#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 0.57 0.18 0.38 -0.21 -1.26 -4.61 119.66 114.71 3kxf s GLN 2 Ca 0.00 -1.37 -0.23 0.00 0.02 0.00 0.00 55.36 53.78 3kxf s GLN 2 Cb 0.00 -1.28 -0.08 0.00 1.00 0.00 0.00 33.01 32.65 3kxf s GLN 2 CO 0.00 -1.22 0.75 1.03 -2.12 0.00 0.00 175.29 173.72 3kxf s ARG 3 N 1.01 4.45 -0.00 2.91 0.52 -0.49 -4.90 118.95 122.44 3kxf s ARG 3 Ca 0.19 1.04 -0.21 0.00 -0.52 0.00 0.00 55.73 56.24 3kxf s ARG 3 Cb -0.20 -3.14 -0.05 0.00 0.52 0.00 0.00 34.95 32.08 3kxf s ARG 3 CO -0.01 0.52 0.60 -0.08 0.02 0.00 0.00 175.30 176.35 3kxf s THR 4 N -1.26 4.90 0.10 0.02 -1.32 -1.26 -1.85 115.64 114.96 3kxf s THR 4 Ca 0.38 1.26 -0.31 0.00 -1.21 0.00 0.00 61.69 61.80 3kxf s THR 4 Cb -0.21 -3.94 -0.09 0.00 -1.51 0.00 0.00 72.50 66.75 3kxf s THR 4 CO 0.24 0.42 1.70 -2.16 -2.21 0.00 0.00 174.62 172.60 3kxf s PRO 5 N -0.18 4.18 -0.14 7.08 0.04 -1.26 -4.40 135.00 140.32 3kxf s PRO 5 Ca 0.31 2.42 -0.25 0.00 0.04 0.00 0.00 61.00 63.52 3kxf s PRO 5 Cb -0.18 -3.55 -0.02 0.00 0.04 0.00 0.00 34.50 30.79 3kxf s PRO 5 CO 0.17 -0.76 0.82 0.15 0.04 0.00 0.00 177.00 177.43 3kxf s LYS 6 N 2.51 4.34 -0.15 4.56 1.02 0.40 -4.90 119.74 127.53 3kxf s LYS 6 Ca 0.76 1.03 -0.03 0.00 0.02 0.00 0.00 55.97 57.74 3kxf s LYS 6 Cb -0.42 -3.54 -0.03 0.00 -0.52 0.00 0.00 37.83 33.32 3kxf s LYS 6 CO 0.33 -0.24 -0.03 0.42 -0.92 0.00 0.00 175.35 174.91 3kxf s ILE 7 N 1.84 3.95 -0.11 2.17 1.01 -1.26 -1.45 121.20 127.35 3kxf s ILE 7 Ca 0.39 -0.34 -0.00 0.00 0.00 0.00 0.00 60.65 60.70 3kxf s ILE 7 Cb -0.17 -2.72 0.02 0.00 0.01 0.00 0.00 42.46 39.60 3kxf s ILE 7 CO 0.15 0.50 -0.08 -1.10 0.00 0.00 0.00 174.94 174.41 3kxf s GLN 8 N 0.22 1.53 -0.30 2.79 -0.21 -1.02 -5.01 119.66 117.65 3kxf s GLN 8 Ca -0.02 -0.26 0.00 0.00 0.02 0.00 0.00 55.36 55.10 3kxf s GLN 8 Cb -0.14 -1.57 0.07 0.00 1.00 0.00 0.00 33.01 32.37 3kxf s GLN 8 CO 0.03 -0.25 -0.01 0.08 -2.12 0.00 0.00 175.29 173.02 3kxf s VAL 9 N 1.63 2.66 0.06 1.09 1.01 -1.26 -0.54 120.40 125.05 3kxf s VAL 9 Ca 0.03 -1.65 0.01 0.00 0.00 0.00 0.00 61.98 60.37 3kxf s VAL 9 Cb -0.13 -2.62 -0.00 0.00 0.00 0.00 0.00 36.38 33.63 3kxf s VAL 9 CO -0.07 -0.20 0.06 0.00 0.00 0.00 0.00 175.10 174.89 3kxf n TYR 10 N 4.51 -0.27 -4.50 5.22 4.11 -0.36 -4.40 117.16 121.47 3kxf n TYR 10 Ca -0.10 -0.46 -0.24 0.00 -0.00 0.00 0.00 57.90 57.10 3kxf n TYR 10 Cb 0.43 0.06 -0.11 0.00 -0.00 0.00 0.00 39.34 39.72 3kxf n TYR 10 CO 0.00 0.00 0.00 -1.54 -0.00 0.00 0.00 176.86 175.32 3kxf s SER 11 N -1.39 2.93 0.00 9.48 1.04 -1.26 -0.36 113.70 124.14 3kxf s SER 11 Ca 0.06 -1.35 0.00 0.00 0.48 0.00 0.00 55.95 55.15 3kxf s SER 11 Cb 0.00 -0.20 0.00 0.00 0.10 0.00 0.00 66.02 65.92 3kxf s SER 11 CO 0.05 -0.52 0.57 -1.14 0.98 0.00 0.00 173.24 173.18 3kxf n ARG 12 N -0.77 0.00 -2.74 4.02 0.63 -1.04 -4.78 116.66 111.98 3kxf n ARG 12 Ca -0.04 0.42 -0.31 0.00 -0.92 0.00 0.00 57.85 57.00 3kxf n ARG 12 Cb 0.66 -1.23 -0.03 0.00 0.45 0.00 0.00 32.46 32.31 3kxf n ARG 12 CO 0.00 0.00 0.00 -1.01 -2.51 0.00 0.00 177.63 174.11 3kxf s HIS 13 N -1.99 3.46 0.09 -0.14 3.76 -1.26 -5.01 115.29 114.19 3kxf s HIS 13 Ca 0.00 1.18 -0.34 0.00 -0.15 0.00 0.00 55.06 55.75 3kxf s HIS 13 Cb 0.00 -2.55 -0.14 0.00 1.11 0.00 0.00 32.58 31.00 3kxf s HIS 13 CO 0.00 -0.17 1.61 -0.35 -0.85 0.00 0.00 174.74 174.98 3kxf n PRO 14 N -1.31 2.00 -1.68 8.40 -0.04 -1.26 -4.83 135.00 136.29 3kxf n PRO 14 Ca 0.04 0.72 -0.47 0.00 -0.04 0.00 0.00 63.50 63.75 3kxf n PRO 14 Cb 0.54 -2.49 -0.04 0.00 -0.04 0.00 0.00 33.50 31.46 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 4.00 1.05 -3.89 0.55 0.00 -1.26 -4.98 120.51 115.98 3kxf n ALA 15 Ca 0.19 0.31 -0.27 0.00 0.00 0.00 0.00 53.44 53.67 3kxf n ALA 15 Cb 0.27 -2.48 -0.17 0.00 0.00 0.00 0.00 19.45 17.07 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 3.41 1.43 0.39 0.00 2.12 -1.26 -5.13 118.70 119.66 3kxf s GLU 16 Ca 0.89 -0.35 -0.27 0.00 0.36 0.00 0.00 54.97 55.61 3kxf s GLU 16 Cb -0.67 -1.74 -0.11 0.00 0.26 0.00 0.00 34.13 31.87 3kxf s GLU 16 CO 0.48 -0.34 1.35 0.09 -0.54 0.00 0.00 175.26 176.29 3kxf n ASN 17 N 4.93 3.01 0.00 -1.70 3.02 -1.26 -2.64 115.26 120.61 3kxf n ASN 17 Ca -0.12 1.17 0.00 0.00 -0.03 0.00 0.00 54.58 55.60 3kxf n ASN 17 Cb 0.49 -1.54 0.00 0.00 -0.61 0.00 0.00 39.78 38.12 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 0.68 3.13 2.68 7.41 0.00 0.29 -5.01 105.19 114.36 3kxf n GLY 18 Ca 0.04 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.86 3kxf n GLY 18 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3kxf n LYS 19 N -2.00 -1.08 -4.10 1.61 4.76 -1.08 -4.89 118.16 111.37 3kxf n LYS 19 Ca 0.00 -1.42 -0.34 0.00 -2.87 0.00 0.00 58.31 53.68 3kxf n LYS 19 Cb 0.00 -0.98 -0.10 0.00 -1.84 0.00 0.00 35.03 32.11 3kxf n LYS 19 CO 0.00 0.00 0.00 0.45 -1.37 0.00 0.00 177.40 176.48 3kxf s SER 20 N -4.32 5.50 0.19 4.39 0.15 -1.26 -4.14 113.70 114.20 3kxf s SER 20 Ca 0.53 0.07 -0.12 0.00 0.70 0.00 0.00 55.95 57.13 3kxf s SER 20 Cb -0.02 -1.89 0.00 0.00 -1.71 0.00 0.00 66.02 62.40 3kxf s SER 20 CO 0.37 0.21 0.38 0.21 1.20 0.00 0.00 173.24 175.61 3kxf s ASN 21 N 0.17 -0.06 -0.01 5.45 3.84 -1.14 -5.02 114.94 118.18 3kxf s ASN 21 Ca 0.03 -0.79 -0.01 0.00 0.21 0.00 0.00 52.86 52.30 3kxf s ASN 21 Cb -0.12 0.50 -0.04 0.00 -0.55 0.00 0.00 41.25 41.04 3kxf s ASN 21 CO 0.01 -0.98 0.11 -0.36 -2.79 0.00 0.00 177.10 173.09 3kxf s PHE 22 N -3.96 3.37 -0.16 0.43 0.40 -1.26 -1.74 117.98 115.06 3kxf s PHE 22 Ca 0.17 0.26 -0.08 0.00 -0.60 0.00 0.00 56.93 56.67 3kxf s PHE 22 Cb 0.02 -1.77 -0.05 0.00 0.51 0.00 0.00 43.02 41.73 3kxf s PHE 22 CO 0.01 0.58 0.13 -1.17 0.70 0.00 0.00 175.22 175.48 3kxf s LEU 23 N -1.76 4.26 -0.13 -0.37 2.96 0.31 -2.49 118.68 121.46 3kxf s LEU 23 Ca 0.24 0.33 0.02 0.00 -0.22 0.00 0.00 54.13 54.50 3kxf s LEU 23 Cb -0.12 -2.07 0.00 0.00 0.50 0.00 0.00 46.19 44.50 3kxf s LEU 23 CO 0.15 0.28 -0.20 0.20 -1.32 0.00 0.00 176.35 175.46 3kxf s ASN 24 N -0.26 3.28 -0.25 3.68 -0.87 0.51 -1.88 114.94 119.15 3kxf s ASN 24 Ca 0.11 -0.55 0.03 0.00 -1.57 0.00 0.00 52.86 50.88 3kxf s ASN 24 Cb -0.11 -1.47 0.06 0.00 -0.02 0.00 0.00 41.25 39.70 3kxf s ASN 24 CO 0.01 0.11 -0.12 0.00 -2.57 0.00 0.00 177.10 174.53 3kxf s TYR 26 N 1.15 3.49 -0.02 0.00 5.04 0.30 -1.87 117.35 125.44 3kxf s TYR 26 Ca -0.07 -2.16 -0.27 0.00 -2.44 0.00 0.00 57.07 52.13 3kxf s TYR 26 Cb -0.19 -3.47 -0.03 0.00 0.35 0.00 0.00 41.96 38.62 3kxf s TYR 26 CO -0.06 -0.95 0.85 0.14 -1.34 0.00 0.00 175.55 174.19 3kxf s VAL 27 N 0.70 4.93 0.02 3.14 -7.23 -0.95 -2.43 120.40 118.59 3kxf s VAL 27 Ca 0.11 1.77 -0.13 0.00 -1.81 0.00 0.00 61.98 61.92 3kxf s VAL 27 Cb -0.21 -4.19 0.02 0.00 0.56 0.00 0.00 36.38 32.56 3kxf s VAL 27 CO -0.03 0.21 0.27 -0.94 -0.31 0.00 0.00 175.10 174.30 3kxf s SER 28 N 0.85 -0.11 -0.30 4.85 1.04 -0.53 -0.70 113.70 118.80 3kxf s SER 28 Ca 0.45 -0.12 -0.01 0.00 0.48 0.00 0.00 55.95 56.75 3kxf s SER 28 Cb -0.20 0.31 0.00 0.00 0.10 0.00 0.00 66.02 66.24 3kxf s SER 28 CO 0.23 -0.52 0.15 0.61 0.98 0.00 0.00 173.24 174.70 3kxf n GLY 29 N 0.95 0.50 3.39 7.32 0.00 0.64 -0.45 105.19 117.54 3kxf n GLY 29 Ca -0.20 -0.57 -0.32 0.00 0.00 0.00 0.00 46.02 44.92 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 -2.76 2.60 -0.02 1.61 -0.12 -1.18 -4.16 117.98 113.94 3kxf s PHE 30 Ca 0.08 -0.39 0.02 0.00 -0.05 0.00 0.00 56.93 56.58 3kxf s PHE 30 Cb -0.03 -1.63 0.01 0.00 -0.63 0.00 0.00 43.02 40.73 3kxf s PHE 30 CO 0.09 0.01 -0.05 -1.58 -0.05 0.00 0.00 175.22 173.65 3kxf s HIS 31 N -0.45 0.59 0.24 3.49 2.46 -0.77 -2.02 115.29 118.82 3kxf s HIS 31 Ca 0.05 -0.12 -0.04 0.00 0.47 0.00 0.00 55.06 55.42 3kxf s HIS 31 Cb -0.12 -0.45 0.06 0.00 -0.13 0.00 0.00 32.58 31.93 3kxf s HIS 31 CO 0.02 -0.08 0.31 -2.30 -2.47 0.00 0.00 174.74 170.22 3kxf n PRO 32 N 3.39 -0.43 0.22 2.88 -0.02 -1.26 -1.39 135.00 138.40 3kxf n PRO 32 Ca -0.18 -0.48 0.11 0.00 -2.02 0.00 0.00 63.50 60.93 3kxf n PRO 32 Cb 0.55 -0.33 0.34 0.00 -0.02 0.00 0.00 33.50 34.04 3kxf n PRO 32 CO 0.00 0.00 0.00 0.66 1.98 0.00 0.00 175.50 178.14 3kxf h SER 33 N -0.51 0.00 -2.65 2.55 4.64 -1.99 -3.45 113.55 112.14 3kxf h SER 33 Ca -0.10 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.68 3kxf h SER 33 Cb 0.28 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 62.39 3kxf h SER 33 CO 0.07 0.14 1.03 -1.81 -0.87 0.00 0.00 176.83 175.39 3kxf s ASP 34 N -6.12 6.60 -0.26 4.97 1.01 -1.26 -4.97 116.67 116.63 3kxf s ASP 34 Ca 0.04 2.47 -0.17 0.00 0.71 0.00 0.00 52.55 55.59 3kxf s ASP 34 Cb 0.08 -2.56 0.07 0.00 1.01 0.00 0.00 42.92 41.52 3kxf s ASP 34 CO 0.64 -0.90 0.66 -0.51 0.21 0.00 0.00 175.17 175.27 3kxf s ILE 35 N 2.95 -0.00 -0.23 0.77 2.07 -1.26 -4.39 121.20 121.11 3kxf s ILE 35 Ca 0.75 0.01 -0.14 0.00 -1.41 0.00 0.00 60.65 59.86 3kxf s ILE 35 Cb -0.39 -0.95 -0.04 0.00 0.13 0.00 0.00 42.46 41.21 3kxf s ILE 35 CO 0.33 0.00 0.30 -1.61 -1.91 0.00 0.00 174.94 172.05 3kxf s GLU 36 N 1.27 4.11 -0.08 3.50 2.02 0.13 -4.97 118.70 124.68 3kxf s GLU 36 Ca -0.07 -0.01 0.00 0.00 0.02 0.00 0.00 54.97 54.91 3kxf s GLU 36 Cb -0.05 -3.56 0.02 0.00 0.10 0.00 0.00 34.13 30.64 3kxf s GLU 36 CO -0.14 -0.04 -0.07 0.08 0.02 0.00 0.00 175.26 175.12 3kxf s VAL 37 N 1.32 0.84 0.00 2.63 1.01 -1.26 0.92 120.40 125.87 3kxf s VAL 37 Ca 0.14 -0.23 0.05 0.00 0.00 0.00 0.00 61.98 61.94 3kxf s VAL 37 Cb -0.14 -0.86 -0.01 0.00 0.00 0.00 0.00 36.38 35.37 3kxf s VAL 37 CO 0.07 0.32 -0.15 -1.81 0.00 0.00 0.00 175.10 173.53 3kxf s ASP 38 N 1.35 1.74 -0.10 3.32 1.11 0.22 -4.97 116.67 119.34 3kxf s ASP 38 Ca -0.03 -0.31 -0.04 0.00 0.18 0.00 0.00 52.55 52.35 3kxf s ASP 38 Cb -0.14 -0.18 -0.04 0.00 1.07 0.00 0.00 42.92 43.64 3kxf s ASP 38 CO -0.03 0.15 0.07 -0.76 1.18 0.00 0.00 175.17 175.78 3kxf s LEU 39 N -0.53 3.97 -0.02 1.23 1.43 -1.26 0.14 118.68 123.63 3kxf s LEU 39 Ca 0.05 0.30 0.05 0.00 -1.03 0.00 0.00 54.13 53.50 3kxf s LEU 39 Cb -0.06 -1.95 -0.01 0.00 0.03 0.00 0.00 46.19 44.19 3kxf s LEU 39 CO -0.00 0.39 -0.18 -0.76 0.23 0.00 0.00 176.35 176.03 3kxf s LEU 40 N -0.99 1.99 -0.44 1.79 1.43 -0.42 -1.83 118.68 120.22 3kxf s LEU 40 Ca 0.14 -0.33 -0.09 0.00 -1.03 0.00 0.00 54.13 52.82 3kxf s LEU 40 Cb -0.12 -0.94 0.09 0.00 0.03 0.00 0.00 46.19 45.26 3kxf s LEU 40 CO 0.04 0.20 0.29 -0.75 0.23 0.00 0.00 176.35 176.35 3kxf s LYS 41 N -0.27 2.57 -1.42 1.70 2.20 0.61 -2.87 119.74 122.26 3kxf s LYS 41 Ca 0.03 -1.55 -0.05 0.00 -0.36 0.00 0.00 55.97 54.04 3kxf s LYS 41 Cb -0.08 -3.83 0.03 0.00 -1.51 0.00 0.00 37.83 32.44 3kxf s LYS 41 CO 0.00 -1.03 0.73 0.09 -0.36 0.00 0.00 175.35 174.79 3kxf n ASN 42 N 4.92 -2.19 0.00 1.43 3.02 -0.93 -2.49 115.26 119.03 3kxf n ASN 42 Ca -0.09 -0.85 0.00 0.00 -0.03 0.00 0.00 54.58 53.60 3kxf n ASN 42 Cb 0.42 -3.74 0.00 0.00 -0.61 0.00 0.00 39.78 35.85 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 -1.68 2.95 3.79 7.41 0.00 -1.26 -5.04 105.19 111.36 3kxf n GLY 43 Ca -0.18 -0.78 -0.34 0.00 0.00 0.00 0.00 46.02 44.72 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 0.00 3.51 -0.25 1.61 2.12 -1.04 -4.95 118.70 119.70 3kxf s GLU 44 Ca 0.00 1.42 -0.27 0.00 0.36 0.00 0.00 54.97 56.48 3kxf s GLU 44 Cb 0.00 -2.05 0.01 0.00 0.26 0.00 0.00 34.13 32.35 3kxf s GLU 44 CO 0.00 -0.69 0.95 0.50 -0.54 0.00 0.00 175.26 175.49 3kxf s ARG 45 N -3.44 4.19 -0.16 4.30 3.52 -1.26 -0.29 118.95 125.80 3kxf s ARG 45 Ca 0.68 1.12 -0.29 0.00 -0.13 0.00 0.00 55.73 57.11 3kxf s ARG 45 Cb -0.19 -3.66 -0.03 0.00 -1.56 0.00 0.00 34.95 29.51 3kxf s ARG 45 CO 0.26 -0.63 1.53 0.42 -0.81 0.00 0.00 175.30 176.08 3kxf s ILE 46 N 3.11 3.81 0.51 4.11 1.01 -0.76 -4.88 121.20 128.12 3kxf s ILE 46 Ca 0.40 0.95 -0.19 0.00 0.00 0.00 0.00 60.65 61.81 3kxf s ILE 46 Cb -0.15 -3.72 -0.07 0.00 0.01 0.00 0.00 42.46 38.53 3kxf s ILE 46 CO 0.08 -0.20 1.05 -1.61 0.00 0.00 0.00 174.94 174.26 3kxf s GLU 47 N 4.21 3.65 -0.55 2.79 2.02 -1.26 -4.32 118.70 125.24 3kxf s GLU 47 Ca 0.68 1.37 -0.14 0.00 0.02 0.00 0.00 54.97 56.89 3kxf s GLU 47 Cb -0.26 -2.07 0.02 0.00 0.10 0.00 0.00 34.13 31.92 3kxf s GLU 47 CO 0.26 -0.56 0.64 1.63 0.02 0.00 0.00 175.26 177.25 3kxf n LYS 48 N -1.21 -1.95 -3.65 1.61 5.02 -1.26 -4.99 118.16 111.73 3kxf n LYS 48 Ca 0.09 1.72 -0.36 0.00 -2.02 0.00 0.00 58.31 57.74 3kxf n LYS 48 Cb 0.52 -4.81 -0.07 0.00 -0.02 0.00 0.00 35.03 30.65 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 -2.57 4.21 0.66 -0.18 -7.23 -1.26 -4.90 120.40 109.13 3kxf s VAL 49 Ca 0.18 -3.63 -0.17 0.00 -1.81 0.00 0.00 61.98 56.55 3kxf s VAL 49 Cb -0.04 -3.64 -0.07 0.00 0.56 0.00 0.00 36.38 33.19 3kxf s VAL 49 CO 0.79 -1.04 0.46 -0.62 -0.31 0.00 0.00 175.10 174.38 3kxf n GLU 50 N 2.63 0.36 -3.97 4.82 1.02 -1.01 -4.51 120.64 119.99 3kxf n GLU 50 Ca 0.18 0.15 -0.08 0.00 -0.02 0.00 0.00 57.16 57.39 3kxf n GLU 50 Cb 0.37 -1.71 -0.09 0.00 -0.02 0.00 0.00 31.44 29.99 3kxf n GLU 50 CO 0.00 0.00 0.00 -3.38 1.18 0.00 0.00 177.13 174.93 3kxf s HIS 51 N -1.84 0.29 1.05 -0.32 -3.43 -1.26 -0.05 115.29 109.73 3kxf s HIS 51 Ca 0.66 -0.70 -0.17 0.00 -0.80 0.00 0.00 55.06 54.05 3kxf s HIS 51 Cb -0.39 -0.20 0.23 0.00 -1.43 0.00 0.00 32.58 30.78 3kxf s HIS 51 CO 0.58 -0.40 1.23 -1.54 -2.00 0.00 0.00 174.74 172.60 3kxf s SER 52 N -2.51 2.34 0.77 7.38 1.04 -0.67 -4.98 113.70 117.07 3kxf s SER 52 Ca 0.01 0.46 -0.11 0.00 0.48 0.00 0.00 55.95 56.79 3kxf s SER 52 Cb 0.03 -0.63 0.07 0.00 0.10 0.00 0.00 66.02 65.58 3kxf s SER 52 CO -0.08 -3.23 1.13 -1.81 0.98 0.00 0.00 173.24 170.24 3kxf s ASP 53 N -4.45 4.71 -0.42 7.02 1.01 -1.26 -4.82 116.67 118.46 3kxf s ASP 53 Ca 0.72 0.76 -0.14 0.00 0.71 0.00 0.00 52.55 54.60 3kxf s ASP 53 Cb -0.07 -1.34 0.04 0.00 1.01 0.00 0.00 42.92 42.56 3kxf s ASP 53 CO 0.54 -1.76 0.31 -0.22 0.21 0.00 0.00 175.17 174.26 3kxf s LEU 54 N -5.47 5.20 0.39 1.23 2.96 -1.26 -4.86 118.68 116.86 3kxf s LEU 54 Ca 0.61 -1.07 0.06 0.00 -0.22 0.00 0.00 54.13 53.50 3kxf s LEU 54 Cb -0.11 -2.14 -0.07 0.00 0.50 0.00 0.00 46.19 44.37 3kxf s LEU 54 CO 0.48 -0.50 0.03 -0.55 -1.32 0.00 0.00 176.35 174.49 3kxf s SER 55 N 1.95 3.39 0.26 3.68 0.15 -1.26 -5.05 113.70 116.81 3kxf s SER 55 Ca 0.04 -1.40 0.11 0.00 0.70 0.00 0.00 55.95 55.40 3kxf s SER 55 Cb -0.21 -0.22 -0.05 0.00 -1.71 0.00 0.00 66.02 63.83 3kxf s SER 55 CO 0.08 -0.54 -0.18 0.72 1.20 0.00 0.00 173.24 174.52 3kxf s PHE 56 N -2.92 2.12 0.34 3.44 -0.71 -1.26 -2.19 117.98 116.80 3kxf s PHE 56 Ca 0.34 -0.40 -0.06 0.00 -1.04 0.00 0.00 56.93 55.77 3kxf s PHE 56 Cb 0.09 -0.93 0.08 0.00 -1.21 0.00 0.00 43.02 41.04 3kxf s PHE 56 CO 0.16 0.61 0.47 0.43 -1.34 0.00 0.00 175.22 175.55 3kxf n SER 57 N -0.53 0.05 0.00 1.98 7.64 0.39 -4.88 113.62 118.27 3kxf n SER 57 Ca -0.06 -1.18 0.03 0.00 1.01 0.00 0.00 58.87 58.68 3kxf n SER 57 Cb 0.60 -0.36 0.17 0.00 -1.01 0.00 0.00 64.21 63.62 3kxf n SER 57 CO 0.00 0.00 0.00 0.29 -3.01 0.00 0.00 175.04 172.32 3kxf n LYS 58 N -1.99 0.11 -1.89 1.43 5.02 -1.26 -2.52 118.16 117.07 3kxf n LYS 58 Ca 0.06 0.19 -0.04 0.00 -2.02 0.00 0.00 58.31 56.50 3kxf n LYS 58 Cb 0.20 -1.50 0.07 0.00 -0.02 0.00 0.00 35.03 33.78 3kxf n LYS 58 CO 0.00 0.00 0.00 -0.40 -0.52 0.00 0.00 177.40 176.48 3kxf n ASP 59 N -1.25 2.35 0.00 4.39 5.75 -1.26 -5.00 116.55 121.54 3kxf n ASP 59 Ca 0.03 -2.83 0.00 0.00 -0.01 0.00 0.00 54.79 51.98 3kxf n ASP 59 Cb 0.05 -0.41 0.00 0.00 -1.03 0.00 0.00 41.12 39.73 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 -0.48 0.00 -2.13 2.11 7.02 -1.05 -4.94 117.44 117.97 3kxf n TRP 60 Ca 0.19 0.00 -0.42 0.00 -1.02 0.00 0.00 57.50 56.25 3kxf n TRP 60 Cb 0.90 -0.70 -0.03 0.00 -2.42 0.00 0.00 31.31 29.06 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 -2.37 6.79 0.67 -0.99 1.04 -1.26 -4.64 113.70 112.93 3kxf s SER 61 Ca 0.00 2.38 -0.11 0.00 0.48 0.00 0.00 55.95 58.70 3kxf s SER 61 Cb 0.00 -2.59 -0.01 0.00 0.10 0.00 0.00 66.02 63.53 3kxf s SER 61 CO 0.00 -0.68 1.05 -0.36 0.98 0.00 0.00 173.24 174.23 3kxf s PHE 62 N 1.07 3.26 -0.07 5.02 0.08 -0.86 -0.46 117.98 126.02 3kxf s PHE 62 Ca 0.65 1.38 -0.10 0.00 0.12 0.00 0.00 56.93 58.98 3kxf s PHE 62 Cb -0.38 -2.84 0.02 0.00 -0.57 0.00 0.00 43.02 39.26 3kxf s PHE 62 CO 0.31 -1.08 0.27 1.52 -0.10 0.00 0.00 175.22 176.13 3kxf s TYR 63 N -3.08 -0.24 -0.01 0.36 -0.85 -0.93 -0.26 117.35 112.35 3kxf s TYR 63 Ca 0.57 0.54 -0.05 0.00 -0.52 0.00 0.00 57.07 57.61 3kxf s TYR 63 Cb -0.13 0.08 0.00 0.00 0.38 0.00 0.00 41.96 42.29 3kxf s TYR 63 CO 0.55 -0.21 0.11 -0.51 -1.52 0.00 0.00 175.55 173.96 3kxf s LEU 64 N -0.33 1.65 -0.42 -3.49 1.43 0.12 -4.11 118.68 113.53 3kxf s LEU 64 Ca -0.05 -0.13 -0.03 0.00 -1.03 0.00 0.00 54.13 52.90 3kxf s LEU 64 Cb -0.03 0.53 0.11 0.00 0.03 0.00 0.00 46.19 46.83 3kxf s LEU 64 CO 0.01 -0.27 0.21 -0.22 0.23 0.00 0.00 176.35 176.31 3kxf s LEU 65 N -1.01 5.24 -0.12 1.79 2.96 -1.26 -2.24 118.68 124.04 3kxf s LEU 65 Ca -0.11 -2.09 -0.27 0.00 -0.22 0.00 0.00 54.13 51.44 3kxf s LEU 65 Cb -0.06 -1.82 -0.02 0.00 0.50 0.00 0.00 46.19 44.79 3kxf s LEU 65 CO 0.01 -0.53 0.89 -0.31 -1.32 0.00 0.00 176.35 175.09 3kxf s TYR 66 N 1.05 3.49 0.05 5.38 1.51 -0.78 -1.67 117.35 126.38 3kxf s TYR 66 Ca 0.09 1.41 -0.05 0.00 -1.01 0.00 0.00 57.07 57.51 3kxf s TYR 66 Cb -0.23 -3.06 -0.02 0.00 -0.11 0.00 0.00 41.96 38.55 3kxf s TYR 66 CO -0.04 -0.18 0.08 1.52 -1.11 0.00 0.00 175.55 175.82 3kxf s TYR 67 N 1.86 0.27 0.25 2.71 1.13 0.92 -1.16 117.35 123.33 3kxf s TYR 67 Ca 0.43 -0.66 -0.14 0.00 -1.41 0.00 0.00 57.07 55.29 3kxf s TYR 67 Cb -0.18 -0.18 -0.00 0.00 -1.10 0.00 0.00 41.96 40.50 3kxf s TYR 67 CO 0.16 -0.40 0.51 -0.08 -2.51 0.00 0.00 175.55 173.23 3kxf s THR 68 N -3.16 0.00 -0.09 -3.49 -1.32 -0.79 -2.41 115.64 104.38 3kxf s THR 68 Ca -0.00 -1.33 -0.04 0.00 -1.21 0.00 0.00 61.69 59.11 3kxf s THR 68 Cb 0.02 -2.14 -0.04 0.00 -1.51 0.00 0.00 72.50 68.83 3kxf s THR 68 CO -0.07 -0.01 0.07 -0.70 -2.21 0.00 0.00 174.62 171.70 3kxf s GLU 69 N -4.00 3.19 0.04 7.08 2.12 -1.26 0.12 118.70 125.99 3kxf s GLU 69 Ca 0.20 -0.30 -0.12 0.00 0.36 0.00 0.00 54.97 55.12 3kxf s GLU 69 Cb -0.01 -2.97 0.01 0.00 0.26 0.00 0.00 34.13 31.42 3kxf s GLU 69 CO 0.08 0.73 0.26 -0.59 -0.54 0.00 0.00 175.26 175.21 3kxf s PHE 70 N -0.98 -0.05 -0.55 5.30 -0.71 -0.71 -4.92 117.98 115.36 3kxf s PHE 70 Ca 0.15 -0.11 -0.08 0.00 -1.04 0.00 0.00 56.93 55.86 3kxf s PHE 70 Cb -0.12 0.05 0.14 0.00 -1.21 0.00 0.00 43.02 41.88 3kxf s PHE 70 CO 0.04 -0.47 0.41 0.99 -1.34 0.00 0.00 175.22 174.85 3kxf s THR 71 N -2.50 4.20 0.11 -4.49 2.01 -1.26 -2.86 115.64 110.85 3kxf s THR 71 Ca -0.05 -2.16 -0.30 0.00 0.31 0.00 0.00 61.69 59.49 3kxf s THR 71 Cb -0.01 -3.74 -0.06 0.00 0.01 0.00 0.00 72.50 68.70 3kxf s THR 71 CO -0.03 -0.82 0.96 -2.16 -0.69 0.00 0.00 174.62 171.88 3kxf s PRO 72 N 0.88 4.70 0.54 4.92 0.04 -1.26 -4.90 135.00 139.91 3kxf s PRO 72 Ca 0.10 1.46 0.02 0.00 0.04 0.00 0.00 61.00 62.62 3kxf s PRO 72 Cb -0.23 -3.37 0.01 0.00 0.04 0.00 0.00 34.50 30.95 3kxf s PRO 72 CO -0.03 0.22 0.15 0.95 0.04 0.00 0.00 177.00 178.33 3kxf s THR 73 N -0.02 1.24 0.07 1.26 -4.23 -1.26 -0.55 115.64 112.14 3kxf s THR 73 Ca 0.47 -1.81 -0.17 0.00 -1.18 0.00 0.00 61.69 58.99 3kxf s THR 73 Cb -0.23 -2.05 -0.11 0.00 1.34 0.00 0.00 72.50 71.44 3kxf s THR 73 CO 0.30 0.00 1.39 -0.08 -0.54 0.00 0.00 174.62 175.69 3kxf h GLU 74 N 1.08 0.53 -1.48 3.99 4.81 -1.97 -3.29 114.58 118.24 3kxf h GLU 74 Ca -0.41 -0.28 -0.35 0.00 -0.13 0.00 0.00 59.36 58.19 3kxf h GLU 74 Cb 1.32 0.01 -0.15 0.00 0.63 0.00 0.00 28.75 30.56 3kxf h GLU 74 CO 0.67 0.86 0.46 1.63 -0.73 0.00 0.00 179.01 181.90 3kxf n LYS 75 N -4.41 1.88 -4.45 1.92 5.02 -1.26 -4.85 118.16 112.01 3kxf n LYS 75 Ca -0.05 -1.71 -0.21 0.00 -2.02 0.00 0.00 58.31 54.32 3kxf n LYS 75 Cb 0.41 -1.67 -0.14 0.00 -0.02 0.00 0.00 35.03 33.62 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 0.01 1.82 0.09 4.39 1.01 -1.24 -5.13 116.67 117.62 3kxf s ASP 76 Ca 0.34 -0.44 0.09 0.00 0.71 0.00 0.00 52.55 53.25 3kxf s ASP 76 Cb 0.27 -0.14 -0.04 0.00 1.01 0.00 0.00 42.92 44.02 3kxf s ASP 76 CO -0.01 0.08 -0.24 -1.61 0.21 0.00 0.00 175.17 173.61 3kxf s GLU 77 N -1.03 1.70 0.02 8.23 2.02 -1.26 -4.92 118.70 123.45 3kxf s GLU 77 Ca 0.03 -1.19 0.02 0.00 0.02 0.00 0.00 54.97 53.86 3kxf s GLU 77 Cb -0.08 -2.01 -0.02 0.00 0.10 0.00 0.00 34.13 32.13 3kxf s GLU 77 CO 0.01 0.49 -0.08 0.71 0.02 0.00 0.00 175.26 176.41 3kxf s TYR 78 N -0.99 0.70 0.10 1.61 2.02 -1.26 -2.18 117.35 117.35 3kxf s TYR 78 Ca 0.14 -0.30 -0.11 0.00 -0.37 0.00 0.00 57.07 56.43 3kxf s TYR 78 Cb -0.10 -0.43 0.01 0.00 -0.40 0.00 0.00 41.96 41.04 3kxf s TYR 78 CO 0.06 -0.03 0.26 0.00 -1.57 0.00 0.00 175.55 174.26 3kxf s ALA 79 N -0.76 -0.46 -0.20 3.71 0.00 -1.14 -1.78 121.76 121.13 3kxf s ALA 79 Ca -0.03 -0.43 -0.03 0.00 0.00 0.00 0.00 51.96 51.47 3kxf s ALA 79 Cb -0.06 0.56 -0.01 0.00 0.00 0.00 0.00 23.12 23.60 3kxf s ALA 79 CO 0.00 -0.55 -0.07 0.00 0.00 0.00 0.00 175.76 175.14 3kxf s ARG 81 N 1.23 3.18 -0.05 0.00 3.52 0.37 0.07 118.95 127.27 3kxf s ARG 81 Ca 0.03 -0.84 0.05 0.00 -0.13 0.00 0.00 55.73 54.84 3kxf s ARG 81 Cb -0.14 -3.68 -0.02 0.00 -1.56 0.00 0.00 34.95 29.54 3kxf s ARG 81 CO -0.02 -0.53 -0.20 0.08 -0.81 0.00 0.00 175.30 173.81 3kxf s VAL 82 N 1.62 2.51 -0.05 7.11 1.01 -0.38 0.73 120.40 132.93 3kxf s VAL 82 Ca 0.04 -0.92 -0.01 0.00 0.00 0.00 0.00 61.98 61.09 3kxf s VAL 82 Cb -0.18 -1.94 0.03 0.00 0.00 0.00 0.00 36.38 34.29 3kxf s VAL 82 CO 0.07 0.58 0.02 0.21 0.00 0.00 0.00 175.10 175.98 3kxf s ASN 83 N -0.46 1.27 0.38 3.32 3.84 0.26 -2.20 114.94 121.36 3kxf s ASN 83 Ca 0.05 -0.02 0.04 0.00 0.21 0.00 0.00 52.86 53.14 3kxf s ASN 83 Cb -0.12 -0.30 -0.04 0.00 -0.55 0.00 0.00 41.25 40.24 3kxf s ASN 83 CO 0.01 -0.20 0.08 -2.28 -2.79 0.00 0.00 177.10 171.92 3kxf s HIS 84 N 1.92 1.90 0.18 0.43 5.65 -1.26 0.17 115.29 124.27 3kxf s HIS 84 Ca 0.03 -1.08 -0.05 0.00 0.25 0.00 0.00 55.06 54.21 3kxf s HIS 84 Cb -0.12 -1.28 0.08 0.00 -1.18 0.00 0.00 32.58 30.08 3kxf s HIS 84 CO -0.04 -0.08 1.50 -0.24 -0.65 0.00 0.00 174.74 175.23 3kxf h VAL 85 N 1.90 1.30 0.00 0.89 3.04 -1.94 -3.05 116.25 118.39 3kxf h VAL 85 Ca -0.39 -1.73 -0.09 0.00 -1.01 0.00 0.00 66.70 63.48 3kxf h VAL 85 Cb 1.26 1.68 -0.01 0.00 -2.01 0.00 0.00 31.29 32.21 3kxf h VAL 85 CO 0.65 0.55 -0.44 0.71 -1.01 0.00 0.00 177.57 178.03 3kxf h THR 86 N 0.51 1.13 -2.99 3.17 1.35 -1.89 -3.42 112.91 110.76 3kxf h THR 86 Ca 0.02 -1.60 -0.57 0.00 -0.55 0.00 0.00 66.41 63.71 3kxf h THR 86 Cb 1.06 1.91 -0.04 0.00 -1.73 0.00 0.00 68.15 69.35 3kxf h THR 86 CO 0.10 0.43 1.14 -0.76 -0.25 0.00 0.00 175.52 176.18 3kxf s LEU 87 N -7.51 3.61 -0.08 3.87 1.43 -1.15 -4.86 118.68 113.98 3kxf s LEU 87 Ca -0.01 1.12 0.03 0.00 -1.03 0.00 0.00 54.13 54.24 3kxf s LEU 87 Cb 0.12 -3.53 0.23 0.00 0.03 0.00 0.00 46.19 43.04 3kxf s LEU 87 CO 0.71 -1.48 0.96 -1.54 0.23 0.00 0.00 176.35 175.23 3kxf n SER 88 N 9.20 2.60 0.00 2.29 3.41 -1.26 -4.63 113.62 125.23 3kxf n SER 88 Ca 0.19 -2.32 0.00 0.00 -0.26 0.00 0.00 58.87 56.48 3kxf n SER 88 Cb 0.47 -0.57 0.00 0.00 -0.26 0.00 0.00 64.21 63.85 3kxf n SER 88 CO 0.00 0.00 0.00 1.67 -0.16 0.00 0.00 175.04 176.55 3kxf n GLN 89 N 0.14 0.00 -1.72 4.33 0.00 -1.26 -5.12 117.38 113.75 3kxf n GLN 89 Ca 0.10 0.00 -0.43 0.00 -0.00 0.00 0.00 57.00 56.68 3kxf n GLN 89 Cb 0.61 0.00 -0.03 0.00 0.00 0.00 0.00 30.24 30.82 3kxf n GLN 89 CO 0.00 0.00 0.00 -2.14 0.00 0.00 0.00 177.06 174.92 3kxf s PRO 90 N -0.09 3.70 -0.20 3.69 0.02 -1.26 -4.94 135.00 135.92 3kxf s PRO 90 Ca 0.00 2.23 -0.21 0.00 0.02 0.00 0.00 61.00 63.05 3kxf s PRO 90 Cb 0.00 -4.22 -0.02 0.00 0.02 0.00 0.00 34.50 30.27 3kxf s PRO 90 CO 0.00 -1.45 0.62 0.21 -0.33 0.00 0.00 177.00 176.05 3kxf s LYS 91 N 5.22 4.20 -0.20 5.54 2.20 -0.93 -4.92 119.74 130.86 3kxf s LYS 91 Ca 0.90 0.60 -0.08 0.00 -0.36 0.00 0.00 55.97 57.03 3kxf s LYS 91 Cb -0.36 -3.58 -0.04 0.00 -1.51 0.00 0.00 37.83 32.34 3kxf s LYS 91 CO 0.37 -0.25 0.07 0.42 -0.36 0.00 0.00 175.35 175.60 3kxf s ILE 92 N 1.94 4.74 -0.22 5.43 1.01 -1.26 -1.25 121.20 131.59 3kxf s ILE 92 Ca 0.28 -0.04 -0.05 0.00 0.00 0.00 0.00 60.65 60.84 3kxf s ILE 92 Cb -0.16 -3.16 -0.02 0.00 0.01 0.00 0.00 42.46 39.14 3kxf s ILE 92 CO 0.10 0.43 -0.01 -0.69 0.00 0.00 0.00 174.94 174.77 3kxf s VAL 93 N 0.67 3.71 0.37 2.92 1.01 0.11 -4.95 120.40 124.24 3kxf s VAL 93 Ca 0.04 -0.38 -0.26 0.00 0.00 0.00 0.00 61.98 61.37 3kxf s VAL 93 Cb -0.13 -2.70 -0.09 0.00 0.00 0.00 0.00 36.38 33.46 3kxf s VAL 93 CO 0.02 0.40 1.15 -0.54 0.00 0.00 0.00 175.10 176.14 3kxf s LYS 94 N 1.40 4.23 -0.18 2.72 1.02 -1.26 -0.53 119.74 127.13 3kxf s LYS 94 Ca 0.05 1.83 -0.15 0.00 0.02 0.00 0.00 55.97 57.72 3kxf s LYS 94 Cb -0.15 -2.81 -0.04 0.00 -0.52 0.00 0.00 37.83 34.31 3kxf s LYS 94 CO -0.00 -0.17 0.36 -0.46 -0.92 0.00 0.00 175.35 174.16 3kxf s TRP 95 N -1.36 3.42 -0.22 3.18 -0.00 -0.74 -4.88 118.94 118.35 3kxf s TRP 95 Ca 0.54 0.62 -0.04 0.00 -0.00 0.00 0.00 56.10 57.22 3kxf s TRP 95 Cb -0.31 -2.46 -0.01 0.00 -0.00 0.00 0.00 33.47 30.70 3kxf s TRP 95 CO 0.39 0.10 -0.05 0.34 -0.00 0.00 0.00 176.95 177.73 3kxf s ASP 96 N 0.81 4.26 0.00 5.86 -1.08 -1.26 -4.78 116.67 120.47 3kxf s ASP 96 Ca 0.18 -0.39 0.00 0.00 -0.52 0.00 0.00 52.55 51.82 3kxf s ASP 96 Cb -0.14 -1.73 0.00 0.00 -1.46 0.00 0.00 42.92 39.59 3kxf s ASP 96 CO 0.07 -0.01 0.31 -2.11 0.52 0.00 0.00 175.17 173.95 3kxf n ARG 97 N 4.74 0.49 0.00 4.34 1.85 -1.26 -2.47 116.66 124.35 3kxf n ARG 97 Ca -0.18 0.00 0.00 0.00 -1.00 0.00 0.00 57.85 56.67 3kxf n ARG 97 Cb 0.51 -1.25 0.00 0.00 -1.05 0.00 0.00 32.46 30.67 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 0.40 1.92 -0.55 2.89 9.92 -1.26 -4.72 116.55 125.15 3kxf n ASP 98 Ca 0.00 0.00 0.14 0.00 -0.53 0.00 0.00 54.79 54.40 3kxf n ASP 98 Cb 0.16 0.14 0.46 0.00 -0.64 0.00 0.00 41.12 41.23 3kxf n ASP 98 CO 0.00 0.00 0.00 0.23 0.13 0.00 0.00 177.20 177.56