#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 2.73 -0.02 2.02 -5.25 -1.26 -5.03 121.20 114.39 3mgo s ILE 1 Ca 0.00 0.73 -0.00 0.00 -0.99 0.00 0.00 60.65 60.38 3mgo s ILE 1 Cb 0.00 -3.46 0.03 0.00 2.95 0.00 0.00 42.46 41.98 3mgo s ILE 1 CO 0.00 0.17 0.04 -1.10 -1.79 0.00 0.00 174.94 172.25 3mgo s GLN 2 N -1.85 -0.04 -0.08 0.37 -0.21 -1.26 -4.55 119.66 112.04 3mgo s GLN 2 Ca 0.50 0.23 0.04 0.00 0.02 0.00 0.00 55.36 56.15 3mgo s GLN 2 Cb -0.39 -0.31 -0.01 0.00 1.00 0.00 0.00 33.01 33.30 3mgo s GLN 2 CO 0.52 -0.20 -0.22 1.03 -2.12 0.00 0.00 175.29 174.29 3mgo s ARG 3 N 1.32 2.82 0.21 2.91 0.52 -0.18 -4.92 118.95 121.62 3mgo s ARG 3 Ca -0.06 -0.85 -0.30 0.00 -0.52 0.00 0.00 55.73 54.00 3mgo s ARG 3 Cb -0.13 -2.29 -0.08 0.00 0.52 0.00 0.00 34.95 32.97 3mgo s ARG 3 CO -0.03 0.32 1.02 -0.08 0.02 0.00 0.00 175.30 176.55 3mgo s THR 4 N 0.02 3.97 0.18 0.02 -1.32 -1.26 -1.58 115.64 115.67 3mgo s THR 4 Ca -0.08 1.83 -0.30 0.00 -1.21 0.00 0.00 61.69 61.92 3mgo s THR 4 Cb -0.15 -4.16 -0.09 0.00 -1.51 0.00 0.00 72.50 66.59 3mgo s THR 4 CO 0.05 0.37 1.32 -2.16 -2.21 0.00 0.00 174.62 172.00 3mgo s PRO 5 N -0.79 4.38 0.40 7.08 0.04 -1.26 -4.39 135.00 140.46 3mgo s PRO 5 Ca 0.45 2.05 -0.23 0.00 0.04 0.00 0.00 61.00 63.32 3mgo s PRO 5 Cb -0.28 -3.20 -0.10 0.00 0.04 0.00 0.00 34.50 30.96 3mgo s PRO 5 CO 0.34 -0.28 0.97 0.15 0.04 0.00 0.00 177.00 178.22 3mgo s LYS 6 N 0.09 4.29 -0.05 4.56 1.02 0.82 -4.87 119.74 125.60 3mgo s LYS 6 Ca 0.58 1.25 0.02 0.00 0.02 0.00 0.00 55.97 57.84 3mgo s LYS 6 Cb -0.36 -2.40 0.02 0.00 -0.52 0.00 0.00 37.83 34.56 3mgo s LYS 6 CO 0.37 0.01 -0.08 0.42 -0.92 0.00 0.00 175.35 175.15 3mgo s ILE 7 N -1.93 0.76 -0.07 2.17 1.01 -1.26 -1.88 121.20 119.99 3mgo s ILE 7 Ca 0.59 -0.28 0.00 0.00 0.00 0.00 0.00 60.65 60.96 3mgo s ILE 7 Cb -0.14 -0.73 0.02 0.00 0.01 0.00 0.00 42.46 41.63 3mgo s ILE 7 CO 0.18 0.27 -0.05 -1.10 0.00 0.00 0.00 174.94 174.24 3mgo s GLN 8 N 0.68 1.08 -0.18 2.79 -0.21 -0.73 -4.99 119.66 118.10 3mgo s GLN 8 Ca -0.11 -0.14 -0.04 0.00 0.02 0.00 0.00 55.36 55.09 3mgo s GLN 8 Cb -0.14 -1.13 -0.02 0.00 1.00 0.00 0.00 33.01 32.72 3mgo s GLN 8 CO 0.01 -0.15 -0.03 0.08 -2.12 0.00 0.00 175.29 173.08 3mgo s VAL 9 N 1.28 3.79 0.17 1.09 1.01 -1.26 -0.81 120.40 125.66 3mgo s VAL 9 Ca -0.05 -0.38 -0.24 0.00 0.00 0.00 0.00 61.98 61.31 3mgo s VAL 9 Cb -0.14 -2.69 0.06 0.00 0.00 0.00 0.00 36.38 33.62 3mgo s VAL 9 CO -0.02 0.46 0.83 -0.72 0.00 0.00 0.00 175.10 175.64 3mgo s TYR 10 N 0.76 -0.24 0.17 5.22 1.13 -0.62 -4.44 117.35 119.33 3mgo s TYR 10 Ca -0.01 -0.07 0.03 0.00 -1.41 0.00 0.00 57.07 55.60 3mgo s TYR 10 Cb -0.14 0.63 -0.03 0.00 -1.10 0.00 0.00 41.96 41.31 3mgo s TYR 10 CO 0.02 -0.91 0.31 -1.54 -2.51 0.00 0.00 175.55 170.92 3mgo s SER 11 N -2.84 6.34 0.15 -0.18 1.04 -1.26 0.56 113.70 117.51 3mgo s SER 11 Ca 0.09 0.18 -0.13 0.00 0.48 0.00 0.00 55.95 56.57 3mgo s SER 11 Cb -0.03 -1.91 0.02 0.00 0.10 0.00 0.00 66.02 64.20 3mgo s SER 11 CO -0.00 0.02 1.63 -0.09 0.98 0.00 0.00 173.24 175.78 3mgo h ARG 12 N 1.99 0.81 -6.15 4.02 2.43 -1.49 -3.45 114.38 112.55 3mgo h ARG 12 Ca -0.49 -0.22 -0.58 0.00 -0.81 0.00 0.00 59.98 57.88 3mgo h ARG 12 Cb 1.20 -0.09 -0.11 0.00 -0.42 0.00 0.00 29.97 30.55 3mgo h ARG 12 CO 0.67 0.82 -0.66 -1.01 -1.51 0.00 0.00 179.97 178.29 3mgo s HIS 13 N -5.17 2.57 0.04 2.20 3.76 -1.26 -5.03 115.29 112.40 3mgo s HIS 13 Ca -0.13 -0.31 -0.35 0.00 -0.15 0.00 0.00 55.06 54.12 3mgo s HIS 13 Cb 0.11 -1.26 -0.14 0.00 1.11 0.00 0.00 32.58 32.41 3mgo s HIS 13 CO 0.80 0.59 1.63 -2.30 -0.85 0.00 0.00 174.74 174.61 3mgo n PRO 14 N -0.87 1.89 -1.76 8.40 -0.02 -1.26 -4.85 135.00 136.54 3mgo n PRO 14 Ca -0.05 0.69 -0.42 0.00 -2.02 0.00 0.00 63.50 61.69 3mgo n PRO 14 Cb 0.60 -2.45 -0.03 0.00 -0.02 0.00 0.00 33.50 31.61 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 1.92 3.81 -0.08 3.55 0.00 -1.26 -5.00 121.76 124.71 3mgo s ALA 15 Ca 0.85 1.46 -0.01 0.00 0.00 0.00 0.00 51.96 54.26 3mgo s ALA 15 Cb -0.77 -3.73 0.03 0.00 0.00 0.00 0.00 23.12 18.65 3mgo s ALA 15 CO 0.46 -1.10 -0.03 -1.21 0.00 0.00 0.00 175.76 173.89 3mgo s GLU 16 N 2.17 0.86 0.19 0.00 2.02 -1.26 -5.12 118.70 117.57 3mgo s GLU 16 Ca 0.78 -0.02 -0.33 0.00 0.02 0.00 0.00 54.97 55.42 3mgo s GLU 16 Cb -0.46 -1.09 -0.14 0.00 0.10 0.00 0.00 34.13 32.54 3mgo s GLU 16 CO 0.34 -0.25 1.45 0.09 0.02 0.00 0.00 175.26 176.91 3mgo n ASN 17 N 4.88 2.67 0.00 -0.19 3.02 -1.26 -1.72 115.26 122.66 3mgo n ASN 17 Ca -0.12 1.12 0.00 0.00 -0.03 0.00 0.00 54.58 55.55 3mgo n ASN 17 Cb 0.50 -1.39 0.00 0.00 -0.61 0.00 0.00 39.78 38.28 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 2.64 1.34 3.41 7.41 0.00 -0.59 -5.00 105.19 114.40 3mgo n GLY 18 Ca 0.14 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.27 3.51 0.48 1.61 1.02 -0.70 -5.00 119.74 120.39 3mgo s LYS 19 Ca 0.00 -0.60 -0.23 0.00 0.02 0.00 0.00 55.97 55.16 3mgo s LYS 19 Cb 0.00 -2.86 -0.08 0.00 -0.52 0.00 0.00 37.83 34.37 3mgo s LYS 19 CO 0.00 0.12 1.22 -1.13 -0.92 0.00 0.00 175.35 174.64 3mgo n SER 20 N 3.86 2.17 -2.89 2.83 3.41 -1.26 -4.27 113.62 117.47 3mgo n SER 20 Ca -0.18 1.02 -0.09 0.00 -0.26 0.00 0.00 58.87 59.36 3mgo n SER 20 Cb 0.52 -1.49 0.02 0.00 -0.26 0.00 0.00 64.21 63.01 3mgo n SER 20 CO 0.00 0.00 0.00 0.21 -0.16 0.00 0.00 175.04 175.09 3mgo s ASN 21 N -0.75 0.10 -0.08 4.04 3.84 0.10 -4.98 114.94 117.20 3mgo s ASN 21 Ca 0.66 -1.21 0.04 0.00 0.21 0.00 0.00 52.86 52.56 3mgo s ASN 21 Cb -0.48 0.85 -0.01 0.00 -0.55 0.00 0.00 41.25 41.06 3mgo s ASN 21 CO 0.54 -1.69 -0.22 -0.36 -2.79 0.00 0.00 177.10 172.59 3mgo s PHE 22 N -2.26 2.56 -0.28 0.43 0.40 -1.26 -0.46 117.98 117.12 3mgo s PHE 22 Ca 0.17 -0.75 -0.16 0.00 -0.60 0.00 0.00 56.93 55.59 3mgo s PHE 22 Cb -0.05 -1.68 -0.03 0.00 0.51 0.00 0.00 43.02 41.78 3mgo s PHE 22 CO 0.12 -0.24 0.42 -1.17 0.70 0.00 0.00 175.22 175.06 3mgo s LEU 23 N 0.01 4.09 -0.03 -0.37 2.96 0.29 -1.07 118.68 124.55 3mgo s LEU 23 Ca -0.08 0.30 0.01 0.00 -0.22 0.00 0.00 54.13 54.13 3mgo s LEU 23 Cb -0.15 -2.50 -0.03 0.00 0.50 0.00 0.00 46.19 44.01 3mgo s LEU 23 CO 0.05 -0.25 -0.01 0.20 -1.32 0.00 0.00 176.35 175.02 3mgo s ASN 24 N 1.63 5.04 -0.22 3.68 0.01 0.19 -1.95 114.94 123.32 3mgo s ASN 24 Ca 0.17 0.02 -0.00 0.00 -0.71 0.00 0.00 52.86 52.33 3mgo s ASN 24 Cb -0.16 -1.33 0.06 0.00 0.41 0.00 0.00 41.25 40.24 3mgo s ASN 24 CO 0.10 0.32 -0.03 0.00 -1.51 0.00 0.00 177.10 175.98 3mgo s TYR 26 N 1.53 3.23 -0.16 0.00 5.04 0.00 -1.20 117.35 125.80 3mgo s TYR 26 Ca -0.04 -0.22 -0.05 0.00 -2.44 0.00 0.00 57.07 54.32 3mgo s TYR 26 Cb -0.18 -2.50 -0.03 0.00 0.35 0.00 0.00 41.96 39.60 3mgo s TYR 26 CO -0.07 -0.38 -0.01 0.14 -1.34 0.00 0.00 175.55 173.90 3mgo s VAL 27 N 1.74 4.19 0.15 3.14 -7.23 -0.59 -1.78 120.40 120.02 3mgo s VAL 27 Ca 0.06 -0.26 -0.07 0.00 -1.81 0.00 0.00 61.98 59.91 3mgo s VAL 27 Cb -0.17 -2.84 -0.01 0.00 0.56 0.00 0.00 36.38 33.91 3mgo s VAL 27 CO 0.11 0.49 0.22 -0.94 -0.31 0.00 0.00 175.10 174.67 3mgo s SER 28 N 0.26 0.11 -1.54 4.85 1.04 -0.79 -0.41 113.70 117.22 3mgo s SER 28 Ca -0.01 -0.92 0.00 0.00 0.48 0.00 0.00 55.95 55.50 3mgo s SER 28 Cb -0.13 0.39 0.00 0.00 0.10 0.00 0.00 66.02 66.38 3mgo s SER 28 CO 0.02 -0.84 0.00 0.61 0.98 0.00 0.00 173.24 174.01 3mgo n GLY 29 N -0.17 0.88 3.84 7.32 0.00 -0.15 -0.13 105.19 116.79 3mgo n GLY 29 Ca -0.08 -0.26 -0.22 0.00 0.00 0.00 0.00 46.02 45.47 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 -2.66 3.11 -0.28 1.61 -0.71 -1.18 -4.35 117.98 113.52 3mgo s PHE 30 Ca 0.00 -0.14 -0.21 0.00 -1.04 0.00 0.00 56.93 55.54 3mgo s PHE 30 Cb 0.00 -1.49 0.12 0.00 -1.21 0.00 0.00 43.02 40.44 3mgo s PHE 30 CO 0.00 0.45 0.93 -1.58 -1.34 0.00 0.00 175.22 173.68 3mgo s HIS 31 N -2.15 -0.62 0.00 3.49 2.46 -0.61 -1.43 115.29 116.43 3mgo s HIS 31 Ca 0.34 1.37 0.00 0.00 0.47 0.00 0.00 55.06 57.25 3mgo s HIS 31 Cb -0.08 0.38 0.00 0.00 -0.13 0.00 0.00 32.58 32.75 3mgo s HIS 31 CO 0.26 -0.30 0.00 -0.35 -2.47 0.00 0.00 174.74 171.88 3mgo n PRO 32 N 2.97 -0.05 0.09 2.88 -0.04 -1.26 -1.02 135.00 138.57 3mgo n PRO 32 Ca -0.15 0.00 -0.04 0.00 -0.04 0.00 0.00 63.50 63.26 3mgo n PRO 32 Cb 0.57 0.00 -0.05 0.00 -0.04 0.00 0.00 33.50 33.97 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 -0.40 0.00 -1.89 3.54 4.64 -1.99 -3.45 113.55 113.99 3mgo h SER 33 Ca 0.00 0.00 -0.62 0.00 -0.47 0.00 0.00 61.79 60.70 3mgo h SER 33 Cb 0.00 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 62.10 3mgo h SER 33 CO 0.00 0.85 1.20 0.47 -0.87 0.00 0.00 176.83 178.48 3mgo n ASP 34 N -3.37 3.26 -3.66 4.97 9.92 -1.26 -4.93 116.55 121.48 3mgo n ASP 34 Ca 0.00 0.79 -0.15 0.00 -0.53 0.00 0.00 54.79 54.90 3mgo n ASP 34 Cb 0.86 -1.38 -0.08 0.00 -0.64 0.00 0.00 41.12 39.88 3mgo n ASP 34 CO 0.00 0.00 0.00 -0.51 0.13 0.00 0.00 177.20 176.82 3mgo s ILE 35 N 5.14 0.03 -0.24 0.53 2.07 -1.26 -4.63 121.20 122.84 3mgo s ILE 35 Ca 0.96 -0.22 0.00 0.00 -1.41 0.00 0.00 60.65 59.98 3mgo s ILE 35 Cb -0.66 -0.77 0.03 0.00 0.13 0.00 0.00 42.46 41.19 3mgo s ILE 35 CO 0.49 -0.12 -0.10 -1.61 -1.91 0.00 0.00 174.94 171.69 3mgo s GLU 36 N -1.00 2.72 -0.13 3.50 2.02 -0.34 -4.98 118.70 120.49 3mgo s GLU 36 Ca -0.10 -1.04 0.02 0.00 0.02 0.00 0.00 54.97 53.87 3mgo s GLU 36 Cb -0.03 -2.88 0.01 0.00 0.10 0.00 0.00 34.13 31.33 3mgo s GLU 36 CO 0.06 -0.40 -0.21 0.08 0.02 0.00 0.00 175.26 174.81 3mgo s VAL 37 N 1.26 1.93 0.04 2.63 1.01 -1.26 -0.14 120.40 125.86 3mgo s VAL 37 Ca -0.01 -0.90 0.07 0.00 0.00 0.00 0.00 61.98 61.14 3mgo s VAL 37 Cb -0.17 -1.71 -0.02 0.00 0.00 0.00 0.00 36.38 34.48 3mgo s VAL 37 CO -0.06 0.52 -0.21 -1.81 0.00 0.00 0.00 175.10 173.55 3mgo s ASP 38 N 0.82 2.45 -0.15 3.32 1.01 0.68 -4.98 116.67 119.82 3mgo s ASP 38 Ca -0.08 -0.50 -0.10 0.00 0.71 0.00 0.00 52.55 52.58 3mgo s ASP 38 Cb -0.16 -0.21 -0.05 0.00 1.01 0.00 0.00 42.92 43.52 3mgo s ASP 38 CO -0.01 0.17 0.18 -0.76 0.21 0.00 0.00 175.17 174.95 3mgo s LEU 39 N -1.10 4.29 -0.09 1.23 1.02 -1.26 -0.38 118.68 122.39 3mgo s LEU 39 Ca 0.07 0.40 0.03 0.00 0.02 0.00 0.00 54.13 54.66 3mgo s LEU 39 Cb -0.09 -2.16 -0.01 0.00 0.02 0.00 0.00 46.19 43.96 3mgo s LEU 39 CO 0.01 0.26 -0.20 -0.76 0.02 0.00 0.00 176.35 175.68 3mgo s LEU 40 N -0.19 2.36 -0.29 1.79 1.43 0.10 0.17 118.68 124.05 3mgo s LEU 40 Ca 0.13 -0.43 -0.02 0.00 -1.03 0.00 0.00 54.13 52.77 3mgo s LEU 40 Cb -0.12 -1.48 0.04 0.00 0.03 0.00 0.00 46.19 44.66 3mgo s LEU 40 CO 0.02 0.21 -0.01 -0.75 0.23 0.00 0.00 176.35 176.05 3mgo s LYS 41 N 0.09 2.59 -1.51 1.70 2.20 0.14 -1.69 119.74 123.26 3mgo s LYS 41 Ca -0.09 -1.16 -0.11 0.00 -0.36 0.00 0.00 55.97 54.26 3mgo s LYS 41 Cb -0.15 -3.16 0.07 0.00 -1.51 0.00 0.00 37.83 33.08 3mgo s LYS 41 CO 0.06 -0.55 0.83 0.09 -0.36 0.00 0.00 175.35 175.42 3mgo n ASN 42 N 4.66 -3.35 0.00 1.43 3.02 0.36 -1.87 115.26 119.51 3mgo n ASN 42 Ca -0.14 -0.85 0.00 0.00 -0.03 0.00 0.00 54.58 53.56 3mgo n ASN 42 Cb 0.45 -3.62 0.00 0.00 -0.61 0.00 0.00 39.78 35.99 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 -1.66 2.73 3.81 7.41 0.00 -1.26 -5.02 105.19 111.20 3mgo n GLY 43 Ca -0.06 -0.12 -0.36 0.00 0.00 0.00 0.00 46.02 45.49 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 0.00 4.29 0.23 1.61 2.02 -0.78 -4.95 118.70 121.12 3mgo s GLU 44 Ca 0.00 0.96 -0.30 0.00 0.02 0.00 0.00 54.97 55.65 3mgo s GLU 44 Cb 0.00 -2.77 -0.09 0.00 0.10 0.00 0.00 34.13 31.38 3mgo s GLU 44 CO 0.00 0.32 1.02 -0.98 0.02 0.00 0.00 175.26 175.64 3mgo s ARG 45 N -2.19 4.72 -0.12 1.61 1.70 -1.26 0.26 118.95 123.68 3mgo s ARG 45 Ca 0.47 1.64 -0.23 0.00 -0.47 0.00 0.00 55.73 57.14 3mgo s ARG 45 Cb -0.16 -3.26 -0.03 0.00 -0.57 0.00 0.00 34.95 30.94 3mgo s ARG 45 CO 0.21 0.31 0.69 0.42 -1.08 0.00 0.00 175.30 175.85 3mgo s ILE 46 N -0.91 5.02 -0.04 4.99 1.01 0.13 -4.86 121.20 126.54 3mgo s ILE 46 Ca 0.44 1.38 -0.22 0.00 0.00 0.00 0.00 60.65 62.26 3mgo s ILE 46 Cb -0.28 -4.02 -0.29 0.00 0.01 0.00 0.00 42.46 37.87 3mgo s ILE 46 CO 0.35 0.18 0.94 -0.33 0.00 0.00 0.00 174.94 176.09 3mgo h GLU 47 N 7.05 0.31 -3.39 2.79 5.08 -1.95 -3.38 114.58 121.09 3mgo h GLU 47 Ca -0.36 -0.47 -0.65 0.00 -1.00 0.00 0.00 59.36 56.88 3mgo h GLU 47 Cb 1.17 0.17 0.01 0.00 0.50 0.00 0.00 28.75 30.60 3mgo h GLU 47 CO 0.77 1.20 3.46 1.17 -1.00 0.00 0.00 179.01 184.61 3mgo n LYS 48 N -4.17 3.19 -4.76 2.33 3.00 -1.26 -4.89 118.16 111.60 3mgo n LYS 48 Ca -0.13 -2.20 -0.33 0.00 -0.00 0.00 0.00 58.31 55.65 3mgo n LYS 48 Cb 0.77 -2.90 -0.13 0.00 0.00 0.00 0.00 35.03 32.77 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 2.72 3.23 0.33 3.15 1.01 -1.26 -4.68 120.40 124.90 3mgo s VAL 49 Ca 0.60 -0.63 0.09 0.00 0.00 0.00 0.00 61.98 62.04 3mgo s VAL 49 Cb 0.16 -2.32 -0.05 0.00 0.00 0.00 0.00 36.38 34.16 3mgo s VAL 49 CO -0.06 0.56 0.02 -1.61 0.00 0.00 0.00 175.10 174.01 3mgo s GLU 50 N -0.22 2.12 0.04 2.72 2.02 -0.70 -4.98 118.70 119.70 3mgo s GLU 50 Ca 0.01 -1.68 -0.02 0.00 0.02 0.00 0.00 54.97 53.31 3mgo s GLU 50 Cb -0.13 -1.98 -0.03 0.00 0.10 0.00 0.00 34.13 32.09 3mgo s GLU 50 CO 0.03 0.17 -0.00 -3.38 0.02 0.00 0.00 175.26 172.10 3mgo s HIS 51 N -2.48 0.34 0.99 1.61 -3.43 -1.26 -0.89 115.29 110.18 3mgo s HIS 51 Ca 0.34 -0.73 -0.13 0.00 -0.80 0.00 0.00 55.06 53.74 3mgo s HIS 51 Cb -0.02 -0.25 0.18 0.00 -1.43 0.00 0.00 32.58 31.06 3mgo s HIS 51 CO 0.20 -0.30 1.12 -1.54 -2.00 0.00 0.00 174.74 172.21 3mgo s SER 52 N -2.17 2.77 0.19 7.38 1.04 0.04 -4.96 113.70 117.99 3mgo s SER 52 Ca -0.05 0.98 -0.30 0.00 0.48 0.00 0.00 55.95 57.07 3mgo s SER 52 Cb -0.01 -1.54 -0.08 0.00 0.10 0.00 0.00 66.02 64.49 3mgo s SER 52 CO -0.05 -3.02 1.12 -1.81 0.98 0.00 0.00 173.24 170.46 3mgo s ASP 53 N -3.80 7.23 -0.04 7.02 1.01 -1.26 -4.71 116.67 122.12 3mgo s ASP 53 Ca 0.66 2.15 -0.35 0.00 0.71 0.00 0.00 52.55 55.72 3mgo s ASP 53 Cb -0.16 -2.61 -0.13 0.00 1.01 0.00 0.00 42.92 41.04 3mgo s ASP 53 CO 0.55 -0.24 1.79 -0.11 0.21 0.00 0.00 175.17 177.37 3mgo n LEU 54 N 2.22 3.26 -4.24 1.23 7.94 -1.26 -4.93 117.00 121.21 3mgo n LEU 54 Ca 0.02 1.01 -0.17 0.00 -1.11 0.00 0.00 56.01 55.77 3mgo n LEU 54 Cb 0.46 -1.37 -0.08 0.00 0.53 0.00 0.00 43.42 42.96 3mgo n LEU 54 CO 0.54 -0.16 -0.14 -0.55 -1.11 0.00 0.00 177.39 175.98 3mgo s SER 55 N 3.20 1.15 0.16 1.96 0.15 -1.24 -5.06 113.70 114.02 3mgo s SER 55 Ca 0.90 -1.62 -0.09 0.00 0.70 0.00 0.00 55.95 55.83 3mgo s SER 55 Cb -0.72 0.51 -0.01 0.00 -1.71 0.00 0.00 66.02 64.09 3mgo s SER 55 CO 0.49 -1.01 0.27 0.72 1.20 0.00 0.00 173.24 174.91 3mgo s PHE 56 N -3.66 0.38 0.31 3.44 -0.12 -1.26 -1.60 117.98 115.47 3mgo s PHE 56 Ca 0.40 -0.75 -0.01 0.00 -0.05 0.00 0.00 56.93 56.52 3mgo s PHE 56 Cb 0.04 -0.06 0.06 0.00 -0.63 0.00 0.00 43.02 42.43 3mgo s PHE 56 CO 0.22 -0.70 0.43 0.43 -0.05 0.00 0.00 175.22 175.55 3mgo n SER 57 N -0.20 0.51 -0.27 1.98 7.64 0.40 -4.92 113.62 118.76 3mgo n SER 57 Ca -0.08 -1.44 0.04 0.00 1.01 0.00 0.00 58.87 58.39 3mgo n SER 57 Cb 0.63 -0.28 0.26 0.00 -1.01 0.00 0.00 64.21 63.81 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 0.95 -0.36 1.43 3.64 -2.03 -1.65 116.57 118.56 3mgo h LYS 58 Ca -0.14 -0.06 0.00 0.00 -1.27 0.00 0.00 60.65 59.18 3mgo h LYS 58 Cb 0.50 -0.22 0.00 0.00 -0.41 0.00 0.00 32.23 32.11 3mgo h LYS 58 CO 0.14 0.63 0.00 -0.40 -2.27 0.00 0.00 179.45 177.56 3mgo n ASP 59 N -4.47 1.46 0.00 4.20 5.75 -1.26 -4.88 116.55 117.35 3mgo n ASP 59 Ca 0.12 -2.06 0.00 0.00 -0.01 0.00 0.00 54.79 52.84 3mgo n ASP 59 Cb 0.17 -0.24 0.00 0.00 -1.03 0.00 0.00 41.12 40.03 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 0.17 0.00 -2.51 2.11 7.02 -0.62 -5.01 117.44 118.60 3mgo n TRP 60 Ca 0.08 0.00 -0.39 0.00 -1.02 0.00 0.00 57.50 56.17 3mgo n TRP 60 Cb 0.26 0.00 -0.04 0.00 -2.42 0.00 0.00 31.31 29.11 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 -3.61 7.13 0.56 -0.99 1.04 -1.26 -4.67 113.70 111.89 3mgo s SER 61 Ca 0.00 2.18 -0.06 0.00 0.48 0.00 0.00 55.95 58.54 3mgo s SER 61 Cb 0.00 -2.61 -0.01 0.00 0.10 0.00 0.00 66.02 63.49 3mgo s SER 61 CO 0.00 -0.24 0.88 -0.36 0.98 0.00 0.00 173.24 174.51 3mgo s PHE 62 N -1.32 3.42 -0.06 5.02 0.08 -0.52 -0.45 117.98 124.15 3mgo s PHE 62 Ca 0.48 0.80 -0.09 0.00 0.12 0.00 0.00 56.93 58.25 3mgo s PHE 62 Cb -0.29 -2.59 0.02 0.00 -0.57 0.00 0.00 43.02 39.60 3mgo s PHE 62 CO 0.36 -0.62 0.22 1.52 -0.10 0.00 0.00 175.22 176.60 3mgo s TYR 63 N -2.94 -0.18 0.02 0.36 -0.85 -0.63 -0.97 117.35 112.15 3mgo s TYR 63 Ca 0.52 0.42 0.01 0.00 -0.52 0.00 0.00 57.07 57.50 3mgo s TYR 63 Cb -0.11 0.06 -0.01 0.00 0.38 0.00 0.00 41.96 42.28 3mgo s TYR 63 CO 0.46 -0.18 -0.04 -0.51 -1.52 0.00 0.00 175.55 173.76 3mgo s LEU 64 N -0.35 2.15 -0.28 -3.49 1.43 0.46 -3.66 118.68 114.93 3mgo s LEU 64 Ca -0.05 -0.33 -0.04 0.00 -1.03 0.00 0.00 54.13 52.69 3mgo s LEU 64 Cb -0.03 -0.09 0.02 0.00 0.03 0.00 0.00 46.19 46.13 3mgo s LEU 64 CO 0.01 -0.13 0.01 -0.22 0.23 0.00 0.00 176.35 176.26 3mgo s LEU 65 N -0.91 3.63 -0.16 1.79 2.96 -1.26 -1.54 118.68 123.19 3mgo s LEU 65 Ca -0.07 -0.88 -0.12 0.00 -0.22 0.00 0.00 54.13 52.84 3mgo s LEU 65 Cb -0.06 -1.77 -0.05 0.00 0.50 0.00 0.00 46.19 44.81 3mgo s LEU 65 CO -0.00 -0.19 0.23 -0.31 -1.32 0.00 0.00 176.35 174.76 3mgo s TYR 66 N 1.39 3.48 0.07 5.38 1.51 -0.34 -0.78 117.35 128.05 3mgo s TYR 66 Ca 0.00 0.52 -0.07 0.00 -1.01 0.00 0.00 57.07 56.52 3mgo s TYR 66 Cb -0.17 -2.23 -0.01 0.00 -0.11 0.00 0.00 41.96 39.43 3mgo s TYR 66 CO -0.01 0.34 0.13 1.52 -1.11 0.00 0.00 175.55 176.42 3mgo s TYR 67 N 0.17 0.23 -0.07 2.71 1.13 -0.07 0.39 117.35 121.84 3mgo s TYR 67 Ca 0.14 -0.65 -0.24 0.00 -1.41 0.00 0.00 57.07 54.91 3mgo s TYR 67 Cb -0.12 -0.14 0.05 0.00 -1.10 0.00 0.00 41.96 40.65 3mgo s TYR 67 CO 0.02 -0.48 0.55 -0.08 -2.51 0.00 0.00 175.55 173.05 3mgo s THR 68 N -3.63 0.02 0.13 -3.49 -1.32 -0.82 -1.71 115.64 104.81 3mgo s THR 68 Ca 0.03 -0.14 -0.30 0.00 -1.21 0.00 0.00 61.69 60.07 3mgo s THR 68 Cb 0.04 -0.84 -0.07 0.00 -1.51 0.00 0.00 72.50 70.12 3mgo s THR 68 CO -0.10 -0.08 1.10 -0.70 -2.21 0.00 0.00 174.62 172.64 3mgo s GLU 69 N -0.94 4.56 0.19 7.08 2.12 -1.26 -0.55 118.70 129.90 3mgo s GLU 69 Ca -0.10 1.68 -0.18 0.00 0.36 0.00 0.00 54.97 56.73 3mgo s GLU 69 Cb -0.02 -3.32 0.03 0.00 0.26 0.00 0.00 34.13 31.08 3mgo s GLU 69 CO 0.06 -0.00 0.53 -0.59 -0.54 0.00 0.00 175.26 174.72 3mgo s PHE 70 N 0.19 -0.17 -0.24 5.30 -0.71 0.40 -4.89 117.98 117.86 3mgo s PHE 70 Ca 0.52 -0.16 0.01 0.00 -1.04 0.00 0.00 56.93 56.26 3mgo s PHE 70 Cb -0.28 0.41 0.06 0.00 -1.21 0.00 0.00 43.02 42.00 3mgo s PHE 70 CO 0.33 -0.90 -0.05 0.99 -1.34 0.00 0.00 175.22 174.24 3mgo s THR 71 N -3.86 1.63 0.58 -4.49 2.01 -1.26 0.01 115.64 110.27 3mgo s THR 71 Ca 0.08 -1.32 -0.19 0.00 0.31 0.00 0.00 61.69 60.57 3mgo s THR 71 Cb -0.01 -1.89 -0.04 0.00 0.01 0.00 0.00 72.50 70.57 3mgo s THR 71 CO -0.04 -0.12 1.22 -2.84 -0.69 0.00 0.00 174.62 172.15 3mgo s PRO 72 N 1.34 3.01 0.34 4.92 0.02 -1.26 -4.78 135.00 138.59 3mgo s PRO 72 Ca -0.05 1.86 0.05 0.00 0.02 0.00 0.00 61.00 62.88 3mgo s PRO 72 Cb -0.19 -1.98 -0.03 0.00 0.02 0.00 0.00 34.50 32.32 3mgo s PRO 72 CO -0.06 -1.18 0.20 0.95 -0.33 0.00 0.00 177.00 176.57 3mgo s THR 73 N -1.56 0.26 0.19 0.99 -4.23 -1.26 -1.55 115.64 108.48 3mgo s THR 73 Ca 0.77 -2.00 -0.07 0.00 -1.18 0.00 0.00 61.69 59.20 3mgo s THR 73 Cb -0.31 -2.45 0.03 0.00 1.34 0.00 0.00 72.50 71.11 3mgo s THR 73 CO 0.34 0.00 1.61 -0.33 -0.54 0.00 0.00 174.62 175.70 3mgo h GLU 74 N 2.07 0.92 0.00 3.99 5.08 -1.99 -3.34 114.58 121.32 3mgo h GLU 74 Ca -0.31 -0.36 -0.05 0.00 -1.00 0.00 0.00 59.36 57.65 3mgo h GLU 74 Cb 1.25 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 30.44 3mgo h GLU 74 CO 0.47 1.02 -1.72 0.36 -1.00 0.00 0.00 179.01 178.13 3mgo n LYS 75 N -4.13 0.64 -2.41 2.33 0.00 -1.26 -4.93 118.16 108.41 3mgo n LYS 75 Ca 0.01 -0.06 -0.42 0.00 -0.00 0.00 0.00 58.31 57.84 3mgo n LYS 75 Cb 0.42 -1.63 -0.03 0.00 -0.00 0.00 0.00 35.03 33.80 3mgo n LYS 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.40 176.89 3mgo s ASP 76 N -4.94 7.03 -0.05 -5.58 1.01 -1.25 -5.03 116.67 107.86 3mgo s ASP 76 Ca -0.06 1.93 -0.06 0.00 0.71 0.00 0.00 52.55 55.07 3mgo s ASP 76 Cb 0.12 -2.56 -0.04 0.00 1.01 0.00 0.00 42.92 41.44 3mgo s ASP 76 CO 0.86 -0.57 0.20 -1.61 0.21 0.00 0.00 175.17 174.26 3mgo s GLU 77 N 1.89 3.49 0.07 8.23 0.41 -1.26 -4.75 118.70 126.78 3mgo s GLU 77 Ca 0.58 -0.16 0.04 0.00 -0.41 0.00 0.00 54.97 55.03 3mgo s GLU 77 Cb -0.27 -3.13 -0.03 0.00 -1.78 0.00 0.00 34.13 28.91 3mgo s GLU 77 CO 0.25 0.71 -0.12 0.71 -0.49 0.00 0.00 175.26 176.32 3mgo s TYR 78 N -1.19 1.07 0.14 1.61 1.51 -1.26 -0.49 117.35 118.75 3mgo s TYR 78 Ca 0.22 -0.51 -0.21 0.00 -1.01 0.00 0.00 57.07 55.56 3mgo s TYR 78 Cb -0.13 -0.60 0.06 0.00 -0.11 0.00 0.00 41.96 41.18 3mgo s TYR 78 CO 0.12 0.02 0.55 0.00 -1.11 0.00 0.00 175.55 175.13 3mgo s ALA 79 N -1.57 -1.41 -0.16 3.71 0.00 -0.68 0.29 121.76 121.93 3mgo s ALA 79 Ca -0.02 0.36 -0.02 0.00 0.00 0.00 0.00 51.96 52.28 3mgo s ALA 79 Cb -0.08 0.81 -0.02 0.00 0.00 0.00 0.00 23.12 23.83 3mgo s ALA 79 CO 0.01 -0.72 -0.09 0.00 0.00 0.00 0.00 175.76 174.96 3mgo s ARG 81 N 0.63 3.54 -0.06 0.00 3.52 0.49 -0.99 118.95 126.08 3mgo s ARG 81 Ca -0.05 -0.55 0.06 0.00 -0.13 0.00 0.00 55.73 55.06 3mgo s ARG 81 Cb -0.15 -3.29 -0.01 0.00 -1.56 0.00 0.00 34.95 29.94 3mgo s ARG 81 CO 0.03 -0.23 -0.24 0.08 -0.81 0.00 0.00 175.30 174.13 3mgo s VAL 82 N 1.58 1.97 -0.02 7.11 1.01 -0.26 -0.23 120.40 131.58 3mgo s VAL 82 Ca 0.06 -1.01 0.06 0.00 0.00 0.00 0.00 61.98 61.09 3mgo s VAL 82 Cb -0.15 -1.68 -0.01 0.00 0.00 0.00 0.00 36.38 34.53 3mgo s VAL 82 CO 0.03 0.55 -0.20 0.21 0.00 0.00 0.00 175.10 175.69 3mgo s ASN 83 N -0.04 2.34 0.05 3.32 2.47 0.80 -0.42 114.94 123.44 3mgo s ASN 83 Ca -0.06 -0.36 -0.23 0.00 0.42 0.00 0.00 52.86 52.62 3mgo s ASN 83 Cb -0.14 -0.30 0.06 0.00 -1.45 0.00 0.00 41.25 39.41 3mgo s ASN 83 CO 0.04 0.24 0.54 -2.28 -3.72 0.00 0.00 177.10 171.93 3mgo s HIS 84 N -0.42 -0.46 0.55 0.43 5.65 -1.26 -1.20 115.29 118.58 3mgo s HIS 84 Ca 0.07 0.52 0.26 0.00 0.25 0.00 0.00 55.06 56.15 3mgo s HIS 84 Cb -0.08 0.37 1.46 0.00 -1.18 0.00 0.00 32.58 33.15 3mgo s HIS 84 CO -0.00 -0.66 2.02 -0.24 -0.65 0.00 0.00 174.74 175.21 3mgo h VAL 85 N 2.73 0.65 -0.00 0.89 3.04 -1.94 0.18 116.25 121.80 3mgo h VAL 85 Ca -0.31 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.38 3mgo h VAL 85 Cb 1.21 0.77 0.00 0.00 -2.01 0.00 0.00 31.29 31.27 3mgo h VAL 85 CO 0.41 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.32 3mgo n THR 86 N -4.18 0.01 -4.28 3.17 -2.24 -1.26 -4.76 114.28 100.74 3mgo n THR 86 Ca 0.06 -0.02 -0.34 0.00 -2.27 0.00 0.00 64.05 61.48 3mgo n THR 86 Cb 0.50 -0.36 -0.14 0.00 -2.10 0.00 0.00 70.33 68.22 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 -1.87 2.80 0.56 3.22 1.43 0.65 -4.95 118.68 120.52 3mgo s LEU 87 Ca 0.41 -0.36 0.31 0.00 -1.03 0.00 0.00 54.13 53.46 3mgo s LEU 87 Cb 0.19 -1.68 1.65 0.00 0.03 0.00 0.00 46.19 46.39 3mgo s LEU 87 CO 0.32 0.07 2.14 0.77 0.23 0.00 0.00 176.35 179.88 3mgo h SER 88 N 7.46 0.00 -4.90 2.29 4.64 -1.85 -3.44 113.55 117.75 3mgo h SER 88 Ca -0.35 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 60.96 3mgo h SER 88 Cb 1.18 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 63.12 3mgo h SER 88 CO 0.59 0.07 0.26 0.00 -0.87 0.00 0.00 176.83 176.88 3mgo s GLN 89 N -4.20 1.10 0.13 4.77 -2.07 -1.26 -5.13 119.66 113.00 3mgo s GLN 89 Ca -0.03 -0.17 -0.35 0.00 -1.82 0.00 0.00 55.36 52.99 3mgo s GLN 89 Cb 0.13 0.51 -0.15 0.00 -1.09 0.00 0.00 33.01 32.42 3mgo s GLN 89 CO 0.55 -0.43 1.51 -2.30 -1.32 0.00 0.00 175.29 173.29 3mgo n PRO 90 N 0.13 1.82 -3.33 9.60 -0.02 -1.26 -4.93 135.00 137.01 3mgo n PRO 90 Ca -0.16 0.66 -0.38 0.00 -2.02 0.00 0.00 63.50 61.59 3mgo n PRO 90 Cb 0.62 -2.39 -0.07 0.00 -0.02 0.00 0.00 33.50 31.64 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 0.86 4.27 -0.21 -0.52 2.20 0.43 -4.87 119.74 121.90 3mgo s LYS 91 Ca 0.81 0.36 -0.08 0.00 -0.36 0.00 0.00 55.97 56.70 3mgo s LYS 91 Cb -0.77 -3.49 -0.04 0.00 -1.51 0.00 0.00 37.83 32.02 3mgo s LYS 91 CO 0.41 0.05 0.08 0.42 -0.36 0.00 0.00 175.35 175.96 3mgo s ILE 92 N 0.99 4.75 -0.22 5.43 -1.09 -1.26 -1.10 121.20 128.70 3mgo s ILE 92 Ca 0.23 -0.04 0.01 0.00 -2.23 0.00 0.00 60.65 58.63 3mgo s ILE 92 Cb -0.15 -3.17 0.05 0.00 -1.58 0.00 0.00 42.46 37.61 3mgo s ILE 92 CO 0.09 0.40 -0.10 -0.69 -1.23 0.00 0.00 174.94 173.41 3mgo s VAL 93 N 0.84 1.79 0.50 2.92 1.01 -0.16 -4.96 120.40 122.34 3mgo s VAL 93 Ca 0.04 -1.22 -0.21 0.00 0.00 0.00 0.00 61.98 60.59 3mgo s VAL 93 Cb -0.13 -1.90 -0.06 0.00 0.00 0.00 0.00 36.38 34.29 3mgo s VAL 93 CO 0.02 0.08 1.18 -0.54 0.00 0.00 0.00 175.10 175.84 3mgo s LYS 94 N 1.31 3.51 -0.01 2.72 1.02 -1.26 -0.61 119.74 126.42 3mgo s LYS 94 Ca -0.04 1.78 -0.30 0.00 0.02 0.00 0.00 55.97 57.43 3mgo s LYS 94 Cb -0.18 -2.24 -0.03 0.00 -0.52 0.00 0.00 37.83 34.86 3mgo s LYS 94 CO -0.07 -0.76 1.03 -0.46 -0.92 0.00 0.00 175.35 174.16 3mgo s TRP 95 N -1.58 3.58 -0.16 3.18 -0.00 0.15 -4.82 118.94 119.28 3mgo s TRP 95 Ca 0.68 1.60 0.01 0.00 -0.00 0.00 0.00 56.10 58.40 3mgo s TRP 95 Cb -0.29 -3.19 0.02 0.00 -0.00 0.00 0.00 33.47 30.01 3mgo s TRP 95 CO 0.34 -0.29 -0.18 0.34 -0.00 0.00 0.00 176.95 177.16 3mgo s ASP 96 N 1.06 2.93 0.27 5.86 -1.08 -1.26 -4.75 116.67 119.70 3mgo s ASP 96 Ca 0.52 -0.57 0.01 0.00 -0.52 0.00 0.00 52.55 51.99 3mgo s ASP 96 Cb -0.22 -1.35 0.58 0.00 -1.46 0.00 0.00 42.92 40.48 3mgo s ASP 96 CO 0.26 0.00 1.77 0.03 0.52 0.00 0.00 175.17 177.75 3mgo h ARG 97 N 7.79 0.67 -0.41 4.34 3.08 -1.96 0.19 114.38 128.08 3mgo h ARG 97 Ca -0.40 -0.04 0.00 0.00 0.07 0.00 0.00 59.98 59.61 3mgo h ARG 97 Cb 1.15 -0.15 0.00 0.00 0.08 0.00 0.00 29.97 31.05 3mgo h ARG 97 CO 0.58 0.44 0.00 -0.25 -1.07 0.00 0.00 179.97 179.67 3mgo n ASP 98 N -4.83 0.56 0.00 7.04 10.43 -1.26 -4.87 116.55 123.63 3mgo n ASP 98 Ca 0.19 -2.01 0.00 0.00 2.57 0.00 0.00 54.79 55.53 3mgo n ASP 98 Cb 0.46 -0.21 0.00 0.00 1.84 0.00 0.00 41.12 43.21 3mgo n ASP 98 CO 0.00 0.00 0.00 0.23 -1.07 0.00 0.00 177.20 176.36