#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1hhj n ILE 1 N 0.00 0.04 -3.94 3.17 5.41 -1.26 -5.03 119.36 117.75 1hhj n ILE 1 Ca 0.00 -0.01 -0.24 0.00 1.00 0.00 0.00 62.75 63.50 1hhj n ILE 1 Cb 0.00 -1.43 -0.17 0.00 -0.71 0.00 0.00 39.64 37.33 1hhj n ILE 1 CO 0.00 0.00 0.00 -1.10 0.00 0.00 0.00 176.55 175.45 1hhj s GLN 2 N 0.79 1.05 -0.02 0.38 -0.21 -1.26 -4.23 119.66 116.16 1hhj s GLN 2 Ca 0.79 -0.09 0.07 0.00 0.02 0.00 0.00 55.36 56.15 1hhj s GLN 2 Cb -0.72 -1.20 -0.02 0.00 1.00 0.00 0.00 33.01 32.08 1hhj s GLN 2 CO 0.40 -0.23 -0.22 1.03 -2.12 0.00 0.00 175.29 174.14 1hhj s ARG 3 N 1.61 1.85 0.03 2.91 0.52 0.82 -4.92 118.95 121.77 1hhj s ARG 3 Ca 0.01 -0.80 -0.15 0.00 -0.52 0.00 0.00 55.73 54.27 1hhj s ARG 3 Cb -0.13 -1.77 -0.06 0.00 0.52 0.00 0.00 34.95 33.51 1hhj s ARG 3 CO -0.05 0.46 0.45 -0.08 0.02 0.00 0.00 175.30 176.11 1hhj s THR 4 N -0.48 4.96 0.18 0.02 -1.32 -1.26 -1.95 115.64 115.79 1hhj s THR 4 Ca 0.07 0.89 -0.31 0.00 -1.21 0.00 0.00 61.69 61.13 1hhj s THR 4 Cb -0.09 -3.75 -0.10 0.00 -1.51 0.00 0.00 72.50 67.05 1hhj s THR 4 CO -0.00 0.53 1.53 -2.16 -2.21 0.00 0.00 174.62 172.31 1hhj s PRO 5 N -1.20 4.23 0.29 7.08 0.04 -1.26 -4.23 135.00 139.96 1hhj s PRO 5 Ca 0.26 2.33 -0.15 0.00 0.04 0.00 0.00 61.00 63.48 1hhj s PRO 5 Cb -0.17 -3.15 -0.09 0.00 0.04 0.00 0.00 34.50 31.13 1hhj s PRO 5 CO 0.15 -0.56 0.71 0.15 0.04 0.00 0.00 177.00 177.49 1hhj s LYS 6 N 0.88 4.03 -0.05 4.56 1.02 0.72 -4.88 119.74 126.01 1hhj s LYS 6 Ca 0.68 0.66 0.02 0.00 0.02 0.00 0.00 55.97 57.35 1hhj s LYS 6 Cb -0.43 -2.53 0.02 0.00 -0.52 0.00 0.00 37.83 34.37 1hhj s LYS 6 CO 0.33 0.22 -0.07 0.42 -0.92 0.00 0.00 175.35 175.33 1hhj s ILE 7 N -1.88 0.73 -0.08 2.17 1.01 -1.26 -1.67 121.20 120.23 1hhj s ILE 7 Ca 0.51 -0.25 0.01 0.00 0.00 0.00 0.00 60.65 60.93 1hhj s ILE 7 Cb -0.11 -0.71 0.02 0.00 0.01 0.00 0.00 42.46 41.66 1hhj s ILE 7 CO 0.18 0.26 -0.10 -1.10 0.00 0.00 0.00 174.94 174.19 1hhj s GLN 8 N 0.78 1.56 -0.12 2.79 -0.21 -0.35 -4.98 119.66 119.13 1hhj s GLN 8 Ca -0.12 -0.34 0.03 0.00 0.02 0.00 0.00 55.36 54.95 1hhj s GLN 8 Cb -0.15 -1.40 0.00 0.00 1.00 0.00 0.00 33.01 32.47 1hhj s GLN 8 CO 0.01 -0.07 -0.22 0.54 -2.12 0.00 0.00 175.29 173.44 1hhj s VAL 9 N 0.98 2.20 0.21 1.09 0.11 -1.26 0.09 120.40 123.82 1hhj s VAL 9 Ca -0.09 -0.96 -0.23 0.00 -2.93 0.00 0.00 61.98 57.78 1hhj s VAL 9 Cb -0.15 -1.86 0.05 0.00 -1.53 0.00 0.00 36.38 32.89 1hhj s VAL 9 CO 0.00 0.55 0.70 -0.72 -3.33 0.00 0.00 175.10 172.31 1hhj s TYR 10 N 0.50 -0.33 0.22 1.54 1.13 -0.36 -4.58 117.35 115.46 1hhj s TYR 10 Ca -0.14 -0.01 0.02 0.00 -1.41 0.00 0.00 57.07 55.53 1hhj s TYR 10 Cb -0.17 0.64 -0.04 0.00 -1.10 0.00 0.00 41.96 41.29 1hhj s TYR 10 CO 0.05 -1.02 0.38 -1.54 -2.51 0.00 0.00 175.55 170.92 1hhj s SER 11 N -2.83 6.34 0.12 -0.18 1.04 -1.26 0.11 113.70 117.05 1hhj s SER 11 Ca 0.07 0.26 -0.15 0.00 0.48 0.00 0.00 55.95 56.60 1hhj s SER 11 Cb -0.03 -1.95 -0.02 0.00 0.10 0.00 0.00 66.02 64.12 1hhj s SER 11 CO -0.02 -0.07 1.59 -0.09 0.98 0.00 0.00 173.24 175.64 1hhj h ARG 12 N 1.61 0.64 -6.30 4.02 2.43 -1.52 -3.44 114.38 111.82 1hhj h ARG 12 Ca -0.49 -0.18 -0.59 0.00 -0.81 0.00 0.00 59.98 57.91 1hhj h ARG 12 Cb 1.21 -0.07 -0.12 0.00 -0.42 0.00 0.00 29.97 30.57 1hhj h ARG 12 CO 0.65 0.71 -0.69 -1.01 -1.51 0.00 0.00 179.97 178.13 1hhj s HIS 13 N -5.15 2.64 0.15 2.20 3.76 -1.26 -5.03 115.29 112.59 1hhj s HIS 13 Ca -0.13 -0.23 -0.34 0.00 -0.15 0.00 0.00 55.06 54.21 1hhj s HIS 13 Cb 0.10 -1.21 -0.15 0.00 1.11 0.00 0.00 32.58 32.42 1hhj s HIS 13 CO 0.78 0.59 1.33 -2.30 -0.85 0.00 0.00 174.74 174.28 1hhj n PRO 14 N -0.49 1.45 -2.38 8.40 -0.02 -1.26 -4.85 135.00 135.84 1hhj n PRO 14 Ca -0.08 0.52 -0.43 0.00 -2.02 0.00 0.00 63.50 61.49 1hhj n PRO 14 Cb 0.58 -2.14 -0.02 0.00 -0.02 0.00 0.00 33.50 31.90 1hhj n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1hhj s ALA 15 N 0.26 3.57 -0.14 3.55 0.00 -1.26 -4.99 121.76 122.74 1hhj s ALA 15 Ca 0.77 0.41 0.01 0.00 0.00 0.00 0.00 51.96 53.16 1hhj s ALA 15 Cb -0.83 -3.68 0.02 0.00 0.00 0.00 0.00 23.12 18.63 1hhj s ALA 15 CO 0.47 -1.36 -0.18 -1.21 0.00 0.00 0.00 175.76 173.48 1hhj s GLU 16 N 3.75 2.65 0.54 0.00 2.02 -1.26 -5.09 118.70 121.31 1hhj s GLU 16 Ca 0.57 -0.71 -0.21 0.00 0.02 0.00 0.00 54.97 54.64 1hhj s GLU 16 Cb -0.21 -2.25 -0.05 0.00 0.10 0.00 0.00 34.13 31.72 1hhj s GLU 16 CO 0.18 -0.12 1.31 -0.80 0.02 0.00 0.00 175.26 175.85 1hhj s ASN 17 N 1.11 5.35 0.00 -0.19 0.01 -1.26 -2.22 114.94 117.75 1hhj s ASN 17 Ca -0.02 2.65 0.00 0.00 -0.71 0.00 0.00 52.86 54.79 1hhj s ASN 17 Cb -0.14 -2.63 0.00 0.00 0.41 0.00 0.00 41.25 38.89 1hhj s ASN 17 CO -0.06 -1.50 0.00 0.61 -1.51 0.00 0.00 177.10 174.63 1hhj n GLY 18 N 0.68 2.54 3.64 0.66 0.00 -0.27 -4.96 105.19 107.47 1hhj n GLY 18 Ca 0.11 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.79 1hhj n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1hhj s LYS 19 N -0.23 2.79 0.43 1.61 1.02 -0.94 -4.95 119.74 119.46 1hhj s LYS 19 Ca 0.00 -0.56 -0.25 0.00 0.02 0.00 0.00 55.97 55.19 1hhj s LYS 19 Cb 0.00 -2.65 -0.10 0.00 -0.52 0.00 0.00 37.83 34.56 1hhj s LYS 19 CO 0.00 0.65 1.16 0.43 -0.92 0.00 0.00 175.35 176.67 1hhj n SER 20 N 1.88 1.98 -1.69 2.83 7.64 -1.26 -3.71 113.62 121.29 1hhj n SER 20 Ca -0.17 1.07 -0.03 0.00 1.01 0.00 0.00 58.87 60.75 1hhj n SER 20 Cb 0.53 -1.44 0.01 0.00 -1.01 0.00 0.00 64.21 62.30 1hhj n SER 20 CO 0.00 0.00 0.00 -3.20 -3.01 0.00 0.00 175.04 168.83 1hhj n ASN 21 N 0.28 -0.90 -3.95 6.43 2.85 0.16 -4.95 115.26 115.18 1hhj n ASN 21 Ca 0.08 -1.62 -0.21 0.00 -0.11 0.00 0.00 54.58 52.72 1hhj n ASN 21 Cb 0.40 1.50 -0.16 0.00 1.24 0.00 0.00 39.78 42.75 1hhj n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1hhj s PHE 22 N -6.33 0.94 -0.25 1.20 0.40 -1.26 -1.40 117.98 111.28 1hhj s PHE 22 Ca 0.06 -0.28 -0.15 0.00 -0.60 0.00 0.00 56.93 55.96 1hhj s PHE 22 Cb -0.02 -0.74 -0.04 0.00 0.51 0.00 0.00 43.02 42.73 1hhj s PHE 22 CO 0.05 -0.18 0.40 -1.17 0.70 0.00 0.00 175.22 175.01 1hhj s LEU 23 N 0.65 4.07 0.14 -0.37 2.96 0.65 -1.15 118.68 125.63 1hhj s LEU 23 Ca -0.10 0.38 0.07 0.00 -0.22 0.00 0.00 54.13 54.26 1hhj s LEU 23 Cb -0.13 -2.48 -0.04 0.00 0.50 0.00 0.00 46.19 44.04 1hhj s LEU 23 CO 0.01 -0.16 -0.05 0.20 -1.32 0.00 0.00 176.35 175.03 1hhj s ASN 24 N 1.45 4.60 -0.25 3.68 0.01 0.12 -0.82 114.94 123.72 1hhj s ASN 24 Ca 0.17 -0.39 -0.03 0.00 -0.71 0.00 0.00 52.86 51.90 1hhj s ASN 24 Cb -0.15 -0.94 0.08 0.00 0.41 0.00 0.00 41.25 40.65 1hhj s ASN 24 CO 0.09 0.14 0.08 0.00 -1.51 0.00 0.00 177.10 175.90 1hhj s TYR 26 N 1.87 3.27 -0.11 0.00 5.04 0.11 -1.41 117.35 126.13 1hhj s TYR 26 Ca 0.05 0.70 -0.00 0.00 -2.44 0.00 0.00 57.07 55.37 1hhj s TYR 26 Cb -0.17 -2.80 -0.02 0.00 0.35 0.00 0.00 41.96 39.32 1hhj s TYR 26 CO -0.20 -0.32 -0.10 0.14 -1.34 0.00 0.00 175.55 173.74 1hhj s VAL 27 N 2.42 3.41 0.09 3.14 -7.23 -0.44 -1.21 120.40 120.58 1hhj s VAL 27 Ca 0.23 -0.55 -0.03 0.00 -1.81 0.00 0.00 61.98 59.82 1hhj s VAL 27 Cb -0.15 -2.43 -0.03 0.00 0.56 0.00 0.00 36.38 34.33 1hhj s VAL 27 CO 0.09 0.54 0.07 -0.94 -0.31 0.00 0.00 175.10 174.55 1hhj s SER 28 N -0.06 0.32 -1.26 4.85 1.04 -0.67 -0.42 113.70 117.50 1hhj s SER 28 Ca -0.01 -0.99 0.00 0.00 0.48 0.00 0.00 55.95 55.43 1hhj s SER 28 Cb -0.14 0.28 0.00 0.00 0.10 0.00 0.00 66.02 66.27 1hhj s SER 28 CO 0.03 -0.70 0.00 0.61 0.98 0.00 0.00 173.24 174.17 1hhj n GLY 29 N -0.02 0.72 3.89 7.32 0.00 0.38 -0.20 105.19 117.27 1hhj n GLY 29 Ca -0.11 -0.39 -0.21 0.00 0.00 0.00 0.00 46.02 45.31 1hhj n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1hhj s PHE 30 N -2.55 3.11 -0.28 1.61 -0.71 -1.17 -4.07 117.98 113.92 1hhj s PHE 30 Ca 0.00 -0.17 -0.18 0.00 -1.04 0.00 0.00 56.93 55.54 1hhj s PHE 30 Cb 0.00 -1.66 0.11 0.00 -1.21 0.00 0.00 43.02 40.27 1hhj s PHE 30 CO 0.00 0.31 0.87 -1.58 -1.34 0.00 0.00 175.22 173.48 1hhj s HIS 31 N -2.17 -0.74 1.26 3.49 2.46 -0.82 -0.19 115.29 118.57 1hhj s HIS 31 Ca 0.38 1.54 -0.21 0.00 0.47 0.00 0.00 55.06 57.23 1hhj s HIS 31 Cb -0.08 0.44 0.31 0.00 -0.13 0.00 0.00 32.58 33.12 1hhj s HIS 31 CO 0.27 -0.36 1.11 -1.25 -2.47 0.00 0.00 174.74 172.04 1hhj s PRO 32 N 1.20 -1.66 0.15 2.88 0.04 -1.26 -0.13 135.00 136.21 1hhj s PRO 32 Ca -0.07 -0.22 0.26 0.00 0.04 0.00 0.00 61.00 61.02 1hhj s PRO 32 Cb -0.04 -1.56 0.81 0.00 0.04 0.00 0.00 34.50 33.75 1hhj s PRO 32 CO -0.14 -3.97 1.73 -1.13 0.04 0.00 0.00 177.00 173.52 1hhj n SER 33 N -4.92 0.62 -4.73 6.66 3.41 -1.26 -4.81 113.62 108.60 1hhj n SER 33 Ca 0.15 0.46 -0.42 0.00 -0.26 0.00 0.00 58.87 58.81 1hhj n SER 33 Cb 0.60 -0.55 -0.03 0.00 -0.26 0.00 0.00 64.21 63.97 1hhj n SER 33 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 1hhj s ASP 34 N -4.12 6.80 -0.28 4.04 1.11 -1.26 -4.97 116.67 118.00 1hhj s ASP 34 Ca 0.11 2.44 -0.24 0.00 0.18 0.00 0.00 52.55 55.04 1hhj s ASP 34 Cb 0.14 -2.60 0.09 0.00 1.07 0.00 0.00 42.92 41.62 1hhj s ASP 34 CO 0.61 -0.63 0.84 -0.51 1.18 0.00 0.00 175.17 176.66 1hhj s ILE 35 N 0.51 0.00 -0.18 0.77 2.07 -1.26 -4.75 121.20 118.37 1hhj s ILE 35 Ca 0.61 0.00 -0.05 0.00 -1.41 0.00 0.00 60.65 59.79 1hhj s ILE 35 Cb -0.38 -1.00 -0.03 0.00 0.13 0.00 0.00 42.46 41.18 1hhj s ILE 35 CO 0.36 0.00 0.01 -0.70 -1.91 0.00 0.00 174.94 172.70 1hhj s GLU 36 N 0.43 3.79 -0.06 3.50 2.12 -0.47 -4.95 118.70 123.06 1hhj s GLU 36 Ca 0.00 -0.45 0.01 0.00 0.36 0.00 0.00 54.97 54.90 1hhj s GLU 36 Cb -0.05 -3.07 0.02 0.00 0.26 0.00 0.00 34.13 31.29 1hhj s GLU 36 CO -0.04 0.21 -0.06 0.08 -0.54 0.00 0.00 175.26 174.91 1hhj s VAL 37 N 0.49 0.72 0.08 3.70 1.01 -1.26 -0.96 120.40 124.19 1hhj s VAL 37 Ca -0.00 -0.21 0.06 0.00 0.00 0.00 0.00 61.98 61.83 1hhj s VAL 37 Cb -0.14 -0.73 -0.03 0.00 0.00 0.00 0.00 36.38 35.48 1hhj s VAL 37 CO 0.02 0.28 -0.17 -1.81 0.00 0.00 0.00 175.10 173.42 1hhj s ASP 38 N 1.01 1.99 -0.06 3.32 1.01 -0.15 -4.98 116.67 118.81 1hhj s ASP 38 Ca -0.09 -0.64 0.02 0.00 0.71 0.00 0.00 52.55 52.55 1hhj s ASP 38 Cb -0.14 -0.08 -0.03 0.00 1.01 0.00 0.00 42.92 43.68 1hhj s ASP 38 CO -0.00 -0.03 -0.12 -0.76 0.21 0.00 0.00 175.17 174.47 1hhj s LEU 39 N -1.81 2.86 0.02 1.23 1.43 -1.26 0.02 118.68 121.17 1hhj s LEU 39 Ca 0.01 -0.16 0.04 0.00 -1.03 0.00 0.00 54.13 52.99 1hhj s LEU 39 Cb -0.10 -1.60 -0.02 0.00 0.03 0.00 0.00 46.19 44.50 1hhj s LEU 39 CO 0.03 0.33 -0.13 -0.76 0.23 0.00 0.00 176.35 176.06 1hhj s LEU 40 N -0.64 2.12 -0.23 1.79 1.43 0.13 -0.60 118.68 122.67 1hhj s LEU 40 Ca 0.10 -0.36 0.02 0.00 -1.03 0.00 0.00 54.13 52.85 1hhj s LEU 40 Cb -0.11 -0.57 0.05 0.00 0.03 0.00 0.00 46.19 45.59 1hhj s LEU 40 CO 0.01 0.06 -0.14 -0.75 0.23 0.00 0.00 176.35 175.76 1hhj s LYS 41 N -0.83 2.46 -1.32 1.70 2.20 0.28 -0.91 119.74 123.32 1hhj s LYS 41 Ca 0.02 -1.14 -0.09 0.00 -0.36 0.00 0.00 55.97 54.40 1hhj s LYS 41 Cb -0.07 -2.75 0.06 0.00 -1.51 0.00 0.00 37.83 33.56 1hhj s LYS 41 CO 0.01 -0.44 0.50 0.09 -0.36 0.00 0.00 175.35 175.14 1hhj n ASN 42 N 4.51 -4.04 0.00 1.43 3.02 0.75 -1.17 115.26 119.76 1hhj n ASN 42 Ca -0.16 -0.37 0.00 0.00 -0.03 0.00 0.00 54.58 54.02 1hhj n ASN 42 Cb 0.45 -3.33 0.00 0.00 -0.61 0.00 0.00 39.78 36.29 1hhj n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1hhj n GLY 43 N -1.22 2.72 3.74 7.41 0.00 -1.26 -5.02 105.19 111.56 1hhj n GLY 43 Ca -0.03 -0.51 -0.41 0.00 0.00 0.00 0.00 46.02 45.07 1hhj n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1hhj s GLU 44 N 0.00 4.53 0.00 1.61 2.12 -0.31 -4.93 118.70 121.72 1hhj s GLU 44 Ca 0.00 1.85 -0.30 0.00 0.36 0.00 0.00 54.97 56.87 1hhj s GLU 44 Cb 0.00 -3.23 -0.06 0.00 0.26 0.00 0.00 34.13 31.10 1hhj s GLU 44 CO 0.00 -0.01 1.47 0.50 -0.54 0.00 0.00 175.26 176.68 1hhj s ARG 45 N -0.54 4.26 0.15 4.30 3.52 -1.26 -0.56 118.95 128.81 1hhj s ARG 45 Ca 0.50 2.05 -0.30 0.00 -0.13 0.00 0.00 55.73 57.85 1hhj s ARG 45 Cb -0.32 -3.62 -0.07 0.00 -1.56 0.00 0.00 34.95 29.38 1hhj s ARG 45 CO 0.38 -0.63 1.21 0.42 -0.81 0.00 0.00 175.30 175.87 1hhj s ILE 46 N 2.61 3.67 -0.03 4.11 1.01 0.23 -4.93 121.20 127.87 1hhj s ILE 46 Ca 0.66 1.33 -0.10 0.00 0.00 0.00 0.00 60.65 62.55 1hhj s ILE 46 Cb -0.33 -3.85 -0.05 0.00 0.01 0.00 0.00 42.46 38.23 1hhj s ILE 46 CO 0.27 0.18 0.53 -0.33 0.00 0.00 0.00 174.94 175.59 1hhj h GLU 47 N 5.76 -0.34 -4.57 2.79 5.08 -1.94 -3.40 114.58 117.96 1hhj h GLU 47 Ca -0.44 0.02 -0.73 0.00 -1.00 0.00 0.00 59.36 57.21 1hhj h GLU 47 Cb 1.21 0.08 -0.20 0.00 0.50 0.00 0.00 28.75 30.34 1hhj h GLU 47 CO 0.77 -0.23 0.81 0.21 -1.00 0.00 0.00 179.01 179.58 1hhj s LYS 48 N -2.77 3.82 -0.16 2.33 2.20 -1.26 -4.94 119.74 118.96 1hhj s LYS 48 Ca -0.05 -2.30 0.00 0.00 -0.36 0.00 0.00 55.97 53.27 1hhj s LYS 48 Cb 0.01 -4.83 0.00 0.00 -1.51 0.00 0.00 37.83 31.50 1hhj s LYS 48 CO 0.15 -1.62 -0.16 0.08 -0.36 0.00 0.00 175.35 173.44 1hhj s VAL 49 N 1.46 2.53 0.36 4.02 1.01 -1.26 -4.70 120.40 123.81 1hhj s VAL 49 Ca 0.33 -0.81 0.07 0.00 0.00 0.00 0.00 61.98 61.57 1hhj s VAL 49 Cb -0.06 -2.07 -0.02 0.00 0.00 0.00 0.00 36.38 34.24 1hhj s VAL 49 CO -0.06 0.52 0.38 -1.61 0.00 0.00 0.00 175.10 174.32 1hhj s GLU 50 N 0.96 2.78 0.15 2.72 2.02 -0.71 -4.91 118.70 121.71 1hhj s GLU 50 Ca -0.03 -1.28 -0.05 0.00 0.02 0.00 0.00 54.97 53.63 1hhj s GLU 50 Cb -0.15 -2.56 -0.02 0.00 0.10 0.00 0.00 34.13 31.50 1hhj s GLU 50 CO -0.03 -0.02 0.18 -3.38 0.02 0.00 0.00 175.26 172.03 1hhj s HIS 51 N -2.32 0.61 1.14 1.61 -3.43 -1.26 -1.38 115.29 110.26 1hhj s HIS 51 Ca 0.45 -0.98 -0.17 0.00 -0.80 0.00 0.00 55.06 53.56 1hhj s HIS 51 Cb -0.06 -0.25 0.26 0.00 -1.43 0.00 0.00 32.58 31.09 1hhj s HIS 51 CO 0.29 -0.63 1.11 -1.54 -2.00 0.00 0.00 174.74 171.96 1hhj s SER 52 N -3.01 1.47 0.01 7.38 1.04 0.47 -4.97 113.70 116.09 1hhj s SER 52 Ca 0.21 0.79 -0.19 0.00 0.48 0.00 0.00 55.95 57.24 1hhj s SER 52 Cb 0.05 -1.17 -0.06 0.00 0.10 0.00 0.00 66.02 64.95 1hhj s SER 52 CO 0.01 -3.80 0.53 -1.81 0.98 0.00 0.00 173.24 169.15 1hhj s ASP 53 N -3.77 6.94 0.04 7.02 1.01 -1.26 -4.81 116.67 121.84 1hhj s ASP 53 Ca 0.69 1.12 -0.32 0.00 0.71 0.00 0.00 52.55 54.75 1hhj s ASP 53 Cb -0.12 -2.33 -0.11 0.00 1.01 0.00 0.00 42.92 41.36 1hhj s ASP 53 CO 0.56 0.20 1.84 -0.11 0.21 0.00 0.00 175.17 177.87 1hhj n LEU 54 N 2.27 3.72 -4.35 1.23 7.94 -1.26 -4.96 117.00 121.60 1hhj n LEU 54 Ca -0.10 0.98 -0.21 0.00 -1.11 0.00 0.00 56.01 55.57 1hhj n LEU 54 Cb 0.51 -1.46 -0.08 0.00 0.53 0.00 0.00 43.42 42.92 1hhj n LEU 54 CO 0.41 0.03 -0.13 -0.55 -1.11 0.00 0.00 177.39 176.05 1hhj s SER 55 N 3.22 2.01 0.16 1.96 0.15 -1.25 -5.08 113.70 114.86 1hhj s SER 55 Ca 0.86 -1.76 -0.12 0.00 0.70 0.00 0.00 55.95 55.63 1hhj s SER 55 Cb -0.58 0.57 0.01 0.00 -1.71 0.00 0.00 66.02 64.31 1hhj s SER 55 CO 0.43 -1.05 0.35 0.72 1.20 0.00 0.00 173.24 174.90 1hhj s PHE 56 N -3.37 0.14 0.72 3.44 -0.71 -1.26 -2.34 117.98 114.61 1hhj s PHE 56 Ca 0.36 -0.51 0.01 0.00 -1.04 0.00 0.00 56.93 55.76 1hhj s PHE 56 Cb 0.02 0.11 0.14 0.00 -1.21 0.00 0.00 43.02 42.08 1hhj s PHE 56 CO 0.25 -0.75 0.99 0.43 -1.34 0.00 0.00 175.22 174.80 1hhj n SER 57 N -0.23 1.50 -0.35 1.98 7.64 -0.26 -4.95 113.62 118.95 1hhj n SER 57 Ca -0.10 -2.23 0.08 0.00 1.01 0.00 0.00 58.87 57.62 1hhj n SER 57 Cb 0.63 -0.63 0.24 0.00 -1.01 0.00 0.00 64.21 63.45 1hhj n SER 57 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 1hhj h LYS 58 N 0.00 0.91 -0.20 1.43 3.11 -2.04 -0.20 116.57 119.58 1hhj h LYS 58 Ca -0.33 -0.05 0.00 0.00 -2.81 0.00 0.00 60.65 57.46 1hhj h LYS 58 Cb 1.25 -0.21 0.00 0.00 -1.00 0.00 0.00 32.23 32.28 1hhj h LYS 58 CO 0.37 0.60 0.00 -0.40 -2.81 0.00 0.00 179.45 177.21 1hhj n ASP 59 N -4.66 0.57 0.00 4.20 5.68 -1.26 -4.90 116.55 116.18 1hhj n ASP 59 Ca 0.19 -2.01 0.00 0.00 -0.50 0.00 0.00 54.79 52.47 1hhj n ASP 59 Cb 0.38 -0.12 0.00 0.00 -1.14 0.00 0.00 41.12 40.24 1hhj n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1hhj n TRP 60 N -0.22 0.00 -1.88 2.11 7.02 -0.09 -5.01 117.44 119.36 1hhj n TRP 60 Ca 0.03 0.00 -0.32 0.00 -1.02 0.00 0.00 57.50 56.19 1hhj n TRP 60 Cb 0.11 -0.52 0.02 0.00 -2.42 0.00 0.00 31.31 28.50 1hhj n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1hhj s SER 61 N -2.53 5.65 0.46 -0.99 1.04 -1.26 -4.65 113.70 111.42 1hhj s SER 61 Ca 0.00 1.74 0.00 0.00 0.48 0.00 0.00 55.95 58.18 1hhj s SER 61 Cb 0.00 -2.52 -0.00 0.00 0.10 0.00 0.00 66.02 63.60 1hhj s SER 61 CO 0.00 -1.26 0.68 -0.36 0.98 0.00 0.00 173.24 173.28 1hhj s PHE 62 N -2.66 3.21 -0.04 5.02 0.08 0.73 -1.11 117.98 123.21 1hhj s PHE 62 Ca 0.62 0.24 -0.16 0.00 0.12 0.00 0.00 56.93 57.74 1hhj s PHE 62 Cb -0.15 -2.34 0.03 0.00 -0.57 0.00 0.00 43.02 39.99 1hhj s PHE 62 CO 0.43 -0.39 0.35 1.52 -0.10 0.00 0.00 175.22 177.04 1hhj s TYR 63 N -2.57 -0.26 0.05 0.36 -0.85 -0.99 -0.47 117.35 112.61 1hhj s TYR 63 Ca 0.49 0.48 -0.09 0.00 -0.52 0.00 0.00 57.07 57.43 1hhj s TYR 63 Cb -0.10 0.13 0.00 0.00 0.38 0.00 0.00 41.96 42.37 1hhj s TYR 63 CO 0.38 -0.37 0.18 -0.51 -1.52 0.00 0.00 175.55 173.70 1hhj s LEU 64 N -1.03 1.45 -0.20 -3.49 1.43 0.45 -3.90 118.68 113.38 1hhj s LEU 64 Ca -0.11 -0.45 -0.00 0.00 -1.03 0.00 0.00 54.13 52.54 1hhj s LEU 64 Cb -0.04 0.91 0.02 0.00 0.03 0.00 0.00 46.19 47.10 1hhj s LEU 64 CO 0.04 -0.58 -0.14 -0.22 0.23 0.00 0.00 176.35 175.68 1hhj s LEU 65 N -2.24 2.52 0.01 1.79 2.96 -1.26 -1.33 118.68 121.13 1hhj s LEU 65 Ca -0.03 -0.67 -0.01 0.00 -0.22 0.00 0.00 54.13 53.19 1hhj s LEU 65 Cb 0.00 -1.56 -0.04 0.00 0.50 0.00 0.00 46.19 45.09 1hhj s LEU 65 CO -0.05 -0.03 0.15 -0.31 -1.32 0.00 0.00 176.35 174.79 1hhj s TYR 66 N 1.32 3.45 0.06 5.38 1.51 -0.50 -0.40 117.35 128.18 1hhj s TYR 66 Ca 0.04 0.29 -0.20 0.00 -1.01 0.00 0.00 57.07 56.18 1hhj s TYR 66 Cb -0.14 -1.78 0.05 0.00 -0.11 0.00 0.00 41.96 39.97 1hhj s TYR 66 CO -0.09 0.61 0.47 1.52 -1.11 0.00 0.00 175.55 176.95 1hhj s TYR 67 N -1.31 -0.35 0.05 2.71 1.13 -0.48 -0.55 117.35 118.54 1hhj s TYR 67 Ca 0.27 0.32 -0.13 0.00 -1.41 0.00 0.00 57.07 56.12 1hhj s TYR 67 Cb -0.12 0.30 0.02 0.00 -1.10 0.00 0.00 41.96 41.05 1hhj s TYR 67 CO 0.19 -0.63 0.29 -0.08 -2.51 0.00 0.00 175.55 172.81 1hhj s THR 68 N -2.65 0.09 0.09 -3.49 -1.32 -0.00 -1.73 115.64 106.62 1hhj s THR 68 Ca -0.04 -0.72 -0.30 0.00 -1.21 0.00 0.00 61.69 59.42 1hhj s THR 68 Cb -0.00 -0.97 -0.06 0.00 -1.51 0.00 0.00 72.50 69.96 1hhj s THR 68 CO -0.03 -0.40 1.08 -1.61 -2.21 0.00 0.00 174.62 171.45 1hhj s GLU 69 N -2.68 4.56 0.15 7.08 2.02 -1.26 -0.25 118.70 128.32 1hhj s GLU 69 Ca -0.04 1.63 -0.20 0.00 0.02 0.00 0.00 54.97 56.38 1hhj s GLU 69 Cb -0.00 -3.35 0.05 0.00 0.10 0.00 0.00 34.13 30.92 1hhj s GLU 69 CO -0.04 -0.03 0.52 -0.59 0.02 0.00 0.00 175.26 175.14 1hhj s PHE 70 N 0.45 -0.36 -0.26 1.61 -0.71 -0.50 -4.85 117.98 113.36 1hhj s PHE 70 Ca 0.52 0.09 0.01 0.00 -1.04 0.00 0.00 56.93 56.52 1hhj s PHE 70 Cb -0.27 0.43 0.07 0.00 -1.21 0.00 0.00 43.02 42.04 1hhj s PHE 70 CO 0.31 -0.80 -0.04 0.99 -1.34 0.00 0.00 175.22 174.33 1hhj s THR 71 N -3.79 1.71 0.67 -4.49 2.01 -1.26 0.37 115.64 110.86 1hhj s THR 71 Ca 0.03 -1.46 -0.17 0.00 0.31 0.00 0.00 61.69 60.40 1hhj s THR 71 Cb 0.00 -2.00 0.00 0.00 0.01 0.00 0.00 72.50 70.52 1hhj s THR 71 CO -0.11 -0.19 1.20 -2.84 -0.69 0.00 0.00 174.62 171.99 1hhj s PRO 72 N 1.29 2.54 0.11 4.92 0.02 -1.24 -4.71 135.00 137.93 1hhj s PRO 72 Ca -0.03 1.77 0.03 0.00 0.02 0.00 0.00 61.00 62.78 1hhj s PRO 72 Cb -0.19 -1.88 -0.04 0.00 0.02 0.00 0.00 34.50 32.41 1hhj s PRO 72 CO -0.07 -1.53 -0.09 0.99 -0.33 0.00 0.00 177.00 175.97 1hhj s THR 73 N -1.84 0.87 0.27 0.99 2.01 -1.26 -1.11 115.64 115.57 1hhj s THR 73 Ca 0.75 -1.83 0.09 0.00 0.31 0.00 0.00 61.69 61.01 1hhj s THR 73 Cb -0.29 -1.57 -0.02 0.00 0.01 0.00 0.00 72.50 70.63 1hhj s THR 73 CO 0.40 -0.72 1.61 -0.08 -0.69 0.00 0.00 174.62 175.14 1hhj h GLU 74 N 3.18 0.06 0.04 4.92 4.81 -1.99 -3.35 114.58 122.25 1hhj h GLU 74 Ca -0.36 -0.04 -0.13 0.00 -0.13 0.00 0.00 59.36 58.70 1hhj h GLU 74 Cb 1.18 0.01 0.01 0.00 0.63 0.00 0.00 28.75 30.58 1hhj h GLU 74 CO 0.60 0.64 -0.54 -0.22 -0.73 0.00 0.00 179.01 178.76 1hhj h LYS 75 N 0.04 0.30 -7.00 1.92 3.64 -2.02 -3.46 116.57 109.98 1hhj h LYS 75 Ca -0.01 -0.37 -0.49 0.00 -1.27 0.00 0.00 60.65 58.52 1hhj h LYS 75 Cb 1.07 0.12 0.03 0.00 -0.41 0.00 0.00 32.23 33.04 1hhj h LYS 75 CO 0.08 1.09 0.42 -0.51 -2.27 0.00 0.00 179.45 178.27 1hhj s ASP 76 N -6.68 6.46 -0.11 4.20 1.01 -1.26 -5.06 116.67 115.24 1hhj s ASP 76 Ca -0.14 2.08 -0.00 0.00 0.71 0.00 0.00 52.55 55.20 1hhj s ASP 76 Cb 0.02 -2.58 -0.02 0.00 1.01 0.00 0.00 42.92 41.34 1hhj s ASP 76 CO 0.80 -0.70 -0.10 -1.61 0.21 0.00 0.00 175.17 173.77 1hhj s GLU 77 N -2.76 3.21 0.12 8.23 2.02 -1.26 -4.76 118.70 123.51 1hhj s GLU 77 Ca 0.62 -0.62 0.09 0.00 0.02 0.00 0.00 54.97 55.09 1hhj s GLU 77 Cb -0.22 -2.66 -0.04 0.00 0.10 0.00 0.00 34.13 31.31 1hhj s GLU 77 CO 0.27 0.37 -0.23 0.71 0.02 0.00 0.00 175.26 176.40 1hhj s TYR 78 N -0.02 2.00 0.07 1.61 2.02 -1.26 -0.18 117.35 121.59 1hhj s TYR 78 Ca -0.02 -0.41 -0.18 0.00 -0.37 0.00 0.00 57.07 56.09 1hhj s TYR 78 Cb -0.14 -1.08 0.04 0.00 -0.40 0.00 0.00 41.96 40.39 1hhj s TYR 78 CO 0.03 0.28 0.43 0.00 -1.57 0.00 0.00 175.55 174.73 1hhj s ALA 79 N -1.25 -1.05 -0.16 3.71 0.00 -0.09 -1.04 121.76 121.88 1hhj s ALA 79 Ca 0.11 0.27 -0.03 0.00 0.00 0.00 0.00 51.96 52.30 1hhj s ALA 79 Cb -0.09 0.45 -0.03 0.00 0.00 0.00 0.00 23.12 23.45 1hhj s ALA 79 CO 0.05 -0.52 -0.04 0.00 0.00 0.00 0.00 175.76 175.25 1hhj s ARG 81 N 0.41 3.32 -0.00 0.00 3.52 0.10 -1.42 118.95 124.87 1hhj s ARG 81 Ca -0.04 -0.68 0.08 0.00 -0.13 0.00 0.00 55.73 54.95 1hhj s ARG 81 Cb -0.14 -2.76 -0.02 0.00 -1.56 0.00 0.00 34.95 30.47 1hhj s ARG 81 CO 0.03 0.00 -0.24 0.08 -0.81 0.00 0.00 175.30 174.36 1hhj s VAL 82 N 0.90 1.91 0.07 7.11 1.01 -0.15 -0.98 120.40 130.26 1hhj s VAL 82 Ca -0.03 -1.09 0.05 0.00 0.00 0.00 0.00 61.98 60.91 1hhj s VAL 82 Cb -0.15 -1.60 -0.03 0.00 0.00 0.00 0.00 36.38 34.61 1hhj s VAL 82 CO -0.00 0.48 -0.14 0.21 0.00 0.00 0.00 175.10 175.66 1hhj s ASN 83 N -0.71 1.61 -0.03 3.32 2.47 -0.13 -0.30 114.94 121.17 1hhj s ASN 83 Ca 0.09 -0.60 -0.29 0.00 0.42 0.00 0.00 52.86 52.48 1hhj s ASN 83 Cb -0.09 -0.05 0.11 0.00 -1.45 0.00 0.00 41.25 39.77 1hhj s ASN 83 CO -0.00 -0.08 0.91 -2.28 -3.72 0.00 0.00 177.10 171.93 1hhj s HIS 84 N -1.25 -0.34 0.54 0.43 2.46 -1.26 -1.37 115.29 114.49 1hhj s HIS 84 Ca -0.02 0.26 0.24 0.00 0.47 0.00 0.00 55.06 56.00 1hhj s HIS 84 Cb -0.10 0.53 1.40 0.00 -0.13 0.00 0.00 32.58 34.28 1hhj s HIS 84 CO 0.02 -0.51 2.04 -0.39 -2.47 0.00 0.00 174.74 173.43 1hhj h VAL 85 N 2.07 0.76 0.00 0.89 -1.51 -1.96 -1.27 116.25 115.22 1hhj h VAL 85 Ca -0.21 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.26 1hhj h VAL 85 Cb 1.23 0.80 0.00 0.00 -2.13 0.00 0.00 31.29 31.19 1hhj h VAL 85 CO 0.31 0.00 0.00 0.35 -1.23 0.00 0.00 177.57 177.00 1hhj n THR 86 N -4.34 0.07 -4.04 7.19 -2.24 -1.26 -4.69 114.28 104.96 1hhj n THR 86 Ca 0.06 0.02 -0.31 0.00 -2.27 0.00 0.00 64.05 61.55 1hhj n THR 86 Cb 0.47 -0.63 -0.16 0.00 -2.10 0.00 0.00 70.33 67.91 1hhj n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1hhj s LEU 87 N -2.15 1.89 0.28 3.22 1.43 -0.48 -4.99 118.68 117.88 1hhj s LEU 87 Ca 0.33 -0.59 -0.02 0.00 -1.03 0.00 0.00 54.13 52.82 1hhj s LEU 87 Cb 0.17 -1.26 0.42 0.00 0.03 0.00 0.00 46.19 45.55 1hhj s LEU 87 CO 0.31 -0.06 1.91 0.77 0.23 0.00 0.00 176.35 179.51 1hhj h SER 88 N 8.01 1.02 -4.32 2.29 4.64 -1.84 -3.43 113.55 119.92 1hhj h SER 88 Ca -0.38 -0.00 -0.49 0.00 -0.47 0.00 0.00 61.79 60.45 1hhj h SER 88 Cb 1.13 -0.22 -0.24 0.00 -0.31 0.00 0.00 62.40 62.76 1hhj h SER 88 CO 0.55 0.68 -0.81 -1.10 -0.87 0.00 0.00 176.83 175.28 1hhj s GLN 89 N -6.00 1.04 -0.15 4.77 -1.52 -1.26 -5.11 119.66 111.43 1hhj s GLN 89 Ca -0.12 -0.91 -0.37 0.00 -1.95 0.00 0.00 55.36 52.01 1hhj s GLN 89 Cb 0.19 -1.12 -0.14 0.00 -0.22 0.00 0.00 33.01 31.73 1hhj s GLN 89 CO 0.81 0.27 1.75 -0.35 -0.25 0.00 0.00 175.29 177.52 1hhj n PRO 90 N 1.62 1.59 -2.85 2.91 -0.04 -1.26 -4.92 135.00 132.05 1hhj n PRO 90 Ca -0.19 0.58 -0.42 0.00 -0.04 0.00 0.00 63.50 63.43 1hhj n PRO 90 Cb 0.54 -2.33 -0.04 0.00 -0.04 0.00 0.00 33.50 31.63 1hhj n PRO 90 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 1hhj s LYS 91 N 3.32 4.04 -0.20 0.54 2.47 0.58 -4.79 119.74 125.71 1hhj s LYS 91 Ca 0.94 0.81 -0.06 0.00 -1.56 0.00 0.00 55.97 56.09 1hhj s LYS 91 Cb -0.90 -3.71 -0.03 0.00 -1.46 0.00 0.00 37.83 31.73 1hhj s LYS 91 CO 0.57 -0.70 0.04 0.42 0.16 0.00 0.00 175.35 175.84 1hhj s ILE 92 N 3.12 4.38 -0.14 5.43 1.01 -1.26 -0.98 121.20 132.76 1hhj s ILE 92 Ca 0.37 -0.17 0.02 0.00 0.00 0.00 0.00 60.65 60.87 1hhj s ILE 92 Cb -0.14 -2.99 0.01 0.00 0.01 0.00 0.00 42.46 39.36 1hhj s ILE 92 CO 0.12 0.43 -0.22 -0.69 0.00 0.00 0.00 174.94 174.58 1hhj s VAL 93 N 0.78 2.03 0.26 2.92 1.01 -0.51 -4.97 120.40 121.91 1hhj s VAL 93 Ca 0.02 -0.96 -0.19 0.00 0.00 0.00 0.00 61.98 60.86 1hhj s VAL 93 Cb -0.14 -1.79 -0.09 0.00 0.00 0.00 0.00 36.38 34.36 1hhj s VAL 93 CO 0.02 0.54 0.74 -0.54 0.00 0.00 0.00 175.10 175.86 1hhj s LYS 94 N 0.83 4.19 0.15 2.72 1.02 -1.26 -0.63 119.74 126.77 1hhj s LYS 94 Ca -0.07 0.83 -0.30 0.00 0.02 0.00 0.00 55.97 56.46 1hhj s LYS 94 Cb -0.15 -2.74 -0.07 0.00 -0.52 0.00 0.00 37.83 34.35 1hhj s LYS 94 CO -0.02 0.32 1.06 -0.46 -0.92 0.00 0.00 175.35 175.33 1hhj s TRP 95 N -1.67 3.66 -0.10 3.18 -0.00 -0.21 -4.91 118.94 118.89 1hhj s TRP 95 Ca 0.47 1.65 0.03 0.00 -0.00 0.00 0.00 56.10 58.24 1hhj s TRP 95 Cb -0.15 -3.21 0.01 0.00 -0.00 0.00 0.00 33.47 30.12 1hhj s TRP 95 CO 0.20 -0.38 -0.18 0.34 -0.00 0.00 0.00 176.95 176.93 1hhj s ASP 96 N -0.02 2.59 0.00 5.86 -1.08 -1.26 -4.78 116.67 117.97 1hhj s ASP 96 Ca 0.49 -0.46 0.27 0.00 -0.52 0.00 0.00 52.55 52.32 1hhj s ASP 96 Cb -0.27 -1.18 1.29 0.00 -1.46 0.00 0.00 42.92 41.29 1hhj s ASP 96 CO 0.33 0.07 1.90 -2.11 0.52 0.00 0.00 175.17 175.88 1hhj n ARG 97 N 3.92 0.26 -0.52 4.34 1.85 -1.26 -2.84 116.66 122.41 1hhj n ARG 97 Ca -0.20 0.04 0.08 0.00 -1.00 0.00 0.00 57.85 56.77 1hhj n ARG 97 Cb 0.52 -1.50 0.31 0.00 -1.05 0.00 0.00 32.46 30.74 1hhj n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 1hhj n ASP 98 N -1.36 4.12 0.00 2.89 8.00 -1.26 -4.81 116.55 124.14 1hhj n ASP 98 Ca 0.11 -2.35 0.00 0.00 0.71 0.00 0.00 54.79 53.25 1hhj n ASP 98 Cb 0.25 -0.53 0.00 0.00 -0.02 0.00 0.00 41.12 40.82 1hhj n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04