#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 0.55 -3.69 3.17 5.41 -1.26 -5.00 119.36 118.55 3mgt n ILE 1 Ca 0.00 -0.14 -0.19 0.00 1.00 0.00 0.00 62.75 63.42 3mgt n ILE 1 Cb 0.00 -1.89 -0.18 0.00 -0.71 0.00 0.00 39.64 36.86 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 0.24 -0.07 -0.12 0.38 -0.21 -1.26 -4.46 119.66 114.16 3mgt s GLN 2 Ca 0.70 0.36 0.03 0.00 0.02 0.00 0.00 55.36 56.47 3mgt s GLN 2 Cb -0.53 -0.46 0.00 0.00 1.00 0.00 0.00 33.01 33.03 3mgt s GLN 2 CO 0.42 -0.30 -0.23 1.03 -2.12 0.00 0.00 175.29 174.09 3mgt s ARG 3 N 2.00 3.00 0.24 2.91 0.52 0.66 -4.93 118.95 123.34 3mgt s ARG 3 Ca 0.03 -0.86 -0.30 0.00 -0.52 0.00 0.00 55.73 54.09 3mgt s ARG 3 Cb -0.12 -2.34 -0.09 0.00 0.52 0.00 0.00 34.95 32.92 3mgt s ARG 3 CO -0.03 0.09 1.21 -0.08 0.02 0.00 0.00 175.30 176.51 3mgt s THR 4 N 0.56 3.34 0.22 0.02 -1.32 -1.26 -1.66 115.64 115.53 3mgt s THR 4 Ca -0.13 1.20 -0.30 0.00 -1.21 0.00 0.00 61.69 61.25 3mgt s THR 4 Cb -0.17 -3.77 -0.09 0.00 -1.51 0.00 0.00 72.50 66.96 3mgt s THR 4 CO 0.04 0.23 1.31 -2.16 -2.21 0.00 0.00 174.62 171.83 3mgt s PRO 5 N -0.78 4.39 0.23 7.08 0.04 -1.26 -4.34 135.00 140.37 3mgt s PRO 5 Ca 0.51 2.07 -0.23 0.00 0.04 0.00 0.00 61.00 63.39 3mgt s PRO 5 Cb -0.34 -3.18 -0.09 0.00 0.04 0.00 0.00 34.50 30.93 3mgt s PRO 5 CO 0.41 -0.24 0.79 0.15 0.04 0.00 0.00 177.00 178.15 3mgt s LYS 6 N -0.33 4.42 -0.06 4.56 1.02 0.11 -4.87 119.74 124.60 3mgt s LYS 6 Ca 0.56 1.06 0.03 0.00 0.02 0.00 0.00 55.97 57.63 3mgt s LYS 6 Cb -0.37 -2.96 0.01 0.00 -0.52 0.00 0.00 37.83 33.99 3mgt s LYS 6 CO 0.40 0.41 -0.12 0.42 -0.92 0.00 0.00 175.35 175.54 3mgt s ILE 7 N -1.45 1.13 -0.08 2.17 1.01 -1.26 -1.15 121.20 121.57 3mgt s ILE 7 Ca 0.43 -0.49 0.00 0.00 0.00 0.00 0.00 60.65 60.59 3mgt s ILE 7 Cb -0.19 -1.02 0.02 0.00 0.01 0.00 0.00 42.46 41.28 3mgt s ILE 7 CO 0.23 0.35 -0.07 -1.10 0.00 0.00 0.00 174.94 174.35 3mgt s GLN 8 N 0.54 1.28 -0.18 2.79 -0.21 -0.49 -5.00 119.66 118.40 3mgt s GLN 8 Ca -0.12 -0.21 -0.04 0.00 0.02 0.00 0.00 55.36 55.01 3mgt s GLN 8 Cb -0.15 -1.29 -0.03 0.00 1.00 0.00 0.00 33.01 32.55 3mgt s GLN 8 CO 0.03 -0.16 -0.02 0.08 -2.12 0.00 0.00 175.29 173.11 3mgt s VAL 9 N 1.32 3.97 0.22 1.09 1.01 -1.26 -0.88 120.40 125.87 3mgt s VAL 9 Ca -0.03 -0.32 -0.23 0.00 0.00 0.00 0.00 61.98 61.40 3mgt s VAL 9 Cb -0.14 -2.77 0.04 0.00 0.00 0.00 0.00 36.38 33.52 3mgt s VAL 9 CO -0.03 0.46 0.77 -0.72 0.00 0.00 0.00 175.10 175.59 3mgt s TYR 10 N 0.65 -0.22 0.11 5.22 1.13 -0.45 -4.52 117.35 119.26 3mgt s TYR 10 Ca -0.01 -0.16 0.02 0.00 -1.41 0.00 0.00 57.07 55.51 3mgt s TYR 10 Cb -0.14 0.67 -0.04 0.00 -1.10 0.00 0.00 41.96 41.35 3mgt s TYR 10 CO 0.02 -1.06 0.18 -1.54 -2.51 0.00 0.00 175.55 170.64 3mgt s SER 11 N -2.89 5.98 0.13 -0.18 1.04 -1.26 0.24 113.70 116.76 3mgt s SER 11 Ca 0.10 0.10 -0.16 0.00 0.48 0.00 0.00 55.95 56.47 3mgt s SER 11 Cb -0.04 -1.73 -0.01 0.00 0.10 0.00 0.00 66.02 64.34 3mgt s SER 11 CO 0.03 0.12 1.64 -0.09 0.98 0.00 0.00 173.24 175.92 3mgt h ARG 12 N 2.79 0.62 -6.35 4.02 2.43 -1.52 -3.43 114.38 112.93 3mgt h ARG 12 Ca -0.47 -0.14 -0.60 0.00 -0.81 0.00 0.00 59.98 57.96 3mgt h ARG 12 Cb 1.18 -0.09 -0.12 0.00 -0.42 0.00 0.00 29.97 30.52 3mgt h ARG 12 CO 0.69 0.63 -0.69 -1.01 -1.51 0.00 0.00 179.97 178.08 3mgt s HIS 13 N -5.36 2.69 0.00 2.20 3.76 -1.26 -5.03 115.29 112.29 3mgt s HIS 13 Ca -0.13 -0.21 -0.37 0.00 -0.15 0.00 0.00 55.06 54.20 3mgt s HIS 13 Cb 0.10 -1.27 -0.16 0.00 1.11 0.00 0.00 32.58 32.36 3mgt s HIS 13 CO 0.76 0.55 1.49 -2.30 -0.85 0.00 0.00 174.74 174.39 3mgt n PRO 14 N -0.27 1.32 -1.74 8.40 -0.02 -1.26 -4.83 135.00 136.59 3mgt n PRO 14 Ca -0.09 0.48 -0.42 0.00 -2.02 0.00 0.00 63.50 61.44 3mgt n PRO 14 Cb 0.56 -2.15 -0.03 0.00 -0.02 0.00 0.00 33.50 31.86 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 1.42 3.84 -0.09 3.55 0.00 -1.26 -5.00 121.76 124.22 3mgt s ALA 15 Ca 0.87 1.50 -0.00 0.00 0.00 0.00 0.00 51.96 54.33 3mgt s ALA 15 Cb -0.94 -3.72 0.02 0.00 0.00 0.00 0.00 23.12 18.49 3mgt s ALA 15 CO 0.50 -1.06 -0.07 -1.21 0.00 0.00 0.00 175.76 173.93 3mgt s GLU 16 N 1.94 1.34 0.26 0.00 2.02 -1.26 -5.12 118.70 117.89 3mgt s GLU 16 Ca 0.77 -0.20 -0.30 0.00 0.02 0.00 0.00 54.97 55.25 3mgt s GLU 16 Cb -0.47 -1.40 -0.13 0.00 0.10 0.00 0.00 34.13 32.22 3mgt s GLU 16 CO 0.34 -0.22 1.41 0.09 0.02 0.00 0.00 175.26 176.90 3mgt n ASN 17 N 4.76 2.88 0.00 -0.19 3.02 -1.26 -1.48 115.26 122.99 3mgt n ASN 17 Ca -0.14 1.15 0.00 0.00 -0.03 0.00 0.00 54.58 55.57 3mgt n ASN 17 Cb 0.50 -1.46 0.00 0.00 -0.61 0.00 0.00 39.78 38.22 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 1.92 1.77 3.52 7.41 0.00 -0.43 -4.98 105.19 114.40 3mgt n GLY 18 Ca 0.10 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.78 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 3.04 0.55 1.61 1.02 -0.55 -4.98 119.74 120.26 3mgt s LYS 19 Ca 0.00 -0.58 -0.20 0.00 0.02 0.00 0.00 55.97 55.21 3mgt s LYS 19 Cb 0.00 -2.65 -0.07 0.00 -0.52 0.00 0.00 37.83 34.59 3mgt s LYS 19 CO 0.00 0.49 0.86 0.43 -0.92 0.00 0.00 175.35 176.21 3mgt n SER 20 N 2.74 0.42 -3.38 2.83 7.64 -1.26 -3.99 113.62 118.62 3mgt n SER 20 Ca -0.18 0.85 -0.03 0.00 1.01 0.00 0.00 58.87 60.52 3mgt n SER 20 Cb 0.53 -1.32 0.02 0.00 -1.01 0.00 0.00 64.21 62.42 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 -1.10 -0.01 -0.05 6.43 3.84 -0.49 -4.98 114.94 118.57 3mgt s ASN 21 Ca 0.71 -0.67 0.06 0.00 0.21 0.00 0.00 52.86 53.17 3mgt s ASN 21 Cb -0.46 0.50 -0.01 0.00 -0.55 0.00 0.00 41.25 40.74 3mgt s ASN 21 CO 0.51 -1.00 -0.23 -0.36 -2.79 0.00 0.00 177.10 173.23 3mgt s PHE 22 N -2.24 2.26 -0.33 0.43 0.40 -1.26 -1.55 117.98 115.70 3mgt s PHE 22 Ca 0.21 -0.66 -0.18 0.00 -0.60 0.00 0.00 56.93 55.70 3mgt s PHE 22 Cb -0.03 -1.49 -0.01 0.00 0.51 0.00 0.00 43.02 42.01 3mgt s PHE 22 CO 0.05 -0.20 0.51 -1.17 0.70 0.00 0.00 175.22 175.11 3mgt s LEU 23 N -0.13 4.26 -0.07 -0.37 2.96 0.15 -1.14 118.68 124.33 3mgt s LEU 23 Ca -0.03 0.12 -0.02 0.00 -0.22 0.00 0.00 54.13 53.98 3mgt s LEU 23 Cb -0.13 -2.60 -0.04 0.00 0.50 0.00 0.00 46.19 43.92 3mgt s LEU 23 CO 0.03 -0.42 0.05 0.20 -1.32 0.00 0.00 176.35 174.89 3mgt s ASN 24 N 1.71 5.59 -0.26 3.68 0.01 0.14 -2.18 114.94 123.64 3mgt s ASN 24 Ca 0.19 0.21 0.01 0.00 -0.71 0.00 0.00 52.86 52.56 3mgt s ASN 24 Cb -0.15 -1.64 0.07 0.00 0.41 0.00 0.00 41.25 39.94 3mgt s ASN 24 CO 0.12 0.35 -0.02 0.00 -1.51 0.00 0.00 177.10 176.04 3mgt s TYR 26 N 1.34 3.17 -0.13 0.00 5.04 -0.06 -1.39 117.35 125.31 3mgt s TYR 26 Ca -0.02 0.09 -0.05 0.00 -2.44 0.00 0.00 57.07 54.65 3mgt s TYR 26 Cb -0.19 -2.96 -0.04 0.00 0.35 0.00 0.00 41.96 39.12 3mgt s TYR 26 CO -0.08 -0.59 0.03 0.14 -1.34 0.00 0.00 175.55 173.71 3mgt s VAL 27 N 2.41 4.56 0.16 3.14 -7.23 -0.39 -1.40 120.40 121.65 3mgt s VAL 27 Ca 0.18 -0.13 -0.10 0.00 -1.81 0.00 0.00 61.98 60.12 3mgt s VAL 27 Cb -0.15 -2.99 -0.00 0.00 0.56 0.00 0.00 36.38 33.79 3mgt s VAL 27 CO 0.14 0.54 0.31 -0.94 -0.31 0.00 0.00 175.10 174.83 3mgt s SER 28 N -0.27 0.00 -1.13 4.85 1.04 -0.30 -0.79 113.70 117.11 3mgt s SER 28 Ca 0.07 -0.78 0.00 0.00 0.48 0.00 0.00 55.95 55.73 3mgt s SER 28 Cb -0.12 0.44 0.00 0.00 0.10 0.00 0.00 66.02 66.44 3mgt s SER 28 CO 0.02 -0.89 0.00 0.61 0.98 0.00 0.00 173.24 173.96 3mgt n GLY 29 N -0.21 1.18 3.98 7.32 0.00 -0.47 0.07 105.19 117.04 3mgt n GLY 29 Ca -0.09 -0.39 -0.20 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 -2.31 3.28 -0.29 1.61 -0.71 -1.15 -4.36 117.98 114.05 3mgt s PHE 30 Ca 0.00 -0.05 -0.19 0.00 -1.04 0.00 0.00 56.93 55.65 3mgt s PHE 30 Cb 0.00 -1.86 0.16 0.00 -1.21 0.00 0.00 43.02 40.11 3mgt s PHE 30 CO 0.00 0.14 1.09 -1.58 -1.34 0.00 0.00 175.22 173.52 3mgt s HIS 31 N -2.15 -0.41 0.27 3.49 2.46 -0.67 -1.20 115.29 117.09 3mgt s HIS 31 Ca 0.41 0.85 -0.05 0.00 0.47 0.00 0.00 55.06 56.75 3mgt s HIS 31 Cb -0.09 0.31 0.07 0.00 -0.13 0.00 0.00 32.58 32.73 3mgt s HIS 31 CO 0.31 -0.20 0.22 -0.35 -2.47 0.00 0.00 174.74 172.26 3mgt n PRO 32 N 3.08 -1.66 0.18 2.88 -0.04 -1.26 -0.25 135.00 137.93 3mgt n PRO 32 Ca -0.16 -0.36 0.08 0.00 -0.04 0.00 0.00 63.50 63.02 3mgt n PRO 32 Cb 0.57 -0.35 0.10 0.00 -0.04 0.00 0.00 33.50 33.77 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 -1.54 0.00 -2.40 3.54 4.64 -2.00 -3.45 113.55 112.34 3mgt h SER 33 Ca -0.09 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.70 3mgt h SER 33 Cb 0.27 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 62.38 3mgt h SER 33 CO 0.06 0.21 1.21 -1.81 -0.87 0.00 0.00 176.83 175.62 3mgt s ASP 34 N -6.25 6.44 -0.06 4.97 1.11 -1.26 -4.95 116.67 116.66 3mgt s ASP 34 Ca 0.05 2.70 -0.26 0.00 0.18 0.00 0.00 52.55 55.23 3mgt s ASP 34 Cb 0.06 -2.54 0.06 0.00 1.07 0.00 0.00 42.92 41.57 3mgt s ASP 34 CO 0.71 -1.05 0.58 -0.51 1.18 0.00 0.00 175.17 176.08 3mgt s ILE 35 N 4.08 0.01 -0.17 0.77 2.07 -1.26 -4.67 121.20 122.03 3mgt s ILE 35 Ca 0.87 -0.12 0.01 0.00 -1.41 0.00 0.00 60.65 60.00 3mgt s ILE 35 Cb -0.44 -0.88 0.01 0.00 0.13 0.00 0.00 42.46 41.29 3mgt s ILE 35 CO 0.41 -0.07 -0.19 -0.70 -1.91 0.00 0.00 174.94 172.48 3mgt s GLU 36 N -1.04 3.04 -0.09 3.50 2.12 -0.49 -4.99 118.70 120.76 3mgt s GLU 36 Ca -0.10 -0.81 0.02 0.00 0.36 0.00 0.00 54.97 54.43 3mgt s GLU 36 Cb -0.02 -2.58 0.02 0.00 0.26 0.00 0.00 34.13 31.81 3mgt s GLU 36 CO 0.07 -0.15 -0.13 0.08 -0.54 0.00 0.00 175.26 174.60 3mgt s VAL 37 N 1.17 1.24 -0.00 3.70 1.01 -1.26 -0.45 120.40 125.80 3mgt s VAL 37 Ca 0.02 -0.51 0.05 0.00 0.00 0.00 0.00 61.98 61.54 3mgt s VAL 37 Cb -0.14 -1.15 -0.01 0.00 0.00 0.00 0.00 36.38 35.08 3mgt s VAL 37 CO -0.09 0.39 -0.17 -1.81 0.00 0.00 0.00 175.10 173.42 3mgt s ASP 38 N 0.92 1.94 -0.10 3.32 1.01 0.38 -4.98 116.67 119.17 3mgt s ASP 38 Ca -0.09 -0.32 -0.11 0.00 0.71 0.00 0.00 52.55 52.73 3mgt s ASP 38 Cb -0.15 -0.21 -0.05 0.00 1.01 0.00 0.00 42.92 43.53 3mgt s ASP 38 CO 0.00 0.19 0.26 -0.76 0.21 0.00 0.00 175.17 175.07 3mgt s LEU 39 N -0.50 4.37 -0.00 1.23 1.43 -1.26 -0.35 118.68 123.60 3mgt s LEU 39 Ca 0.06 0.61 0.08 0.00 -1.03 0.00 0.00 54.13 53.85 3mgt s LEU 39 Cb -0.07 -2.30 -0.02 0.00 0.03 0.00 0.00 46.19 43.83 3mgt s LEU 39 CO -0.00 0.29 -0.25 -0.76 0.23 0.00 0.00 176.35 175.85 3mgt s LEU 40 N -0.57 2.08 -0.21 1.79 1.43 0.94 0.09 118.68 124.23 3mgt s LEU 40 Ca 0.18 -0.49 0.02 0.00 -1.03 0.00 0.00 54.13 52.80 3mgt s LEU 40 Cb -0.14 -1.28 0.04 0.00 0.03 0.00 0.00 46.19 44.84 3mgt s LEU 40 CO 0.06 0.29 -0.14 -0.75 0.23 0.00 0.00 176.35 176.05 3mgt s LYS 41 N -0.76 2.44 -1.46 1.70 2.20 0.11 -1.59 119.74 122.38 3mgt s LYS 41 Ca 0.10 -1.02 -0.04 0.00 -0.36 0.00 0.00 55.97 54.65 3mgt s LYS 41 Cb -0.10 -2.64 0.03 0.00 -1.51 0.00 0.00 37.83 33.61 3mgt s LYS 41 CO -0.00 -0.40 0.52 0.09 -0.36 0.00 0.00 175.35 175.19 3mgt n ASN 42 N 4.57 -1.09 0.00 1.43 3.02 0.14 -1.70 115.26 121.63 3mgt n ASN 42 Ca -0.17 -0.99 0.00 0.00 -0.03 0.00 0.00 54.58 53.39 3mgt n ASN 42 Cb 0.46 -3.08 0.00 0.00 -0.61 0.00 0.00 39.78 36.55 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 -1.86 2.12 3.58 7.41 0.00 -1.26 -5.02 105.19 110.17 3mgt n GLY 43 Ca -0.23 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.46 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 -0.24 2.65 0.03 1.61 2.02 -0.69 -5.03 118.70 119.06 3mgt s GLU 44 Ca 0.00 -0.63 -0.30 0.00 0.02 0.00 0.00 54.97 54.05 3mgt s GLU 44 Cb 0.00 -2.54 -0.07 0.00 0.10 0.00 0.00 34.13 31.62 3mgt s GLU 44 CO 0.00 0.64 1.58 0.50 0.02 0.00 0.00 175.26 177.99 3mgt s ARG 45 N -1.08 4.22 0.08 1.61 3.52 -1.26 -0.71 118.95 125.32 3mgt s ARG 45 Ca 0.14 2.20 -0.30 0.00 -0.13 0.00 0.00 55.73 57.64 3mgt s ARG 45 Cb -0.11 -3.65 -0.05 0.00 -1.56 0.00 0.00 34.95 29.58 3mgt s ARG 45 CO 0.04 -0.70 1.03 0.42 -0.81 0.00 0.00 175.30 175.27 3mgt s ILE 46 N 2.79 4.46 -0.03 4.11 1.01 0.11 -4.91 121.20 128.74 3mgt s ILE 46 Ca 0.71 1.90 0.01 0.00 0.00 0.00 0.00 60.65 63.27 3mgt s ILE 46 Cb -0.36 -4.22 -0.26 0.00 0.01 0.00 0.00 42.46 37.63 3mgt s ILE 46 CO 0.30 0.23 0.71 -0.33 0.00 0.00 0.00 174.94 175.85 3mgt h GLU 47 N 6.11 0.17 -3.50 2.79 5.08 -1.94 -3.40 114.58 119.89 3mgt h GLU 47 Ca -0.42 -0.28 -0.77 0.00 -1.00 0.00 0.00 59.36 56.88 3mgt h GLU 47 Cb 1.21 0.11 -0.20 0.00 0.50 0.00 0.00 28.75 30.37 3mgt h GLU 47 CO 0.74 0.95 1.46 1.17 -1.00 0.00 0.00 179.01 182.33 3mgt n LYS 48 N -3.33 3.84 -5.17 2.33 0.00 -1.26 -4.95 118.16 109.62 3mgt n LYS 48 Ca -0.19 -3.94 -0.32 0.00 0.00 0.00 0.00 58.31 53.86 3mgt n LYS 48 Cb 1.04 -2.79 -0.17 0.00 0.00 0.00 0.00 35.03 33.11 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 -0.53 2.03 0.34 3.15 1.01 -1.26 -4.66 120.40 120.48 3mgt s VAL 49 Ca 0.37 -1.00 0.08 0.00 0.00 0.00 0.00 61.98 61.43 3mgt s VAL 49 Cb 0.05 -1.76 -0.03 0.00 0.00 0.00 0.00 36.38 34.64 3mgt s VAL 49 CO 0.03 0.55 0.24 -1.61 0.00 0.00 0.00 175.10 174.31 3mgt s GLU 50 N 0.38 2.59 0.05 2.72 2.02 -0.47 -4.94 118.70 121.05 3mgt s GLU 50 Ca -0.18 -1.39 0.00 0.00 0.02 0.00 0.00 54.97 53.41 3mgt s GLU 50 Cb -0.18 -2.37 -0.03 0.00 0.10 0.00 0.00 34.13 31.65 3mgt s GLU 50 CO 0.08 0.09 -0.04 -3.38 0.02 0.00 0.00 175.26 172.03 3mgt s HIS 51 N -2.35 0.52 1.13 1.61 -3.43 -1.26 -0.54 115.29 110.96 3mgt s HIS 51 Ca 0.40 -0.82 -0.17 0.00 -0.80 0.00 0.00 55.06 53.68 3mgt s HIS 51 Cb -0.04 -0.35 0.25 0.00 -1.43 0.00 0.00 32.58 31.01 3mgt s HIS 51 CO 0.25 -0.25 1.10 -1.54 -2.00 0.00 0.00 174.74 172.30 3mgt s SER 52 N -2.34 1.54 0.01 7.38 1.04 0.29 -4.98 113.70 116.64 3mgt s SER 52 Ca -0.01 0.83 -0.30 0.00 0.48 0.00 0.00 55.95 56.95 3mgt s SER 52 Cb 0.00 -1.24 -0.03 0.00 0.10 0.00 0.00 66.02 64.85 3mgt s SER 52 CO -0.05 -3.76 0.96 -1.81 0.98 0.00 0.00 173.24 169.55 3mgt s ASP 53 N -3.73 7.37 -0.03 7.02 1.01 -1.26 -4.77 116.67 122.28 3mgt s ASP 53 Ca 0.69 1.65 -0.37 0.00 0.71 0.00 0.00 52.55 55.23 3mgt s ASP 53 Cb -0.13 -2.56 -0.15 0.00 1.01 0.00 0.00 42.92 41.08 3mgt s ASP 53 CO 0.57 -0.22 1.57 -0.11 0.21 0.00 0.00 175.17 177.19 3mgt n LEU 54 N 3.72 2.35 -4.19 1.23 7.94 -1.26 -4.94 117.00 121.85 3mgt n LEU 54 Ca 0.05 1.08 -0.17 0.00 -1.11 0.00 0.00 56.01 55.86 3mgt n LEU 54 Cb 0.51 -1.24 -0.06 0.00 0.53 0.00 0.00 43.42 43.16 3mgt n LEU 54 CO 0.52 -0.61 0.00 -0.55 -1.11 0.00 0.00 177.39 175.64 3mgt s SER 55 N 1.95 1.31 0.20 1.96 0.15 -1.23 -5.05 113.70 112.98 3mgt s SER 55 Ca 0.89 -1.63 -0.10 0.00 0.70 0.00 0.00 55.95 55.81 3mgt s SER 55 Cb -0.91 0.60 -0.01 0.00 -1.71 0.00 0.00 66.02 63.99 3mgt s SER 55 CO 0.52 -1.17 0.34 0.72 1.20 0.00 0.00 173.24 174.85 3mgt s PHE 56 N -3.27 0.47 0.00 3.44 -0.12 -1.26 -1.60 117.98 115.64 3mgt s PHE 56 Ca 0.36 -0.81 0.00 0.00 -0.05 0.00 0.00 56.93 56.43 3mgt s PHE 56 Cb 0.01 -0.02 0.00 0.00 -0.63 0.00 0.00 43.02 42.38 3mgt s PHE 56 CO 0.24 -0.81 0.00 0.43 -0.05 0.00 0.00 175.22 175.03 3mgt n SER 57 N -0.29 0.00 0.17 1.98 7.64 -0.13 -4.94 113.62 118.05 3mgt n SER 57 Ca -0.04 -0.98 0.03 0.00 1.01 0.00 0.00 58.87 58.89 3mgt n SER 57 Cb 0.63 0.00 0.41 0.00 -1.01 0.00 0.00 64.21 64.24 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 0.10 -0.44 1.43 1.63 -2.03 -2.44 116.57 114.82 3mgt h LYS 58 Ca 0.00 -0.03 0.00 0.00 -0.85 0.00 0.00 60.65 59.77 3mgt h LYS 58 Cb 0.00 -0.01 0.00 0.00 -0.60 0.00 0.00 32.23 31.62 3mgt h LYS 58 CO 0.00 0.33 0.00 -0.40 -3.45 0.00 0.00 179.45 175.93 3mgt n ASP 59 N -4.23 2.21 0.00 4.20 5.75 -1.26 -4.91 116.55 118.32 3mgt n ASP 59 Ca -0.02 -2.07 0.00 0.00 -0.01 0.00 0.00 54.79 52.69 3mgt n ASP 59 Cb 0.31 -0.30 0.00 0.00 -1.03 0.00 0.00 41.12 40.09 3mgt n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3mgt n TRP 60 N 0.55 0.00 -2.64 2.11 7.02 -0.92 -5.02 117.44 118.54 3mgt n TRP 60 Ca 0.13 0.00 -0.36 0.00 -1.02 0.00 0.00 57.50 56.24 3mgt n TRP 60 Cb 0.38 -0.22 -0.05 0.00 -2.42 0.00 0.00 31.31 29.00 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 -3.01 6.95 0.42 -0.99 1.04 -1.26 -4.71 113.70 112.13 3mgt s SER 61 Ca 0.00 1.94 -0.08 0.00 0.48 0.00 0.00 55.95 58.30 3mgt s SER 61 Cb 0.00 -2.58 -0.05 0.00 0.10 0.00 0.00 66.02 63.49 3mgt s SER 61 CO 0.00 -0.35 0.74 -0.36 0.98 0.00 0.00 173.24 174.25 3mgt s PHE 62 N -1.70 3.51 -0.01 5.02 0.08 -0.34 -0.95 117.98 123.58 3mgt s PHE 62 Ca 0.56 0.90 -0.03 0.00 0.12 0.00 0.00 56.93 58.48 3mgt s PHE 62 Cb -0.20 -2.34 -0.00 0.00 -0.57 0.00 0.00 43.02 39.91 3mgt s PHE 62 CO 0.25 -0.13 0.06 1.52 -0.10 0.00 0.00 175.22 176.82 3mgt s TYR 63 N -2.47 0.03 0.00 0.36 1.13 -0.63 -1.37 117.35 114.40 3mgt s TYR 63 Ca 0.49 -0.05 0.01 0.00 -1.41 0.00 0.00 57.07 56.11 3mgt s TYR 63 Cb -0.10 -0.04 -0.01 0.00 -1.10 0.00 0.00 41.96 40.71 3mgt s TYR 63 CO 0.36 -0.12 -0.03 -0.51 -2.51 0.00 0.00 175.55 172.74 3mgt s LEU 64 N -0.59 2.05 -0.27 -3.49 1.43 0.03 -3.58 118.68 114.27 3mgt s LEU 64 Ca -0.07 -0.12 -0.06 0.00 -1.03 0.00 0.00 54.13 52.85 3mgt s LEU 64 Cb -0.04 -0.10 -0.00 0.00 0.03 0.00 0.00 46.19 46.08 3mgt s LEU 64 CO 0.00 -0.02 0.05 -0.22 0.23 0.00 0.00 176.35 176.39 3mgt s LEU 65 N -0.31 3.55 -0.11 1.79 2.96 -1.26 -1.26 118.68 124.04 3mgt s LEU 65 Ca -0.02 -0.54 -0.08 0.00 -0.22 0.00 0.00 54.13 53.27 3mgt s LEU 65 Cb -0.02 -1.86 -0.04 0.00 0.50 0.00 0.00 46.19 44.77 3mgt s LEU 65 CO -0.00 -0.12 0.17 -0.31 -1.32 0.00 0.00 176.35 174.76 3mgt s TYR 66 N 1.52 3.60 0.14 5.38 1.51 -0.49 -0.55 117.35 128.46 3mgt s TYR 66 Ca 0.04 0.57 -0.14 0.00 -1.01 0.00 0.00 57.07 56.52 3mgt s TYR 66 Cb -0.16 -1.99 0.02 0.00 -0.11 0.00 0.00 41.96 39.72 3mgt s TYR 66 CO 0.01 0.70 0.38 1.52 -1.11 0.00 0.00 175.55 177.05 3mgt s TYR 67 N -0.94 -0.06 -0.08 2.71 1.13 0.30 -0.11 117.35 120.31 3mgt s TYR 67 Ca 0.15 -0.29 -0.31 0.00 -1.41 0.00 0.00 57.07 55.22 3mgt s TYR 67 Cb -0.12 0.20 0.08 0.00 -1.10 0.00 0.00 41.96 41.01 3mgt s TYR 67 CO 0.05 -0.72 0.72 -0.08 -2.51 0.00 0.00 175.55 173.01 3mgt s THR 68 N -3.85 0.00 0.30 -3.49 -1.32 -0.92 -1.37 115.64 104.98 3mgt s THR 68 Ca 0.06 0.00 -0.29 0.00 -1.21 0.00 0.00 61.69 60.25 3mgt s THR 68 Cb 0.02 -1.00 -0.10 0.00 -1.51 0.00 0.00 72.50 69.91 3mgt s THR 68 CO -0.09 0.00 1.29 -1.61 -2.21 0.00 0.00 174.62 172.00 3mgt s GLU 69 N -1.09 4.40 0.15 7.08 2.02 -1.26 -0.68 118.70 129.33 3mgt s GLU 69 Ca -0.09 2.13 -0.21 0.00 0.02 0.00 0.00 54.97 56.82 3mgt s GLU 69 Cb -0.00 -3.11 0.06 0.00 0.10 0.00 0.00 34.13 31.18 3mgt s GLU 69 CO 0.08 -0.16 0.56 -0.59 0.02 0.00 0.00 175.26 175.17 3mgt s PHE 70 N -0.85 -0.45 -0.30 1.61 -0.71 -0.59 -4.84 117.98 111.86 3mgt s PHE 70 Ca 0.50 0.21 0.03 0.00 -1.04 0.00 0.00 56.93 56.64 3mgt s PHE 70 Cb -0.38 0.49 0.08 0.00 -1.21 0.00 0.00 43.02 42.00 3mgt s PHE 70 CO 0.48 -0.82 -0.02 0.99 -1.34 0.00 0.00 175.22 174.51 3mgt s THR 71 N -3.77 2.05 0.70 -4.49 2.01 -1.26 -1.40 115.64 109.48 3mgt s THR 71 Ca 0.02 -1.89 -0.16 0.00 0.31 0.00 0.00 61.69 59.97 3mgt s THR 71 Cb -0.00 -2.36 -0.02 0.00 0.01 0.00 0.00 72.50 70.13 3mgt s THR 71 CO -0.12 -0.34 0.81 -2.65 -0.69 0.00 0.00 174.62 171.63 3mgt n PRO 72 N 4.41 0.49 -4.12 4.92 -0.02 -1.26 -4.73 135.00 134.69 3mgt n PRO 72 Ca -0.05 0.21 -0.11 0.00 -2.02 0.00 0.00 63.50 61.53 3mgt n PRO 72 Cb 0.42 -2.07 -0.08 0.00 -0.02 0.00 0.00 33.50 31.75 3mgt n PRO 72 CO 0.00 0.00 0.00 -0.08 1.98 0.00 0.00 175.50 177.40 3mgt s THR 73 N -1.81 0.00 0.16 3.45 -1.32 -1.26 -1.31 115.64 113.55 3mgt s THR 73 Ca 0.71 -1.75 -0.10 0.00 -1.21 0.00 0.00 61.69 59.34 3mgt s THR 73 Cb -0.36 -2.40 0.00 0.00 -1.51 0.00 0.00 72.50 68.24 3mgt s THR 73 CO 0.52 0.00 1.55 -0.08 -2.21 0.00 0.00 174.62 174.40 3mgt h GLU 74 N 2.43 1.00 0.00 7.08 4.81 -1.97 -3.36 114.58 124.56 3mgt h GLU 74 Ca -0.31 -0.43 -0.26 0.00 -0.13 0.00 0.00 59.36 58.23 3mgt h GLU 74 Cb 1.25 -0.03 -0.05 0.00 0.63 0.00 0.00 28.75 30.55 3mgt h GLU 74 CO 0.45 1.11 -1.97 0.36 -0.73 0.00 0.00 179.01 178.22 3mgt n LYS 75 N -4.12 0.66 -2.21 1.92 0.00 -1.26 -4.92 118.16 108.22 3mgt n LYS 75 Ca -0.00 0.08 -0.42 0.00 -0.00 0.00 0.00 58.31 57.97 3mgt n LYS 75 Cb 0.46 -1.64 -0.03 0.00 -0.00 0.00 0.00 35.03 33.82 3mgt n LYS 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.40 176.89 3mgt s ASP 76 N -5.56 6.85 -0.14 -5.58 1.01 -1.26 -5.01 116.67 106.98 3mgt s ASP 76 Ca -0.07 2.18 -0.07 0.00 0.71 0.00 0.00 52.55 55.29 3mgt s ASP 76 Cb 0.08 -2.57 -0.04 0.00 1.01 0.00 0.00 42.92 41.40 3mgt s ASP 76 CO 0.83 -0.69 0.12 -1.61 0.21 0.00 0.00 175.17 174.04 3mgt s GLU 77 N 1.97 3.63 0.16 8.23 2.02 -1.26 -4.75 118.70 128.71 3mgt s GLU 77 Ca 0.64 -0.18 0.10 0.00 0.02 0.00 0.00 54.97 55.55 3mgt s GLU 77 Cb -0.33 -3.23 -0.04 0.00 0.10 0.00 0.00 34.13 30.63 3mgt s GLU 77 CO 0.28 0.62 -0.22 0.71 0.02 0.00 0.00 175.26 176.67 3mgt s TYR 78 N -0.59 2.09 0.17 1.61 2.02 -1.26 0.25 117.35 121.64 3mgt s TYR 78 Ca 0.12 -0.40 -0.16 0.00 -0.37 0.00 0.00 57.07 56.26 3mgt s TYR 78 Cb -0.12 -1.07 0.03 0.00 -0.40 0.00 0.00 41.96 40.41 3mgt s TYR 78 CO 0.02 0.39 0.46 0.00 -1.57 0.00 0.00 175.55 174.85 3mgt s ALA 79 N -1.62 -0.85 -0.16 3.71 0.00 -0.62 0.19 121.76 122.41 3mgt s ALA 79 Ca 0.16 -0.22 0.01 0.00 0.00 0.00 0.00 51.96 51.91 3mgt s ALA 79 Cb -0.08 0.80 0.01 0.00 0.00 0.00 0.00 23.12 23.85 3mgt s ALA 79 CO 0.08 -0.73 -0.18 0.00 0.00 0.00 0.00 175.76 174.92 3mgt s ARG 81 N 1.00 3.69 -0.04 0.00 3.52 0.53 -0.89 118.95 126.77 3mgt s ARG 81 Ca -0.02 -0.48 0.05 0.00 -0.13 0.00 0.00 55.73 55.16 3mgt s ARG 81 Cb -0.15 -3.18 -0.01 0.00 -1.56 0.00 0.00 34.95 30.05 3mgt s ARG 81 CO -0.05 -0.01 -0.20 0.08 -0.81 0.00 0.00 175.30 174.32 3mgt s VAL 82 N 1.09 1.66 0.03 7.11 1.01 0.51 -0.47 120.40 131.34 3mgt s VAL 82 Ca 0.03 -0.86 0.06 0.00 0.00 0.00 0.00 61.98 61.21 3mgt s VAL 82 Cb -0.14 -1.40 -0.02 0.00 0.00 0.00 0.00 36.38 34.81 3mgt s VAL 82 CO 0.02 0.47 -0.17 0.21 0.00 0.00 0.00 175.10 175.63 3mgt s ASN 83 N -0.19 2.04 0.14 3.32 3.84 0.40 0.07 114.94 124.56 3mgt s ASN 83 Ca 0.00 -0.45 -0.24 0.00 0.21 0.00 0.00 52.86 52.38 3mgt s ASN 83 Cb -0.11 -0.17 0.07 0.00 -0.55 0.00 0.00 41.25 40.50 3mgt s ASN 83 CO 0.02 0.12 0.68 -2.28 -2.79 0.00 0.00 177.10 172.84 3mgt s HIS 84 N -0.74 -0.46 0.51 0.43 5.65 -1.26 -1.40 115.29 118.02 3mgt s HIS 84 Ca 0.05 0.24 0.16 0.00 0.25 0.00 0.00 55.06 55.76 3mgt s HIS 84 Cb -0.08 0.57 1.26 0.00 -1.18 0.00 0.00 32.58 33.15 3mgt s HIS 84 CO 0.01 -0.82 2.14 -0.39 -0.65 0.00 0.00 174.74 175.03 3mgt h VAL 85 N 2.00 1.00 0.00 0.89 -1.51 -1.94 -1.16 116.25 115.53 3mgt h VAL 85 Ca -0.30 -0.06 0.00 0.00 -1.23 0.00 0.00 66.70 65.11 3mgt h VAL 85 Cb 1.29 1.03 0.00 0.00 -2.13 0.00 0.00 31.29 31.48 3mgt h VAL 85 CO 0.35 0.02 0.00 0.35 -1.23 0.00 0.00 177.57 177.05 3mgt n THR 86 N -4.51 0.06 -4.40 7.19 -2.24 -1.26 -4.73 114.28 104.41 3mgt n THR 86 Ca -0.03 0.02 -0.34 0.00 -2.27 0.00 0.00 64.05 61.43 3mgt n THR 86 Cb 0.10 -0.60 -0.14 0.00 -2.10 0.00 0.00 70.33 67.60 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 -2.20 2.85 0.35 3.22 1.43 -0.44 -4.97 118.68 118.92 3mgt s LEU 87 Ca 0.35 -0.32 0.11 0.00 -1.03 0.00 0.00 54.13 53.23 3mgt s LEU 87 Cb 0.18 -1.68 0.63 0.00 0.03 0.00 0.00 46.19 45.35 3mgt s LEU 87 CO 0.34 0.10 1.78 0.77 0.23 0.00 0.00 176.35 179.57 3mgt h SER 88 N 7.21 0.07 -5.11 2.29 4.64 -1.84 -3.44 113.55 117.38 3mgt h SER 88 Ca -0.33 -0.03 -0.11 0.00 -0.47 0.00 0.00 61.79 60.86 3mgt h SER 88 Cb 1.19 -0.02 -0.16 0.00 -0.31 0.00 0.00 62.40 63.10 3mgt h SER 88 CO 0.59 0.46 -0.45 0.00 -0.87 0.00 0.00 176.83 176.55 3mgt s GLN 89 N -4.16 0.69 0.17 4.77 -2.07 -1.26 -5.12 119.66 112.67 3mgt s GLN 89 Ca -0.03 -0.80 -0.34 0.00 -1.82 0.00 0.00 55.36 52.37 3mgt s GLN 89 Cb 0.14 0.28 -0.14 0.00 -1.09 0.00 0.00 33.01 32.20 3mgt s GLN 89 CO 0.74 -0.19 1.60 -2.30 -1.32 0.00 0.00 175.29 173.82 3mgt n PRO 90 N 0.47 2.24 -3.08 9.60 -0.02 -1.26 -4.93 135.00 138.02 3mgt n PRO 90 Ca -0.17 0.81 -0.40 0.00 -2.02 0.00 0.00 63.50 61.71 3mgt n PRO 90 Cb 0.60 -2.59 -0.05 0.00 -0.02 0.00 0.00 33.50 31.44 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 0.94 4.32 -0.17 -0.52 2.47 0.11 -4.85 119.74 122.04 3mgt s LYS 91 Ca 0.78 0.75 -0.04 0.00 -1.56 0.00 0.00 55.97 55.90 3mgt s LYS 91 Cb -0.65 -3.51 -0.03 0.00 -1.46 0.00 0.00 37.83 32.18 3mgt s LYS 91 CO 0.37 -0.09 -0.02 0.42 0.16 0.00 0.00 175.35 176.19 3mgt s ILE 92 N 1.38 3.98 -0.20 5.43 1.01 -1.26 -0.36 121.20 131.17 3mgt s ILE 92 Ca 0.33 -0.32 0.01 0.00 0.00 0.00 0.00 60.65 60.67 3mgt s ILE 92 Cb -0.17 -2.77 0.04 0.00 0.01 0.00 0.00 42.46 39.58 3mgt s ILE 92 CO 0.14 0.47 -0.13 -0.69 0.00 0.00 0.00 174.94 174.72 3mgt s VAL 93 N 0.60 1.81 0.38 2.92 1.01 -0.07 -4.97 120.40 122.08 3mgt s VAL 93 Ca -0.02 -1.03 -0.26 0.00 0.00 0.00 0.00 61.98 60.67 3mgt s VAL 93 Cb -0.14 -1.80 -0.09 0.00 0.00 0.00 0.00 36.38 34.35 3mgt s VAL 93 CO 0.02 0.27 1.24 -0.54 0.00 0.00 0.00 175.10 176.09 3mgt s LYS 94 N 1.34 4.11 0.04 2.72 1.02 -1.26 -0.64 119.74 127.06 3mgt s LYS 94 Ca -0.00 2.03 -0.30 0.00 0.02 0.00 0.00 55.97 57.71 3mgt s LYS 94 Cb -0.16 -2.81 -0.05 0.00 -0.52 0.00 0.00 37.83 34.30 3mgt s LYS 94 CO -0.09 -0.33 1.10 -0.46 -0.92 0.00 0.00 175.35 174.65 3mgt s TRP 95 N -1.29 3.53 -0.20 3.18 -0.00 0.13 -4.87 118.94 119.43 3mgt s TRP 95 Ca 0.55 1.47 0.01 0.00 -0.00 0.00 0.00 56.10 58.13 3mgt s TRP 95 Cb -0.35 -3.29 0.04 0.00 -0.00 0.00 0.00 33.47 29.86 3mgt s TRP 95 CO 0.45 -0.73 -0.14 0.34 -0.00 0.00 0.00 176.95 176.87 3mgt s ASP 96 N 1.02 3.39 0.00 5.86 -1.08 -1.26 -4.74 116.67 119.87 3mgt s ASP 96 Ca 0.56 -0.84 0.03 0.00 -0.52 0.00 0.00 52.55 51.78 3mgt s ASP 96 Cb -0.26 -1.37 0.14 0.00 -1.46 0.00 0.00 42.92 39.98 3mgt s ASP 96 CO 0.29 -0.09 1.05 -2.11 0.52 0.00 0.00 175.17 174.83 3mgt n ARG 97 N 4.63 0.01 -0.49 4.34 1.85 -1.26 -0.46 116.66 125.28 3mgt n ARG 97 Ca -0.17 0.39 0.08 0.00 -1.00 0.00 0.00 57.85 57.15 3mgt n ARG 97 Cb 0.47 -1.50 0.28 0.00 -1.05 0.00 0.00 32.46 30.66 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 -1.44 4.14 0.00 2.89 8.00 -1.26 -4.72 116.55 124.15 3mgt n ASP 98 Ca 0.01 -2.70 0.00 0.00 0.71 0.00 0.00 54.79 52.81 3mgt n ASP 98 Cb 0.03 -0.51 0.00 0.00 -0.02 0.00 0.00 41.12 40.62 3mgt n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04