#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 2.70 0.00 0.38 -0.21 -1.26 -4.54 119.66 116.73 3kxf s GLN 2 Ca 0.00 -0.73 0.02 0.00 0.02 0.00 0.00 55.36 54.66 3kxf s GLN 2 Cb 0.00 -2.39 -0.01 0.00 1.00 0.00 0.00 33.01 31.61 3kxf s GLN 2 CO 0.00 0.49 -0.05 1.03 -2.12 0.00 0.00 175.29 174.64 3kxf s ARG 3 N -0.39 0.40 0.22 2.91 0.52 0.15 -4.94 118.95 117.82 3kxf s ARG 3 Ca 0.04 -0.24 -0.14 0.00 -0.52 0.00 0.00 55.73 54.86 3kxf s ARG 3 Cb -0.12 -0.36 -0.08 0.00 0.52 0.00 0.00 34.95 34.91 3kxf s ARG 3 CO 0.02 0.10 0.62 -0.08 0.02 0.00 0.00 175.30 175.98 3kxf s THR 4 N -0.27 4.79 0.37 0.02 -1.32 -1.26 -2.57 115.64 115.39 3kxf s THR 4 Ca 0.00 0.85 -0.26 0.00 -1.21 0.00 0.00 61.69 61.07 3kxf s THR 4 Cb -0.03 -3.70 -0.09 0.00 -1.51 0.00 0.00 72.50 67.17 3kxf s THR 4 CO -0.00 0.07 1.13 -2.16 -2.21 0.00 0.00 174.62 171.45 3kxf s PRO 5 N -2.39 4.24 -0.12 7.08 0.04 -1.26 -4.08 135.00 138.51 3kxf s PRO 5 Ca 0.44 1.78 -0.23 0.00 0.04 0.00 0.00 61.00 63.03 3kxf s PRO 5 Cb -0.13 -2.79 -0.03 0.00 0.04 0.00 0.00 34.50 31.59 3kxf s PRO 5 CO 0.20 -0.14 0.71 0.15 0.04 0.00 0.00 177.00 177.96 3kxf s LYS 6 N -2.11 4.35 -0.13 4.56 1.02 0.30 -4.89 119.74 122.85 3kxf s LYS 6 Ca 0.54 0.85 -0.01 0.00 0.02 0.00 0.00 55.97 57.37 3kxf s LYS 6 Cb -0.30 -3.51 -0.02 0.00 -0.52 0.00 0.00 37.83 33.49 3kxf s LYS 6 CO 0.37 -0.10 -0.09 0.42 -0.92 0.00 0.00 175.35 175.03 3kxf s ILE 7 N 1.38 3.41 -0.06 2.17 1.01 -1.26 -2.34 121.20 125.50 3kxf s ILE 7 Ca 0.36 -0.54 0.01 0.00 0.00 0.00 0.00 60.65 60.47 3kxf s ILE 7 Cb -0.17 -2.45 0.02 0.00 0.01 0.00 0.00 42.46 39.87 3kxf s ILE 7 CO 0.15 0.52 -0.05 -1.10 0.00 0.00 0.00 174.94 174.46 3kxf s GLN 8 N 0.22 0.94 -0.19 2.79 -0.21 -0.95 -5.00 119.66 117.26 3kxf s GLN 8 Ca -0.06 -0.11 -0.01 0.00 0.02 0.00 0.00 55.36 55.19 3kxf s GLN 8 Cb -0.15 -0.98 0.00 0.00 1.00 0.00 0.00 33.01 32.88 3kxf s GLN 8 CO 0.04 -0.12 -0.12 0.08 -2.12 0.00 0.00 175.29 173.05 3kxf s VAL 9 N 1.13 2.80 0.15 1.09 1.01 -1.26 -1.26 120.40 124.07 3kxf s VAL 9 Ca -0.07 -0.69 -0.24 0.00 0.00 0.00 0.00 61.98 60.97 3kxf s VAL 9 Cb -0.14 -2.23 0.07 0.00 0.00 0.00 0.00 36.38 34.08 3kxf s VAL 9 CO -0.01 0.48 0.72 -0.72 0.00 0.00 0.00 175.10 175.57 3kxf s TYR 10 N 1.26 -0.38 0.21 5.22 1.13 -0.80 -4.52 117.35 119.47 3kxf s TYR 10 Ca 0.03 0.13 -0.02 0.00 -1.41 0.00 0.00 57.07 55.80 3kxf s TYR 10 Cb -0.14 0.59 -0.05 0.00 -1.10 0.00 0.00 41.96 41.27 3kxf s TYR 10 CO -0.06 -0.86 0.42 -1.54 -2.51 0.00 0.00 175.55 171.00 3kxf s SER 11 N -2.75 6.42 0.12 -0.18 1.04 -1.26 0.80 113.70 117.89 3kxf s SER 11 Ca 0.05 0.50 -0.14 0.00 0.48 0.00 0.00 55.95 56.84 3kxf s SER 11 Cb -0.02 -2.05 -0.04 0.00 0.10 0.00 0.00 66.02 64.01 3kxf s SER 11 CO -0.06 -0.06 1.50 -0.09 0.98 0.00 0.00 173.24 175.51 3kxf h ARG 12 N 2.09 0.75 -6.58 4.02 2.43 -1.43 -3.45 114.38 112.21 3kxf h ARG 12 Ca -0.48 -0.31 -0.69 0.00 -0.81 0.00 0.00 59.98 57.69 3kxf h ARG 12 Cb 1.19 -0.03 -0.25 0.00 -0.42 0.00 0.00 29.97 30.45 3kxf h ARG 12 CO 0.68 0.92 -0.84 -1.01 -1.51 0.00 0.00 179.97 178.22 3kxf s HIS 13 N -4.68 2.46 -0.59 2.20 3.76 -1.26 -5.03 115.29 112.16 3kxf s HIS 13 Ca -0.12 -0.33 -0.38 0.00 -0.15 0.00 0.00 55.06 54.08 3kxf s HIS 13 Cb 0.10 -1.48 -0.17 0.00 1.11 0.00 0.00 32.58 32.13 3kxf s HIS 13 CO 0.82 0.13 2.30 -0.35 -0.85 0.00 0.00 174.74 176.79 3kxf n PRO 14 N 1.98 0.29 -1.65 8.40 -0.04 -1.26 -4.71 135.00 138.00 3kxf n PRO 14 Ca -0.16 0.06 -0.58 0.00 -0.04 0.00 0.00 63.50 62.78 3kxf n PRO 14 Cb 0.52 -1.81 -0.07 0.00 -0.04 0.00 0.00 33.50 32.10 3kxf n PRO 14 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3kxf n ALA 15 N 9.16 -1.20 -3.66 0.55 0.00 -1.26 -4.99 120.51 119.11 3kxf n ALA 15 Ca 0.54 0.48 -0.19 0.00 0.00 0.00 0.00 53.44 54.27 3kxf n ALA 15 Cb 0.06 -2.05 -0.16 0.00 0.00 0.00 0.00 19.45 17.30 3kxf n ALA 15 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 3kxf s GLU 16 N 1.99 -0.00 0.37 0.00 2.02 -1.26 -5.12 118.70 116.69 3kxf s GLU 16 Ca 0.94 0.44 -0.27 0.00 0.02 0.00 0.00 54.97 56.11 3kxf s GLU 16 Cb -1.15 -0.49 -0.11 0.00 0.10 0.00 0.00 34.13 32.47 3kxf s GLU 16 CO 0.62 -0.35 1.26 0.09 0.02 0.00 0.00 175.26 176.90 3kxf n ASN 17 N 5.31 2.58 0.00 -0.19 3.02 -1.26 -2.28 115.26 122.45 3kxf n ASN 17 Ca -0.04 1.17 0.00 0.00 -0.03 0.00 0.00 54.58 55.67 3kxf n ASN 17 Cb 0.50 -1.48 0.00 0.00 -0.61 0.00 0.00 39.78 38.19 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 0.81 3.12 3.81 7.41 0.00 -1.01 -5.01 105.19 114.32 3kxf n GLY 18 Ca 0.06 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.71 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 -0.31 3.81 0.58 1.61 -0.14 -0.96 -5.01 119.74 119.32 3kxf s LYS 19 Ca 0.00 -0.08 -0.19 0.00 -1.36 0.00 0.00 55.97 54.33 3kxf s LYS 19 Cb 0.00 -3.29 -0.05 0.00 -1.68 0.00 0.00 37.83 32.81 3kxf s LYS 19 CO 0.00 0.56 1.05 0.45 -0.76 0.00 0.00 175.35 176.65 3kxf n SER 20 N 2.63 1.18 -2.55 2.83 2.88 -1.26 -4.34 113.62 114.99 3kxf n SER 20 Ca -0.17 0.85 -0.06 0.00 -1.33 0.00 0.00 58.87 58.16 3kxf n SER 20 Cb 0.53 -1.43 0.02 0.00 -0.75 0.00 0.00 64.21 62.59 3kxf n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 3kxf n ASN 21 N -0.78 -1.72 -4.20 -3.46 5.15 0.51 -4.99 115.26 105.77 3kxf n ASN 21 Ca 0.13 -2.12 -0.27 0.00 -0.60 0.00 0.00 54.58 51.72 3kxf n ASN 21 Cb 0.46 2.84 -0.16 0.00 -0.53 0.00 0.00 39.78 42.40 3kxf n ASN 21 CO 0.00 0.00 0.00 -0.36 1.40 0.00 0.00 177.26 178.30 3kxf s PHE 22 N -3.34 1.89 -0.21 1.20 0.40 -1.26 -0.74 117.98 115.92 3kxf s PHE 22 Ca 0.14 -0.43 -0.06 0.00 -0.60 0.00 0.00 56.93 55.98 3kxf s PHE 22 Cb -0.03 -1.23 -0.03 0.00 0.51 0.00 0.00 43.02 42.23 3kxf s PHE 22 CO 0.08 -0.09 0.04 -1.17 0.70 0.00 0.00 175.22 174.78 3kxf s LEU 23 N -0.32 3.46 0.01 -0.37 2.96 0.11 -0.96 118.68 123.57 3kxf s LEU 23 Ca 0.04 -0.13 0.03 0.00 -0.22 0.00 0.00 54.13 53.85 3kxf s LEU 23 Cb -0.10 -1.89 -0.03 0.00 0.50 0.00 0.00 46.19 44.67 3kxf s LEU 23 CO 0.00 0.07 -0.05 0.20 -1.32 0.00 0.00 176.35 175.25 3kxf s ASN 24 N 1.01 4.75 -0.10 3.68 0.01 0.24 -1.84 114.94 122.69 3kxf s ASN 24 Ca 0.03 -0.13 0.02 0.00 -0.71 0.00 0.00 52.86 52.07 3kxf s ASN 24 Cb -0.14 -1.13 0.01 0.00 0.41 0.00 0.00 41.25 40.40 3kxf s ASN 24 CO 0.02 0.27 -0.15 0.00 -1.51 0.00 0.00 177.10 175.74 3kxf s TYR 26 N 0.93 3.45 0.04 0.00 5.04 -0.39 -0.87 117.35 125.55 3kxf s TYR 26 Ca -0.08 -2.54 -0.16 0.00 -2.44 0.00 0.00 57.07 51.85 3kxf s TYR 26 Cb -0.15 -2.33 -0.06 0.00 0.35 0.00 0.00 41.96 39.77 3kxf s TYR 26 CO -0.00 -0.90 0.47 0.14 -1.34 0.00 0.00 175.55 173.91 3kxf s VAL 27 N 1.04 4.92 0.22 3.14 -7.23 -1.12 -2.24 120.40 119.12 3kxf s VAL 27 Ca -0.01 0.95 -0.23 0.00 -1.81 0.00 0.00 61.98 60.88 3kxf s VAL 27 Cb -0.20 -3.77 0.04 0.00 0.56 0.00 0.00 36.38 33.01 3kxf s VAL 27 CO -0.06 0.54 0.74 -0.94 -0.31 0.00 0.00 175.10 175.08 3kxf s SER 28 N -1.16 -0.32 -0.28 4.85 1.04 -0.99 -1.28 113.70 115.58 3kxf s SER 28 Ca 0.27 -0.41 0.00 0.00 0.48 0.00 0.00 55.95 56.28 3kxf s SER 28 Cb -0.17 0.64 0.00 0.00 0.10 0.00 0.00 66.02 66.59 3kxf s SER 28 CO 0.16 -1.16 0.00 0.61 0.98 0.00 0.00 173.24 173.83 3kxf n GLY 29 N -0.43 0.59 3.49 7.32 0.00 -1.11 0.11 105.19 115.15 3kxf n GLY 29 Ca -0.07 -0.62 -0.33 0.00 0.00 0.00 0.00 46.02 45.00 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 -2.04 2.89 -0.04 1.61 -0.12 -1.19 -4.16 117.98 114.93 3kxf s PHE 30 Ca 0.00 -0.25 -0.02 0.00 -0.05 0.00 0.00 56.93 56.60 3kxf s PHE 30 Cb 0.00 -1.79 0.02 0.00 -0.63 0.00 0.00 43.02 40.62 3kxf s PHE 30 CO 0.00 0.08 0.09 -1.58 -0.05 0.00 0.00 175.22 173.76 3kxf s HIS 31 N -0.21 -0.08 0.67 3.49 2.46 -1.06 -1.13 115.29 119.42 3kxf s HIS 31 Ca 0.02 0.27 -0.11 0.00 0.47 0.00 0.00 55.06 55.70 3kxf s HIS 31 Cb -0.13 -0.05 0.16 0.00 -0.13 0.00 0.00 32.58 32.43 3kxf s HIS 31 CO 0.03 -0.08 0.67 -0.35 -2.47 0.00 0.00 174.74 172.53 3kxf n PRO 32 N 3.58 -1.85 -0.06 2.88 -0.04 -1.26 0.31 135.00 138.55 3kxf n PRO 32 Ca -0.19 -1.06 -0.15 0.00 -0.04 0.00 0.00 63.50 62.06 3kxf n PRO 32 Cb 0.56 -0.91 -0.06 0.00 -0.04 0.00 0.00 33.50 33.05 3kxf n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3kxf h SER 33 N -1.74 0.82 -1.26 3.54 4.64 -1.99 -3.45 113.55 114.10 3kxf h SER 33 Ca -0.24 -0.55 -0.76 0.00 -0.47 0.00 0.00 61.79 59.77 3kxf h SER 33 Cb 0.72 -0.24 0.00 0.00 -0.31 0.00 0.00 62.40 62.57 3kxf h SER 33 CO 0.16 1.22 0.98 0.47 -0.87 0.00 0.00 176.83 178.79 3kxf n ASP 34 N -4.13 2.03 -3.76 4.97 8.00 -1.26 -4.94 116.55 117.45 3kxf n ASP 34 Ca -0.06 0.97 -0.12 0.00 0.71 0.00 0.00 54.79 56.29 3kxf n ASP 34 Cb 0.59 -1.09 -0.08 0.00 -0.02 0.00 0.00 41.12 40.52 3kxf n ASP 34 CO 0.00 0.00 0.00 -0.51 -0.39 0.00 0.00 177.20 176.30 3kxf s ILE 35 N 4.21 0.08 -0.20 0.53 2.07 -1.26 -4.69 121.20 121.93 3kxf s ILE 35 Ca 1.03 -0.64 -0.03 0.00 -1.41 0.00 0.00 60.65 59.60 3kxf s ILE 35 Cb -1.15 -0.84 0.06 0.00 0.13 0.00 0.00 42.46 40.66 3kxf s ILE 35 CO 0.66 -0.35 0.05 -1.61 -1.91 0.00 0.00 174.94 171.78 3kxf s GLU 36 N -2.20 0.57 -0.16 3.50 2.02 -0.57 -5.02 118.70 116.83 3kxf s GLU 36 Ca -0.07 -0.43 0.00 0.00 0.02 0.00 0.00 54.97 54.48 3kxf s GLU 36 Cb -0.02 -2.03 0.03 0.00 0.10 0.00 0.00 34.13 32.21 3kxf s GLU 36 CO -0.01 -0.69 -0.10 0.08 0.02 0.00 0.00 175.26 174.56 3kxf s VAL 37 N 1.89 1.39 0.12 2.63 1.01 -1.26 0.47 120.40 126.64 3kxf s VAL 37 Ca 0.01 -0.68 0.06 0.00 0.00 0.00 0.00 61.98 61.37 3kxf s VAL 37 Cb -0.17 -1.43 -0.04 0.00 0.00 0.00 0.00 36.38 34.74 3kxf s VAL 37 CO -0.11 0.29 -0.03 -1.81 0.00 0.00 0.00 175.10 173.44 3kxf s ASP 38 N 1.53 4.77 -0.09 3.32 1.01 -0.30 -4.99 116.67 121.92 3kxf s ASP 38 Ca 0.02 -0.30 0.01 0.00 0.71 0.00 0.00 52.55 52.99 3kxf s ASP 38 Cb -0.14 -1.04 -0.03 0.00 1.01 0.00 0.00 42.92 42.72 3kxf s ASP 38 CO -0.09 0.15 -0.10 -0.76 0.21 0.00 0.00 175.17 174.59 3kxf s LEU 39 N -2.45 2.98 -0.12 1.23 1.43 -1.26 -0.44 118.68 120.04 3kxf s LEU 39 Ca 0.25 -0.15 -0.00 0.00 -1.03 0.00 0.00 54.13 53.20 3kxf s LEU 39 Cb -0.11 -1.65 -0.02 0.00 0.03 0.00 0.00 46.19 44.44 3kxf s LEU 39 CO 0.17 0.29 -0.11 -0.76 0.23 0.00 0.00 176.35 176.17 3kxf s LEU 40 N -0.37 2.85 -0.35 1.79 1.43 0.66 -0.92 118.68 123.77 3kxf s LEU 40 Ca 0.05 -0.25 -0.06 0.00 -1.03 0.00 0.00 54.13 52.84 3kxf s LEU 40 Cb -0.12 -1.64 0.05 0.00 0.03 0.00 0.00 46.19 44.51 3kxf s LEU 40 CO 0.02 0.21 0.12 -0.75 0.23 0.00 0.00 176.35 176.18 3kxf s LYS 41 N 0.11 2.52 -1.27 1.70 2.20 0.74 -2.18 119.74 123.56 3kxf s LYS 41 Ca -0.05 -1.30 -0.05 0.00 -0.36 0.00 0.00 55.97 54.21 3kxf s LYS 41 Cb -0.14 -3.47 -0.01 0.00 -1.51 0.00 0.00 37.83 32.70 3kxf s LYS 41 CO 0.04 -0.74 0.68 0.09 -0.36 0.00 0.00 175.35 175.06 3kxf n ASN 42 N 4.77 -2.36 0.00 1.43 3.02 -0.40 -1.80 115.26 119.92 3kxf n ASN 42 Ca -0.11 -0.89 0.00 0.00 -0.03 0.00 0.00 54.58 53.54 3kxf n ASN 42 Cb 0.44 -3.79 0.00 0.00 -0.61 0.00 0.00 39.78 35.82 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 -1.65 1.91 3.62 7.41 0.00 -1.26 -4.97 105.19 110.24 3kxf n GLY 43 Ca -0.24 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.43 3kxf n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3kxf s GLU 44 N -0.06 3.96 0.23 1.61 2.12 -0.74 -4.99 118.70 120.83 3kxf s GLU 44 Ca 0.00 -0.34 -0.31 0.00 0.36 0.00 0.00 54.97 54.67 3kxf s GLU 44 Cb 0.00 -3.27 -0.11 0.00 0.26 0.00 0.00 34.13 31.00 3kxf s GLU 44 CO 0.00 0.20 1.66 0.50 -0.54 0.00 0.00 175.26 177.08 3kxf s ARG 45 N 0.58 4.14 -0.10 4.30 3.52 -1.26 -0.19 118.95 129.94 3kxf s ARG 45 Ca 0.04 2.56 -0.23 0.00 -0.13 0.00 0.00 55.73 57.97 3kxf s ARG 45 Cb -0.13 -3.07 -0.03 0.00 -1.56 0.00 0.00 34.95 30.17 3kxf s ARG 45 CO 0.01 -0.69 0.71 0.42 -0.81 0.00 0.00 175.30 174.94 3kxf s ILE 46 N 0.75 5.02 0.87 4.11 1.01 -0.10 -4.87 121.20 127.98 3kxf s ILE 46 Ca 0.70 1.44 -0.10 0.00 0.00 0.00 0.00 60.65 62.68 3kxf s ILE 46 Cb -0.48 -4.04 0.11 0.00 0.01 0.00 0.00 42.46 38.06 3kxf s ILE 46 CO 0.38 0.19 1.11 -1.61 0.00 0.00 0.00 174.94 175.01 3kxf s GLU 47 N 1.18 1.46 -0.05 2.79 2.02 -1.26 -4.50 118.70 120.34 3kxf s GLU 47 Ca 0.36 1.30 -0.04 0.00 0.02 0.00 0.00 54.97 56.62 3kxf s GLU 47 Cb -0.17 -1.80 0.01 0.00 0.10 0.00 0.00 34.13 32.27 3kxf s GLU 47 CO 0.16 -2.24 0.07 1.63 0.02 0.00 0.00 175.26 174.90 3kxf n LYS 48 N -3.95 -0.33 -4.03 1.61 5.02 -1.26 -4.96 118.16 110.26 3kxf n LYS 48 Ca 0.10 0.55 -0.31 0.00 -2.02 0.00 0.00 58.31 56.62 3kxf n LYS 48 Cb 0.53 -0.72 -0.15 0.00 -0.02 0.00 0.00 35.03 34.67 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 -0.67 1.92 0.84 -0.18 -7.23 -1.26 -5.02 120.40 108.78 3kxf s VAL 49 Ca 0.04 -1.38 -0.10 0.00 -1.81 0.00 0.00 61.98 58.73 3kxf s VAL 49 Cb -0.00 -2.04 0.10 0.00 0.56 0.00 0.00 36.38 35.00 3kxf s VAL 49 CO 0.09 0.03 1.12 -1.61 -0.31 0.00 0.00 175.10 174.42 3kxf s GLU 50 N 1.24 1.68 0.05 4.82 2.02 -0.98 -4.66 118.70 122.86 3kxf s GLU 50 Ca -0.06 1.36 -0.09 0.00 0.02 0.00 0.00 54.97 56.21 3kxf s GLU 50 Cb -0.19 -1.82 0.00 0.00 0.10 0.00 0.00 34.13 32.23 3kxf s GLU 50 CO -0.06 -2.11 0.19 -3.38 0.02 0.00 0.00 175.26 169.91 3kxf s HIS 51 N -2.76 0.10 0.71 1.61 -3.43 -1.26 -0.80 115.29 109.46 3kxf s HIS 51 Ca 0.64 -0.39 -0.12 0.00 -0.80 0.00 0.00 55.06 54.40 3kxf s HIS 51 Cb -0.20 -0.05 0.02 0.00 -1.43 0.00 0.00 32.58 30.93 3kxf s HIS 51 CO 0.56 -0.46 1.08 -1.54 -2.00 0.00 0.00 174.74 172.38 3kxf s SER 52 N -2.34 5.02 0.58 7.38 1.04 0.54 -4.96 113.70 120.95 3kxf s SER 52 Ca -0.02 1.76 -0.20 0.00 0.48 0.00 0.00 55.95 57.98 3kxf s SER 52 Cb 0.01 -2.52 -0.04 0.00 0.10 0.00 0.00 66.02 63.57 3kxf s SER 52 CO -0.06 -1.69 1.23 -1.81 0.98 0.00 0.00 173.24 171.89 3kxf s ASP 53 N -3.40 5.27 -0.23 7.02 1.01 -1.26 -4.65 116.67 120.43 3kxf s ASP 53 Ca 0.61 2.44 -0.29 0.00 0.71 0.00 0.00 52.55 56.02 3kxf s ASP 53 Cb -0.16 -2.60 -0.01 0.00 1.01 0.00 0.00 42.92 41.16 3kxf s ASP 53 CO 0.52 -1.54 1.28 -0.22 0.21 0.00 0.00 175.17 175.42 3kxf s LEU 54 N -3.91 4.03 0.06 1.23 2.96 -1.26 -4.85 118.68 116.93 3kxf s LEU 54 Ca 0.76 1.45 0.00 0.00 -0.22 0.00 0.00 54.13 56.11 3kxf s LEU 54 Cb -0.32 -3.54 -0.04 0.00 0.50 0.00 0.00 46.19 42.80 3kxf s LEU 54 CO 0.35 -0.93 -0.04 -0.55 -1.32 0.00 0.00 176.35 173.86 3kxf s SER 55 N 2.40 0.66 0.42 3.68 0.15 -1.24 -5.06 113.70 114.71 3kxf s SER 55 Ca 0.55 -0.90 0.07 0.00 0.70 0.00 0.00 55.95 56.38 3kxf s SER 55 Cb -0.19 0.15 -0.07 0.00 -1.71 0.00 0.00 66.02 64.20 3kxf s SER 55 CO 0.19 -0.49 0.06 0.72 1.20 0.00 0.00 173.24 174.92 3kxf s PHE 56 N -3.30 2.49 0.55 3.44 -0.71 -1.26 -1.51 117.98 117.69 3kxf s PHE 56 Ca 0.04 -0.67 0.09 0.00 -1.04 0.00 0.00 56.93 55.35 3kxf s PHE 56 Cb 0.03 -1.82 0.07 0.00 -1.21 0.00 0.00 43.02 40.09 3kxf s PHE 56 CO -0.07 0.35 0.76 -1.12 -1.34 0.00 0.00 175.22 173.80 3kxf s SER 57 N -3.78 5.18 0.29 1.98 0.01 0.00 -4.94 113.70 112.44 3kxf s SER 57 Ca 0.35 -0.74 -0.00 0.00 1.31 0.00 0.00 55.95 56.87 3kxf s SER 57 Cb 0.08 0.09 0.49 0.00 0.21 0.00 0.00 66.02 66.89 3kxf s SER 57 CO 0.18 -1.25 1.90 0.11 0.41 0.00 0.00 173.24 174.59 3kxf h LYS 58 N 0.23 1.05 -0.87 12.44 1.57 -2.02 0.13 116.57 129.10 3kxf h LYS 58 Ca -0.32 -0.06 -0.02 0.00 -1.87 0.00 0.00 60.65 58.38 3kxf h LYS 58 Cb 1.29 -0.24 -0.01 0.00 0.08 0.00 0.00 32.23 33.35 3kxf h LYS 58 CO 0.42 0.69 0.02 -0.40 -0.57 0.00 0.00 179.45 179.61 3kxf n ASP 59 N -4.50 2.67 0.00 0.86 5.75 -1.26 -4.89 116.55 115.18 3kxf n ASP 59 Ca 0.14 -2.34 0.00 0.00 -0.01 0.00 0.00 54.79 52.59 3kxf n ASP 59 Cb 0.20 -0.57 0.00 0.00 -1.03 0.00 0.00 41.12 39.72 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 0.19 0.00 -2.31 2.11 7.02 0.46 -4.99 117.44 119.92 3kxf n TRP 60 Ca 0.10 0.00 -0.41 0.00 -1.02 0.00 0.00 57.50 56.17 3kxf n TRP 60 Cb 0.60 -0.04 -0.03 0.00 -2.42 0.00 0.00 31.31 29.42 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 -3.12 7.00 0.54 -0.99 1.04 -1.26 -4.48 113.70 112.43 3kxf s SER 61 Ca 0.00 2.29 -0.18 0.00 0.48 0.00 0.00 55.95 58.54 3kxf s SER 61 Cb 0.00 -2.61 -0.06 0.00 0.10 0.00 0.00 66.02 63.45 3kxf s SER 61 CO 0.00 -0.45 1.06 -0.36 0.98 0.00 0.00 173.24 174.47 3kxf s PHE 62 N 0.10 2.94 0.02 5.02 0.08 -0.28 -0.82 117.98 125.03 3kxf s PHE 62 Ca 0.55 1.55 -0.08 0.00 0.12 0.00 0.00 56.93 59.07 3kxf s PHE 62 Cb -0.34 -3.08 -0.00 0.00 -0.57 0.00 0.00 43.02 39.03 3kxf s PHE 62 CO 0.37 -1.06 0.14 1.52 -0.10 0.00 0.00 175.22 176.09 3kxf s TYR 63 N -2.14 0.07 0.15 0.36 -0.85 -0.57 -2.75 117.35 111.61 3kxf s TYR 63 Ca 0.67 -0.22 -0.11 0.00 -0.52 0.00 0.00 57.07 56.89 3kxf s TYR 63 Cb -0.17 -0.06 0.00 0.00 0.38 0.00 0.00 41.96 42.11 3kxf s TYR 63 CO 0.28 -0.33 0.31 -0.51 -1.52 0.00 0.00 175.55 173.78 3kxf s LEU 64 N -1.65 0.87 -0.10 -3.49 1.43 -0.40 -3.66 118.68 111.69 3kxf s LEU 64 Ca -0.11 -0.71 -0.01 0.00 -1.03 0.00 0.00 54.13 52.27 3kxf s LEU 64 Cb -0.05 1.37 0.03 0.00 0.03 0.00 0.00 46.19 47.56 3kxf s LEU 64 CO -0.00 -0.88 -0.03 -0.22 0.23 0.00 0.00 176.35 175.45 3kxf s LEU 65 N -2.91 0.89 -0.22 1.79 2.96 -1.26 -2.81 118.68 117.12 3kxf s LEU 65 Ca 0.12 -0.23 -0.10 0.00 -0.22 0.00 0.00 54.13 53.70 3kxf s LEU 65 Cb 0.03 -0.63 -0.05 0.00 0.50 0.00 0.00 46.19 46.04 3kxf s LEU 65 CO -0.04 -0.17 0.13 -0.31 -1.32 0.00 0.00 176.35 174.65 3kxf s TYR 66 N 1.85 3.33 0.04 5.38 1.51 -0.05 -0.34 117.35 129.07 3kxf s TYR 66 Ca 0.05 0.22 -0.01 0.00 -1.01 0.00 0.00 57.07 56.31 3kxf s TYR 66 Cb -0.13 -2.21 -0.03 0.00 -0.11 0.00 0.00 41.96 39.49 3kxf s TYR 66 CO -0.07 0.14 -0.01 1.52 -1.11 0.00 0.00 175.55 176.01 3kxf s TYR 67 N 0.76 0.40 0.01 2.71 1.13 0.02 0.09 117.35 122.47 3kxf s TYR 67 Ca 0.07 -0.83 -0.20 0.00 -1.41 0.00 0.00 57.07 54.70 3kxf s TYR 67 Cb -0.13 -0.29 0.04 0.00 -1.10 0.00 0.00 41.96 40.48 3kxf s TYR 67 CO 0.02 -0.32 0.43 -0.08 -2.51 0.00 0.00 175.55 173.09 3kxf s THR 68 N -2.98 0.04 0.10 -3.49 -1.32 -0.77 -2.33 115.64 104.89 3kxf s THR 68 Ca -0.02 -0.36 -0.30 0.00 -1.21 0.00 0.00 61.69 59.80 3kxf s THR 68 Cb 0.01 -0.84 -0.06 0.00 -1.51 0.00 0.00 72.50 70.10 3kxf s THR 68 CO -0.07 -0.20 1.15 -1.61 -2.21 0.00 0.00 174.62 171.69 3kxf s GLU 69 N -1.82 4.49 0.15 7.08 2.02 -1.26 0.04 118.70 129.40 3kxf s GLU 69 Ca -0.09 1.74 -0.08 0.00 0.02 0.00 0.00 54.97 56.55 3kxf s GLU 69 Cb -0.02 -3.33 -0.01 0.00 0.10 0.00 0.00 34.13 30.87 3kxf s GLU 69 CO 0.02 -0.14 0.24 -0.59 0.02 0.00 0.00 175.26 174.82 3kxf s PHE 70 N 0.61 0.42 -0.30 1.61 -0.71 0.08 -4.89 117.98 114.81 3kxf s PHE 70 Ca 0.55 -0.80 0.03 0.00 -1.04 0.00 0.00 56.93 55.67 3kxf s PHE 70 Cb -0.29 -0.11 0.08 0.00 -1.21 0.00 0.00 43.02 41.49 3kxf s PHE 70 CO 0.31 -0.67 -0.01 0.99 -1.34 0.00 0.00 175.22 174.50 3kxf s THR 71 N -3.96 2.03 0.28 -4.49 2.01 -1.26 -0.37 115.64 109.88 3kxf s THR 71 Ca 0.16 -1.89 -0.30 0.00 0.31 0.00 0.00 61.69 59.98 3kxf s THR 71 Cb 0.04 -2.35 -0.10 0.00 0.01 0.00 0.00 72.50 70.09 3kxf s THR 71 CO -0.01 -0.36 1.44 -2.16 -0.69 0.00 0.00 174.62 172.84 3kxf s PRO 72 N 1.09 4.25 0.20 4.92 0.04 -1.26 -4.85 135.00 139.40 3kxf s PRO 72 Ca 0.02 2.34 0.09 0.00 0.04 0.00 0.00 61.00 63.49 3kxf s PRO 72 Cb -0.19 -3.08 -0.05 0.00 0.04 0.00 0.00 34.50 31.22 3kxf s PRO 72 CO -0.08 -0.41 -0.16 0.95 0.04 0.00 0.00 177.00 177.33 3kxf s THR 73 N -0.32 1.86 0.47 1.26 -4.23 -1.26 -2.42 115.64 111.00 3kxf s THR 73 Ca 0.57 -2.14 0.20 0.00 -1.18 0.00 0.00 61.69 59.14 3kxf s THR 73 Cb -0.42 -2.01 0.38 0.00 1.34 0.00 0.00 72.50 71.78 3kxf s THR 73 CO 0.47 -0.48 1.93 -0.08 -0.54 0.00 0.00 174.62 175.93 3kxf h GLU 74 N 2.74 0.25 0.02 3.99 4.81 -1.99 -2.93 114.58 121.48 3kxf h GLU 74 Ca -0.40 -0.02 -0.35 0.00 -0.13 0.00 0.00 59.36 58.47 3kxf h GLU 74 Cb 1.22 -0.06 -0.06 0.00 0.63 0.00 0.00 28.75 30.49 3kxf h GLU 74 CO 0.58 0.17 -2.15 1.63 -0.73 0.00 0.00 179.01 178.51 3kxf n LYS 75 N -4.43 0.68 -2.25 1.92 5.02 -1.26 -4.94 118.16 112.89 3kxf n LYS 75 Ca 0.14 0.15 -0.42 0.00 -2.02 0.00 0.00 58.31 56.16 3kxf n LYS 75 Cb 0.60 -1.63 -0.03 0.00 -0.02 0.00 0.00 35.03 33.95 3kxf n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3kxf s ASP 76 N -6.10 6.86 0.06 4.39 1.01 -1.11 -5.02 116.67 116.76 3kxf s ASP 76 Ca -0.15 2.03 0.01 0.00 0.71 0.00 0.00 52.55 55.15 3kxf s ASP 76 Cb 0.07 -2.55 -0.04 0.00 1.01 0.00 0.00 42.92 41.41 3kxf s ASP 76 CO 0.78 -0.74 0.15 -1.61 0.21 0.00 0.00 175.17 173.95 3kxf s GLU 77 N 2.80 3.20 0.05 8.23 2.02 -1.26 -4.63 118.70 129.11 3kxf s GLU 77 Ca 0.63 -0.54 0.01 0.00 0.02 0.00 0.00 54.97 55.10 3kxf s GLU 77 Cb -0.29 -2.91 -0.03 0.00 0.10 0.00 0.00 34.13 31.00 3kxf s GLU 77 CO 0.24 0.60 -0.06 0.71 0.02 0.00 0.00 175.26 176.77 3kxf s TYR 78 N -1.43 0.61 -0.01 1.61 2.02 -1.26 -1.28 117.35 117.60 3kxf s TYR 78 Ca 0.32 -0.60 -0.23 0.00 -0.37 0.00 0.00 57.07 56.18 3kxf s TYR 78 Cb -0.13 -0.38 0.05 0.00 -0.40 0.00 0.00 41.96 41.11 3kxf s TYR 78 CO 0.24 -0.13 0.51 0.00 -1.57 0.00 0.00 175.55 174.60 3kxf s ALA 79 N -1.90 -1.32 -0.22 3.71 0.00 -0.93 -0.77 121.76 120.33 3kxf s ALA 79 Ca -0.07 0.80 -0.11 0.00 0.00 0.00 0.00 51.96 52.58 3kxf s ALA 79 Cb -0.07 0.12 -0.05 0.00 0.00 0.00 0.00 23.12 23.12 3kxf s ALA 79 CO -0.01 -0.36 0.18 0.00 0.00 0.00 0.00 175.76 175.57 3kxf s ARG 81 N 0.91 2.29 -0.20 0.00 3.52 0.42 -1.18 118.95 124.70 3kxf s ARG 81 Ca 0.09 -1.79 -0.08 0.00 -0.13 0.00 0.00 55.73 53.83 3kxf s ARG 81 Cb -0.13 -3.79 -0.04 0.00 -1.56 0.00 0.00 34.95 29.43 3kxf s ARG 81 CO 0.03 -1.15 0.08 0.08 -0.81 0.00 0.00 175.30 173.54 3kxf s VAL 82 N 1.27 4.78 -0.15 7.11 1.01 -0.25 -1.15 120.40 133.02 3kxf s VAL 82 Ca 0.07 -0.03 0.02 0.00 0.00 0.00 0.00 61.98 62.03 3kxf s VAL 82 Cb -0.25 -3.18 0.01 0.00 0.00 0.00 0.00 36.38 32.97 3kxf s VAL 82 CO -0.02 0.42 -0.20 0.21 0.00 0.00 0.00 175.10 175.51 3kxf s ASN 83 N 0.70 2.97 0.36 3.32 2.47 0.18 -1.57 114.94 123.38 3kxf s ASN 83 Ca 0.04 -0.58 0.04 0.00 0.42 0.00 0.00 52.86 52.78 3kxf s ASN 83 Cb -0.13 -1.37 -0.05 0.00 -1.45 0.00 0.00 41.25 38.25 3kxf s ASN 83 CO 0.02 0.04 0.08 -2.28 -3.72 0.00 0.00 177.10 171.23 3kxf s HIS 84 N 1.03 1.89 -0.51 0.43 5.65 -1.26 -1.52 115.29 121.00 3kxf s HIS 84 Ca -0.03 -1.08 0.25 0.00 0.25 0.00 0.00 55.06 54.46 3kxf s HIS 84 Cb -0.15 -1.25 0.65 0.00 -1.18 0.00 0.00 32.58 30.66 3kxf s HIS 84 CO -0.06 -0.09 1.71 -0.24 -0.65 0.00 0.00 174.74 175.41 3kxf h VAL 85 N 1.96 0.00 0.00 0.89 3.04 -1.95 -2.77 116.25 117.41 3kxf h VAL 85 Ca -0.39 -0.70 -0.04 0.00 -1.01 0.00 0.00 66.70 64.56 3kxf h VAL 85 Cb 1.26 1.68 -0.01 0.00 -2.01 0.00 0.00 31.29 32.22 3kxf h VAL 85 CO 0.65 0.00 -0.18 0.71 -1.01 0.00 0.00 177.57 177.74 3kxf h THR 86 N 0.00 0.35 -3.81 3.17 1.35 -1.95 -3.43 112.91 108.58 3kxf h THR 86 Ca 0.00 -1.28 -0.64 0.00 -0.55 0.00 0.00 66.41 63.94 3kxf h THR 86 Cb 0.81 1.99 -0.17 0.00 -1.73 0.00 0.00 68.15 69.06 3kxf h THR 86 CO 0.00 0.18 -0.41 -0.76 -0.25 0.00 0.00 175.52 174.27 3kxf s LEU 87 N -6.39 4.11 0.21 3.87 1.43 -1.05 -4.91 118.68 115.94 3kxf s LEU 87 Ca 0.04 0.02 0.24 0.00 -1.03 0.00 0.00 54.13 53.40 3kxf s LEU 87 Cb 0.07 -2.23 0.38 0.00 0.03 0.00 0.00 46.19 44.44 3kxf s LEU 87 CO 0.66 -0.13 1.41 0.77 0.23 0.00 0.00 176.35 179.30 3kxf h SER 88 N 8.33 0.00 -3.19 2.29 4.64 -1.84 -3.42 113.55 120.35 3kxf h SER 88 Ca -0.33 -0.09 -0.61 0.00 -0.47 0.00 0.00 61.79 60.28 3kxf h SER 88 Cb 1.17 0.00 -0.35 0.00 -0.31 0.00 0.00 62.40 62.92 3kxf h SER 88 CO 0.60 0.05 -0.84 -1.10 -0.87 0.00 0.00 176.83 174.66 3kxf s GLN 89 N -3.20 2.46 -0.15 4.77 -1.52 -1.26 -5.10 119.66 115.66 3kxf s GLN 89 Ca 0.06 -0.64 -0.37 0.00 -1.95 0.00 0.00 55.36 52.46 3kxf s GLN 89 Cb 0.11 -2.11 -0.14 0.00 -0.22 0.00 0.00 33.01 30.65 3kxf s GLN 89 CO 0.70 -0.11 1.77 -2.30 -0.25 0.00 0.00 175.29 175.09 3kxf n PRO 90 N 4.37 1.65 -2.84 2.91 -0.02 -1.26 -4.91 135.00 134.91 3kxf n PRO 90 Ca -0.19 0.61 -0.42 0.00 -2.02 0.00 0.00 63.50 61.48 3kxf n PRO 90 Cb 0.51 -2.36 -0.04 0.00 -0.02 0.00 0.00 33.50 31.59 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 3.43 4.24 -0.18 -0.52 2.20 -0.61 -4.92 119.74 123.39 3kxf s LYS 91 Ca 0.94 1.07 -0.04 0.00 -0.36 0.00 0.00 55.97 57.58 3kxf s LYS 91 Cb -0.88 -3.62 -0.02 0.00 -1.51 0.00 0.00 37.83 31.80 3kxf s LYS 91 CO 0.57 -0.47 -0.03 0.42 -0.36 0.00 0.00 175.35 175.48 3kxf s ILE 92 N 2.66 3.79 -0.15 5.43 1.01 -1.26 -1.09 121.20 131.59 3kxf s ILE 92 Ca 0.38 -0.38 -0.00 0.00 0.00 0.00 0.00 60.65 60.65 3kxf s ILE 92 Cb -0.16 -2.69 0.04 0.00 0.01 0.00 0.00 42.46 39.66 3kxf s ILE 92 CO 0.09 0.46 -0.06 -0.69 0.00 0.00 0.00 174.94 174.74 3kxf s VAL 93 N 0.76 1.12 0.70 2.92 1.01 -0.32 -5.00 120.40 121.60 3kxf s VAL 93 Ca -0.01 -0.56 -0.13 0.00 0.00 0.00 0.00 61.98 61.28 3kxf s VAL 93 Cb -0.14 -1.25 0.02 0.00 0.00 0.00 0.00 36.38 35.01 3kxf s VAL 93 CO 0.02 0.20 1.11 -0.54 0.00 0.00 0.00 175.10 175.89 3kxf s LYS 94 N 1.64 2.56 -0.19 2.72 1.02 -1.26 -0.96 119.74 125.27 3kxf s LYS 94 Ca 0.02 1.34 -0.16 0.00 0.02 0.00 0.00 55.97 57.18 3kxf s LYS 94 Cb -0.15 -1.92 -0.04 0.00 -0.52 0.00 0.00 37.83 35.20 3kxf s LYS 94 CO -0.08 -1.43 0.40 -0.46 -0.92 0.00 0.00 175.35 172.87 3kxf s TRP 95 N -2.52 3.40 -0.19 3.18 -0.00 0.05 -4.81 118.94 118.04 3kxf s TRP 95 Ca 0.65 0.66 -0.03 0.00 -0.00 0.00 0.00 56.10 57.38 3kxf s TRP 95 Cb -0.20 -2.52 -0.01 0.00 -0.00 0.00 0.00 33.47 30.74 3kxf s TRP 95 CO 0.47 0.03 -0.06 0.34 -0.00 0.00 0.00 176.95 177.73 3kxf s ASP 96 N 0.94 4.31 0.40 5.86 -1.08 -1.26 -4.79 116.67 121.05 3kxf s ASP 96 Ca 0.20 -0.34 0.29 0.00 -0.52 0.00 0.00 52.55 52.17 3kxf s ASP 96 Cb -0.15 -1.72 1.21 0.00 -1.46 0.00 0.00 42.92 40.81 3kxf s ASP 96 CO 0.08 0.04 1.85 0.08 0.52 0.00 0.00 175.17 177.74 3kxf h ARG 97 N 7.63 0.00 -0.86 4.34 0.11 -1.97 -2.02 114.38 121.61 3kxf h ARG 97 Ca -0.37 0.00 -0.19 0.00 0.10 0.00 0.00 59.98 59.52 3kxf h ARG 97 Cb 1.17 0.00 -0.12 0.00 1.11 0.00 0.00 29.97 32.14 3kxf h ARG 97 CO 0.60 0.00 0.24 -0.25 0.10 0.00 0.00 179.97 180.66 3kxf n ASP 98 N -2.62 3.91 0.00 0.08 8.00 -1.26 -4.71 116.55 119.95 3kxf n ASP 98 Ca 0.01 -2.91 0.00 0.00 0.71 0.00 0.00 54.79 52.60 3kxf n ASP 98 Cb 0.24 -0.69 0.00 0.00 -0.02 0.00 0.00 41.12 40.66 3kxf n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04