#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxf n GLN 2 N 0.00 0.55 -3.68 0.38 6.02 -1.26 -5.09 117.38 114.30 3kxf n GLN 2 Ca 0.00 0.00 -0.14 0.00 -0.01 0.00 0.00 57.00 56.85 3kxf n GLN 2 Cb 0.00 0.00 -0.14 0.00 1.02 0.00 0.00 30.24 31.12 3kxf n GLN 2 CO 0.00 0.00 0.00 1.03 -1.01 0.00 0.00 177.06 177.08 3kxf s ARG 3 N -1.45 0.13 0.33 -1.09 0.52 -0.18 -4.96 118.95 112.25 3kxf s ARG 3 Ca 0.00 0.64 -0.27 0.00 -0.52 0.00 0.00 55.73 55.58 3kxf s ARG 3 Cb 0.00 -0.12 -0.09 0.00 0.52 0.00 0.00 34.95 35.26 3kxf s ARG 3 CO 0.00 -0.26 1.04 -0.08 0.02 0.00 0.00 175.30 176.02 3kxf s THR 4 N 2.10 3.73 0.55 0.02 -1.32 -1.26 -1.29 115.64 118.17 3kxf s THR 4 Ca -0.01 1.54 -0.19 0.00 -1.21 0.00 0.00 61.69 61.82 3kxf s THR 4 Cb -0.12 -3.90 -0.06 0.00 -1.51 0.00 0.00 72.50 66.92 3kxf s THR 4 CO -0.08 0.22 1.09 -2.16 -2.21 0.00 0.00 174.62 171.48 3kxf s PRO 5 N -1.88 3.43 0.21 7.08 0.04 -1.26 -4.32 135.00 138.29 3kxf s PRO 5 Ca 0.50 1.44 -0.04 0.00 0.04 0.00 0.00 61.00 62.94 3kxf s PRO 5 Cb -0.26 -2.03 -0.05 0.00 0.04 0.00 0.00 34.50 32.20 3kxf s PRO 5 CO 0.33 -0.76 0.45 0.15 0.04 0.00 0.00 177.00 177.22 3kxf s LYS 6 N -3.49 3.62 -0.08 4.56 1.02 0.38 -4.95 119.74 120.82 3kxf s LYS 6 Ca 0.69 -0.08 0.01 0.00 0.02 0.00 0.00 55.97 56.61 3kxf s LYS 6 Cb -0.20 -2.76 0.02 0.00 -0.52 0.00 0.00 37.83 34.37 3kxf s LYS 6 CO 0.28 0.36 -0.07 0.42 -0.92 0.00 0.00 175.35 175.41 3kxf s ILE 7 N -1.85 0.85 -0.08 2.17 1.01 -1.26 -2.62 121.20 119.42 3kxf s ILE 7 Ca 0.42 -0.25 0.04 0.00 0.00 0.00 0.00 60.65 60.86 3kxf s ILE 7 Cb -0.11 -0.86 -0.00 0.00 0.01 0.00 0.00 42.46 41.50 3kxf s ILE 7 CO 0.27 0.31 -0.21 -1.10 0.00 0.00 0.00 174.94 174.21 3kxf s GLN 8 N 1.24 2.48 -0.09 2.79 -0.21 -0.90 -5.03 119.66 119.94 3kxf s GLN 8 Ca -0.05 -0.75 0.02 0.00 0.02 0.00 0.00 55.36 54.61 3kxf s GLN 8 Cb -0.14 -1.97 0.01 0.00 1.00 0.00 0.00 33.01 31.91 3kxf s GLN 8 CO -0.02 0.20 -0.16 0.08 -2.12 0.00 0.00 175.29 173.27 3kxf s VAL 9 N 0.25 1.48 0.06 1.09 1.01 -1.26 -0.85 120.40 122.17 3kxf s VAL 9 Ca -0.13 -0.66 -0.27 0.00 0.00 0.00 0.00 61.98 60.92 3kxf s VAL 9 Cb -0.16 -1.33 0.09 0.00 0.00 0.00 0.00 36.38 34.99 3kxf s VAL 9 CO 0.06 0.43 0.93 -0.72 0.00 0.00 0.00 175.10 175.80 3kxf s TYR 10 N 0.70 -0.25 0.22 5.22 1.13 -0.52 -4.64 117.35 119.21 3kxf s TYR 10 Ca -0.13 0.04 -0.02 0.00 -1.41 0.00 0.00 57.07 55.55 3kxf s TYR 10 Cb -0.16 0.58 -0.04 0.00 -1.10 0.00 0.00 41.96 41.24 3kxf s TYR 10 CO 0.03 -0.65 0.43 -1.54 -2.51 0.00 0.00 175.55 171.31 3kxf s SER 11 N -2.69 6.40 0.03 -0.18 1.04 -1.26 0.16 113.70 117.21 3kxf s SER 11 Ca 0.08 0.48 -0.28 0.00 0.48 0.00 0.00 55.95 56.71 3kxf s SER 11 Cb -0.01 -2.04 -0.17 0.00 0.10 0.00 0.00 66.02 63.90 3kxf s SER 11 CO -0.04 -0.08 1.33 -0.09 0.98 0.00 0.00 173.24 175.34 3kxf h ARG 12 N 1.95 -0.75 -6.17 4.02 2.43 -0.98 -3.44 114.38 111.45 3kxf h ARG 12 Ca -0.48 0.05 -0.53 0.00 -0.81 0.00 0.00 59.98 58.21 3kxf h ARG 12 Cb 1.19 0.17 -0.02 0.00 -0.42 0.00 0.00 29.97 30.89 3kxf h ARG 12 CO 0.68 -0.44 -0.38 -1.01 -1.51 0.00 0.00 179.97 177.31 3kxf s HIS 13 N -5.15 3.48 0.24 2.20 3.76 -1.26 -5.04 115.29 113.52 3kxf s HIS 13 Ca -0.15 0.25 -0.31 0.00 -0.15 0.00 0.00 55.06 54.69 3kxf s HIS 13 Cb 0.02 -1.78 -0.12 0.00 1.11 0.00 0.00 32.58 31.81 3kxf s HIS 13 CO 0.53 0.42 1.61 -0.35 -0.85 0.00 0.00 174.74 176.10 3kxf n PRO 14 N -0.68 2.56 -1.70 8.40 -0.04 -1.26 -4.87 135.00 137.41 3kxf n PRO 14 Ca -0.06 0.92 -0.44 0.00 -0.04 0.00 0.00 63.50 63.88 3kxf n PRO 14 Cb 0.54 -2.71 -0.03 0.00 -0.04 0.00 0.00 33.50 31.27 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 2.93 1.83 -3.25 0.55 0.00 -1.26 -5.00 120.51 116.31 3kxf n ALA 15 Ca 0.13 0.41 0.03 0.00 0.00 0.00 0.00 53.44 54.00 3kxf n ALA 15 Cb 0.34 -2.38 -0.02 0.00 0.00 0.00 0.00 19.45 17.39 3kxf n ALA 15 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 3kxf s GLU 16 N 0.07 0.57 0.37 0.00 2.12 -1.26 -5.15 118.70 115.41 3kxf s GLU 16 Ca 0.70 1.08 -0.28 0.00 0.36 0.00 0.00 54.97 56.83 3kxf s GLU 16 Cb -0.59 0.59 -0.11 0.00 0.26 0.00 0.00 34.13 34.28 3kxf s GLU 16 CO 0.44 -0.54 1.44 0.09 -0.54 0.00 0.00 175.26 176.15 3kxf n ASN 17 N 5.43 3.53 0.00 -1.70 3.02 -1.26 -2.33 115.26 121.96 3kxf n ASN 17 Ca -0.03 1.22 0.00 0.00 -0.03 0.00 0.00 54.58 55.74 3kxf n ASN 17 Cb 0.51 -1.59 0.00 0.00 -0.61 0.00 0.00 39.78 38.09 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 0.55 0.77 3.62 7.41 0.00 0.12 -4.99 105.19 112.67 3kxf n GLY 18 Ca 0.02 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.70 3kxf n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3kxf s LYS 19 N -0.19 3.54 0.29 1.61 2.20 -0.98 -5.00 119.74 121.20 3kxf s LYS 19 Ca 0.00 -0.41 -0.29 0.00 -0.36 0.00 0.00 55.97 54.90 3kxf s LYS 19 Cb 0.00 -2.98 -0.10 0.00 -1.51 0.00 0.00 37.83 33.24 3kxf s LYS 19 CO 0.00 0.42 1.40 0.45 -0.36 0.00 0.00 175.35 177.26 3kxf s SER 20 N -0.10 6.66 0.27 1.43 0.15 -1.26 -4.30 113.70 116.55 3kxf s SER 20 Ca 0.05 2.72 -0.12 0.00 0.70 0.00 0.00 55.95 59.30 3kxf s SER 20 Cb -0.13 -2.64 0.00 0.00 -1.71 0.00 0.00 66.02 61.55 3kxf s SER 20 CO 0.02 -0.66 0.51 0.21 1.20 0.00 0.00 173.24 174.52 3kxf s ASN 21 N -0.01 0.05 -0.15 5.45 3.84 -0.12 -5.00 114.94 119.00 3kxf s ASN 21 Ca 0.55 -1.01 0.00 0.00 0.21 0.00 0.00 52.86 52.61 3kxf s ASN 21 Cb -0.42 0.62 -0.00 0.00 -0.55 0.00 0.00 41.25 40.91 3kxf s ASN 21 CO 0.49 -1.21 -0.16 -0.36 -2.79 0.00 0.00 177.10 173.07 3kxf s PHE 22 N -3.75 2.77 -0.34 0.43 0.40 -1.26 0.15 117.98 116.38 3kxf s PHE 22 Ca 0.23 -1.05 -0.18 0.00 -0.60 0.00 0.00 56.93 55.33 3kxf s PHE 22 Cb -0.01 -1.88 -0.01 0.00 0.51 0.00 0.00 43.02 41.63 3kxf s PHE 22 CO 0.11 -0.48 0.49 -1.17 0.70 0.00 0.00 175.22 174.87 3kxf s LEU 23 N 0.80 4.34 -0.12 -0.37 2.96 0.93 -0.21 118.68 127.00 3kxf s LEU 23 Ca -0.06 -0.03 -0.07 0.00 -0.22 0.00 0.00 54.13 53.76 3kxf s LEU 23 Cb -0.15 -2.55 -0.04 0.00 0.50 0.00 0.00 46.19 43.95 3kxf s LEU 23 CO 0.00 -0.45 0.12 0.20 -1.32 0.00 0.00 176.35 174.91 3kxf s ASN 24 N 1.74 6.22 -0.11 3.68 0.01 0.12 -1.80 114.94 124.81 3kxf s ASN 24 Ca 0.18 0.40 0.03 0.00 -0.71 0.00 0.00 52.86 52.76 3kxf s ASN 24 Cb -0.16 -2.00 -0.00 0.00 0.41 0.00 0.00 41.25 39.50 3kxf s ASN 24 CO 0.13 0.38 -0.21 0.00 -1.51 0.00 0.00 177.10 175.89 3kxf s TYR 26 N 0.35 3.01 -0.13 0.00 5.04 -0.03 0.09 117.35 125.67 3kxf s TYR 26 Ca -0.17 -1.94 -0.03 0.00 -2.44 0.00 0.00 57.07 52.49 3kxf s TYR 26 Cb -0.17 -1.93 -0.03 0.00 0.35 0.00 0.00 41.96 40.17 3kxf s TYR 26 CO 0.08 -0.84 -0.01 0.14 -1.34 0.00 0.00 175.55 173.58 3kxf s VAL 27 N 1.21 4.16 0.24 3.14 -7.23 -0.30 -2.13 120.40 119.49 3kxf s VAL 27 Ca -0.01 -0.28 -0.14 0.00 -1.81 0.00 0.00 61.98 59.74 3kxf s VAL 27 Cb -0.16 -2.80 0.00 0.00 0.56 0.00 0.00 36.38 33.98 3kxf s VAL 27 CO -0.09 0.53 0.50 -0.94 -0.31 0.00 0.00 175.10 174.79 3kxf s SER 28 N -0.13 -0.12 0.00 4.85 1.04 -1.08 -0.47 113.70 117.80 3kxf s SER 28 Ca 0.04 -0.85 0.00 0.00 0.48 0.00 0.00 55.95 55.61 3kxf s SER 28 Cb -0.13 0.60 0.00 0.00 0.10 0.00 0.00 66.02 66.59 3kxf s SER 28 CO 0.02 -1.15 0.00 0.61 0.98 0.00 0.00 173.24 173.70 3kxf n GLY 29 N -0.38 0.53 3.94 7.32 0.00 -0.67 -0.47 105.19 115.47 3kxf n GLY 29 Ca -0.03 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.73 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 -2.37 3.48 -0.26 1.61 -0.12 -1.18 -4.59 117.98 114.56 3kxf s PHE 30 Ca 0.00 0.27 -0.19 0.00 -0.05 0.00 0.00 56.93 56.96 3kxf s PHE 30 Cb 0.00 -1.80 0.07 0.00 -0.63 0.00 0.00 43.02 40.66 3kxf s PHE 30 CO 0.00 0.37 0.67 -1.58 -0.05 0.00 0.00 175.22 174.63 3kxf s HIS 31 N -1.92 -0.89 0.72 3.49 2.46 -0.41 -0.39 115.29 118.35 3kxf s HIS 31 Ca 0.38 1.94 -0.12 0.00 0.47 0.00 0.00 55.06 57.73 3kxf s HIS 31 Cb -0.11 0.44 0.18 0.00 -0.13 0.00 0.00 32.58 32.97 3kxf s HIS 31 CO 0.30 -0.44 0.67 -0.35 -2.47 0.00 0.00 174.74 172.45 3kxf n PRO 32 N 3.60 -2.15 0.05 2.88 -0.04 -1.26 -1.01 135.00 137.06 3kxf n PRO 32 Ca -0.18 -1.07 0.13 0.00 -0.04 0.00 0.00 63.50 62.35 3kxf n PRO 32 Cb 0.57 -0.97 0.48 0.00 -0.04 0.00 0.00 33.50 33.55 3kxf n PRO 32 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 3kxf n SER 33 N -4.06 0.40 -4.67 3.54 3.41 -1.26 -4.83 113.62 106.14 3kxf n SER 33 Ca 0.09 0.46 -0.43 0.00 -0.26 0.00 0.00 58.87 58.73 3kxf n SER 33 Cb 0.35 -0.53 -0.02 0.00 -0.26 0.00 0.00 64.21 63.75 3kxf n SER 33 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 3kxf s ASP 34 N -3.68 6.99 -0.12 4.04 1.01 -1.26 -5.01 116.67 118.65 3kxf s ASP 34 Ca 0.12 1.77 -0.09 0.00 0.71 0.00 0.00 52.55 55.05 3kxf s ASP 34 Cb 0.16 -2.55 0.03 0.00 1.01 0.00 0.00 42.92 41.58 3kxf s ASP 34 CO 0.58 -0.67 0.30 -0.51 0.21 0.00 0.00 175.17 175.08 3kxf s ILE 35 N 2.82 -0.01 -0.22 0.77 2.07 -1.26 -4.42 121.20 120.95 3kxf s ILE 35 Ca 0.56 0.04 -0.10 0.00 -1.41 0.00 0.00 60.65 59.73 3kxf s ILE 35 Cb -0.23 -0.43 -0.05 0.00 0.13 0.00 0.00 42.46 41.88 3kxf s ILE 35 CO 0.19 0.01 0.14 -1.61 -1.91 0.00 0.00 174.94 171.76 3kxf s GLU 36 N 0.48 4.12 -0.04 3.50 2.02 0.79 -4.97 118.70 124.60 3kxf s GLU 36 Ca -0.03 -0.25 0.00 0.00 0.02 0.00 0.00 54.97 54.72 3kxf s GLU 36 Cb -0.04 -3.46 0.02 0.00 0.10 0.00 0.00 34.13 30.75 3kxf s GLU 36 CO -0.03 0.19 -0.02 0.08 0.02 0.00 0.00 175.26 175.50 3kxf s VAL 37 N 0.68 0.37 0.09 2.63 1.01 -1.26 0.21 120.40 124.13 3kxf s VAL 37 Ca 0.07 -0.00 0.07 0.00 0.00 0.00 0.00 61.98 62.12 3kxf s VAL 37 Cb -0.12 -0.44 -0.03 0.00 0.00 0.00 0.00 36.38 35.79 3kxf s VAL 37 CO 0.01 0.20 -0.18 -1.81 0.00 0.00 0.00 175.10 173.32 3kxf s ASP 38 N 1.10 2.15 -0.12 3.32 1.01 0.18 -4.98 116.67 119.33 3kxf s ASP 38 Ca -0.08 -0.66 -0.02 0.00 0.71 0.00 0.00 52.55 52.49 3kxf s ASP 38 Cb -0.14 -0.10 -0.03 0.00 1.01 0.00 0.00 42.92 43.67 3kxf s ASP 38 CO -0.01 -0.01 -0.05 -0.76 0.21 0.00 0.00 175.17 174.55 3kxf s LEU 39 N -1.86 3.22 -0.11 1.23 1.43 -1.26 0.15 118.68 121.49 3kxf s LEU 39 Ca 0.03 -0.08 0.03 0.00 -1.03 0.00 0.00 54.13 53.08 3kxf s LEU 39 Cb -0.10 -1.75 -0.01 0.00 0.03 0.00 0.00 46.19 44.37 3kxf s LEU 39 CO 0.03 0.25 -0.20 -0.76 0.23 0.00 0.00 176.35 175.90 3kxf s LEU 40 N -0.13 2.31 -0.27 1.79 1.43 0.16 0.39 118.68 124.35 3kxf s LEU 40 Ca 0.02 -0.47 -0.04 0.00 -1.03 0.00 0.00 54.13 52.61 3kxf s LEU 40 Cb -0.13 -1.48 0.02 0.00 0.03 0.00 0.00 46.19 44.63 3kxf s LEU 40 CO 0.03 0.17 0.01 -0.75 0.23 0.00 0.00 176.35 176.03 3kxf s LYS 41 N 0.30 2.98 -1.30 1.70 2.20 0.10 -1.23 119.74 124.51 3kxf s LYS 41 Ca -0.15 -0.90 -0.08 0.00 -0.36 0.00 0.00 55.97 54.48 3kxf s LYS 41 Cb -0.17 -3.17 0.05 0.00 -1.51 0.00 0.00 37.83 33.03 3kxf s LYS 41 CO 0.08 -0.41 0.45 0.09 -0.36 0.00 0.00 175.35 175.20 3kxf n ASN 42 N 4.77 -4.09 0.00 1.43 3.02 0.13 -0.93 115.26 119.58 3kxf n ASN 42 Ca -0.16 -0.31 0.00 0.00 -0.03 0.00 0.00 54.58 54.09 3kxf n ASN 42 Cb 0.48 -3.38 0.00 0.00 -0.61 0.00 0.00 39.78 36.27 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 -1.19 2.45 3.90 7.41 0.00 -1.26 -5.05 105.19 111.46 3kxf n GLY 43 Ca -0.04 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.69 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 -0.67 3.64 0.04 1.61 2.12 -0.11 -5.02 118.70 120.32 3kxf s GLU 44 Ca 0.00 0.16 -0.24 0.00 0.36 0.00 0.00 54.97 55.25 3kxf s GLU 44 Cb 0.00 -2.50 -0.06 0.00 0.26 0.00 0.00 34.13 31.84 3kxf s GLU 44 CO 0.00 0.01 0.73 0.50 -0.54 0.00 0.00 175.26 175.97 3kxf s ARG 45 N -4.05 4.46 -0.39 4.30 3.52 -1.26 0.03 118.95 125.55 3kxf s ARG 45 Ca 0.47 1.01 -0.21 0.00 -0.13 0.00 0.00 55.73 56.86 3kxf s ARG 45 Cb -0.10 -3.35 0.01 0.00 -1.56 0.00 0.00 34.95 29.95 3kxf s ARG 45 CO 0.35 0.32 0.66 0.42 -0.81 0.00 0.00 175.30 176.25 3kxf s ILE 46 N -0.17 4.83 0.45 4.11 1.01 0.16 -4.83 121.20 126.77 3kxf s ILE 46 Ca 0.37 0.46 -0.15 0.00 0.00 0.00 0.00 60.65 61.32 3kxf s ILE 46 Cb -0.20 -4.15 -0.08 0.00 0.01 0.00 0.00 42.46 38.04 3kxf s ILE 46 CO 0.22 -0.45 0.90 -1.61 0.00 0.00 0.00 174.94 174.00 3kxf s GLU 47 N 2.83 3.95 -0.46 2.79 2.02 -1.26 -4.33 118.70 124.24 3kxf s GLU 47 Ca 0.25 0.83 -0.00 0.00 0.02 0.00 0.00 54.97 56.06 3kxf s GLU 47 Cb -0.14 -2.24 0.00 0.00 0.10 0.00 0.00 34.13 31.85 3kxf s GLU 47 CO 0.17 -0.13 0.38 1.63 0.02 0.00 0.00 175.26 177.33 3kxf n LYS 48 N -1.25 -2.53 -3.60 1.61 5.02 -1.26 -5.05 118.16 111.11 3kxf n LYS 48 Ca 0.05 0.32 -0.40 0.00 -2.02 0.00 0.00 58.31 56.26 3kxf n LYS 48 Cb 0.54 -3.78 -0.11 0.00 -0.02 0.00 0.00 35.03 31.66 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 -3.14 4.42 0.89 -0.18 -7.23 -1.26 -4.85 120.40 109.05 3kxf s VAL 49 Ca 0.00 -1.09 -0.11 0.00 -1.81 0.00 0.00 61.98 58.97 3kxf s VAL 49 Cb -0.00 -3.57 0.13 0.00 0.56 0.00 0.00 36.38 33.50 3kxf s VAL 49 CO 0.28 -0.35 1.09 -1.61 -0.31 0.00 0.00 175.10 174.20 3kxf s GLU 50 N 1.50 1.26 0.04 4.82 2.02 -1.13 -4.80 118.70 122.40 3kxf s GLU 50 Ca 0.02 0.99 -0.01 0.00 0.02 0.00 0.00 54.97 56.00 3kxf s GLU 50 Cb -0.21 -1.80 -0.03 0.00 0.10 0.00 0.00 34.13 32.20 3kxf s GLU 50 CO 0.05 -2.29 -0.02 -3.38 0.02 0.00 0.00 175.26 169.64 3kxf s HIS 51 N -2.85 0.37 0.90 1.61 -3.43 -1.26 -2.00 115.29 108.63 3kxf s HIS 51 Ca 0.64 -0.78 -0.10 0.00 -0.80 0.00 0.00 55.06 54.02 3kxf s HIS 51 Cb -0.19 -0.28 0.14 0.00 -1.43 0.00 0.00 32.58 30.82 3kxf s HIS 51 CO 0.58 -0.29 1.13 -1.54 -2.00 0.00 0.00 174.74 172.61 3kxf s SER 52 N -2.18 3.13 0.47 7.38 1.04 0.13 -4.97 113.70 118.70 3kxf s SER 52 Ca -0.05 2.07 -0.22 0.00 0.48 0.00 0.00 55.95 58.24 3kxf s SER 52 Cb -0.01 -2.54 -0.08 0.00 0.10 0.00 0.00 66.02 63.49 3kxf s SER 52 CO -0.05 -2.95 1.09 -1.81 0.98 0.00 0.00 173.24 170.49 3kxf s ASP 53 N -2.82 6.26 0.17 7.02 1.01 -1.26 -4.68 116.67 122.37 3kxf s ASP 53 Ca 0.66 2.10 -0.32 0.00 0.71 0.00 0.00 52.55 55.70 3kxf s ASP 53 Cb -0.22 -2.58 -0.11 0.00 1.01 0.00 0.00 42.92 41.03 3kxf s ASP 53 CO 0.58 -0.84 1.65 -0.22 0.21 0.00 0.00 175.17 176.55 3kxf s LEU 54 N -3.25 4.37 0.26 1.23 2.96 -1.26 -4.89 118.68 118.10 3kxf s LEU 54 Ca 0.65 2.70 -0.15 0.00 -0.22 0.00 0.00 54.13 57.12 3kxf s LEU 54 Cb -0.22 -3.59 0.00 0.00 0.50 0.00 0.00 46.19 42.88 3kxf s LEU 54 CO 0.27 -0.90 0.54 -0.55 -1.32 0.00 0.00 176.35 174.39 3kxf s SER 55 N 1.43 -0.11 0.10 3.68 0.15 -1.25 -5.08 113.70 112.63 3kxf s SER 55 Ca 0.73 -0.87 -0.09 0.00 0.70 0.00 0.00 55.95 56.42 3kxf s SER 55 Cb -0.45 0.62 0.00 0.00 -1.71 0.00 0.00 66.02 64.48 3kxf s SER 55 CO 0.32 -1.20 0.22 0.72 1.20 0.00 0.00 173.24 174.50 3kxf s PHE 56 N -3.96 0.15 0.64 3.44 -0.71 -1.26 -1.66 117.98 114.62 3kxf s PHE 56 Ca 0.20 -0.57 0.02 0.00 -1.04 0.00 0.00 56.93 55.55 3kxf s PHE 56 Cb -0.02 -0.03 0.12 0.00 -1.21 0.00 0.00 43.02 41.88 3kxf s PHE 56 CO 0.09 -0.58 0.88 0.43 -1.34 0.00 0.00 175.22 174.70 3kxf n SER 57 N -0.09 1.46 0.32 1.98 7.64 -0.63 -4.94 113.62 119.36 3kxf n SER 57 Ca -0.14 -2.17 0.20 0.00 1.01 0.00 0.00 58.87 57.77 3kxf n SER 57 Cb 0.63 -0.54 1.05 0.00 -1.01 0.00 0.00 64.21 64.33 3kxf n SER 57 CO 0.00 0.00 0.00 0.11 -3.01 0.00 0.00 175.04 172.14 3kxf h LYS 58 N 0.00 0.00 -0.75 1.43 1.57 -2.03 -0.99 116.57 115.80 3kxf h LYS 58 Ca -0.29 0.00 -0.36 0.00 -1.87 0.00 0.00 60.65 58.12 3kxf h LYS 58 Cb 1.14 0.00 -0.22 0.00 0.08 0.00 0.00 32.23 33.24 3kxf h LYS 58 CO 0.34 0.00 0.37 -0.40 -0.57 0.00 0.00 179.45 179.18 3kxf n ASP 59 N -3.19 3.49 0.00 0.86 5.75 -1.26 -4.95 116.55 117.25 3kxf n ASP 59 Ca -0.02 -3.60 0.00 0.00 -0.01 0.00 0.00 54.79 51.16 3kxf n ASP 59 Cb 0.18 -0.76 0.00 0.00 -1.03 0.00 0.00 41.12 39.51 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 -1.00 0.00 -2.94 2.11 7.02 -0.38 -4.97 117.44 117.28 3kxf n TRP 60 Ca 0.48 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.59 3kxf n TRP 60 Cb 1.43 -0.90 -0.06 0.00 -2.42 0.00 0.00 31.31 29.35 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 -2.43 7.29 0.56 -0.99 1.04 -1.26 -4.77 113.70 113.14 3kxf s SER 61 Ca 0.00 1.65 -0.09 0.00 0.48 0.00 0.00 55.95 57.99 3kxf s SER 61 Cb 0.00 -2.51 -0.04 0.00 0.10 0.00 0.00 66.02 63.57 3kxf s SER 61 CO 0.00 0.06 0.94 -0.36 0.98 0.00 0.00 173.24 174.86 3kxf s PHE 62 N -1.42 3.60 -0.13 5.02 0.08 0.47 -1.60 117.98 124.01 3kxf s PHE 62 Ca 0.43 1.12 -0.10 0.00 0.12 0.00 0.00 56.93 58.50 3kxf s PHE 62 Cb -0.20 -2.57 0.04 0.00 -0.57 0.00 0.00 43.02 39.72 3kxf s PHE 62 CO 0.24 -0.53 0.32 1.52 -0.10 0.00 0.00 175.22 176.68 3kxf s TYR 63 N -3.00 -0.39 0.07 0.36 -0.85 -0.67 -1.66 117.35 111.22 3kxf s TYR 63 Ca 0.52 0.91 0.02 0.00 -0.52 0.00 0.00 57.07 58.00 3kxf s TYR 63 Cb -0.11 0.13 -0.03 0.00 0.38 0.00 0.00 41.96 42.33 3kxf s TYR 63 CO 0.50 -0.21 -0.07 -0.51 -1.52 0.00 0.00 175.55 173.74 3kxf s LEU 64 N 0.57 2.40 -0.12 -3.49 1.43 0.38 -3.75 118.68 116.09 3kxf s LEU 64 Ca -0.03 -0.81 0.03 0.00 -1.03 0.00 0.00 54.13 52.29 3kxf s LEU 64 Cb -0.05 -0.08 0.01 0.00 0.03 0.00 0.00 46.19 46.09 3kxf s LEU 64 CO -0.03 -0.36 -0.22 -0.22 0.23 0.00 0.00 176.35 175.74 3kxf s LEU 65 N -2.40 2.08 -0.13 1.79 2.96 -1.26 -1.16 118.68 120.57 3kxf s LEU 65 Ca 0.02 -0.58 -0.03 0.00 -0.22 0.00 0.00 54.13 53.32 3kxf s LEU 65 Cb -0.01 -1.41 -0.03 0.00 0.50 0.00 0.00 46.19 45.23 3kxf s LEU 65 CO -0.03 0.11 -0.01 -0.31 -1.32 0.00 0.00 176.35 174.79 3kxf s TYR 66 N 0.64 3.09 0.05 5.38 1.51 0.11 0.21 117.35 128.34 3kxf s TYR 66 Ca -0.12 -0.05 -0.08 0.00 -1.01 0.00 0.00 57.07 55.82 3kxf s TYR 66 Cb -0.16 -1.89 -0.00 0.00 -0.11 0.00 0.00 41.96 39.79 3kxf s TYR 66 CO 0.02 0.20 0.15 1.52 -1.11 0.00 0.00 175.55 176.33 3kxf s TYR 67 N -0.16 0.15 -0.00 2.71 1.13 -0.85 0.78 117.35 121.10 3kxf s TYR 67 Ca 0.04 -0.47 -0.13 0.00 -1.41 0.00 0.00 57.07 55.10 3kxf s TYR 67 Cb -0.13 -0.09 0.02 0.00 -1.10 0.00 0.00 41.96 40.66 3kxf s TYR 67 CO 0.02 -0.43 0.27 -0.08 -2.51 0.00 0.00 175.55 172.82 3kxf s THR 68 N -2.97 0.07 0.48 -3.49 -1.32 -0.75 -2.84 115.64 104.81 3kxf s THR 68 Ca -0.02 -0.56 -0.20 0.00 -1.21 0.00 0.00 61.69 59.70 3kxf s THR 68 Cb 0.01 -0.63 -0.09 0.00 -1.51 0.00 0.00 72.50 70.28 3kxf s THR 68 CO -0.06 -0.31 1.03 -1.61 -2.21 0.00 0.00 174.62 171.47 3kxf s GLU 69 N -1.52 3.84 -0.19 7.08 2.02 -1.26 -0.05 118.70 128.62 3kxf s GLU 69 Ca -0.13 1.36 -0.30 0.00 0.02 0.00 0.00 54.97 55.92 3kxf s GLU 69 Cb -0.05 -2.12 0.14 0.00 0.10 0.00 0.00 34.13 32.20 3kxf s GLU 69 CO 0.03 -0.39 1.11 -0.59 0.02 0.00 0.00 175.26 175.43 3kxf s PHE 70 N -1.97 -0.26 -0.38 1.61 -0.71 0.12 -4.81 117.98 111.59 3kxf s PHE 70 Ca 0.66 0.40 -0.06 0.00 -1.04 0.00 0.00 56.93 56.89 3kxf s PHE 70 Cb -0.16 0.47 0.07 0.00 -1.21 0.00 0.00 43.02 42.19 3kxf s PHE 70 CO 0.20 -0.26 0.18 0.99 -1.34 0.00 0.00 175.22 174.99 3kxf s THR 71 N -1.33 3.80 0.22 -4.49 2.01 -1.26 -0.94 115.64 113.64 3kxf s THR 71 Ca 0.03 -1.44 -0.30 0.00 0.31 0.00 0.00 61.69 60.29 3kxf s THR 71 Cb -0.01 -3.31 -0.09 0.00 0.01 0.00 0.00 72.50 69.11 3kxf s THR 71 CO -0.02 -0.41 1.20 -2.16 -0.69 0.00 0.00 174.62 172.54 3kxf s PRO 72 N 1.35 4.50 0.43 4.92 0.04 -1.26 -4.83 135.00 140.16 3kxf s PRO 72 Ca 0.02 1.91 0.06 0.00 0.04 0.00 0.00 61.00 63.02 3kxf s PRO 72 Cb -0.22 -3.21 -0.06 0.00 0.04 0.00 0.00 34.50 31.05 3kxf s PRO 72 CO 0.01 -0.05 0.02 0.95 0.04 0.00 0.00 177.00 177.96 3kxf s THR 73 N -0.34 1.81 0.13 1.26 -4.23 -1.26 -0.70 115.64 112.31 3kxf s THR 73 Ca 0.51 -1.99 -0.16 0.00 -1.18 0.00 0.00 61.69 58.88 3kxf s THR 73 Cb -0.33 -2.80 -0.01 0.00 1.34 0.00 0.00 72.50 70.69 3kxf s THR 73 CO 0.39 0.00 1.63 -0.08 -0.54 0.00 0.00 174.62 176.02 3kxf h GLU 74 N 1.65 0.62 -0.58 3.99 4.81 -1.98 -3.14 114.58 119.95 3kxf h GLU 74 Ca -0.44 -0.15 -0.10 0.00 -0.13 0.00 0.00 59.36 58.55 3kxf h GLU 74 Cb 1.26 -0.08 -0.02 0.00 0.63 0.00 0.00 28.75 30.53 3kxf h GLU 74 CO 0.79 0.65 -0.01 0.87 -0.73 0.00 0.00 179.01 180.57 3kxf h LYS 75 N 0.49 1.03 -6.53 1.92 1.57 -2.03 -3.46 116.57 109.56 3kxf h LYS 75 Ca 0.12 -0.33 -0.53 0.00 -1.87 0.00 0.00 60.65 58.05 3kxf h LYS 75 Cb 0.30 -0.09 0.02 0.00 0.08 0.00 0.00 32.23 32.53 3kxf h LYS 75 CO 0.00 1.01 0.69 -0.51 -0.57 0.00 0.00 179.45 180.08 3kxf s ASP 76 N -6.60 6.88 -0.02 0.86 1.01 -1.19 -5.04 116.67 112.58 3kxf s ASP 76 Ca -0.11 2.25 0.03 0.00 0.71 0.00 0.00 52.55 55.43 3kxf s ASP 76 Cb 0.14 -2.58 -0.03 0.00 1.01 0.00 0.00 42.92 41.45 3kxf s ASP 76 CO 0.85 -0.62 -0.08 -1.61 0.21 0.00 0.00 175.17 173.93 3kxf s GLU 77 N 1.14 2.58 0.16 8.23 2.02 -1.26 -4.79 118.70 126.77 3kxf s GLU 77 Ca 0.63 -0.68 0.06 0.00 0.02 0.00 0.00 54.97 55.00 3kxf s GLU 77 Cb -0.35 -2.50 -0.04 0.00 0.10 0.00 0.00 34.13 31.33 3kxf s GLU 77 CO 0.30 0.62 -0.13 0.71 0.02 0.00 0.00 175.26 176.78 3kxf s TYR 78 N -0.92 1.47 0.03 1.61 2.02 -1.26 0.18 117.35 120.49 3kxf s TYR 78 Ca 0.15 -0.62 -0.22 0.00 -0.37 0.00 0.00 57.07 56.01 3kxf s TYR 78 Cb -0.11 -0.73 0.05 0.00 -0.40 0.00 0.00 41.96 40.77 3kxf s TYR 78 CO 0.05 0.20 0.50 0.00 -1.57 0.00 0.00 175.55 174.73 3kxf s ALA 79 N -2.78 -1.26 -0.20 3.71 0.00 -0.36 -1.41 121.76 119.46 3kxf s ALA 79 Ca 0.16 0.58 -0.09 0.00 0.00 0.00 0.00 51.96 52.61 3kxf s ALA 79 Cb -0.01 0.32 -0.05 0.00 0.00 0.00 0.00 23.12 23.38 3kxf s ALA 79 CO 0.04 -0.47 0.11 0.00 0.00 0.00 0.00 175.76 175.44 3kxf s ARG 81 N 0.49 3.35 0.08 0.00 3.52 0.12 -2.04 118.95 124.47 3kxf s ARG 81 Ca 0.06 -0.64 0.08 0.00 -0.13 0.00 0.00 55.73 55.10 3kxf s ARG 81 Cb -0.12 -3.00 -0.04 0.00 -1.56 0.00 0.00 34.95 30.24 3kxf s ARG 81 CO -0.00 -0.21 -0.19 0.08 -0.81 0.00 0.00 175.30 174.17 3kxf s VAL 82 N 1.47 2.76 -0.05 7.11 1.01 -0.34 0.49 120.40 132.85 3kxf s VAL 82 Ca 0.06 -1.36 -0.02 0.00 0.00 0.00 0.00 61.98 60.65 3kxf s VAL 82 Cb -0.14 -2.20 0.04 0.00 0.00 0.00 0.00 36.38 34.07 3kxf s VAL 82 CO -0.04 0.23 0.10 0.21 0.00 0.00 0.00 175.10 175.59 3kxf s ASN 83 N -1.76 0.90 0.12 3.32 2.47 0.13 -0.48 114.94 119.64 3kxf s ASN 83 Ca 0.16 0.17 0.04 0.00 0.42 0.00 0.00 52.86 53.65 3kxf s ASN 83 Cb -0.10 0.02 -0.04 0.00 -1.45 0.00 0.00 41.25 39.67 3kxf s ASN 83 CO 0.07 -0.24 -0.11 -2.28 -3.72 0.00 0.00 177.10 170.82 3kxf s HIS 84 N 2.11 1.20 0.63 0.43 5.65 -1.26 -0.15 115.29 123.91 3kxf s HIS 84 Ca 0.03 -0.65 0.36 0.00 0.25 0.00 0.00 55.06 55.04 3kxf s HIS 84 Cb -0.12 -0.63 2.02 0.00 -1.18 0.00 0.00 32.58 32.67 3kxf s HIS 84 CO -0.04 0.06 2.23 -0.24 -0.65 0.00 0.00 174.74 176.09 3kxf h VAL 85 N 3.35 0.22 -0.39 0.89 3.04 -1.95 0.31 116.25 121.72 3kxf h VAL 85 Ca -0.38 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.31 3kxf h VAL 85 Cb 1.19 0.92 0.00 0.00 -2.01 0.00 0.00 31.29 31.39 3kxf h VAL 85 CO 0.55 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.46 3kxf n THR 86 N -3.38 0.52 -4.91 3.17 -2.24 -1.26 -4.87 114.28 101.31 3kxf n THR 86 Ca -0.02 -0.58 -0.33 0.00 -2.27 0.00 0.00 64.05 60.85 3kxf n THR 86 Cb 0.17 0.42 -0.15 0.00 -2.10 0.00 0.00 70.33 68.67 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 -1.20 2.57 0.33 3.22 1.43 0.11 -5.00 118.68 120.14 3kxf s LEU 87 Ca 0.33 -0.35 0.21 0.00 -1.03 0.00 0.00 54.13 53.28 3kxf s LEU 87 Cb 0.18 -1.55 0.17 0.00 0.03 0.00 0.00 46.19 45.02 3kxf s LEU 87 CO 0.24 0.21 1.40 0.77 0.23 0.00 0.00 176.35 179.20 3kxf h SER 88 N 6.38 0.00 -4.40 2.29 4.64 -1.89 -3.43 113.55 117.13 3kxf h SER 88 Ca -0.29 0.00 -0.26 0.00 -0.47 0.00 0.00 61.79 60.77 3kxf h SER 88 Cb 1.20 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 63.14 3kxf h SER 88 CO 0.53 0.15 -0.70 -1.10 -0.87 0.00 0.00 176.83 174.84 3kxf s GLN 89 N -3.16 0.90 0.55 4.77 -1.52 -1.26 -5.14 119.66 114.81 3kxf s GLN 89 Ca 0.04 -1.37 -0.21 0.00 -1.95 0.00 0.00 55.36 51.88 3kxf s GLN 89 Cb 0.07 -0.34 -0.05 0.00 -0.22 0.00 0.00 33.01 32.47 3kxf s GLN 89 CO 0.72 0.01 1.27 -2.14 -0.25 0.00 0.00 175.29 174.90 3kxf s PRO 90 N -3.79 3.15 -0.06 2.91 0.02 -1.26 -4.84 135.00 131.15 3kxf s PRO 90 Ca 0.13 2.01 -0.06 0.00 0.02 0.00 0.00 61.00 63.10 3kxf s PRO 90 Cb 0.04 -2.15 -0.04 0.00 0.02 0.00 0.00 34.50 32.37 3kxf s PRO 90 CO -0.03 -1.11 0.20 0.21 -0.33 0.00 0.00 177.00 175.94 3kxf s LYS 91 N -3.04 3.50 -0.53 5.54 2.20 0.37 -4.96 119.74 122.83 3kxf s LYS 91 Ca 0.73 -0.13 0.04 0.00 -0.36 0.00 0.00 55.97 56.25 3kxf s LYS 91 Cb -0.35 -3.14 0.16 0.00 -1.51 0.00 0.00 37.83 32.99 3kxf s LYS 91 CO 0.40 0.72 0.38 0.42 -0.36 0.00 0.00 175.35 176.91 3kxf s ILE 92 N -1.17 1.49 -0.14 5.43 1.01 -1.26 -1.20 121.20 125.37 3kxf s ILE 92 Ca 0.21 -3.25 -0.29 0.00 0.00 0.00 0.00 60.65 57.32 3kxf s ILE 92 Cb -0.13 -2.00 -0.01 0.00 0.01 0.00 0.00 42.46 40.33 3kxf s ILE 92 CO 0.11 -1.09 1.09 -0.69 0.00 0.00 0.00 174.94 174.36 3kxf s VAL 93 N -0.46 4.57 0.32 2.92 1.01 -0.87 -4.94 120.40 122.94 3kxf s VAL 93 Ca 0.27 1.87 -0.26 0.00 0.00 0.00 0.00 61.98 63.86 3kxf s VAL 93 Cb -0.04 -4.20 -0.10 0.00 0.00 0.00 0.00 36.38 32.04 3kxf s VAL 93 CO -0.15 -0.07 0.96 -0.54 0.00 0.00 0.00 175.10 175.30 3kxf s LYS 94 N 2.59 4.58 -0.43 2.72 1.02 -1.26 -1.40 119.74 127.56 3kxf s LYS 94 Ca 0.50 1.38 -0.27 0.00 0.02 0.00 0.00 55.97 57.60 3kxf s LYS 94 Cb -0.19 -2.85 0.02 0.00 -0.52 0.00 0.00 37.83 34.30 3kxf s LYS 94 CO 0.15 0.27 0.98 -0.46 -0.92 0.00 0.00 175.35 175.37 3kxf s TRP 95 N -1.55 2.96 -0.22 3.18 -0.00 -0.50 -4.92 118.94 117.89 3kxf s TRP 95 Ca 0.50 0.63 -0.09 0.00 -0.00 0.00 0.00 56.10 57.13 3kxf s TRP 95 Cb -0.20 -3.96 -0.05 0.00 -0.00 0.00 0.00 33.47 29.26 3kxf s TRP 95 CO 0.26 -1.03 0.12 0.34 -0.00 0.00 0.00 176.95 176.63 3kxf s ASP 96 N 2.15 5.89 0.00 5.86 2.15 -1.26 -4.76 116.67 126.70 3kxf s ASP 96 Ca 0.40 0.09 0.19 0.00 0.43 0.00 0.00 52.55 53.66 3kxf s ASP 96 Cb -0.10 -2.04 0.91 0.00 -0.30 0.00 0.00 42.92 41.38 3kxf s ASP 96 CO 0.25 0.10 1.57 -2.11 -0.17 0.00 0.00 175.17 174.81 3kxf n ARG 97 N 4.02 0.21 0.02 4.34 1.85 -1.26 -1.73 116.66 124.11 3kxf n ARG 97 Ca -0.16 0.13 0.11 0.00 -1.00 0.00 0.00 57.85 56.93 3kxf n ARG 97 Cb 0.52 -1.50 0.05 0.00 -1.05 0.00 0.00 32.46 30.48 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 -1.33 0.64 -0.61 2.89 8.00 -1.26 -4.84 116.55 120.04 3kxf n ASP 98 Ca 0.08 -0.30 0.08 0.00 0.71 0.00 0.00 54.79 55.36 3kxf n ASP 98 Cb 0.16 0.69 0.06 0.00 -0.02 0.00 0.00 41.12 42.02 3kxf n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04