 34.03 1t22 s PRO 32 CO -0.15 -3.52 1.91 0.66 0.04 0.00 0.00 177.00 175.94 1t22 h SER 33 N -2.45 0.00 -2.73 6.66 4.64 -1.99 -3.44 113.55 114.24 1t22 h SER 33 Ca -0.47 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.31 1t22 h SER 33 Cb 1.30 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 63.42 1t22 h SER 33 CO 0.40 0.09 0.96 -1.81 -0.87 0.00 0.00 176.83 175.59 1t22 s ASP 34 N -5.91 6.62 -0.01 4.97 1.01 -1.26 -4.96 116.67 117.13 1t22 s ASP 34 Ca 0.01 2.49 -0.26 0.00 0.71 0.00 0.00 52.55 55.50 1t22 s ASP 34 Cb 0.09 -2.57 0.06 0.00 1.01 0.00 0.00 42.92 41.51 1t22 s ASP 34 CO 0.58 -0.86 0.58 -0.51 0.21 0.00 0.00 175.17 175.18 1t22 s ILE 35 N 2.26 0.02 -0.23 0.77 2.07 -1.26 -4.67 121.20 120.16 1t22 s ILE 35 Ca 0.72 -0.13 0.00 0.00 -1.41 0.00 0.00 60.65 59.84 1t22 s ILE 35 Cb -0.40 -0.94 0.03 0.00 0.13 0.00 0.00 42.46 41.28 1t22 s ILE 35 CO 0.32 -0.07 -0.11 -0.70 -1.91 0.00 0.00 174.94 172.46 1t22 s GLU 36 N -1.71 2.75 -0.10 3.50 2.12 -0.02 -4.98 118.70 120.26 1t22 s GLU 36 Ca -0.09 -1.01 0.03 0.00 0.36 0.00 0.00 54.97 54.26 1t22 s GLU 36 Cb -0.01 -2.84 0.01 0.00 0.26 0.00 0.00 34.13 31.54 1t22 s GLU 36 CO 0.05 -0.38 -0.19 0.08 -0.54 0.00 0.00 175.26 174.27 1t22 s VAL 37 N 1.27 1.73 0.03 3.70 1.01 -1.26 0.37 120.40 127.25 1t22 s VAL 37 Ca -0.00 -0.82 0.03 0.00 0.00 0.00 0.00 61.98 61.19 1t22 s VAL 37 Cb -0.16 -1.53 -0.02 0.00 0.00 0.00 0.00 36.38 34.67 1t22 s VAL 37 CO -0.07 0.49 -0.10 -1.81 0.00 0.00 0.00 175.10 173.60 1t22 s ASP 38 N 0.56 1.19 -0.13 3.32 1.01 0.61 -4.97 116.67 118.27 1t22 s ASP 38 Ca -0.15 -0.42 -0.08 0.00 0.71 0.00 0.00 52.55 52.61 1t22 s ASP 38 Cb -0.17 -0.05 -0.04 0.00 1.01 0.00 0.00 42.92 43.67 1t22 s ASP 38 CO 0.05 -0.04 0.15 -0.76 0.21 0.00 0.00 175.17 174.78 1t22 s LEU 39 N -1.09 4.36 -0.00 1.23 1.43 -1.26 0.19 118.68 123.54 1t22 s LEU 39 Ca -0.02 0.45 0.08 0.00 -1.03 0.00 0.00 54.13 53.60 1t22 s LEU 39 Cb -0.07 -2.09 -0.02 0.00 0.03 0.00 0.00 46.19 44.04 1t22 s LEU 39 CO 0.01 0.37 -0.24 -0.76 0.23 0.00 0.00 176.35 175.96 1t22 s LEU 40 N -0.82 2.07 -0.25 1.79 1.43 0.25 -1.04 118.68 122.12 1t22 s LEU 40 Ca 0.14 -0.47 0.01 0.00 -1.03 0.00 0.00 54.13 52.79 1t22 s LEU 40 Cb -0.12 -1.22 0.05 0.00 0.03 0.00 0.00 46.19 44.92 1t22 s LEU 40 CO 0.03 0.28 -0.10 -0.75 0.23 0.00 0.00 176.35 176.04 1t22 s LYS 41 N -0.72 2.50 -1.27 1.70 2.20 0.64 -1.26 119.74 123.54 1t22 s LYS 41 Ca 0.09 -1.18 -0.04 0.00 -0.36 0.00 0.00 55.97 54.49 1t22 s LYS 41 Cb -0.09 -2.89 -0.01 0.00 -1.51 0.00 0.00 37.83 33.33 1t22 s LYS 41 CO -0.00 -0.49 0.71 0.09 -0.36 0.00 0.00 175.35 175.31 1t22 n ASN 42 N 4.53 -2.15 0.00 1.43 3.02 0.97 -1.12 115.26 121.94 1t22 n ASN 42 Ca -0.16 -0.85 0.00 0.00 -0.03 0.00 0.00 54.58 53.54 1t22 n ASN 42 Cb 0.44 -4.00 0.00 0.00 -0.61 0.00 0.00 39.78 35.62 1t22 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1t22 n GLY 43 N -1.58 0.42 3.64 7.41 0.00 -1.26 -4.97 105.19 108.84 1t22 n GLY 43 Ca -0.25 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.42 1t22 n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1t22 s GLU 44 N -0.58 2.88 0.11 1.61 2.02 -0.27 -5.04 118.70 119.42 1t22 s GLU 44 Ca 0.00 -0.47 -0.31 0.00 0.02 0.00 0.00 54.97 54.21 1t22 s GLU 44 Cb 0.00 -2.71 -0.09 0.00 0.10 0.00 0.00 34.13 31.43 1t22 s GLU 44 CO 0.00 0.69 1.61 0.50 0.02 0.00 0.00 175.26 178.07 1t22 s ARG 45 N -0.86 4.21 0.16 1.61 3.52 -1.26 -0.26 118.95 126.06 1t22 s ARG 45 Ca 0.13 2.33 -0.26 0.00 -0.13 0.00 0.00 55.73 57.80 1t22 s ARG 45 Cb -0.11 -3.41 -0.08 0.00 -1.56 0.00 0.00 34.95 29.79 1t22 s ARG 45 CO 0.02 -0.67 0.79 0.42 -0.81 0.00 0.00 175.30 175.05 1t22 s ILE 46 N 2.00 4.38 0.46 4.11 1.01 -0.21 -4.88 121.20 128.07 1t22 s ILE 46 Ca 0.72 1.74 0.03 0.00 0.00 0.00 0.00 60.65 63.13 1t22 s ILE 46 Cb -0.41 -4.16 0.01 0.00 0.01 0.00 0.00 42.46 37.91 1t22 s ILE 46 CO 0.32 0.50 0.65 -1.61 0.00 0.00 0.00 174.94 174.80 1t22 s GLU 47 N -1.01 2.88 -0.01 2.79 2.02 -1.26 -4.44 118.70 119.68 1t22 s GLU 47 Ca 0.37 -0.78 0.00 0.00 0.02 0.00 0.00 54.97 54.58 1t22 s GLU 47 Cb -0.23 -2.61 0.00 0.00 0.10 0.00 0.00 34.13 31.39 1t22 s GLU 47 CO 0.26 -0.34 0.00 1.63 0.02 0.00 0.00 175.26 176.83 1t22 n LYS 48 N -2.05 -1.11 -1.84 1.61 4.76 -1.26 -4.96 118.16 113.32 1t22 n LYS 48 Ca 0.04 0.28 -0.41 0.00 -2.87 0.00 0.00 58.31 55.35 1t22 n LYS 48 Cb 0.59 -4.12 -0.02 0.00 -1.84 0.00 0.00 35.03 29.64 1t22 n LYS 48 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 1t22 s VAL 49 N -1.45 2.20 0.41 -0.18 1.01 -1.26 -4.99 120.40 116.14 1t22 s VAL 49 Ca 0.00 0.17 0.08 0.00 0.00 0.00 0.00 61.98 62.23 1t22 s VAL 49 Cb 0.00 -3.11 -0.04 0.00 0.00 0.00 0.00 36.38 33.24 1t22 s VAL 49 CO 0.00 0.03 0.28 -1.61 0.00 0.00 0.00 175.10 173.80 1t22 s GLU 50 N -0.70 2.40 0.03 2.72 2.02 -0.91 -4.96 118.70 119.30 1t22 s GLU 50 Ca 0.61 -1.66 -0.20 0.00 0.02 0.00 0.00 54.97 53.74 1t22 s GLU 50 Cb -0.46 -2.20 0.04 0.00 0.10 0.00 0.00 34.13 31.61 1t22 s GLU 50 CO 0.49 -0.14 0.45 -3.38 0.02 0.00 0.00 175.26 172.69 1t22 s HIS 51 N -2.52 -0.33 1.04 1.61 -3.43 -1.26 -1.11 115.29 109.29 1t22 s HIS 51 Ca 0.45 0.36 -0.13 0.00 -0.80 0.00 0.00 55.06 54.94 1t22 s HIS 51 Cb -0.00 0.25 0.21 0.00 -1.43 0.00 0.00 32.58 31.61 1t22 s HIS 51 CO 0.25 -0.57 1.09 -1.54 -2.00 0.00 0.00 174.74 171.98 1t22 s SER 52 N -1.85 2.30 0.10 7.38 1.04 -0.20 -4.98 113.70 117.49 1t22 s SER 52 Ca -0.07 1.11 -0.30 0.00 0.48 0.00 0.00 55.95 57.18 1t22 s SER 52 Cb -0.01 -1.74 -0.06 0.00 0.10 0.00 0.00 66.02 64.30 1t22 s SER 52 CO -0.00 -3.32 1.11 -1.81 0.98 0.00 0.00 173.24 170.19 1t22 s ASP 53 N -3.47 7.22 0.12 7.02 1.01 -1.26 -4.75 116.67 122.56 1t22 s ASP 53 Ca 0.66 1.97 -0.35 0.00 0.71 0.00 0.00 52.55 55.54 1t22 s ASP 53 Cb -0.18 -2.59 -0.16 0.00 1.01 0.00 0.00 42.92 41.00 1t22 s ASP 53 CO 0.58 -0.32 1.33 -0.11 0.21 0.00 0.00 175.17 176.86 1t22 n LEU 54 N 3.26 1.85 -4.11 1.23 7.94 -1.26 -4.95 117.00 120.95 1t22 n LEU 54 Ca 0.06 1.12 -0.13 0.00 -1.11 0.00 0.00 56.01 55.95 1t22 n LEU 54 Cb 0.47 -1.24 -0.06 0.00 0.53 0.00 0.00 43.42 43.12 1t22 n LEU 54 CO 0.54 -0.99 0.03 -0.55 -1.11 0.00 0.00 177.39 175.30 1t22 s SER 55 N 0.41 0.54 0.17 1.96 0.15 -1.21 -5.04 113.70 110.67 1t22 s SER 55 Ca 0.80 -1.35 -0.07 0.00 0.70 0.00 0.00 55.95 56.03 1t22 s SER 55 Cb -0.88 0.56 -0.02 0.00 -1.71 0.00 0.00 66.02 63.97 1t22 s SER 55 CO 0.47 -1.12 0.25 0.72 1.20 0.00 0.00 173.24 174.76 1t22 s PHE 56 N -3.63 0.52 0.71 3.44 -0.12 -1.26 -1.14 117.98 116.50 1t22 s PHE 56 Ca 0.32 -0.88 -0.01 0.00 -0.05 0.00 0.00 56.93 56.31 1t22 s PHE 56 Cb 0.02 -0.14 0.11 0.00 -0.63 0.00 0.00 43.02 42.38 1t22 s PHE 56 CO 0.16 -0.70 0.98 -1.12 -0.05 0.00 0.00 175.22 174.49 1t22 s SER 57 N -3.00 4.45 0.39 1.98 0.01 0.47 -4.93 113.70 113.09 1t22 s SER 57 Ca 0.20 -0.26 0.12 0.00 1.31 0.00 0.00 55.95 57.32 1t22 s SER 57 Cb 0.04 -0.19 0.94 0.00 0.21 0.00 0.00 66.02 67.02 1t22 s SER 57 CO 0.02 -1.78 1.90 0.50 0.41 0.00 0.00 173.24 174.28 1t22 h LYS 58 N -0.49 0.53 -0.68 12.44 1.63 -2.03 0.21 116.57 128.19 1t22 h LYS 58 Ca -0.38 -0.03 0.00 0.00 -0.85 0.00 0.00 60.65 59.39 1t22 h LYS 58 Cb 1.27 -0.12 0.00 0.00 -0.60 0.00 0.00 32.23 32.78 1t22 h LYS 58 CO 0.43 0.35 0.00 -0.40 -3.45 0.00 0.00 179.45 176.38 1t22 n ASP 59 N -4.51 1.82 0.00 4.20 5.75 -1.26 -4.87 116.55 117.68 1t22 n ASP 59 Ca 0.15 -2.16 0.00 0.00 -0.01 0.00 0.00 54.79 52.77 1t22 n ASP 59 Cb 0.48 -0.42 0.00 0.00 -1.03 0.00 0.00 41.12 40.16 1t22 n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1t22 n TRP 60 N 0.12 0.00 -2.31 2.11 7.02 0.74 -4.99 117.44 120.12 1t22 n TRP 60 Ca 0.07 0.00 -0.41 0.00 -1.02 0.00 0.00 57.50 56.14 1t22 n TRP 60 Cb 0.39 -0.48 -0.03 0.00 -2.42 0.00 0.00 31.31 28.76 1t22 n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1t22 s SER 61 N -2.89 7.03 0.56 -0.99 1.04 -1.26 -4.63 113.70 112.56 1t22 s SER 61 Ca 0.00 2.36 -0.15 0.00 0.48 0.00 0.00 55.95 58.64 1t22 s SER 61 Cb 0.00 -2.62 -0.06 0.00 0.10 0.00 0.00 66.02 63.44 1t22 s SER 61 CO 0.00 -0.38 1.01 -0.36 0.98 0.00 0.00 173.24 174.49 1t22 s PHE 62 N -0.45 3.39 -0.03 5.02 0.08 -0.50 -0.39 117.98 125.10 1t22 s PHE 62 Ca 0.51 1.44 -0.07 0.00 0.12 0.00 0.00 56.93 58.92 1t22 s PHE 62 Cb -0.35 -2.82 0.01 0.00 -0.57 0.00 0.00 43.02 39.30 1t22 s PHE 62 CO 0.41 -0.60 0.17 1.52 -0.10 0.00 0.00 175.22 176.62 1t22 s TYR 63 N -2.73 -0.08 -0.02 0.36 1.13 -0.29 -1.58 117.35 114.14 1t22 s TYR 63 Ca 0.59 0.17 -0.10 0.00 -1.41 0.00 0.00 57.07 56.32 1t22 s TYR 63 Cb -0.11 0.01 0.01 0.00 -1.10 0.00 0.00 41.96 40.77 1t22 s TYR 63 CO 0.38 -0.21 0.22 -0.51 -2.51 0.00 0.00 175.55 172.92 1t22 s LEU 64 N -0.73 1.21 -0.18 -3.49 1.43 0.50 -3.36 118.68 114.07 1t22 s LEU 64 Ca -0.08 0.00 -0.01 0.00 -1.03 0.00 0.00 54.13 53.01 1t22 s LEU 64 Cb -0.05 0.93 0.00 0.00 0.03 0.00 0.00 46.19 47.11 1t22 s LEU 64 CO 0.01 -0.36 -0.14 -0.22 0.23 0.00 0.00 176.35 175.87 1t22 s LEU 65 N -1.16 2.48 -0.05 1.79 2.96 -1.26 -0.91 118.68 122.54 1t22 s LEU 65 Ca -0.12 -0.50 -0.02 0.00 -0.22 0.00 0.00 54.13 53.27 1t22 s LEU 65 Cb -0.06 -1.59 -0.04 0.00 0.50 0.00 0.00 46.19 45.01 1t22 s LEU 65 CO 0.02 0.03 0.05 -0.31 -1.32 0.00 0.00 176.35 174.82 1t22 s TYR 66 N 1.15 3.25 0.19 5.38 1.51 -0.47 -1.03 117.35 127.33 1t22 s TYR 66 Ca 0.01 0.23 -0.18 0.00 -1.01 0.00 0.00 57.07 56.12 1t22 s TYR 66 Cb -0.14 -1.77 0.03 0.00 -0.11 0.00 0.00 41.96 39.97 1t22 s TYR 66 CO -0.05 0.53 0.52 1.52 -1.11 0.00 0.00 175.55 176.97 1t22 s TYR 67 N -1.04 -0.17 -0.08 2.71 1.13 -0.27 -0.96 117.35 118.67 1t22 s TYR 67 Ca 0.18 -0.16 -0.30 0.00 -1.41 0.00 0.00 57.07 55.38 1t22 s TYR 67 Cb -0.12 0.40 0.11 0.00 -1.10 0.00 0.00 41.96 41.26 1t22 s TYR 67 CO 0.08 -0.90 0.92 -0.08 -2.51 0.00 0.00 175.55 173.05 1t22 s THR 68 N -3.86 0.00 0.49 -3.49 -1.32 -0.94 -2.15 115.64 104.38 1t22 s THR 68 Ca 0.08 0.00 -0.20 0.00 -1.21 0.00 0.00 61.69 60.36 1t22 s THR 68 Cb -0.01 -1.00 -0.08 0.00 -1.51 0.00 0.00 72.50 69.90 1t22 s THR 68 CO -0.04 0.00 1.04 -1.61 -2.21 0.00 0.00 174.62 171.79 1t22 s GLU 69 N -2.00 3.77 0.24 7.08 2.02 -1.26 -0.24 118.70 128.31 1t22 s GLU 69 Ca 0.00 1.35 -0.22 0.00 0.02 0.00 0.00 54.97 56.12 1t22 s GLU 69 Cb -0.01 -2.09 0.03 0.00 0.10 0.00 0.00 34.13 32.17 1t22 s GLU 69 CO -0.02 -0.45 0.80 -0.59 0.02 0.00 0.00 175.26 175.01 1t22 s PHE 70 N -2.01 -0.17 -0.24 1.61 -0.71 -0.45 -4.76 117.98 111.25 1t22 s PHE 70 Ca 0.67 -0.24 -0.01 0.00 -1.04 0.00 0.00 56.93 56.31 1t22 s PHE 70 Cb -0.16 0.69 0.07 0.00 -1.21 0.00 0.00 43.02 42.40 1t22 s PHE 70 CO 0.21 -1.11 0.01 0.99 -1.34 0.00 0.00 175.22 173.99 1t22 s THR 71 N -3.70 1.05 0.55 -4.49 2.01 -1.26 -0.22 115.64 109.57 1t22 s THR 71 Ca 0.11 -1.04 -0.20 0.00 0.31 0.00 0.00 61.69 60.87 1t22 s THR 71 Cb -0.04 -1.51 -0.05 0.00 0.01 0.00 0.00 72.50 70.91 1t22 s THR 71 CO 0.05 -0.27 1.23 -2.16 -0.69 0.00 0.00 174.62 172.78 1t22 s PRO 72 N 1.60 3.20 0.29 4.92 0.04 -1.26 -4.76 135.00 139.03 1t22 s PRO 72 Ca -0.00 1.90 0.05 0.00 0.04 0.00 0.00 61.00 62.99 1t22 s PRO 72 Cb -0.18 -2.11 -0.03 0.00 0.04 0.00 0.00 34.50 32.21 1t22 s PRO 72 CO -0.11 -1.05 0.23 0.95 0.04 0.00 0.00 177.00 177.07 1t22 s THR 73 N -1.52 0.02 0.26 1.26 -4.23 -1.26 -0.63 115.64 109.54 1t22 s THR 73 Ca 0.73 -2.00 0.04 0.00 -1.18 0.00 0.00 61.69 59.28 1t22 s THR 73 Cb -0.32 -2.50 0.00 0.00 1.34 0.00 0.00 72.50 71.02 1t22 s THR 73 CO 0.37 0.00 1.63 -0.33 -0.54 0.00 0.00 174.62 175.74 1t22 h GLU 74 N 2.27 0.31 0.00 3.99 5.08 -1.98 -3.39 114.58 120.86 1t22 h GLU 74 Ca -0.28 -0.17 0.00 0.00 -1.00 0.00 0.00 59.36 57.90 1t22 h GLU 74 Cb 1.24 0.01 0.00 0.00 0.50 0.00 0.00 28.75 30.50 1t22 h GLU 74 CO 0.42 0.73 -0.53 0.36 -1.00 0.00 0.00 179.01 178.99 1t22 n LYS 75 N -3.98 0.36 -1.50 2.33 2.85 -1.26 -4.99 118.16 111.97 1t22 n LYS 75 Ca -0.02 0.33 -0.52 0.00 -1.05 0.00 0.00 58.31 57.05 1t22 n LYS 75 Cb 0.53 -1.34 -0.05 0.00 -0.65 0.00 0.00 35.03 33.53 1t22 n LYS 75 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 177.40 177.10 1t22 n ASP 76 N -3.97 0.21 -4.45 -5.58 8.00 -1.26 -4.96 116.55 104.54 1t22 n ASP 76 Ca -0.07 1.14 -0.35 0.00 0.71 0.00 0.00 54.79 56.22 1t22 n ASP 76 Cb 0.27 -1.05 -0.13 0.00 -0.02 0.00 0.00 41.12 40.20 1t22 n ASP 76 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 1t22 s GLU 77 N -0.44 3.61 0.17 -1.24 0.41 -1.26 -4.68 118.70 115.26 1t22 s GLU 77 Ca 0.76 -0.53 0.06 0.00 -0.41 0.00 0.00 54.97 54.85 1t22 s GLU 77 Cb -1.00 -3.04 -0.04 0.00 -1.78 0.00 0.00 34.13 28.27 1t22 s GLU 77 CO 0.55 0.04 0.07 0.71 -0.49 0.00 0.00 175.26 176.14 1t22 s TYR 78 N 0.90 3.00 0.18 1.61 2.02 -1.26 -0.02 117.35 123.77 1t22 s TYR 78 Ca 0.01 -0.08 -0.24 0.00 -0.37 0.00 0.00 57.07 56.39 1t22 s TYR 78 Cb -0.14 -1.45 0.05 0.00 -0.40 0.00 0.00 41.96 40.03 1t22 s TYR 78 CO 0.02 0.52 0.87 0.00 -1.57 0.00 0.00 175.55 175.38 1t22 s ALA 79 N -1.75 -1.54 -0.03 3.71 0.00 -0.39 -0.37 121.76 121.39 1t22 s ALA 79 Ca 0.29 0.09 0.07 0.00 0.00 0.00 0.00 51.96 52.42 1t22 s ALA 79 Cb -0.10 0.69 -0.02 0.00 0.00 0.00 0.00 23.12 23.70 1t22 s ALA 79 CO 0.21 -1.00 -0.25 0.00 0.00 0.00 0.00 175.76 174.72 1t22 s ARG 81 N -0.51 2.37 -0.07 0.00 3.52 0.13 -0.55 118.95 123.84 1t22 s ARG 81 Ca 0.07 -0.60 0.05 0.00 -0.13 0.00 0.00 55.73 55.12 1t22 s ARG 81 Cb -0.10 -2.10 -0.01 0.00 -1.56 0.00 0.00 34.95 31.18 1t22 s ARG 81 CO -0.00 -0.17 -0.24 0.08 -0.81 0.00 0.00 175.30 174.17 1t22 s VAL 82 N 1.27 1.97 -0.02 7.11 1.01 0.12 -0.28 120.40 131.58 1t22 s VAL 82 Ca 0.01 -1.00 0.05 0.00 0.00 0.00 0.00 61.98 61.04 1t22 s VAL 82 Cb -0.14 -1.68 -0.01 0.00 0.00 0.00 0.00 36.38 34.55 1t22 s VAL 82 CO -0.07 0.55 -0.18 0.21 0.00 0.00 0.00 175.10 175.60 1t22 s ASN 83 N 0.06 2.09 0.07 3.32 2.47 0.16 0.21 114.94 123.31 1t22 s ASN 83 Ca -0.09 -0.33 -0.18 0.00 0.42 0.00 0.00 52.86 52.68 1t22 s ASN 83 Cb -0.15 -0.30 0.04 0.00 -1.45 0.00 0.00 41.25 39.39 1t22 s ASN 83 CO 0.05 0.21 0.43 -2.28 -3.72 0.00 0.00 177.10 171.79 1t22 s HIS 84 N -0.33 -0.28 0.54 0.43 5.65 -1.26 -0.84 115.29 119.20 1t22 s HIS 84 Ca 0.05 0.18 0.27 0.00 0.25 0.00 0.00 55.06 55.81 1t22 s HIS 84 Cb -0.08 0.25 1.43 0.00 -1.18 0.00 0.00 32.58 33.01 1t22 s HIS 84 CO -0.00 -0.62 1.97 -0.24 -0.65 0.00 0.00 174.74 175.20 1t22 h VAL 85 N 2.80 0.66 0.00 0.89 3.04 -1.95 -0.45 116.25 121.25 1t22 h VAL 85 Ca -0.32 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.37 1t22 h VAL 85 Cb 1.22 0.70 0.00 0.00 -2.01 0.00 0.00 31.29 31.20 1t22 h VAL 85 CO 0.44 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.35 1t22 n THR 86 N -4.29 0.08 -3.95 3.17 -2.24 -1.26 -4.79 114.28 101.01 1t22 n THR 86 Ca 0.11 0.02 -0.35 0.00 -2.27 0.00 0.00 64.05 61.55 1t22 n THR 86 Cb 0.66 -0.54 -0.08 0.00 -2.10 0.00 0.00 70.33 68.27 1t22 n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1t22 s LEU 87 N -2.86 4.07 0.55 3.22 1.43 -0.18 -4.96 118.68 119.95 1t22 s LEU 87 Ca 0.18 0.25 0.34 0.00 -1.03 0.00 0.00 54.13 53.87 1t22 s LEU 87 Cb 0.18 -2.01 1.37 0.00 0.03 0.00 0.00 46.19 45.77 1t22 s LEU 87 CO 0.48 0.28 1.99 0.28 0.23 0.00 0.00 176.35 179.61 1t22 h SER 88 N 5.92 0.00 -4.70 2.29 0.02 -1.86 -3.45 113.55 111.77 1t22 h SER 88 Ca -0.46 0.00 0.05 0.00 -0.84 0.00 0.00 61.79 60.54 1t22 h SER 88 Cb 1.19 0.00 -0.16 0.00 0.14 0.00 0.00 62.40 63.57 1t22 h SER 88 CO 0.66 0.00 0.39 0.00 -1.14 0.00 0.00 176.83 176.73 1t22 s GLN 89 N -3.67 0.93 0.15 3.45 0.00 -1.26 -5.14 119.66 114.13 1t22 s GLN 89 Ca 0.01 -0.20 -0.34 0.00 -0.00 0.00 0.00 55.36 54.83 1t22 s GLN 89 Cb 0.09 0.43 -0.15 0.00 0.00 0.00 0.00 33.01 33.38 1t22 s GLN 89 CO 0.54 -0.38 1.32 -2.30 0.00 0.00 0.00 175.29 174.48 1t22 n PRO 90 N 0.03 1.46 -3.62 9.60 -0.02 -1.26 -4.92 135.00 136.26 1t22 n PRO 90 Ca -0.12 0.52 -0.36 0.00 -2.02 0.00 0.00 63.50 61.52 1t22 n PRO 90 Cb 0.61 -2.14 -0.08 0.00 -0.02 0.00 0.00 33.50 31.88 1t22 n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1t22 s LYS 91 N 0.09 4.22 -0.23 -0.52 2.20 0.13 -4.89 119.74 120.74 1t22 s LYS 91 Ca 0.77 -0.06 -0.02 0.00 -0.36 0.00 0.00 55.97 56.30 1t22 s LYS 91 Cb -0.82 -3.43 0.01 0.00 -1.51 0.00 0.00 37.83 32.08 1t22 s LYS 91 CO 0.48 0.25 -0.08 0.42 -0.36 0.00 0.00 175.35 176.06 1t22 s ILE 92 N 0.47 2.93 -0.21 5.43 1.01 -1.26 0.11 121.20 129.68 1t22 s ILE 92 Ca 0.12 -0.80 -0.04 0.00 0.00 0.00 0.00 60.65 59.94 1t22 s ILE 92 Cb -0.12 -2.38 -0.01 0.00 0.01 0.00 0.00 42.46 39.95 1t22 s ILE 92 CO 0.01 0.35 -0.04 -0.69 0.00 0.00 0.00 174.94 174.58 1t22 s VAL 93 N 1.38 3.51 0.26 2.92 1.01 0.29 -4.96 120.40 124.81 1t22 s VAL 93 Ca 0.03 -0.45 -0.27 0.00 0.00 0.00 0.00 61.98 61.28 1t22 s VAL 93 Cb -0.15 -2.59 -0.09 0.00 0.00 0.00 0.00 36.38 33.55 1t22 s VAL 93 CO -0.06 0.43 0.91 -0.54 0.00 0.00 0.00 175.10 175.84 1t22 s LYS 94 N 1.28 4.70 0.15 2.72 1.02 -1.26 -0.59 119.74 127.76 1t22 s LYS 94 Ca 0.03 1.36 -0.30 0.00 0.02 0.00 0.00 55.97 57.08 1t22 s LYS 94 Cb -0.14 -3.10 -0.07 0.00 -0.52 0.00 0.00 37.83 34.00 1t22 s LYS 94 CO -0.01 0.44 1.19 -0.46 -0.92 0.00 0.00 175.35 175.58 1t22 s TRP 95 N -1.34 3.45 -0.22 3.18 -0.00 0.49 -4.89 118.94 119.62 1t22 s TRP 95 Ca 0.43 1.41 0.00 0.00 -0.00 0.00 0.00 56.10 57.95 1t22 s TRP 95 Cb -0.23 -3.41 0.06 0.00 -0.00 0.00 0.00 33.47 29.89 1t22 s TRP 95 CO 0.28 -1.15 -0.05 0.34 -0.00 0.00 0.00 176.95 176.37 1t22 s ASP 96 N 0.34 3.56 0.33 5.86 -1.08 -1.26 -4.75 116.67 119.67 1t22 s ASP 96 Ca 0.54 -1.04 0.18 0.00 -0.52 0.00 0.00 52.55 51.71 1t22 s ASP 96 Cb -0.31 -1.08 0.98 0.00 -1.46 0.00 0.00 42.92 41.05 1t22 s ASP 96 CO 0.34 -0.23 1.51 -2.11 0.52 0.00 0.00 175.17 175.20 1t22 n ARG 97 N 4.75 0.12 -0.06 4.34 1.85 -1.26 -0.64 116.66 125.75 1t22 n ARG 97 Ca -0.12 0.61 0.11 0.00 -1.00 0.00 0.00 57.85 57.45 1t22 n ARG 97 Cb 0.45 -2.03 0.42 0.00 -1.05 0.00 0.00 32.46 30.25 1t22 n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 1t22 n ASP 98 N -2.18 1.50 0.00 2.89 8.00 -1.26 -4.80 116.55 120.71 1t22 n ASP 98 Ca -0.01 -1.64 0.00 0.00 0.71 0.00 0.00 54.79 53.84 1t22 n ASP 98 Cb 0.17 -0.08 0.00 0.00 -0.02 0.00 0.00 41.12 41.19 1t22 n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04