#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 0.74 -3.77 3.17 5.41 -1.26 -5.01 119.36 118.64 3mgt n ILE 1 Ca 0.00 -0.18 -0.17 0.00 1.00 0.00 0.00 62.75 63.39 3mgt n ILE 1 Cb 0.00 -1.93 -0.17 0.00 -0.71 0.00 0.00 39.64 36.84 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 -0.05 0.05 -0.08 0.38 -0.21 -1.26 -4.47 119.66 114.02 3mgt s GLN 2 Ca 0.67 0.23 0.04 0.00 0.02 0.00 0.00 55.36 56.32 3mgt s GLN 2 Cb -0.51 -0.42 0.00 0.00 1.00 0.00 0.00 33.01 33.08 3mgt s GLN 2 CO 0.44 -0.22 -0.20 1.03 -2.12 0.00 0.00 175.29 174.22 3mgt s ARG 3 N 1.47 2.44 0.19 2.91 0.52 0.82 -4.93 118.95 122.37 3mgt s ARG 3 Ca -0.04 -0.73 -0.30 0.00 -0.52 0.00 0.00 55.73 54.14 3mgt s ARG 3 Cb -0.13 -1.94 -0.08 0.00 0.52 0.00 0.00 34.95 33.32 3mgt s ARG 3 CO -0.03 0.19 1.06 -0.08 0.02 0.00 0.00 175.30 176.46 3mgt s THR 4 N 0.29 3.92 0.21 0.02 -1.32 -1.26 -1.96 115.64 115.54 3mgt s THR 4 Ca -0.13 1.71 -0.30 0.00 -1.21 0.00 0.00 61.69 61.76 3mgt s THR 4 Cb -0.16 -4.09 -0.09 0.00 -1.51 0.00 0.00 72.50 66.66 3mgt s THR 4 CO 0.06 0.32 1.26 -2.16 -2.21 0.00 0.00 174.62 171.89 3mgt s PRO 5 N -0.56 4.43 0.29 7.08 0.04 -1.26 -4.41 135.00 140.61 3mgt s PRO 5 Ca 0.47 2.00 -0.28 0.00 0.04 0.00 0.00 61.00 63.24 3mgt s PRO 5 Cb -0.29 -3.20 -0.10 0.00 0.04 0.00 0.00 34.50 30.96 3mgt s PRO 5 CO 0.35 -0.17 0.94 0.15 0.04 0.00 0.00 177.00 178.31 3mgt s LYS 6 N -0.38 4.69 -0.07 4.56 1.02 0.83 -4.86 119.74 125.52 3mgt s LYS 6 Ca 0.54 1.38 0.03 0.00 0.02 0.00 0.00 55.97 57.94 3mgt s LYS 6 Cb -0.35 -2.99 0.01 0.00 -0.52 0.00 0.00 37.83 33.98 3mgt s LYS 6 CO 0.39 0.38 -0.14 0.42 -0.92 0.00 0.00 175.35 175.48 3mgt s ILE 7 N -1.44 1.28 -0.08 2.17 1.01 -1.26 -1.25 121.20 121.63 3mgt s ILE 7 Ca 0.46 -0.57 0.01 0.00 0.00 0.00 0.00 60.65 60.55 3mgt s ILE 7 Cb -0.21 -1.15 0.02 0.00 0.01 0.00 0.00 42.46 41.13 3mgt s ILE 7 CO 0.27 0.39 -0.08 -1.10 0.00 0.00 0.00 174.94 174.42 3mgt s GLN 8 N 0.56 1.33 -0.14 2.79 -0.21 -0.54 -5.00 119.66 118.46 3mgt s GLN 8 Ca -0.14 -0.24 -0.02 0.00 0.02 0.00 0.00 55.36 54.98 3mgt s GLN 8 Cb -0.16 -1.28 -0.02 0.00 1.00 0.00 0.00 33.01 32.55 3mgt s GLN 8 CO 0.04 -0.12 -0.09 0.08 -2.12 0.00 0.00 175.29 173.08 3mgt s VAL 9 N 1.17 3.45 0.12 1.09 1.01 -1.26 -0.59 120.40 125.38 3mgt s VAL 9 Ca -0.06 -0.52 -0.26 0.00 0.00 0.00 0.00 61.98 61.14 3mgt s VAL 9 Cb -0.14 -2.47 0.07 0.00 0.00 0.00 0.00 36.38 33.84 3mgt s VAL 9 CO -0.02 0.52 0.97 -0.72 0.00 0.00 0.00 175.10 175.85 3mgt s TYR 10 N 0.27 -0.16 0.12 5.22 1.13 -0.48 -4.53 117.35 118.93 3mgt s TYR 10 Ca -0.07 -0.11 0.02 0.00 -1.41 0.00 0.00 57.07 55.51 3mgt s TYR 10 Cb -0.15 0.62 -0.04 0.00 -1.10 0.00 0.00 41.96 41.29 3mgt s TYR 10 CO 0.04 -0.74 0.20 -1.54 -2.51 0.00 0.00 175.55 171.00 3mgt s SER 11 N -2.87 6.05 0.15 -0.18 1.04 -1.26 0.17 113.70 116.79 3mgt s SER 11 Ca 0.11 0.11 -0.16 0.00 0.48 0.00 0.00 55.95 56.49 3mgt s SER 11 Cb -0.01 -1.76 0.00 0.00 0.10 0.00 0.00 66.02 64.36 3mgt s SER 11 CO 0.00 0.10 1.77 -0.09 0.98 0.00 0.00 173.24 176.00 3mgt h ARG 12 N 2.61 0.54 -6.52 4.02 2.43 -1.62 -3.44 114.38 112.41 3mgt h ARG 12 Ca -0.47 -0.05 -0.64 0.00 -0.81 0.00 0.00 59.98 58.01 3mgt h ARG 12 Cb 1.18 -0.11 -0.16 0.00 -0.42 0.00 0.00 29.97 30.46 3mgt h ARG 12 CO 0.69 0.41 -0.76 -1.01 -1.51 0.00 0.00 179.97 177.79 3mgt s HIS 13 N -5.97 2.53 -0.01 2.20 3.76 -1.26 -5.03 115.29 111.51 3mgt s HIS 13 Ca -0.13 -0.26 -0.37 0.00 -0.15 0.00 0.00 55.06 54.14 3mgt s HIS 13 Cb 0.10 -1.25 -0.16 0.00 1.11 0.00 0.00 32.58 32.38 3mgt s HIS 13 CO 0.73 0.50 1.49 -2.30 -0.85 0.00 0.00 174.74 174.30 3mgt n PRO 14 N 0.18 1.27 -1.77 8.40 -0.02 -1.26 -4.82 135.00 136.98 3mgt n PRO 14 Ca -0.12 0.46 -0.42 0.00 -2.02 0.00 0.00 63.50 61.41 3mgt n PRO 14 Cb 0.55 -2.13 -0.02 0.00 -0.02 0.00 0.00 33.50 31.87 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 1.45 3.85 -0.08 3.55 0.00 -1.26 -5.00 121.76 124.28 3mgt s ALA 15 Ca 0.88 1.56 -0.01 0.00 0.00 0.00 0.00 51.96 54.39 3mgt s ALA 15 Cb -0.95 -3.67 0.03 0.00 0.00 0.00 0.00 23.12 18.52 3mgt s ALA 15 CO 0.51 -0.93 -0.02 -1.21 0.00 0.00 0.00 175.76 174.11 3mgt s GLU 16 N 0.52 0.80 0.19 0.00 2.02 -1.26 -5.12 118.70 115.85 3mgt s GLU 16 Ca 0.70 0.02 -0.33 0.00 0.02 0.00 0.00 54.97 55.38 3mgt s GLU 16 Cb -0.48 -1.07 -0.14 0.00 0.10 0.00 0.00 34.13 32.54 3mgt s GLU 16 CO 0.38 -0.27 1.51 0.09 0.02 0.00 0.00 175.26 176.99 3mgt n ASN 17 N 4.99 2.95 0.00 -0.19 3.02 -1.26 -1.68 115.26 123.09 3mgt n ASN 17 Ca -0.10 1.11 0.00 0.00 -0.03 0.00 0.00 54.58 55.56 3mgt n ASN 17 Cb 0.50 -1.42 0.00 0.00 -0.61 0.00 0.00 39.78 38.25 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 2.93 1.17 3.42 7.41 0.00 -0.11 -4.98 105.19 115.02 3mgt n GLY 18 Ca 0.15 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.30 2.79 0.44 1.61 1.02 -0.68 -4.99 119.74 119.64 3mgt s LYS 19 Ca 0.00 -0.72 -0.22 0.00 0.02 0.00 0.00 55.97 55.05 3mgt s LYS 19 Cb 0.00 -2.44 -0.12 0.00 -0.52 0.00 0.00 37.83 34.76 3mgt s LYS 19 CO 0.00 0.47 0.60 0.43 -0.92 0.00 0.00 175.35 175.93 3mgt n SER 20 N 2.76 -0.63 -3.35 2.83 7.64 -1.26 -4.02 113.62 117.59 3mgt n SER 20 Ca -0.17 0.91 -0.04 0.00 1.01 0.00 0.00 58.87 60.57 3mgt n SER 20 Cb 0.52 -1.15 0.01 0.00 -1.01 0.00 0.00 64.21 62.59 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 -0.95 -0.02 -0.04 6.43 3.84 -0.21 -4.97 114.94 119.02 3mgt s ASN 21 Ca 0.64 -0.71 0.07 0.00 0.21 0.00 0.00 52.86 53.07 3mgt s ASN 21 Cb -0.58 0.56 -0.01 0.00 -0.55 0.00 0.00 41.25 40.66 3mgt s ASN 21 CO 0.57 -1.09 -0.25 -0.36 -2.79 0.00 0.00 177.10 173.18 3mgt s PHE 22 N -2.37 2.36 -0.29 0.43 0.40 -1.26 -1.25 117.98 116.01 3mgt s PHE 22 Ca 0.19 -0.59 -0.16 0.00 -0.60 0.00 0.00 56.93 55.76 3mgt s PHE 22 Cb -0.03 -1.54 -0.03 0.00 0.51 0.00 0.00 43.02 41.94 3mgt s PHE 22 CO 0.06 -0.14 0.44 -1.17 0.70 0.00 0.00 175.22 175.11 3mgt s LEU 23 N -0.35 4.13 -0.09 -0.37 2.96 0.39 -1.39 118.68 123.97 3mgt s LEU 23 Ca 0.02 0.27 -0.02 0.00 -0.22 0.00 0.00 54.13 54.17 3mgt s LEU 23 Cb -0.12 -2.53 -0.03 0.00 0.50 0.00 0.00 46.19 44.01 3mgt s LEU 23 CO 0.02 -0.28 0.02 0.20 -1.32 0.00 0.00 176.35 174.99 3mgt s ASN 24 N 1.64 5.41 -0.24 3.68 0.01 0.13 -2.06 114.94 123.51 3mgt s ASN 24 Ca 0.17 0.19 0.01 0.00 -0.71 0.00 0.00 52.86 52.53 3mgt s ASN 24 Cb -0.16 -1.56 0.06 0.00 0.41 0.00 0.00 41.25 40.00 3mgt s ASN 24 CO 0.10 0.38 -0.07 0.00 -1.51 0.00 0.00 177.10 176.00 3mgt s TYR 26 N 1.31 3.20 -0.15 0.00 5.04 0.24 -1.18 117.35 125.81 3mgt s TYR 26 Ca -0.07 -0.17 -0.05 0.00 -2.44 0.00 0.00 57.07 54.34 3mgt s TYR 26 Cb -0.19 -2.70 -0.04 0.00 0.35 0.00 0.00 41.96 39.38 3mgt s TYR 26 CO -0.06 -0.50 0.02 0.14 -1.34 0.00 0.00 175.55 173.81 3mgt s VAL 27 N 2.00 4.46 0.15 3.14 -7.23 -0.53 -1.46 120.40 120.92 3mgt s VAL 27 Ca 0.11 -0.17 -0.08 0.00 -1.81 0.00 0.00 61.98 60.04 3mgt s VAL 27 Cb -0.17 -2.96 -0.01 0.00 0.56 0.00 0.00 36.38 33.80 3mgt s VAL 27 CO 0.12 0.51 0.24 -0.94 -0.31 0.00 0.00 175.10 174.72 3mgt s SER 28 N -0.01 0.09 -1.42 4.85 1.04 -0.38 -0.89 113.70 116.98 3mgt s SER 28 Ca 0.04 -0.91 0.00 0.00 0.48 0.00 0.00 55.95 55.56 3mgt s SER 28 Cb -0.13 0.40 0.00 0.00 0.10 0.00 0.00 66.02 66.40 3mgt s SER 28 CO 0.02 -0.85 0.00 0.61 0.98 0.00 0.00 173.24 173.99 3mgt n GLY 29 N -0.18 0.75 3.88 7.32 0.00 -0.35 -0.12 105.19 116.49 3mgt n GLY 29 Ca -0.08 -0.31 -0.21 0.00 0.00 0.00 0.00 46.02 45.43 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 -2.62 2.99 -0.29 1.61 -0.71 -1.14 -4.34 117.98 113.48 3mgt s PHE 30 Ca 0.00 -0.25 -0.19 0.00 -1.04 0.00 0.00 56.93 55.44 3mgt s PHE 30 Cb 0.00 -1.78 0.16 0.00 -1.21 0.00 0.00 43.02 40.19 3mgt s PHE 30 CO 0.00 0.19 1.11 -1.58 -1.34 0.00 0.00 175.22 173.61 3mgt s HIS 31 N -2.25 -0.37 0.43 3.49 2.46 -0.83 -0.90 115.29 117.33 3mgt s HIS 31 Ca 0.41 0.79 -0.07 0.00 0.47 0.00 0.00 55.06 56.65 3mgt s HIS 31 Cb -0.07 0.30 0.11 0.00 -0.13 0.00 0.00 32.58 32.80 3mgt s HIS 31 CO 0.27 -0.18 0.36 -0.35 -2.47 0.00 0.00 174.74 172.37 3mgt n PRO 32 N 2.95 -1.99 0.17 2.88 -0.04 -1.26 -0.13 135.00 137.58 3mgt n PRO 32 Ca -0.16 -0.57 0.06 0.00 -0.04 0.00 0.00 63.50 62.79 3mgt n PRO 32 Cb 0.57 -0.57 0.08 0.00 -0.04 0.00 0.00 33.50 33.53 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 -1.79 0.00 -2.01 3.54 4.64 -2.00 -3.45 113.55 112.49 3mgt h SER 33 Ca -0.14 0.00 -0.60 0.00 -0.47 0.00 0.00 61.79 60.58 3mgt h SER 33 Cb 0.43 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 62.54 3mgt h SER 33 CO 0.09 0.29 1.18 0.47 -0.87 0.00 0.00 176.83 178.00 3mgt n ASP 34 N -3.15 3.47 -3.60 4.97 9.92 -1.26 -4.94 116.55 121.96 3mgt n ASP 34 Ca 0.02 0.85 -0.15 0.00 -0.53 0.00 0.00 54.79 54.99 3mgt n ASP 34 Cb 0.65 -1.41 -0.06 0.00 -0.64 0.00 0.00 41.12 39.66 3mgt n ASP 34 CO 0.00 0.00 0.00 -0.51 0.13 0.00 0.00 177.20 176.82 3mgt s ILE 35 N 4.77 0.03 -0.15 0.53 2.07 -1.26 -4.63 121.20 122.56 3mgt s ILE 35 Ca 0.94 -0.22 0.01 0.00 -1.41 0.00 0.00 60.65 59.97 3mgt s ILE 35 Cb -0.63 -0.91 0.02 0.00 0.13 0.00 0.00 42.46 41.06 3mgt s ILE 35 CO 0.49 -0.12 -0.18 -0.70 -1.91 0.00 0.00 174.94 172.51 3mgt s GLU 36 N -1.86 2.69 -0.09 3.50 2.12 -0.28 -5.00 118.70 119.79 3mgt s GLU 36 Ca -0.09 -0.72 0.00 0.00 0.36 0.00 0.00 54.97 54.53 3mgt s GLU 36 Cb -0.01 -2.28 0.02 0.00 0.26 0.00 0.00 34.13 32.11 3mgt s GLU 36 CO 0.03 -0.12 -0.08 0.08 -0.54 0.00 0.00 175.26 174.63 3mgt s VAL 37 N 1.12 0.96 0.01 3.70 1.01 -1.26 -0.52 120.40 125.42 3mgt s VAL 37 Ca -0.01 -0.29 0.07 0.00 0.00 0.00 0.00 61.98 61.74 3mgt s VAL 37 Cb -0.14 -0.96 -0.02 0.00 0.00 0.00 0.00 36.38 35.26 3mgt s VAL 37 CO -0.07 0.34 -0.22 -1.81 0.00 0.00 0.00 175.10 173.35 3mgt s ASP 38 N 1.37 2.55 -0.13 3.32 1.01 0.41 -4.97 116.67 120.22 3mgt s ASP 38 Ca -0.02 -0.45 -0.09 0.00 0.71 0.00 0.00 52.55 52.70 3mgt s ASP 38 Cb -0.14 -0.26 -0.04 0.00 1.01 0.00 0.00 42.92 43.50 3mgt s ASP 38 CO -0.04 0.23 0.17 -0.76 0.21 0.00 0.00 175.17 174.98 3mgt s LEU 39 N -0.79 4.34 -0.02 1.23 1.43 -1.26 -0.14 118.68 123.48 3mgt s LEU 39 Ca 0.08 0.45 0.07 0.00 -1.03 0.00 0.00 54.13 53.71 3mgt s LEU 39 Cb -0.09 -2.14 -0.02 0.00 0.03 0.00 0.00 46.19 43.98 3mgt s LEU 39 CO 0.00 0.33 -0.24 -0.76 0.23 0.00 0.00 176.35 175.91 3mgt s LEU 40 N -0.60 2.05 -0.24 1.79 1.43 0.56 0.25 118.68 123.92 3mgt s LEU 40 Ca 0.14 -0.43 0.01 0.00 -1.03 0.00 0.00 54.13 52.82 3mgt s LEU 40 Cb -0.12 -1.22 0.04 0.00 0.03 0.00 0.00 46.19 44.92 3mgt s LEU 40 CO 0.03 0.29 -0.11 -0.75 0.23 0.00 0.00 176.35 176.04 3mgt s LYS 41 N -0.57 2.61 -1.53 1.70 2.20 0.67 -1.64 119.74 123.19 3mgt s LYS 41 Ca 0.09 -1.11 -0.10 0.00 -0.36 0.00 0.00 55.97 54.49 3mgt s LYS 41 Cb -0.09 -2.85 0.08 0.00 -1.51 0.00 0.00 37.83 33.45 3mgt s LYS 41 CO -0.01 -0.43 0.73 0.09 -0.36 0.00 0.00 175.35 175.37 3mgt n ASN 42 N 4.56 -2.68 0.00 1.43 3.02 0.11 -1.71 115.26 119.98 3mgt n ASN 42 Ca -0.16 -0.92 0.00 0.00 -0.03 0.00 0.00 54.58 53.46 3mgt n ASN 42 Cb 0.46 -3.31 0.00 0.00 -0.61 0.00 0.00 39.78 36.32 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 -1.67 2.45 3.79 7.41 0.00 -1.26 -5.03 105.19 110.88 3mgt n GLY 43 Ca -0.08 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.61 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 -0.55 3.10 0.04 1.61 2.02 -0.69 -5.02 118.70 119.21 3mgt s GLU 44 Ca 0.00 -0.48 -0.31 0.00 0.02 0.00 0.00 54.97 54.21 3mgt s GLU 44 Cb 0.00 -2.88 -0.06 0.00 0.10 0.00 0.00 34.13 31.29 3mgt s GLU 44 CO 0.00 0.65 1.39 0.50 0.02 0.00 0.00 175.26 177.82 3mgt s ARG 45 N -1.78 4.30 0.01 1.61 3.52 -1.26 -0.24 118.95 125.11 3mgt s ARG 45 Ca 0.24 2.00 -0.30 0.00 -0.13 0.00 0.00 55.73 57.53 3mgt s ARG 45 Cb -0.12 -3.46 -0.04 0.00 -1.56 0.00 0.00 34.95 29.77 3mgt s ARG 45 CO 0.15 -0.52 1.08 0.42 -0.81 0.00 0.00 175.30 175.62 3mgt s ILE 46 N 1.93 4.52 0.02 4.11 1.01 0.14 -4.89 121.20 128.04 3mgt s ILE 46 Ca 0.64 1.81 -0.16 0.00 0.00 0.00 0.00 60.65 62.94 3mgt s ILE 46 Cb -0.33 -4.16 -0.35 0.00 0.01 0.00 0.00 42.46 37.62 3mgt s ILE 46 CO 0.28 0.11 0.98 -0.33 0.00 0.00 0.00 174.94 175.98 3mgt h GLU 47 N 6.89 0.52 -4.19 2.79 5.08 -1.94 -3.40 114.58 120.34 3mgt h GLU 47 Ca -0.40 -0.89 -0.76 0.00 -1.00 0.00 0.00 59.36 56.31 3mgt h GLU 47 Cb 1.21 0.33 -0.23 0.00 0.50 0.00 0.00 28.75 30.56 3mgt h GLU 47 CO 0.79 1.43 0.78 0.15 -1.00 0.00 0.00 179.01 181.16 3mgt s LYS 48 N -2.58 4.03 -0.08 2.33 1.02 -1.26 -4.97 119.74 118.23 3mgt s LYS 48 Ca -0.10 -2.74 0.03 0.00 0.02 0.00 0.00 55.97 53.18 3mgt s LYS 48 Cb 0.04 -4.77 0.01 0.00 -0.52 0.00 0.00 37.83 32.59 3mgt s LYS 48 CO 0.93 -1.50 -0.18 0.08 -0.92 0.00 0.00 175.35 173.77 3mgt s VAL 49 N 0.36 1.54 0.34 3.17 1.01 -1.26 -4.69 120.40 120.88 3mgt s VAL 49 Ca 0.34 -0.72 0.08 0.00 0.00 0.00 0.00 61.98 61.67 3mgt s VAL 49 Cb -0.07 -1.36 -0.03 0.00 0.00 0.00 0.00 36.38 34.91 3mgt s VAL 49 CO -0.05 0.45 0.22 -1.61 0.00 0.00 0.00 175.10 174.10 3mgt s GLU 50 N 0.48 2.54 0.10 2.72 2.02 -0.50 -4.93 118.70 121.13 3mgt s GLU 50 Ca -0.15 -1.43 0.02 0.00 0.02 0.00 0.00 54.97 53.42 3mgt s GLU 50 Cb -0.16 -2.32 -0.04 0.00 0.10 0.00 0.00 34.13 31.70 3mgt s GLU 50 CO 0.06 0.09 -0.07 -3.38 0.02 0.00 0.00 175.26 171.98 3mgt s HIS 51 N -2.37 0.91 1.13 1.61 -3.43 -1.26 -0.68 115.29 111.20 3mgt s HIS 51 Ca 0.40 -0.87 -0.18 0.00 -0.80 0.00 0.00 55.06 53.60 3mgt s HIS 51 Cb -0.04 -0.52 0.26 0.00 -1.43 0.00 0.00 32.58 30.85 3mgt s HIS 51 CO 0.25 -0.13 1.17 -1.54 -2.00 0.00 0.00 174.74 172.49 3mgt s SER 52 N -2.95 1.56 -0.04 7.38 1.04 0.04 -4.97 113.70 115.75 3mgt s SER 52 Ca 0.11 0.54 -0.28 0.00 0.48 0.00 0.00 55.95 56.80 3mgt s SER 52 Cb 0.04 -0.74 -0.03 0.00 0.10 0.00 0.00 66.02 65.39 3mgt s SER 52 CO -0.04 -3.72 0.89 -1.81 0.98 0.00 0.00 173.24 169.54 3mgt s ASP 53 N -4.16 7.21 -0.13 7.02 1.01 -1.26 -4.79 116.67 121.58 3mgt s ASP 53 Ca 0.72 1.47 -0.38 0.00 0.71 0.00 0.00 52.55 55.07 3mgt s ASP 53 Cb -0.08 -2.51 -0.15 0.00 1.01 0.00 0.00 42.92 41.19 3mgt s ASP 53 CO 0.55 -0.24 1.67 -0.11 0.21 0.00 0.00 175.17 177.25 3mgt n LEU 54 N 4.06 2.50 0.00 1.23 7.94 -1.26 -4.95 117.00 126.52 3mgt n LEU 54 Ca 0.04 1.06 -0.17 0.00 -1.11 0.00 0.00 56.01 55.83 3mgt n LEU 54 Cb 0.51 -1.22 -0.07 0.00 0.53 0.00 0.00 43.42 43.17 3mgt n LEU 54 CO 0.50 -0.48 -0.07 -0.24 -1.11 0.00 0.00 177.39 176.00 3mgt n SER 55 N 4.87 -0.69 -3.94 1.96 2.88 -1.24 -5.06 113.62 112.41 3mgt n SER 55 Ca 0.23 -2.94 -0.09 0.00 -1.33 0.00 0.00 58.87 54.74 3mgt n SER 55 Cb 0.19 1.57 -0.05 0.00 -0.75 0.00 0.00 64.21 65.16 3mgt n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 3mgt s PHE 56 N -3.20 0.27 0.31 0.66 -0.12 -1.26 -2.10 117.98 112.54 3mgt s PHE 56 Ca 0.35 -0.63 0.00 0.00 -0.05 0.00 0.00 56.93 56.60 3mgt s PHE 56 Cb 0.02 0.19 0.06 0.00 -0.63 0.00 0.00 43.02 42.66 3mgt s PHE 56 CO 0.25 -0.94 0.42 0.43 -0.05 0.00 0.00 175.22 175.33 3mgt n SER 57 N -0.35 0.62 -0.13 1.98 7.64 0.24 -4.94 113.62 118.68 3mgt n SER 57 Ca -0.04 -1.51 0.05 0.00 1.01 0.00 0.00 58.87 58.38 3mgt n SER 57 Cb 0.62 -0.27 0.36 0.00 -1.01 0.00 0.00 64.21 63.91 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 0.71 -0.40 1.43 1.63 -2.03 -1.73 116.57 116.18 3mgt h LYS 58 Ca -0.14 -0.04 0.00 0.00 -0.85 0.00 0.00 60.65 59.62 3mgt h LYS 58 Cb 0.53 -0.16 0.00 0.00 -0.60 0.00 0.00 32.23 32.00 3mgt h LYS 58 CO 0.15 0.47 0.00 -0.40 -3.45 0.00 0.00 179.45 176.22 3mgt n ASP 59 N -4.47 1.89 0.00 4.20 5.75 -1.26 -4.90 116.55 117.77 3mgt n ASP 59 Ca 0.08 -2.06 0.00 0.00 -0.01 0.00 0.00 54.79 52.80 3mgt n ASP 59 Cb 0.15 -0.27 0.00 0.00 -1.03 0.00 0.00 41.12 39.97 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 0.39 0.00 -2.71 2.11 7.02 -0.65 -5.02 117.44 118.58 3mgt n TRP 60 Ca 0.11 0.00 -0.35 0.00 -1.02 0.00 0.00 57.50 56.23 3mgt n TRP 60 Cb 0.33 -0.04 -0.06 0.00 -2.42 0.00 0.00 31.31 29.12 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 -3.25 6.97 0.43 -0.99 1.04 -1.26 -4.69 113.70 111.95 3mgt s SER 61 Ca 0.00 1.86 -0.07 0.00 0.48 0.00 0.00 55.95 58.21 3mgt s SER 61 Cb 0.00 -2.57 -0.05 0.00 0.10 0.00 0.00 66.02 63.50 3mgt s SER 61 CO 0.00 -0.33 0.75 -0.36 0.98 0.00 0.00 173.24 174.28 3mgt s PHE 62 N -1.83 3.51 0.01 5.02 0.08 -0.08 -0.59 117.98 124.10 3mgt s PHE 62 Ca 0.57 0.90 -0.02 0.00 0.12 0.00 0.00 56.93 58.50 3mgt s PHE 62 Cb -0.16 -2.34 -0.01 0.00 -0.57 0.00 0.00 43.02 39.94 3mgt s PHE 62 CO 0.21 -0.15 0.03 1.52 -0.10 0.00 0.00 175.22 176.73 3mgt s TYR 63 N -2.51 0.12 0.01 0.36 1.13 -0.89 -1.21 117.35 114.37 3mgt s TYR 63 Ca 0.49 -0.25 0.01 0.00 -1.41 0.00 0.00 57.07 55.90 3mgt s TYR 63 Cb -0.10 -0.10 -0.01 0.00 -1.10 0.00 0.00 41.96 40.64 3mgt s TYR 63 CO 0.37 -0.16 -0.03 -0.51 -2.51 0.00 0.00 175.55 172.71 3mgt s LEU 64 N -0.99 2.14 -0.25 -3.49 1.43 -0.07 -3.62 118.68 113.83 3mgt s LEU 64 Ca -0.11 -0.31 -0.05 0.00 -1.03 0.00 0.00 54.13 52.63 3mgt s LEU 64 Cb -0.07 -0.02 0.00 0.00 0.03 0.00 0.00 46.19 46.14 3mgt s LEU 64 CO -0.00 -0.15 0.00 -0.22 0.23 0.00 0.00 176.35 176.21 3mgt s LEU 65 N -0.89 3.31 -0.04 1.79 2.96 -1.26 -1.46 118.68 123.09 3mgt s LEU 65 Ca -0.08 -0.60 -0.07 0.00 -0.22 0.00 0.00 54.13 53.16 3mgt s LEU 65 Cb -0.06 -1.78 -0.05 0.00 0.50 0.00 0.00 46.19 44.80 3mgt s LEU 65 CO -0.00 -0.10 0.23 -0.31 -1.32 0.00 0.00 176.35 174.84 3mgt s TYR 66 N 1.46 3.60 0.10 5.38 1.51 -0.32 -0.78 117.35 128.29 3mgt s TYR 66 Ca 0.03 0.59 -0.22 0.00 -1.01 0.00 0.00 57.07 56.46 3mgt s TYR 66 Cb -0.16 -1.99 0.06 0.00 -0.11 0.00 0.00 41.96 39.76 3mgt s TYR 66 CO -0.01 0.67 0.54 1.52 -1.11 0.00 0.00 175.55 177.16 3mgt s TYR 67 N -1.18 -0.45 -0.06 2.71 1.13 0.14 -0.30 117.35 119.34 3mgt s TYR 67 Ca 0.23 0.35 -0.30 0.00 -1.41 0.00 0.00 57.07 55.94 3mgt s TYR 67 Cb -0.13 0.42 0.07 0.00 -1.10 0.00 0.00 41.96 41.22 3mgt s TYR 67 CO 0.12 -0.74 0.67 -0.08 -2.51 0.00 0.00 175.55 173.00 3mgt s THR 68 N -3.16 0.00 0.35 -3.49 -1.32 -0.88 -1.41 115.64 105.74 3mgt s THR 68 Ca -0.02 -0.02 -0.28 0.00 -1.21 0.00 0.00 61.69 60.17 3mgt s THR 68 Cb -0.00 -0.98 -0.09 0.00 -1.51 0.00 0.00 72.50 69.91 3mgt s THR 68 CO -0.08 -0.01 1.25 -1.61 -2.21 0.00 0.00 174.62 171.96 3mgt s GLU 69 N -1.11 4.25 0.15 7.08 2.02 -1.26 -0.46 118.70 129.37 3mgt s GLU 69 Ca -0.11 2.07 -0.23 0.00 0.02 0.00 0.00 54.97 56.72 3mgt s GLU 69 Cb -0.00 -2.94 0.07 0.00 0.10 0.00 0.00 34.13 31.36 3mgt s GLU 69 CO 0.09 -0.22 0.64 -0.59 0.02 0.00 0.00 175.26 175.20 3mgt s PHE 70 N -1.23 -0.49 -0.28 1.61 -0.71 -0.38 -4.82 117.98 111.69 3mgt s PHE 70 Ca 0.52 0.27 0.02 0.00 -1.04 0.00 0.00 56.93 56.69 3mgt s PHE 70 Cb -0.36 0.57 0.06 0.00 -1.21 0.00 0.00 43.02 42.08 3mgt s PHE 70 CO 0.47 -0.85 -0.06 0.99 -1.34 0.00 0.00 175.22 174.44 3mgt s THR 71 N -3.69 2.42 0.54 -4.49 2.01 -1.26 -1.04 115.64 110.12 3mgt s THR 71 Ca 0.02 -1.64 -0.21 0.00 0.31 0.00 0.00 61.69 60.17 3mgt s THR 71 Cb -0.01 -2.45 -0.07 0.00 0.01 0.00 0.00 72.50 69.98 3mgt s THR 71 CO -0.11 -0.11 1.06 -2.65 -0.69 0.00 0.00 174.62 172.12 3mgt n PRO 72 N 4.47 1.21 -4.30 4.92 -0.02 -1.26 -4.76 135.00 135.26 3mgt n PRO 72 Ca -0.12 0.45 -0.18 0.00 -2.02 0.00 0.00 63.50 61.63 3mgt n PRO 72 Cb 0.42 -2.22 -0.09 0.00 -0.02 0.00 0.00 33.50 31.59 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 -1.40 0.18 0.10 3.45 -1.32 -1.26 -0.93 115.64 114.45 3mgt s THR 73 Ca 0.71 -2.00 -0.14 0.00 -1.21 0.00 0.00 61.69 59.05 3mgt s THR 73 Cb -0.45 -2.50 -0.11 0.00 -1.51 0.00 0.00 72.50 67.92 3mgt s THR 73 CO 0.51 0.00 1.37 -0.08 -2.21 0.00 0.00 174.62 174.21 3mgt h GLU 74 N 2.26 0.74 0.00 7.08 4.81 -1.97 -3.36 114.58 124.14 3mgt h GLU 74 Ca -0.32 -0.47 -0.08 0.00 -0.13 0.00 0.00 59.36 58.36 3mgt h GLU 74 Cb 1.25 0.06 -0.01 0.00 0.63 0.00 0.00 28.75 30.67 3mgt h GLU 74 CO 0.48 1.10 -1.62 0.36 -0.73 0.00 0.00 179.01 178.60 3mgt n LYS 75 N -4.14 0.64 -2.47 1.92 0.00 -1.26 -4.92 118.16 107.93 3mgt n LYS 75 Ca -0.05 0.01 -0.42 0.00 -0.00 0.00 0.00 58.31 57.85 3mgt n LYS 75 Cb 0.57 -1.67 -0.03 0.00 -0.00 0.00 0.00 35.03 33.90 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 -5.15 7.15 -0.12 -5.58 1.01 -1.26 -5.03 116.67 107.70 3mgt s ASP 76 Ca -0.05 2.02 -0.03 0.00 0.71 0.00 0.00 52.55 55.19 3mgt s ASP 76 Cb 0.11 -2.59 -0.03 0.00 1.01 0.00 0.00 42.92 41.42 3mgt s ASP 76 CO 0.84 -0.38 0.01 -1.61 0.21 0.00 0.00 175.17 174.24 3mgt s GLU 77 N 0.62 3.30 0.19 8.23 2.02 -1.26 -4.76 118.70 127.04 3mgt s GLU 77 Ca 0.55 -0.40 0.10 0.00 0.02 0.00 0.00 54.97 55.25 3mgt s GLU 77 Cb -0.29 -2.91 -0.04 0.00 0.10 0.00 0.00 34.13 30.99 3mgt s GLU 77 CO 0.31 0.55 -0.22 0.71 0.02 0.00 0.00 175.26 176.64 3mgt s TYR 78 N -0.46 2.11 0.21 1.61 2.02 -1.26 0.06 117.35 121.65 3mgt s TYR 78 Ca 0.09 -0.40 -0.17 0.00 -0.37 0.00 0.00 57.07 56.22 3mgt s TYR 78 Cb -0.12 -1.04 0.02 0.00 -0.40 0.00 0.00 41.96 40.42 3mgt s TYR 78 CO 0.02 0.45 0.53 0.00 -1.57 0.00 0.00 175.55 174.98 3mgt s ALA 79 N -1.87 -0.79 -0.13 3.71 0.00 -0.65 -0.19 121.76 121.84 3mgt s ALA 79 Ca 0.19 -0.39 0.02 0.00 0.00 0.00 0.00 51.96 51.78 3mgt s ALA 79 Cb -0.07 0.89 0.01 0.00 0.00 0.00 0.00 23.12 23.96 3mgt s ALA 79 CO 0.09 -0.83 -0.18 0.00 0.00 0.00 0.00 175.76 174.84 3mgt s ARG 81 N 1.03 3.56 -0.05 0.00 3.52 0.80 -1.27 118.95 126.54 3mgt s ARG 81 Ca -0.04 -0.53 0.06 0.00 -0.13 0.00 0.00 55.73 55.09 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 -0.04 -0.16 -0.24 0.08 -0.81 0.00 0.00 175.30 174.12 3mgt s VAL 82 N 1.48 2.14 0.02 7.11 1.01 0.34 -0.45 120.40 132.05 3mgt s VAL 82 Ca 0.06 -1.05 0.05 0.00 0.00 0.00 0.00 61.98 61.04 3mgt s VAL 82 Cb -0.15 -1.77 -0.02 0.00 0.00 0.00 0.00 36.38 34.45 3mgt s VAL 82 CO 0.01 0.57 -0.16 0.21 0.00 0.00 0.00 175.10 175.73 3mgt s ASN 83 N -0.27 1.93 0.21 3.32 2.47 0.33 -0.08 114.94 122.84 3mgt s ASN 83 Ca -0.00 -0.40 -0.20 0.00 0.42 0.00 0.00 52.86 52.67 3mgt s ASN 83 Cb -0.13 -0.17 0.04 0.00 -1.45 0.00 0.00 41.25 39.54 3mgt s ASN 83 CO 0.03 0.13 0.60 -2.28 -3.72 0.00 0.00 177.10 171.86 3mgt s HIS 84 N -0.65 -0.28 0.41 0.43 5.65 -1.26 -1.12 115.29 118.46 3mgt s HIS 84 Ca 0.05 -0.05 0.09 0.00 0.25 0.00 0.00 55.06 55.40 3mgt s HIS 84 Cb -0.07 0.53 0.85 0.00 -1.18 0.00 0.00 32.58 32.71 3mgt s HIS 84 CO 0.01 -0.98 2.00 -0.39 -0.65 0.00 0.00 174.74 174.72 3mgt h VAL 85 N 2.08 1.13 0.00 0.89 -1.51 -1.94 -1.88 116.25 115.01 3mgt h VAL 85 Ca -0.28 -0.44 0.00 0.00 -1.23 0.00 0.00 66.70 64.76 3mgt h VAL 85 Cb 1.28 0.85 0.00 0.00 -2.13 0.00 0.00 31.29 31.29 3mgt h VAL 85 CO 0.34 0.16 0.00 0.35 -1.23 0.00 0.00 177.57 177.18 3mgt n THR 86 N -4.39 0.00 -4.50 7.19 -2.24 -1.26 -4.72 114.28 104.36 3mgt n THR 86 Ca 0.01 0.00 -0.33 0.00 -2.27 0.00 0.00 64.05 61.45 3mgt n THR 86 Cb 0.15 -0.60 -0.15 0.00 -2.10 0.00 0.00 70.33 67.64 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 -1.92 2.65 0.31 3.22 1.43 -0.71 -4.97 118.68 118.69 3mgt s LEU 87 Ca 0.32 -0.40 0.08 0.00 -1.03 0.00 0.00 54.13 53.10 3mgt s LEU 87 Cb 0.15 -1.62 0.50 0.00 0.03 0.00 0.00 46.19 45.25 3mgt s LEU 87 CO 0.25 0.10 1.72 0.77 0.23 0.00 0.00 176.35 179.41 3mgt h SER 88 N 7.22 0.18 -5.11 2.29 4.64 -1.85 -3.44 113.55 117.48 3mgt h SER 88 Ca -0.32 -0.08 -0.13 0.00 -0.47 0.00 0.00 61.79 60.80 3mgt h SER 88 Cb 1.19 -0.05 -0.17 0.00 -0.31 0.00 0.00 62.40 63.06 3mgt h SER 88 CO 0.57 0.59 -0.55 0.00 -0.87 0.00 0.00 176.83 176.57 3mgt s GLN 89 N -4.11 0.59 0.09 4.77 -2.07 -1.26 -5.12 119.66 112.55 3mgt s GLN 89 Ca -0.04 -0.83 -0.34 0.00 -1.82 0.00 0.00 55.36 52.33 3mgt s GLN 89 Cb 0.13 0.22 -0.13 0.00 -1.09 0.00 0.00 33.01 32.15 3mgt s GLN 89 CO 0.76 -0.14 1.68 -2.30 -1.32 0.00 0.00 175.29 173.97 3mgt n PRO 90 N 0.67 2.20 -2.86 9.60 -0.02 -1.26 -4.94 135.00 138.40 3mgt n PRO 90 Ca -0.18 0.80 -0.41 0.00 -2.02 0.00 0.00 63.50 61.69 3mgt n PRO 90 Cb 0.59 -2.60 -0.04 0.00 -0.02 0.00 0.00 33.50 31.43 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 1.88 4.51 -0.17 -0.52 2.47 0.89 -4.85 119.74 123.94 3mgt s LYS 91 Ca 0.83 1.19 -0.02 0.00 -1.56 0.00 0.00 55.97 56.41 3mgt s LYS 91 Cb -0.67 -3.45 -0.01 0.00 -1.46 0.00 0.00 37.83 32.24 3mgt s LYS 91 CO 0.41 0.00 -0.10 0.42 0.16 0.00 0.00 175.35 176.25 3mgt s ILE 92 N 0.90 3.07 -0.20 5.43 1.01 -1.26 -0.50 121.20 129.65 3mgt s ILE 92 Ca 0.46 -0.62 0.01 0.00 0.00 0.00 0.00 60.65 60.49 3mgt s ILE 92 Cb -0.20 -2.34 0.02 0.00 0.01 0.00 0.00 42.46 39.96 3mgt s ILE 92 CO 0.24 0.48 -0.17 -0.69 0.00 0.00 0.00 174.94 174.80 3mgt s VAL 93 N 0.92 2.18 0.28 2.92 1.01 -0.39 -4.97 120.40 122.35 3mgt s VAL 93 Ca -0.02 -1.02 -0.29 0.00 0.00 0.00 0.00 61.98 60.64 3mgt s VAL 93 Cb -0.15 -1.98 -0.10 0.00 0.00 0.00 0.00 36.38 34.15 3mgt s VAL 93 CO -0.00 0.44 1.19 -0.54 0.00 0.00 0.00 175.10 176.18 3mgt s LYS 94 N 1.27 4.52 0.03 2.72 1.02 -1.26 -0.94 119.74 127.09 3mgt s LYS 94 Ca 0.03 1.96 -0.30 0.00 0.02 0.00 0.00 55.97 57.67 3mgt s LYS 94 Cb -0.14 -3.16 -0.06 0.00 -0.52 0.00 0.00 37.83 33.96 3mgt s LYS 94 CO -0.11 0.03 1.33 -0.46 -0.92 0.00 0.00 175.35 175.22 3mgt s TRP 95 N -0.98 3.09 -0.21 3.18 -0.00 0.73 -4.89 118.94 119.86 3mgt s TRP 95 Ca 0.47 0.99 0.02 0.00 -0.00 0.00 0.00 56.10 57.58 3mgt s TRP 95 Cb -0.35 -3.59 0.04 0.00 -0.00 0.00 0.00 33.47 29.57 3mgt s TRP 95 CO 0.44 -2.05 -0.16 0.34 -0.00 0.00 0.00 176.95 175.52 3mgt s ASP 96 N 1.52 3.67 0.00 5.86 -1.08 -1.26 -4.73 116.67 120.65 3mgt s ASP 96 Ca 0.62 -0.94 0.03 0.00 -0.52 0.00 0.00 52.55 51.74 3mgt s ASP 96 Cb -0.31 -1.51 0.14 0.00 -1.46 0.00 0.00 42.92 39.78 3mgt s ASP 96 CO 0.27 -0.08 1.10 -2.11 0.52 0.00 0.00 175.17 174.87 3mgt n ARG 97 N 4.55 0.00 -0.60 4.34 1.85 -1.26 -0.58 116.66 124.97 3mgt n ARG 97 Ca -0.18 0.44 0.08 0.00 -1.00 0.00 0.00 57.85 57.19 3mgt n ARG 97 Cb 0.47 -1.50 0.32 0.00 -1.05 0.00 0.00 32.46 30.70 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 -1.49 4.57 0.00 2.89 8.00 -1.26 -4.71 116.55 124.55 3mgt n ASP 98 Ca 0.01 -2.74 0.00 0.00 0.71 0.00 0.00 54.79 52.77 3mgt n ASP 98 Cb 0.04 -0.56 0.00 0.00 -0.02 0.00 0.00 41.12 40.58 3mgt n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04