#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kpn s GLN 2 N 0.00 0.68 -0.09 9.51 -0.21 -1.26 -4.69 119.66 123.60 3kpn s GLN 2 Ca 0.00 -0.31 0.03 0.00 0.02 0.00 0.00 55.36 55.11 3kpn s GLN 2 Cb 0.00 -0.66 0.00 0.00 1.00 0.00 0.00 33.01 33.35 3kpn s GLN 2 CO 0.00 0.18 -0.20 1.03 -2.12 0.00 0.00 175.29 174.18 3kpn s ARG 3 N -0.21 2.64 0.26 2.91 0.52 0.36 -4.94 118.95 120.48 3kpn s ARG 3 Ca 0.03 -0.74 -0.28 0.00 -0.52 0.00 0.00 55.73 54.22 3kpn s ARG 3 Cb -0.03 -2.03 -0.09 0.00 0.52 0.00 0.00 34.95 33.32 3kpn s ARG 3 CO -0.00 0.13 0.92 -0.08 0.02 0.00 0.00 175.30 176.29 3kpn s THR 4 N 0.44 4.16 0.33 0.02 -1.32 -1.26 -1.41 115.64 116.61 3kpn s THR 4 Ca -0.18 1.94 -0.29 0.00 -1.21 0.00 0.00 61.69 61.96 3kpn s THR 4 Cb -0.17 -4.20 -0.10 0.00 -1.51 0.00 0.00 72.50 66.51 3kpn s THR 4 CO 0.07 0.39 1.37 -2.16 -2.21 0.00 0.00 174.62 172.08 3kpn s PRO 5 N -1.46 4.28 0.31 7.08 0.04 -1.26 -4.33 135.00 139.66 3kpn s PRO 5 Ca 0.43 2.32 -0.23 0.00 0.04 0.00 0.00 61.00 63.56 3kpn s PRO 5 Cb -0.23 -3.05 -0.09 0.00 0.04 0.00 0.00 34.50 31.16 3kpn s PRO 5 CO 0.29 -0.30 0.87 0.15 0.04 0.00 0.00 177.00 178.05 3kpn s LYS 6 N -1.72 4.41 -0.06 4.56 1.02 0.13 -4.91 119.74 123.16 3kpn s LYS 6 Ca 0.51 1.14 0.01 0.00 0.02 0.00 0.00 55.97 57.65 3kpn s LYS 6 Cb -0.42 -2.72 0.02 0.00 -0.52 0.00 0.00 37.83 34.19 3kpn s LYS 6 CO 0.54 0.27 -0.08 0.42 -0.92 0.00 0.00 175.35 175.58 3kpn s ILE 7 N -1.68 0.86 -0.04 2.17 1.01 -1.26 -1.82 121.20 120.43 3kpn s ILE 7 Ca 0.50 -0.29 0.03 0.00 0.00 0.00 0.00 60.65 60.89 3kpn s ILE 7 Cb -0.16 -0.83 0.00 0.00 0.01 0.00 0.00 42.46 41.48 3kpn s ILE 7 CO 0.21 0.30 -0.13 -1.10 0.00 0.00 0.00 174.94 174.22 3kpn s GLN 8 N 0.97 1.51 -0.12 2.79 -0.21 -0.60 -5.00 119.66 119.01 3kpn s GLN 8 Ca -0.10 -0.47 0.02 0.00 0.02 0.00 0.00 55.36 54.83 3kpn s GLN 8 Cb -0.15 -1.32 -0.01 0.00 1.00 0.00 0.00 33.01 32.54 3kpn s GLN 8 CO 0.00 0.15 -0.18 0.08 -2.12 0.00 0.00 175.29 173.22 3kpn s VAL 9 N 0.25 2.62 0.06 1.09 1.01 -1.26 -1.06 120.40 123.11 3kpn s VAL 9 Ca -0.06 -0.82 -0.28 0.00 0.00 0.00 0.00 61.98 60.82 3kpn s VAL 9 Cb -0.12 -2.06 0.09 0.00 0.00 0.00 0.00 36.38 34.29 3kpn s VAL 9 CO 0.02 0.54 1.01 -0.72 0.00 0.00 0.00 175.10 175.95 3kpn s TYR 10 N 0.36 -0.17 0.16 5.22 1.13 -0.74 -4.54 117.35 118.76 3kpn s TYR 10 Ca -0.14 -0.04 0.02 0.00 -1.41 0.00 0.00 57.07 55.50 3kpn s TYR 10 Cb -0.17 0.59 -0.04 0.00 -1.10 0.00 0.00 41.96 41.25 3kpn s TYR 10 CO 0.07 -0.62 0.30 -1.54 -2.51 0.00 0.00 175.55 171.24 3kpn s SER 11 N -2.78 6.34 0.12 -0.18 1.04 -1.26 0.17 113.70 117.16 3kpn s SER 11 Ca 0.10 0.19 -0.18 0.00 0.48 0.00 0.00 55.95 56.55 3kpn s SER 11 Cb -0.00 -1.92 -0.04 0.00 0.10 0.00 0.00 66.02 64.15 3kpn s SER 11 CO -0.02 0.04 1.70 -0.09 0.98 0.00 0.00 173.24 175.85 3kpn h ARG 12 N 2.11 0.41 -6.08 4.02 2.43 -1.48 -3.45 114.38 112.34 3kpn h ARG 12 Ca -0.48 -0.06 -0.56 0.00 -0.81 0.00 0.00 59.98 58.07 3kpn h ARG 12 Cb 1.19 -0.08 -0.09 0.00 -0.42 0.00 0.00 29.97 30.58 3kpn h ARG 12 CO 0.68 0.38 -0.58 -1.01 -1.51 0.00 0.00 179.97 177.93 3kpn s HIS 13 N -5.78 2.64 0.27 2.20 3.76 -1.26 -5.05 115.29 112.08 3kpn s HIS 13 Ca -0.13 -0.38 -0.30 0.00 -0.15 0.00 0.00 55.06 54.10 3kpn s HIS 13 Cb 0.09 -1.52 -0.13 0.00 1.11 0.00 0.00 32.58 32.13 3kpn s HIS 13 CO 0.72 0.43 1.33 -2.30 -0.85 0.00 0.00 174.74 174.07 3kpn n PRO 14 N -1.04 1.97 -2.25 8.40 -0.02 -1.26 -4.90 135.00 135.91 3kpn n PRO 14 Ca -0.04 0.70 -0.42 0.00 -2.02 0.00 0.00 63.50 61.72 3kpn n PRO 14 Cb 0.61 -2.31 -0.03 0.00 -0.02 0.00 0.00 33.50 31.76 3kpn n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kpn s ALA 15 N -0.44 3.55 -0.08 3.55 0.00 -1.26 -5.02 121.76 122.05 3kpn s ALA 15 Ca 0.64 0.94 -0.02 0.00 0.00 0.00 0.00 51.96 53.52 3kpn s ALA 15 Cb -0.64 -3.55 0.03 0.00 0.00 0.00 0.00 23.12 18.97 3kpn s ALA 15 CO 0.54 -0.73 0.03 -2.00 0.00 0.00 0.00 175.76 173.61 3kpn s GLU 16 N 1.74 0.34 0.19 0.00 2.12 -1.26 -5.12 118.70 116.71 3kpn s GLU 16 Ca 0.63 0.14 -0.33 0.00 0.36 0.00 0.00 54.97 55.78 3kpn s GLU 16 Cb -0.32 -0.97 -0.15 0.00 0.26 0.00 0.00 34.13 32.95 3kpn s GLU 16 CO 0.28 -0.37 1.30 0.09 -0.54 0.00 0.00 175.26 176.03 3kpn n ASN 17 N 5.20 2.03 0.00 -1.70 3.02 -1.26 -1.12 115.26 121.42 3kpn n ASN 17 Ca -0.06 1.14 0.00 0.00 -0.03 0.00 0.00 54.58 55.63 3kpn n ASN 17 Cb 0.50 -1.31 0.00 0.00 -0.61 0.00 0.00 39.78 38.36 3kpn n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3kpn n GLY 18 N 2.23 1.32 3.48 7.41 0.00 -0.44 -5.01 105.19 114.17 3kpn n GLY 18 Ca 0.14 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.80 3kpn n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3kpn s LYS 19 N -0.01 3.70 0.33 1.61 2.20 -0.28 -5.00 119.74 122.30 3kpn s LYS 19 Ca 0.00 -0.46 -0.29 0.00 -0.36 0.00 0.00 55.97 54.86 3kpn s LYS 19 Cb 0.00 -3.28 -0.12 0.00 -1.51 0.00 0.00 37.83 32.92 3kpn s LYS 19 CO 0.00 -0.09 1.43 0.45 -0.36 0.00 0.00 175.35 176.78 3kpn n SER 20 N 4.62 3.30 -1.70 1.43 2.88 -1.26 -4.20 113.62 118.69 3kpn n SER 20 Ca -0.16 1.19 -0.05 0.00 -1.33 0.00 0.00 58.87 58.52 3kpn n SER 20 Cb 0.52 -1.54 -0.01 0.00 -0.75 0.00 0.00 64.21 62.42 3kpn n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 3kpn n ASN 21 N 1.11 -0.42 -4.16 -3.46 2.85 0.20 -4.96 115.26 106.43 3kpn n ASN 21 Ca 0.05 -1.67 -0.28 0.00 -0.11 0.00 0.00 54.58 52.57 3kpn n ASN 21 Cb 0.36 0.81 -0.16 0.00 1.24 0.00 0.00 39.78 42.03 3kpn n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3kpn s PHE 22 N -3.92 1.99 -0.20 1.20 0.40 -1.26 -0.72 117.98 115.47 3kpn s PHE 22 Ca 0.11 -0.68 -0.15 0.00 -0.60 0.00 0.00 56.93 55.61 3kpn s PHE 22 Cb -0.00 -1.35 -0.04 0.00 0.51 0.00 0.00 43.02 42.14 3kpn s PHE 22 CO 0.08 -0.26 0.37 -1.17 0.70 0.00 0.00 175.22 174.94 3kpn s LEU 23 N 0.21 4.16 -0.07 -0.37 2.96 0.13 -1.07 118.68 124.63 3kpn s LEU 23 Ca -0.10 0.49 0.02 0.00 -0.22 0.00 0.00 54.13 54.32 3kpn s LEU 23 Cb -0.14 -2.48 -0.03 0.00 0.50 0.00 0.00 46.19 44.04 3kpn s LEU 23 CO 0.04 -0.05 -0.11 0.20 -1.32 0.00 0.00 176.35 175.11 3kpn s ASN 24 N 1.01 4.29 -0.20 3.68 0.01 0.13 -1.79 114.94 122.07 3kpn s ASN 24 Ca 0.18 -0.14 0.01 0.00 -0.71 0.00 0.00 52.86 52.20 3kpn s ASN 24 Cb -0.15 -1.07 0.04 0.00 0.41 0.00 0.00 41.25 40.49 3kpn s ASN 24 CO 0.07 0.33 -0.11 0.00 -1.51 0.00 0.00 177.10 175.89 3kpn s TYR 26 N 1.38 3.14 -0.14 0.00 5.04 -0.23 -0.17 117.35 126.38 3kpn s TYR 26 Ca -0.01 -0.41 -0.02 0.00 -2.44 0.00 0.00 57.07 54.19 3kpn s TYR 26 Cb -0.16 -2.31 -0.02 0.00 0.35 0.00 0.00 41.96 39.82 3kpn s TYR 26 CO -0.08 -0.37 -0.09 0.14 -1.34 0.00 0.00 175.55 173.80 3kpn s VAL 27 N 1.63 3.39 0.17 3.14 -7.23 -0.27 -1.55 120.40 119.69 3kpn s VAL 27 Ca 0.06 -0.54 -0.10 0.00 -1.81 0.00 0.00 61.98 59.59 3kpn s VAL 27 Cb -0.16 -2.45 -0.00 0.00 0.56 0.00 0.00 36.38 34.32 3kpn s VAL 27 CO 0.06 0.51 0.32 -0.94 -0.31 0.00 0.00 175.10 174.74 3kpn s SER 28 N 0.34 0.00 -0.67 4.85 1.04 -0.76 -0.57 113.70 117.93 3kpn s SER 28 Ca -0.08 -0.83 0.00 0.00 0.48 0.00 0.00 55.95 55.52 3kpn s SER 28 Cb -0.15 0.46 0.00 0.00 0.10 0.00 0.00 66.02 66.42 3kpn s SER 28 CO 0.05 -0.92 0.00 0.61 0.98 0.00 0.00 173.24 173.96 3kpn n GLY 29 N -0.23 0.84 3.86 7.32 0.00 -0.79 0.18 105.19 116.38 3kpn n GLY 29 Ca -0.07 -0.46 -0.27 0.00 0.00 0.00 0.00 46.02 45.22 3kpn n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3kpn s PHE 30 N -2.12 3.30 -0.26 1.61 -0.12 -1.19 -4.34 117.98 114.86 3kpn s PHE 30 Ca 0.00 0.05 -0.16 0.00 -0.05 0.00 0.00 56.93 56.78 3kpn s PHE 30 Cb 0.00 -1.59 0.08 0.00 -0.63 0.00 0.00 43.02 40.87 3kpn s PHE 30 CO 0.00 0.52 0.65 -1.58 -0.05 0.00 0.00 175.22 174.76 3kpn s HIS 31 N -1.71 -0.97 0.54 3.49 2.46 -0.50 -0.82 115.29 117.79 3kpn s HIS 31 Ca 0.32 1.98 -0.09 0.00 0.47 0.00 0.00 55.06 57.75 3kpn s HIS 31 Cb -0.11 0.55 0.13 0.00 -0.13 0.00 0.00 32.58 33.03 3kpn s HIS 31 CO 0.25 -0.49 0.56 -0.35 -2.47 0.00 0.00 174.74 172.25 3kpn n PRO 32 N 4.19 -1.52 0.20 2.88 -0.04 -1.26 -0.49 135.00 138.96 3kpn n PRO 32 Ca -0.20 -0.89 0.12 0.00 -0.04 0.00 0.00 63.50 62.49 3kpn n PRO 32 Cb 0.58 -0.74 0.18 0.00 -0.04 0.00 0.00 33.50 33.48 3kpn n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3kpn h SER 33 N -1.47 0.00 -2.91 3.54 4.64 -2.00 -3.45 113.55 111.90 3kpn h SER 33 Ca -0.20 -0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.59 3kpn h SER 33 Cb 0.59 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 62.70 3kpn h SER 33 CO 0.13 0.00 0.81 -1.81 -0.87 0.00 0.00 176.83 175.09 3kpn s ASP 34 N -5.93 6.74 -0.09 4.97 1.01 -1.26 -5.00 116.67 117.11 3kpn s ASP 34 Ca 0.07 2.39 -0.21 0.00 0.71 0.00 0.00 52.55 55.51 3kpn s ASP 34 Cb 0.06 -2.58 0.05 0.00 1.01 0.00 0.00 42.92 41.46 3kpn s ASP 34 CO 0.68 -0.73 0.50 -0.51 0.21 0.00 0.00 175.17 175.32 3kpn s ILE 35 N 1.44 0.02 -0.14 0.77 2.07 -1.26 -4.57 121.20 119.53 3kpn s ILE 35 Ca 0.67 -0.16 0.01 0.00 -1.41 0.00 0.00 60.65 59.76 3kpn s ILE 35 Cb -0.38 -0.78 -0.00 0.00 0.13 0.00 0.00 42.46 41.43 3kpn s ILE 35 CO 0.30 -0.09 -0.17 -0.70 -1.91 0.00 0.00 174.94 172.37 3kpn s GLU 36 N -0.74 3.18 -0.07 3.50 2.12 -0.20 -4.99 118.70 121.51 3kpn s GLU 36 Ca -0.08 -0.77 -0.00 0.00 0.36 0.00 0.00 54.97 54.47 3kpn s GLU 36 Cb -0.03 -2.56 0.02 0.00 0.26 0.00 0.00 34.13 31.83 3kpn s GLU 36 CO 0.05 0.05 -0.03 0.08 -0.54 0.00 0.00 175.26 174.87 3kpn s VAL 37 N 0.71 0.54 -0.04 3.70 1.01 -1.26 -0.47 120.40 124.60 3kpn s VAL 37 Ca -0.08 -0.04 0.05 0.00 0.00 0.00 0.00 61.98 61.91 3kpn s VAL 37 Cb -0.16 -0.62 -0.02 0.00 0.00 0.00 0.00 36.38 35.58 3kpn s VAL 37 CO 0.01 0.26 -0.19 -1.81 0.00 0.00 0.00 175.10 173.37 3kpn s ASP 38 N 1.49 3.61 -0.18 3.32 1.01 0.04 -4.97 116.67 120.98 3kpn s ASP 38 Ca -0.02 -0.32 -0.12 0.00 0.71 0.00 0.00 52.55 52.80 3kpn s ASP 38 Cb -0.13 -0.67 -0.05 0.00 1.01 0.00 0.00 42.92 43.08 3kpn s ASP 38 CO -0.03 0.33 0.22 -0.76 0.21 0.00 0.00 175.17 175.13 3kpn s LEU 39 N -0.63 4.23 -0.02 1.23 1.43 -1.26 -0.30 118.68 123.35 3kpn s LEU 39 Ca 0.10 0.38 0.04 0.00 -1.03 0.00 0.00 54.13 53.61 3kpn s LEU 39 Cb -0.11 -2.24 -0.03 0.00 0.03 0.00 0.00 46.19 43.84 3kpn s LEU 39 CO 0.00 0.13 -0.11 -0.76 0.23 0.00 0.00 176.35 175.84 3kpn s LEU 40 N 0.42 2.91 -0.22 1.79 1.43 0.65 -0.30 118.68 125.36 3kpn s LEU 40 Ca 0.13 -0.19 0.01 0.00 -1.03 0.00 0.00 54.13 53.05 3kpn s LEU 40 Cb -0.12 -1.65 0.04 0.00 0.03 0.00 0.00 46.19 44.49 3kpn s LEU 40 CO 0.01 0.32 -0.14 -0.75 0.23 0.00 0.00 176.35 176.01 3kpn s LYS 41 N -1.05 2.70 -1.59 1.70 2.20 0.34 -2.15 119.74 121.89 3kpn s LYS 41 Ca 0.14 -1.04 -0.16 0.00 -0.36 0.00 0.00 55.97 54.55 3kpn s LYS 41 Cb -0.11 -2.75 0.13 0.00 -1.51 0.00 0.00 37.83 33.59 3kpn s LYS 41 CO 0.03 -0.37 0.76 0.09 -0.36 0.00 0.00 175.35 175.51 3kpn n ASN 42 N 4.56 -3.62 0.00 1.43 3.02 0.74 -1.52 115.26 119.87 3kpn n ASN 42 Ca -0.18 -0.85 0.00 0.00 -0.03 0.00 0.00 54.58 53.52 3kpn n ASN 42 Cb 0.47 -2.96 0.00 0.00 -0.61 0.00 0.00 39.78 36.68 3kpn n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3kpn n GLY 43 N -1.38 1.57 3.60 7.41 0.00 -1.26 -5.04 105.19 110.09 3kpn n GLY 43 Ca 0.06 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.74 3kpn n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3kpn s GLU 44 N -0.68 3.43 0.05 1.61 0.41 -0.57 -5.00 118.70 117.95 3kpn s GLU 44 Ca 0.00 -0.44 -0.35 0.00 -0.41 0.00 0.00 54.97 53.77 3kpn s GLU 44 Cb 0.00 -2.91 -0.14 0.00 -1.78 0.00 0.00 34.13 29.30 3kpn s GLU 44 CO 0.00 0.45 1.64 -2.13 -0.49 0.00 0.00 175.26 174.73 3kpn n ARG 45 N 2.93 1.97 -2.64 1.61 0.63 -1.26 -0.51 116.66 119.40 3kpn n ARG 45 Ca -0.18 0.72 -0.41 0.00 -0.92 0.00 0.00 57.85 57.06 3kpn n ARG 45 Cb 0.53 -2.49 -0.05 0.00 0.45 0.00 0.00 32.46 30.91 3kpn n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 3kpn s ILE 46 N 1.91 4.12 0.32 5.15 1.01 0.58 -4.85 121.20 129.44 3kpn s ILE 46 Ca 0.85 1.87 -0.15 0.00 0.00 0.00 0.00 60.65 63.22 3kpn s ILE 46 Cb -0.74 -4.19 -0.09 0.00 0.01 0.00 0.00 42.46 37.45 3kpn s ILE 46 CO 0.44 0.34 0.74 -1.61 0.00 0.00 0.00 174.94 174.85 3kpn s GLU 47 N -0.46 4.01 -1.40 2.79 2.02 -1.26 -4.36 118.70 120.04 3kpn s GLU 47 Ca 0.46 0.68 -0.03 0.00 0.02 0.00 0.00 54.97 56.10 3kpn s GLU 47 Cb -0.27 -2.44 0.00 0.00 0.10 0.00 0.00 34.13 31.52 3kpn s GLU 47 CO 0.33 0.16 0.41 1.63 0.02 0.00 0.00 175.26 177.81 3kpn n LYS 48 N -0.33 -3.61 -2.14 1.61 5.02 -1.26 -4.97 118.16 112.48 3kpn n LYS 48 Ca 0.03 0.82 -0.41 0.00 -2.02 0.00 0.00 58.31 56.73 3kpn n LYS 48 Cb 0.53 -5.41 -0.02 0.00 -0.02 0.00 0.00 35.03 30.11 3kpn n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3kpn s VAL 49 N -3.05 2.83 0.31 -0.18 1.01 -1.26 -4.99 120.40 115.06 3kpn s VAL 49 Ca 0.20 0.80 0.07 0.00 0.00 0.00 0.00 61.98 63.04 3kpn s VAL 49 Cb -0.09 -3.51 -0.02 0.00 0.00 0.00 0.00 36.38 32.76 3kpn s VAL 49 CO 0.25 0.17 0.36 -1.61 0.00 0.00 0.00 175.10 174.27 3kpn s GLU 50 N -1.40 3.01 0.09 2.72 2.02 -0.73 -4.93 118.70 119.48 3kpn s GLU 50 Ca 0.51 -1.07 -0.04 0.00 0.02 0.00 0.00 54.97 54.39 3kpn s GLU 50 Cb -0.39 -2.68 -0.03 0.00 0.10 0.00 0.00 34.13 31.13 3kpn s GLU 50 CO 0.49 0.17 0.07 -3.38 0.02 0.00 0.00 175.26 172.64 3kpn s HIS 51 N -2.18 0.50 0.75 1.61 -3.43 -1.26 -1.14 115.29 110.14 3kpn s HIS 51 Ca 0.40 -0.97 -0.12 0.00 -0.80 0.00 0.00 55.06 53.58 3kpn s HIS 51 Cb -0.08 -0.30 0.04 0.00 -1.43 0.00 0.00 32.58 30.81 3kpn s HIS 51 CO 0.28 -0.48 1.11 -1.54 -2.00 0.00 0.00 174.74 172.12 3kpn s SER 52 N -2.94 5.04 0.22 7.38 1.04 -0.60 -5.00 113.70 118.84 3kpn s SER 52 Ca 0.12 1.09 -0.30 0.00 0.48 0.00 0.00 55.95 57.34 3kpn s SER 52 Cb 0.07 -1.81 -0.08 0.00 0.10 0.00 0.00 66.02 64.29 3kpn s SER 52 CO -0.07 -1.60 1.09 -1.81 0.98 0.00 0.00 173.24 171.84 3kpn s ASP 53 N -4.31 7.29 0.07 7.02 1.01 -1.26 -4.78 116.67 121.71 3kpn s ASP 53 Ca 0.60 2.16 -0.32 0.00 0.71 0.00 0.00 52.55 55.69 3kpn s ASP 53 Cb -0.12 -2.61 -0.11 0.00 1.01 0.00 0.00 42.92 41.09 3kpn s ASP 53 CO 0.52 -0.17 1.82 -0.11 0.21 0.00 0.00 175.17 177.44 3kpn n LEU 54 N 1.85 3.76 0.00 1.23 7.94 -1.26 -4.94 117.00 125.58 3kpn n LEU 54 Ca 0.01 0.99 -0.17 0.00 -1.11 0.00 0.00 56.01 55.73 3kpn n LEU 54 Cb 0.46 -1.48 -0.06 0.00 0.53 0.00 0.00 43.42 42.86 3kpn n LEU 54 CO 0.54 0.05 -0.01 -1.54 -1.11 0.00 0.00 177.39 175.31 3kpn n SER 55 N 5.69 -0.87 -3.79 1.96 3.41 -1.23 -5.05 113.62 113.72 3kpn n SER 55 Ca 0.19 -3.01 -0.09 0.00 -0.26 0.00 0.00 58.87 55.70 3kpn n SER 55 Cb 0.34 1.86 -0.06 0.00 -0.26 0.00 0.00 64.21 66.09 3kpn n SER 55 CO 0.00 0.00 0.00 0.72 -0.16 0.00 0.00 175.04 175.60 3kpn s PHE 56 N -3.20 0.05 0.60 7.33 -0.71 -1.26 -0.81 117.98 119.99 3kpn s PHE 56 Ca 0.35 -0.45 0.02 0.00 -1.04 0.00 0.00 56.93 55.82 3kpn s PHE 56 Cb 0.01 0.03 0.07 0.00 -1.21 0.00 0.00 43.02 41.92 3kpn s PHE 56 CO 0.25 -0.59 0.84 -1.12 -1.34 0.00 0.00 175.22 173.26 3kpn s SER 57 N -2.84 4.94 0.61 1.98 0.01 0.37 -4.91 113.70 113.88 3kpn s SER 57 Ca 0.04 -0.31 0.32 0.00 1.31 0.00 0.00 55.95 57.32 3kpn s SER 57 Cb 0.04 -0.36 1.85 0.00 0.21 0.00 0.00 66.02 67.76 3kpn s SER 57 CO -0.11 -1.40 2.17 0.11 0.41 0.00 0.00 173.24 174.41 3kpn h LYS 58 N -0.08 0.00 -0.34 12.44 1.57 -2.03 0.16 116.57 128.29 3kpn h LYS 58 Ca -0.38 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.40 3kpn h LYS 58 Cb 1.28 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.59 3kpn h LYS 58 CO 0.45 0.00 0.00 -0.40 -0.57 0.00 0.00 179.45 178.93 3kpn n ASP 59 N -3.57 1.43 0.00 0.86 5.75 -1.26 -4.91 116.55 114.85 3kpn n ASP 59 Ca -0.01 -2.05 0.00 0.00 -0.01 0.00 0.00 54.79 52.72 3kpn n ASP 59 Cb 0.23 -0.23 0.00 0.00 -1.03 0.00 0.00 41.12 40.10 3kpn n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3kpn n TRP 60 N 0.16 0.00 -2.86 2.11 7.02 0.56 -5.00 117.44 119.43 3kpn n TRP 60 Ca 0.08 0.00 -0.36 0.00 -1.02 0.00 0.00 57.50 56.20 3kpn n TRP 60 Cb 0.25 -0.51 -0.06 0.00 -2.42 0.00 0.00 31.31 28.57 3kpn n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3kpn s SER 61 N -2.80 7.20 0.48 -0.99 1.04 -1.26 -4.66 113.70 112.70 3kpn s SER 61 Ca 0.00 1.71 -0.13 0.00 0.48 0.00 0.00 55.95 58.01 3kpn s SER 61 Cb 0.00 -2.53 -0.07 0.00 0.10 0.00 0.00 66.02 63.52 3kpn s SER 61 CO 0.00 -0.10 0.90 -0.36 0.98 0.00 0.00 173.24 174.66 3kpn s PHE 62 N -1.70 3.47 -0.01 5.02 0.08 0.00 -0.48 117.98 124.37 3kpn s PHE 62 Ca 0.51 1.27 -0.07 0.00 0.12 0.00 0.00 56.93 58.76 3kpn s PHE 62 Cb -0.16 -2.64 0.00 0.00 -0.57 0.00 0.00 43.02 39.65 3kpn s PHE 62 CO 0.21 -0.28 0.13 1.52 -0.10 0.00 0.00 175.22 176.70 3kpn s TYR 63 N -2.56 0.01 0.00 0.36 -0.85 0.01 -1.88 117.35 112.44 3kpn s TYR 63 Ca 0.55 -0.05 -0.01 0.00 -0.52 0.00 0.00 57.07 57.04 3kpn s TYR 63 Cb -0.10 -0.03 -0.01 0.00 0.38 0.00 0.00 41.96 42.20 3kpn s TYR 63 CO 0.33 -0.24 0.01 -0.51 -1.52 0.00 0.00 175.55 173.62 3kpn s LEU 64 N -1.12 2.02 -0.22 -3.49 1.43 0.27 -3.57 118.68 113.99 3kpn s LEU 64 Ca -0.12 -0.20 -0.06 0.00 -1.03 0.00 0.00 54.13 52.71 3kpn s LEU 64 Cb -0.07 0.14 -0.03 0.00 0.03 0.00 0.00 46.19 46.27 3kpn s LEU 64 CO 0.01 -0.16 0.04 -0.22 0.23 0.00 0.00 176.35 176.25 3kpn s LEU 65 N -0.73 3.38 -0.11 1.79 2.96 -1.26 -1.11 118.68 123.61 3kpn s LEU 65 Ca -0.08 -0.19 -0.04 0.00 -0.22 0.00 0.00 54.13 53.60 3kpn s LEU 65 Cb -0.05 -1.88 -0.04 0.00 0.50 0.00 0.00 46.19 44.72 3kpn s LEU 65 CO -0.00 0.02 0.05 -0.31 -1.32 0.00 0.00 176.35 174.79 3kpn s TYR 66 N 1.29 3.31 -0.05 5.38 1.51 0.76 -1.56 117.35 127.98 3kpn s TYR 66 Ca 0.04 0.27 -0.16 0.00 -1.01 0.00 0.00 57.07 56.22 3kpn s TYR 66 Cb -0.15 -1.88 0.03 0.00 -0.11 0.00 0.00 41.96 39.85 3kpn s TYR 66 CO 0.02 0.50 0.36 1.52 -1.11 0.00 0.00 175.55 176.85 3kpn s TYR 67 N -0.73 -0.29 -0.06 2.71 1.13 -0.29 0.14 117.35 119.96 3kpn s TYR 67 Ca 0.12 0.54 -0.13 0.00 -1.41 0.00 0.00 57.07 56.19 3kpn s TYR 67 Cb -0.12 0.14 0.03 0.00 -1.10 0.00 0.00 41.96 40.91 3kpn s TYR 67 CO 0.03 -0.36 0.31 -0.08 -2.51 0.00 0.00 175.55 172.93 3kpn s THR 68 N -0.92 0.03 0.37 -3.49 -1.32 -0.74 -1.78 115.64 107.80 3kpn s THR 68 Ca -0.10 -0.27 -0.27 0.00 -1.21 0.00 0.00 61.69 59.84 3kpn s THR 68 Cb -0.04 -0.53 -0.09 0.00 -1.51 0.00 0.00 72.50 70.33 3kpn s THR 68 CO 0.04 -0.15 1.29 -1.61 -2.21 0.00 0.00 174.62 171.98 3kpn s GLU 69 N -0.64 4.14 -0.12 7.08 2.02 -1.26 0.21 118.70 130.13 3kpn s GLU 69 Ca -0.07 2.15 -0.22 0.00 0.02 0.00 0.00 54.97 56.85 3kpn s GLU 69 Cb -0.04 -2.89 0.05 0.00 0.10 0.00 0.00 34.13 31.36 3kpn s GLU 69 CO 0.02 -0.34 0.55 -0.59 0.02 0.00 0.00 175.26 174.92 3kpn s PHE 70 N -1.22 -0.54 -0.41 1.61 -0.71 0.10 -4.80 117.98 112.00 3kpn s PHE 70 Ca 0.53 1.13 -0.09 0.00 -1.04 0.00 0.00 56.93 57.47 3kpn s PHE 70 Cb -0.38 0.25 0.08 0.00 -1.21 0.00 0.00 43.02 41.75 3kpn s PHE 70 CO 0.50 -0.41 0.25 0.99 -1.34 0.00 0.00 175.22 175.20 3kpn s THR 71 N -0.51 4.17 0.59 -4.49 2.01 -1.26 0.61 115.64 116.77 3kpn s THR 71 Ca -0.06 -1.40 -0.19 0.00 0.31 0.00 0.00 61.69 60.36 3kpn s THR 71 Cb -0.03 -3.55 -0.03 0.00 0.01 0.00 0.00 72.50 68.90 3kpn s THR 71 CO 0.04 -0.49 1.19 -2.16 -0.69 0.00 0.00 174.62 172.51 3kpn s PRO 72 N 1.42 2.99 0.39 4.92 0.04 -1.26 -4.81 135.00 138.68 3kpn s PRO 72 Ca 0.03 1.77 0.05 0.00 0.04 0.00 0.00 61.00 62.88 3kpn s PRO 72 Cb -0.23 -1.94 -0.02 0.00 0.04 0.00 0.00 34.50 32.35 3kpn s PRO 72 CO 0.02 -1.18 0.18 0.95 0.04 0.00 0.00 177.00 177.01 3kpn s THR 73 N -1.68 0.38 0.15 1.26 -4.23 -1.26 -1.33 115.64 108.93 3kpn s THR 73 Ca 0.76 -2.00 -0.10 0.00 -1.18 0.00 0.00 61.69 59.17 3kpn s THR 73 Cb -0.29 -2.37 -0.02 0.00 1.34 0.00 0.00 72.50 71.16 3kpn s THR 73 CO 0.33 0.00 1.51 -0.08 -0.54 0.00 0.00 174.62 175.84 3kpn h GLU 74 N 1.88 0.96 0.00 3.99 4.81 -1.98 -3.36 114.58 120.88 3kpn h GLU 74 Ca -0.32 -0.46 -0.05 0.00 -0.13 0.00 0.00 59.36 58.41 3kpn h GLU 74 Cb 1.26 -0.01 -0.01 0.00 0.63 0.00 0.00 28.75 30.63 3kpn h GLU 74 CO 0.50 1.13 -1.79 0.36 -0.73 0.00 0.00 179.01 178.47 3kpn n LYS 75 N -4.08 0.65 -2.39 1.92 -0.00 -1.26 -4.90 118.16 108.10 3kpn n LYS 75 Ca -0.01 -0.09 -0.42 0.00 -0.00 0.00 0.00 58.31 57.79 3kpn n LYS 75 Cb 0.50 -1.60 -0.03 0.00 -0.00 0.00 0.00 35.03 33.90 3kpn n LYS 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.40 176.89 3kpn s ASP 76 N -4.87 7.02 -0.14 -5.58 1.01 -1.26 -5.02 116.67 107.84 3kpn s ASP 76 Ca -0.06 1.98 -0.08 0.00 0.71 0.00 0.00 52.55 55.09 3kpn s ASP 76 Cb 0.12 -2.57 -0.04 0.00 1.01 0.00 0.00 42.92 41.44 3kpn s ASP 76 CO 0.87 -0.56 0.14 -1.61 0.21 0.00 0.00 175.17 174.22 3kpn s GLU 77 N 1.70 3.61 0.14 8.23 2.02 -1.26 -4.67 118.70 128.47 3kpn s GLU 77 Ca 0.59 -0.14 0.10 0.00 0.02 0.00 0.00 54.97 55.54 3kpn s GLU 77 Cb -0.28 -3.24 -0.04 0.00 0.10 0.00 0.00 34.13 30.67 3kpn s GLU 77 CO 0.26 0.67 -0.25 0.71 0.02 0.00 0.00 175.26 176.68 3kpn s TYR 78 N -0.73 2.19 0.15 1.61 2.02 -1.26 -0.19 117.35 121.14 3kpn s TYR 78 Ca 0.14 -0.39 -0.17 0.00 -0.37 0.00 0.00 57.07 56.28 3kpn s TYR 78 Cb -0.12 -1.15 0.04 0.00 -0.40 0.00 0.00 41.96 40.32 3kpn s TYR 78 CO 0.03 0.36 0.46 0.00 -1.57 0.00 0.00 175.55 174.83 3kpn s ALA 79 N -1.30 -1.00 -0.04 3.71 0.00 -0.91 0.31 121.76 122.52 3kpn s ALA 79 Ca 0.15 -0.04 0.03 0.00 0.00 0.00 0.00 51.96 52.09 3kpn s ALA 79 Cb -0.09 0.77 -0.03 0.00 0.00 0.00 0.00 23.12 23.77 3kpn s ALA 79 CO 0.07 -0.71 -0.10 0.00 0.00 0.00 0.00 175.76 175.02 3kpn s ARG 81 N -0.97 2.36 -0.07 0.00 3.52 0.59 -0.32 118.95 124.07 3kpn s ARG 81 Ca 0.13 -0.60 0.05 0.00 -0.13 0.00 0.00 55.73 55.18 3kpn s ARG 81 Cb -0.11 -2.05 -0.00 0.00 -1.56 0.00 0.00 34.95 31.22 3kpn s ARG 81 CO 0.03 -0.13 -0.22 0.08 -0.81 0.00 0.00 175.30 174.25 3kpn s VAL 82 N 1.17 1.82 0.05 7.11 1.01 0.02 -0.78 120.40 130.80 3kpn s VAL 82 Ca -0.02 -0.91 0.08 0.00 0.00 0.00 0.00 61.98 61.13 3kpn s VAL 82 Cb -0.14 -1.57 -0.03 0.00 0.00 0.00 0.00 36.38 34.65 3kpn s VAL 82 CO -0.05 0.51 -0.23 0.21 0.00 0.00 0.00 175.10 175.54 3kpn s ASN 83 N 0.13 2.75 0.02 3.32 3.84 0.39 -0.45 114.94 124.94 3kpn s ASN 83 Ca -0.10 -0.57 -0.21 0.00 0.21 0.00 0.00 52.86 52.19 3kpn s ASN 83 Cb -0.15 -0.23 0.05 0.00 -0.55 0.00 0.00 41.25 40.37 3kpn s ASN 83 CO 0.05 0.19 0.48 -2.28 -2.79 0.00 0.00 177.10 172.75 3kpn s HIS 84 N -0.84 -0.38 0.47 0.43 5.65 -1.26 -1.03 115.29 118.33 3kpn s HIS 84 Ca 0.09 0.49 0.26 0.00 0.25 0.00 0.00 55.06 56.15 3kpn s HIS 84 Cb -0.09 0.28 1.31 0.00 -1.18 0.00 0.00 32.58 32.89 3kpn s HIS 84 CO 0.02 -0.57 1.83 -0.24 -0.65 0.00 0.00 174.74 175.13 3kpn h VAL 85 N 3.08 0.53 0.00 0.89 3.04 -1.96 0.13 116.25 121.97 3kpn h VAL 85 Ca -0.30 -0.07 0.00 0.00 -1.01 0.00 0.00 66.70 65.32 3kpn h VAL 85 Cb 1.19 0.32 0.00 0.00 -2.01 0.00 0.00 31.29 30.79 3kpn h VAL 85 CO 0.41 0.04 0.00 0.71 -1.01 0.00 0.00 177.57 177.72 3kpn h THR 86 N 0.20 0.00 -3.28 3.17 1.35 -1.92 -3.43 112.91 109.00 3kpn h THR 86 Ca 0.52 -0.42 -0.62 0.00 -0.55 0.00 0.00 66.41 65.34 3kpn h THR 86 Cb 1.68 1.30 -0.17 0.00 -1.73 0.00 0.00 68.15 69.23 3kpn h THR 86 CO -0.13 0.00 -0.59 -0.76 -0.25 0.00 0.00 175.52 173.79 3kpn s LEU 87 N -5.37 3.69 0.19 3.87 1.43 0.47 -5.01 118.68 117.95 3kpn s LEU 87 Ca 0.03 0.05 -0.02 0.00 -1.03 0.00 0.00 54.13 53.16 3kpn s LEU 87 Cb 0.09 -1.92 0.11 0.00 0.03 0.00 0.00 46.19 44.50 3kpn s LEU 87 CO 0.49 0.19 1.49 -1.28 0.23 0.00 0.00 176.35 177.47 3kpn h SER 88 N 6.59 0.55 -4.40 2.29 0.87 -1.85 -3.42 113.55 114.19 3kpn h SER 88 Ca -0.36 -0.31 -0.27 0.00 -1.23 0.00 0.00 61.79 59.61 3kpn h SER 88 Cb 1.17 -0.16 -0.15 0.00 -0.44 0.00 0.00 62.40 62.83 3kpn h SER 88 CO 0.68 1.03 -0.69 -1.10 -0.53 0.00 0.00 176.83 176.22 3kpn s GLN 89 N -3.87 1.00 0.38 2.24 1.11 -1.26 -5.12 119.66 114.13 3kpn s GLN 89 Ca -0.07 -1.44 -0.28 0.00 0.01 0.00 0.00 55.36 53.58 3kpn s GLN 89 Cb 0.11 -0.34 -0.11 0.00 -1.01 0.00 0.00 33.01 31.67 3kpn s GLN 89 CO 0.84 -0.04 1.46 -2.14 0.01 0.00 0.00 175.29 175.42 3kpn s PRO 90 N -3.84 4.09 -0.19 2.91 0.02 -1.26 -4.92 135.00 131.81 3kpn s PRO 90 Ca 0.18 2.52 -0.15 0.00 0.02 0.00 0.00 61.00 63.57 3kpn s PRO 90 Cb 0.05 -2.94 -0.04 0.00 0.02 0.00 0.00 34.50 31.58 3kpn s PRO 90 CO -0.00 -0.53 0.36 0.21 -0.33 0.00 0.00 177.00 176.71 3kpn s LYS 91 N -2.11 4.19 -0.22 5.54 2.20 0.41 -4.87 119.74 124.89 3kpn s LYS 91 Ca 0.53 0.15 -0.10 0.00 -0.36 0.00 0.00 55.97 56.19 3kpn s LYS 91 Cb -0.46 -3.51 -0.05 0.00 -1.51 0.00 0.00 37.83 32.31 3kpn s LYS 91 CO 0.61 0.04 0.13 0.42 -0.36 0.00 0.00 175.35 176.19 3kpn s ILE 92 N 1.08 5.26 -0.19 5.43 1.01 -1.26 -0.80 121.20 131.73 3kpn s ILE 92 Ca 0.18 0.14 0.00 0.00 0.00 0.00 0.00 60.65 60.97 3kpn s ILE 92 Cb -0.14 -3.42 0.02 0.00 0.01 0.00 0.00 42.46 38.92 3kpn s ILE 92 CO 0.07 0.39 -0.17 -0.69 0.00 0.00 0.00 174.94 174.54 3kpn s VAL 93 N 0.74 2.25 0.32 2.92 1.01 0.56 -4.98 120.40 123.23 3kpn s VAL 93 Ca 0.07 -0.92 -0.27 0.00 0.00 0.00 0.00 61.98 60.86 3kpn s VAL 93 Cb -0.13 -1.98 -0.09 0.00 0.00 0.00 0.00 36.38 34.18 3kpn s VAL 93 CO 0.02 0.49 1.01 -0.54 0.00 0.00 0.00 175.10 176.08 3kpn s LYS 94 N 1.30 4.52 0.01 2.72 1.02 -1.26 -0.24 119.74 127.81 3kpn s LYS 94 Ca 0.04 1.53 -0.30 0.00 0.02 0.00 0.00 55.97 57.26 3kpn s LYS 94 Cb -0.14 -2.89 -0.05 0.00 -0.52 0.00 0.00 37.83 34.23 3kpn s LYS 94 CO -0.11 0.18 1.22 -0.46 -0.92 0.00 0.00 175.35 175.25 3kpn s TRP 95 N -1.45 3.29 -0.20 3.18 -0.00 0.15 -4.84 118.94 119.06 3kpn s TRP 95 Ca 0.50 1.22 -0.01 0.00 -0.00 0.00 0.00 56.10 57.81 3kpn s TRP 95 Cb -0.24 -3.44 0.06 0.00 -0.00 0.00 0.00 33.47 29.84 3kpn s TRP 95 CO 0.30 -1.40 -0.01 0.34 -0.00 0.00 0.00 176.95 176.17 3kpn s ASP 96 N 1.30 3.19 0.24 5.86 -1.08 -1.26 -4.71 116.67 120.20 3kpn s ASP 96 Ca 0.58 -0.89 0.15 0.00 -0.52 0.00 0.00 52.55 51.87 3kpn s ASP 96 Cb -0.28 -0.86 0.83 0.00 -1.46 0.00 0.00 42.92 41.15 3kpn s ASP 96 CO 0.26 -0.25 1.45 -2.11 0.52 0.00 0.00 175.17 175.04 3kpn n ARG 97 N 4.88 0.10 -0.80 4.34 1.85 -1.26 -0.73 116.66 125.04 3kpn n ARG 97 Ca -0.11 0.59 0.07 0.00 -1.00 0.00 0.00 57.85 57.41 3kpn n ARG 97 Cb 0.46 -1.85 0.38 0.00 -1.05 0.00 0.00 32.46 30.40 3kpn n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3kpn n ASP 98 N -2.03 5.34 0.00 2.89 8.00 -1.26 -4.85 116.55 124.64 3kpn n ASP 98 Ca -0.01 -2.78 0.00 0.00 0.71 0.00 0.00 54.79 52.71 3kpn n ASP 98 Cb 0.05 -0.65 0.00 0.00 -0.02 0.00 0.00 41.12 40.50 3kpn n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04