#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kpm s GLN 2 N 0.00 1.45 -0.13 0.38 -0.21 -1.26 -4.65 119.66 115.25 3kpm s GLN 2 Ca 0.00 -0.41 0.03 0.00 0.02 0.00 0.00 55.36 54.99 3kpm s GLN 2 Cb 0.00 -1.26 0.00 0.00 1.00 0.00 0.00 33.01 32.75 3kpm s GLN 2 CO 0.00 0.10 -0.21 1.03 -2.12 0.00 0.00 175.29 174.09 3kpm s ARG 3 N 0.39 3.08 0.32 2.91 0.52 0.59 -4.95 118.95 121.82 3kpm s ARG 3 Ca -0.08 -0.84 -0.26 0.00 -0.52 0.00 0.00 55.73 54.02 3kpm s ARG 3 Cb -0.13 -2.43 -0.10 0.00 0.52 0.00 0.00 34.95 32.82 3kpm s ARG 3 CO 0.02 0.08 0.95 -0.08 0.02 0.00 0.00 175.30 176.29 3kpm s THR 4 N 0.61 4.16 0.29 0.02 -1.32 -1.26 -1.59 115.64 116.55 3kpm s THR 4 Ca -0.11 1.81 -0.29 0.00 -1.21 0.00 0.00 61.69 61.88 3kpm s THR 4 Cb -0.16 -4.01 -0.10 0.00 -1.51 0.00 0.00 72.50 66.72 3kpm s THR 4 CO 0.03 0.16 1.30 -2.16 -2.21 0.00 0.00 174.62 171.74 3kpm s PRO 5 N -2.01 4.38 0.40 7.08 0.04 -1.26 -4.33 135.00 139.29 3kpm s PRO 5 Ca 0.50 2.16 -0.23 0.00 0.04 0.00 0.00 61.00 63.46 3kpm s PRO 5 Cb -0.20 -3.11 -0.10 0.00 0.04 0.00 0.00 34.50 31.13 3kpm s PRO 5 CO 0.25 -0.19 0.97 0.15 0.04 0.00 0.00 177.00 178.22 3kpm s LYS 6 N -1.29 4.30 -0.04 4.56 1.02 0.50 -4.92 119.74 123.87 3kpm s LYS 6 Ca 0.51 1.26 0.01 0.00 0.02 0.00 0.00 55.97 57.77 3kpm s LYS 6 Cb -0.39 -2.42 0.02 0.00 -0.52 0.00 0.00 37.83 34.52 3kpm s LYS 6 CO 0.48 0.02 -0.03 0.42 -0.92 0.00 0.00 175.35 175.31 3kpm s ILE 7 N -1.91 0.45 -0.03 2.17 1.01 -1.26 -1.96 121.20 119.67 3kpm s ILE 7 Ca 0.58 -0.08 0.03 0.00 0.00 0.00 0.00 60.65 61.18 3kpm s ILE 7 Cb -0.15 -0.49 0.00 0.00 0.01 0.00 0.00 42.46 41.83 3kpm s ILE 7 CO 0.19 0.21 -0.11 -1.10 0.00 0.00 0.00 174.94 174.12 3kpm s GLN 8 N 0.93 1.24 -0.10 2.79 -0.21 -0.46 -5.00 119.66 118.85 3kpm s GLN 8 Ca -0.11 -0.38 0.04 0.00 0.02 0.00 0.00 55.36 54.92 3kpm s GLN 8 Cb -0.14 -1.11 0.00 0.00 1.00 0.00 0.00 33.01 32.76 3kpm s GLN 8 CO -0.00 0.13 -0.23 0.08 -2.12 0.00 0.00 175.29 173.15 3kpm s VAL 9 N 0.23 1.98 0.13 1.09 1.01 -1.26 -0.71 120.40 122.87 3kpm s VAL 9 Ca -0.05 -0.97 -0.26 0.00 0.00 0.00 0.00 61.98 60.71 3kpm s VAL 9 Cb -0.10 -1.72 0.07 0.00 0.00 0.00 0.00 36.38 34.62 3kpm s VAL 9 CO 0.01 0.54 0.97 -0.72 0.00 0.00 0.00 175.10 175.90 3kpm s TYR 10 N 0.42 -0.15 0.18 5.22 1.13 -0.51 -4.56 117.35 119.09 3kpm s TYR 10 Ca -0.17 -0.13 0.04 0.00 -1.41 0.00 0.00 57.07 55.39 3kpm s TYR 10 Cb -0.18 0.63 -0.03 0.00 -1.10 0.00 0.00 41.96 41.28 3kpm s TYR 10 CO 0.07 -0.78 0.26 -1.54 -2.51 0.00 0.00 175.55 171.05 3kpm s SER 11 N -2.90 6.07 0.12 -0.18 1.04 -1.26 0.21 113.70 116.80 3kpm s SER 11 Ca 0.12 0.04 -0.15 0.00 0.48 0.00 0.00 55.95 56.43 3kpm s SER 11 Cb -0.01 -1.74 -0.02 0.00 0.10 0.00 0.00 66.02 64.35 3kpm s SER 11 CO 0.01 0.02 1.59 -0.09 0.98 0.00 0.00 173.24 175.75 3kpm h ARG 12 N 1.94 0.67 -6.28 4.02 2.43 -1.62 -3.45 114.38 112.09 3kpm h ARG 12 Ca -0.49 -0.20 -0.60 0.00 -0.81 0.00 0.00 59.98 57.88 3kpm h ARG 12 Cb 1.21 -0.07 -0.13 0.00 -0.42 0.00 0.00 29.97 30.55 3kpm h ARG 12 CO 0.65 0.74 -0.74 -1.01 -1.51 0.00 0.00 179.97 178.11 3kpm s HIS 13 N -5.10 2.42 0.26 2.20 3.76 -1.26 -5.04 115.29 112.54 3kpm s HIS 13 Ca -0.13 -0.30 -0.30 0.00 -0.15 0.00 0.00 55.06 54.19 3kpm s HIS 13 Cb 0.10 -1.08 -0.14 0.00 1.11 0.00 0.00 32.58 32.56 3kpm s HIS 13 CO 0.78 0.65 1.15 -2.30 -0.85 0.00 0.00 174.74 174.17 3kpm n PRO 14 N -0.52 1.52 -2.33 8.40 -0.02 -1.26 -4.88 135.00 135.91 3kpm n PRO 14 Ca -0.07 0.54 -0.41 0.00 -2.02 0.00 0.00 63.50 61.54 3kpm n PRO 14 Cb 0.59 -2.01 -0.03 0.00 -0.02 0.00 0.00 33.50 32.03 3kpm n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kpm s ALA 15 N -0.69 3.46 -0.08 3.55 0.00 -1.26 -5.03 121.76 121.72 3kpm s ALA 15 Ca 0.63 0.99 -0.03 0.00 0.00 0.00 0.00 51.96 53.56 3kpm s ALA 15 Cb -0.71 -3.44 0.04 0.00 0.00 0.00 0.00 23.12 19.01 3kpm s ALA 15 CO 0.57 -0.43 0.08 -2.00 0.00 0.00 0.00 175.76 173.97 3kpm s GLU 16 N -0.05 -0.04 0.12 0.00 2.12 -1.26 -5.12 118.70 114.47 3kpm s GLU 16 Ca 0.55 0.28 -0.35 0.00 0.36 0.00 0.00 54.97 55.81 3kpm s GLU 16 Cb -0.34 -0.81 -0.15 0.00 0.26 0.00 0.00 34.13 33.09 3kpm s GLU 16 CO 0.36 -0.41 1.45 0.09 -0.54 0.00 0.00 175.26 176.21 3kpm n ASN 17 N 5.30 2.31 0.00 -1.70 3.02 -1.26 -1.03 115.26 121.89 3kpm n ASN 17 Ca -0.04 1.10 0.00 0.00 -0.03 0.00 0.00 54.58 55.61 3kpm n ASN 17 Cb 0.50 -1.30 0.00 0.00 -0.61 0.00 0.00 39.78 38.37 3kpm n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3kpm n GLY 18 N 2.93 0.89 3.41 7.41 0.00 0.86 -4.99 105.19 115.70 3kpm n GLY 18 Ca 0.18 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.84 3kpm n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3kpm s LYS 19 N -0.18 3.56 0.37 1.61 2.47 -0.20 -4.97 119.74 122.40 3kpm s LYS 19 Ca 0.00 -0.53 -0.28 0.00 -1.56 0.00 0.00 55.97 53.60 3kpm s LYS 19 Cb 0.00 -3.15 -0.11 0.00 -1.46 0.00 0.00 37.83 33.11 3kpm s LYS 19 CO 0.00 -0.12 1.46 0.45 0.16 0.00 0.00 175.35 177.30 3kpm s SER 20 N 1.37 6.39 0.02 1.43 0.15 -1.26 -4.14 113.70 117.66 3kpm s SER 20 Ca 0.05 3.00 -0.00 0.00 0.70 0.00 0.00 55.95 59.70 3kpm s SER 20 Cb -0.15 -2.67 0.00 0.00 -1.71 0.00 0.00 66.02 61.50 3kpm s SER 20 CO 0.01 -0.83 0.03 -3.20 1.20 0.00 0.00 173.24 170.45 3kpm n ASN 21 N 0.49 -0.08 -4.14 5.45 2.85 0.15 -4.97 115.26 115.01 3kpm n ASN 21 Ca 0.01 -1.09 -0.27 0.00 -0.11 0.00 0.00 54.58 53.12 3kpm n ASN 21 Cb 0.40 0.14 -0.16 0.00 1.24 0.00 0.00 39.78 41.40 3kpm n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3kpm s PHE 22 N -5.79 1.84 -0.20 1.20 0.40 -1.26 -1.41 117.98 112.75 3kpm s PHE 22 Ca 0.01 -0.57 -0.14 0.00 -0.60 0.00 0.00 56.93 55.63 3kpm s PHE 22 Cb -0.00 -1.24 -0.04 0.00 0.51 0.00 0.00 43.02 42.24 3kpm s PHE 22 CO 0.01 -0.21 0.32 -1.17 0.70 0.00 0.00 175.22 174.87 3kpm s LEU 23 N 0.12 4.17 -0.05 -0.37 2.96 0.21 -1.42 118.68 124.30 3kpm s LEU 23 Ca -0.06 0.42 0.05 0.00 -0.22 0.00 0.00 54.13 54.32 3kpm s LEU 23 Cb -0.13 -2.39 -0.02 0.00 0.50 0.00 0.00 46.19 44.15 3kpm s LEU 23 CO 0.03 -0.00 -0.19 0.20 -1.32 0.00 0.00 176.35 175.06 3kpm s ASN 24 N 0.91 3.57 -0.22 3.68 0.01 0.13 -1.93 114.94 121.09 3kpm s ASN 24 Ca 0.16 -0.34 0.01 0.00 -0.71 0.00 0.00 52.86 51.97 3kpm s ASN 24 Cb -0.14 -0.77 0.05 0.00 0.41 0.00 0.00 41.25 40.81 3kpm s ASN 24 CO 0.06 0.30 -0.07 0.00 -1.51 0.00 0.00 177.10 175.88 3kpm s TYR 26 N 1.40 3.19 -0.13 0.00 5.04 0.11 -0.96 117.35 126.00 3kpm s TYR 26 Ca -0.04 -0.07 -0.01 0.00 -2.44 0.00 0.00 57.07 54.50 3kpm s TYR 26 Cb -0.18 -2.36 -0.02 0.00 0.35 0.00 0.00 41.96 39.75 3kpm s TYR 26 CO -0.07 -0.24 -0.09 0.14 -1.34 0.00 0.00 175.55 173.95 3kpm s VAL 27 N 1.72 3.39 0.16 3.14 -7.23 -0.42 -1.35 120.40 119.82 3kpm s VAL 27 Ca 0.07 -0.54 -0.11 0.00 -1.81 0.00 0.00 61.98 59.59 3kpm s VAL 27 Cb -0.16 -2.45 0.00 0.00 0.56 0.00 0.00 36.38 34.33 3kpm s VAL 27 CO 0.09 0.52 0.33 -0.94 -0.31 0.00 0.00 175.10 174.79 3kpm s SER 28 N 0.26 -0.02 -0.17 4.85 1.04 -0.83 -0.86 113.70 117.98 3kpm s SER 28 Ca -0.07 -0.76 0.00 0.00 0.48 0.00 0.00 55.95 55.60 3kpm s SER 28 Cb -0.15 0.46 0.00 0.00 0.10 0.00 0.00 66.02 66.43 3kpm s SER 28 CO 0.04 -0.92 0.00 0.61 0.98 0.00 0.00 173.24 173.96 3kpm n GLY 29 N -0.23 0.52 3.83 7.32 0.00 -0.47 -0.37 105.19 115.79 3kpm n GLY 29 Ca -0.09 -0.41 -0.27 0.00 0.00 0.00 0.00 46.02 45.26 3kpm n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3kpm s PHE 30 N -1.97 3.25 -0.27 1.61 -0.12 -1.20 -4.41 117.98 114.87 3kpm s PHE 30 Ca 0.00 0.03 -0.19 0.00 -0.05 0.00 0.00 56.93 56.73 3kpm s PHE 30 Cb 0.00 -1.57 0.08 0.00 -0.63 0.00 0.00 43.02 40.90 3kpm s PHE 30 CO 0.00 0.52 0.69 -1.58 -0.05 0.00 0.00 175.22 174.80 3kpm s HIS 31 N -1.70 -0.96 0.43 3.49 2.46 -0.62 -1.00 115.29 117.39 3kpm s HIS 31 Ca 0.32 2.03 -0.07 0.00 0.47 0.00 0.00 55.06 57.81 3kpm s HIS 31 Cb -0.11 0.51 0.10 0.00 -0.13 0.00 0.00 32.58 32.95 3kpm s HIS 31 CO 0.25 -0.47 0.44 -0.35 -2.47 0.00 0.00 174.74 172.14 3kpm n PRO 32 N 3.79 -1.34 0.14 2.88 -0.04 -1.26 -0.30 135.00 138.87 3kpm n PRO 32 Ca -0.18 -0.70 0.04 0.00 -0.04 0.00 0.00 63.50 62.62 3kpm n PRO 32 Cb 0.58 -0.58 0.03 0.00 -0.04 0.00 0.00 33.50 33.49 3kpm n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3kpm h SER 33 N -1.30 0.00 -2.65 3.54 4.64 -1.99 -3.45 113.55 112.33 3kpm h SER 33 Ca -0.16 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.64 3kpm h SER 33 Cb 0.46 0.00 0.04 0.00 -0.31 0.00 0.00 62.40 62.60 3kpm h SER 33 CO 0.11 0.40 1.02 -1.81 -0.87 0.00 0.00 176.83 175.68 3kpm s ASP 34 N -6.28 6.47 -0.13 4.97 1.01 -1.26 -4.97 116.67 116.49 3kpm s ASP 34 Ca 0.03 2.72 -0.20 0.00 0.71 0.00 0.00 52.55 55.81 3kpm s ASP 34 Cb 0.07 -2.58 0.05 0.00 1.01 0.00 0.00 42.92 41.47 3kpm s ASP 34 CO 0.74 -0.94 0.51 -0.51 0.21 0.00 0.00 175.17 175.18 3kpm s ILE 35 N 1.98 0.01 -0.17 0.77 2.07 -1.26 -4.61 121.20 119.99 3kpm s ILE 35 Ca 0.76 -0.11 -0.01 0.00 -1.41 0.00 0.00 60.65 59.88 3kpm s ILE 35 Cb -0.46 -0.76 -0.01 0.00 0.13 0.00 0.00 42.46 41.37 3kpm s ILE 35 CO 0.33 -0.06 -0.11 -0.70 -1.91 0.00 0.00 174.94 172.49 3kpm s GLU 36 N -0.39 3.31 -0.08 3.50 2.12 -0.37 -5.00 118.70 121.79 3kpm s GLU 36 Ca -0.05 -0.69 0.01 0.00 0.36 0.00 0.00 54.97 54.59 3kpm s GLU 36 Cb -0.03 -2.76 0.02 0.00 0.26 0.00 0.00 34.13 31.62 3kpm s GLU 36 CO 0.03 -0.01 -0.07 0.08 -0.54 0.00 0.00 175.26 174.75 3kpm s VAL 37 N 0.93 0.85 -0.01 3.70 1.01 -1.26 -0.67 120.40 124.95 3kpm s VAL 37 Ca -0.02 -0.24 0.08 0.00 0.00 0.00 0.00 61.98 61.79 3kpm s VAL 37 Cb -0.15 -0.86 -0.02 0.00 0.00 0.00 0.00 36.38 35.35 3kpm s VAL 37 CO -0.01 0.32 -0.25 -1.81 0.00 0.00 0.00 175.10 173.35 3kpm s ASP 38 N 1.28 3.17 -0.11 3.32 1.01 0.11 -4.98 116.67 120.46 3kpm s ASP 38 Ca -0.04 -0.46 -0.11 0.00 0.71 0.00 0.00 52.55 52.65 3kpm s ASP 38 Cb -0.14 -0.38 -0.05 0.00 1.01 0.00 0.00 42.92 43.36 3kpm s ASP 38 CO -0.03 0.31 0.24 -0.76 0.21 0.00 0.00 175.17 175.15 3kpm s LEU 39 N -0.72 4.35 -0.05 1.23 1.43 -1.26 -0.41 118.68 123.25 3kpm s LEU 39 Ca 0.10 0.57 0.05 0.00 -1.03 0.00 0.00 54.13 53.82 3kpm s LEU 39 Cb -0.10 -2.28 -0.02 0.00 0.03 0.00 0.00 46.19 43.83 3kpm s LEU 39 CO -0.00 0.28 -0.20 -0.76 0.23 0.00 0.00 176.35 175.90 3kpm s LEU 40 N -0.49 2.38 -0.23 1.79 1.43 0.41 -0.67 118.68 123.30 3kpm s LEU 40 Ca 0.17 -0.37 -0.01 0.00 -1.03 0.00 0.00 54.13 52.89 3kpm s LEU 40 Cb -0.13 -1.46 0.02 0.00 0.03 0.00 0.00 46.19 44.65 3kpm s LEU 40 CO 0.05 0.29 -0.09 -0.75 0.23 0.00 0.00 176.35 176.08 3kpm s LYS 41 N -0.41 2.87 -1.58 1.70 2.20 0.01 -1.82 119.74 122.72 3kpm s LYS 41 Ca 0.04 -0.94 -0.12 0.00 -0.36 0.00 0.00 55.97 54.59 3kpm s LYS 41 Cb -0.12 -2.89 0.09 0.00 -1.51 0.00 0.00 37.83 33.40 3kpm s LYS 41 CO 0.02 -0.35 0.71 0.09 -0.36 0.00 0.00 175.35 175.45 3kpm n ASN 42 N 4.65 -2.62 0.00 1.43 3.02 0.80 -1.82 115.26 120.72 3kpm n ASN 42 Ca -0.17 -0.97 0.00 0.00 -0.03 0.00 0.00 54.58 53.41 3kpm n ASN 42 Cb 0.48 -3.07 0.00 0.00 -0.61 0.00 0.00 39.78 36.57 3kpm n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3kpm n GLY 43 N -1.64 1.90 3.77 7.41 0.00 -1.26 -5.04 105.19 110.34 3kpm n GLY 43 Ca -0.06 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.62 3kpm n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3kpm s GLU 44 N -0.38 3.13 0.09 1.61 2.02 -0.76 -5.01 118.70 119.40 3kpm s GLU 44 Ca 0.00 -0.37 -0.31 0.00 0.02 0.00 0.00 54.97 54.31 3kpm s GLU 44 Cb 0.00 -2.92 -0.09 0.00 0.10 0.00 0.00 34.13 31.23 3kpm s GLU 44 CO 0.00 0.70 1.61 0.50 0.02 0.00 0.00 175.26 178.09 3kpm s ARG 45 N -1.26 4.21 0.10 1.61 3.52 -1.26 -0.81 118.95 125.06 3kpm s ARG 45 Ca 0.18 2.31 -0.30 0.00 -0.13 0.00 0.00 55.73 57.78 3kpm s ARG 45 Cb -0.12 -3.49 -0.06 0.00 -1.56 0.00 0.00 34.95 29.73 3kpm s ARG 45 CO 0.07 -0.69 1.10 0.42 -0.81 0.00 0.00 175.30 175.40 3kpm s ILE 46 N 2.24 4.16 0.43 4.11 1.01 0.15 -4.89 121.20 128.41 3kpm s ILE 46 Ca 0.72 1.68 -0.13 0.00 0.00 0.00 0.00 60.65 62.92 3kpm s ILE 46 Cb -0.40 -4.08 -0.07 0.00 0.01 0.00 0.00 42.46 37.92 3kpm s ILE 46 CO 0.32 0.20 0.84 -1.61 0.00 0.00 0.00 174.94 174.69 3kpm s GLU 47 N 0.40 3.89 -1.51 2.79 2.02 -1.26 -4.33 118.70 120.70 3kpm s GLU 47 Ca 0.53 0.68 0.00 0.00 0.02 0.00 0.00 54.97 56.19 3kpm s GLU 47 Cb -0.27 -2.31 0.00 0.00 0.10 0.00 0.00 34.13 31.65 3kpm s GLU 47 CO 0.31 -0.07 0.00 1.63 0.02 0.00 0.00 175.26 177.15 3kpm n LYS 48 N -1.20 -1.17 -1.89 1.61 5.02 -1.26 -4.96 118.16 114.31 3kpm n LYS 48 Ca 0.04 0.91 -0.41 0.00 -2.02 0.00 0.00 58.31 56.83 3kpm n LYS 48 Cb 0.54 -5.17 -0.02 0.00 -0.02 0.00 0.00 35.03 30.36 3kpm n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3kpm s VAL 49 N -2.68 2.32 0.26 -0.18 1.01 -1.26 -5.00 120.40 114.87 3kpm s VAL 49 Ca 0.00 0.28 0.06 0.00 0.00 0.00 0.00 61.98 62.32 3kpm s VAL 49 Cb 0.00 -3.18 -0.03 0.00 0.00 0.00 0.00 36.38 33.17 3kpm s VAL 49 CO 0.00 0.05 0.31 -1.61 0.00 0.00 0.00 175.10 173.85 3kpm s GLU 50 N -0.89 3.18 0.07 2.72 2.02 -0.76 -4.93 118.70 120.12 3kpm s GLU 50 Ca 0.59 -0.92 -0.06 0.00 0.02 0.00 0.00 54.97 54.59 3kpm s GLU 50 Cb -0.45 -2.74 -0.01 0.00 0.10 0.00 0.00 34.13 31.03 3kpm s GLU 50 CO 0.50 0.36 0.12 -3.38 0.02 0.00 0.00 175.26 172.88 3kpm s HIS 51 N -2.07 0.26 0.81 1.61 -3.43 -1.26 -0.95 115.29 110.26 3kpm s HIS 51 Ca 0.35 -0.71 -0.12 0.00 -0.80 0.00 0.00 55.06 53.78 3kpm s HIS 51 Cb -0.08 -0.16 0.08 0.00 -1.43 0.00 0.00 32.58 30.98 3kpm s HIS 51 CO 0.28 -0.48 1.10 -1.54 -2.00 0.00 0.00 174.74 172.10 3kpm s SER 52 N -2.81 4.36 0.28 7.38 1.04 -0.34 -5.00 113.70 118.61 3kpm s SER 52 Ca 0.05 1.28 -0.29 0.00 0.48 0.00 0.00 55.95 57.46 3kpm s SER 52 Cb 0.05 -1.99 -0.09 0.00 0.10 0.00 0.00 66.02 64.09 3kpm s SER 52 CO -0.10 -2.05 1.04 -1.81 0.98 0.00 0.00 173.24 171.30 3kpm s ASP 53 N -3.90 7.34 0.01 7.02 1.01 -1.26 -4.77 116.67 122.12 3kpm s ASP 53 Ca 0.61 2.14 -0.35 0.00 0.71 0.00 0.00 52.55 55.66 3kpm s ASP 53 Cb -0.15 -2.62 -0.14 0.00 1.01 0.00 0.00 42.92 41.03 3kpm s ASP 53 CO 0.54 -0.08 1.68 -0.11 0.21 0.00 0.00 175.17 177.42 3kpm n LEU 54 N 1.14 2.99 -4.20 1.23 7.94 -1.26 -4.94 117.00 119.90 3kpm n LEU 54 Ca -0.01 1.04 -0.13 0.00 -1.11 0.00 0.00 56.01 55.80 3kpm n LEU 54 Cb 0.46 -1.35 -0.09 0.00 0.53 0.00 0.00 43.42 42.97 3kpm n LEU 54 CO 0.52 -0.30 -0.16 -0.55 -1.11 0.00 0.00 177.39 175.78 3kpm s SER 55 N 2.33 0.50 0.09 1.96 0.15 -1.22 -5.05 113.70 112.46 3kpm s SER 55 Ca 0.87 -1.44 -0.08 0.00 0.70 0.00 0.00 55.95 56.00 3kpm s SER 55 Cb -0.76 0.45 -0.01 0.00 -1.71 0.00 0.00 66.02 64.00 3kpm s SER 55 CO 0.47 -0.93 0.18 0.72 1.20 0.00 0.00 173.24 174.87 3kpm s PHE 56 N -3.94 0.20 0.74 3.44 -0.71 -1.26 -1.29 117.98 115.15 3kpm s PHE 56 Ca 0.38 -0.63 -0.05 0.00 -1.04 0.00 0.00 56.93 55.58 3kpm s PHE 56 Cb 0.05 -0.09 0.11 0.00 -1.21 0.00 0.00 43.02 41.88 3kpm s PHE 56 CO 0.16 -0.54 1.03 -1.12 -1.34 0.00 0.00 175.22 173.41 3kpm s SER 57 N -2.87 4.38 0.45 1.98 0.01 0.43 -4.92 113.70 113.16 3kpm s SER 57 Ca 0.06 0.05 0.31 0.00 1.31 0.00 0.00 55.95 57.68 3kpm s SER 57 Cb 0.05 -0.52 1.50 0.00 0.21 0.00 0.00 66.02 67.27 3kpm s SER 57 CO -0.10 -1.85 1.94 0.50 0.41 0.00 0.00 173.24 174.13 3kpm h LYS 58 N -0.68 0.00 -0.45 12.44 3.11 -2.03 0.90 116.57 129.87 3kpm h LYS 58 Ca -0.41 0.00 0.00 0.00 -2.81 0.00 0.00 60.65 57.43 3kpm h LYS 58 Cb 1.28 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 32.51 3kpm h LYS 58 CO 0.48 0.00 0.00 -0.40 -2.81 0.00 0.00 179.45 176.72 3kpm n ASP 59 N -2.66 2.38 0.00 4.20 5.75 -1.26 -4.93 116.55 120.04 3kpm n ASP 59 Ca -0.01 -2.04 0.00 0.00 -0.01 0.00 0.00 54.79 52.74 3kpm n ASP 59 Cb 0.15 -0.31 0.00 0.00 -1.03 0.00 0.00 41.12 39.94 3kpm n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3kpm n TRP 60 N 0.73 0.00 -2.72 2.11 7.02 0.31 -5.01 117.44 119.88 3kpm n TRP 60 Ca 0.14 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.26 3kpm n TRP 60 Cb 0.39 -0.13 -0.06 0.00 -2.42 0.00 0.00 31.31 29.09 3kpm n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3kpm s SER 61 N -3.19 7.17 0.43 -0.99 1.04 -1.26 -4.69 113.70 112.20 3kpm s SER 61 Ca 0.00 1.88 -0.12 0.00 0.48 0.00 0.00 55.95 58.20 3kpm s SER 61 Cb 0.00 -2.58 -0.07 0.00 0.10 0.00 0.00 66.02 63.48 3kpm s SER 61 CO 0.00 -0.20 0.81 -0.36 0.98 0.00 0.00 173.24 174.48 3kpm s PHE 62 N -1.67 3.47 0.01 5.02 0.08 -0.17 -0.43 117.98 124.30 3kpm s PHE 62 Ca 0.53 1.12 -0.05 0.00 0.12 0.00 0.00 56.93 58.65 3kpm s PHE 62 Cb -0.19 -2.51 -0.01 0.00 -0.57 0.00 0.00 43.02 39.75 3kpm s PHE 62 CO 0.24 -0.17 0.08 1.52 -0.10 0.00 0.00 175.22 176.79 3kpm s TYR 63 N -2.44 0.12 -0.05 0.36 -0.85 -0.41 -1.36 117.35 112.71 3kpm s TYR 63 Ca 0.53 -0.27 -0.07 0.00 -0.52 0.00 0.00 57.07 56.73 3kpm s TYR 63 Cb -0.10 -0.10 0.01 0.00 0.38 0.00 0.00 41.96 42.16 3kpm s TYR 63 CO 0.32 -0.25 0.19 -0.51 -1.52 0.00 0.00 175.55 173.77 3kpm s LEU 64 N -1.40 1.30 -0.19 -3.49 1.43 -0.04 -3.40 118.68 112.88 3kpm s LEU 64 Ca -0.15 0.23 -0.05 0.00 -1.03 0.00 0.00 54.13 53.14 3kpm s LEU 64 Cb -0.08 0.71 -0.02 0.00 0.03 0.00 0.00 46.19 46.82 3kpm s LEU 64 CO 0.01 -0.16 -0.01 -0.22 0.23 0.00 0.00 176.35 176.19 3kpm s LEU 65 N -0.34 3.20 -0.11 1.79 2.96 -1.26 -1.30 118.68 123.61 3kpm s LEU 65 Ca -0.04 -0.22 -0.03 0.00 -0.22 0.00 0.00 54.13 53.62 3kpm s LEU 65 Cb -0.03 -1.80 -0.03 0.00 0.50 0.00 0.00 46.19 44.82 3kpm s LEU 65 CO 0.01 0.07 0.00 -0.31 -1.32 0.00 0.00 176.35 174.80 3kpm s TYR 66 N 0.95 3.15 -0.03 5.38 1.51 -0.13 -1.20 117.35 126.98 3kpm s TYR 66 Ca 0.01 0.08 -0.17 0.00 -1.01 0.00 0.00 57.07 55.98 3kpm s TYR 66 Cb -0.14 -1.86 0.03 0.00 -0.11 0.00 0.00 41.96 39.88 3kpm s TYR 66 CO 0.02 0.33 0.36 1.52 -1.11 0.00 0.00 175.55 176.67 3kpm s TYR 67 N -0.48 -0.26 0.01 2.71 1.13 -0.12 -0.49 117.35 119.85 3kpm s TYR 67 Ca 0.09 0.43 -0.17 0.00 -1.41 0.00 0.00 57.07 56.00 3kpm s TYR 67 Cb -0.12 0.14 0.03 0.00 -1.10 0.00 0.00 41.96 40.91 3kpm s TYR 67 CO 0.02 -0.41 0.37 -0.08 -2.51 0.00 0.00 175.55 172.94 3kpm s THR 68 N -1.22 0.06 0.29 -3.49 -1.32 -0.81 -1.83 115.64 107.31 3kpm s THR 68 Ca -0.12 -0.47 -0.29 0.00 -1.21 0.00 0.00 61.69 59.59 3kpm s THR 68 Cb -0.04 -0.81 -0.10 0.00 -1.51 0.00 0.00 72.50 70.04 3kpm s THR 68 CO 0.05 -0.26 1.21 -1.61 -2.21 0.00 0.00 174.62 171.80 3kpm s GLU 69 N -1.88 4.49 -0.04 7.08 2.02 -1.26 -0.62 118.70 128.49 3kpm s GLU 69 Ca -0.09 2.01 -0.23 0.00 0.02 0.00 0.00 54.97 56.68 3kpm s GLU 69 Cb -0.03 -3.14 0.05 0.00 0.10 0.00 0.00 34.13 31.11 3kpm s GLU 69 CO 0.01 -0.02 0.50 -0.59 0.02 0.00 0.00 175.26 175.19 3kpm s PHE 70 N -1.02 -0.43 -0.44 1.61 -0.71 -0.50 -4.84 117.98 111.65 3kpm s PHE 70 Ca 0.48 0.74 -0.02 0.00 -1.04 0.00 0.00 56.93 57.09 3kpm s PHE 70 Cb -0.36 0.26 0.12 0.00 -1.21 0.00 0.00 43.02 41.83 3kpm s PHE 70 CO 0.46 -0.50 0.23 0.99 -1.34 0.00 0.00 175.22 175.06 3kpm s THR 71 N -1.21 3.19 0.47 -4.49 2.01 -1.26 0.34 115.64 114.69 3kpm s THR 71 Ca -0.12 -2.33 -0.24 0.00 0.31 0.00 0.00 61.69 59.31 3kpm s THR 71 Cb -0.03 -3.19 -0.07 0.00 0.01 0.00 0.00 72.50 69.23 3kpm s THR 71 CO 0.07 -0.72 1.36 -2.16 -0.69 0.00 0.00 174.62 172.48 3kpm s PRO 72 N 0.82 3.59 0.41 4.92 0.04 -1.26 -4.74 135.00 138.78 3kpm s PRO 72 Ca 0.11 2.26 0.04 0.00 0.04 0.00 0.00 61.00 63.44 3kpm s PRO 72 Cb -0.22 -2.54 -0.03 0.00 0.04 0.00 0.00 34.50 31.75 3kpm s PRO 72 CO -0.04 -0.84 0.11 0.95 0.04 0.00 0.00 177.00 177.22 3kpm s THR 73 N -1.27 0.71 0.19 1.26 -4.23 -1.26 -0.10 115.64 110.93 3kpm s THR 73 Ca 0.63 -2.00 -0.03 0.00 -1.18 0.00 0.00 61.69 59.12 3kpm s THR 73 Cb -0.40 -2.37 -0.07 0.00 1.34 0.00 0.00 72.50 71.01 3kpm s THR 73 CO 0.50 0.00 1.49 -0.08 -0.54 0.00 0.00 174.62 175.99 3kpm h GLU 74 N 1.77 0.52 0.12 3.99 4.22 -1.97 -3.35 114.58 119.87 3kpm h GLU 74 Ca -0.37 -0.35 -0.34 0.00 0.08 0.00 0.00 59.36 58.38 3kpm h GLU 74 Cb 1.28 0.05 -0.02 0.00 0.50 0.00 0.00 28.75 30.56 3kpm h GLU 74 CO 0.60 0.96 -1.85 1.57 -2.18 0.00 0.00 179.01 178.11 3kpm h LYS 75 N 0.39 0.25 -6.67 1.92 2.10 -2.02 -3.47 116.57 109.07 3kpm h LYS 75 Ca -0.00 -0.43 -0.53 0.00 -2.00 0.00 0.00 60.65 57.70 3kpm h LYS 75 Cb 1.14 0.16 0.04 0.00 -0.90 0.00 0.00 32.23 32.66 3kpm h LYS 75 CO 0.11 1.11 0.71 -0.51 -2.00 0.00 0.00 179.45 178.88 3kpm s ASP 76 N -6.94 6.79 -0.14 7.07 1.01 -1.26 -5.01 116.67 118.19 3kpm s ASP 76 Ca -0.17 2.48 -0.05 0.00 0.71 0.00 0.00 52.55 55.52 3kpm s ASP 76 Cb 0.07 -2.61 -0.04 0.00 1.01 0.00 0.00 42.92 41.35 3kpm s ASP 76 CO 0.81 -0.62 0.03 -1.61 0.21 0.00 0.00 175.17 173.99 3kpm s GLU 77 N 0.15 3.54 0.20 8.23 2.02 -1.26 -4.73 118.70 126.86 3kpm s GLU 77 Ca 0.60 -0.37 0.11 0.00 0.02 0.00 0.00 54.97 55.33 3kpm s GLU 77 Cb -0.39 -3.02 -0.04 0.00 0.10 0.00 0.00 34.13 30.77 3kpm s GLU 77 CO 0.37 0.47 -0.22 0.71 0.02 0.00 0.00 175.26 176.61 3kpm s TYR 78 N -0.21 2.22 0.22 1.61 2.02 -1.26 -0.14 117.35 121.81 3kpm s TYR 78 Ca 0.07 -0.37 -0.22 0.00 -0.37 0.00 0.00 57.07 56.17 3kpm s TYR 78 Cb -0.12 -1.08 0.04 0.00 -0.40 0.00 0.00 41.96 40.41 3kpm s TYR 78 CO 0.02 0.51 0.69 0.00 -1.57 0.00 0.00 175.55 175.20 3kpm s ALA 79 N -1.88 -1.41 -0.05 3.71 0.00 -0.75 -0.27 121.76 121.10 3kpm s ALA 79 Ca 0.22 0.07 0.05 0.00 0.00 0.00 0.00 51.96 52.30 3kpm s ALA 79 Cb -0.07 0.84 -0.01 0.00 0.00 0.00 0.00 23.12 23.88 3kpm s ALA 79 CO 0.10 -0.92 -0.22 0.00 0.00 0.00 0.00 175.76 174.72 3kpm s ARG 81 N -0.08 3.05 -0.04 0.00 3.52 0.46 -0.70 118.95 125.16 3kpm s ARG 81 Ca -0.04 -0.83 0.04 0.00 -0.13 0.00 0.00 55.73 54.77 3kpm s ARG 81 Cb -0.13 -2.49 -0.00 0.00 -1.56 0.00 0.00 34.95 30.77 3kpm s ARG 81 CO 0.03 -0.04 -0.16 0.08 -0.81 0.00 0.00 175.30 174.40 3kpm s VAL 82 N 0.89 1.36 0.06 7.11 1.01 -0.09 -0.71 120.40 130.03 3kpm s VAL 82 Ca -0.05 -0.69 0.06 0.00 0.00 0.00 0.00 61.98 61.31 3kpm s VAL 82 Cb -0.15 -1.17 -0.03 0.00 0.00 0.00 0.00 36.38 35.03 3kpm s VAL 82 CO -0.03 0.39 -0.16 0.21 0.00 0.00 0.00 175.10 175.51 3kpm s ASN 83 N 0.01 1.95 0.15 3.32 3.84 0.15 -0.40 114.94 123.95 3kpm s ASN 83 Ca -0.03 -0.55 -0.21 0.00 0.21 0.00 0.00 52.86 52.29 3kpm s ASN 83 Cb -0.11 -0.11 0.06 0.00 -0.55 0.00 0.00 41.25 40.54 3kpm s ASN 83 CO 0.02 0.03 0.53 -2.28 -2.79 0.00 0.00 177.10 172.61 3kpm s HIS 84 N -1.00 -0.42 0.53 0.43 5.65 -1.26 -1.24 115.29 117.97 3kpm s HIS 84 Ca 0.02 0.18 0.19 0.00 0.25 0.00 0.00 55.06 55.71 3kpm s HIS 84 Cb -0.09 0.45 1.32 0.00 -1.18 0.00 0.00 32.58 33.09 3kpm s HIS 84 CO 0.02 -0.80 2.10 -0.24 -0.65 0.00 0.00 174.74 175.18 3kpm h VAL 85 N 2.14 0.90 0.00 0.89 3.04 -1.95 -1.27 116.25 120.00 3kpm h VAL 85 Ca -0.34 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.35 3kpm h VAL 85 Cb 1.29 0.92 0.00 0.00 -2.01 0.00 0.00 31.29 31.49 3kpm h VAL 85 CO 0.41 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.32 3kpm n THR 86 N -4.47 0.61 -4.13 3.17 -2.24 -1.26 -4.70 114.28 101.26 3kpm n THR 86 Ca 0.01 0.07 -0.35 0.00 -2.27 0.00 0.00 64.05 61.51 3kpm n THR 86 Cb 0.25 -0.82 -0.12 0.00 -2.10 0.00 0.00 70.33 67.54 3kpm n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3kpm s LEU 87 N -3.66 3.39 0.41 3.22 1.43 -0.48 -4.98 118.68 118.01 3kpm s LEU 87 Ca 0.09 -0.12 0.22 0.00 -1.03 0.00 0.00 54.13 53.29 3kpm s LEU 87 Cb 0.13 -1.85 0.59 0.00 0.03 0.00 0.00 46.19 45.08 3kpm s LEU 87 CO 0.43 0.11 1.68 0.77 0.23 0.00 0.00 176.35 179.58 3kpm h SER 88 N 7.15 0.00 -5.05 2.29 4.64 -1.84 -3.42 113.55 117.32 3kpm h SER 88 Ca -0.35 0.00 -0.15 0.00 -0.47 0.00 0.00 61.79 60.82 3kpm h SER 88 Cb 1.18 0.00 -0.19 0.00 -0.31 0.00 0.00 62.40 63.08 3kpm h SER 88 CO 0.63 0.23 -0.68 -1.10 -0.87 0.00 0.00 176.83 175.05 3kpm s GLN 89 N -3.35 0.40 0.35 4.77 -0.21 -1.26 -5.14 119.66 115.23 3kpm s GLN 89 Ca 0.03 -0.75 -0.29 0.00 0.02 0.00 0.00 55.36 54.38 3kpm s GLN 89 Cb 0.08 0.14 -0.11 0.00 1.00 0.00 0.00 33.01 34.12 3kpm s GLN 89 CO 0.67 -0.07 1.51 -2.14 -2.12 0.00 0.00 175.29 173.14 3kpm s PRO 90 N -2.09 4.11 -0.26 2.91 0.02 -1.26 -4.92 135.00 133.52 3kpm s PRO 90 Ca -0.10 2.57 -0.12 0.00 0.02 0.00 0.00 61.00 63.37 3kpm s PRO 90 Cb -0.05 -2.98 -0.05 0.00 0.02 0.00 0.00 34.50 31.44 3kpm s PRO 90 CO -0.03 -0.56 0.23 0.21 -0.33 0.00 0.00 177.00 176.53 3kpm s LYS 91 N -1.68 4.02 -0.23 5.54 2.20 0.46 -4.88 119.74 125.17 3kpm s LYS 91 Ca 0.55 -0.19 -0.08 0.00 -0.36 0.00 0.00 55.97 55.89 3kpm s LYS 91 Cb -0.47 -3.61 -0.04 0.00 -1.51 0.00 0.00 37.83 32.20 3kpm s LYS 91 CO 0.59 -0.11 0.10 0.42 -0.36 0.00 0.00 175.35 175.99 3kpm s ILE 92 N 1.56 4.82 -0.19 5.43 1.01 -1.26 -0.91 121.20 131.66 3kpm s ILE 92 Ca 0.10 -0.01 -0.01 0.00 0.00 0.00 0.00 60.65 60.73 3kpm s ILE 92 Cb -0.15 -3.23 0.00 0.00 0.01 0.00 0.00 42.46 39.09 3kpm s ILE 92 CO 0.08 0.37 -0.12 -0.69 0.00 0.00 0.00 174.94 174.58 3kpm s VAL 93 N 1.07 2.75 0.34 2.92 1.01 0.13 -4.97 120.40 123.65 3kpm s VAL 93 Ca 0.05 -0.71 -0.25 0.00 0.00 0.00 0.00 61.98 61.07 3kpm s VAL 93 Cb -0.14 -2.20 -0.10 0.00 0.00 0.00 0.00 36.38 33.94 3kpm s VAL 93 CO 0.04 0.49 0.94 -0.54 0.00 0.00 0.00 175.10 176.02 3kpm s LYS 94 N 1.24 4.51 0.00 2.72 1.02 -1.26 -0.83 119.74 127.14 3kpm s LYS 94 Ca 0.03 1.27 -0.30 0.00 0.02 0.00 0.00 55.97 56.99 3kpm s LYS 94 Cb -0.14 -2.68 -0.05 0.00 -0.52 0.00 0.00 37.83 34.44 3kpm s LYS 94 CO -0.06 0.22 1.29 -0.46 -0.92 0.00 0.00 175.35 175.43 3kpm s TRP 95 N -1.72 3.11 -0.13 3.18 -0.00 0.63 -4.87 118.94 119.13 3kpm s TRP 95 Ca 0.52 1.06 0.00 0.00 -0.00 0.00 0.00 56.10 57.68 3kpm s TRP 95 Cb -0.17 -3.53 0.02 0.00 -0.00 0.00 0.00 33.47 29.79 3kpm s TRP 95 CO 0.22 -1.82 -0.11 0.34 -0.00 0.00 0.00 176.95 175.57 3kpm s ASP 96 N 1.52 2.47 0.17 5.86 2.15 -1.26 -4.75 116.67 122.84 3kpm s ASP 96 Ca 0.60 -0.41 0.17 0.00 0.43 0.00 0.00 52.55 53.34 3kpm s ASP 96 Cb -0.29 -1.04 0.78 0.00 -0.30 0.00 0.00 42.92 42.07 3kpm s ASP 96 CO 0.26 -0.08 1.52 -2.11 -0.17 0.00 0.00 175.17 174.59 3kpm n ARG 97 N 4.84 0.10 -0.28 4.34 1.85 -1.26 -1.31 116.66 124.95 3kpm n ARG 97 Ca -0.15 0.45 0.09 0.00 -1.00 0.00 0.00 57.85 57.23 3kpm n ARG 97 Cb 0.50 -1.74 0.24 0.00 -1.05 0.00 0.00 32.46 30.41 3kpm n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3kpm n ASP 98 N -1.95 2.94 0.00 2.89 8.00 -1.26 -4.86 116.55 122.31 3kpm n ASP 98 Ca 0.01 -2.00 0.00 0.00 0.71 0.00 0.00 54.79 53.51 3kpm n ASP 98 Cb 0.13 -0.37 0.00 0.00 -0.02 0.00 0.00 41.12 40.86 3kpm n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04