#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mgo s ILE 1 N 0.00 3.10 -0.03 2.02 -5.25 -1.26 -5.04 121.20 114.75 3mgo s ILE 1 Ca 0.00 0.96 -0.00 0.00 -0.99 0.00 0.00 60.65 60.62 3mgo s ILE 1 Cb 0.00 -3.55 0.03 0.00 2.95 0.00 0.00 42.46 41.89 3mgo s ILE 1 CO 0.00 0.12 0.03 -1.10 -1.79 0.00 0.00 174.94 172.20 3mgo s GLN 2 N -2.17 -0.00 -0.07 0.37 -0.21 -1.26 -4.50 119.66 111.81 3mgo s GLN 2 Ca 0.55 0.21 0.05 0.00 0.02 0.00 0.00 55.36 56.20 3mgo s GLN 2 Cb -0.32 -0.33 -0.01 0.00 1.00 0.00 0.00 33.01 33.35 3mgo s GLN 2 CO 0.41 -0.20 -0.24 1.03 -2.12 0.00 0.00 175.29 174.17 3mgo s ARG 3 N 1.28 2.65 0.18 2.91 0.52 0.22 -4.93 118.95 121.78 3mgo s ARG 3 Ca -0.06 -0.88 -0.30 0.00 -0.52 0.00 0.00 55.73 53.97 3mgo s ARG 3 Cb -0.13 -2.16 -0.08 0.00 0.52 0.00 0.00 34.95 33.10 3mgo s ARG 3 CO -0.03 0.31 1.01 -0.08 0.02 0.00 0.00 175.30 176.53 3mgo s THR 4 N 0.02 4.09 0.26 0.02 -1.32 -1.26 -1.78 115.64 115.68 3mgo s THR 4 Ca -0.09 1.88 -0.30 0.00 -1.21 0.00 0.00 61.69 61.98 3mgo s THR 4 Cb -0.15 -4.20 -0.10 0.00 -1.51 0.00 0.00 72.50 66.55 3mgo s THR 4 CO 0.05 0.35 1.33 -2.16 -2.21 0.00 0.00 174.62 171.98 3mgo s PRO 5 N -0.55 4.36 0.19 7.08 0.04 -1.26 -4.38 135.00 140.48 3mgo s PRO 5 Ca 0.46 2.16 -0.20 0.00 0.04 0.00 0.00 61.00 63.46 3mgo s PRO 5 Cb -0.27 -3.13 -0.08 0.00 0.04 0.00 0.00 34.50 31.06 3mgo s PRO 5 CO 0.33 -0.24 0.70 0.15 0.04 0.00 0.00 177.00 177.98 3mgo s LYS 6 N -0.85 4.27 -0.06 4.56 1.02 0.63 -4.89 119.74 124.42 3mgo s LYS 6 Ca 0.54 0.86 0.03 0.00 0.02 0.00 0.00 55.97 57.42 3mgo s LYS 6 Cb -0.39 -2.98 0.01 0.00 -0.52 0.00 0.00 37.83 33.95 3mgo s LYS 6 CO 0.45 0.45 -0.15 0.42 -0.92 0.00 0.00 175.35 175.60 3mgo s ILE 7 N -1.42 1.33 -0.08 2.17 1.01 -1.26 -1.97 121.20 120.99 3mgo s ILE 7 Ca 0.40 -0.61 0.01 0.00 0.00 0.00 0.00 60.65 60.44 3mgo s ILE 7 Cb -0.18 -1.18 0.02 0.00 0.01 0.00 0.00 42.46 41.14 3mgo s ILE 7 CO 0.21 0.39 -0.07 -1.10 0.00 0.00 0.00 174.94 174.38 3mgo s GLN 8 N 0.42 1.26 -0.17 2.79 -0.21 -0.67 -4.99 119.66 118.10 3mgo s GLN 8 Ca -0.12 -0.21 -0.04 0.00 0.02 0.00 0.00 55.36 55.01 3mgo s GLN 8 Cb -0.15 -1.26 -0.03 0.00 1.00 0.00 0.00 33.01 32.58 3mgo s GLN 8 CO 0.04 -0.15 -0.02 0.08 -2.12 0.00 0.00 175.29 173.12 3mgo s VAL 9 N 1.27 3.96 0.16 1.09 1.01 -1.26 -0.58 120.40 126.05 3mgo s VAL 9 Ca -0.04 -0.33 -0.24 0.00 0.00 0.00 0.00 61.98 61.37 3mgo s VAL 9 Cb -0.14 -2.76 0.06 0.00 0.00 0.00 0.00 36.38 33.55 3mgo s VAL 9 CO -0.02 0.47 0.86 -0.72 0.00 0.00 0.00 175.10 175.69 3mgo s TYR 10 N 0.57 -0.21 0.06 5.22 1.13 -0.34 -4.57 117.35 119.22 3mgo s TYR 10 Ca -0.02 -0.10 0.02 0.00 -1.41 0.00 0.00 57.07 55.55 3mgo s TYR 10 Cb -0.14 0.64 -0.04 0.00 -1.10 0.00 0.00 41.96 41.32 3mgo s TYR 10 CO 0.02 -0.89 0.11 -1.54 -2.51 0.00 0.00 175.55 170.74 3mgo s SER 11 N -2.86 5.74 0.17 -0.18 1.04 -1.26 0.96 113.70 117.31 3mgo s SER 11 Ca 0.10 0.08 -0.15 0.00 0.48 0.00 0.00 55.95 56.46 3mgo s SER 11 Cb -0.02 -1.62 0.06 0.00 0.10 0.00 0.00 66.02 64.54 3mgo s SER 11 CO 0.01 0.19 1.81 -0.09 0.98 0.00 0.00 173.24 176.14 3mgo h ARG 12 N 3.41 0.54 -6.19 4.02 2.43 -1.57 -3.43 114.38 113.58 3mgo h ARG 12 Ca -0.47 -0.03 -0.56 0.00 -0.81 0.00 0.00 59.98 58.11 3mgo h ARG 12 Cb 1.17 -0.12 -0.10 0.00 -0.42 0.00 0.00 29.97 30.50 3mgo h ARG 12 CO 0.67 0.36 -0.64 -1.01 -1.51 0.00 0.00 179.97 177.84 3mgo s HIS 13 N -6.15 2.67 0.22 2.20 3.76 -1.26 -5.04 115.29 111.69 3mgo s HIS 13 Ca -0.13 -0.25 -0.31 0.00 -0.15 0.00 0.00 55.06 54.22 3mgo s HIS 13 Cb 0.12 -1.22 -0.15 0.00 1.11 0.00 0.00 32.58 32.44 3mgo s HIS 13 CO 0.73 0.60 1.22 -2.30 -0.85 0.00 0.00 174.74 174.15 3mgo n PRO 14 N -0.90 1.50 -1.92 8.40 -0.02 -1.26 -4.84 135.00 135.95 3mgo n PRO 14 Ca -0.06 0.53 -0.42 0.00 -2.02 0.00 0.00 63.50 61.53 3mgo n PRO 14 Cb 0.59 -2.06 -0.03 0.00 -0.02 0.00 0.00 33.50 31.98 3mgo n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3mgo s ALA 15 N -0.31 3.66 -0.15 3.55 0.00 -1.26 -4.99 121.76 122.25 3mgo s ALA 15 Ca 0.69 1.16 -0.02 0.00 0.00 0.00 0.00 51.96 53.79 3mgo s ALA 15 Cb -0.75 -3.72 0.05 0.00 0.00 0.00 0.00 23.12 18.70 3mgo s ALA 15 CO 0.53 -1.20 0.01 -1.21 0.00 0.00 0.00 175.76 173.89 3mgo s GLU 16 N 3.07 0.78 0.00 0.00 2.02 -1.26 -5.11 118.70 118.20 3mgo s GLU 16 Ca 0.75 -0.28 -0.35 0.00 0.02 0.00 0.00 54.97 55.11 3mgo s GLU 16 Cb -0.39 -1.76 -0.13 0.00 0.10 0.00 0.00 34.13 31.95 3mgo s GLU 16 CO 0.32 -0.50 1.70 0.09 0.02 0.00 0.00 175.26 176.89 3mgo n ASN 17 N 5.05 3.04 0.00 -0.19 3.02 -1.26 -1.26 115.26 123.66 3mgo n ASN 17 Ca -0.09 1.04 0.00 0.00 -0.03 0.00 0.00 54.58 55.50 3mgo n ASN 17 Cb 0.48 -1.35 0.00 0.00 -0.61 0.00 0.00 39.78 38.30 3mgo n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3mgo n GLY 18 N 3.83 0.75 3.40 7.41 0.00 -0.83 -5.01 105.19 114.74 3mgo n GLY 18 Ca 0.20 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.89 3mgo n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3mgo s LYS 19 N -0.64 3.45 0.58 1.61 1.02 -0.39 -5.01 119.74 120.35 3mgo s LYS 19 Ca 0.00 -0.65 -0.19 0.00 0.02 0.00 0.00 55.97 55.15 3mgo s LYS 19 Cb 0.00 -2.69 -0.06 0.00 -0.52 0.00 0.00 37.83 34.56 3mgo s LYS 19 CO 0.00 0.22 0.83 -1.13 -0.92 0.00 0.00 175.35 174.35 3mgo n SER 20 N 3.52 0.24 -1.93 2.83 3.41 -1.26 -4.24 113.62 116.18 3mgo n SER 20 Ca -0.18 0.80 -0.03 0.00 -0.26 0.00 0.00 58.87 59.20 3mgo n SER 20 Cb 0.53 -1.32 0.01 0.00 -0.26 0.00 0.00 64.21 63.17 3mgo n SER 20 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 3mgo n ASN 21 N -0.27 -0.94 -3.99 4.04 2.85 0.67 -4.97 115.26 112.65 3mgo n ASN 21 Ca 0.13 -1.58 -0.25 0.00 -0.11 0.00 0.00 54.58 52.76 3mgo n ASN 21 Cb 0.47 1.55 -0.17 0.00 1.24 0.00 0.00 39.78 42.87 3mgo n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3mgo s PHE 22 N -5.07 1.43 -0.30 1.20 0.40 -1.26 -1.31 117.98 113.07 3mgo s PHE 22 Ca 0.09 -0.57 -0.21 0.00 -0.60 0.00 0.00 56.93 55.63 3mgo s PHE 22 Cb -0.02 -1.09 -0.01 0.00 0.51 0.00 0.00 43.02 42.42 3mgo s PHE 22 CO 0.04 -0.33 0.68 -1.17 0.70 0.00 0.00 175.22 175.13 3mgo s LEU 23 N 0.93 4.12 -0.08 -0.37 2.96 0.02 -1.26 118.68 125.01 3mgo s LEU 23 Ca -0.10 0.53 -0.02 0.00 -0.22 0.00 0.00 54.13 54.32 3mgo s LEU 23 Cb -0.15 -2.90 -0.03 0.00 0.50 0.00 0.00 46.19 43.61 3mgo s LEU 23 CO 0.01 -0.51 0.03 0.20 -1.32 0.00 0.00 176.35 174.76 3mgo s ASN 24 N 1.61 5.45 -0.20 3.68 0.01 0.27 -2.02 114.94 123.73 3mgo s ASN 24 Ca 0.27 0.18 0.00 0.00 -0.71 0.00 0.00 52.86 52.61 3mgo s ASN 24 Cb -0.15 -1.57 0.05 0.00 0.41 0.00 0.00 41.25 39.99 3mgo s ASN 24 CO 0.12 0.37 -0.06 0.00 -1.51 0.00 0.00 177.10 176.02 3mgo s TYR 26 N 1.51 3.16 -0.14 0.00 5.04 0.25 -1.15 117.35 126.02 3mgo s TYR 26 Ca -0.02 -0.56 -0.02 0.00 -2.44 0.00 0.00 57.07 54.03 3mgo s TYR 26 Cb -0.17 -2.33 -0.02 0.00 0.35 0.00 0.00 41.96 39.79 3mgo s TYR 26 CO -0.07 -0.44 -0.09 0.14 -1.34 0.00 0.00 175.55 173.75 3mgo s VAL 27 N 1.61 3.44 0.19 3.14 -7.23 -0.44 -1.66 120.40 119.44 3mgo s VAL 27 Ca 0.05 -0.53 -0.09 0.00 -1.81 0.00 0.00 61.98 59.61 3mgo s VAL 27 Cb -0.17 -2.47 -0.01 0.00 0.56 0.00 0.00 36.38 34.29 3mgo s VAL 27 CO 0.06 0.52 0.30 -0.94 -0.31 0.00 0.00 175.10 174.72 3mgo s SER 28 N 0.27 0.03 -1.19 4.85 1.04 -0.83 0.01 113.70 117.88 3mgo s SER 28 Ca -0.06 -0.96 0.00 0.00 0.48 0.00 0.00 55.95 55.41 3mgo s SER 28 Cb -0.15 0.46 0.00 0.00 0.10 0.00 0.00 66.02 66.43 3mgo s SER 28 CO 0.04 -0.93 0.00 0.61 0.98 0.00 0.00 173.24 173.94 3mgo n GLY 29 N -0.25 0.66 3.79 7.32 0.00 -0.17 -0.27 105.19 116.26 3mgo n GLY 29 Ca -0.05 -0.41 -0.22 0.00 0.00 0.00 0.00 46.02 45.34 3mgo n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3mgo s PHE 30 N -2.53 2.97 -0.29 1.61 -0.71 -1.18 -4.26 117.98 113.58 3mgo s PHE 30 Ca 0.00 -0.18 -0.20 0.00 -1.04 0.00 0.00 56.93 55.51 3mgo s PHE 30 Cb 0.00 -1.44 0.14 0.00 -1.21 0.00 0.00 43.02 40.52 3mgo s PHE 30 CO 0.00 0.48 1.05 -1.58 -1.34 0.00 0.00 175.22 173.83 3mgo s HIS 31 N -2.22 -0.46 0.05 3.49 2.46 -0.73 -1.41 115.29 116.46 3mgo s HIS 31 Ca 0.34 1.01 -0.01 0.00 0.47 0.00 0.00 55.06 56.87 3mgo s HIS 31 Cb -0.07 0.35 0.01 0.00 -0.13 0.00 0.00 32.58 32.74 3mgo s HIS 31 CO 0.24 -0.23 0.05 -0.35 -2.47 0.00 0.00 174.74 171.98 3mgo n PRO 32 N 2.94 -0.96 0.14 2.88 -0.04 -1.26 -0.61 135.00 138.08 3mgo n PRO 32 Ca -0.16 -0.07 0.12 0.00 -0.04 0.00 0.00 63.50 63.36 3mgo n PRO 32 Cb 0.57 -0.06 0.21 0.00 -0.04 0.00 0.00 33.50 34.18 3mgo n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3mgo h SER 33 N -0.95 0.00 -2.52 3.54 4.64 -2.00 -3.45 113.55 112.81 3mgo h SER 33 Ca -0.02 -0.04 -0.53 0.00 -0.47 0.00 0.00 61.79 60.73 3mgo h SER 33 Cb 0.05 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 62.16 3mgo h SER 33 CO 0.01 0.02 1.13 -1.81 -0.87 0.00 0.00 176.83 175.31 3mgo s ASP 34 N -5.19 6.51 -0.10 4.97 -0.00 -1.26 -4.95 116.67 116.64 3mgo s ASP 34 Ca 0.07 2.58 -0.28 0.00 -0.00 0.00 0.00 52.55 54.91 3mgo s ASP 34 Cb 0.10 -2.55 0.07 0.00 -0.00 0.00 0.00 42.92 40.54 3mgo s ASP 34 CO 0.68 -0.99 0.67 -0.51 -0.00 0.00 0.00 175.17 175.02 3mgo s ILE 35 N 3.60 0.00 -0.17 0.77 2.07 -1.26 -4.64 121.20 121.58 3mgo s ILE 35 Ca 0.81 -0.02 0.00 0.00 -1.41 0.00 0.00 60.65 60.03 3mgo s ILE 35 Cb -0.41 -0.97 0.01 0.00 0.13 0.00 0.00 42.46 41.21 3mgo s ILE 35 CO 0.36 -0.01 -0.16 -1.61 -1.91 0.00 0.00 174.94 171.61 3mgo s GLU 36 N -0.80 3.14 -0.10 3.50 2.02 -0.34 -4.99 118.70 121.13 3mgo s GLU 36 Ca -0.08 -0.77 -0.00 0.00 0.02 0.00 0.00 54.97 54.13 3mgo s GLU 36 Cb -0.01 -2.63 0.02 0.00 0.10 0.00 0.00 34.13 31.61 3mgo s GLU 36 CO 0.07 -0.08 -0.08 0.08 0.02 0.00 0.00 175.26 175.28 3mgo s VAL 37 N 1.03 1.00 0.01 2.63 1.01 -1.26 -0.33 120.40 124.48 3mgo s VAL 37 Ca -0.01 -0.28 0.07 0.00 0.00 0.00 0.00 61.98 61.75 3mgo s VAL 37 Cb -0.15 -1.01 -0.02 0.00 0.00 0.00 0.00 36.38 35.20 3mgo s VAL 37 CO -0.04 0.36 -0.22 -1.81 0.00 0.00 0.00 175.10 173.39 3mgo s ASP 38 N 1.60 2.58 -0.21 3.32 1.01 0.61 -4.98 116.67 120.59 3mgo s ASP 38 Ca 0.03 -0.46 -0.10 0.00 0.71 0.00 0.00 52.55 52.72 3mgo s ASP 38 Cb -0.13 -0.25 -0.05 0.00 1.01 0.00 0.00 42.92 43.50 3mgo s ASP 38 CO -0.07 0.22 0.15 -0.76 0.21 0.00 0.00 175.17 174.93 3mgo s LEU 39 N -0.85 4.18 -0.00 1.23 1.02 -1.26 -0.21 118.68 122.78 3mgo s LEU 39 Ca 0.08 0.20 0.01 0.00 0.02 0.00 0.00 54.13 54.45 3mgo s LEU 39 Cb -0.09 -2.12 -0.04 0.00 0.02 0.00 0.00 46.19 43.97 3mgo s LEU 39 CO 0.00 0.13 0.01 -0.76 0.02 0.00 0.00 176.35 175.76 3mgo s LEU 40 N 0.63 3.58 -0.36 1.79 1.43 0.88 0.48 118.68 127.12 3mgo s LEU 40 Ca 0.08 0.02 0.01 0.00 -1.03 0.00 0.00 54.13 53.21 3mgo s LEU 40 Cb -0.12 -2.06 0.11 0.00 0.03 0.00 0.00 46.19 44.15 3mgo s LEU 40 CO 0.01 0.28 0.13 -0.75 0.23 0.00 0.00 176.35 176.24 3mgo s LYS 41 N -1.59 1.08 -1.23 1.70 2.20 0.15 -2.27 119.74 119.79 3mgo s LYS 41 Ca 0.20 -1.54 -0.01 0.00 -0.36 0.00 0.00 55.97 54.26 3mgo s LYS 41 Cb -0.12 -2.41 0.00 0.00 -1.51 0.00 0.00 37.83 33.79 3mgo s LYS 41 CO 0.11 -1.02 0.15 0.09 -0.36 0.00 0.00 175.35 174.32 3mgo n ASN 42 N 4.34 -4.65 0.00 1.43 3.02 0.36 -2.79 115.26 116.97 3mgo n ASN 42 Ca 0.02 -0.08 0.00 0.00 -0.03 0.00 0.00 54.58 54.49 3mgo n ASN 42 Cb 0.40 -3.69 0.00 0.00 -0.61 0.00 0.00 39.78 35.88 3mgo n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3mgo n GLY 43 N -1.12 3.36 3.70 7.41 0.00 -1.26 -5.04 105.19 112.24 3mgo n GLY 43 Ca -0.15 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.48 3mgo n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3mgo s GLU 44 N -0.72 4.35 0.35 1.61 2.02 -1.12 -4.99 118.70 120.19 3mgo s GLU 44 Ca 0.00 0.70 -0.27 0.00 0.02 0.00 0.00 54.97 55.41 3mgo s GLU 44 Cb 0.00 -3.48 -0.09 0.00 0.10 0.00 0.00 34.13 30.65 3mgo s GLU 44 CO 0.00 -0.00 1.24 -0.98 0.02 0.00 0.00 175.26 175.54 3mgo s ARG 45 N 1.09 4.25 0.08 1.61 1.70 -1.26 0.34 118.95 126.76 3mgo s ARG 45 Ca 0.32 2.05 -0.20 0.00 -0.47 0.00 0.00 55.73 57.43 3mgo s ARG 45 Cb -0.16 -2.93 -0.07 0.00 -0.57 0.00 0.00 34.95 31.22 3mgo s ARG 45 CO 0.14 -0.22 0.59 0.42 -1.08 0.00 0.00 175.30 175.15 3mgo s ILE 46 N -1.23 4.72 -0.11 4.99 1.01 0.18 -4.87 121.20 125.89 3mgo s ILE 46 Ca 0.52 1.26 -0.04 0.00 0.00 0.00 0.00 60.65 62.39 3mgo s ILE 46 Cb -0.36 -3.92 -0.26 0.00 0.01 0.00 0.00 42.46 37.93 3mgo s ILE 46 CO 0.47 0.54 0.42 -0.62 0.00 0.00 0.00 174.94 175.75 3mgo n GLU 47 N 1.77 0.75 -1.51 2.79 1.02 -1.26 -4.44 120.64 119.76 3mgo n GLU 47 Ca -0.10 0.27 -0.40 0.00 -0.02 0.00 0.00 57.16 56.92 3mgo n GLU 47 Cb 0.51 -1.72 -0.02 0.00 -0.02 0.00 0.00 31.44 30.18 3mgo n GLU 47 CO 0.00 0.00 0.00 1.17 1.18 0.00 0.00 177.13 179.48 3mgo n LYS 48 N -3.43 3.74 -3.95 3.49 3.00 -1.26 -4.89 118.16 114.87 3mgo n LYS 48 Ca -0.30 -2.50 -0.35 0.00 -0.00 0.00 0.00 58.31 55.17 3mgo n LYS 48 Cb 1.05 -2.84 -0.14 0.00 0.00 0.00 0.00 35.03 33.10 3mgo n LYS 48 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 3mgo s VAL 49 N 1.70 3.04 0.40 3.15 1.01 -1.26 -4.67 120.40 123.77 3mgo s VAL 49 Ca 0.64 -0.70 0.02 0.00 0.00 0.00 0.00 61.98 61.94 3mgo s VAL 49 Cb 0.17 -2.41 -0.01 0.00 0.00 0.00 0.00 36.38 34.14 3mgo s VAL 49 CO -0.07 0.38 0.60 -1.61 0.00 0.00 0.00 175.10 174.40 3mgo s GLU 50 N 1.41 3.10 0.01 2.72 2.02 -0.60 -4.92 118.70 122.45 3mgo s GLU 50 Ca 0.04 -0.65 -0.09 0.00 0.02 0.00 0.00 54.97 54.29 3mgo s GLU 50 Cb -0.15 -2.65 0.00 0.00 0.10 0.00 0.00 34.13 31.44 3mgo s GLU 50 CO -0.05 -0.13 0.17 -3.38 0.02 0.00 0.00 175.26 171.89 3mgo s HIS 51 N -2.41 0.01 1.04 1.61 -3.43 -1.26 -0.78 115.29 110.07 3mgo s HIS 51 Ca 0.47 -0.11 -0.13 0.00 -0.80 0.00 0.00 55.06 54.49 3mgo s HIS 51 Cb -0.10 -0.03 0.21 0.00 -1.43 0.00 0.00 32.58 31.24 3mgo s HIS 51 CO 0.35 -0.33 1.08 -1.54 -2.00 0.00 0.00 174.74 172.30 3mgo s SER 52 N -1.52 2.19 0.15 7.38 1.04 0.17 -4.97 113.70 118.13 3mgo s SER 52 Ca -0.13 1.26 -0.30 0.00 0.48 0.00 0.00 55.95 57.26 3mgo s SER 52 Cb -0.06 -1.95 -0.07 0.00 0.10 0.00 0.00 66.02 64.04 3mgo s SER 52 CO 0.01 -3.41 1.03 -1.81 0.98 0.00 0.00 173.24 170.03 3mgo s ASP 53 N -3.24 7.40 -0.14 7.02 1.01 -1.26 -4.72 116.67 122.74 3mgo s ASP 53 Ca 0.66 1.95 -0.37 0.00 0.71 0.00 0.00 52.55 55.49 3mgo s ASP 53 Cb -0.20 -2.60 -0.14 0.00 1.01 0.00 0.00 42.92 40.99 3mgo s ASP 53 CO 0.59 -0.13 1.73 -0.11 0.21 0.00 0.00 175.17 177.47 3mgo n LEU 54 N 2.52 2.72 -4.22 1.23 7.94 -1.26 -4.95 117.00 120.97 3mgo n LEU 54 Ca 0.02 1.05 -0.14 0.00 -1.11 0.00 0.00 56.01 55.83 3mgo n LEU 54 Cb 0.48 -1.25 -0.09 0.00 0.53 0.00 0.00 43.42 43.08 3mgo n LEU 54 CO 0.52 -0.36 -0.20 -0.55 -1.11 0.00 0.00 177.39 175.69 3mgo s SER 55 N 3.17 0.58 0.11 1.96 0.15 -1.23 -5.05 113.70 113.39 3mgo s SER 55 Ca 0.93 -1.49 -0.03 0.00 0.70 0.00 0.00 55.95 56.06 3mgo s SER 55 Cb -0.90 0.43 -0.03 0.00 -1.71 0.00 0.00 66.02 63.81 3mgo s SER 55 CO 0.57 -0.90 0.08 0.72 1.20 0.00 0.00 173.24 174.91 3mgo s PHE 56 N -3.96 0.61 0.69 3.44 -0.12 -1.26 -1.16 117.98 116.22 3mgo s PHE 56 Ca 0.39 -1.04 -0.04 0.00 -0.05 0.00 0.00 56.93 56.20 3mgo s PHE 56 Cb 0.06 -0.34 0.14 0.00 -0.63 0.00 0.00 43.02 42.25 3mgo s PHE 56 CO 0.16 -0.52 0.94 0.43 -0.05 0.00 0.00 175.22 176.19 3mgo n SER 57 N -0.05 0.88 -0.27 1.98 7.64 0.43 -4.93 113.62 119.30 3mgo n SER 57 Ca -0.09 -1.83 0.07 0.00 1.01 0.00 0.00 58.87 58.02 3mgo n SER 57 Cb 0.63 -0.64 0.31 0.00 -1.01 0.00 0.00 64.21 63.49 3mgo n SER 57 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 3mgo h LYS 58 N 0.00 0.84 -0.61 1.43 3.64 -2.03 -1.19 116.57 118.65 3mgo h LYS 58 Ca -0.31 -0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.02 3mgo h LYS 58 Cb 1.05 -0.19 0.00 0.00 -0.41 0.00 0.00 32.23 32.68 3mgo h LYS 58 CO 0.30 0.56 0.00 -0.40 -2.27 0.00 0.00 179.45 177.63 3mgo n ASP 59 N -4.52 1.79 0.00 4.20 5.75 -1.26 -4.87 116.55 117.64 3mgo n ASP 59 Ca 0.14 -2.15 0.00 0.00 -0.01 0.00 0.00 54.79 52.77 3mgo n ASP 59 Cb 0.30 -0.38 0.00 0.00 -1.03 0.00 0.00 41.12 40.00 3mgo n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3mgo n TRP 60 N 0.13 0.00 -2.74 2.11 7.02 -0.45 -5.00 117.44 118.51 3mgo n TRP 60 Ca 0.07 0.00 -0.39 0.00 -1.02 0.00 0.00 57.50 56.16 3mgo n TRP 60 Cb 0.37 -0.11 -0.06 0.00 -2.42 0.00 0.00 31.31 29.09 3mgo n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3mgo s SER 61 N -3.42 7.49 0.57 -0.99 1.04 -1.26 -4.69 113.70 112.44 3mgo s SER 61 Ca 0.00 1.93 -0.10 0.00 0.48 0.00 0.00 55.95 58.26 3mgo s SER 61 Cb 0.00 -2.60 -0.04 0.00 0.10 0.00 0.00 66.02 63.48 3mgo s SER 61 CO 0.00 0.04 0.97 -0.36 0.98 0.00 0.00 173.24 174.86 3mgo s PHE 62 N -1.35 3.60 -0.04 5.02 0.08 -0.50 -0.43 117.98 124.36 3mgo s PHE 62 Ca 0.45 1.20 -0.06 0.00 0.12 0.00 0.00 56.93 58.64 3mgo s PHE 62 Cb -0.24 -2.63 0.01 0.00 -0.57 0.00 0.00 43.02 39.60 3mgo s PHE 62 CO 0.29 -0.55 0.15 1.52 -0.10 0.00 0.00 175.22 176.53 3mgo s TYR 63 N -3.01 -0.09 0.02 0.36 -0.85 -0.31 -1.00 117.35 112.47 3mgo s TYR 63 Ca 0.54 0.21 0.01 0.00 -0.52 0.00 0.00 57.07 57.31 3mgo s TYR 63 Cb -0.11 0.02 -0.01 0.00 0.38 0.00 0.00 41.96 42.23 3mgo s TYR 63 CO 0.49 -0.16 -0.05 -0.51 -1.52 0.00 0.00 175.55 173.80 3mgo s LEU 64 N -0.48 2.15 -0.28 -3.49 1.43 0.10 -3.57 118.68 114.54 3mgo s LEU 64 Ca -0.06 -0.33 -0.01 0.00 -1.03 0.00 0.00 54.13 52.70 3mgo s LEU 64 Cb -0.04 -0.13 0.05 0.00 0.03 0.00 0.00 46.19 46.10 3mgo s LEU 64 CO 0.01 -0.11 -0.04 -0.22 0.23 0.00 0.00 176.35 176.22 3mgo s LEU 65 N -0.92 3.64 -0.05 1.79 2.96 -1.26 -1.33 118.68 123.51 3mgo s LEU 65 Ca -0.06 -1.21 -0.12 0.00 -0.22 0.00 0.00 54.13 52.52 3mgo s LEU 65 Cb -0.06 -1.67 -0.05 0.00 0.50 0.00 0.00 46.19 44.91 3mgo s LEU 65 CO -0.00 -0.22 0.32 -0.31 -1.32 0.00 0.00 176.35 174.82 3mgo s TYR 66 N 1.24 3.67 0.01 5.38 1.51 -0.30 -0.66 117.35 128.19 3mgo s TYR 66 Ca -0.05 0.82 -0.18 0.00 -1.01 0.00 0.00 57.07 56.65 3mgo s TYR 66 Cb -0.19 -2.19 0.03 0.00 -0.11 0.00 0.00 41.96 39.50 3mgo s TYR 66 CO -0.03 0.64 0.40 1.52 -1.11 0.00 0.00 175.55 176.97 3mgo s TYR 67 N -0.93 -0.27 -0.04 2.71 1.13 0.04 -0.30 117.35 119.68 3mgo s TYR 67 Ca 0.21 0.33 -0.17 0.00 -1.41 0.00 0.00 57.07 56.03 3mgo s TYR 67 Cb -0.15 0.19 0.03 0.00 -1.10 0.00 0.00 41.96 40.93 3mgo s TYR 67 CO 0.10 -0.50 0.39 -0.08 -2.51 0.00 0.00 175.55 172.94 3mgo s THR 68 N -1.89 0.04 0.02 -3.49 -1.32 -0.86 -1.55 115.64 106.60 3mgo s THR 68 Ca -0.09 -0.32 -0.30 0.00 -1.21 0.00 0.00 61.69 59.77 3mgo s THR 68 Cb -0.02 -0.67 -0.04 0.00 -1.51 0.00 0.00 72.50 70.25 3mgo s THR 68 CO 0.02 -0.17 1.13 -0.70 -2.21 0.00 0.00 174.62 172.68 3mgo s GLU 69 N -1.03 4.46 0.15 7.08 2.12 -1.26 -0.80 118.70 129.41 3mgo s GLU 69 Ca -0.11 1.64 -0.11 0.00 0.36 0.00 0.00 54.97 56.75 3mgo s GLU 69 Cb -0.04 -3.41 0.01 0.00 0.26 0.00 0.00 34.13 30.94 3mgo s GLU 69 CO 0.05 -0.22 0.32 -0.59 -0.54 0.00 0.00 175.26 174.28 3mgo s PHE 70 N 1.21 0.16 -0.26 5.30 -0.71 -0.42 -4.91 117.98 118.35 3mgo s PHE 70 Ca 0.56 -0.53 0.00 0.00 -1.04 0.00 0.00 56.93 55.92 3mgo s PHE 70 Cb -0.26 0.07 0.07 0.00 -1.21 0.00 0.00 43.02 41.69 3mgo s PHE 70 CO 0.28 -0.71 0.00 0.99 -1.34 0.00 0.00 175.22 174.44 3mgo s THR 71 N -3.90 1.34 0.63 -4.49 2.01 -1.26 -0.24 115.64 109.72 3mgo s THR 71 Ca 0.11 -1.29 -0.18 0.00 0.31 0.00 0.00 61.69 60.63 3mgo s THR 71 Cb 0.03 -1.76 -0.02 0.00 0.01 0.00 0.00 72.50 70.75 3mgo s THR 71 CO -0.05 -0.29 1.27 -2.84 -0.69 0.00 0.00 174.62 172.02 3mgo s PRO 72 N 1.45 2.70 0.22 4.92 0.02 -1.26 -4.78 135.00 138.27 3mgo s PRO 72 Ca -0.00 2.00 0.00 0.00 0.02 0.00 0.00 61.00 63.02 3mgo s PRO 72 Cb -0.18 -1.88 -0.04 0.00 0.02 0.00 0.00 34.50 32.42 3mgo s PRO 72 CO -0.10 -1.46 0.17 0.95 -0.33 0.00 0.00 177.00 176.22 3mgo s THR 73 N -1.45 0.00 0.13 0.99 -4.23 -1.26 -1.96 115.64 107.86 3mgo s THR 73 Ca 0.81 -1.98 -0.15 0.00 -1.18 0.00 0.00 61.69 59.19 3mgo s THR 73 Cb -0.35 -2.49 -0.01 0.00 1.34 0.00 0.00 72.50 70.98 3mgo s THR 73 CO 0.38 0.00 1.61 -0.33 -0.54 0.00 0.00 174.62 175.74 3mgo h GLU 74 N 2.52 0.67 0.00 3.99 5.08 -1.98 -3.30 114.58 121.57 3mgo h GLU 74 Ca -0.34 -0.18 -0.22 0.00 -1.00 0.00 0.00 59.36 57.63 3mgo h GLU 74 Cb 1.25 -0.08 -0.04 0.00 0.50 0.00 0.00 28.75 30.38 3mgo h GLU 74 CO 0.50 0.71 -1.25 1.57 -1.00 0.00 0.00 179.01 179.54 3mgo h LYS 75 N 0.53 0.00 -6.69 2.33 -0.00 -2.02 -3.46 116.57 107.25 3mgo h LYS 75 Ca 0.13 0.00 -0.53 0.00 -0.00 0.00 0.00 60.65 60.25 3mgo h LYS 75 Cb 0.36 0.00 0.06 0.00 -0.00 0.00 0.00 32.23 32.65 3mgo h LYS 75 CO 0.01 0.64 0.88 -0.51 -0.00 0.00 0.00 179.45 180.47 3mgo s ASP 76 N -6.31 6.51 -0.14 7.07 1.01 -1.24 -5.01 116.67 118.57 3mgo s ASP 76 Ca -0.01 2.75 -0.04 0.00 0.71 0.00 0.00 52.55 55.96 3mgo s ASP 76 Cb 0.09 -2.61 -0.03 0.00 1.01 0.00 0.00 42.92 41.37 3mgo s ASP 76 CO 0.81 -0.85 0.00 -1.61 0.21 0.00 0.00 175.17 173.74 3mgo s GLU 77 N 0.48 3.49 0.08 8.23 0.41 -1.26 -4.78 118.70 125.35 3mgo s GLU 77 Ca 0.67 -0.43 0.07 0.00 -0.41 0.00 0.00 54.97 54.87 3mgo s GLU 77 Cb -0.45 -2.94 -0.03 0.00 -1.78 0.00 0.00 34.13 28.92 3mgo s GLU 77 CO 0.37 0.42 -0.18 0.71 -0.49 0.00 0.00 175.26 176.10 3mgo s TYR 78 N -0.11 1.58 0.19 1.61 1.51 -1.26 -0.49 117.35 120.39 3mgo s TYR 78 Ca 0.04 -0.42 -0.18 0.00 -1.01 0.00 0.00 57.07 55.50 3mgo s TYR 78 Cb -0.13 -0.88 0.03 0.00 -0.11 0.00 0.00 41.96 40.87 3mgo s TYR 78 CO 0.02 0.14 0.53 0.00 -1.11 0.00 0.00 175.55 175.13 3mgo s ALA 79 N -1.13 -1.00 -0.14 3.71 0.00 -0.96 0.00 121.76 122.24 3mgo s ALA 79 Ca 0.04 -0.16 0.02 0.00 0.00 0.00 0.00 51.96 51.86 3mgo s ALA 79 Cb -0.10 0.85 0.01 0.00 0.00 0.00 0.00 23.12 23.88 3mgo s ALA 79 CO 0.03 -0.81 -0.20 0.00 0.00 0.00 0.00 175.76 174.78 3mgo s ARG 81 N 0.74 3.77 -0.08 0.00 3.52 0.70 -0.98 118.95 126.62 3mgo s ARG 81 Ca -0.08 -0.42 0.04 0.00 -0.13 0.00 0.00 55.73 55.13 3mgo s ARG 81 Cb -0.16 -3.39 0.00 0.00 -1.56 0.00 0.00 34.95 29.85 3mgo s ARG 81 CO 0.00 -0.12 -0.20 0.08 -0.81 0.00 0.00 175.30 174.25 3mgo s VAL 82 N 1.47 1.70 0.00 7.11 1.01 -0.31 -0.29 120.40 131.10 3mgo s VAL 82 Ca 0.06 -0.82 0.07 0.00 0.00 0.00 0.00 61.98 61.30 3mgo s VAL 82 Cb -0.15 -1.48 -0.02 0.00 0.00 0.00 0.00 36.38 34.73 3mgo s VAL 82 CO 0.05 0.48 -0.22 0.21 0.00 0.00 0.00 175.10 175.62 3mgo s ASN 83 N 0.40 2.64 0.12 3.32 2.47 0.55 -0.34 114.94 124.09 3mgo s ASN 83 Ca -0.15 -0.45 -0.23 0.00 0.42 0.00 0.00 52.86 52.45 3mgo s ASN 83 Cb -0.17 -0.27 0.06 0.00 -1.45 0.00 0.00 41.25 39.43 3mgo s ASN 83 CO 0.06 0.25 0.58 -2.28 -3.72 0.00 0.00 177.10 171.99 3mgo s HIS 84 N -0.61 -0.50 0.62 0.43 5.65 -1.26 -1.20 115.29 118.42 3mgo s HIS 84 Ca 0.09 0.38 0.35 0.00 0.25 0.00 0.00 55.06 56.12 3mgo s HIS 84 Cb -0.09 0.48 2.03 0.00 -1.18 0.00 0.00 32.58 33.82 3mgo s HIS 84 CO -0.00 -0.78 2.29 -0.24 -0.65 0.00 0.00 174.74 175.35 3mgo h VAL 85 N 2.23 0.34 -0.01 0.89 3.04 -1.95 -0.53 116.25 120.26 3mgo h VAL 85 Ca -0.33 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.36 3mgo h VAL 85 Cb 1.27 0.99 0.00 0.00 -2.01 0.00 0.00 31.29 31.54 3mgo h VAL 85 CO 0.40 0.00 -0.00 0.35 -1.01 0.00 0.00 177.57 177.30 3mgo n THR 86 N -3.57 0.00 -4.46 3.17 -2.24 -1.26 -4.79 114.28 101.13 3mgo n THR 86 Ca -0.03 -0.13 -0.33 0.00 -2.27 0.00 0.00 64.05 61.29 3mgo n THR 86 Cb 0.10 0.01 -0.15 0.00 -2.10 0.00 0.00 70.33 68.19 3mgo n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3mgo s LEU 87 N -2.01 2.66 0.50 3.22 1.43 -0.21 -4.93 118.68 119.34 3mgo s LEU 87 Ca 0.43 -0.40 0.28 0.00 -1.03 0.00 0.00 54.13 53.41 3mgo s LEU 87 Cb 0.21 -1.62 1.28 0.00 0.03 0.00 0.00 46.19 46.09 3mgo s LEU 87 CO 0.35 0.09 1.97 0.77 0.23 0.00 0.00 176.35 179.77 3mgo h SER 88 N 7.27 0.00 -4.51 2.29 4.64 -1.86 -3.44 113.55 117.94 3mgo h SER 88 Ca -0.33 0.00 -0.11 0.00 -0.47 0.00 0.00 61.79 60.89 3mgo h SER 88 Cb 1.19 0.00 -0.22 0.00 -0.31 0.00 0.00 62.40 63.06 3mgo h SER 88 CO 0.58 0.14 -0.18 0.00 -0.87 0.00 0.00 176.83 176.50 3mgo s GLN 89 N -3.88 0.66 0.14 4.77 -2.07 -1.26 -5.13 119.66 112.88 3mgo s GLN 89 Ca -0.01 0.22 -0.35 0.00 -1.82 0.00 0.00 55.36 53.40 3mgo s GLN 89 Cb 0.11 0.30 -0.15 0.00 -1.09 0.00 0.00 33.01 32.18 3mgo s GLN 89 CO 0.59 -0.15 1.37 -2.30 -1.32 0.00 0.00 175.29 173.47 3mgo n PRO 90 N 1.90 1.48 -3.22 9.60 -0.02 -1.26 -4.93 135.00 138.55 3mgo n PRO 90 Ca -0.18 0.53 -0.39 0.00 -2.02 0.00 0.00 63.50 61.44 3mgo n PRO 90 Cb 0.57 -2.18 -0.07 0.00 -0.02 0.00 0.00 33.50 31.80 3mgo n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3mgo s LYS 91 N 0.31 4.18 -0.25 -0.52 2.20 0.54 -4.88 119.74 121.33 3mgo s LYS 91 Ca 0.79 0.44 -0.10 0.00 -0.36 0.00 0.00 55.97 56.73 3mgo s LYS 91 Cb -0.84 -3.58 -0.05 0.00 -1.51 0.00 0.00 37.83 31.86 3mgo s LYS 91 CO 0.46 -0.19 0.16 0.42 -0.36 0.00 0.00 175.35 175.84 3mgo s ILE 92 N 1.76 5.25 -0.25 5.43 -1.09 -1.26 -1.16 121.20 129.89 3mgo s ILE 92 Ca 0.24 0.14 0.02 0.00 -2.23 0.00 0.00 60.65 58.83 3mgo s ILE 92 Cb -0.15 -3.46 0.05 0.00 -1.58 0.00 0.00 42.46 37.32 3mgo s ILE 92 CO 0.10 0.33 -0.12 -0.69 -1.23 0.00 0.00 174.94 173.33 3mgo s VAL 93 N 1.21 2.25 0.38 2.92 1.01 -0.15 -4.95 120.40 123.06 3mgo s VAL 93 Ca 0.07 -1.45 -0.26 0.00 0.00 0.00 0.00 61.98 60.34 3mgo s VAL 93 Cb -0.14 -2.24 -0.09 0.00 0.00 0.00 0.00 36.38 33.91 3mgo s VAL 93 CO 0.06 0.09 1.16 -0.54 0.00 0.00 0.00 175.10 175.86 3mgo s LYS 94 N 1.16 4.17 -0.07 2.72 1.02 -1.26 -0.56 119.74 126.92 3mgo s LYS 94 Ca -0.06 1.83 -0.30 0.00 0.02 0.00 0.00 55.97 57.46 3mgo s LYS 94 Cb -0.18 -2.76 -0.02 0.00 -0.52 0.00 0.00 37.83 34.34 3mgo s LYS 94 CO -0.06 -0.22 1.10 -0.46 -0.92 0.00 0.00 175.35 174.80 3mgo s TRP 95 N -1.39 3.37 -0.17 3.18 -0.00 0.10 -4.89 118.94 119.14 3mgo s TRP 95 Ca 0.55 1.41 -0.01 0.00 -0.00 0.00 0.00 56.10 58.05 3mgo s TRP 95 Cb -0.31 -3.30 -0.00 0.00 -0.00 0.00 0.00 33.47 29.86 3mgo s TRP 95 CO 0.39 -0.77 -0.12 0.34 -0.00 0.00 0.00 176.95 176.79 3mgo s ASP 96 N 1.27 3.89 0.54 5.86 -1.08 -1.26 -4.76 116.67 121.13 3mgo s ASP 96 Ca 0.53 -0.43 0.27 0.00 -0.52 0.00 0.00 52.55 52.39 3mgo s ASP 96 Cb -0.22 -1.62 1.43 0.00 -1.46 0.00 0.00 42.92 41.05 3mgo s ASP 96 CO 0.21 0.06 1.97 0.03 0.52 0.00 0.00 175.17 177.96 3mgo h ARG 97 N 7.49 0.00 -0.62 4.34 3.08 -1.95 -1.03 114.38 125.69 3mgo h ARG 97 Ca -0.35 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.70 3mgo h ARG 97 Cb 1.18 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.23 3mgo h ARG 97 CO 0.59 0.00 0.00 -0.25 -1.07 0.00 0.00 179.97 179.24 3mgo n ASP 98 N -4.28 3.74 0.00 7.04 10.43 -1.26 -4.78 116.55 127.43 3mgo n ASP 98 Ca 0.11 -2.25 0.00 0.00 2.57 0.00 0.00 54.79 55.21 3mgo n ASP 98 Cb 0.66 -0.48 0.00 0.00 1.84 0.00 0.00 41.12 43.14 3mgo n ASP 98 CO 0.00 0.00 0.00 0.23 -1.07 0.00 0.00 177.20 176.36