#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3b3i s ILE 1 N 0.00 5.22 -0.07 1.12 -4.36 -1.26 -5.10 121.20 116.75 3b3i s ILE 1 Ca 0.00 -0.06 0.01 0.00 -0.26 0.00 0.00 60.65 60.33 3b3i s ILE 1 Cb 0.00 -3.62 0.02 0.00 1.25 0.00 0.00 42.46 40.11 3b3i s ILE 1 CO 0.00 0.08 -0.07 -1.10 0.24 0.00 0.00 174.94 174.08 3b3i s GLN 2 N -2.59 1.27 -0.08 0.37 -0.21 -1.26 -4.36 119.66 112.81 3b3i s GLN 2 Ca 0.39 -0.22 0.02 0.00 0.02 0.00 0.00 55.36 55.58 3b3i s GLN 2 Cb -0.12 -1.24 0.01 0.00 1.00 0.00 0.00 33.01 32.66 3b3i s GLN 2 CO 0.25 -0.12 -0.15 1.03 -2.12 0.00 0.00 175.29 174.18 3b3i s ARG 3 N 1.17 2.06 0.27 2.91 0.52 0.69 -4.94 118.95 121.62 3b3i s ARG 3 Ca -0.06 -0.53 -0.29 0.00 -0.52 0.00 0.00 55.73 54.33 3b3i s ARG 3 Cb -0.14 -1.67 -0.09 0.00 0.52 0.00 0.00 34.95 33.56 3b3i s ARG 3 CO -0.02 0.03 0.99 -0.08 0.02 0.00 0.00 175.30 176.25 3b3i s THR 4 N 0.68 3.91 0.26 0.02 -1.32 -1.26 -1.76 115.64 116.17 3b3i s THR 4 Ca -0.14 1.87 -0.30 0.00 -1.21 0.00 0.00 61.69 61.92 3b3i s THR 4 Cb -0.16 -4.17 -0.10 0.00 -1.51 0.00 0.00 72.50 66.56 3b3i s THR 4 CO 0.04 0.40 1.37 -2.16 -2.21 0.00 0.00 174.62 172.06 3b3i s PRO 5 N -1.39 4.32 0.37 7.08 0.04 -1.26 -4.42 135.00 139.73 3b3i s PRO 5 Ca 0.44 2.22 -0.25 0.00 0.04 0.00 0.00 61.00 63.45 3b3i s PRO 5 Cb -0.27 -3.12 -0.09 0.00 0.04 0.00 0.00 34.50 31.06 3b3i s PRO 5 CO 0.33 -0.31 1.01 0.15 0.04 0.00 0.00 177.00 178.22 3b3i s LYS 6 N -0.71 4.32 -0.04 4.56 1.02 0.11 -4.91 119.74 124.09 3b3i s LYS 6 Ca 0.56 1.45 0.00 0.00 0.02 0.00 0.00 55.97 58.00 3b3i s LYS 6 Cb -0.40 -2.63 0.03 0.00 -0.52 0.00 0.00 37.83 34.30 3b3i s LYS 6 CO 0.45 0.01 -0.01 0.42 -0.92 0.00 0.00 175.35 175.30 3b3i s ILE 7 N -1.65 0.28 -0.05 2.17 1.01 -1.26 -1.82 121.20 119.88 3b3i s ILE 7 Ca 0.55 0.04 0.03 0.00 0.00 0.00 0.00 60.65 61.26 3b3i s ILE 7 Cb -0.21 -0.37 0.01 0.00 0.01 0.00 0.00 42.46 41.91 3b3i s ILE 7 CO 0.26 0.18 -0.12 -1.10 0.00 0.00 0.00 174.94 174.16 3b3i s GLN 8 N 1.08 1.52 -0.12 2.79 -0.21 -0.67 -5.00 119.66 119.05 3b3i s GLN 8 Ca -0.09 -0.41 0.02 0.00 0.02 0.00 0.00 55.36 54.89 3b3i s GLN 8 Cb -0.14 -1.30 -0.01 0.00 1.00 0.00 0.00 33.01 32.57 3b3i s GLN 8 CO -0.01 0.08 -0.18 0.08 -2.12 0.00 0.00 175.29 173.14 3b3i s VAL 9 N 0.46 2.55 0.10 1.09 1.01 -1.26 -0.68 120.40 123.67 3b3i s VAL 9 Ca -0.10 -0.84 -0.26 0.00 0.00 0.00 0.00 61.98 60.78 3b3i s VAL 9 Cb -0.13 -2.04 0.08 0.00 0.00 0.00 0.00 36.38 34.29 3b3i s VAL 9 CO 0.03 0.54 0.94 -0.72 0.00 0.00 0.00 175.10 175.88 3b3i s TYR 10 N 0.43 -0.20 0.14 5.22 1.13 -0.56 -4.52 117.35 118.98 3b3i s TYR 10 Ca -0.13 -0.05 0.02 0.00 -1.41 0.00 0.00 57.07 55.50 3b3i s TYR 10 Cb -0.17 0.61 -0.04 0.00 -1.10 0.00 0.00 41.96 41.26 3b3i s TYR 10 CO 0.06 -0.73 0.27 -1.54 -2.51 0.00 0.00 175.55 171.10 3b3i s SER 11 N -2.80 6.34 0.13 -0.18 1.04 -1.26 0.09 113.70 117.07 3b3i s SER 11 Ca 0.10 0.19 -0.16 0.00 0.48 0.00 0.00 55.95 56.56 3b3i s SER 11 Cb -0.01 -1.92 -0.00 0.00 0.10 0.00 0.00 66.02 64.19 3b3i s SER 11 CO -0.02 0.07 1.68 -0.09 0.98 0.00 0.00 173.24 175.87 3b3i h ARG 12 N 2.28 0.61 -6.33 4.02 2.43 -1.55 -3.45 114.38 112.38 3b3i h ARG 12 Ca -0.48 -0.11 -0.60 0.00 -0.81 0.00 0.00 59.98 57.98 3b3i h ARG 12 Cb 1.19 -0.10 -0.12 0.00 -0.42 0.00 0.00 29.97 30.52 3b3i h ARG 12 CO 0.70 0.57 -0.70 -1.01 -1.51 0.00 0.00 179.97 178.02 3b3i s HIS 13 N -5.55 2.61 0.20 2.20 3.76 -1.26 -5.04 115.29 112.21 3b3i s HIS 13 Ca -0.13 -0.24 -0.32 0.00 -0.15 0.00 0.00 55.06 54.22 3b3i s HIS 13 Cb 0.10 -1.22 -0.15 0.00 1.11 0.00 0.00 32.58 32.42 3b3i s HIS 13 CO 0.75 0.58 1.18 -2.30 -0.85 0.00 0.00 174.74 174.10 3b3i n PRO 14 N -0.38 1.33 -2.33 8.40 -0.02 -1.26 -4.85 135.00 135.90 3b3i n PRO 14 Ca -0.09 0.47 -0.42 0.00 -2.02 0.00 0.00 63.50 61.45 3b3i n PRO 14 Cb 0.57 -1.98 -0.03 0.00 -0.02 0.00 0.00 33.50 32.04 3b3i n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3b3i s ALA 15 N -0.28 3.54 -0.13 3.55 0.00 -1.26 -5.01 121.76 122.17 3b3i s ALA 15 Ca 0.70 0.76 -0.01 0.00 0.00 0.00 0.00 51.96 53.42 3b3i s ALA 15 Cb -0.80 -3.56 0.04 0.00 0.00 0.00 0.00 23.12 18.80 3b3i s ALA 15 CO 0.53 -0.85 -0.04 -2.00 0.00 0.00 0.00 175.76 173.40 3b3i s GLU 16 N 2.33 1.21 0.06 0.00 2.12 -1.26 -5.11 118.70 118.05 3b3i s GLU 16 Ca 0.60 -0.30 -0.37 0.00 0.36 0.00 0.00 54.97 55.26 3b3i s GLU 16 Cb -0.28 -1.69 -0.16 0.00 0.26 0.00 0.00 34.13 32.26 3b3i s GLU 16 CO 0.24 -0.38 1.42 0.09 -0.54 0.00 0.00 175.26 176.09 3b3i n ASN 17 N 4.97 1.94 0.00 -1.70 3.02 -1.26 -1.39 115.26 120.84 3b3i n ASN 17 Ca -0.11 1.11 0.00 0.00 -0.03 0.00 0.00 54.58 55.55 3b3i n ASN 17 Cb 0.49 -1.22 0.00 0.00 -0.61 0.00 0.00 39.78 38.44 3b3i n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3b3i n GLY 18 N 2.83 2.07 3.78 7.41 0.00 0.03 -5.00 105.19 116.31 3b3i n GLY 18 Ca 0.19 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.85 3b3i n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3b3i s LYS 19 N -0.35 4.00 0.37 1.61 1.02 -0.48 -4.97 119.74 120.94 3b3i s LYS 19 Ca 0.00 -0.05 -0.28 0.00 0.02 0.00 0.00 55.97 55.66 3b3i s LYS 19 Cb 0.00 -3.35 -0.11 0.00 -0.52 0.00 0.00 37.83 33.85 3b3i s LYS 19 CO 0.00 0.44 1.49 0.45 -0.92 0.00 0.00 175.35 176.81 3b3i s SER 20 N -0.08 6.35 0.08 2.83 0.15 -1.26 -4.15 113.70 117.63 3b3i s SER 20 Ca 0.14 3.04 -0.01 0.00 0.70 0.00 0.00 55.95 59.81 3b3i s SER 20 Cb -0.12 -2.67 0.00 0.00 -1.71 0.00 0.00 66.02 61.53 3b3i s SER 20 CO 0.03 -0.87 0.12 -3.20 1.20 0.00 0.00 173.24 170.52 3b3i n ASN 21 N 0.61 -0.35 -4.08 5.45 2.85 0.35 -5.00 115.26 115.08 3b3i n ASN 21 Ca 0.02 -1.44 -0.27 0.00 -0.11 0.00 0.00 54.58 52.77 3b3i n ASN 21 Cb 0.39 0.64 -0.17 0.00 1.24 0.00 0.00 39.78 41.88 3b3i n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3b3i s PHE 22 N -4.86 1.84 -0.21 1.20 0.40 -1.26 -1.88 117.98 113.21 3b3i s PHE 22 Ca 0.07 -0.74 -0.17 0.00 -0.60 0.00 0.00 56.93 55.49 3b3i s PHE 22 Cb -0.00 -1.30 -0.04 0.00 0.51 0.00 0.00 43.02 42.19 3b3i s PHE 22 CO 0.05 -0.35 0.43 -1.17 0.70 0.00 0.00 175.22 174.89 3b3i s LEU 23 N 0.62 4.14 -0.06 -0.37 2.96 0.50 -1.22 118.68 125.24 3b3i s LEU 23 Ca -0.15 0.54 0.03 0.00 -0.22 0.00 0.00 54.13 54.34 3b3i s LEU 23 Cb -0.16 -2.57 -0.02 0.00 0.50 0.00 0.00 46.19 43.93 3b3i s LEU 23 CO 0.04 -0.12 -0.14 0.20 -1.32 0.00 0.00 176.35 175.01 3b3i s ASN 24 N 1.14 4.03 -0.22 3.68 0.01 0.11 -1.75 114.94 121.94 3b3i s ASN 24 Ca 0.20 -0.21 0.02 0.00 -0.71 0.00 0.00 52.86 52.16 3b3i s ASN 24 Cb -0.15 -0.95 0.04 0.00 0.41 0.00 0.00 41.25 40.61 3b3i s ASN 24 CO 0.09 0.32 -0.12 0.00 -1.51 0.00 0.00 177.10 175.88 3b3i s TYR 26 N 1.29 3.18 -0.13 0.00 5.04 0.15 -1.09 117.35 125.78 3b3i s TYR 26 Ca -0.03 -0.36 -0.03 0.00 -2.44 0.00 0.00 57.07 54.21 3b3i s TYR 26 Cb -0.17 -2.37 -0.03 0.00 0.35 0.00 0.00 41.96 39.74 3b3i s TYR 26 CO -0.08 -0.37 -0.04 0.14 -1.34 0.00 0.00 175.55 173.85 3b3i s VAL 27 N 1.66 3.88 0.19 3.14 -7.23 -0.20 -1.67 120.40 120.18 3b3i s VAL 27 Ca 0.06 -0.37 -0.12 0.00 -1.81 0.00 0.00 61.98 59.73 3b3i s VAL 27 Cb -0.17 -2.67 0.00 0.00 0.56 0.00 0.00 36.38 34.10 3b3i s VAL 27 CO 0.08 0.52 0.40 -0.94 -0.31 0.00 0.00 175.10 174.85 3b3i s SER 28 N 0.05 -0.08 -0.34 4.85 1.04 -0.75 -0.61 113.70 117.86 3b3i s SER 28 Ca -0.00 -0.76 0.00 0.00 0.48 0.00 0.00 55.95 55.67 3b3i s SER 28 Cb -0.13 0.51 0.00 0.00 0.10 0.00 0.00 66.02 66.50 3b3i s SER 28 CO 0.03 -1.00 0.00 0.61 0.98 0.00 0.00 173.24 173.86 3b3i n GLY 29 N -0.29 0.63 3.81 7.32 0.00 -0.52 0.07 105.19 116.20 3b3i n GLY 29 Ca -0.07 -0.51 -0.26 0.00 0.00 0.00 0.00 46.02 45.18 3b3i n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3b3i s PHE 30 N -2.03 3.16 -0.28 1.61 -0.71 -1.21 -4.44 117.98 114.09 3b3i s PHE 30 Ca 0.00 -0.02 -0.20 0.00 -1.04 0.00 0.00 56.93 55.67 3b3i s PHE 30 Cb 0.00 -1.51 0.09 0.00 -1.21 0.00 0.00 43.02 40.40 3b3i s PHE 30 CO 0.00 0.52 0.79 -1.58 -1.34 0.00 0.00 175.22 173.61 3b3i s HIS 31 N -1.79 -0.83 1.30 3.49 2.46 -0.72 -1.07 115.29 118.12 3b3i s HIS 31 Ca 0.31 1.78 -0.21 0.00 0.47 0.00 0.00 55.06 57.42 3b3i s HIS 31 Cb -0.10 0.46 0.32 0.00 -0.13 0.00 0.00 32.58 33.13 3b3i s HIS 31 CO 0.24 -0.41 1.04 -1.25 -2.47 0.00 0.00 174.74 171.88 3b3i s PRO 32 N 1.08 -1.97 0.43 2.88 0.04 -1.26 -0.23 135.00 135.97 3b3i s PRO 32 Ca -0.06 0.02 0.23 0.00 0.04 0.00 0.00 61.00 61.23 3b3i s PRO 32 Cb -0.05 -1.50 0.36 0.00 0.04 0.00 0.00 34.50 33.35 3b3i s PRO 32 CO -0.12 -4.22 1.61 0.66 0.04 0.00 0.00 177.00 174.97 3b3i h SER 33 N -2.95 0.00 -2.33 6.66 4.64 -2.00 -3.45 113.55 114.13 3b3i h SER 33 Ca -0.44 -0.00 -0.54 0.00 -0.47 0.00 0.00 61.79 60.34 3b3i h SER 33 Cb 1.31 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 63.42 3b3i h SER 33 CO 0.31 0.00 1.27 -1.81 -0.87 0.00 0.00 176.83 175.73 3b3i s ASP 34 N -6.12 6.31 -0.02 4.97 1.01 -1.26 -4.95 116.67 116.60 3b3i s ASP 34 Ca 0.07 2.54 -0.18 0.00 0.71 0.00 0.00 52.55 55.69 3b3i s ASP 34 Cb 0.05 -2.53 0.03 0.00 1.01 0.00 0.00 42.92 41.49 3b3i s ASP 34 CO 0.67 -1.18 0.39 -0.51 0.21 0.00 0.00 175.17 174.74 3b3i s ILE 35 N 5.01 0.04 -0.09 0.77 2.07 -1.26 -4.60 121.20 123.15 3b3i s ILE 35 Ca 0.90 -0.37 0.03 0.00 -1.41 0.00 0.00 60.65 59.80 3b3i s ILE 35 Cb -0.41 -0.69 0.00 0.00 0.13 0.00 0.00 42.46 41.49 3b3i s ILE 35 CO 0.40 -0.20 -0.20 -1.61 -1.91 0.00 0.00 174.94 171.42 3b3i s GLU 36 N -1.27 2.58 -0.07 3.50 8.01 -0.34 -5.00 118.70 126.12 3b3i s GLU 36 Ca -0.13 -0.72 -0.01 0.00 0.01 0.00 0.00 54.97 54.13 3b3i s GLU 36 Cb -0.04 -1.99 0.03 0.00 -4.31 0.00 0.00 34.13 27.81 3b3i s GLU 36 CO 0.05 0.12 -0.02 0.08 0.01 0.00 0.00 175.26 175.50 3b3i s VAL 37 N 0.47 0.52 -0.03 2.63 1.01 -1.26 -0.59 120.40 123.15 3b3i s VAL 37 Ca -0.17 -0.00 0.05 0.00 0.00 0.00 0.00 61.98 61.85 3b3i s VAL 37 Cb -0.17 -0.62 -0.03 0.00 0.00 0.00 0.00 36.38 35.56 3b3i s VAL 37 CO 0.07 0.27 -0.16 -1.81 0.00 0.00 0.00 175.10 173.47 3b3i s ASP 38 N 1.65 3.90 -0.12 3.32 1.01 0.43 -4.96 116.67 121.90 3b3i s ASP 38 Ca 0.01 -0.26 -0.09 0.00 0.71 0.00 0.00 52.55 52.92 3b3i s ASP 38 Cb -0.13 -0.76 -0.04 0.00 1.01 0.00 0.00 42.92 43.00 3b3i s ASP 38 CO -0.04 0.33 0.19 -0.76 0.21 0.00 0.00 175.17 175.09 3b3i s LEU 39 N -0.84 4.36 -0.04 1.23 1.43 -1.26 0.24 118.68 123.80 3b3i s LEU 39 Ca 0.12 0.50 0.07 0.00 -1.03 0.00 0.00 54.13 53.78 3b3i s LEU 39 Cb -0.11 -2.17 -0.01 0.00 0.03 0.00 0.00 46.19 43.93 3b3i s LEU 39 CO 0.01 0.33 -0.24 -0.76 0.23 0.00 0.00 176.35 175.93 3b3i s LEU 40 N -0.68 2.04 -0.23 1.79 1.43 0.74 -0.46 118.68 123.31 3b3i s LEU 40 Ca 0.15 -0.46 -0.01 0.00 -1.03 0.00 0.00 54.13 52.78 3b3i s LEU 40 Cb -0.13 -1.27 0.02 0.00 0.03 0.00 0.00 46.19 44.84 3b3i s LEU 40 CO 0.04 0.27 -0.09 -0.75 0.23 0.00 0.00 176.35 176.05 3b3i s LYS 41 N -0.37 2.90 -1.60 1.70 2.20 0.24 -1.72 119.74 123.09 3b3i s LYS 41 Ca 0.03 -0.92 -0.15 0.00 -0.36 0.00 0.00 55.97 54.57 3b3i s LYS 41 Cb -0.11 -2.91 0.11 0.00 -1.51 0.00 0.00 37.83 33.41 3b3i s LYS 41 CO 0.01 -0.35 0.86 0.09 -0.36 0.00 0.00 175.35 175.60 3b3i n ASN 42 N 4.66 -3.77 0.00 1.43 3.02 0.96 -1.58 115.26 119.98 3b3i n ASN 42 Ca -0.17 -0.90 0.00 0.00 -0.03 0.00 0.00 54.58 53.47 3b3i n ASN 42 Cb 0.48 -3.31 0.00 0.00 -0.61 0.00 0.00 39.78 36.33 3b3i n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3b3i n GLY 43 N -1.57 2.87 3.89 7.41 0.00 -1.26 -5.04 105.19 111.49 3b3i n GLY 43 Ca 0.03 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.71 3b3i n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3b3i s GLU 44 N -0.62 3.51 0.06 1.61 0.41 -0.61 -5.00 118.70 118.06 3b3i s GLU 44 Ca 0.00 -0.17 -0.31 0.00 -0.41 0.00 0.00 54.97 54.08 3b3i s GLU 44 Cb 0.00 -3.10 -0.07 0.00 -1.78 0.00 0.00 34.13 29.18 3b3i s GLU 44 CO 0.00 0.67 1.50 0.50 -0.49 0.00 0.00 175.26 177.44 3b3i s ARG 45 N -1.75 4.25 0.10 1.61 3.52 -1.26 -0.59 118.95 124.83 3b3i s ARG 45 Ca 0.26 2.15 -0.30 0.00 -0.13 0.00 0.00 55.73 57.71 3b3i s ARG 45 Cb -0.13 -3.49 -0.06 0.00 -1.56 0.00 0.00 34.95 29.72 3b3i s ARG 45 CO 0.16 -0.61 1.06 0.42 -0.81 0.00 0.00 175.30 175.52 3b3i s ILE 46 N 2.14 4.27 0.30 4.11 1.01 0.39 -4.88 121.20 128.55 3b3i s ILE 46 Ca 0.68 1.80 -0.10 0.00 0.00 0.00 0.00 60.65 63.03 3b3i s ILE 46 Cb -0.36 -4.15 -0.07 0.00 0.01 0.00 0.00 42.46 37.88 3b3i s ILE 46 CO 0.30 0.23 0.64 -1.61 0.00 0.00 0.00 174.94 174.50 3b3i s GLU 47 N 0.29 3.81 -1.19 2.79 2.02 -1.26 -4.36 118.70 120.80 3b3i s GLU 47 Ca 0.51 0.35 0.00 0.00 0.02 0.00 0.00 54.97 55.85 3b3i s GLU 47 Cb -0.26 -2.54 0.00 0.00 0.10 0.00 0.00 34.13 31.43 3b3i s GLU 47 CO 0.31 0.18 0.00 1.63 0.02 0.00 0.00 175.26 177.40 3b3i n LYS 48 N -0.60 -0.85 -1.80 1.61 4.01 -1.26 -4.98 118.16 114.29 3b3i n LYS 48 Ca 0.01 0.82 -0.42 0.00 -0.51 0.00 0.00 58.31 58.22 3b3i n LYS 48 Cb 0.53 -4.87 -0.03 0.00 -0.51 0.00 0.00 35.03 30.16 3b3i n LYS 48 CO 0.00 0.00 0.00 0.08 -1.11 0.00 0.00 177.40 176.37 3b3i s VAL 49 N -2.48 2.26 0.32 -0.18 1.01 -1.26 -4.98 120.40 115.09 3b3i s VAL 49 Ca 0.00 0.18 0.04 0.00 0.00 0.00 0.00 61.98 62.20 3b3i s VAL 49 Cb 0.00 -3.11 -0.02 0.00 0.00 0.00 0.00 36.38 33.25 3b3i s VAL 49 CO 0.00 0.01 0.47 -1.61 0.00 0.00 0.00 175.10 173.97 3b3i s GLU 50 N 1.20 3.27 0.05 2.72 2.02 -0.60 -4.90 118.70 122.46 3b3i s GLU 50 Ca 0.73 -0.76 -0.12 0.00 0.02 0.00 0.00 54.97 54.84 3b3i s GLU 50 Cb -0.47 -2.79 0.01 0.00 0.10 0.00 0.00 34.13 30.98 3b3i s GLU 50 CO 0.32 0.16 0.27 -3.38 0.02 0.00 0.00 175.26 172.64 3b3i s HIS 51 N -2.18 -0.04 0.90 1.61 -3.43 -1.26 -0.50 115.29 110.39 3b3i s HIS 51 Ca 0.41 -0.14 -0.12 0.00 -0.80 0.00 0.00 55.06 54.41 3b3i s HIS 51 Cb -0.09 0.05 0.13 0.00 -1.43 0.00 0.00 32.58 31.24 3b3i s HIS 51 CO 0.32 -0.49 1.11 -1.54 -2.00 0.00 0.00 174.74 172.14 3b3i s SER 52 N -2.14 3.53 0.16 7.38 1.04 -0.22 -5.00 113.70 118.45 3b3i s SER 52 Ca -0.04 1.19 -0.26 0.00 0.48 0.00 0.00 55.95 57.31 3b3i s SER 52 Cb -0.00 -1.84 -0.08 0.00 0.10 0.00 0.00 66.02 64.20 3b3i s SER 52 CO -0.04 -2.56 0.81 -1.81 0.98 0.00 0.00 173.24 170.62 3b3i s ASP 53 N -3.76 7.41 -0.02 7.02 1.01 -1.26 -4.78 116.67 122.29 3b3i s ASP 53 Ca 0.63 1.68 -0.37 0.00 0.71 0.00 0.00 52.55 55.20 3b3i s ASP 53 Cb -0.16 -2.52 -0.15 0.00 1.01 0.00 0.00 42.92 41.10 3b3i s ASP 53 CO 0.55 0.16 1.57 -0.11 0.21 0.00 0.00 175.17 177.54 3b3i n LEU 54 N 1.83 2.35 -4.20 1.23 7.94 -1.26 -4.95 117.00 119.94 3b3i n LEU 54 Ca -0.04 1.08 -0.15 0.00 -1.11 0.00 0.00 56.01 55.79 3b3i n LEU 54 Cb 0.49 -1.24 -0.08 0.00 0.53 0.00 0.00 43.42 43.11 3b3i n LEU 54 CO 0.47 -0.61 -0.09 -0.55 -1.11 0.00 0.00 177.39 175.50 3b3i s SER 55 N 1.87 0.90 0.08 1.96 0.15 -1.23 -5.05 113.70 112.37 3b3i s SER 55 Ca 0.88 -1.53 -0.07 0.00 0.70 0.00 0.00 55.95 55.94 3b3i s SER 55 Cb -0.90 0.51 -0.01 0.00 -1.71 0.00 0.00 66.02 63.91 3b3i s SER 55 CO 0.51 -1.03 0.13 0.72 1.20 0.00 0.00 173.24 174.77 3b3i s PHE 56 N -3.67 0.24 0.78 3.44 -0.12 -1.26 -1.75 117.98 115.63 3b3i s PHE 56 Ca 0.37 -0.69 -0.03 0.00 -0.05 0.00 0.00 56.93 56.53 3b3i s PHE 56 Cb 0.03 -0.14 0.15 0.00 -0.63 0.00 0.00 43.02 42.43 3b3i s PHE 56 CO 0.20 -0.49 1.07 -1.12 -0.05 0.00 0.00 175.22 174.82 3b3i s SER 57 N -2.83 4.01 0.56 1.98 0.01 0.13 -4.92 113.70 112.65 3b3i s SER 57 Ca 0.05 -0.37 0.24 0.00 1.31 0.00 0.00 55.95 57.18 3b3i s SER 57 Cb 0.05 0.13 1.58 0.00 0.21 0.00 0.00 66.02 67.99 3b3i s SER 57 CO -0.10 -2.10 2.18 0.11 0.41 0.00 0.00 173.24 173.73 3b3i h LYS 58 N -0.77 0.00 -0.53 12.44 1.57 -2.03 0.52 116.57 127.77 3b3i h LYS 58 Ca -0.36 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.42 3b3i h LYS 58 Cb 1.26 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.57 3b3i h LYS 58 CO 0.37 0.00 0.00 -0.40 -0.57 0.00 0.00 179.45 178.85 3b3i n ASP 59 N -4.12 2.83 0.00 0.86 5.75 -1.26 -4.92 116.55 115.68 3b3i n ASP 59 Ca -0.02 -2.14 0.00 0.00 -0.01 0.00 0.00 54.79 52.62 3b3i n ASP 59 Cb 0.15 -0.38 0.00 0.00 -1.03 0.00 0.00 41.12 39.85 3b3i n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3b3i n TRP 60 N 0.73 0.00 -2.49 2.11 7.02 0.17 -5.01 117.44 119.97 3b3i n TRP 60 Ca 0.16 0.00 -0.34 0.00 -1.02 0.00 0.00 57.50 56.29 3b3i n TRP 60 Cb 0.50 -0.22 -0.03 0.00 -2.42 0.00 0.00 31.31 29.14 3b3i n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3b3i s SER 61 N -3.25 6.24 0.40 -0.99 1.04 -1.26 -4.64 113.70 111.25 3b3i s SER 61 Ca 0.00 1.99 -0.05 0.00 0.48 0.00 0.00 55.95 58.36 3b3i s SER 61 Cb 0.00 -2.57 -0.04 0.00 0.10 0.00 0.00 66.02 63.51 3b3i s SER 61 CO 0.00 -0.85 0.70 -0.36 0.98 0.00 0.00 173.24 173.71 3b3i s PHE 62 N -1.92 3.52 -0.02 5.02 0.08 -0.23 -0.69 117.98 123.73 3b3i s PHE 62 Ca 0.68 0.75 -0.04 0.00 0.12 0.00 0.00 56.93 58.44 3b3i s PHE 62 Cb -0.18 -2.23 0.00 0.00 -0.57 0.00 0.00 43.02 40.04 3b3i s PHE 62 CO 0.22 -0.08 0.10 1.52 -0.10 0.00 0.00 175.22 176.87 3b3i s TYR 63 N -2.46 0.00 0.00 0.36 -0.85 -0.72 -1.44 117.35 112.25 3b3i s TYR 63 Ca 0.46 0.01 -0.04 0.00 -0.52 0.00 0.00 57.07 56.98 3b3i s TYR 63 Cb -0.10 -0.03 -0.01 0.00 0.38 0.00 0.00 41.96 42.20 3b3i s TYR 63 CO 0.37 -0.16 0.07 -0.51 -1.52 0.00 0.00 175.55 173.80 3b3i s LEU 64 N -0.72 1.81 -0.17 -3.49 1.43 0.23 -3.53 118.68 114.24 3b3i s LEU 64 Ca -0.08 -0.27 -0.02 0.00 -1.03 0.00 0.00 54.13 52.74 3b3i s LEU 64 Cb -0.05 0.43 -0.01 0.00 0.03 0.00 0.00 46.19 46.59 3b3i s LEU 64 CO 0.00 -0.31 -0.10 -0.22 0.23 0.00 0.00 176.35 175.96 3b3i s LEU 65 N -1.24 2.74 -0.09 1.79 2.96 -1.26 -1.03 118.68 122.55 3b3i s LEU 65 Ca -0.13 -0.38 -0.01 0.00 -0.22 0.00 0.00 54.13 53.39 3b3i s LEU 65 Cb -0.08 -1.65 -0.03 0.00 0.50 0.00 0.00 46.19 44.93 3b3i s LEU 65 CO 0.00 0.08 -0.03 -0.31 -1.32 0.00 0.00 176.35 174.78 3b3i s TYR 66 N 0.87 3.07 -0.02 5.38 1.51 -0.25 -1.05 117.35 126.86 3b3i s TYR 66 Ca -0.03 0.09 -0.20 0.00 -1.01 0.00 0.00 57.07 55.91 3b3i s TYR 66 Cb -0.15 -1.78 0.04 0.00 -0.11 0.00 0.00 41.96 39.96 3b3i s TYR 66 CO 0.00 0.37 0.44 1.52 -1.11 0.00 0.00 175.55 176.78 3b3i s TYR 67 N -0.73 -0.35 -0.03 2.71 1.13 0.34 -0.29 117.35 120.14 3b3i s TYR 67 Ca 0.11 0.53 -0.21 0.00 -1.41 0.00 0.00 57.07 56.09 3b3i s TYR 67 Cb -0.11 0.22 0.04 0.00 -1.10 0.00 0.00 41.96 41.00 3b3i s TYR 67 CO 0.02 -0.49 0.46 -0.08 -2.51 0.00 0.00 175.55 172.95 3b3i s THR 68 N -1.47 0.03 0.30 -3.49 -1.32 -0.72 -1.56 115.64 107.42 3b3i s THR 68 Ca -0.11 -0.28 -0.29 0.00 -1.21 0.00 0.00 61.69 59.79 3b3i s THR 68 Cb -0.03 -0.77 -0.10 0.00 -1.51 0.00 0.00 72.50 70.09 3b3i s THR 68 CO 0.05 -0.16 1.31 -1.61 -2.21 0.00 0.00 174.62 172.00 3b3i s GLU 69 N -1.29 4.37 0.13 7.08 2.02 -1.26 -0.37 118.70 129.38 3b3i s GLU 69 Ca -0.12 2.18 -0.12 0.00 0.02 0.00 0.00 54.97 56.92 3b3i s GLU 69 Cb -0.03 -3.10 0.01 0.00 0.10 0.00 0.00 34.13 31.11 3b3i s GLU 69 CO 0.07 -0.19 0.32 -0.59 0.02 0.00 0.00 175.26 174.88 3b3i s PHE 70 N -0.87 0.08 -0.29 1.61 -0.71 -0.78 -4.83 117.98 112.18 3b3i s PHE 70 Ca 0.51 -0.45 0.02 0.00 -1.04 0.00 0.00 56.93 55.97 3b3i s PHE 70 Cb -0.39 0.09 0.08 0.00 -1.21 0.00 0.00 43.02 41.59 3b3i s PHE 70 CO 0.49 -0.69 -0.01 0.99 -1.34 0.00 0.00 175.22 174.66 3b3i s THR 71 N -3.88 1.91 0.38 -4.49 2.01 -1.26 -0.50 115.64 109.81 3b3i s THR 71 Ca 0.08 -1.77 -0.27 0.00 0.31 0.00 0.00 61.69 60.04 3b3i s THR 71 Cb 0.03 -2.25 -0.09 0.00 0.01 0.00 0.00 72.50 70.20 3b3i s THR 71 CO -0.07 -0.33 1.31 -2.16 -0.69 0.00 0.00 174.62 172.67 3b3i s PRO 72 N 1.16 4.11 0.45 4.92 0.04 -1.26 -4.79 135.00 139.63 3b3i s PRO 72 Ca 0.01 2.19 0.03 0.00 0.04 0.00 0.00 61.00 63.27 3b3i s PRO 72 Cb -0.19 -2.87 -0.02 0.00 0.04 0.00 0.00 34.50 31.46 3b3i s PRO 72 CO -0.09 -0.38 0.08 0.95 0.04 0.00 0.00 177.00 177.61 3b3i s THR 73 N -1.22 0.79 0.23 1.26 -4.23 -1.26 -0.79 115.64 110.42 3b3i s THR 73 Ca 0.54 -2.00 -0.00 0.00 -1.18 0.00 0.00 61.69 59.05 3b3i s THR 73 Cb -0.39 -2.26 -0.01 0.00 1.34 0.00 0.00 72.50 71.18 3b3i s THR 73 CO 0.51 0.00 1.58 -0.08 -0.54 0.00 0.00 174.62 176.09 3b3i h GLU 74 N 1.61 0.49 0.05 3.99 4.81 -1.97 -3.36 114.58 120.20 3b3i h GLU 74 Ca -0.38 -0.27 -0.37 0.00 -0.13 0.00 0.00 59.36 58.21 3b3i h GLU 74 Cb 1.29 0.01 -0.04 0.00 0.63 0.00 0.00 28.75 30.64 3b3i h GLU 74 CO 0.63 0.85 -2.17 0.36 -0.73 0.00 0.00 179.01 177.95 3b3i n LYS 75 N -4.00 0.70 -1.97 1.92 2.85 -1.26 -4.96 118.16 111.43 3b3i n LYS 75 Ca -0.02 0.20 -0.42 0.00 -1.05 0.00 0.00 58.31 57.02 3b3i n LYS 75 Cb 0.54 -1.64 -0.03 0.00 -0.65 0.00 0.00 35.03 33.25 3b3i n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 3b3i s ASP 76 N -6.59 6.63 -0.13 -5.58 1.01 -1.26 -5.00 116.67 105.75 3b3i s ASP 76 Ca -0.23 2.53 -0.13 0.00 0.71 0.00 0.00 52.55 55.43 3b3i s ASP 76 Cb 0.08 -2.58 -0.05 0.00 1.01 0.00 0.00 42.92 41.37 3b3i s ASP 76 CO 0.73 -0.82 0.29 -1.61 0.21 0.00 0.00 175.17 173.97 3b3i s GLU 77 N 1.58 4.10 0.13 8.23 2.02 -1.26 -4.71 118.70 128.79 3b3i s GLU 77 Ca 0.70 0.11 0.11 0.00 0.02 0.00 0.00 54.97 55.91 3b3i s GLU 77 Cb -0.41 -3.36 -0.04 0.00 0.10 0.00 0.00 34.13 30.41 3b3i s GLU 77 CO 0.31 0.38 -0.27 0.71 0.02 0.00 0.00 175.26 176.41 3b3i s TYR 78 N 0.04 2.31 0.20 1.61 2.02 -1.26 -0.03 117.35 122.24 3b3i s TYR 78 Ca 0.17 -0.38 -0.18 0.00 -0.37 0.00 0.00 57.07 56.32 3b3i s TYR 78 Cb -0.13 -1.25 0.03 0.00 -0.40 0.00 0.00 41.96 40.21 3b3i s TYR 78 CO 0.05 0.35 0.54 0.00 -1.57 0.00 0.00 175.55 174.92 3b3i s ALA 79 N -1.08 -0.96 -0.08 3.71 0.00 -0.70 -0.15 121.76 122.50 3b3i s ALA 79 Ca 0.14 -0.23 0.05 0.00 0.00 0.00 0.00 51.96 51.92 3b3i s ALA 79 Cb -0.10 0.86 -0.00 0.00 0.00 0.00 0.00 23.12 23.88 3b3i s ALA 79 CO 0.06 -0.82 -0.23 0.00 0.00 0.00 0.00 175.76 174.77 3b3i s ARG 81 N 0.20 3.28 -0.08 0.00 3.52 0.14 -1.52 118.95 124.49 3b3i s ARG 81 Ca -0.14 -0.71 0.04 0.00 -0.13 0.00 0.00 55.73 54.79 3b3i s ARG 81 Cb -0.16 -2.70 0.00 0.00 -1.56 0.00 0.00 34.95 30.53 3b3i s ARG 81 CO 0.07 0.01 -0.20 0.08 -0.81 0.00 0.00 175.30 174.45 3b3i s VAL 82 N 0.86 1.75 -0.05 7.11 1.01 0.08 -0.43 120.40 130.73 3b3i s VAL 82 Ca -0.04 -0.85 0.06 0.00 0.00 0.00 0.00 61.98 61.15 3b3i s VAL 82 Cb -0.15 -1.52 -0.01 0.00 0.00 0.00 0.00 36.38 34.70 3b3i s VAL 82 CO -0.00 0.49 -0.23 0.21 0.00 0.00 0.00 175.10 175.57 3b3i s ASN 83 N 0.33 2.84 0.07 3.32 3.04 0.25 -0.69 114.94 124.09 3b3i s ASN 83 Ca -0.14 -0.47 -0.16 0.00 0.04 0.00 0.00 52.86 52.13 3b3i s ASN 83 Cb -0.16 -0.78 0.03 0.00 -1.54 0.00 0.00 41.25 38.79 3b3i s ASN 83 CO 0.06 0.22 0.36 -2.28 -3.04 0.00 0.00 177.10 172.43 3b3i s HIS 84 N -0.11 -0.17 0.59 0.43 2.46 -1.26 -1.20 115.29 116.02 3b3i s HIS 84 Ca -0.04 0.01 0.29 0.00 0.47 0.00 0.00 55.06 55.80 3b3i s HIS 84 Cb -0.13 0.17 1.77 0.00 -0.13 0.00 0.00 32.58 34.26 3b3i s HIS 84 CO 0.03 -0.58 2.20 -0.24 -2.47 0.00 0.00 174.74 173.69 3b3i h VAL 85 N 2.90 0.50 0.00 0.89 3.04 -1.95 -0.82 116.25 120.82 3b3i h VAL 85 Ca -0.32 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.37 3b3i h VAL 85 Cb 1.21 0.94 0.00 0.00 -2.01 0.00 0.00 31.29 31.44 3b3i h VAL 85 CO 0.46 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.37 3b3i n THR 86 N -3.83 0.55 -4.10 3.17 -2.24 -1.26 -4.79 114.28 101.79 3b3i n THR 86 Ca -0.01 0.11 -0.34 0.00 -2.27 0.00 0.00 64.05 61.53 3b3i n THR 86 Cb 0.16 -0.78 -0.10 0.00 -2.10 0.00 0.00 70.33 67.51 3b3i n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3b3i s LEU 87 N -3.23 3.71 0.42 3.22 1.43 -0.31 -4.98 118.68 118.93 3b3i s LEU 87 Ca 0.10 0.06 0.23 0.00 -1.03 0.00 0.00 54.13 53.49 3b3i s LEU 87 Cb 0.14 -1.92 0.66 0.00 0.03 0.00 0.00 46.19 45.09 3b3i s LEU 87 CO 0.41 0.19 1.71 0.77 0.23 0.00 0.00 176.35 179.66 3b3i h SER 88 N 6.54 0.00 -5.09 2.29 4.64 -1.86 -3.45 113.55 116.62 3b3i h SER 88 Ca -0.37 0.00 -0.08 0.00 -0.47 0.00 0.00 61.79 60.87 3b3i h SER 88 Cb 1.17 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 63.11 3b3i h SER 88 CO 0.68 0.21 -0.23 0.00 -0.87 0.00 0.00 176.83 176.62 3b3i s GLN 89 N -3.40 0.89 0.45 4.77 -2.07 -1.26 -5.15 119.66 113.89 3b3i s GLN 89 Ca 0.03 -0.68 -0.25 0.00 -1.82 0.00 0.00 55.36 52.63 3b3i s GLN 89 Cb 0.08 0.38 -0.09 0.00 -1.09 0.00 0.00 33.01 32.30 3b3i s GLN 89 CO 0.66 -0.31 1.40 -2.30 -1.32 0.00 0.00 175.29 173.42 3b3i n PRO 90 N 0.18 2.19 -3.56 9.60 -0.02 -1.26 -4.94 135.00 137.18 3b3i n PRO 90 Ca -0.17 0.78 -0.37 0.00 -2.02 0.00 0.00 63.50 61.72 3b3i n PRO 90 Cb 0.61 -2.58 -0.08 0.00 -0.02 0.00 0.00 33.50 31.43 3b3i n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3b3i s LYS 91 N -2.41 4.18 -0.17 -0.52 2.20 0.13 -4.90 119.74 118.25 3b3i s LYS 91 Ca 0.61 -0.02 -0.04 0.00 -0.36 0.00 0.00 55.97 56.16 3b3i s LYS 91 Cb -0.46 -3.48 -0.03 0.00 -1.51 0.00 0.00 37.83 32.35 3b3i s LYS 91 CO 0.57 0.14 -0.02 0.42 -0.36 0.00 0.00 175.35 176.11 3b3i s ILE 92 N 0.79 3.98 -0.19 5.43 1.01 -1.26 -0.74 121.20 130.22 3b3i s ILE 92 Ca 0.14 -0.32 0.01 0.00 0.00 0.00 0.00 60.65 60.48 3b3i s ILE 92 Cb -0.13 -2.77 0.02 0.00 0.01 0.00 0.00 42.46 39.59 3b3i s ILE 92 CO 0.04 0.47 -0.19 -0.69 0.00 0.00 0.00 174.94 174.57 3b3i s VAL 93 N 0.57 2.13 0.30 2.92 1.01 -0.58 -4.99 120.40 121.76 3b3i s VAL 93 Ca -0.02 -0.97 -0.28 0.00 0.00 0.00 0.00 61.98 60.72 3b3i s VAL 93 Cb -0.14 -1.92 -0.09 0.00 0.00 0.00 0.00 36.38 34.22 3b3i s VAL 93 CO 0.02 0.49 0.99 -0.54 0.00 0.00 0.00 175.10 176.07 3b3i s LYS 94 N 1.29 4.61 0.03 2.72 1.02 -1.26 -1.33 119.74 126.81 3b3i s LYS 94 Ca 0.04 1.50 -0.30 0.00 0.02 0.00 0.00 55.97 57.22 3b3i s LYS 94 Cb -0.14 -2.98 -0.06 0.00 -0.52 0.00 0.00 37.83 34.14 3b3i s LYS 94 CO -0.12 0.27 1.37 -0.46 -0.92 0.00 0.00 175.35 175.49 3b3i s TRP 95 N -1.41 3.03 -0.20 3.18 -0.00 0.78 -4.89 118.94 119.43 3b3i s TRP 95 Ca 0.48 0.92 0.01 0.00 -0.00 0.00 0.00 56.10 57.51 3b3i s TRP 95 Cb -0.24 -3.63 0.04 0.00 -0.00 0.00 0.00 33.47 29.64 3b3i s TRP 95 CO 0.30 -2.25 -0.13 0.34 -0.00 0.00 0.00 176.95 175.21 3b3i s ASP 96 N 1.58 3.49 0.20 5.86 -1.08 -1.26 -4.75 116.67 120.71 3b3i s ASP 96 Ca 0.63 -0.90 0.14 0.00 -0.52 0.00 0.00 52.55 51.90 3b3i s ASP 96 Cb -0.32 -1.36 0.75 0.00 -1.46 0.00 0.00 42.92 40.53 3b3i s ASP 96 CO 0.28 -0.11 1.43 -2.11 0.52 0.00 0.00 175.17 175.18 3b3i n ARG 97 N 4.62 0.09 -0.18 4.34 1.85 -1.26 -0.95 116.66 125.17 3b3i n ARG 97 Ca -0.16 0.57 0.10 0.00 -1.00 0.00 0.00 57.85 57.36 3b3i n ARG 97 Cb 0.47 -1.79 0.27 0.00 -1.05 0.00 0.00 32.46 30.36 3b3i n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3b3i n ASP 98 N -1.98 2.69 0.00 2.89 8.00 -1.26 -4.81 116.55 122.09 3b3i n ASP 98 Ca -0.01 -1.91 0.00 0.00 0.71 0.00 0.00 54.79 53.58 3b3i n ASP 98 Cb 0.04 -0.24 0.00 0.00 -0.02 0.00 0.00 41.12 40.89 3b3i n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04