#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxf s GLN 2 N 0.00 3.48 0.06 0.38 -0.21 -1.26 -5.08 119.66 117.02 3kxf s GLN 2 Ca 0.00 0.95 0.05 0.00 0.02 0.00 0.00 55.36 56.39 3kxf s GLN 2 Cb 0.00 -2.06 -0.03 0.00 1.00 0.00 0.00 33.01 31.92 3kxf s GLN 2 CO 0.00 -0.66 -0.15 1.03 -2.12 0.00 0.00 175.29 173.39 3kxf s ARG 3 N -4.60 0.93 -0.14 2.91 0.52 -1.21 -5.05 118.95 112.32 3kxf s ARG 3 Ca 0.59 -0.88 -0.05 0.00 -0.52 0.00 0.00 55.73 54.86 3kxf s ARG 3 Cb -0.12 -0.98 -0.04 0.00 0.52 0.00 0.00 34.95 34.33 3kxf s ARG 3 CO 0.44 0.23 0.04 -0.08 0.02 0.00 0.00 175.30 175.95 3kxf s THR 4 N -1.04 4.63 0.26 0.02 -1.32 -1.26 -3.17 115.64 113.76 3kxf s THR 4 Ca 0.01 -0.11 -0.30 0.00 -1.21 0.00 0.00 61.69 60.08 3kxf s THR 4 Cb -0.09 -3.02 -0.11 0.00 -1.51 0.00 0.00 72.50 67.77 3kxf s THR 4 CO 0.02 0.54 1.53 -2.16 -2.21 0.00 0.00 174.62 172.34 3kxf s PRO 5 N -0.27 4.19 -0.06 7.08 0.04 -1.26 -4.29 135.00 140.43 3kxf s PRO 5 Ca 0.07 2.45 -0.23 0.00 0.04 0.00 0.00 61.00 63.33 3kxf s PRO 5 Cb -0.12 -3.07 -0.04 0.00 0.04 0.00 0.00 34.50 31.31 3kxf s PRO 5 CO 0.02 -0.54 0.69 0.15 0.04 0.00 0.00 177.00 177.36 3kxf s LYS 6 N -0.28 4.43 -0.07 4.56 1.02 0.15 -4.93 119.74 124.62 3kxf s LYS 6 Ca 0.62 0.87 0.01 0.00 0.02 0.00 0.00 55.97 57.49 3kxf s LYS 6 Cb -0.45 -3.43 -0.03 0.00 -0.52 0.00 0.00 37.83 33.40 3kxf s LYS 6 CO 0.44 0.10 -0.07 0.42 -0.92 0.00 0.00 175.35 175.32 3kxf s ILE 7 N 0.67 3.70 -0.07 2.17 1.01 -1.26 -2.59 121.20 124.83 3kxf s ILE 7 Ca 0.37 -0.48 -0.03 0.00 0.00 0.00 0.00 60.65 60.51 3kxf s ILE 7 Cb -0.18 -2.51 0.04 0.00 0.01 0.00 0.00 42.46 39.82 3kxf s ILE 7 CO 0.18 0.60 0.11 -1.10 0.00 0.00 0.00 174.94 174.73 3kxf s GLN 8 N -0.77 -0.02 -0.23 2.79 -0.21 -0.81 -5.01 119.66 115.41 3kxf s GLN 8 Ca 0.12 0.46 -0.04 0.00 0.02 0.00 0.00 55.36 55.91 3kxf s GLN 8 Cb -0.11 -0.43 -0.01 0.00 1.00 0.00 0.00 33.01 33.46 3kxf s GLN 8 CO 0.01 -0.33 -0.02 0.08 -2.12 0.00 0.00 175.29 172.91 3kxf s VAL 9 N 2.23 3.48 -0.12 1.09 1.01 -1.26 -0.71 120.40 126.13 3kxf s VAL 9 Ca 0.04 -0.50 -0.28 0.00 0.00 0.00 0.00 61.98 61.24 3kxf s VAL 9 Cb -0.12 -2.61 0.07 0.00 0.00 0.00 0.00 36.38 33.72 3kxf s VAL 9 CO -0.05 0.38 0.68 -0.72 0.00 0.00 0.00 175.10 175.40 3kxf s TYR 10 N 1.49 -0.69 0.53 5.22 1.13 -0.10 -4.59 117.35 120.34 3kxf s TYR 10 Ca 0.05 1.37 -0.19 0.00 -1.41 0.00 0.00 57.07 56.90 3kxf s TYR 10 Cb -0.15 0.35 -0.07 0.00 -1.10 0.00 0.00 41.96 41.00 3kxf s TYR 10 CO -0.02 -0.53 1.06 -1.54 -2.51 0.00 0.00 175.55 172.01 3kxf s SER 11 N -0.66 6.09 0.01 -0.18 1.04 -1.26 -1.64 113.70 117.10 3kxf s SER 11 Ca -0.07 1.93 -0.25 0.00 0.48 0.00 0.00 55.95 58.04 3kxf s SER 11 Cb -0.02 -2.56 -0.16 0.00 0.10 0.00 0.00 66.02 63.39 3kxf s SER 11 CO 0.07 -0.96 1.17 -0.09 0.98 0.00 0.00 173.24 174.42 3kxf h ARG 12 N 1.18 -0.56 -6.21 4.02 2.43 -1.63 -3.44 114.38 110.17 3kxf h ARG 12 Ca -0.49 0.04 -0.59 0.00 -0.81 0.00 0.00 59.98 58.13 3kxf h ARG 12 Cb 1.23 0.13 -0.08 0.00 -0.42 0.00 0.00 29.97 30.83 3kxf h ARG 12 CO 0.58 -0.25 -0.58 -1.01 -1.51 0.00 0.00 179.97 177.20 3kxf s HIS 13 N -4.62 3.14 0.03 2.20 3.76 -1.26 -5.05 115.29 113.48 3kxf s HIS 13 Ca -0.14 -0.00 -0.39 0.00 -0.15 0.00 0.00 55.06 54.38 3kxf s HIS 13 Cb 0.02 -1.53 -0.19 0.00 1.11 0.00 0.00 32.58 31.99 3kxf s HIS 13 CO 0.50 0.52 1.09 -2.30 -0.85 0.00 0.00 174.74 173.69 3kxf n PRO 14 N -0.11 0.22 -2.05 8.40 -0.02 -1.26 -4.87 135.00 135.31 3kxf n PRO 14 Ca -0.09 0.08 -0.40 0.00 -2.02 0.00 0.00 63.50 61.08 3kxf n PRO 14 Cb 0.54 -1.58 -0.01 0.00 -0.02 0.00 0.00 33.50 32.44 3kxf n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kxf s ALA 15 N 0.02 3.31 -0.30 3.55 0.00 -1.26 -5.03 121.76 122.05 3kxf s ALA 15 Ca 0.88 1.26 -0.07 0.00 0.00 0.00 0.00 51.96 54.02 3kxf s ALA 15 Cb -1.19 -3.49 0.18 0.00 0.00 0.00 0.00 23.12 18.62 3kxf s ALA 15 CO 0.55 -0.81 0.77 -2.00 0.00 0.00 0.00 175.76 174.27 3kxf s GLU 16 N -2.17 0.44 -0.38 0.00 2.12 -1.26 -5.13 118.70 112.32 3kxf s GLU 16 Ca 0.56 0.86 -0.40 0.00 0.36 0.00 0.00 54.97 56.34 3kxf s GLU 16 Cb -0.39 0.49 -0.16 0.00 0.26 0.00 0.00 34.13 34.33 3kxf s GLU 16 CO 0.50 -0.39 1.96 0.09 -0.54 0.00 0.00 175.26 176.88 3kxf n ASN 17 N 5.39 1.79 0.00 -1.70 3.02 -1.26 -1.84 115.26 120.66 3kxf n ASN 17 Ca -0.05 0.79 0.00 0.00 -0.03 0.00 0.00 54.58 55.29 3kxf n ASN 17 Cb 0.52 -1.09 0.00 0.00 -0.61 0.00 0.00 39.78 38.59 3kxf n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3kxf n GLY 18 N 5.69 2.64 3.75 7.41 0.00 -0.91 -5.00 105.19 118.77 3kxf n GLY 18 Ca 0.38 -0.56 -0.40 0.00 0.00 0.00 0.00 46.02 45.44 3kxf n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kxf s LYS 19 N 0.00 4.66 0.61 1.61 -0.14 -0.77 -4.97 119.74 120.74 3kxf s LYS 19 Ca 0.00 1.75 -0.17 0.00 -1.36 0.00 0.00 55.97 56.19 3kxf s LYS 19 Cb 0.00 -3.22 -0.02 0.00 -1.68 0.00 0.00 37.83 32.91 3kxf s LYS 19 CO 0.00 0.22 1.14 0.45 -0.76 0.00 0.00 175.35 176.40 3kxf s SER 20 N -0.75 5.28 0.07 2.83 0.15 -1.26 -4.42 113.70 115.60 3kxf s SER 20 Ca 0.45 2.16 -0.02 0.00 0.70 0.00 0.00 55.95 59.24 3kxf s SER 20 Cb -0.31 -2.57 0.01 0.00 -1.71 0.00 0.00 66.02 61.44 3kxf s SER 20 CO 0.39 -1.52 0.14 -3.20 1.20 0.00 0.00 173.24 170.25 3kxf n ASN 21 N -1.88 -0.40 -3.92 5.45 2.85 -0.33 -5.00 115.26 112.03 3kxf n ASN 21 Ca 0.12 -1.32 -0.23 0.00 -0.11 0.00 0.00 54.58 53.04 3kxf n ASN 21 Cb 0.51 0.68 -0.17 0.00 1.24 0.00 0.00 39.78 42.04 3kxf n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3kxf s PHE 22 N -6.96 1.05 -0.18 1.20 0.40 -1.26 -1.96 117.98 110.27 3kxf s PHE 22 Ca 0.04 -0.38 -0.17 0.00 -0.60 0.00 0.00 56.93 55.82 3kxf s PHE 22 Cb -0.01 -0.88 -0.04 0.00 0.51 0.00 0.00 43.02 42.60 3kxf s PHE 22 CO 0.03 -0.28 0.45 -1.17 0.70 0.00 0.00 175.22 174.94 3kxf s LEU 23 N 1.11 4.19 -0.13 -0.37 2.96 0.11 -1.44 118.68 125.10 3kxf s LEU 23 Ca -0.07 0.64 0.01 0.00 -0.22 0.00 0.00 54.13 54.48 3kxf s LEU 23 Cb -0.14 -2.61 -0.01 0.00 0.50 0.00 0.00 46.19 43.93 3kxf s LEU 23 CO -0.01 -0.08 -0.16 0.20 -1.32 0.00 0.00 176.35 174.98 3kxf s ASN 24 N 0.95 3.69 -0.31 3.68 0.01 -0.65 -1.42 114.94 120.88 3kxf s ASN 24 Ca 0.22 -0.43 -0.02 0.00 -0.71 0.00 0.00 52.86 51.93 3kxf s ASN 24 Cb -0.15 -1.55 0.06 0.00 0.41 0.00 0.00 41.25 40.02 3kxf s ASN 24 CO 0.09 0.14 0.02 0.00 -1.51 0.00 0.00 177.10 175.84 3kxf s TYR 26 N 1.23 3.47 -0.08 0.00 5.04 0.12 -0.87 117.35 126.25 3kxf s TYR 26 Ca -0.03 0.47 0.04 0.00 -2.44 0.00 0.00 57.07 55.10 3kxf s TYR 26 Cb -0.20 -2.17 0.00 0.00 0.35 0.00 0.00 41.96 39.94 3kxf s TYR 26 CO -0.02 0.38 -0.20 0.14 -1.34 0.00 0.00 175.55 174.51 3kxf s VAL 27 N 0.05 1.76 0.05 3.14 -7.23 -0.33 -1.92 120.40 115.92 3kxf s VAL 27 Ca 0.12 -0.86 -0.15 0.00 -1.81 0.00 0.00 61.98 59.29 3kxf s VAL 27 Cb -0.12 -1.53 0.02 0.00 0.56 0.00 0.00 36.38 35.32 3kxf s VAL 27 CO 0.01 0.49 0.33 -0.94 -0.31 0.00 0.00 175.10 174.69 3kxf s SER 28 N 0.33 -0.17 0.00 4.85 1.04 -1.07 -0.48 113.70 118.21 3kxf s SER 28 Ca -0.15 -0.16 0.00 0.00 0.48 0.00 0.00 55.95 56.13 3kxf s SER 28 Cb -0.16 0.38 0.00 0.00 0.10 0.00 0.00 66.02 66.34 3kxf s SER 28 CO 0.06 -0.64 0.00 0.61 0.98 0.00 0.00 173.24 174.25 3kxf n GLY 29 N 0.51 0.75 3.89 7.32 0.00 -0.94 0.32 105.19 117.05 3kxf n GLY 29 Ca -0.18 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.55 3kxf n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3kxf s PHE 30 N -2.29 3.58 -0.30 1.61 -0.12 -1.25 -4.09 117.98 115.12 3kxf s PHE 30 Ca 0.00 0.96 -0.17 0.00 -0.05 0.00 0.00 56.93 57.68 3kxf s PHE 30 Cb 0.00 -2.43 0.18 0.00 -0.63 0.00 0.00 43.02 40.14 3kxf s PHE 30 CO 0.00 -0.40 1.13 -1.58 -0.05 0.00 0.00 175.22 174.31 3kxf s HIS 31 N -2.87 -0.36 1.15 3.49 2.46 -1.19 -2.25 115.29 115.72 3kxf s HIS 31 Ca 0.50 0.66 -0.13 0.00 0.47 0.00 0.00 55.06 56.57 3kxf s HIS 31 Cb -0.10 0.22 0.28 0.00 -0.13 0.00 0.00 32.58 32.84 3kxf s HIS 31 CO 0.48 -0.18 1.03 -1.25 -2.47 0.00 0.00 174.74 172.35 3kxf s PRO 32 N 1.81 -0.86 0.44 2.88 0.04 -1.26 -3.32 135.00 134.74 3kxf s PRO 32 Ca -0.04 0.89 0.22 0.00 0.04 0.00 0.00 61.00 62.11 3kxf s PRO 32 Cb -0.03 -1.56 1.02 0.00 0.04 0.00 0.00 34.50 33.97 3kxf s PRO 32 CO -0.15 -3.70 1.89 0.66 0.04 0.00 0.00 177.00 175.75 3kxf h SER 33 N -2.61 0.00 -2.74 6.66 4.64 -2.00 -3.44 113.55 114.07 3kxf h SER 33 Ca -0.61 0.00 -0.55 0.00 -0.47 0.00 0.00 61.79 60.17 3kxf h SER 33 Cb 1.33 0.00 0.07 0.00 -0.31 0.00 0.00 62.40 63.49 3kxf h SER 33 CO 0.50 0.25 0.87 0.47 -0.87 0.00 0.00 176.83 178.05 3kxf n ASP 34 N -3.65 3.57 -3.55 4.97 9.92 -1.26 -4.99 116.55 121.56 3kxf n ASP 34 Ca -0.01 1.10 -0.17 0.00 -0.53 0.00 0.00 54.79 55.18 3kxf n ASP 34 Cb 0.37 -1.53 -0.06 0.00 -0.64 0.00 0.00 41.12 39.27 3kxf n ASP 34 CO 0.00 0.00 0.00 -0.51 0.13 0.00 0.00 177.20 176.82 3kxf s ILE 35 N 0.60 0.01 -0.26 0.53 2.07 -1.26 -4.78 121.20 118.10 3kxf s ILE 35 Ca 0.72 -0.05 -0.05 0.00 -1.41 0.00 0.00 60.65 59.85 3kxf s ILE 35 Cb -0.56 -0.95 0.00 0.00 0.13 0.00 0.00 42.46 41.08 3kxf s ILE 35 CO 0.41 -0.03 0.02 -1.61 -1.91 0.00 0.00 174.94 171.82 3kxf s GLU 36 N -1.13 3.18 -0.25 3.50 2.02 -0.27 -4.98 118.70 120.77 3kxf s GLU 36 Ca -0.11 -0.78 0.01 0.00 0.02 0.00 0.00 54.97 54.11 3kxf s GLU 36 Cb -0.01 -3.21 0.07 0.00 0.10 0.00 0.00 34.13 31.08 3kxf s GLU 36 CO 0.09 -0.35 -0.02 0.08 0.02 0.00 0.00 175.26 175.08 3kxf s VAL 37 N 1.48 1.46 0.02 2.63 1.01 -1.26 -0.10 120.40 125.64 3kxf s VAL 37 Ca 0.03 -1.30 0.00 0.00 0.00 0.00 0.00 61.98 60.72 3kxf s VAL 37 Cb -0.16 -1.81 -0.04 0.00 0.00 0.00 0.00 36.38 34.37 3kxf s VAL 37 CO -0.00 -0.21 0.10 -1.81 0.00 0.00 0.00 175.10 173.18 3kxf s ASP 38 N 1.40 5.75 -0.12 3.32 1.01 -0.02 -4.98 116.67 123.04 3kxf s ASP 38 Ca -0.02 0.14 -0.04 0.00 0.71 0.00 0.00 52.55 53.34 3kxf s ASP 38 Cb -0.19 -1.65 -0.03 0.00 1.01 0.00 0.00 42.92 42.06 3kxf s ASP 38 CO -0.08 0.24 0.02 -0.76 0.21 0.00 0.00 175.17 174.80 3kxf s LEU 39 N -1.95 3.63 -0.12 1.23 1.43 -1.26 -0.64 118.68 121.00 3kxf s LEU 39 Ca 0.25 0.11 -0.00 0.00 -1.03 0.00 0.00 54.13 53.46 3kxf s LEU 39 Cb -0.12 -1.86 -0.02 0.00 0.03 0.00 0.00 46.19 44.22 3kxf s LEU 39 CO 0.17 0.30 -0.12 -0.76 0.23 0.00 0.00 176.35 176.17 3kxf s LEU 40 N -0.43 2.78 -0.26 1.79 1.43 0.17 -0.20 118.68 123.96 3kxf s LEU 40 Ca 0.08 -0.29 -0.04 0.00 -1.03 0.00 0.00 54.13 52.86 3kxf s LEU 40 Cb -0.12 -1.62 0.01 0.00 0.03 0.00 0.00 46.19 44.49 3kxf s LEU 40 CO 0.02 0.19 -0.01 -0.75 0.23 0.00 0.00 176.35 176.03 3kxf s LYS 41 N 0.20 3.04 0.00 1.70 2.20 -0.53 -1.85 119.74 124.49 3kxf s LYS 41 Ca -0.07 -0.86 0.00 0.00 -0.36 0.00 0.00 55.97 54.67 3kxf s LYS 41 Cb -0.15 -3.13 0.00 0.00 -1.51 0.00 0.00 37.83 33.04 3kxf s LYS 41 CO 0.05 -0.37 0.00 0.09 -0.36 0.00 0.00 175.35 174.75 3kxf n ASN 42 N 4.76 -1.92 0.00 1.43 3.02 0.56 -2.79 115.26 120.33 3kxf n ASN 42 Ca -0.16 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.39 3kxf n ASN 42 Cb 0.48 -2.49 0.00 0.00 -0.61 0.00 0.00 39.78 37.16 3kxf n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3kxf n GLY 43 N -0.66 3.76 3.97 7.41 0.00 -1.26 -5.01 105.19 113.40 3kxf n GLY 43 Ca 0.00 -0.57 -0.21 0.00 0.00 0.00 0.00 46.02 45.25 3kxf n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3kxf s GLU 44 N 0.00 3.37 0.67 1.61 0.41 -1.12 -4.99 118.70 118.65 3kxf s GLU 44 Ca 0.00 -0.81 -0.16 0.00 -0.41 0.00 0.00 54.97 53.60 3kxf s GLU 44 Cb 0.00 -2.87 0.01 0.00 -1.78 0.00 0.00 34.13 29.49 3kxf s GLU 44 CO 0.00 0.34 1.15 -0.98 -0.49 0.00 0.00 175.26 175.28 3kxf s ARG 45 N -4.03 2.63 -0.21 1.61 1.70 -1.26 -1.46 118.95 117.93 3kxf s ARG 45 Ca 0.37 1.55 -0.07 0.00 -0.47 0.00 0.00 55.73 57.10 3kxf s ARG 45 Cb -0.09 -1.91 -0.04 0.00 -0.57 0.00 0.00 34.95 32.34 3kxf s ARG 45 CO 0.30 -1.41 0.07 0.42 -1.08 0.00 0.00 175.30 173.60 3kxf s ILE 46 N -2.14 4.62 0.50 4.99 1.01 0.72 -4.77 121.20 126.13 3kxf s ILE 46 Ca 0.70 -0.08 -0.22 0.00 0.00 0.00 0.00 60.65 61.05 3kxf s ILE 46 Cb -0.24 -3.12 -0.06 0.00 0.01 0.00 0.00 42.46 39.05 3kxf s ILE 46 CO 0.41 0.40 1.25 -1.61 0.00 0.00 0.00 174.94 175.40 3kxf s GLU 47 N 0.92 3.47 -0.91 2.79 2.02 -1.26 -4.18 118.70 121.55 3kxf s GLU 47 Ca 0.04 1.98 -0.05 0.00 0.02 0.00 0.00 54.97 56.96 3kxf s GLU 47 Cb -0.14 -2.34 -0.03 0.00 0.10 0.00 0.00 34.13 31.73 3kxf s GLU 47 CO 0.03 -0.85 0.79 1.63 0.02 0.00 0.00 175.26 176.88 3kxf n LYS 48 N -0.74 -1.66 -3.07 1.61 5.02 -1.26 -5.01 118.16 113.05 3kxf n LYS 48 Ca 0.09 1.08 -0.39 0.00 -2.02 0.00 0.00 58.31 57.07 3kxf n LYS 48 Cb 0.47 -5.35 -0.06 0.00 -0.02 0.00 0.00 35.03 30.07 3kxf n LYS 48 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 3kxf s VAL 49 N -3.20 4.61 0.17 -0.18 -7.23 -1.26 -4.91 120.40 108.40 3kxf s VAL 49 Ca 0.23 1.53 0.03 0.00 -1.81 0.00 0.00 61.98 61.96 3kxf s VAL 49 Cb -0.04 -4.06 -0.03 0.00 0.56 0.00 0.00 36.38 32.80 3kxf s VAL 49 CO 0.77 0.47 0.28 -1.61 -0.31 0.00 0.00 175.10 174.70 3kxf s GLU 50 N -0.72 3.37 0.02 4.82 2.02 -0.75 -4.96 118.70 122.50 3kxf s GLU 50 Ca 0.35 -0.67 0.00 0.00 0.02 0.00 0.00 54.97 54.67 3kxf s GLU 50 Cb -0.21 -2.91 -0.02 0.00 0.10 0.00 0.00 34.13 31.09 3kxf s GLU 50 CO 0.23 0.50 -0.03 -3.38 0.02 0.00 0.00 175.26 172.60 3kxf s HIS 51 N -1.79 0.24 0.81 1.61 -3.43 -1.26 -0.85 115.29 110.63 3kxf s HIS 51 Ca 0.34 -0.47 -0.11 0.00 -0.80 0.00 0.00 55.06 54.02 3kxf s HIS 51 Cb -0.10 -0.17 0.08 0.00 -1.43 0.00 0.00 32.58 30.96 3kxf s HIS 51 CO 0.28 -0.17 1.12 -1.54 -2.00 0.00 0.00 174.74 172.44 3kxf s SER 52 N -1.30 3.91 0.41 7.38 1.04 -0.63 -4.95 113.70 119.57 3kxf s SER 52 Ca -0.14 2.03 -0.25 0.00 0.48 0.00 0.00 55.95 58.07 3kxf s SER 52 Cb -0.09 -2.55 -0.08 0.00 0.10 0.00 0.00 66.02 63.40 3kxf s SER 52 CO -0.01 -2.44 1.20 -1.81 0.98 0.00 0.00 173.24 171.17 3kxf s ASP 53 N -2.93 6.38 0.11 7.02 1.01 -1.26 -4.63 116.67 122.36 3kxf s ASP 53 Ca 0.65 2.42 -0.31 0.00 0.71 0.00 0.00 52.55 56.02 3kxf s ASP 53 Cb -0.21 -2.62 -0.09 0.00 1.01 0.00 0.00 42.92 41.02 3kxf s ASP 53 CO 0.55 -0.78 1.59 -0.22 0.21 0.00 0.00 175.17 176.52 3kxf s LEU 54 N -2.59 4.37 0.23 1.23 2.96 -1.26 -4.92 118.68 118.69 3kxf s LEU 54 Ca 0.58 2.52 -0.10 0.00 -0.22 0.00 0.00 54.13 56.92 3kxf s LEU 54 Cb -0.32 -3.58 -0.01 0.00 0.50 0.00 0.00 46.19 42.78 3kxf s LEU 54 CO 0.41 -0.84 0.38 -0.55 -1.32 0.00 0.00 176.35 174.42 3kxf s SER 55 N 1.76 -0.03 0.04 3.68 0.15 -1.24 -5.06 113.70 112.99 3kxf s SER 55 Ca 0.71 -1.02 0.02 0.00 0.70 0.00 0.00 55.95 56.36 3kxf s SER 55 Cb -0.41 0.52 -0.02 0.00 -1.71 0.00 0.00 66.02 64.40 3kxf s SER 55 CO 0.32 -1.05 -0.06 0.72 1.20 0.00 0.00 173.24 174.37 3kxf s PHE 56 N -4.04 0.57 1.04 3.44 -0.71 -1.26 -1.19 117.98 115.83 3kxf s PHE 56 Ca 0.25 -0.54 -0.18 0.00 -1.04 0.00 0.00 56.93 55.42 3kxf s PHE 56 Cb 0.01 -0.35 0.24 0.00 -1.21 0.00 0.00 43.02 41.71 3kxf s PHE 56 CO 0.09 -0.12 1.32 -1.12 -1.34 0.00 0.00 175.22 174.04 3kxf s SER 57 N -1.66 2.42 0.50 1.98 0.01 0.25 -4.89 113.70 112.31 3kxf s SER 57 Ca -0.10 0.21 0.25 0.00 1.31 0.00 0.00 55.95 57.61 3kxf s SER 57 Cb -0.09 -0.18 1.34 0.00 0.21 0.00 0.00 66.02 67.31 3kxf s SER 57 CO -0.00 -3.16 1.72 0.11 0.41 0.00 0.00 173.24 172.31 3kxf h LYS 58 N -1.94 0.00 -0.25 12.44 1.57 -2.02 -1.92 116.57 124.45 3kxf h LYS 58 Ca -0.44 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.31 3kxf h LYS 58 Cb 1.22 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.52 3kxf h LYS 58 CO 0.31 0.00 -0.01 -0.40 -0.57 0.00 0.00 179.45 178.78 3kxf n ASP 59 N -2.53 3.50 0.00 0.86 5.75 -1.26 -4.97 116.55 117.91 3kxf n ASP 59 Ca -0.02 -3.15 0.00 0.00 -0.01 0.00 0.00 54.79 51.62 3kxf n ASP 59 Cb 0.27 -0.55 0.00 0.00 -1.03 0.00 0.00 41.12 39.81 3kxf n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3kxf n TRP 60 N -0.71 0.00 -2.76 2.11 7.02 -0.72 -5.00 117.44 117.38 3kxf n TRP 60 Ca 0.23 0.00 -0.41 0.00 -1.02 0.00 0.00 57.50 56.30 3kxf n TRP 60 Cb 0.89 -0.25 -0.04 0.00 -2.42 0.00 0.00 31.31 29.49 3kxf n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3kxf s SER 61 N -3.22 7.46 0.61 -0.99 1.04 -1.26 -4.79 113.70 112.54 3kxf s SER 61 Ca 0.00 1.75 -0.12 0.00 0.48 0.00 0.00 55.95 58.06 3kxf s SER 61 Cb 0.00 -2.57 -0.04 0.00 0.10 0.00 0.00 66.02 63.50 3kxf s SER 61 CO 0.00 -0.06 1.03 -0.36 0.98 0.00 0.00 173.24 174.82 3kxf s PHE 62 N 0.02 3.49 0.06 5.02 0.08 -0.96 -0.58 117.98 125.11 3kxf s PHE 62 Ca 0.46 1.36 0.02 0.00 0.12 0.00 0.00 56.93 58.89 3kxf s PHE 62 Cb -0.23 -2.77 -0.03 0.00 -0.57 0.00 0.00 43.02 39.42 3kxf s PHE 62 CO 0.29 -0.72 -0.07 1.52 -0.10 0.00 0.00 175.22 176.14 3kxf s TYR 63 N -3.01 0.73 0.03 0.36 -0.85 -0.33 -2.20 117.35 112.08 3kxf s TYR 63 Ca 0.57 -0.64 -0.11 0.00 -0.52 0.00 0.00 57.07 56.37 3kxf s TYR 63 Cb -0.11 -0.43 0.01 0.00 0.38 0.00 0.00 41.96 41.80 3kxf s TYR 63 CO 0.48 -0.11 0.24 -0.51 -1.52 0.00 0.00 175.55 174.13 3kxf s LEU 64 N -2.04 1.15 -0.19 -3.49 1.43 0.37 -3.72 118.68 112.18 3kxf s LEU 64 Ca -0.03 -0.22 -0.00 0.00 -1.03 0.00 0.00 54.13 52.85 3kxf s LEU 64 Cb -0.05 1.10 0.01 0.00 0.03 0.00 0.00 46.19 47.28 3kxf s LEU 64 CO -0.01 -0.53 -0.15 -0.22 0.23 0.00 0.00 176.35 175.66 3kxf s LEU 65 N -1.87 2.38 -0.34 1.79 2.96 -1.26 -1.19 118.68 121.15 3kxf s LEU 65 Ca -0.08 -0.58 -0.12 0.00 -0.22 0.00 0.00 54.13 53.14 3kxf s LEU 65 Cb -0.02 -1.56 -0.00 0.00 0.50 0.00 0.00 46.19 45.10 3kxf s LEU 65 CO -0.02 -0.01 0.21 -0.31 -1.32 0.00 0.00 176.35 174.91 3kxf s TYR 66 N 1.35 3.21 0.11 5.38 1.51 -0.05 -1.61 117.35 127.24 3kxf s TYR 66 Ca 0.05 -0.49 0.09 0.00 -1.01 0.00 0.00 57.07 55.71 3kxf s TYR 66 Cb -0.13 -2.44 -0.04 0.00 -0.11 0.00 0.00 41.96 39.24 3kxf s TYR 66 CO -0.10 -0.46 -0.22 1.52 -1.11 0.00 0.00 175.55 175.18 3kxf s TYR 67 N 1.65 1.89 -0.02 2.71 1.13 -0.02 0.13 117.35 124.82 3kxf s TYR 67 Ca 0.05 -0.41 -0.08 0.00 -1.41 0.00 0.00 57.07 55.21 3kxf s TYR 67 Cb -0.18 -1.03 0.01 0.00 -1.10 0.00 0.00 41.96 39.66 3kxf s TYR 67 CO 0.08 0.24 0.18 -0.08 -2.51 0.00 0.00 175.55 173.46 3kxf s THR 68 N -1.17 0.06 -0.15 -3.49 -1.32 -0.51 -1.81 115.64 107.25 3kxf s THR 68 Ca 0.08 -0.47 -0.29 0.00 -1.21 0.00 0.00 61.69 59.80 3kxf s THR 68 Cb -0.10 -0.42 -0.01 0.00 -1.51 0.00 0.00 72.50 70.46 3kxf s THR 68 CO 0.05 -0.26 1.13 -1.61 -2.21 0.00 0.00 174.62 171.72 3kxf s GLU 69 N -0.97 4.31 0.19 7.08 2.02 -1.26 0.06 118.70 130.13 3kxf s GLU 69 Ca -0.11 1.52 -0.05 0.00 0.02 0.00 0.00 54.97 56.35 3kxf s GLU 69 Cb -0.06 -3.63 -0.03 0.00 0.10 0.00 0.00 34.13 30.51 3kxf s GLU 69 CO 0.02 -0.54 0.22 -0.59 0.02 0.00 0.00 175.26 174.38 3kxf s PHE 70 N 2.81 0.82 -0.20 1.61 -0.71 -0.83 -4.92 117.98 116.57 3kxf s PHE 70 Ca 0.50 -1.12 -0.03 0.00 -1.04 0.00 0.00 56.93 55.25 3kxf s PHE 70 Cb -0.20 -0.31 0.06 0.00 -1.21 0.00 0.00 43.02 41.37 3kxf s PHE 70 CO 0.14 -0.71 0.04 0.99 -1.34 0.00 0.00 175.22 174.35 3kxf s THR 71 N -4.08 0.52 0.62 -4.49 2.01 -1.26 -1.19 115.64 107.77 3kxf s THR 71 Ca 0.30 -0.59 -0.18 0.00 0.31 0.00 0.00 61.69 61.53 3kxf s THR 71 Cb 0.05 -1.05 -0.02 0.00 0.01 0.00 0.00 72.50 71.48 3kxf s THR 71 CO 0.08 -0.24 1.21 -2.16 -0.69 0.00 0.00 174.62 172.82 3kxf s PRO 72 N 1.85 2.81 0.32 4.92 0.04 -1.26 -4.81 135.00 138.88 3kxf s PRO 72 Ca -0.00 1.82 0.03 0.00 0.04 0.00 0.00 61.00 62.88 3kxf s PRO 72 Cb -0.17 -1.91 -0.05 0.00 0.04 0.00 0.00 34.50 32.41 3kxf s PRO 72 CO -0.09 -1.33 0.10 0.95 0.04 0.00 0.00 177.00 176.67 3kxf s THR 73 N -1.67 0.76 0.00 1.26 -4.23 -1.26 -2.15 115.64 108.36 3kxf s THR 73 Ca 0.77 -2.00 -0.25 0.00 -1.18 0.00 0.00 61.69 59.03 3kxf s THR 73 Cb -0.30 -2.61 -0.18 0.00 1.34 0.00 0.00 72.50 70.75 3kxf s THR 73 CO 0.36 0.00 1.30 -0.08 -0.54 0.00 0.00 174.62 175.66 3kxf h GLU 74 N 2.12 -0.13 -0.21 3.99 4.81 -1.97 -3.33 114.58 119.85 3kxf h GLU 74 Ca -0.38 0.01 -0.16 0.00 -0.13 0.00 0.00 59.36 58.70 3kxf h GLU 74 Cb 1.25 0.03 -0.01 0.00 0.63 0.00 0.00 28.75 30.66 3kxf h GLU 74 CO 0.62 0.23 -0.51 0.87 -0.73 0.00 0.00 179.01 179.49 3kxf h LYS 75 N -0.52 0.60 -6.89 1.92 1.57 -2.03 -3.45 116.57 107.76 3kxf h LYS 75 Ca -0.01 -0.36 -0.56 0.00 -1.87 0.00 0.00 60.65 57.84 3kxf h LYS 75 Cb 0.43 0.03 0.14 0.00 0.08 0.00 0.00 32.23 32.92 3kxf h LYS 75 CO 0.02 0.97 0.37 -0.25 -0.57 0.00 0.00 179.45 179.99 3kxf n ASP 76 N -3.98 1.85 -4.05 0.86 8.00 -1.25 -5.04 116.55 112.94 3kxf n ASP 76 Ca -0.03 0.95 -0.20 0.00 0.71 0.00 0.00 54.79 56.22 3kxf n ASP 76 Cb 0.59 -1.47 -0.15 0.00 -0.02 0.00 0.00 41.12 40.06 3kxf n ASP 76 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 3kxf s GLU 77 N -2.64 0.91 0.14 -1.24 2.02 -1.26 -4.84 118.70 111.80 3kxf s GLU 77 Ca 0.70 -0.38 0.09 0.00 0.02 0.00 0.00 54.97 55.41 3kxf s GLU 77 Cb -0.45 -0.88 -0.04 0.00 0.10 0.00 0.00 34.13 32.87 3kxf s GLU 77 CO 0.51 0.22 -0.22 0.71 0.02 0.00 0.00 175.26 176.49 3kxf s TYR 78 N -0.18 1.97 0.07 1.61 2.02 -1.26 -0.32 117.35 121.25 3kxf s TYR 78 Ca 0.03 -0.41 -0.17 0.00 -0.37 0.00 0.00 57.07 56.15 3kxf s TYR 78 Cb -0.05 -1.04 0.03 0.00 -0.40 0.00 0.00 41.96 40.51 3kxf s TYR 78 CO -0.00 0.30 0.39 0.00 -1.57 0.00 0.00 175.55 174.67 3kxf s ALA 79 N -1.44 -0.93 -0.18 3.71 0.00 -0.77 0.49 121.76 122.65 3kxf s ALA 79 Ca 0.12 0.13 -0.06 0.00 0.00 0.00 0.00 51.96 52.16 3kxf s ALA 79 Cb -0.09 0.46 -0.03 0.00 0.00 0.00 0.00 23.12 23.46 3kxf s ALA 79 CO 0.06 -0.51 0.02 0.00 0.00 0.00 0.00 175.76 175.33 3kxf s ARG 81 N 0.47 2.87 -0.08 0.00 3.52 0.19 -1.90 118.95 124.02 3kxf s ARG 81 Ca 0.00 -0.96 0.02 0.00 -0.13 0.00 0.00 55.73 54.66 3kxf s ARG 81 Cb -0.13 -3.07 -0.02 0.00 -1.56 0.00 0.00 34.95 30.16 3kxf s ARG 81 CO 0.02 -0.42 -0.13 0.08 -0.81 0.00 0.00 175.30 174.04 3kxf s VAL 82 N 1.36 3.15 0.01 7.11 1.01 -0.72 -0.84 120.40 131.48 3kxf s VAL 82 Ca 0.00 -0.67 0.05 0.00 0.00 0.00 0.00 61.98 61.37 3kxf s VAL 82 Cb -0.17 -2.27 -0.02 0.00 0.00 0.00 0.00 36.38 33.92 3kxf s VAL 82 CO -0.03 0.57 -0.16 0.21 0.00 0.00 0.00 175.10 175.69 3kxf s ASN 83 N -0.35 1.91 0.28 3.32 3.84 0.86 -0.34 114.94 124.46 3kxf s ASN 83 Ca 0.04 -0.38 -0.03 0.00 0.21 0.00 0.00 52.86 52.70 3kxf s ASN 83 Cb -0.13 -0.17 -0.02 0.00 -0.55 0.00 0.00 41.25 40.38 3kxf s ASN 83 CO 0.02 0.14 0.34 -2.28 -2.79 0.00 0.00 177.10 172.53 3kxf s HIS 84 N -0.60 1.06 0.21 0.43 5.65 -1.26 -1.11 115.29 119.66 3kxf s HIS 84 Ca 0.05 -1.26 0.01 0.00 0.25 0.00 0.00 55.06 54.11 3kxf s HIS 84 Cb -0.07 -0.27 0.15 0.00 -1.18 0.00 0.00 32.58 31.21 3kxf s HIS 84 CO 0.00 -0.92 1.50 -0.24 -0.65 0.00 0.00 174.74 174.44 3kxf h VAL 85 N 2.30 1.38 0.00 0.89 3.04 -1.95 -3.01 116.25 118.89 3kxf h VAL 85 Ca -0.29 -2.04 0.00 0.00 -1.01 0.00 0.00 66.70 63.35 3kxf h VAL 85 Cb 1.24 2.03 0.00 0.00 -2.01 0.00 0.00 31.29 32.56 3kxf h VAL 85 CO 0.42 0.61 0.00 0.35 -1.01 0.00 0.00 177.57 177.94 3kxf n THR 86 N -3.86 0.70 -4.04 3.17 -2.24 -1.26 -4.70 114.28 102.05 3kxf n THR 86 Ca -0.03 0.18 -0.34 0.00 -2.27 0.00 0.00 64.05 61.58 3kxf n THR 86 Cb 0.66 -0.87 -0.10 0.00 -2.10 0.00 0.00 70.33 67.92 3kxf n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3kxf s LEU 87 N -2.92 3.73 0.07 3.22 1.43 -1.14 -4.99 118.68 118.07 3kxf s LEU 87 Ca 0.10 0.04 0.00 0.00 -1.03 0.00 0.00 54.13 53.25 3kxf s LEU 87 Cb 0.12 -1.94 -0.26 0.00 0.03 0.00 0.00 46.19 44.14 3kxf s LEU 87 CO 0.32 0.16 1.09 0.77 0.23 0.00 0.00 176.35 178.93 3kxf h SER 88 N 6.76 0.26 -3.71 2.29 4.64 -1.84 -3.43 113.55 118.52 3kxf h SER 88 Ca -0.36 -0.31 -0.36 0.00 -0.47 0.00 0.00 61.79 60.29 3kxf h SER 88 Cb 1.17 -0.09 -0.31 0.00 -0.31 0.00 0.00 62.40 62.87 3kxf h SER 88 CO 0.69 1.25 -0.76 -1.10 -0.87 0.00 0.00 176.83 176.03 3kxf s GLN 89 N -2.66 0.55 0.23 4.77 -1.52 -1.26 -5.13 119.66 114.64 3kxf s GLN 89 Ca -0.04 -0.13 -0.30 0.00 -1.95 0.00 0.00 55.36 52.94 3kxf s GLN 89 Cb 0.08 -0.57 -0.15 0.00 -0.22 0.00 0.00 33.01 32.15 3kxf s GLN 89 CO 0.85 0.02 1.04 -2.30 -0.25 0.00 0.00 175.29 174.66 3kxf n PRO 90 N 3.46 1.16 -3.33 2.91 -0.02 -1.26 -4.94 135.00 132.98 3kxf n PRO 90 Ca -0.19 0.41 -0.38 0.00 -2.02 0.00 0.00 63.50 61.32 3kxf n PRO 90 Cb 0.55 -1.81 -0.06 0.00 -0.02 0.00 0.00 33.50 32.16 3kxf n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3kxf s LYS 91 N -0.98 4.31 -0.25 -0.52 2.20 0.53 -4.90 119.74 120.13 3kxf s LYS 91 Ca 0.66 0.45 -0.04 0.00 -0.36 0.00 0.00 55.97 56.68 3kxf s LYS 91 Cb -0.79 -3.41 0.01 0.00 -1.51 0.00 0.00 37.83 32.13 3kxf s LYS 91 CO 0.56 0.21 -0.00 0.42 -0.36 0.00 0.00 175.35 176.18 3kxf s ILE 92 N 0.44 3.47 -0.28 5.43 1.01 -1.26 -1.76 121.20 128.26 3kxf s ILE 92 Ca 0.26 -0.70 -0.02 0.00 0.00 0.00 0.00 60.65 60.19 3kxf s ILE 92 Cb -0.15 -2.71 0.03 0.00 0.01 0.00 0.00 42.46 39.64 3kxf s ILE 92 CO 0.11 0.24 -0.02 -0.69 0.00 0.00 0.00 174.94 174.58 3kxf s VAL 93 N 1.45 3.04 0.25 2.92 1.01 -0.80 -5.01 120.40 123.26 3kxf s VAL 93 Ca 0.03 -1.15 -0.30 0.00 0.00 0.00 0.00 61.98 60.57 3kxf s VAL 93 Cb -0.16 -2.63 -0.09 0.00 0.00 0.00 0.00 36.38 33.50 3kxf s VAL 93 CO -0.01 0.05 1.17 -0.54 0.00 0.00 0.00 175.10 175.77 3kxf s LYS 94 N 1.31 4.53 -0.28 2.72 1.02 -1.26 -1.25 119.74 126.53 3kxf s LYS 94 Ca -0.02 1.90 -0.29 0.00 0.02 0.00 0.00 55.97 57.59 3kxf s LYS 94 Cb -0.18 -3.19 0.01 0.00 -0.52 0.00 0.00 37.83 33.95 3kxf s LYS 94 CO -0.02 0.03 1.05 -0.46 -0.92 0.00 0.00 175.35 175.02 3kxf s TRP 95 N -0.72 3.23 -0.20 3.18 -0.00 0.18 -4.93 118.94 119.68 3kxf s TRP 95 Ca 0.49 1.28 -0.06 0.00 -0.00 0.00 0.00 56.10 57.81 3kxf s TRP 95 Cb -0.34 -3.51 -0.03 0.00 -0.00 0.00 0.00 33.47 29.60 3kxf s TRP 95 CO 0.41 -0.65 0.01 0.34 -0.00 0.00 0.00 176.95 177.07 3kxf s ASP 96 N 1.48 4.96 0.05 5.86 2.15 -1.26 -4.59 116.67 125.32 3kxf s ASP 96 Ca 0.44 -0.17 0.13 0.00 0.43 0.00 0.00 52.55 53.38 3kxf s ASP 96 Cb -0.13 -1.85 0.57 0.00 -0.30 0.00 0.00 42.92 41.20 3kxf s ASP 96 CO 0.12 0.07 1.41 -2.11 -0.17 0.00 0.00 175.17 174.48 3kxf n ARG 97 N 4.23 0.04 0.00 4.34 1.85 -1.26 -2.22 116.66 123.63 3kxf n ARG 97 Ca -0.17 0.35 0.14 0.00 -1.00 0.00 0.00 57.85 57.17 3kxf n ARG 97 Cb 0.52 -1.58 0.50 0.00 -1.05 0.00 0.00 32.46 30.85 3kxf n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3kxf n ASP 98 N -1.65 1.56 0.00 2.89 8.00 -1.26 -4.80 116.55 121.30 3kxf n ASP 98 Ca 0.02 -1.51 0.00 0.00 0.71 0.00 0.00 54.79 54.01 3kxf n ASP 98 Cb 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.24 3kxf n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04