#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 3.01 -0.04 2.02 -5.25 -1.26 -5.03 121.20 114.65 3mgo s ILE 1 Ca 0.00 1.01 -0.01 0.00 -0.99 0.00 0.00 60.65 60.66 3mgo s ILE 1 Cb 0.00 -3.64 0.03 0.00 2.95 0.00 0.00 42.46 41.80 3mgo s ILE 1 CO 0.00 0.24 0.02 -1.10 -1.79 0.00 0.00 174.94 172.31 3mgo s GLN 2 N -1.57 0.23 -0.08 0.37 -0.21 -1.26 -4.52 119.66 112.62 3mgo s GLN 2 Ca 0.48 0.20 0.04 0.00 0.02 0.00 0.00 55.36 56.09 3mgo s GLN 2 Cb -0.37 -0.61 -0.02 0.00 1.00 0.00 0.00 33.01 33.01 3mgo s GLN 2 CO 0.48 -0.25 -0.19 1.03 -2.12 0.00 0.00 175.29 174.24 3mgo s ARG 3 N 1.69 2.81 0.16 2.91 0.52 -0.20 -4.92 118.95 121.91 3mgo s ARG 3 Ca -0.01 -0.78 -0.30 0.00 -0.52 0.00 0.00 55.73 54.12 3mgo s ARG 3 Cb -0.13 -2.36 -0.07 0.00 0.52 0.00 0.00 34.95 32.91 3mgo s ARG 3 CO -0.03 0.39 1.02 -0.08 0.02 0.00 0.00 175.30 176.62 3mgo s THR 4 N -0.14 4.15 0.18 0.02 -1.32 -1.26 -1.63 115.64 115.64 3mgo s THR 4 Ca -0.03 1.86 -0.31 0.00 -1.21 0.00 0.00 61.69 62.01 3mgo s THR 4 Cb -0.14 -4.19 -0.09 0.00 -1.51 0.00 0.00 72.50 66.57 3mgo s THR 4 CO 0.04 0.32 1.42 -2.16 -2.21 0.00 0.00 174.62 172.03 3mgo s PRO 5 N -0.32 4.30 0.29 7.08 0.04 -1.26 -4.37 135.00 140.76 3mgo s PRO 5 Ca 0.47 2.18 -0.25 0.00 0.04 0.00 0.00 61.00 63.45 3mgo s PRO 5 Cb -0.26 -3.18 -0.09 0.00 0.04 0.00 0.00 34.50 31.00 3mgo s PRO 5 CO 0.32 -0.42 0.89 0.15 0.04 0.00 0.00 177.00 177.98 3mgo s LYS 6 N 0.46 4.54 -0.06 4.56 1.02 0.95 -4.86 119.74 126.34 3mgo s LYS 6 Ca 0.62 1.24 0.03 0.00 0.02 0.00 0.00 55.97 57.88 3mgo s LYS 6 Cb -0.39 -2.86 0.01 0.00 -0.52 0.00 0.00 37.83 34.06 3mgo s LYS 6 CO 0.36 0.33 -0.13 0.42 -0.92 0.00 0.00 175.35 175.40 3mgo s ILE 7 N -1.55 1.19 -0.08 2.17 1.01 -1.26 -1.79 121.20 120.89 3mgo s ILE 7 Ca 0.48 -0.53 -0.00 0.00 0.00 0.00 0.00 60.65 60.59 3mgo s ILE 7 Cb -0.19 -1.07 0.02 0.00 0.01 0.00 0.00 42.46 41.24 3mgo s ILE 7 CO 0.24 0.36 -0.04 -1.10 0.00 0.00 0.00 174.94 174.40 3mgo s GLN 8 N 0.49 1.02 -0.21 2.79 -0.21 -0.56 -4.99 119.66 117.99 3mgo s GLN 8 Ca -0.12 -0.09 -0.06 0.00 0.02 0.00 0.00 55.36 55.11 3mgo s GLN 8 Cb -0.14 -1.16 -0.03 0.00 1.00 0.00 0.00 33.01 32.68 3mgo s GLN 8 CO 0.03 -0.21 0.03 0.08 -2.12 0.00 0.00 175.29 173.10 3mgo s VAL 9 N 1.54 4.25 0.18 1.09 1.01 -1.26 -0.64 120.40 126.57 3mgo s VAL 9 Ca -0.00 -0.21 -0.24 0.00 0.00 0.00 0.00 61.98 61.53 3mgo s VAL 9 Cb -0.13 -2.94 0.05 0.00 0.00 0.00 0.00 36.38 33.37 3mgo s VAL 9 CO -0.04 0.41 0.81 -0.72 0.00 0.00 0.00 175.10 175.56 3mgo s TYR 10 N 0.98 -0.24 0.18 5.22 1.13 -0.49 -4.44 117.35 119.69 3mgo s TYR 10 Ca 0.03 -0.08 0.04 0.00 -1.41 0.00 0.00 57.07 55.65 3mgo s TYR 10 Cb -0.14 0.64 -0.03 0.00 -1.10 0.00 0.00 41.96 41.32 3mgo s TYR 10 CO 0.02 -0.94 0.25 -1.54 -2.51 0.00 0.00 175.55 170.84 3mgo s SER 11 N -2.84 6.03 0.11 -0.18 1.04 -1.26 0.64 113.70 117.23 3mgo s SER 11 Ca 0.09 0.02 -0.18 0.00 0.48 0.00 0.00 55.95 56.37 3mgo s SER 11 Cb -0.03 -1.72 -0.05 0.00 0.10 0.00 0.00 66.02 64.32 3mgo s SER 11 CO 0.00 0.02 1.62 -0.09 0.98 0.00 0.00 173.24 175.77 3mgo h ARG 12 N 1.94 0.48 -6.19 4.02 2.43 -1.45 -3.45 114.38 112.16 3mgo h ARG 12 Ca -0.49 -0.11 -0.57 0.00 -0.81 0.00 0.00 59.98 58.01 3mgo h ARG 12 Cb 1.21 -0.07 -0.10 0.00 -0.42 0.00 0.00 29.97 30.59 3mgo h ARG 12 CO 0.65 0.53 -0.66 -1.01 -1.51 0.00 0.00 179.97 177.97 3mgo s HIS 13 N -5.36 2.62 -0.05 2.20 3.76 -1.26 -5.03 115.29 112.16 3mgo s HIS 13 Ca -0.13 -0.26 -0.36 0.00 -0.15 0.00 0.00 55.06 54.16 3mgo s HIS 13 Cb 0.09 -1.19 -0.14 0.00 1.11 0.00 0.00 32.58 32.44 3mgo s HIS 13 CO 0.74 0.62 1.69 -2.30 -0.85 0.00 0.00 174.74 174.64 3mgo n PRO 14 N -0.86 1.72 -1.69 8.40 -0.02 -1.26 -4.83 135.00 136.47 3mgo n PRO 14 Ca -0.06 0.63 -0.43 0.00 -2.02 0.00 0.00 63.50 61.62 3mgo n PRO 14 Cb 0.59 -2.38 -0.03 0.00 -0.02 0.00 0.00 33.50 31.66 3mgo n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3mgo n ALA 15 N 4.90 2.06 -3.77 3.55 0.00 -1.26 -4.99 120.51 121.01 3mgo n ALA 15 Ca 0.22 0.30 -0.25 0.00 0.00 0.00 0.00 53.44 53.71 3mgo n ALA 15 Cb 0.23 -2.60 -0.17 0.00 0.00 0.00 0.00 19.45 16.91 3mgo n ALA 15 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 3mgo s GLU 16 N 2.99 1.32 0.23 0.00 2.02 -1.26 -5.12 118.70 118.89 3mgo s GLU 16 Ca 0.83 -0.21 -0.31 0.00 0.02 0.00 0.00 54.97 55.30 3mgo s GLU 16 Cb -0.48 -1.36 -0.14 0.00 0.10 0.00 0.00 34.13 32.25 3mgo s GLU 16 CO 0.38 -0.19 1.31 0.09 0.02 0.00 0.00 175.26 176.86 3mgo n ASN 17 N 4.65 2.27 0.00 -0.19 3.02 -1.26 -1.79 115.26 121.96 3mgo n ASN 17 Ca -0.15 1.15 0.00 0.00 -0.03 0.00 0.00 54.58 55.55 3mgo n ASN 17 Cb 0.50 -1.36 0.00 0.00 -0.61 0.00 0.00 39.78 38.31 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 1.96 1.34 3.42 7.41 0.00 -0.60 -5.00 105.19 113.72 3mgo n GLY 18 Ca 0.12 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.80 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 -0.10 3.51 0.52 1.61 1.02 -0.74 -5.00 119.74 120.55 3mgo s LYS 19 Ca 0.00 -0.61 -0.22 0.00 0.02 0.00 0.00 55.97 55.16 3mgo s LYS 19 Cb 0.00 -2.80 -0.06 0.00 -0.52 0.00 0.00 37.83 34.45 3mgo s LYS 19 CO 0.00 0.18 1.22 -1.13 -0.92 0.00 0.00 175.35 174.69 3mgo n SER 20 N 3.68 2.09 -2.90 2.83 3.41 -1.26 -4.25 113.62 117.23 3mgo n SER 20 Ca -0.18 0.97 -0.08 0.00 -0.26 0.00 0.00 58.87 59.32 3mgo n SER 20 Cb 0.52 -1.50 0.03 0.00 -0.26 0.00 0.00 64.21 63.00 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 -0.90 0.02 -0.10 4.04 3.84 0.65 -4.99 114.94 117.50 3mgo s ASN 21 Ca 0.70 -1.15 0.04 0.00 0.21 0.00 0.00 52.86 52.66 3mgo s ASN 21 Cb -0.45 0.83 -0.00 0.00 -0.55 0.00 0.00 41.25 41.08 3mgo s ASN 21 CO 0.51 -1.66 -0.23 -0.36 -2.79 0.00 0.00 177.10 172.57 3mgo s PHE 22 N -2.18 2.59 -0.30 0.43 0.40 -1.26 -0.74 117.98 116.91 3mgo s PHE 22 Ca 0.16 -1.04 -0.19 0.00 -0.60 0.00 0.00 56.93 55.27 3mgo s PHE 22 Cb -0.05 -1.73 -0.01 0.00 0.51 0.00 0.00 43.02 41.74 3mgo s PHE 22 CO 0.11 -0.41 0.57 -1.17 0.70 0.00 0.00 175.22 175.02 3mgo s LEU 23 N 0.37 4.16 -0.04 -0.37 2.96 0.60 -0.99 118.68 125.37 3mgo s LEU 23 Ca -0.18 0.35 0.00 0.00 -0.22 0.00 0.00 54.13 54.08 3mgo s LEU 23 Cb -0.18 -2.72 -0.03 0.00 0.50 0.00 0.00 46.19 43.76 3mgo s LEU 23 CO 0.08 -0.43 -0.01 0.20 -1.32 0.00 0.00 176.35 174.87 3mgo s ASN 24 N 1.65 5.05 -0.21 3.68 0.01 0.21 -1.84 114.94 123.48 3mgo s ASN 24 Ca 0.23 0.03 -0.00 0.00 -0.71 0.00 0.00 52.86 52.41 3mgo s ASN 24 Cb -0.15 -1.34 0.06 0.00 0.41 0.00 0.00 41.25 40.23 3mgo s ASN 24 CO 0.12 0.33 -0.04 0.00 -1.51 0.00 0.00 177.10 175.99 3mgo s TYR 26 N 1.52 3.22 -0.14 0.00 5.04 0.19 -1.20 117.35 125.98 3mgo s TYR 26 Ca -0.04 0.07 -0.02 0.00 -2.44 0.00 0.00 57.07 54.64 3mgo s TYR 26 Cb -0.18 -2.49 -0.02 0.00 0.35 0.00 0.00 41.96 39.62 3mgo s TYR 26 CO -0.07 -0.27 -0.07 0.14 -1.34 0.00 0.00 175.55 173.94 3mgo s VAL 27 N 1.85 3.60 0.15 3.14 -7.23 -0.49 -1.50 120.40 119.92 3mgo s VAL 27 Ca 0.09 -0.47 -0.10 0.00 -1.81 0.00 0.00 61.98 59.69 3mgo s VAL 27 Cb -0.16 -2.54 -0.00 0.00 0.56 0.00 0.00 36.38 34.23 3mgo s VAL 27 CO 0.11 0.52 0.29 -0.94 -0.31 0.00 0.00 175.10 174.77 3mgo s SER 28 N 0.22 0.02 -1.30 4.85 1.04 -0.74 -0.09 113.70 117.69 3mgo s SER 28 Ca -0.04 -0.79 0.00 0.00 0.48 0.00 0.00 55.95 55.60 3mgo s SER 28 Cb -0.14 0.43 0.00 0.00 0.10 0.00 0.00 66.02 66.41 3mgo s SER 28 CO 0.04 -0.88 0.00 0.61 0.98 0.00 0.00 173.24 173.99 3mgo n GLY 29 N -0.20 1.23 3.88 7.32 0.00 -0.04 -0.03 105.19 117.35 3mgo n GLY 29 Ca -0.09 -0.45 -0.21 0.00 0.00 0.00 0.00 46.02 45.27 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 -2.47 3.17 -0.28 1.61 -0.71 -1.18 -4.35 117.98 113.78 3mgo s PHE 30 Ca 0.00 -0.12 -0.21 0.00 -1.04 0.00 0.00 56.93 55.56 3mgo s PHE 30 Cb 0.00 -1.53 0.11 0.00 -1.21 0.00 0.00 43.02 40.38 3mgo s PHE 30 CO 0.00 0.42 0.88 -1.58 -1.34 0.00 0.00 175.22 173.60 3mgo s HIS 31 N -2.12 -0.69 0.00 3.49 2.46 -0.64 -1.41 115.29 116.38 3mgo s HIS 31 Ca 0.35 1.53 0.00 0.00 0.47 0.00 0.00 55.06 57.41 3mgo s HIS 31 Cb -0.08 0.39 0.00 0.00 -0.13 0.00 0.00 32.58 32.76 3mgo s HIS 31 CO 0.27 -0.34 0.00 -0.35 -2.47 0.00 0.00 174.74 171.85 3mgo n PRO 32 N 3.06 -0.15 0.15 2.88 -0.04 -1.26 -1.03 135.00 138.59 3mgo n PRO 32 Ca -0.16 0.00 0.03 0.00 -0.04 0.00 0.00 63.50 63.33 3mgo n PRO 32 Cb 0.57 0.00 0.07 0.00 -0.04 0.00 0.00 33.50 34.09 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 -0.41 0.00 -2.01 3.54 4.64 -1.99 -3.45 113.55 113.87 3mgo h SER 33 Ca 0.00 0.00 -0.59 0.00 -0.47 0.00 0.00 61.79 60.73 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 0.48 1.27 0.47 -0.87 0.00 0.00 176.83 178.18 3mgo n ASP 34 N -3.25 3.48 -3.65 4.97 10.43 -1.26 -4.93 116.55 122.33 3mgo n ASP 34 Ca 0.02 0.72 -0.15 0.00 2.57 0.00 0.00 54.79 57.95 3mgo n ASP 34 Cb 0.71 -1.45 -0.07 0.00 1.84 0.00 0.00 41.12 42.15 3mgo n ASP 34 CO 0.00 0.00 0.00 -0.51 -1.07 0.00 0.00 177.20 175.62 3mgo s ILE 35 N 5.52 0.04 -0.21 0.53 2.07 -1.26 -4.61 121.20 123.28 3mgo s ILE 35 Ca 0.95 -0.31 0.02 0.00 -1.41 0.00 0.00 60.65 59.90 3mgo s ILE 35 Cb -0.55 -0.84 0.04 0.00 0.13 0.00 0.00 42.46 41.23 3mgo s ILE 35 CO 0.45 -0.17 -0.16 -1.61 -1.91 0.00 0.00 174.94 171.54 3mgo s GLU 36 N -1.66 2.68 -0.14 3.50 2.02 -0.24 -4.99 118.70 119.87 3mgo s GLU 36 Ca -0.10 -1.02 0.01 0.00 0.02 0.00 0.00 54.97 53.88 3mgo s GLU 36 Cb -0.02 -2.68 0.02 0.00 0.10 0.00 0.00 34.13 31.54 3mgo s GLU 36 CO 0.04 -0.35 -0.17 0.08 0.02 0.00 0.00 175.26 174.87 3mgo s VAL 37 N 1.22 1.76 0.05 2.63 1.01 -1.26 -0.32 120.40 125.50 3mgo s VAL 37 Ca -0.00 -0.78 0.08 0.00 0.00 0.00 0.00 61.98 61.28 3mgo s VAL 37 Cb -0.16 -1.60 -0.03 0.00 0.00 0.00 0.00 36.38 34.59 3mgo s VAL 37 CO -0.10 0.49 -0.23 -1.81 0.00 0.00 0.00 175.10 173.45 3mgo s ASP 38 N 1.16 2.77 -0.16 3.32 1.01 0.13 -4.98 116.67 119.92 3mgo s ASP 38 Ca -0.01 -0.57 -0.09 0.00 0.71 0.00 0.00 52.55 52.58 3mgo s ASP 38 Cb -0.14 -0.23 -0.05 0.00 1.01 0.00 0.00 42.92 43.51 3mgo s ASP 38 CO -0.07 0.19 0.16 -0.76 0.21 0.00 0.00 175.17 174.90 3mgo s LEU 39 N -1.31 4.29 -0.10 1.23 1.02 -1.26 -0.63 118.68 121.92 3mgo s LEU 39 Ca 0.09 0.38 0.03 0.00 0.02 0.00 0.00 54.13 54.65 3mgo s LEU 39 Cb -0.09 -2.13 -0.01 0.00 0.02 0.00 0.00 46.19 43.98 3mgo s LEU 39 CO 0.02 0.27 -0.19 -0.76 0.02 0.00 0.00 176.35 175.71 3mgo s LEU 40 N -0.24 2.38 -0.30 1.79 1.43 0.12 0.14 118.68 124.00 3mgo s LEU 40 Ca 0.12 -0.43 -0.02 0.00 -1.03 0.00 0.00 54.13 52.77 3mgo s LEU 40 Cb -0.12 -1.49 0.05 0.00 0.03 0.00 0.00 46.19 44.66 3mgo s LEU 40 CO 0.02 0.20 0.01 -0.75 0.23 0.00 0.00 176.35 176.05 3mgo s LYS 41 N 0.12 2.46 -1.50 1.70 2.20 0.13 -1.29 119.74 123.57 3mgo s LYS 41 Ca -0.10 -1.25 -0.13 0.00 -0.36 0.00 0.00 55.97 54.14 3mgo s LYS 41 Cb -0.16 -3.20 0.07 0.00 -1.51 0.00 0.00 37.83 33.03 3mgo s LYS 41 CO 0.06 -0.62 1.00 0.09 -0.36 0.00 0.00 175.35 175.52 3mgo n ASN 42 N 4.64 -4.87 0.00 1.43 3.02 0.47 -1.90 115.26 118.05 3mgo n ASN 42 Ca -0.13 -0.75 0.00 0.00 -0.03 0.00 0.00 54.58 53.67 3mgo n ASN 42 Cb 0.44 -4.04 0.00 0.00 -0.61 0.00 0.00 39.78 35.56 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 -1.73 2.94 3.81 7.41 0.00 -1.26 -5.03 105.19 111.33 3mgo n GLY 43 Ca 0.02 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.66 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 -0.12 4.24 0.23 1.61 2.02 -0.80 -4.96 118.70 120.92 3mgo s GLU 44 Ca 0.00 0.78 -0.30 0.00 0.02 0.00 0.00 54.97 55.48 3mgo s GLU 44 Cb 0.00 -3.20 -0.09 0.00 0.10 0.00 0.00 34.13 30.95 3mgo s GLU 44 CO 0.00 0.60 1.14 -0.98 0.02 0.00 0.00 175.26 176.05 3mgo s ARG 45 N -1.23 4.57 -0.09 1.61 1.70 -1.26 0.22 118.95 124.46 3mgo s ARG 45 Ca 0.31 1.84 -0.24 0.00 -0.47 0.00 0.00 55.73 57.17 3mgo s ARG 45 Cb -0.19 -3.21 -0.03 0.00 -0.57 0.00 0.00 34.95 30.94 3mgo s ARG 45 CO 0.20 0.07 0.74 0.42 -1.08 0.00 0.00 175.30 175.65 3mgo s ILE 46 N -0.65 5.00 0.08 4.99 1.01 0.12 -4.86 121.20 126.89 3mgo s ILE 46 Ca 0.48 1.52 -0.05 0.00 0.00 0.00 0.00 60.65 62.60 3mgo s ILE 46 Cb -0.32 -4.08 -0.28 0.00 0.01 0.00 0.00 42.46 37.80 3mgo s ILE 46 CO 0.39 0.19 1.15 -0.33 0.00 0.00 0.00 174.94 176.35 3mgo h GLU 47 N 6.91 0.31 -3.69 2.79 5.08 -1.95 -3.39 114.58 120.64 3mgo h GLU 47 Ca -0.38 -0.49 -0.74 0.00 -1.00 0.00 0.00 59.36 56.75 3mgo h GLU 47 Cb 1.18 0.18 -0.11 0.00 0.50 0.00 0.00 28.75 30.50 3mgo h GLU 47 CO 0.77 1.22 2.46 1.17 -1.00 0.00 0.00 179.01 183.63 3mgo n LYS 48 N -3.57 3.32 -5.04 2.33 3.00 -1.26 -4.93 118.16 112.01 3mgo n LYS 48 Ca -0.09 -3.17 -0.31 0.00 -0.00 0.00 0.00 58.31 54.75 3mgo n LYS 48 Cb 1.00 -3.07 -0.17 0.00 0.00 0.00 0.00 35.03 32.80 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 1.47 1.89 0.28 3.15 1.01 -1.26 -4.64 120.40 122.30 3mgo s VAL 49 Ca 0.42 -0.91 0.09 0.00 0.00 0.00 0.00 61.98 61.58 3mgo s VAL 49 Cb 0.11 -1.65 -0.04 0.00 0.00 0.00 0.00 36.38 34.81 3mgo s VAL 49 CO -0.03 0.52 0.09 -1.61 0.00 0.00 0.00 175.10 174.07 3mgo s GLU 50 N 0.46 2.48 0.04 2.72 2.02 -0.70 -4.97 118.70 120.74 3mgo s GLU 50 Ca -0.17 -1.36 0.00 0.00 0.02 0.00 0.00 54.97 53.47 3mgo s GLU 50 Cb -0.17 -2.27 -0.03 0.00 0.10 0.00 0.00 34.13 31.76 3mgo s GLU 50 CO 0.07 0.30 -0.04 -3.38 0.02 0.00 0.00 175.26 172.22 3mgo s HIS 51 N -2.30 0.47 1.04 1.61 -3.43 -1.26 -0.88 115.29 110.54 3mgo s HIS 51 Ca 0.34 -0.68 -0.13 0.00 -0.80 0.00 0.00 55.06 53.78 3mgo s HIS 51 Cb -0.06 -0.31 0.21 0.00 -1.43 0.00 0.00 32.58 30.99 3mgo s HIS 51 CO 0.22 -0.20 1.09 -1.54 -2.00 0.00 0.00 174.74 172.31 3mgo s SER 52 N -1.97 2.24 0.05 7.38 1.04 0.08 -4.97 113.70 117.57 3mgo s SER 52 Ca -0.07 1.11 -0.30 0.00 0.48 0.00 0.00 55.95 57.17 3mgo s SER 52 Cb -0.05 -1.74 -0.05 0.00 0.10 0.00 0.00 66.02 64.29 3mgo s SER 52 CO -0.03 -3.36 1.12 -1.81 0.98 0.00 0.00 173.24 170.15 3mgo s ASP 53 N -3.46 7.18 -0.18 7.02 1.01 -1.26 -4.73 116.67 122.25 3mgo s ASP 53 Ca 0.66 1.92 -0.38 0.00 0.71 0.00 0.00 52.55 55.46 3mgo s ASP 53 Cb -0.18 -2.58 -0.15 0.00 1.01 0.00 0.00 42.92 41.02 3mgo s ASP 53 CO 0.58 -0.38 1.72 -0.11 0.21 0.00 0.00 175.17 177.18 3mgo n LEU 54 N 3.77 2.53 -4.28 1.23 7.94 -1.26 -4.95 117.00 121.98 3mgo n LEU 54 Ca 0.07 1.06 -0.17 0.00 -1.11 0.00 0.00 56.01 55.86 3mgo n LEU 54 Cb 0.48 -1.20 -0.09 0.00 0.53 0.00 0.00 43.42 43.14 3mgo n LEU 54 CO 0.54 -0.43 -0.17 -0.55 -1.11 0.00 0.00 177.39 175.67 3mgo s SER 55 N 3.20 1.21 0.10 1.96 0.15 -1.24 -5.05 113.70 114.03 3mgo s SER 55 Ca 0.95 -1.59 -0.07 0.00 0.70 0.00 0.00 55.95 55.93 3mgo s SER 55 Cb -0.97 0.46 -0.01 0.00 -1.71 0.00 0.00 66.02 63.79 3mgo s SER 55 CO 0.60 -0.95 0.18 0.72 1.20 0.00 0.00 173.24 174.99 3mgo s PHE 56 N -3.70 0.28 0.00 3.44 -0.12 -1.26 -1.51 117.98 115.12 3mgo s PHE 56 Ca 0.39 -0.71 0.00 0.00 -0.05 0.00 0.00 56.93 56.56 3mgo s PHE 56 Cb 0.04 -0.12 0.00 0.00 -0.63 0.00 0.00 43.02 42.32 3mgo s PHE 56 CO 0.20 -0.56 0.00 0.43 -0.05 0.00 0.00 175.22 175.24 3mgo n SER 57 N -0.08 0.00 -0.28 1.98 7.64 0.10 -4.92 113.62 118.07 3mgo n SER 57 Ca -0.13 -0.84 -0.04 0.00 1.01 0.00 0.00 58.87 58.87 3mgo n SER 57 Cb 0.62 0.00 0.11 0.00 -1.01 0.00 0.00 64.21 63.93 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 1.15 -0.38 1.43 3.64 -2.03 -2.51 116.57 117.88 3mgo h LYS 58 Ca 0.00 -0.17 0.00 0.00 -1.27 0.00 0.00 60.65 59.21 3mgo h LYS 58 Cb 0.00 -0.21 0.00 0.00 -0.41 0.00 0.00 32.23 31.61 3mgo h LYS 58 CO 0.00 0.89 0.00 -0.40 -2.27 0.00 0.00 179.45 177.67 3mgo n ASP 59 N -4.31 1.31 0.00 4.20 5.68 -1.26 -4.87 116.55 117.30 3mgo n ASP 59 Ca 0.08 -2.06 0.00 0.00 -0.50 0.00 0.00 54.79 52.31 3mgo n ASP 59 Cb 0.15 -0.24 0.00 0.00 -1.14 0.00 0.00 41.12 39.89 3mgo n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 3mgo n TRP 60 N 0.07 0.00 -2.57 2.11 7.02 -0.94 -5.01 117.44 118.12 3mgo n TRP 60 Ca 0.06 0.00 -0.39 0.00 -1.02 0.00 0.00 57.50 56.15 3mgo n TRP 60 Cb 0.24 -0.07 -0.05 0.00 -2.42 0.00 0.00 31.31 29.02 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 -3.28 7.29 0.53 -0.99 1.04 -1.26 -4.69 113.70 112.35 3mgo s SER 61 Ca 0.00 2.13 -0.08 0.00 0.48 0.00 0.00 55.95 58.48 3mgo s SER 61 Cb 0.00 -2.61 -0.04 0.00 0.10 0.00 0.00 66.02 63.47 3mgo s SER 61 CO 0.00 -0.11 0.88 -0.36 0.98 0.00 0.00 173.24 174.63 3mgo s PHE 62 N -1.27 3.59 -0.04 5.02 0.08 -0.50 -0.72 117.98 124.14 3mgo s PHE 62 Ca 0.46 1.02 -0.06 0.00 0.12 0.00 0.00 56.93 58.46 3mgo s PHE 62 Cb -0.28 -2.48 0.01 0.00 -0.57 0.00 0.00 43.02 39.70 3mgo s PHE 62 CO 0.36 -0.43 0.16 1.52 -0.10 0.00 0.00 175.22 176.72 3mgo s TYR 63 N -2.90 -0.10 0.01 0.36 -0.85 -0.57 -0.86 117.35 112.44 3mgo s TYR 63 Ca 0.51 0.24 0.00 0.00 -0.52 0.00 0.00 57.07 57.30 3mgo s TYR 63 Cb -0.11 0.02 -0.01 0.00 0.38 0.00 0.00 41.96 42.25 3mgo s TYR 63 CO 0.48 -0.16 -0.02 -0.51 -1.52 0.00 0.00 175.55 173.82 3mgo s LEU 64 N -0.44 2.11 -0.29 -3.49 1.43 0.87 -3.59 118.68 115.28 3mgo s LEU 64 Ca -0.05 -0.23 -0.05 0.00 -1.03 0.00 0.00 54.13 52.77 3mgo s LEU 64 Cb -0.03 0.01 0.02 0.00 0.03 0.00 0.00 46.19 46.22 3mgo s LEU 64 CO 0.01 -0.12 0.03 -0.22 0.23 0.00 0.00 176.35 176.28 3mgo s LEU 65 N -0.65 3.74 -0.12 1.79 2.96 -1.26 -1.40 118.68 123.73 3mgo s LEU 65 Ca -0.07 -0.89 -0.12 0.00 -0.22 0.00 0.00 54.13 52.83 3mgo s LEU 65 Cb -0.05 -1.80 -0.05 0.00 0.50 0.00 0.00 46.19 44.80 3mgo s LEU 65 CO -0.00 -0.20 0.28 -0.31 -1.32 0.00 0.00 176.35 174.79 3mgo s TYR 66 N 1.40 3.54 0.05 5.38 1.51 -0.34 -0.74 117.35 128.15 3mgo s TYR 66 Ca 0.00 0.65 -0.09 0.00 -1.01 0.00 0.00 57.07 56.61 3mgo s TYR 66 Cb -0.18 -2.24 0.00 0.00 -0.11 0.00 0.00 41.96 39.43 3mgo s TYR 66 CO 0.00 0.42 0.20 1.52 -1.11 0.00 0.00 175.55 176.58 3mgo s TYR 67 N -0.13 0.07 -0.03 2.71 1.13 -0.06 0.15 117.35 121.20 3mgo s TYR 67 Ca 0.17 -0.35 -0.21 0.00 -1.41 0.00 0.00 57.07 55.27 3mgo s TYR 67 Cb -0.13 -0.03 0.04 0.00 -1.10 0.00 0.00 41.96 40.74 3mgo s TYR 67 CO 0.05 -0.46 0.46 -0.08 -2.51 0.00 0.00 175.55 173.01 3mgo s THR 68 N -2.90 0.03 0.16 -3.49 -1.32 -0.76 -1.73 115.64 105.62 3mgo s THR 68 Ca -0.02 -0.28 -0.30 0.00 -1.21 0.00 0.00 61.69 59.87 3mgo s THR 68 Cb 0.01 -0.77 -0.07 0.00 -1.51 0.00 0.00 72.50 70.15 3mgo s THR 68 CO -0.06 -0.16 1.07 -0.70 -2.21 0.00 0.00 174.62 172.56 3mgo s GLU 69 N -1.30 4.62 0.22 7.08 2.12 -1.26 -0.29 118.70 129.89 3mgo s GLU 69 Ca -0.12 1.65 -0.18 0.00 0.36 0.00 0.00 54.97 56.68 3mgo s GLU 69 Cb -0.03 -3.31 0.02 0.00 0.26 0.00 0.00 34.13 31.07 3mgo s GLU 69 CO 0.06 0.10 0.57 -0.59 -0.54 0.00 0.00 175.26 174.86 3mgo s PHE 70 N -0.13 -0.07 -0.25 5.30 -0.71 0.09 -4.87 117.98 117.33 3mgo s PHE 70 Ca 0.49 -0.30 0.01 0.00 -1.04 0.00 0.00 56.93 56.08 3mgo s PHE 70 Cb -0.28 0.44 0.07 0.00 -1.21 0.00 0.00 43.02 42.04 3mgo s PHE 70 CO 0.33 -1.01 -0.02 0.99 -1.34 0.00 0.00 175.22 174.17 3mgo s THR 71 N -3.91 1.45 0.54 -4.49 2.01 -1.26 -0.25 115.64 109.73 3mgo s THR 71 Ca 0.12 -1.28 -0.21 0.00 0.31 0.00 0.00 61.69 60.63 3mgo s THR 71 Cb -0.02 -1.79 -0.05 0.00 0.01 0.00 0.00 72.50 70.65 3mgo s THR 71 CO 0.01 -0.21 1.30 -2.84 -0.69 0.00 0.00 174.62 172.20 3mgo s PRO 72 N 1.41 3.18 0.37 4.92 0.02 -1.26 -4.78 135.00 138.86 3mgo s PRO 72 Ca -0.03 2.10 0.05 0.00 0.02 0.00 0.00 61.00 63.15 3mgo s PRO 72 Cb -0.19 -2.22 -0.03 0.00 0.02 0.00 0.00 34.50 32.09 3mgo s PRO 72 CO -0.08 -1.11 0.21 0.95 -0.33 0.00 0.00 177.00 176.63 3mgo s THR 73 N -1.38 0.28 0.11 0.99 -4.23 -1.26 -1.56 115.64 108.58 3mgo s THR 73 Ca 0.72 -2.00 -0.14 0.00 -1.18 0.00 0.00 61.69 59.09 3mgo s THR 73 Cb -0.37 -2.40 -0.07 0.00 1.34 0.00 0.00 72.50 70.99 3mgo s THR 73 CO 0.43 0.00 1.44 -0.33 -0.54 0.00 0.00 174.62 175.62 3mgo h GLU 74 N 1.95 0.75 0.01 3.99 5.08 -1.99 -3.35 114.58 121.02 3mgo h GLU 74 Ca -0.30 -0.38 -0.29 0.00 -1.00 0.00 0.00 59.36 57.39 3mgo h GLU 74 Cb 1.25 0.01 -0.05 0.00 0.50 0.00 0.00 28.75 30.47 3mgo h GLU 74 CO 0.46 1.00 -1.65 1.57 -1.00 0.00 0.00 179.01 179.39 3mgo h LYS 75 N 0.51 0.02 -6.59 2.33 -0.00 -2.02 -3.47 116.57 107.35 3mgo h LYS 75 Ca 0.05 -0.04 -0.53 0.00 -0.00 0.00 0.00 60.65 60.14 3mgo h LYS 75 Cb 0.85 0.01 0.04 0.00 -0.00 0.00 0.00 32.23 33.13 3mgo h LYS 75 CO 0.07 0.59 0.80 -0.51 -0.00 0.00 0.00 179.45 180.41 3mgo s ASP 76 N -6.22 6.70 -0.11 7.07 1.01 -1.26 -5.01 116.67 118.84 3mgo s ASP 76 Ca -0.05 2.49 -0.05 0.00 0.71 0.00 0.00 52.55 55.65 3mgo s ASP 76 Cb 0.08 -2.59 -0.04 0.00 1.01 0.00 0.00 42.92 41.38 3mgo s ASP 76 CO 0.82 -0.74 0.07 -1.61 0.21 0.00 0.00 175.17 173.92 3mgo s GLU 77 N 1.04 3.29 0.10 8.23 0.41 -1.26 -4.78 118.70 125.73 3mgo s GLU 77 Ca 0.67 -0.27 0.07 0.00 -0.41 0.00 0.00 54.97 55.03 3mgo s GLU 77 Cb -0.41 -3.02 -0.03 0.00 -1.78 0.00 0.00 34.13 28.89 3mgo s GLU 77 CO 0.31 0.70 -0.17 0.71 -0.49 0.00 0.00 175.26 176.32 3mgo s TYR 78 N -0.83 1.51 0.17 1.61 1.51 -1.26 -0.40 117.35 119.66 3mgo s TYR 78 Ca 0.13 -0.47 -0.18 0.00 -1.01 0.00 0.00 57.07 55.54 3mgo s TYR 78 Cb -0.12 -0.82 0.04 0.00 -0.11 0.00 0.00 41.96 40.95 3mgo s TYR 78 CO 0.03 0.15 0.51 0.00 -1.11 0.00 0.00 175.55 175.13 3mgo s ALA 79 N -1.51 -1.08 -0.15 3.71 0.00 -0.41 0.01 121.76 122.33 3mgo s ALA 79 Ca 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 51.96 51.99 3mgo s ALA 79 Cb -0.08 0.81 -0.00 0.00 0.00 0.00 0.00 23.12 23.84 3mgo s ALA 79 CO 0.04 -0.75 -0.15 0.00 0.00 0.00 0.00 175.76 174.89 3mgo s ARG 81 N 0.74 3.58 -0.08 0.00 3.52 0.20 -1.02 118.95 125.87 3mgo s ARG 81 Ca -0.07 -0.52 0.04 0.00 -0.13 0.00 0.00 55.73 55.06 3mgo s ARG 81 Cb -0.15 -3.24 -0.00 0.00 -1.56 0.00 0.00 34.95 29.99 3mgo s ARG 81 CO 0.01 -0.19 -0.23 0.08 -0.81 0.00 0.00 175.30 174.16 3mgo s VAL 82 N 1.58 1.92 -0.03 7.11 1.01 -0.16 -0.70 120.40 131.14 3mgo s VAL 82 Ca 0.06 -0.96 0.07 0.00 0.00 0.00 0.00 61.98 61.15 3mgo s VAL 82 Cb -0.15 -1.66 -0.02 0.00 0.00 0.00 0.00 36.38 34.56 3mgo s VAL 82 CO 0.02 0.53 -0.24 0.21 0.00 0.00 0.00 175.10 175.62 3mgo s ASN 83 N 0.24 2.81 0.05 3.32 2.47 0.57 -0.23 114.94 124.15 3mgo s ASN 83 Ca -0.14 -0.44 -0.23 0.00 0.42 0.00 0.00 52.86 52.47 3mgo s ASN 83 Cb -0.16 -0.43 0.05 0.00 -1.45 0.00 0.00 41.25 39.26 3mgo s ASN 83 CO 0.07 0.27 0.54 -2.28 -3.72 0.00 0.00 177.10 171.98 3mgo s HIS 84 N -0.44 -0.45 0.57 0.43 5.65 -1.26 -1.08 115.29 118.71 3mgo s HIS 84 Ca 0.06 0.52 0.27 0.00 0.25 0.00 0.00 55.06 56.16 3mgo s HIS 84 Cb -0.10 0.36 1.54 0.00 -1.18 0.00 0.00 32.58 33.20 3mgo s HIS 84 CO 0.00 -0.65 2.05 -0.24 -0.65 0.00 0.00 174.74 175.25 3mgo h VAL 85 N 2.75 0.56 -0.02 0.89 3.04 -1.94 0.13 116.25 121.66 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 0.79 0.00 0.00 -2.01 0.00 0.00 31.29 31.29 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 -3.99 0.02 -4.54 3.17 -2.24 -1.26 -4.77 114.28 100.68 3mgo n THR 86 Ca 0.04 -0.06 -0.33 0.00 -2.27 0.00 0.00 64.05 61.43 3mgo n THR 86 Cb 0.43 -0.23 -0.15 0.00 -2.10 0.00 0.00 70.33 68.27 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 -1.76 2.60 0.51 3.22 1.43 0.47 -4.95 118.68 120.19 3mgo s LEU 87 Ca 0.36 -0.41 0.24 0.00 -1.03 0.00 0.00 54.13 53.28 3mgo s LEU 87 Cb 0.17 -1.60 1.35 0.00 0.03 0.00 0.00 46.19 46.14 3mgo s LEU 87 CO 0.28 0.10 2.06 0.77 0.23 0.00 0.00 176.35 179.80 3mgo h SER 88 N 7.20 0.00 -5.03 2.29 4.64 -1.86 -3.44 113.55 117.35 3mgo h SER 88 Ca -0.31 0.00 -0.04 0.00 -0.47 0.00 0.00 61.79 60.96 3mgo h SER 88 Cb 1.19 0.00 -0.14 0.00 -0.31 0.00 0.00 62.40 63.14 3mgo h SER 88 CO 0.57 0.13 0.07 0.00 -0.87 0.00 0.00 176.83 176.73 3mgo s GLN 89 N -4.36 1.12 0.20 4.77 -2.07 -1.26 -5.14 119.66 112.93 3mgo s GLN 89 Ca -0.03 -0.43 -0.32 0.00 -1.82 0.00 0.00 55.36 52.75 3mgo s GLN 89 Cb 0.14 0.51 -0.14 0.00 -1.09 0.00 0.00 33.01 32.43 3mgo s GLN 89 CO 0.61 -0.44 1.38 -2.30 -1.32 0.00 0.00 175.29 173.22 3mgo n PRO 90 N -0.01 1.81 -3.47 9.60 -0.02 -1.26 -4.92 135.00 136.73 3mgo n PRO 90 Ca -0.17 0.64 -0.37 0.00 -2.02 0.00 0.00 63.50 61.58 3mgo n PRO 90 Cb 0.63 -2.28 -0.07 0.00 -0.02 0.00 0.00 33.50 31.75 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 -0.15 4.26 -0.23 -0.52 2.20 0.68 -4.87 119.74 121.11 3mgo s LYS 91 Ca 0.72 0.18 -0.08 0.00 -0.36 0.00 0.00 55.97 56.43 3mgo s LYS 91 Cb -0.72 -3.45 -0.04 0.00 -1.51 0.00 0.00 37.83 32.12 3mgo s LYS 91 CO 0.48 0.17 0.08 0.42 -0.36 0.00 0.00 175.35 176.14 3mgo s ILE 92 N 0.66 4.60 -0.20 5.43 -1.09 -1.26 -0.98 121.20 128.35 3mgo s ILE 92 Ca 0.19 -0.08 0.01 0.00 -2.23 0.00 0.00 60.65 58.54 3mgo s ILE 92 Cb -0.14 -3.13 0.03 0.00 -1.58 0.00 0.00 42.46 37.65 3mgo s ILE 92 CO 0.06 0.38 -0.16 -0.69 -1.23 0.00 0.00 174.94 173.30 3mgo s VAL 93 N 1.14 1.98 0.53 2.92 1.01 -0.19 -4.97 120.40 122.82 3mgo s VAL 93 Ca 0.05 -1.11 -0.20 0.00 0.00 0.00 0.00 61.98 60.73 3mgo s VAL 93 Cb -0.14 -1.91 -0.07 0.00 0.00 0.00 0.00 36.38 34.26 3mgo s VAL 93 CO 0.04 0.33 1.09 -0.54 0.00 0.00 0.00 175.10 176.01 3mgo s LYS 94 N 1.27 3.51 -0.08 2.72 1.02 -1.26 -0.35 119.74 126.57 3mgo s LYS 94 Ca 0.00 1.50 -0.27 0.00 0.02 0.00 0.00 55.97 57.22 3mgo s LYS 94 Cb -0.15 -2.04 -0.02 0.00 -0.52 0.00 0.00 37.83 35.09 3mgo s LYS 94 CO -0.10 -0.70 0.89 -0.46 -0.92 0.00 0.00 175.35 174.06 3mgo s TRP 95 N -1.89 3.55 -0.18 3.18 -0.00 0.10 -4.80 118.94 118.90 3mgo s TRP 95 Ca 0.70 1.46 0.01 0.00 -0.00 0.00 0.00 56.10 58.28 3mgo s TRP 95 Cb -0.21 -3.04 0.02 0.00 -0.00 0.00 0.00 33.47 30.25 3mgo s TRP 95 CO 0.25 -0.09 -0.20 0.34 -0.00 0.00 0.00 176.95 177.25 3mgo s ASP 96 N 1.02 3.12 0.36 5.86 -1.08 -1.26 -4.76 116.67 119.92 3mgo s ASP 96 Ca 0.44 -0.64 0.11 0.00 -0.52 0.00 0.00 52.55 51.95 3mgo s ASP 96 Cb -0.19 -1.47 0.90 0.00 -1.46 0.00 0.00 42.92 40.70 3mgo s ASP 96 CO 0.20 0.00 1.82 0.03 0.52 0.00 0.00 175.17 177.74 3mgo h ARG 97 N 7.90 0.59 -0.11 4.34 3.08 -1.96 0.13 114.38 128.34 3mgo h ARG 97 Ca -0.45 -0.04 0.00 0.00 0.07 0.00 0.00 59.98 59.57 3mgo h ARG 97 Cb 1.14 -0.13 0.00 0.00 0.08 0.00 0.00 29.97 31.06 3mgo h ARG 97 CO 0.63 0.39 0.00 -0.25 -1.07 0.00 0.00 179.97 179.67 3mgo n ASP 98 N -4.62 0.67 0.00 7.04 10.43 -1.26 -4.86 116.55 123.94 3mgo n ASP 98 Ca 0.21 -1.90 0.00 0.00 2.57 0.00 0.00 54.79 55.67 3mgo n ASP 98 Cb 0.62 -0.08 0.00 0.00 1.84 0.00 0.00 41.12 43.50 3mgo n ASP 98 CO 0.00 0.00 0.00 0.23 -1.07 0.00 0.00 177.20 176.36