#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mgt n ILE 1 N 0.00 1.13 -3.68 3.17 5.41 -1.26 -5.00 119.36 119.13 3mgt n ILE 1 Ca 0.00 -0.28 -0.16 0.00 1.00 0.00 0.00 62.75 63.30 3mgt n ILE 1 Cb 0.00 -1.27 -0.15 0.00 -0.71 0.00 0.00 39.64 37.50 3mgt n ILE 1 CO 0.00 0.00 0.00 -1.10 0.00 0.00 0.00 176.55 175.45 3mgt s GLN 2 N -0.65 0.04 -0.08 0.38 -0.21 -1.26 -4.48 119.66 113.40 3mgt s GLN 2 Ca 0.67 0.54 0.05 0.00 0.02 0.00 0.00 55.36 56.64 3mgt s GLN 2 Cb -0.70 -0.26 -0.00 0.00 1.00 0.00 0.00 33.01 33.05 3mgt s GLN 2 CO 0.52 -0.29 -0.24 1.03 -2.12 0.00 0.00 175.29 174.20 3mgt s ARG 3 N 2.13 2.80 0.21 2.91 0.52 0.37 -4.93 118.95 122.97 3mgt s ARG 3 Ca 0.01 -0.88 -0.29 0.00 -0.52 0.00 0.00 55.73 54.06 3mgt s ARG 3 Cb -0.12 -2.22 -0.08 0.00 0.52 0.00 0.00 34.95 33.05 3mgt s ARG 3 CO -0.06 0.26 0.89 -0.08 0.02 0.00 0.00 175.30 176.33 3mgt s THR 4 N 0.14 4.19 0.13 0.02 -1.32 -1.26 -1.56 115.64 115.97 3mgt s THR 4 Ca -0.12 1.97 -0.31 0.00 -1.21 0.00 0.00 61.69 62.01 3mgt s THR 4 Cb -0.16 -4.27 -0.09 0.00 -1.51 0.00 0.00 72.50 66.47 3mgt s THR 4 CO 0.07 0.50 1.46 -2.16 -2.21 0.00 0.00 174.62 172.28 3mgt s PRO 5 N -1.10 4.28 0.43 7.08 0.04 -1.26 -4.41 135.00 140.06 3mgt s PRO 5 Ca 0.40 2.18 -0.23 0.00 0.04 0.00 0.00 61.00 63.40 3mgt s PRO 5 Cb -0.25 -3.23 -0.09 0.00 0.04 0.00 0.00 34.50 30.97 3mgt s PRO 5 CO 0.30 -0.51 1.05 0.15 0.04 0.00 0.00 177.00 178.03 3mgt s LYS 6 N 1.20 4.04 -0.04 4.56 1.02 0.35 -4.88 119.74 125.99 3mgt s LYS 6 Ca 0.67 1.46 0.01 0.00 0.02 0.00 0.00 55.97 58.13 3mgt s LYS 6 Cb -0.39 -2.39 0.02 0.00 -0.52 0.00 0.00 37.83 34.55 3mgt s LYS 6 CO 0.31 -0.24 -0.04 0.42 -0.92 0.00 0.00 175.35 174.87 3mgt s ILE 7 N -1.77 0.50 -0.07 2.17 1.01 -1.26 -1.81 121.20 119.97 3mgt s ILE 7 Ca 0.61 -0.10 0.03 0.00 0.00 0.00 0.00 60.65 61.19 3mgt s ILE 7 Cb -0.20 -0.54 0.01 0.00 0.01 0.00 0.00 42.46 41.74 3mgt s ILE 7 CO 0.25 0.22 -0.15 -1.10 0.00 0.00 0.00 174.94 174.16 3mgt s GLN 8 N 0.95 1.96 -0.14 2.79 -0.21 -0.61 -4.99 119.66 119.42 3mgt s GLN 8 Ca -0.11 -0.53 -0.01 0.00 0.02 0.00 0.00 55.36 54.73 3mgt s GLN 8 Cb -0.14 -1.59 -0.02 0.00 1.00 0.00 0.00 33.01 32.26 3mgt s GLN 8 CO -0.00 0.09 -0.10 0.08 -2.12 0.00 0.00 175.29 173.24 3mgt s VAL 9 N 0.50 3.33 0.07 1.09 1.01 -1.26 -0.65 120.40 124.48 3mgt s VAL 9 Ca -0.14 -0.56 -0.27 0.00 0.00 0.00 0.00 61.98 61.01 3mgt s VAL 9 Cb -0.15 -2.42 0.08 0.00 0.00 0.00 0.00 36.38 33.89 3mgt s VAL 9 CO 0.04 0.51 0.93 -0.72 0.00 0.00 0.00 175.10 175.86 3mgt s TYR 10 N 0.35 -0.24 0.10 5.22 1.13 -0.03 -4.57 117.35 119.30 3mgt s TYR 10 Ca -0.09 0.03 0.00 0.00 -1.41 0.00 0.00 57.07 55.61 3mgt s TYR 10 Cb -0.15 0.58 -0.04 0.00 -1.10 0.00 0.00 41.96 41.25 3mgt s TYR 10 CO 0.05 -0.67 0.25 -1.54 -2.51 0.00 0.00 175.55 171.13 3mgt s SER 11 N -2.70 6.36 0.11 -0.18 1.04 -1.26 0.94 113.70 118.01 3mgt s SER 11 Ca 0.08 0.26 -0.18 0.00 0.48 0.00 0.00 55.95 56.60 3mgt s SER 11 Cb -0.01 -1.95 -0.06 0.00 0.10 0.00 0.00 66.02 64.10 3mgt s SER 11 CO -0.04 0.12 1.62 -0.09 0.98 0.00 0.00 173.24 175.83 3mgt h ARG 12 N 2.72 0.44 -6.34 4.02 2.43 -1.59 -3.43 114.38 112.62 3mgt h ARG 12 Ca -0.46 -0.09 -0.60 0.00 -0.81 0.00 0.00 59.98 58.01 3mgt h ARG 12 Cb 1.17 -0.06 -0.12 0.00 -0.42 0.00 0.00 29.97 30.54 3mgt h ARG 12 CO 0.73 0.49 -0.67 -1.01 -1.51 0.00 0.00 179.97 178.00 3mgt s HIS 13 N -5.42 2.77 0.26 2.20 3.76 -1.26 -5.04 115.29 112.56 3mgt s HIS 13 Ca -0.13 -0.17 -0.29 0.00 -0.15 0.00 0.00 55.06 54.31 3mgt s HIS 13 Cb 0.08 -1.33 -0.14 0.00 1.11 0.00 0.00 32.58 32.30 3mgt s HIS 13 CO 0.73 0.53 1.04 -2.30 -0.85 0.00 0.00 174.74 173.89 3mgt n PRO 14 N -0.21 1.29 -2.13 8.40 -0.02 -1.26 -4.84 135.00 136.24 3mgt n PRO 14 Ca -0.09 0.46 -0.42 0.00 -2.02 0.00 0.00 63.50 61.42 3mgt n PRO 14 Cb 0.56 -1.85 -0.03 0.00 -0.02 0.00 0.00 33.50 32.16 3mgt n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3mgt s ALA 15 N -0.85 3.62 -0.11 3.55 0.00 -1.26 -5.01 121.76 121.69 3mgt s ALA 15 Ca 0.62 0.95 -0.00 0.00 0.00 0.00 0.00 51.96 53.53 3mgt s ALA 15 Cb -0.74 -3.64 0.02 0.00 0.00 0.00 0.00 23.12 18.77 3mgt s ALA 15 CO 0.58 -1.04 -0.08 -1.21 0.00 0.00 0.00 175.76 174.00 3mgt s GLU 16 N 2.74 1.58 0.24 0.00 2.02 -1.26 -5.12 118.70 118.90 3mgt s GLU 16 Ca 0.67 -0.28 -0.31 0.00 0.02 0.00 0.00 54.97 55.07 3mgt s GLU 16 Cb -0.33 -1.60 -0.14 0.00 0.10 0.00 0.00 34.13 32.16 3mgt s GLU 16 CO 0.28 -0.25 1.35 0.09 0.02 0.00 0.00 175.26 176.75 3mgt n ASN 17 N 4.86 2.53 0.00 -0.19 3.02 -1.26 -1.59 115.26 122.63 3mgt n ASN 17 Ca -0.13 1.15 0.00 0.00 -0.03 0.00 0.00 54.58 55.57 3mgt n ASN 17 Cb 0.50 -1.40 0.00 0.00 -0.61 0.00 0.00 39.78 38.27 3mgt n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3mgt n GLY 18 N 1.98 1.29 3.50 7.41 0.00 -0.88 -4.98 105.19 113.51 3mgt n GLY 18 Ca 0.11 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.80 3mgt n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3mgt s LYS 19 N -0.17 2.67 0.59 1.61 1.02 -0.62 -4.99 119.74 119.85 3mgt s LYS 19 Ca 0.00 -0.65 -0.18 0.00 0.02 0.00 0.00 55.97 55.16 3mgt s LYS 19 Cb 0.00 -2.47 -0.07 0.00 -0.52 0.00 0.00 37.83 34.77 3mgt s LYS 19 CO 0.00 0.60 0.65 0.43 -0.92 0.00 0.00 175.35 176.10 3mgt n SER 20 N 2.40 -0.56 -3.63 2.83 7.64 -1.26 -3.98 113.62 117.06 3mgt n SER 20 Ca -0.17 0.74 0.00 0.00 1.01 0.00 0.00 58.87 60.45 3mgt n SER 20 Cb 0.52 -1.24 0.01 0.00 -1.01 0.00 0.00 64.21 62.50 3mgt n SER 20 CO 0.00 0.00 0.00 0.21 -3.01 0.00 0.00 175.04 172.24 3mgt s ASN 21 N -1.22 -0.01 -0.07 6.43 3.84 -0.45 -4.96 114.94 118.50 3mgt s ASN 21 Ca 0.71 -0.37 0.04 0.00 0.21 0.00 0.00 52.86 53.44 3mgt s ASN 21 Cb -0.43 0.29 0.00 0.00 -0.55 0.00 0.00 41.25 40.56 3mgt s ASN 21 CO 0.52 -0.57 -0.17 -0.36 -2.79 0.00 0.00 177.10 173.73 3mgt s PHE 22 N -2.17 1.86 -0.22 0.43 0.40 -1.26 -1.27 117.98 115.75 3mgt s PHE 22 Ca 0.24 -0.66 -0.18 0.00 -0.60 0.00 0.00 56.93 55.73 3mgt s PHE 22 Cb -0.01 -1.28 -0.03 0.00 0.51 0.00 0.00 43.02 42.21 3mgt s PHE 22 CO 0.01 -0.27 0.52 -1.17 0.70 0.00 0.00 175.22 175.00 3mgt s LEU 23 N 0.35 4.12 -0.02 -0.37 2.96 0.55 -1.31 118.68 124.95 3mgt s LEU 23 Ca -0.12 0.62 0.03 0.00 -0.22 0.00 0.00 54.13 54.44 3mgt s LEU 23 Cb -0.15 -2.69 -0.03 0.00 0.50 0.00 0.00 46.19 43.82 3mgt s LEU 23 CO 0.05 -0.21 -0.07 0.20 -1.32 0.00 0.00 176.35 174.99 3mgt s ASN 24 N 1.28 4.61 -0.20 3.68 0.01 0.27 -1.88 114.94 122.70 3mgt s ASN 24 Ca 0.23 -0.11 -0.01 0.00 -0.71 0.00 0.00 52.86 52.26 3mgt s ASN 24 Cb -0.15 -1.10 0.05 0.00 0.41 0.00 0.00 41.25 40.46 3mgt s ASN 24 CO 0.09 0.31 -0.03 0.00 -1.51 0.00 0.00 177.10 175.96 3mgt s TYR 26 N 1.60 3.20 -0.16 0.00 5.04 0.17 -0.88 117.35 126.32 3mgt s TYR 26 Ca -0.02 -0.27 -0.04 0.00 -2.44 0.00 0.00 57.07 54.30 3mgt s TYR 26 Cb -0.17 -2.40 -0.03 0.00 0.35 0.00 0.00 41.96 39.72 3mgt s TYR 26 CO -0.07 -0.35 -0.04 0.14 -1.34 0.00 0.00 175.55 173.89 3mgt s VAL 27 N 1.69 3.84 0.10 3.14 -7.23 -0.33 -1.57 120.40 120.04 3mgt s VAL 27 Ca 0.06 -0.37 -0.07 0.00 -1.81 0.00 0.00 61.98 59.79 3mgt s VAL 27 Cb -0.17 -2.69 -0.01 0.00 0.56 0.00 0.00 36.38 34.07 3mgt s VAL 27 CO 0.09 0.49 0.15 -0.94 -0.31 0.00 0.00 175.10 174.57 3mgt s SER 28 N 0.44 0.20 -1.01 4.85 1.04 -0.75 -0.48 113.70 117.98 3mgt s SER 28 Ca -0.04 -0.80 -0.01 0.00 0.48 0.00 0.00 55.95 55.58 3mgt s SER 28 Cb -0.14 0.32 0.00 0.00 0.10 0.00 0.00 66.02 66.30 3mgt s SER 28 CO 0.03 -0.73 0.13 0.61 0.98 0.00 0.00 173.24 174.26 3mgt n GLY 29 N -0.05 -0.10 3.70 7.32 0.00 0.19 -0.49 105.19 115.75 3mgt n GLY 29 Ca -0.13 -0.32 -0.23 0.00 0.00 0.00 0.00 46.02 45.34 3mgt n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3mgt s PHE 30 N -2.73 2.84 -0.28 1.61 -0.71 -1.14 -4.20 117.98 113.37 3mgt s PHE 30 Ca 0.07 -0.17 -0.21 0.00 -1.04 0.00 0.00 56.93 55.57 3mgt s PHE 30 Cb -0.03 -1.29 0.10 0.00 -1.21 0.00 0.00 43.02 40.59 3mgt s PHE 30 CO 0.08 0.57 0.84 -1.58 -1.34 0.00 0.00 175.22 173.80 3mgt s HIS 31 N -2.15 -0.74 0.72 3.49 2.46 -0.60 -0.80 115.29 117.67 3mgt s HIS 31 Ca 0.31 1.63 -0.12 0.00 0.47 0.00 0.00 55.06 57.35 3mgt s HIS 31 Cb -0.07 0.41 0.18 0.00 -0.13 0.00 0.00 32.58 32.96 3mgt s HIS 31 CO 0.21 -0.36 0.65 -0.35 -2.47 0.00 0.00 174.74 172.42 3mgt n PRO 32 N 3.19 -2.23 0.20 2.88 -0.04 -1.26 -0.48 135.00 137.26 3mgt n PRO 32 Ca -0.16 -1.04 0.10 0.00 -0.04 0.00 0.00 63.50 62.35 3mgt n PRO 32 Cb 0.57 -0.97 0.13 0.00 -0.04 0.00 0.00 33.50 33.19 3mgt n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3mgt h SER 33 N -1.99 0.00 -2.56 3.54 4.64 -2.00 -3.45 113.55 111.73 3mgt h SER 33 Ca -0.24 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.55 3mgt h SER 33 Cb 0.74 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 62.86 3mgt h SER 33 CO 0.16 0.13 1.10 -1.81 -0.87 0.00 0.00 176.83 175.53 3mgt s ASP 34 N -6.27 6.49 -0.15 4.97 1.11 -1.26 -4.96 116.67 116.61 3mgt s ASP 34 Ca 0.06 2.65 -0.28 0.00 0.18 0.00 0.00 52.55 55.15 3mgt s ASP 34 Cb 0.06 -2.56 0.08 0.00 1.07 0.00 0.00 42.92 41.57 3mgt s ASP 34 CO 0.69 -0.97 0.74 -0.51 1.18 0.00 0.00 175.17 176.29 3mgt s ILE 35 N 3.01 0.00 -0.15 0.77 2.07 -1.26 -4.68 121.20 120.96 3mgt s ILE 35 Ca 0.80 0.00 -0.00 0.00 -1.41 0.00 0.00 60.65 60.03 3mgt s ILE 35 Cb -0.43 -1.00 -0.01 0.00 0.13 0.00 0.00 42.46 41.15 3mgt s ILE 35 CO 0.36 0.00 -0.13 -0.70 -1.91 0.00 0.00 174.94 172.55 3mgt s GLU 36 N -0.55 3.32 -0.08 3.50 2.12 -0.19 -5.00 118.70 121.82 3mgt s GLU 36 Ca -0.06 -0.71 0.00 0.00 0.36 0.00 0.00 54.97 54.57 3mgt s GLU 36 Cb -0.02 -2.66 0.02 0.00 0.26 0.00 0.00 34.13 31.73 3mgt s GLU 36 CO 0.05 0.10 -0.06 0.08 -0.54 0.00 0.00 175.26 174.89 3mgt s VAL 37 N 0.63 0.80 0.03 3.70 1.01 -1.26 -0.89 120.40 124.41 3mgt s VAL 37 Ca -0.07 -0.19 0.07 0.00 0.00 0.00 0.00 61.98 61.79 3mgt s VAL 37 Cb -0.16 -0.83 -0.02 0.00 0.00 0.00 0.00 36.38 35.37 3mgt s VAL 37 CO 0.03 0.31 -0.21 -1.81 0.00 0.00 0.00 175.10 173.42 3mgt s ASP 38 N 1.45 2.54 -0.18 3.32 1.01 -0.03 -4.99 116.67 119.79 3mgt s ASP 38 Ca -0.01 -0.49 -0.09 0.00 0.71 0.00 0.00 52.55 52.67 3mgt s ASP 38 Cb -0.13 -0.23 -0.05 0.00 1.01 0.00 0.00 42.92 43.51 3mgt s ASP 38 CO -0.04 0.20 0.12 -0.76 0.21 0.00 0.00 175.17 174.90 3mgt s LEU 39 N -0.97 4.20 -0.13 1.23 1.43 -1.26 -0.70 118.68 122.48 3mgt s LEU 39 Ca 0.08 0.26 0.00 0.00 -1.03 0.00 0.00 54.13 53.44 3mgt s LEU 39 Cb -0.09 -2.07 -0.01 0.00 0.03 0.00 0.00 46.19 44.05 3mgt s LEU 39 CO 0.01 0.22 -0.13 -0.76 0.23 0.00 0.00 176.35 175.92 3mgt s LEU 40 N 0.09 2.70 -0.33 1.79 1.43 0.80 -0.07 118.68 125.10 3mgt s LEU 40 Ca 0.09 -0.33 -0.03 0.00 -1.03 0.00 0.00 54.13 52.83 3mgt s LEU 40 Cb -0.11 -1.61 0.06 0.00 0.03 0.00 0.00 46.19 44.56 3mgt s LEU 40 CO -0.01 0.17 0.06 -0.75 0.23 0.00 0.00 176.35 176.05 3mgt s LYS 41 N 0.32 2.39 -1.18 1.70 2.20 -0.42 -1.65 119.74 123.10 3mgt s LYS 41 Ca -0.11 -1.35 -0.04 0.00 -0.36 0.00 0.00 55.97 54.11 3mgt s LYS 41 Cb -0.16 -3.32 -0.02 0.00 -1.51 0.00 0.00 37.83 32.82 3mgt s LYS 41 CO 0.06 -0.71 0.87 0.09 -0.36 0.00 0.00 175.35 175.29 3mgt n ASN 42 N 4.66 -3.48 0.00 1.43 3.02 0.01 -2.55 115.26 118.34 3mgt n ASN 42 Ca -0.11 -0.74 0.00 0.00 -0.03 0.00 0.00 54.58 53.70 3mgt n ASN 42 Cb 0.43 -4.68 0.00 0.00 -0.61 0.00 0.00 39.78 34.93 3mgt n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3mgt n GLY 43 N -1.34 1.66 3.48 7.41 0.00 -1.26 -4.97 105.19 110.16 3mgt n GLY 43 Ca -0.21 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.48 3mgt n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3mgt s GLU 44 N -0.08 3.44 0.28 1.61 2.02 -1.06 -5.03 118.70 119.88 3mgt s GLU 44 Ca 0.00 -0.57 -0.29 0.00 0.02 0.00 0.00 54.97 54.13 3mgt s GLU 44 Cb 0.00 -2.78 -0.14 0.00 0.10 0.00 0.00 34.13 31.32 3mgt s GLU 44 CO 0.00 0.31 1.16 -2.13 0.02 0.00 0.00 175.26 174.62 3mgt n ARG 45 N 3.30 1.64 -3.42 1.61 0.63 -1.26 -1.30 116.66 117.86 3mgt n ARG 45 Ca -0.18 0.58 -0.37 0.00 -0.92 0.00 0.00 57.85 56.96 3mgt n ARG 45 Cb 0.53 -2.06 -0.06 0.00 0.45 0.00 0.00 32.46 31.31 3mgt n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 3mgt s ILE 46 N -0.83 5.24 -0.02 5.15 1.01 0.90 -4.82 121.20 127.84 3mgt s ILE 46 Ca 0.61 0.76 0.12 0.00 0.00 0.00 0.00 60.65 62.13 3mgt s ILE 46 Cb -0.67 -3.73 -0.13 0.00 0.01 0.00 0.00 42.46 37.94 3mgt s ILE 46 CO 0.58 0.35 1.15 -0.33 0.00 0.00 0.00 174.94 176.70 3mgt h GLU 47 N 6.72 0.00 -2.98 2.79 5.08 -1.93 -3.40 114.58 120.85 3mgt h GLU 47 Ca -0.41 0.00 -0.80 0.00 -1.00 0.00 0.00 59.36 57.15 3mgt h GLU 47 Cb 1.17 0.00 -0.26 0.00 0.50 0.00 0.00 28.75 30.16 3mgt h GLU 47 CO 0.76 0.67 0.96 1.17 -1.00 0.00 0.00 179.01 181.57 3mgt n LYS 48 N -3.20 4.39 -4.66 2.33 0.00 -1.26 -4.97 118.16 110.79 3mgt n LYS 48 Ca -0.04 -4.42 -0.33 0.00 0.00 0.00 0.00 58.31 53.52 3mgt n LYS 48 Cb 0.89 -2.57 -0.16 0.00 0.00 0.00 0.00 35.03 33.20 3mgt n LYS 48 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 3mgt s VAL 49 N -2.40 2.44 0.30 3.15 1.01 -1.26 -4.69 120.40 118.95 3mgt s VAL 49 Ca 0.32 -0.85 0.07 0.00 0.00 0.00 0.00 61.98 61.51 3mgt s VAL 49 Cb 0.06 -2.00 -0.02 0.00 0.00 0.00 0.00 36.38 34.41 3mgt s VAL 49 CO 0.09 0.53 0.35 -1.61 0.00 0.00 0.00 175.10 174.46 3mgt s GLU 50 N 0.74 3.02 0.05 2.72 2.02 -0.58 -4.94 118.70 121.73 3mgt s GLU 50 Ca -0.08 -1.06 -0.04 0.00 0.02 0.00 0.00 54.97 53.81 3mgt s GLU 50 Cb -0.16 -2.68 -0.02 0.00 0.10 0.00 0.00 34.13 31.37 3mgt s GLU 50 CO 0.01 0.20 0.06 -3.38 0.02 0.00 0.00 175.26 172.17 3mgt s HIS 51 N -2.17 0.31 0.93 1.61 -3.43 -1.26 -0.87 115.29 110.40 3mgt s HIS 51 Ca 0.40 -0.72 -0.12 0.00 -0.80 0.00 0.00 55.06 53.82 3mgt s HIS 51 Cb -0.08 -0.22 0.15 0.00 -1.43 0.00 0.00 32.58 31.00 3mgt s HIS 51 CO 0.28 -0.39 1.11 -1.54 -2.00 0.00 0.00 174.74 172.20 3mgt s SER 52 N -2.49 3.27 0.17 7.38 1.04 -0.19 -4.98 113.70 117.90 3mgt s SER 52 Ca 0.00 1.14 -0.30 0.00 0.48 0.00 0.00 55.95 57.27 3mgt s SER 52 Cb 0.03 -1.78 -0.07 0.00 0.10 0.00 0.00 66.02 64.29 3mgt s SER 52 CO -0.07 -2.72 1.06 -1.81 0.98 0.00 0.00 173.24 170.67 3mgt s ASP 53 N -3.73 7.34 -0.06 7.02 1.01 -1.26 -4.75 116.67 122.24 3mgt s ASP 53 Ca 0.64 2.02 -0.38 0.00 0.71 0.00 0.00 52.55 55.54 3mgt s ASP 53 Cb -0.17 -2.60 -0.16 0.00 1.01 0.00 0.00 42.92 41.00 3mgt s ASP 53 CO 0.55 -0.16 1.51 -0.11 0.21 0.00 0.00 175.17 177.18 3mgt n LEU 54 N 2.38 1.99 -4.17 1.23 7.94 -1.26 -4.95 117.00 120.15 3mgt n LEU 54 Ca 0.02 1.10 -0.15 0.00 -1.11 0.00 0.00 56.01 55.87 3mgt n LEU 54 Cb 0.47 -1.18 -0.07 0.00 0.53 0.00 0.00 43.42 43.17 3mgt n LEU 54 CO 0.53 -0.77 -0.04 -0.55 -1.11 0.00 0.00 177.39 175.45 3mgt s SER 55 N 1.78 0.84 0.12 1.96 0.15 -1.23 -5.05 113.70 112.27 3mgt s SER 55 Ca 0.90 -1.49 -0.09 0.00 0.70 0.00 0.00 55.95 55.98 3mgt s SER 55 Cb -0.99 0.54 -0.01 0.00 -1.71 0.00 0.00 66.02 63.85 3mgt s SER 55 CO 0.54 -1.08 0.23 0.72 1.20 0.00 0.00 173.24 174.85 3mgt s PHE 56 N -3.59 0.29 0.73 3.44 -0.12 -1.26 -1.37 117.98 116.09 3mgt s PHE 56 Ca 0.35 -0.69 -0.06 0.00 -0.05 0.00 0.00 56.93 56.49 3mgt s PHE 56 Cb 0.02 -0.07 0.16 0.00 -0.63 0.00 0.00 43.02 42.50 3mgt s PHE 56 CO 0.19 -0.62 0.99 0.43 -0.05 0.00 0.00 175.22 176.16 3mgt n SER 57 N -0.13 0.75 0.11 1.98 7.64 0.37 -4.92 113.62 119.42 3mgt n SER 57 Ca -0.11 -1.77 0.08 0.00 1.01 0.00 0.00 58.87 58.08 3mgt n SER 57 Cb 0.63 -0.70 0.55 0.00 -1.01 0.00 0.00 64.21 63.68 3mgt n SER 57 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 3mgt h LYS 58 N 0.00 0.25 -0.29 1.43 1.63 -2.03 -1.03 116.57 116.53 3mgt h LYS 58 Ca -0.32 -0.01 0.00 0.00 -0.85 0.00 0.00 60.65 59.46 3mgt h LYS 58 Cb 1.06 -0.06 0.00 0.00 -0.60 0.00 0.00 32.23 32.63 3mgt h LYS 58 CO 0.29 0.16 0.00 -0.40 -3.45 0.00 0.00 179.45 176.06 3mgt n ASP 59 N -4.50 1.39 0.00 4.20 5.68 -1.26 -4.89 116.55 117.18 3mgt n ASP 59 Ca 0.01 -2.03 0.00 0.00 -0.50 0.00 0.00 54.79 52.28 3mgt n ASP 59 Cb 0.14 -0.19 0.00 0.00 -1.14 0.00 0.00 41.12 39.92 3mgt n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 3mgt n TRP 60 N 0.21 0.00 -2.86 2.11 7.02 -0.39 -5.02 117.44 118.51 3mgt n TRP 60 Ca 0.08 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.18 3mgt n TRP 60 Cb 0.23 -0.15 -0.06 0.00 -2.42 0.00 0.00 31.31 28.91 3mgt n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3mgt s SER 61 N -2.94 7.36 0.47 -0.99 1.04 -1.26 -4.72 113.70 112.67 3mgt s SER 61 Ca 0.00 1.76 -0.14 0.00 0.48 0.00 0.00 55.95 58.05 3mgt s SER 61 Cb 0.00 -2.55 -0.07 0.00 0.10 0.00 0.00 66.02 63.50 3mgt s SER 61 CO 0.00 0.04 0.90 -0.36 0.98 0.00 0.00 173.24 174.80 3mgt s PHE 62 N -1.45 3.46 0.01 5.02 0.08 0.02 -0.48 117.98 124.65 3mgt s PHE 62 Ca 0.45 1.30 -0.00 0.00 0.12 0.00 0.00 56.93 58.80 3mgt s PHE 62 Cb -0.20 -2.65 -0.01 0.00 -0.57 0.00 0.00 43.02 39.58 3mgt s PHE 62 CO 0.25 -0.26 -0.02 1.52 -0.10 0.00 0.00 175.22 176.61 3mgt s TYR 63 N -2.53 0.15 0.00 0.36 1.13 -0.47 -0.64 117.35 115.35 3mgt s TYR 63 Ca 0.56 -0.30 0.00 0.00 -1.41 0.00 0.00 57.07 55.93 3mgt s TYR 63 Cb -0.10 -0.11 -0.01 0.00 -1.10 0.00 0.00 41.96 40.65 3mgt s TYR 63 CO 0.31 -0.11 -0.02 -0.51 -2.51 0.00 0.00 175.55 172.72 3mgt s LEU 64 N -0.82 2.06 -0.25 -3.49 1.43 0.37 -3.51 118.68 114.47 3mgt s LEU 64 Ca -0.09 -0.13 -0.06 0.00 -1.03 0.00 0.00 54.13 52.82 3mgt s LEU 64 Cb -0.06 -0.04 -0.01 0.00 0.03 0.00 0.00 46.19 46.11 3mgt s LEU 64 CO -0.01 -0.05 0.03 -0.22 0.23 0.00 0.00 176.35 176.33 3mgt s LEU 65 N -0.36 3.34 -0.06 1.79 2.96 -1.26 -1.18 118.68 123.91 3mgt s LEU 65 Ca -0.03 -0.42 -0.06 0.00 -0.22 0.00 0.00 54.13 53.40 3mgt s LEU 65 Cb -0.03 -1.84 -0.04 0.00 0.50 0.00 0.00 46.19 44.78 3mgt s LEU 65 CO -0.00 -0.07 0.19 -0.31 -1.32 0.00 0.00 176.35 174.83 3mgt s TYR 66 N 1.53 3.59 0.08 5.38 1.51 -0.06 -1.03 117.35 128.35 3mgt s TYR 66 Ca 0.05 0.51 -0.20 0.00 -1.01 0.00 0.00 57.07 56.42 3mgt s TYR 66 Cb -0.15 -1.93 0.05 0.00 -0.11 0.00 0.00 41.96 39.81 3mgt s TYR 66 CO 0.01 0.69 0.48 1.52 -1.11 0.00 0.00 175.55 177.14 3mgt s TYR 67 N -1.16 -0.36 -0.02 2.71 1.13 -0.05 -0.33 117.35 119.27 3mgt s TYR 67 Ca 0.21 0.27 -0.28 0.00 -1.41 0.00 0.00 57.07 55.86 3mgt s TYR 67 Cb -0.13 0.33 0.06 0.00 -1.10 0.00 0.00 41.96 41.13 3mgt s TYR 67 CO 0.11 -0.67 0.62 -0.08 -2.51 0.00 0.00 175.55 173.02 3mgt s THR 68 N -2.95 0.01 0.25 -3.49 -1.32 -0.79 -1.53 115.64 105.81 3mgt s THR 68 Ca -0.02 -0.07 -0.30 0.00 -1.21 0.00 0.00 61.69 60.09 3mgt s THR 68 Cb -0.00 -0.96 -0.09 0.00 -1.51 0.00 0.00 72.50 69.94 3mgt s THR 68 CO -0.06 -0.04 1.21 -1.61 -2.21 0.00 0.00 174.62 171.92 3mgt s GLU 69 N -1.59 4.49 0.10 7.08 2.02 -1.26 -0.33 118.70 129.20 3mgt s GLU 69 Ca -0.09 1.96 -0.13 0.00 0.02 0.00 0.00 54.97 56.73 3mgt s GLU 69 Cb -0.01 -3.18 0.02 0.00 0.10 0.00 0.00 34.13 31.06 3mgt s GLU 69 CO 0.06 -0.05 0.31 -0.59 0.02 0.00 0.00 175.26 175.00 3mgt s PHE 70 N -0.57 -0.05 -0.33 1.61 -0.71 -0.40 -4.81 117.98 112.72 3mgt s PHE 70 Ca 0.50 -0.28 0.02 0.00 -1.04 0.00 0.00 56.93 56.13 3mgt s PHE 70 Cb -0.35 0.11 0.09 0.00 -1.21 0.00 0.00 43.02 41.66 3mgt s PHE 70 CO 0.42 -0.61 0.04 0.99 -1.34 0.00 0.00 175.22 174.71 3mgt s THR 71 N -3.64 2.53 1.01 -4.49 2.01 -1.26 -1.34 115.64 110.44 3mgt s THR 71 Ca 0.03 -2.03 -0.15 0.00 0.31 0.00 0.00 61.69 59.84 3mgt s THR 71 Cb 0.03 -2.71 0.02 0.00 0.01 0.00 0.00 72.50 69.85 3mgt s THR 71 CO -0.10 -0.44 0.07 -2.65 -0.69 0.00 0.00 174.62 170.81 3mgt n PRO 72 N 4.40 -0.61 -3.52 4.92 -0.02 -1.26 -4.74 135.00 134.17 3mgt n PRO 72 Ca -0.03 -0.15 -0.13 0.00 -2.02 0.00 0.00 63.50 61.17 3mgt n PRO 72 Cb 0.42 -1.68 -0.04 0.00 -0.02 0.00 0.00 33.50 32.18 3mgt n PRO 72 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 3mgt s THR 73 N -2.29 0.02 0.13 3.45 2.01 -1.26 -2.06 115.64 115.63 3mgt s THR 73 Ca 0.54 -0.18 -0.13 0.00 0.31 0.00 0.00 61.69 62.23 3mgt s THR 73 Cb -0.17 -1.01 -0.02 0.00 0.01 0.00 0.00 72.50 71.30 3mgt s THR 73 CO 0.69 -0.10 1.53 -0.08 -0.69 0.00 0.00 174.62 175.97 3mgt h GLU 74 N 2.47 0.81 0.16 4.92 4.81 -1.97 -3.34 114.58 122.43 3mgt h GLU 74 Ca -0.32 -0.32 -0.34 0.00 -0.13 0.00 0.00 59.36 58.25 3mgt h GLU 74 Cb 1.25 -0.04 0.00 0.00 0.63 0.00 0.00 28.75 30.59 3mgt h GLU 74 CO 0.41 0.94 -1.72 1.57 -0.73 0.00 0.00 179.01 179.48 3mgt h LYS 75 N 0.62 0.33 -6.77 1.92 -0.00 -2.02 -3.47 116.57 107.19 3mgt h LYS 75 Ca 0.10 -0.57 -0.53 0.00 -0.00 0.00 0.00 60.65 59.65 3mgt h LYS 75 Cb 0.66 0.21 0.08 0.00 -0.00 0.00 0.00 32.23 33.17 3mgt h LYS 75 CO 0.04 1.23 0.91 -0.51 -0.00 0.00 0.00 179.45 181.12 3mgt s ASP 76 N -7.15 6.39 -0.08 7.07 1.01 -1.26 -5.01 116.67 117.65 3mgt s ASP 76 Ca -0.14 2.92 0.01 0.00 0.71 0.00 0.00 52.55 56.04 3mgt s ASP 76 Cb 0.06 -2.63 -0.03 0.00 1.01 0.00 0.00 42.92 41.34 3mgt s ASP 76 CO 0.85 -0.92 -0.07 -1.61 0.21 0.00 0.00 175.17 173.63 3mgt s GLU 77 N -0.10 2.85 0.16 8.23 2.02 -1.26 -4.74 118.70 125.86 3mgt s GLU 77 Ca 0.66 -0.56 0.08 0.00 0.02 0.00 0.00 54.97 55.16 3mgt s GLU 77 Cb -0.48 -2.61 -0.04 0.00 0.10 0.00 0.00 34.13 31.10 3mgt s GLU 77 CO 0.44 0.61 -0.16 0.71 0.02 0.00 0.00 175.26 176.87 3mgt s TYR 78 N -0.65 1.68 0.20 1.61 2.02 -1.26 -0.81 117.35 120.13 3mgt s TYR 78 Ca 0.10 -0.52 -0.22 0.00 -0.37 0.00 0.00 57.07 56.05 3mgt s TYR 78 Cb -0.11 -0.83 0.05 0.00 -0.40 0.00 0.00 41.96 40.67 3mgt s TYR 78 CO 0.02 0.29 0.65 0.00 -1.57 0.00 0.00 175.55 174.93 3mgt s ALA 79 N -2.31 -1.47 -0.12 3.71 0.00 -0.66 -0.10 121.76 120.81 3mgt s ALA 79 Ca 0.16 0.21 0.03 0.00 0.00 0.00 0.00 51.96 52.36 3mgt s ALA 79 Cb -0.04 0.87 0.00 0.00 0.00 0.00 0.00 23.12 23.95 3mgt s ALA 79 CO 0.06 -0.87 -0.22 0.00 0.00 0.00 0.00 175.76 174.73 3mgt s ARG 81 N 0.57 3.45 -0.06 0.00 3.52 0.12 -0.92 118.95 125.64 3mgt s ARG 81 Ca -0.13 -0.60 0.05 0.00 -0.13 0.00 0.00 55.73 54.92 3mgt s ARG 81 Cb -0.17 -2.99 -0.01 0.00 -1.56 0.00 0.00 34.95 30.23 3mgt s ARG 81 CO 0.04 -0.09 -0.21 0.08 -0.81 0.00 0.00 175.30 174.31 3mgt s VAL 82 N 1.21 1.73 -0.03 7.11 1.01 -0.21 -0.85 120.40 130.38 3mgt s VAL 82 Ca 0.03 -0.88 0.04 0.00 0.00 0.00 0.00 61.98 61.17 3mgt s VAL 82 Cb -0.14 -1.48 -0.00 0.00 0.00 0.00 0.00 36.38 34.75 3mgt s VAL 82 CO -0.01 0.49 -0.14 0.21 0.00 0.00 0.00 175.10 175.65 3mgt s ASN 83 N 0.01 1.72 0.03 3.32 2.47 -0.07 -0.39 114.94 122.03 3mgt s ASN 83 Ca -0.06 -0.27 -0.25 0.00 0.42 0.00 0.00 52.86 52.70 3mgt s ASN 83 Cb -0.13 -0.36 0.06 0.00 -1.45 0.00 0.00 41.25 39.36 3mgt s ASN 83 CO 0.03 0.14 0.58 -2.28 -3.72 0.00 0.00 177.10 171.85 3mgt s HIS 84 N -0.06 -0.51 0.55 0.43 5.65 -1.26 -1.02 115.29 119.07 3mgt s HIS 84 Ca -0.00 0.66 0.29 0.00 0.25 0.00 0.00 55.06 56.27 3mgt s HIS 84 Cb -0.08 0.39 1.46 0.00 -1.18 0.00 0.00 32.58 33.17 3mgt s HIS 84 CO 0.01 -0.66 1.91 -0.39 -0.65 0.00 0.00 174.74 174.96 3mgt h VAL 85 N 2.77 0.52 0.00 0.89 -1.51 -1.95 0.26 116.25 117.23 3mgt h VAL 85 Ca -0.30 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.17 3mgt h VAL 85 Cb 1.20 0.60 0.00 0.00 -2.13 0.00 0.00 31.29 30.97 3mgt h VAL 85 CO 0.40 0.00 0.00 0.35 -1.23 0.00 0.00 177.57 177.09 3mgt n THR 86 N -4.10 0.03 -4.39 7.19 -2.24 -1.26 -4.76 114.28 104.75 3mgt n THR 86 Ca 0.14 0.01 -0.34 0.00 -2.27 0.00 0.00 64.05 61.59 3mgt n THR 86 Cb 0.80 -0.57 -0.14 0.00 -2.10 0.00 0.00 70.33 68.33 3mgt n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3mgt s LEU 87 N -2.13 2.88 0.45 3.22 1.43 0.91 -4.95 118.68 120.48 3mgt s LEU 87 Ca 0.38 -0.31 0.19 0.00 -1.03 0.00 0.00 54.13 53.36 3mgt s LEU 87 Cb 0.19 -1.69 1.06 0.00 0.03 0.00 0.00 46.19 45.78 3mgt s LEU 87 CO 0.34 0.10 1.95 0.77 0.23 0.00 0.00 176.35 179.75 3mgt h SER 88 N 7.20 0.00 -5.04 2.29 4.64 -1.85 -3.44 113.55 117.34 3mgt h SER 88 Ca -0.33 0.00 -0.06 0.00 -0.47 0.00 0.00 61.79 60.93 3mgt h SER 88 Cb 1.19 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 63.13 3mgt h SER 88 CO 0.59 0.23 -0.03 0.00 -0.87 0.00 0.00 176.83 176.75 3mgt s GLN 89 N -4.25 1.02 0.11 4.77 -2.07 -1.26 -5.13 119.66 112.86 3mgt s GLN 89 Ca -0.03 -0.42 -0.36 0.00 -1.82 0.00 0.00 55.36 52.74 3mgt s GLN 89 Cb 0.14 0.46 -0.16 0.00 -1.09 0.00 0.00 33.01 32.36 3mgt s GLN 89 CO 0.66 -0.38 1.38 -2.30 -1.32 0.00 0.00 175.29 173.34 3mgt n PRO 90 N 0.22 1.40 -3.21 9.60 -0.02 -1.26 -4.93 135.00 136.80 3mgt n PRO 90 Ca -0.18 0.51 -0.39 0.00 -2.02 0.00 0.00 63.50 61.42 3mgt n PRO 90 Cb 0.61 -2.17 -0.06 0.00 -0.02 0.00 0.00 33.50 31.86 3mgt n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3mgt s LYS 91 N 0.49 4.21 -0.24 -0.52 2.47 0.48 -4.88 119.74 121.75 3mgt s LYS 91 Ca 0.82 0.48 -0.06 0.00 -1.56 0.00 0.00 55.97 55.64 3mgt s LYS 91 Cb -0.87 -3.56 -0.02 0.00 -1.46 0.00 0.00 37.83 31.92 3mgt s LYS 91 CO 0.45 -0.15 0.03 0.42 0.16 0.00 0.00 175.35 176.26 3mgt s ILE 92 N 1.65 4.00 -0.21 5.43 1.01 -1.26 -1.05 121.20 130.77 3mgt s ILE 92 Ca 0.26 -0.29 -0.04 0.00 0.00 0.00 0.00 60.65 60.58 3mgt s ILE 92 Cb -0.16 -2.86 -0.01 0.00 0.01 0.00 0.00 42.46 39.44 3mgt s ILE 92 CO 0.10 0.36 -0.05 -0.69 0.00 0.00 0.00 174.94 174.66 3mgt s VAL 93 N 1.57 3.44 0.20 2.92 1.01 -0.09 -4.96 120.40 124.49 3mgt s VAL 93 Ca 0.06 -0.48 -0.30 0.00 0.00 0.00 0.00 61.98 61.26 3mgt s VAL 93 Cb -0.15 -2.55 -0.08 0.00 0.00 0.00 0.00 36.38 33.60 3mgt s VAL 93 CO 0.01 0.44 1.00 -0.54 0.00 0.00 0.00 175.10 176.01 3mgt s LYS 94 N 1.25 4.74 -0.07 2.72 1.02 -1.26 -0.12 119.74 128.02 3mgt s LYS 94 Ca 0.03 1.57 -0.30 0.00 0.02 0.00 0.00 55.97 57.29 3mgt s LYS 94 Cb -0.14 -3.29 -0.04 0.00 -0.52 0.00 0.00 37.83 33.83 3mgt s LYS 94 CO -0.01 0.32 1.39 -0.46 -0.92 0.00 0.00 175.35 175.67 3mgt s TRP 95 N -0.71 2.71 -0.20 3.18 -0.00 0.85 -4.90 118.94 119.87 3mgt s TRP 95 Ca 0.44 0.79 -0.02 0.00 -0.00 0.00 0.00 56.10 57.31 3mgt s TRP 95 Cb -0.27 -3.64 -0.01 0.00 -0.00 0.00 0.00 33.47 29.55 3mgt s TRP 95 CO 0.33 -2.40 -0.08 0.34 -0.00 0.00 0.00 176.95 175.14 3mgt s ASP 96 N 2.17 4.07 0.00 5.86 -1.08 -1.26 -4.70 116.67 121.73 3mgt s ASP 96 Ca 0.62 -0.41 0.06 0.00 -0.52 0.00 0.00 52.55 52.30 3mgt s ASP 96 Cb -0.28 -1.68 0.30 0.00 -1.46 0.00 0.00 42.92 39.80 3mgt s ASP 96 CO 0.23 0.02 1.15 -2.11 0.52 0.00 0.00 175.17 174.99 3mgt n ARG 97 N 4.51 0.03 -0.25 4.34 1.85 -1.26 -1.27 116.66 124.61 3mgt n ARG 97 Ca -0.19 0.33 0.08 0.00 -1.00 0.00 0.00 57.85 57.07 3mgt n ARG 97 Cb 0.51 -1.50 0.21 0.00 -1.05 0.00 0.00 32.46 30.63 3mgt n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3mgt n ASP 98 N -1.42 3.31 0.00 2.89 8.00 -1.26 -4.66 116.55 123.41 3mgt n ASP 98 Ca 0.02 -2.04 0.00 0.00 0.71 0.00 0.00 54.79 53.49 3mgt n ASP 98 Cb 0.07 -0.33 0.00 0.00 -0.02 0.00 0.00 41.12 40.84 3mgt n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04