#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qsf s ILE 1 N 0.00 5.12 -0.07 3.17 -1.09 -1.26 -5.10 121.20 121.96 1qsf s ILE 1 Ca 0.00 0.76 0.02 0.00 -2.23 0.00 0.00 60.65 59.21 1qsf s ILE 1 Cb 0.00 -3.69 0.01 0.00 -1.58 0.00 0.00 42.46 37.21 1qsf s ILE 1 CO 0.00 0.54 -0.14 -1.10 -1.23 0.00 0.00 174.94 173.01 1qsf s GLN 2 N -0.75 1.88 0.02 2.79 -0.21 -1.26 -4.36 119.66 117.76 1qsf s GLN 2 Ca 0.22 -0.47 0.06 0.00 0.02 0.00 0.00 55.36 55.19 1qsf s GLN 2 Cb -0.16 -1.52 -0.02 0.00 1.00 0.00 0.00 33.01 32.31 1qsf s GLN 2 CO 0.11 0.05 -0.17 1.03 -2.12 0.00 0.00 175.29 174.19 1qsf s ARG 3 N 0.62 1.26 -0.13 2.91 0.52 0.70 -4.95 118.95 119.88 1qsf s ARG 3 Ca -0.15 -0.75 -0.16 0.00 -0.52 0.00 0.00 55.73 54.15 1qsf s ARG 3 Cb -0.16 -1.28 -0.04 0.00 0.52 0.00 0.00 34.95 33.98 1qsf s ARG 3 CO 0.04 0.34 0.39 0.99 0.02 0.00 0.00 175.30 177.08 1qsf s THR 4 N -0.64 5.23 0.24 0.02 2.01 -1.26 -2.28 115.64 118.97 1qsf s THR 4 Ca 0.06 0.77 -0.31 0.00 0.31 0.00 0.00 61.69 62.51 1qsf s THR 4 Cb -0.08 -3.73 -0.12 0.00 0.01 0.00 0.00 72.50 68.59 1qsf s THR 4 CO 0.01 0.37 1.68 -2.16 -0.69 0.00 0.00 174.62 173.82 1qsf s PRO 5 N 0.48 4.12 -0.29 4.92 0.04 -1.26 -4.46 135.00 138.55 1qsf s PRO 5 Ca 0.22 2.60 -0.21 0.00 0.04 0.00 0.00 61.00 63.65 1qsf s PRO 5 Cb -0.14 -3.06 -0.01 0.00 0.04 0.00 0.00 34.50 31.33 1qsf s PRO 5 CO 0.08 -0.72 0.66 0.15 0.04 0.00 0.00 177.00 177.21 1qsf s LYS 6 N 0.63 3.98 -0.13 4.56 1.02 0.18 -4.85 119.74 125.13 1qsf s LYS 6 Ca 0.71 0.43 -0.10 0.00 0.02 0.00 0.00 55.97 57.04 1qsf s LYS 6 Cb -0.49 -3.70 -0.05 0.00 -0.52 0.00 0.00 37.83 33.07 1qsf s LYS 6 CO 0.37 -0.54 0.20 0.42 -0.92 0.00 0.00 175.35 174.88 1qsf s ILE 7 N 2.64 5.39 -0.04 2.17 1.01 -1.26 -1.41 121.20 129.69 1qsf s ILE 7 Ca 0.27 0.35 -0.01 0.00 0.00 0.00 0.00 60.65 61.25 1qsf s ILE 7 Cb -0.15 -3.50 0.03 0.00 0.01 0.00 0.00 42.46 38.85 1qsf s ILE 7 CO 0.11 0.54 0.03 -1.10 0.00 0.00 0.00 174.94 174.52 1qsf s GLN 8 N -0.48 0.15 -0.15 2.79 -0.21 -0.53 -5.01 119.66 116.22 1qsf s GLN 8 Ca 0.15 0.25 0.02 0.00 0.02 0.00 0.00 55.36 55.80 1qsf s GLN 8 Cb -0.13 -0.59 0.01 0.00 1.00 0.00 0.00 33.01 33.31 1qsf s GLN 8 CO 0.04 -0.28 -0.20 0.14 -2.12 0.00 0.00 175.29 172.87 1qsf s VAL 9 N 1.84 1.96 0.00 1.09 -7.23 -1.26 0.24 120.40 117.04 1qsf s VAL 9 Ca 0.01 -0.90 0.00 0.00 -1.81 0.00 0.00 61.98 59.28 1qsf s VAL 9 Cb -0.12 -1.76 0.00 0.00 0.56 0.00 0.00 36.38 35.06 1qsf s VAL 9 CO -0.03 0.53 0.00 0.00 -0.31 0.00 0.00 175.10 175.29 1qsf n TYR 10 N 4.32 -0.46 -4.33 2.82 4.11 -0.98 -4.50 117.16 118.14 1qsf n TYR 10 Ca -0.20 0.00 -0.19 0.00 -0.00 0.00 0.00 57.90 57.51 1qsf n TYR 10 Cb 0.51 0.00 -0.10 0.00 -0.00 0.00 0.00 39.34 39.75 1qsf n TYR 10 CO 0.00 0.00 0.00 -1.54 -0.00 0.00 0.00 176.86 175.32 1qsf s SER 11 N -0.26 2.54 0.41 9.48 1.04 -1.26 -0.92 113.70 124.72 1qsf s SER 11 Ca 0.00 -0.98 0.23 0.00 0.48 0.00 0.00 55.95 55.67 1qsf s SER 11 Cb 0.00 -0.13 0.61 0.00 0.10 0.00 0.00 66.02 66.60 1qsf s SER 11 CO 0.00 -0.15 1.69 -0.09 0.98 0.00 0.00 173.24 175.67 1qsf h ARG 12 N 2.72 0.00 -4.14 4.02 2.43 -1.70 -3.46 114.38 114.25 1qsf h ARG 12 Ca -0.39 0.00 -0.12 0.00 -0.81 0.00 0.00 59.98 58.67 1qsf h ARG 12 Cb 1.22 0.00 -0.15 0.00 -0.42 0.00 0.00 29.97 30.62 1qsf h ARG 12 CO 0.60 0.21 -0.62 -1.01 -1.51 0.00 0.00 179.97 177.64 1qsf s HIS 13 N -3.36 0.44 -0.37 2.20 3.76 -1.26 -5.03 115.29 111.66 1qsf s HIS 13 Ca 0.03 -0.95 -0.42 0.00 -0.15 0.00 0.00 55.06 53.57 1qsf s HIS 13 Cb 0.08 -0.32 -0.17 0.00 1.11 0.00 0.00 32.58 33.28 1qsf s HIS 13 CO 0.66 -0.40 1.79 -2.30 -0.85 0.00 0.00 174.74 173.63 1qsf n PRO 14 N 0.15 0.70 -1.68 8.40 -0.02 -1.26 -4.71 135.00 136.58 1qsf n PRO 14 Ca -0.15 0.25 -0.16 0.00 -2.02 0.00 0.00 63.50 61.42 1qsf n PRO 14 Cb 0.61 -1.90 -0.07 0.00 -0.02 0.00 0.00 33.50 32.12 1qsf n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1qsf s ALA 15 N 3.99 0.89 -0.56 3.55 0.00 -1.26 -4.87 121.76 123.49 1qsf s ALA 15 Ca 1.04 -1.02 -0.16 0.00 0.00 0.00 0.00 51.96 51.81 1qsf s ALA 15 Cb -1.22 -4.59 0.13 0.00 0.00 0.00 0.00 23.12 17.45 1qsf s ALA 15 CO 0.69 -5.77 0.54 -1.21 0.00 0.00 0.00 175.76 170.02 1qsf s GLU 16 N 8.43 3.03 -0.36 0.00 2.02 -1.26 -5.01 118.70 125.55 1qsf s GLU 16 Ca 0.87 -1.70 -0.33 0.00 0.02 0.00 0.00 54.97 53.83 1qsf s GLU 16 Cb -0.11 -4.30 -0.14 0.00 0.10 0.00 0.00 34.13 29.68 1qsf s GLU 16 CO 0.07 -1.36 1.35 -1.71 0.02 0.00 0.00 175.26 173.63 1qsf n ASN 17 N 5.34 0.71 0.00 -0.19 2.85 -1.26 -1.81 115.26 120.90 1qsf n ASN 17 Ca -0.12 0.68 0.00 0.00 -0.11 0.00 0.00 54.58 55.03 1qsf n ASN 17 Cb 0.41 -0.65 0.00 0.00 1.24 0.00 0.00 39.78 40.78 1qsf n ASN 17 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 1qsf n GLY 18 N 4.15 3.09 3.85 8.20 0.00 -0.91 -5.01 105.19 118.56 1qsf n GLY 18 Ca 0.31 -1.03 -0.32 0.00 0.00 0.00 0.00 46.02 44.99 1qsf n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1qsf s LYS 19 N 0.00 3.57 0.51 1.61 1.02 -0.75 -4.89 119.74 120.81 1qsf s LYS 19 Ca 0.00 0.90 -0.22 0.00 0.02 0.00 0.00 55.97 56.68 1qsf s LYS 19 Cb 0.00 -2.08 -0.06 0.00 -0.52 0.00 0.00 37.83 35.17 1qsf s LYS 19 CO 0.00 -0.59 1.22 0.45 -0.92 0.00 0.00 175.35 175.51 1qsf s SER 20 N -3.60 5.75 0.34 2.83 0.15 -1.26 -4.43 113.70 113.48 1qsf s SER 20 Ca 0.58 2.42 -0.10 0.00 0.70 0.00 0.00 55.95 59.55 1qsf s SER 20 Cb -0.12 -2.61 0.04 0.00 -1.71 0.00 0.00 66.02 61.63 1qsf s SER 20 CO 0.45 -1.22 0.63 -3.20 1.20 0.00 0.00 173.24 171.10 1qsf n ASN 21 N -0.87 -1.83 -4.08 5.45 2.85 0.14 -4.99 115.26 111.93 1qsf n ASN 21 Ca 0.09 -2.47 -0.25 0.00 -0.11 0.00 0.00 54.58 51.84 1qsf n ASN 21 Cb 0.48 3.11 -0.16 0.00 1.24 0.00 0.00 39.78 44.44 1qsf n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1qsf s PHE 22 N -3.03 1.58 -0.27 1.20 0.40 -1.26 0.84 117.98 117.44 1qsf s PHE 22 Ca 0.17 -0.52 -0.09 0.00 -0.60 0.00 0.00 56.93 55.88 1qsf s PHE 22 Cb -0.03 -1.11 -0.04 0.00 0.51 0.00 0.00 43.02 42.35 1qsf s PHE 22 CO 0.12 -0.22 0.14 -1.17 0.70 0.00 0.00 175.22 174.79 1qsf s LEU 23 N 0.34 3.80 0.18 -0.37 2.96 0.16 -1.61 118.68 124.13 1qsf s LEU 23 Ca -0.09 -0.16 0.05 0.00 -0.22 0.00 0.00 54.13 53.71 1qsf s LEU 23 Cb -0.13 -2.03 -0.04 0.00 0.50 0.00 0.00 46.19 44.49 1qsf s LEU 23 CO 0.03 -0.06 0.14 0.20 -1.32 0.00 0.00 176.35 175.34 1qsf s ASN 24 N 1.68 5.50 -0.35 3.68 0.01 -0.10 -1.51 114.94 123.85 1qsf s ASN 24 Ca 0.06 -0.16 0.00 0.00 -0.71 0.00 0.00 52.86 52.06 1qsf s ASN 24 Cb -0.16 -1.42 0.14 0.00 0.41 0.00 0.00 41.25 40.22 1qsf s ASN 24 CO 0.07 0.05 0.23 0.00 -1.51 0.00 0.00 177.10 175.94 1qsf s TYR 26 N 1.26 3.06 -0.11 0.00 5.04 0.14 -2.02 117.35 124.72 1qsf s TYR 26 Ca 0.17 0.28 -0.03 0.00 -2.44 0.00 0.00 57.07 55.04 1qsf s TYR 26 Cb -0.21 -3.47 -0.03 0.00 0.35 0.00 0.00 41.96 38.60 1qsf s TYR 26 CO -0.04 -0.85 0.03 0.14 -1.34 0.00 0.00 175.55 173.49 1qsf s VAL 27 N 3.09 4.57 0.27 3.14 -7.23 -0.02 -1.45 120.40 122.77 1qsf s VAL 27 Ca 0.29 -0.14 -0.11 0.00 -1.81 0.00 0.00 61.98 60.20 1qsf s VAL 27 Cb -0.13 -2.95 -0.00 0.00 0.56 0.00 0.00 36.38 33.86 1qsf s VAL 27 CO 0.19 0.59 0.48 -0.94 -0.31 0.00 0.00 175.10 175.12 1qsf s SER 28 N -0.71 0.10 -1.82 4.85 1.04 -0.50 -0.46 113.70 116.19 1qsf s SER 28 Ca 0.12 -1.05 0.00 0.00 0.48 0.00 0.00 55.95 55.49 1qsf s SER 28 Cb -0.12 0.61 0.00 0.00 0.10 0.00 0.00 66.02 66.61 1qsf s SER 28 CO 0.02 -1.19 0.00 0.61 0.98 0.00 0.00 173.24 173.66 1qsf n GLY 29 N -0.42 0.82 3.97 7.32 0.00 -0.06 0.50 105.19 117.32 1qsf n GLY 29 Ca -0.01 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.79 1qsf n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1qsf s PHE 30 N -2.73 3.02 -0.30 1.61 -0.71 -1.06 -4.19 117.98 113.62 1qsf s PHE 30 Ca 0.00 0.05 -0.21 0.00 -1.04 0.00 0.00 56.93 55.73 1qsf s PHE 30 Cb 0.00 -2.50 0.20 0.00 -1.21 0.00 0.00 43.02 39.51 1qsf s PHE 30 CO 0.00 -0.58 1.37 -1.58 -1.34 0.00 0.00 175.22 173.10 1qsf s HIS 31 N -2.61 -0.04 0.80 3.49 2.46 -0.97 -1.48 115.29 116.93 1qsf s HIS 31 Ca 0.53 0.10 -0.13 0.00 0.47 0.00 0.00 55.06 56.02 1qsf s HIS 31 Cb -0.10 0.28 0.20 0.00 -0.13 0.00 0.00 32.58 32.83 1qsf s HIS 31 CO 0.37 -0.02 0.66 -2.30 -2.47 0.00 0.00 174.74 170.98 1qsf n PRO 32 N 2.25 -2.63 -0.13 2.88 -0.02 -1.26 -0.21 135.00 135.88 1qsf n PRO 32 Ca -0.13 -1.06 -0.04 0.00 -2.02 0.00 0.00 63.50 60.25 1qsf n PRO 32 Cb 0.57 -1.05 0.16 0.00 -0.02 0.00 0.00 33.50 33.16 1qsf n PRO 32 CO 0.00 0.00 0.00 0.66 1.98 0.00 0.00 175.50 178.14 1qsf h SER 33 N -2.26 0.79 -2.23 2.55 4.64 -1.99 -3.44 113.55 111.61 1qsf h SER 33 Ca -0.25 -0.17 -0.57 0.00 -0.47 0.00 0.00 61.79 60.32 1qsf h SER 33 Cb 0.79 -0.21 0.03 0.00 -0.31 0.00 0.00 62.40 62.70 1qsf h SER 33 CO 0.16 0.82 1.08 0.47 -0.87 0.00 0.00 176.83 178.49 1qsf n ASP 34 N -4.24 3.67 -3.70 4.97 9.92 -1.26 -4.94 116.55 120.97 1qsf n ASP 34 Ca 0.03 0.98 -0.13 0.00 -0.53 0.00 0.00 54.79 55.14 1qsf n ASP 34 Cb 0.27 -1.45 -0.09 0.00 -0.64 0.00 0.00 41.12 39.21 1qsf n ASP 34 CO 0.00 0.00 0.00 -0.51 0.13 0.00 0.00 177.20 176.82 1qsf s ILE 35 N 3.34 0.00 -0.26 0.53 2.07 -1.26 -4.71 121.20 120.91 1qsf s ILE 35 Ca 0.87 -0.01 -0.02 0.00 -1.41 0.00 0.00 60.65 60.08 1qsf s ILE 35 Cb -0.59 -0.71 0.03 0.00 0.13 0.00 0.00 42.46 41.32 1qsf s ILE 35 CO 0.44 -0.01 -0.04 -0.70 -1.91 0.00 0.00 174.94 172.73 1qsf s GLU 36 N 0.19 2.76 -0.05 3.50 2.12 -0.45 -4.97 118.70 121.81 1qsf s GLU 36 Ca -0.01 -1.03 0.06 0.00 0.36 0.00 0.00 54.97 54.35 1qsf s GLU 36 Cb -0.03 -3.05 -0.01 0.00 0.26 0.00 0.00 34.13 31.30 1qsf s GLU 36 CO 0.01 -0.45 -0.22 0.08 -0.54 0.00 0.00 175.26 174.14 1qsf s VAL 37 N 1.32 1.79 -0.01 3.70 1.01 -1.26 0.46 120.40 127.41 1qsf s VAL 37 Ca -0.01 -0.92 -0.05 0.00 0.00 0.00 0.00 61.98 61.00 1qsf s VAL 37 Cb -0.17 -1.52 0.00 0.00 0.00 0.00 0.00 36.38 34.69 1qsf s VAL 37 CO -0.03 0.50 0.10 -1.81 0.00 0.00 0.00 175.10 173.86 1qsf s ASP 38 N -0.13 0.02 -0.07 3.32 1.01 0.25 -4.97 116.67 116.10 1qsf s ASP 38 Ca -0.02 -0.14 -0.12 0.00 0.71 0.00 0.00 52.55 52.98 1qsf s ASP 38 Cb -0.12 0.20 -0.05 0.00 1.01 0.00 0.00 42.92 43.96 1qsf s ASP 38 CO 0.03 -0.27 0.30 -0.76 0.21 0.00 0.00 175.17 174.68 1qsf s LEU 39 N -1.00 4.40 -0.01 1.23 1.43 -1.26 0.35 118.68 123.81 1qsf s LEU 39 Ca -0.11 0.71 0.06 0.00 -1.03 0.00 0.00 54.13 53.76 1qsf s LEU 39 Cb -0.06 -2.38 -0.03 0.00 0.03 0.00 0.00 46.19 43.75 1qsf s LEU 39 CO 0.01 0.30 -0.18 -0.76 0.23 0.00 0.00 176.35 175.95 1qsf s LEU 40 N -0.70 2.58 -0.31 1.79 1.43 0.97 -1.39 118.68 123.04 1qsf s LEU 40 Ca 0.19 -0.32 -0.02 0.00 -1.03 0.00 0.00 54.13 52.95 1qsf s LEU 40 Cb -0.14 -1.51 0.11 0.00 0.03 0.00 0.00 46.19 44.67 1qsf s LEU 40 CO 0.08 0.31 0.13 -0.75 0.23 0.00 0.00 176.35 176.35 1qsf s LYS 41 N -0.98 0.45 -1.16 1.70 2.20 -0.98 -1.42 119.74 119.54 1qsf s LYS 41 Ca 0.12 -0.86 0.00 0.00 -0.36 0.00 0.00 55.97 54.88 1qsf s LYS 41 Cb -0.10 -1.50 0.00 0.00 -1.51 0.00 0.00 37.83 34.72 1qsf s LYS 41 CO 0.02 -1.04 0.00 0.09 -0.36 0.00 0.00 175.35 174.07 1qsf n ASN 42 N 4.91 -4.18 0.00 1.43 3.02 0.66 -2.68 115.26 118.44 1qsf n ASN 42 Ca -0.02 0.02 0.00 0.00 -0.03 0.00 0.00 54.58 54.55 1qsf n ASN 42 Cb 0.41 -3.30 0.00 0.00 -0.61 0.00 0.00 39.78 36.28 1qsf n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1qsf n GLY 43 N -1.05 0.60 3.09 7.41 0.00 -1.26 -5.05 105.19 108.92 1qsf n GLY 43 Ca -0.15 -0.30 -0.28 0.00 0.00 0.00 0.00 46.02 45.29 1qsf n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1qsf s GLU 44 N -0.72 2.22 -0.08 1.61 2.02 -1.09 -5.09 118.70 117.56 1qsf s GLU 44 Ca 0.00 -0.58 -0.38 0.00 0.02 0.00 0.00 54.97 54.03 1qsf s GLU 44 Cb 0.00 -1.79 -0.15 0.00 0.10 0.00 0.00 34.13 32.29 1qsf s GLU 44 CO 0.00 0.04 1.60 -2.13 0.02 0.00 0.00 175.26 174.79 1qsf n ARG 45 N 3.85 1.37 -3.12 1.61 0.63 -1.26 -2.32 116.66 117.42 1qsf n ARG 45 Ca -0.21 0.50 -0.39 0.00 -0.92 0.00 0.00 57.85 56.83 1qsf n ARG 45 Cb 0.52 -2.20 -0.05 0.00 0.45 0.00 0.00 32.46 31.18 1qsf n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 1qsf s ILE 46 N 2.27 4.79 -0.18 5.15 1.01 -0.49 -4.95 121.20 128.80 1qsf s ILE 46 Ca 0.91 1.41 -0.22 0.00 0.00 0.00 0.00 60.65 62.75 1qsf s ILE 46 Cb -0.95 -4.01 -0.22 0.00 0.01 0.00 0.00 42.46 37.30 1qsf s ILE 46 CO 0.55 0.42 0.37 -0.33 0.00 0.00 0.00 174.94 175.95 1qsf h GLU 47 N 5.43 0.03 -5.26 2.79 5.08 -1.93 -3.42 114.58 117.31 1qsf h GLU 47 Ca -0.45 -0.06 -0.69 0.00 -1.00 0.00 0.00 59.36 57.16 1qsf h GLU 47 Cb 1.20 0.02 -0.07 0.00 0.50 0.00 0.00 28.75 30.40 1qsf h GLU 47 CO 0.69 1.03 2.48 1.17 -1.00 0.00 0.00 179.01 183.37 1qsf n LYS 48 N -4.39 3.10 -4.74 2.33 4.81 -1.26 -4.88 118.16 113.13 1qsf n LYS 48 Ca -0.27 -3.09 -0.33 0.00 -0.87 0.00 0.00 58.31 53.76 1qsf n LYS 48 Cb 0.67 -3.42 -0.16 0.00 0.02 0.00 0.00 35.03 32.13 1qsf n LYS 48 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 1qsf s VAL 49 N 3.84 2.21 0.34 3.15 1.01 -1.26 -4.65 120.40 125.04 1qsf s VAL 49 Ca 0.52 -0.94 0.05 0.00 0.00 0.00 0.00 61.98 61.61 1qsf s VAL 49 Cb 0.07 -1.89 -0.01 0.00 0.00 0.00 0.00 36.38 34.55 1qsf s VAL 49 CO 0.03 0.54 0.49 -1.61 0.00 0.00 0.00 175.10 174.55 1qsf s GLU 50 N 0.72 3.17 0.06 2.72 8.01 -0.27 -4.94 118.70 128.17 1qsf s GLU 50 Ca -0.09 -0.87 -0.15 0.00 0.01 0.00 0.00 54.97 53.87 1qsf s GLU 50 Cb -0.16 -2.79 0.02 0.00 -4.31 0.00 0.00 34.13 26.90 1qsf s GLU 50 CO 0.00 0.06 0.34 -3.38 0.01 0.00 0.00 175.26 172.30 1qsf s HIS 51 N -2.21 -0.15 0.72 1.61 -3.43 -1.26 -1.53 115.29 109.05 1qsf s HIS 51 Ca 0.44 0.00 -0.11 0.00 -0.80 0.00 0.00 55.06 54.59 1qsf s HIS 51 Cb -0.10 0.14 0.04 0.00 -1.43 0.00 0.00 32.58 31.23 1qsf s HIS 51 CO 0.32 -0.55 1.09 -1.54 -2.00 0.00 0.00 174.74 172.07 1qsf s SER 52 N -2.17 5.13 -0.03 7.38 1.04 -0.71 -4.99 113.70 119.35 1qsf s SER 52 Ca -0.04 0.93 -0.30 0.00 0.48 0.00 0.00 55.95 57.02 1qsf s SER 52 Cb -0.00 -1.64 -0.04 0.00 0.10 0.00 0.00 66.02 64.44 1qsf s SER 52 CO -0.04 -1.50 1.16 -1.81 0.98 0.00 0.00 173.24 172.02 1qsf s ASP 53 N -4.43 7.11 0.02 7.02 1.01 -1.26 -4.78 116.67 121.36 1qsf s ASP 53 Ca 0.59 1.81 -0.38 0.00 0.71 0.00 0.00 52.55 55.29 1qsf s ASP 53 Cb -0.11 -2.56 -0.17 0.00 1.01 0.00 0.00 42.92 41.09 1qsf s ASP 53 CO 0.50 -0.51 1.40 -0.11 0.21 0.00 0.00 175.17 176.66 1qsf n LEU 54 N 4.74 1.71 -4.29 1.23 7.94 -1.26 -4.95 117.00 122.11 1qsf n LEU 54 Ca 0.10 1.11 -0.19 0.00 -1.11 0.00 0.00 56.01 55.92 1qsf n LEU 54 Cb 0.47 -1.17 -0.08 0.00 0.53 0.00 0.00 43.42 43.17 1qsf n LEU 54 CO 0.55 -0.97 -0.13 -0.55 -1.11 0.00 0.00 177.39 175.17 1qsf s SER 55 N 1.02 1.60 0.33 1.96 0.15 -1.24 -5.06 113.70 112.45 1qsf s SER 55 Ca 0.87 -1.71 0.06 0.00 0.70 0.00 0.00 55.95 55.87 1qsf s SER 55 Cb -0.99 0.53 -0.02 0.00 -1.71 0.00 0.00 66.02 63.83 1qsf s SER 55 CO 0.51 -1.03 0.31 0.72 1.20 0.00 0.00 173.24 174.95 1qsf s PHE 56 N -3.51 1.64 0.48 3.44 -0.12 -1.26 -2.43 117.98 116.22 1qsf s PHE 56 Ca 0.39 -1.60 0.06 0.00 -0.05 0.00 0.00 56.93 55.72 1qsf s PHE 56 Cb 0.03 -0.60 -0.01 0.00 -0.63 0.00 0.00 43.02 41.80 1qsf s PHE 56 CO 0.25 -0.92 0.24 -1.12 -0.05 0.00 0.00 175.22 173.62 1qsf s SER 57 N -3.35 4.48 0.58 1.98 0.01 0.15 -4.89 113.70 112.66 1qsf s SER 57 Ca 0.39 -1.22 0.30 0.00 1.31 0.00 0.00 55.95 56.74 1qsf s SER 57 Cb 0.02 -0.00 1.43 0.00 0.21 0.00 0.00 66.02 67.67 1qsf s SER 57 CO 0.26 -0.80 1.81 0.07 0.41 0.00 0.00 173.24 174.99 1qsf h LYS 58 N 1.15 0.00 -0.58 12.44 -0.00 -2.03 0.85 116.57 128.40 1qsf h LYS 58 Ca -0.41 0.00 0.00 0.00 -0.00 0.00 0.00 60.65 60.24 1qsf h LYS 58 Cb 1.28 0.00 0.00 0.00 -0.00 0.00 0.00 32.23 33.51 1qsf h LYS 58 CO 0.65 0.00 0.00 -0.40 -0.00 0.00 0.00 179.45 179.70 1qsf n ASP 59 N -3.81 3.30 0.00 7.07 5.75 -1.26 -4.91 116.55 122.68 1qsf n ASP 59 Ca 0.15 -2.15 0.00 0.00 -0.01 0.00 0.00 54.79 52.78 1qsf n ASP 59 Cb 0.92 -0.43 0.00 0.00 -1.03 0.00 0.00 41.12 40.58 1qsf n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1qsf n TRP 60 N 0.98 0.00 -2.49 2.11 7.02 0.30 -5.02 117.44 120.34 1qsf n TRP 60 Ca 0.19 0.00 -0.34 0.00 -1.02 0.00 0.00 57.50 56.33 1qsf n TRP 60 Cb 0.57 -0.39 -0.03 0.00 -2.42 0.00 0.00 31.31 29.04 1qsf n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1qsf s SER 61 N -2.53 6.26 0.06 -0.99 1.04 -1.25 -4.61 113.70 111.68 1qsf s SER 61 Ca 0.00 1.94 -0.11 0.00 0.48 0.00 0.00 55.95 58.26 1qsf s SER 61 Cb 0.00 -2.56 -0.06 0.00 0.10 0.00 0.00 66.02 63.50 1qsf s SER 61 CO 0.00 -0.84 0.40 -0.36 0.98 0.00 0.00 173.24 173.42 1qsf s PHE 62 N -1.99 3.61 0.08 5.02 0.08 -0.55 0.33 117.98 124.55 1qsf s PHE 62 Ca 0.67 0.83 0.06 0.00 0.12 0.00 0.00 56.93 58.62 1qsf s PHE 62 Cb -0.17 -2.19 -0.03 0.00 -0.57 0.00 0.00 43.02 40.06 1qsf s PHE 62 CO 0.22 0.55 -0.17 1.52 -0.10 0.00 0.00 175.22 177.23 1qsf s TYR 63 N -1.33 1.46 -0.27 0.36 -0.85 -1.02 -0.88 117.35 114.82 1qsf s TYR 63 Ca 0.31 -0.43 -0.25 0.00 -0.52 0.00 0.00 57.07 56.18 1qsf s TYR 63 Cb -0.14 -0.82 0.07 0.00 0.38 0.00 0.00 41.96 41.45 1qsf s TYR 63 CO 0.17 0.11 0.71 -1.17 -1.52 0.00 0.00 175.55 173.85 1qsf s LEU 64 N -1.71 -0.70 -0.04 -3.49 2.96 0.40 -3.70 118.68 112.39 1qsf s LEU 64 Ca 0.02 1.43 0.07 0.00 -0.22 0.00 0.00 54.13 55.42 1qsf s LEU 64 Cb -0.10 2.43 -0.01 0.00 0.50 0.00 0.00 46.19 49.01 1qsf s LEU 64 CO 0.03 -0.25 -0.25 -0.22 -1.32 0.00 0.00 176.35 174.34 1qsf s LEU 65 N 0.38 2.05 -0.11 -0.68 2.96 -1.26 -0.84 118.68 121.17 1qsf s LEU 65 Ca -0.00 -0.48 0.02 0.00 -0.22 0.00 0.00 54.13 53.45 1qsf s LEU 65 Cb -0.05 -1.32 0.02 0.00 0.50 0.00 0.00 46.19 45.33 1qsf s LEU 65 CO 0.01 0.27 -0.15 -0.31 -1.32 0.00 0.00 176.35 174.86 1qsf s TYR 66 N -0.37 1.94 0.12 5.38 1.51 -0.86 -1.74 117.35 123.34 1qsf s TYR 66 Ca 0.03 -0.92 0.04 0.00 -1.01 0.00 0.00 57.07 55.20 1qsf s TYR 66 Cb -0.12 -1.41 -0.04 0.00 -0.11 0.00 0.00 41.96 40.28 1qsf s TYR 66 CO 0.01 -0.48 -0.09 1.52 -1.11 0.00 0.00 175.55 175.40 1qsf s TYR 67 N 1.04 1.13 -0.21 2.71 -0.85 -0.58 0.69 117.35 121.28 1qsf s TYR 67 Ca -0.06 -0.78 -0.16 0.00 -0.52 0.00 0.00 57.07 55.55 1qsf s TYR 67 Cb -0.15 -0.60 0.06 0.00 0.38 0.00 0.00 41.96 41.66 1qsf s TYR 67 CO -0.02 0.01 0.55 -0.08 -1.52 0.00 0.00 175.55 174.48 1qsf s THR 68 N -3.25 -0.01 0.54 -3.49 -1.32 -0.57 -1.11 115.64 106.43 1qsf s THR 68 Ca 0.13 0.03 -0.20 0.00 -1.21 0.00 0.00 61.69 60.44 1qsf s THR 68 Cb 0.02 -0.78 -0.06 0.00 -1.51 0.00 0.00 72.50 70.17 1qsf s THR 68 CO -0.01 0.01 1.12 -0.70 -2.21 0.00 0.00 174.62 172.83 1qsf s GLU 69 N 0.90 3.41 -0.02 7.08 2.12 -1.26 0.37 118.70 131.30 1qsf s GLU 69 Ca -0.05 1.59 -0.30 0.00 0.36 0.00 0.00 54.97 56.57 1qsf s GLU 69 Cb -0.05 -2.02 0.11 0.00 0.26 0.00 0.00 34.13 32.42 1qsf s GLU 69 CO -0.08 -0.80 1.07 -0.59 -0.54 0.00 0.00 175.26 174.32 1qsf s PHE 70 N -1.78 -0.18 -0.22 5.30 -0.71 0.25 -4.82 117.98 115.82 1qsf s PHE 70 Ca 0.72 0.03 0.00 0.00 -1.04 0.00 0.00 56.93 56.65 1qsf s PHE 70 Cb -0.23 0.56 0.06 0.00 -1.21 0.00 0.00 43.02 42.19 1qsf s PHE 70 CO 0.26 -0.46 -0.06 0.99 -1.34 0.00 0.00 175.22 174.61 1qsf s THR 71 N -2.83 1.45 0.74 -4.49 2.01 -1.26 0.24 115.64 111.50 1qsf s THR 71 Ca 0.10 -1.09 -0.11 0.00 0.31 0.00 0.00 61.69 60.90 1qsf s THR 71 Cb 0.00 -1.69 0.04 0.00 0.01 0.00 0.00 72.50 70.86 1qsf s THR 71 CO -0.04 -0.04 1.08 -2.16 -0.69 0.00 0.00 174.62 172.76 1qsf s PRO 72 N 1.44 2.54 -0.17 4.92 0.04 -1.26 -4.86 135.00 137.66 1qsf s PRO 72 Ca -0.04 0.92 -0.14 0.00 0.04 0.00 0.00 61.00 61.78 1qsf s PRO 72 Cb -0.18 -1.95 0.05 0.00 0.04 0.00 0.00 34.50 32.46 1qsf s PRO 72 CO -0.07 -1.37 0.43 0.95 0.04 0.00 0.00 177.00 176.98 1qsf s THR 73 N -3.04 -0.01 0.61 1.26 -4.23 -1.26 -2.14 115.64 106.84 1qsf s THR 73 Ca 0.59 0.02 0.23 0.00 -1.18 0.00 0.00 61.69 61.36 1qsf s THR 73 Cb -0.15 -0.61 0.34 0.00 1.34 0.00 0.00 72.50 73.42 1qsf s THR 73 CO 0.55 0.01 1.27 -0.33 -0.54 0.00 0.00 174.62 175.58 1qsf h GLU 74 N 5.89 0.00 -2.61 3.99 4.39 -1.98 -3.02 114.58 121.24 1qsf h GLU 74 Ca -0.29 0.00 -0.55 0.00 0.34 0.00 0.00 59.36 58.85 1qsf h GLU 74 Cb 1.18 0.00 -0.39 0.00 -0.10 0.00 0.00 28.75 29.44 1qsf h GLU 74 CO 0.25 0.00 -0.82 0.15 -1.16 0.00 0.00 179.01 177.43 1qsf s LYS 75 N -4.39 0.44 -0.30 2.33 -0.14 -1.26 -4.98 119.74 111.44 1qsf s LYS 75 Ca -0.02 -1.05 -0.14 0.00 -1.36 0.00 0.00 55.97 53.40 1qsf s LYS 75 Cb 0.12 -1.22 0.18 0.00 -1.68 0.00 0.00 37.83 35.23 1qsf s LYS 75 CO 0.41 -1.15 1.09 0.34 -0.76 0.00 0.00 175.35 175.28 1qsf s ASP 76 N 1.41 -0.37 -0.06 2.83 -1.08 -1.14 -5.16 116.67 113.10 1qsf s ASP 76 Ca 0.15 0.20 -0.18 0.00 -0.52 0.00 0.00 52.55 52.20 1qsf s ASP 76 Cb -0.20 1.30 -0.05 0.00 -1.46 0.00 0.00 42.92 42.50 1qsf s ASP 76 CO -0.11 -0.07 0.48 -1.61 0.52 0.00 0.00 175.17 174.38 1qsf s GLU 77 N 2.96 4.22 -0.01 4.34 2.02 -1.26 -4.69 118.70 126.28 1qsf s GLU 77 Ca 0.02 0.50 0.08 0.00 0.02 0.00 0.00 54.97 55.59 1qsf s GLU 77 Cb -0.08 -3.35 -0.02 0.00 0.10 0.00 0.00 34.13 30.77 1qsf s GLU 77 CO -0.12 0.36 -0.26 0.71 0.02 0.00 0.00 175.26 175.97 1qsf s TYR 78 N -0.06 2.32 0.28 1.61 2.02 -1.26 -0.24 117.35 122.02 1qsf s TYR 78 Ca 0.26 -0.44 -0.07 0.00 -0.37 0.00 0.00 57.07 56.45 1qsf s TYR 78 Cb -0.16 -1.49 -0.00 0.00 -0.40 0.00 0.00 41.96 39.91 1qsf s TYR 78 CO 0.13 -0.03 0.44 0.00 -1.57 0.00 0.00 175.55 174.52 1qsf s ALA 79 N -0.62 0.34 0.03 3.71 0.00 -0.51 0.31 121.76 125.01 1qsf s ALA 79 Ca 0.10 -1.24 0.06 0.00 0.00 0.00 0.00 51.96 50.88 1qsf s ALA 79 Cb -0.10 1.14 -0.02 0.00 0.00 0.00 0.00 23.12 24.14 1qsf s ALA 79 CO -0.01 -0.80 -0.19 0.00 0.00 0.00 0.00 175.76 174.77 1qsf s ARG 81 N -0.95 2.28 0.05 0.00 3.52 0.16 -0.40 118.95 123.61 1qsf s ARG 81 Ca 0.06 -0.55 0.06 0.00 -0.13 0.00 0.00 55.73 55.17 1qsf s ARG 81 Cb -0.08 -2.10 -0.04 0.00 -1.56 0.00 0.00 34.95 31.17 1qsf s ARG 81 CO 0.01 -0.24 -0.13 0.08 -0.81 0.00 0.00 175.30 174.21 1qsf s VAL 82 N 1.49 3.16 -0.03 7.11 1.01 -0.17 -0.58 120.40 132.39 1qsf s VAL 82 Ca 0.05 -1.13 0.01 0.00 0.00 0.00 0.00 61.98 60.91 1qsf s VAL 82 Cb -0.13 -2.39 0.01 0.00 0.00 0.00 0.00 36.38 33.87 1qsf s VAL 82 CO -0.11 0.27 -0.04 0.21 0.00 0.00 0.00 175.10 175.43 1qsf s ASN 83 N -1.69 0.75 -0.06 3.32 3.04 0.17 -1.42 114.94 119.05 1qsf s ASN 83 Ca 0.17 -0.10 -0.25 0.00 0.04 0.00 0.00 52.86 52.72 1qsf s ASN 83 Cb -0.11 -0.29 0.06 0.00 -1.54 0.00 0.00 41.25 39.37 1qsf s ASN 83 CO 0.08 -0.02 0.57 -2.28 -3.04 0.00 0.00 177.10 172.42 1qsf s HIS 84 N 0.57 -0.53 0.57 0.43 2.46 -1.26 -1.34 115.29 116.19 1qsf s HIS 84 Ca -0.07 0.96 0.30 0.00 0.47 0.00 0.00 55.06 56.73 1qsf s HIS 84 Cb -0.10 0.30 1.45 0.00 -0.13 0.00 0.00 32.58 34.10 1qsf s HIS 84 CO -0.00 -0.51 1.85 -0.39 -2.47 0.00 0.00 174.74 173.22 1qsf h VAL 85 N 3.38 0.42 0.00 0.89 -1.51 -1.94 0.75 116.25 118.23 1qsf h VAL 85 Ca -0.28 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.19 1qsf h VAL 85 Cb 1.15 0.54 0.00 0.00 -2.13 0.00 0.00 31.29 30.85 1qsf h VAL 85 CO 0.36 0.00 0.00 0.71 -1.23 0.00 0.00 177.57 177.41 1qsf h THR 86 N 0.00 0.00 -3.35 7.19 1.35 -1.90 -3.41 112.91 112.79 1qsf h THR 86 Ca 0.34 -0.41 -0.67 0.00 -0.55 0.00 0.00 66.41 65.11 1qsf h THR 86 Cb 1.57 1.28 -0.17 0.00 -1.73 0.00 0.00 68.15 69.10 1qsf h THR 86 CO -0.00 0.00 0.08 -0.76 -0.25 0.00 0.00 175.52 174.59 1qsf s LEU 87 N -5.19 4.79 0.19 3.87 1.43 0.26 -4.92 118.68 119.11 1qsf s LEU 87 Ca 0.04 -0.72 0.09 0.00 -1.03 0.00 0.00 54.13 52.50 1qsf s LEU 87 Cb 0.09 -2.53 0.48 0.00 0.03 0.00 0.00 46.19 44.26 1qsf s LEU 87 CO 0.49 -0.87 1.16 -1.54 0.23 0.00 0.00 176.35 175.82 1qsf n SER 88 N 6.24 0.23 -3.64 2.29 3.41 -1.26 -4.50 113.62 116.38 1qsf n SER 88 Ca -0.05 0.50 -0.06 0.00 -0.26 0.00 0.00 58.87 59.00 1qsf n SER 88 Cb 0.46 -0.48 -0.07 0.00 -0.26 0.00 0.00 64.21 63.86 1qsf n SER 88 CO 0.00 0.00 0.00 -1.58 -0.16 0.00 0.00 175.04 173.30 1qsf s GLN 89 N -3.09 0.34 0.08 4.33 2.00 -1.26 -5.13 119.66 116.93 1qsf s GLN 89 Ca -0.01 0.45 -0.30 0.00 -2.00 0.00 0.00 55.36 53.49 1qsf s GLN 89 Cb 0.03 0.15 -0.16 0.00 0.80 0.00 0.00 33.01 33.82 1qsf s GLN 89 CO 0.08 -0.05 0.72 -0.35 -0.50 0.00 0.00 175.29 175.20 1qsf n PRO 90 N 2.36 0.00 -4.04 1.67 -0.04 -1.26 -4.92 135.00 128.77 1qsf n PRO 90 Ca -0.13 0.00 -0.35 0.00 -0.04 0.00 0.00 63.50 62.98 1qsf n PRO 90 Cb 0.56 -1.12 -0.09 0.00 -0.04 0.00 0.00 33.50 32.82 1qsf n PRO 90 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 1qsf s LYS 91 N -0.38 3.75 -0.03 0.54 2.20 -0.51 -4.96 119.74 120.35 1qsf s LYS 91 Ca 0.69 -0.32 0.06 0.00 -0.36 0.00 0.00 55.97 56.05 1qsf s LYS 91 Cb -0.98 -3.15 -0.02 0.00 -1.51 0.00 0.00 37.83 32.17 1qsf s LYS 91 CO 0.49 0.42 -0.21 0.42 -0.36 0.00 0.00 175.35 176.11 1qsf s ILE 92 N -0.04 2.47 -0.14 5.43 1.01 -1.26 -1.00 121.20 127.67 1qsf s ILE 92 Ca 0.06 -0.97 -0.02 0.00 0.00 0.00 0.00 60.65 59.73 1qsf s ILE 92 Cb -0.12 -1.91 0.04 0.00 0.01 0.00 0.00 42.46 40.48 1qsf s ILE 92 CO 0.01 0.57 -0.00 -0.69 0.00 0.00 0.00 174.94 174.83 1qsf s VAL 93 N -0.67 0.62 1.15 2.92 1.01 0.46 -4.94 120.40 120.95 1qsf s VAL 93 Ca 0.11 -0.29 -0.17 0.00 0.00 0.00 0.00 61.98 61.62 1qsf s VAL 93 Cb -0.10 -0.89 0.26 0.00 0.00 0.00 0.00 36.38 35.65 1qsf s VAL 93 CO -0.00 0.08 1.10 -0.54 0.00 0.00 0.00 175.10 175.74 1qsf s LYS 94 N 1.85 -0.80 -0.26 2.72 -0.14 -1.26 0.12 119.74 121.97 1qsf s LYS 94 Ca 0.02 0.11 -0.08 0.00 -1.36 0.00 0.00 55.97 54.66 1qsf s LYS 94 Cb -0.15 -1.63 -0.03 0.00 -1.68 0.00 0.00 37.83 34.35 1qsf s LYS 94 CO -0.07 -3.46 0.09 -0.46 -0.76 0.00 0.00 175.35 170.69 1qsf s TRP 95 N -2.98 3.11 -0.48 3.18 -0.00 0.15 -4.75 118.94 117.17 1qsf s TRP 95 Ca 0.69 -0.38 -0.12 0.00 -0.00 0.00 0.00 56.10 56.29 1qsf s TRP 95 Cb -0.13 -2.26 0.11 0.00 -0.00 0.00 0.00 33.47 31.19 1qsf s TRP 95 CO 0.57 -0.35 0.38 0.34 -0.00 0.00 0.00 176.95 177.89 1qsf s ASP 96 N 1.63 5.89 0.29 5.86 -1.08 -1.26 -4.84 116.67 123.15 1qsf s ASP 96 Ca 0.06 -1.74 0.08 0.00 -0.52 0.00 0.00 52.55 50.43 1qsf s ASP 96 Cb -0.15 -2.09 0.42 0.00 -1.46 0.00 0.00 42.92 39.64 1qsf s ASP 96 CO 0.05 -0.71 1.06 -2.11 0.52 0.00 0.00 175.17 173.98 1qsf n ARG 97 N 5.05 0.06 0.02 4.34 1.85 -1.26 0.65 116.66 127.36 1qsf n ARG 97 Ca -0.11 0.50 -0.17 0.00 -1.00 0.00 0.00 57.85 57.07 1qsf n ARG 97 Cb 0.41 -2.12 -0.07 0.00 -1.05 0.00 0.00 32.46 29.64 1qsf n ARG 97 CO 0.00 0.00 0.00 -0.44 -0.01 0.00 0.00 177.63 177.18 1qsf h ASP 98 N 0.00 0.81 -0.03 2.89 3.32 -1.99 -3.44 116.42 117.98 1qsf h ASP 98 Ca 0.00 -0.59 0.00 0.00 0.02 0.00 0.00 57.03 56.46 1qsf h ASP 98 Cb 0.87 -0.24 0.00 0.00 0.22 0.00 0.00 39.33 40.18 1qsf h ASP 98 CO 0.00 1.39 0.00 0.23 -1.72 0.00 0.00 179.24 179.14