#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 2.77 -0.03 2.02 -5.25 -1.26 -5.03 121.20 114.42 3mgo s ILE 1 Ca 0.00 0.72 -0.00 0.00 -0.99 0.00 0.00 60.65 60.37 3mgo s ILE 1 Cb 0.00 -3.43 0.03 0.00 2.95 0.00 0.00 42.46 42.01 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 -2.08 0.07 -0.10 0.37 -0.21 -1.26 -4.51 119.66 111.94 3mgo s GLN 2 Ca 0.54 0.20 0.04 0.00 0.02 0.00 0.00 55.36 56.15 3mgo s GLN 2 Cb -0.37 -0.39 0.00 0.00 1.00 0.00 0.00 33.01 33.25 3mgo s GLN 2 CO 0.48 -0.20 -0.22 1.03 -2.12 0.00 0.00 175.29 174.26 3mgo s ARG 3 N 1.32 2.81 0.30 2.91 0.52 0.07 -4.93 118.95 121.95 3mgo s ARG 3 Ca -0.06 -0.79 -0.29 0.00 -0.52 0.00 0.00 55.73 54.07 3mgo s ARG 3 Cb -0.13 -2.15 -0.10 0.00 0.52 0.00 0.00 34.95 33.09 3mgo s ARG 3 CO -0.03 0.14 1.14 -0.08 0.02 0.00 0.00 175.30 176.49 3mgo s THR 4 N 0.44 3.31 0.18 0.02 -1.32 -1.26 -1.63 115.64 115.39 3mgo s THR 4 Ca -0.17 1.30 -0.30 0.00 -1.21 0.00 0.00 61.69 61.31 3mgo s THR 4 Cb -0.17 -3.82 -0.08 0.00 -1.51 0.00 0.00 72.50 66.92 3mgo s THR 4 CO 0.07 0.29 1.20 -2.16 -2.21 0.00 0.00 174.62 171.81 3mgo s PRO 5 N -1.61 4.49 0.28 7.08 0.04 -1.26 -4.27 135.00 139.75 3mgo s PRO 5 Ca 0.47 1.88 -0.25 0.00 0.04 0.00 0.00 61.00 63.14 3mgo s PRO 5 Cb -0.33 -3.24 -0.09 0.00 0.04 0.00 0.00 34.50 30.88 3mgo s PRO 5 CO 0.43 -0.10 0.88 0.15 0.04 0.00 0.00 177.00 178.40 3mgo s LYS 6 N -0.22 4.53 -0.06 4.56 1.02 0.13 -4.88 119.74 124.82 3mgo s LYS 6 Ca 0.53 1.23 0.02 0.00 0.02 0.00 0.00 55.97 57.77 3mgo s LYS 6 Cb -0.33 -2.89 0.01 0.00 -0.52 0.00 0.00 37.83 34.11 3mgo s LYS 6 CO 0.37 0.34 -0.12 0.42 -0.92 0.00 0.00 175.35 175.44 3mgo s ILE 7 N -1.53 1.08 -0.07 2.17 1.01 -1.26 -1.90 121.20 120.71 3mgo s ILE 7 Ca 0.47 -0.46 0.01 0.00 0.00 0.00 0.00 60.65 60.66 3mgo s ILE 7 Cb -0.19 -0.99 0.02 0.00 0.01 0.00 0.00 42.46 41.31 3mgo s ILE 7 CO 0.24 0.34 -0.06 -1.10 0.00 0.00 0.00 174.94 174.36 3mgo s GLN 8 N 0.59 1.12 -0.15 2.79 -0.21 -0.58 -4.99 119.66 118.22 3mgo s GLN 8 Ca -0.13 -0.17 -0.02 0.00 0.02 0.00 0.00 55.36 55.06 3mgo s GLN 8 Cb -0.15 -1.12 -0.02 0.00 1.00 0.00 0.00 33.01 32.72 3mgo s GLN 8 CO 0.03 -0.12 -0.07 0.08 -2.12 0.00 0.00 175.29 173.09 3mgo s VAL 9 N 1.15 3.56 0.09 1.09 1.01 -1.26 -0.26 120.40 125.78 3mgo s VAL 9 Ca -0.07 -0.47 -0.26 0.00 0.00 0.00 0.00 61.98 61.18 3mgo s VAL 9 Cb -0.14 -2.54 0.08 0.00 0.00 0.00 0.00 36.38 33.78 3mgo s VAL 9 CO -0.01 0.50 0.88 -0.72 0.00 0.00 0.00 175.10 175.74 3mgo s TYR 10 N 0.44 -0.28 0.09 5.22 1.13 -0.23 -4.58 117.35 119.14 3mgo s TYR 10 Ca -0.06 0.06 -0.01 0.00 -1.41 0.00 0.00 57.07 55.65 3mgo s TYR 10 Cb -0.15 0.59 -0.04 0.00 -1.10 0.00 0.00 41.96 41.26 3mgo s TYR 10 CO 0.04 -0.72 0.26 -1.54 -2.51 0.00 0.00 175.55 171.08 3mgo s SER 11 N -2.70 6.38 0.11 -0.18 1.04 -1.26 0.84 113.70 117.93 3mgo s SER 11 Ca 0.08 0.33 -0.20 0.00 0.48 0.00 0.00 55.95 56.64 3mgo s SER 11 Cb -0.01 -1.98 -0.07 0.00 0.10 0.00 0.00 66.02 64.05 3mgo s SER 11 CO -0.04 0.12 1.72 -0.09 0.98 0.00 0.00 173.24 175.92 3mgo h ARG 12 N 2.86 0.29 -6.19 4.02 2.43 -1.56 -3.44 114.38 112.80 3mgo h ARG 12 Ca -0.46 -0.03 -0.54 0.00 -0.81 0.00 0.00 59.98 58.14 3mgo h ARG 12 Cb 1.17 -0.06 -0.08 0.00 -0.42 0.00 0.00 29.97 30.58 3mgo h ARG 12 CO 0.74 0.27 -0.60 -1.01 -1.51 0.00 0.00 179.97 177.86 3mgo s HIS 13 N -5.90 2.80 0.17 2.20 3.76 -1.26 -5.04 115.29 112.03 3mgo s HIS 13 Ca -0.13 -0.22 -0.33 0.00 -0.15 0.00 0.00 55.06 54.22 3mgo s HIS 13 Cb 0.08 -1.32 -0.15 0.00 1.11 0.00 0.00 32.58 32.30 3mgo s HIS 13 CO 0.70 0.55 1.36 -2.30 -0.85 0.00 0.00 174.74 174.20 3mgo n PRO 14 N -1.01 1.62 -1.85 8.40 -0.02 -1.26 -4.84 135.00 136.03 3mgo n PRO 14 Ca -0.06 0.58 -0.42 0.00 -2.02 0.00 0.00 63.50 61.58 3mgo n PRO 14 Cb 0.59 -2.21 -0.03 0.00 -0.02 0.00 0.00 33.50 31.83 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 0.24 3.64 -0.14 3.55 0.00 -1.26 -4.99 121.76 122.80 3mgo s ALA 15 Ca 0.75 1.18 -0.01 0.00 0.00 0.00 0.00 51.96 53.88 3mgo s ALA 15 Cb -0.78 -3.77 0.04 0.00 0.00 0.00 0.00 23.12 18.61 3mgo s ALA 15 CO 0.47 -1.36 -0.04 -1.21 0.00 0.00 0.00 175.76 173.62 3mgo s GLU 16 N 3.69 1.21 -0.03 0.00 2.02 -1.26 -5.11 118.70 119.22 3mgo s GLU 16 Ca 0.79 -0.31 -0.37 0.00 0.02 0.00 0.00 54.97 55.09 3mgo s GLU 16 Cb -0.39 -1.71 -0.15 0.00 0.10 0.00 0.00 34.13 31.98 3mgo s GLU 16 CO 0.35 -0.39 1.55 0.09 0.02 0.00 0.00 175.26 176.88 3mgo n ASN 17 N 4.97 2.27 0.00 -0.19 3.02 -1.26 -1.50 115.26 122.56 3mgo n ASN 17 Ca -0.11 1.09 0.00 0.00 -0.03 0.00 0.00 54.58 55.53 3mgo n ASN 17 Cb 0.49 -1.23 0.00 0.00 -0.61 0.00 0.00 39.78 38.43 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 3.35 0.76 3.39 7.41 0.00 -0.30 -5.00 105.19 114.80 3mgo n GLY 18 Ca 0.21 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.90 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 -0.48 3.16 0.53 1.61 1.02 -0.56 -5.00 119.74 120.01 3mgo s LYS 19 Ca 0.00 -0.69 -0.20 0.00 0.02 0.00 0.00 55.97 55.10 3mgo s LYS 19 Cb 0.00 -2.56 -0.08 0.00 -0.52 0.00 0.00 37.83 34.67 3mgo s LYS 19 CO 0.00 0.32 0.85 -1.13 -0.92 0.00 0.00 175.35 174.47 3mgo n SER 20 N 3.22 0.40 -2.32 2.83 3.41 -1.26 -4.14 113.62 115.75 3mgo n SER 20 Ca -0.18 0.86 -0.04 0.00 -0.26 0.00 0.00 58.87 59.26 3mgo n SER 20 Cb 0.53 -1.31 0.02 0.00 -0.26 0.00 0.00 64.21 63.18 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 0.02 -1.28 -4.01 4.04 2.85 0.85 -4.97 115.26 112.77 3mgo n ASN 21 Ca 0.12 -1.78 -0.26 0.00 -0.11 0.00 0.00 54.58 52.55 3mgo n ASN 21 Cb 0.44 2.10 -0.17 0.00 1.24 0.00 0.00 39.78 43.40 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 -4.02 1.59 -0.26 1.20 0.40 -1.26 -0.96 117.98 114.67 3mgo s PHE 22 Ca 0.13 -0.67 -0.22 0.00 -0.60 0.00 0.00 56.93 55.57 3mgo s PHE 22 Cb -0.02 -1.18 -0.01 0.00 0.51 0.00 0.00 43.02 42.31 3mgo s PHE 22 CO 0.05 -0.37 0.73 -1.17 0.70 0.00 0.00 175.22 175.16 3mgo s LEU 23 N 0.93 4.07 -0.08 -0.37 2.96 0.08 -1.23 118.68 125.04 3mgo s LEU 23 Ca -0.09 0.83 -0.01 0.00 -0.22 0.00 0.00 54.13 54.64 3mgo s LEU 23 Cb -0.15 -3.01 -0.03 0.00 0.50 0.00 0.00 46.19 43.50 3mgo s LEU 23 CO 0.00 -0.45 -0.03 0.20 -1.32 0.00 0.00 176.35 174.75 3mgo s ASN 24 N 1.43 4.94 -0.23 3.68 0.01 0.25 -1.91 114.94 123.11 3mgo s ASN 24 Ca 0.30 0.06 0.01 0.00 -0.71 0.00 0.00 52.86 52.52 3mgo s ASN 24 Cb -0.15 -1.33 0.06 0.00 0.41 0.00 0.00 41.25 40.24 3mgo s ASN 24 CO 0.08 0.37 -0.05 0.00 -1.51 0.00 0.00 177.10 175.99 3mgo s TYR 26 N 1.43 3.21 -0.13 0.00 5.04 0.64 -1.14 117.35 126.40 3mgo s TYR 26 Ca -0.05 -0.16 -0.00 0.00 -2.44 0.00 0.00 57.07 54.41 3mgo s TYR 26 Cb -0.18 -2.40 -0.02 0.00 0.35 0.00 0.00 41.96 39.71 3mgo s TYR 26 CO -0.06 -0.30 -0.12 0.14 -1.34 0.00 0.00 175.55 173.86 3mgo s VAL 27 N 1.71 3.14 0.23 3.14 -7.23 -0.27 -1.53 120.40 119.59 3mgo s VAL 27 Ca 0.06 -0.63 -0.11 0.00 -1.81 0.00 0.00 61.98 59.49 3mgo s VAL 27 Cb -0.17 -2.32 -0.01 0.00 0.56 0.00 0.00 36.38 34.44 3mgo s VAL 27 CO 0.09 0.53 0.42 -0.94 -0.31 0.00 0.00 175.10 174.89 3mgo s SER 28 N 0.27 -0.05 -0.89 4.85 1.04 -0.80 0.11 113.70 118.22 3mgo s SER 28 Ca -0.09 -0.99 0.00 0.00 0.48 0.00 0.00 55.95 55.36 3mgo s SER 28 Cb -0.15 0.55 0.00 0.00 0.10 0.00 0.00 66.02 66.51 3mgo s SER 28 CO 0.05 -1.08 0.00 0.61 0.98 0.00 0.00 173.24 173.80 3mgo n GLY 29 N -0.35 1.00 3.85 7.32 0.00 -0.57 0.17 105.19 116.61 3mgo n GLY 29 Ca -0.02 -0.44 -0.22 0.00 0.00 0.00 0.00 46.02 45.35 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 -2.21 3.16 -0.29 1.61 -0.71 -1.20 -4.31 117.98 114.03 3mgo s PHE 30 Ca 0.00 -0.11 -0.21 0.00 -1.04 0.00 0.00 56.93 55.57 3mgo s PHE 30 Cb 0.00 -1.46 0.13 0.00 -1.21 0.00 0.00 43.02 40.48 3mgo s PHE 30 CO 0.00 0.48 1.01 -1.58 -1.34 0.00 0.00 175.22 173.79 3mgo s HIS 31 N -2.12 -0.52 0.00 3.49 2.46 -0.64 -1.41 115.29 116.55 3mgo s HIS 31 Ca 0.34 1.14 0.00 0.00 0.47 0.00 0.00 55.06 57.01 3mgo s HIS 31 Cb -0.08 0.37 0.00 0.00 -0.13 0.00 0.00 32.58 32.74 3mgo s HIS 31 CO 0.26 -0.25 0.00 -0.35 -2.47 0.00 0.00 174.74 171.93 3mgo n PRO 32 N 2.88 -0.69 0.17 2.88 -0.04 -1.26 -0.75 135.00 138.20 3mgo n PRO 32 Ca -0.15 0.00 0.10 0.00 -0.04 0.00 0.00 63.50 63.41 3mgo n PRO 32 Cb 0.57 0.00 0.09 0.00 -0.04 0.00 0.00 33.50 34.12 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 -0.76 0.00 -2.38 3.54 4.64 -2.00 -3.45 113.55 113.14 3mgo h SER 33 Ca 0.00 0.00 -0.54 0.00 -0.47 0.00 0.00 61.79 60.78 3mgo h SER 33 Cb 0.00 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 62.12 3mgo h SER 33 CO 0.00 0.11 1.16 0.47 -0.87 0.00 0.00 176.83 177.69 3mgo n ASP 34 N -3.01 4.02 -3.56 4.97 10.43 -1.26 -4.95 116.55 123.20 3mgo n ASP 34 Ca 0.02 0.95 -0.16 0.00 2.57 0.00 0.00 54.79 58.17 3mgo n ASP 34 Cb 0.58 -1.52 -0.06 0.00 1.84 0.00 0.00 41.12 41.96 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 3.57 0.00 -0.17 0.53 2.07 -1.26 -4.66 121.20 121.28 3mgo s ILE 35 Ca 0.86 0.00 -0.01 0.00 -1.41 0.00 0.00 60.65 60.09 3mgo s ILE 35 Cb -0.49 -1.00 0.00 0.00 0.13 0.00 0.00 42.46 41.10 3mgo s ILE 35 CO 0.41 0.00 -0.14 -1.61 -1.91 0.00 0.00 174.94 171.69 3mgo s GLU 36 N -0.66 3.21 -0.09 3.50 2.02 -0.38 -4.99 118.70 121.30 3mgo s GLU 36 Ca -0.07 -0.73 0.00 0.00 0.02 0.00 0.00 54.97 54.19 3mgo s GLU 36 Cb -0.02 -2.70 0.02 0.00 0.10 0.00 0.00 34.13 31.53 3mgo s GLU 36 CO 0.06 -0.07 -0.07 0.08 0.02 0.00 0.00 175.26 175.28 3mgo s VAL 37 N 1.05 0.90 0.00 2.63 1.01 -1.26 -0.29 120.40 124.45 3mgo s VAL 37 Ca -0.01 -0.25 0.06 0.00 0.00 0.00 0.00 61.98 61.78 3mgo s VAL 37 Cb -0.15 -0.92 -0.02 0.00 0.00 0.00 0.00 36.38 35.30 3mgo s VAL 37 CO -0.03 0.34 -0.19 -1.81 0.00 0.00 0.00 175.10 173.40 3mgo s ASP 38 N 1.46 2.25 -0.21 3.32 1.01 0.60 -4.98 116.67 120.11 3mgo s ASP 38 Ca -0.01 -0.39 -0.12 0.00 0.71 0.00 0.00 52.55 52.75 3mgo s ASP 38 Cb -0.13 -0.23 -0.05 0.00 1.01 0.00 0.00 42.92 43.52 3mgo s ASP 38 CO -0.05 0.21 0.22 -0.76 0.21 0.00 0.00 175.17 175.00 3mgo s LEU 39 N -0.65 4.17 -0.05 1.23 1.02 -1.26 -0.06 118.68 123.08 3mgo s LEU 39 Ca 0.07 0.28 -0.01 0.00 0.02 0.00 0.00 54.13 54.49 3mgo s LEU 39 Cb -0.08 -2.22 -0.03 0.00 0.02 0.00 0.00 46.19 43.88 3mgo s LEU 39 CO -0.00 0.08 0.01 -0.76 0.02 0.00 0.00 176.35 175.70 3mgo s LEU 40 N 0.82 3.62 -0.32 1.79 1.43 0.78 0.34 118.68 127.13 3mgo s LEU 40 Ca 0.11 0.10 0.02 0.00 -1.03 0.00 0.00 54.13 53.32 3mgo s LEU 40 Cb -0.13 -1.96 0.10 0.00 0.03 0.00 0.00 46.19 44.23 3mgo s LEU 40 CO 0.03 0.33 0.07 -0.75 0.23 0.00 0.00 176.35 176.26 3mgo s LYS 41 N -1.24 1.12 -1.25 1.70 2.20 0.16 -2.10 119.74 120.33 3mgo s LYS 41 Ca 0.17 -1.48 -0.04 0.00 -0.36 0.00 0.00 55.97 54.26 3mgo s LYS 41 Cb -0.11 -2.62 0.00 0.00 -1.51 0.00 0.00 37.83 33.59 3mgo s LYS 41 CO 0.07 -0.95 0.54 0.09 -0.36 0.00 0.00 175.35 174.74 3mgo n ASN 42 N 4.54 -5.32 0.00 1.43 3.02 0.05 -2.72 115.26 116.26 3mgo n ASN 42 Ca 0.01 -0.25 0.00 0.00 -0.03 0.00 0.00 54.58 54.30 3mgo n ASN 42 Cb 0.42 -4.14 0.00 0.00 -0.61 0.00 0.00 39.78 35.45 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 -1.42 3.01 3.70 7.41 0.00 -1.26 -5.02 105.19 111.61 3mgo n GLY 43 Ca -0.08 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.53 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 -0.19 4.45 0.45 1.61 2.02 -1.10 -4.98 118.70 120.95 3mgo s GLU 44 Ca 0.00 1.10 -0.24 0.00 0.02 0.00 0.00 54.97 55.85 3mgo s GLU 44 Cb 0.00 -3.48 -0.08 0.00 0.10 0.00 0.00 34.13 30.67 3mgo s GLU 44 CO 0.00 -0.07 1.19 -0.98 0.02 0.00 0.00 175.26 175.43 3mgo s ARG 45 N 1.18 3.80 0.00 1.61 1.70 -1.26 0.39 118.95 126.37 3mgo s ARG 45 Ca 0.43 1.86 -0.15 0.00 -0.47 0.00 0.00 55.73 57.40 3mgo s ARG 45 Cb -0.19 -2.49 -0.06 0.00 -0.57 0.00 0.00 34.95 31.64 3mgo s ARG 45 CO 0.20 -0.54 0.42 0.42 -1.08 0.00 0.00 175.30 174.72 3mgo s ILE 46 N -1.47 5.01 -0.10 4.99 1.01 0.15 -4.84 121.20 125.95 3mgo s ILE 46 Ca 0.62 0.86 -0.09 0.00 0.00 0.00 0.00 60.65 62.05 3mgo s ILE 46 Cb -0.31 -3.72 -0.27 0.00 0.01 0.00 0.00 42.46 38.16 3mgo s ILE 46 CO 0.38 0.57 0.45 -0.33 0.00 0.00 0.00 174.94 176.01 3mgo h GLU 47 N 4.73 0.30 -3.14 2.79 5.08 -1.95 -3.40 114.58 118.99 3mgo h GLU 47 Ca -0.51 -0.51 -0.69 0.00 -1.00 0.00 0.00 59.36 56.65 3mgo h GLU 47 Cb 1.22 0.19 -0.01 0.00 0.50 0.00 0.00 28.75 30.65 3mgo h GLU 47 CO 0.62 1.24 3.52 1.17 -1.00 0.00 0.00 179.01 184.57 3mgo n LYS 48 N -3.55 3.66 -4.27 2.33 3.00 -1.26 -4.89 118.16 113.18 3mgo n LYS 48 Ca -0.30 -2.45 -0.34 0.00 -0.00 0.00 0.00 58.31 55.22 3mgo n LYS 48 Cb 1.04 -2.87 -0.15 0.00 0.00 0.00 0.00 35.03 33.06 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 1.91 2.84 0.30 3.15 1.01 -1.26 -4.68 120.40 123.67 3mgo s VAL 49 Ca 0.63 -0.69 0.06 0.00 0.00 0.00 0.00 61.98 61.98 3mgo s VAL 49 Cb 0.17 -2.23 -0.02 0.00 0.00 0.00 0.00 36.38 34.30 3mgo s VAL 49 CO -0.07 0.49 0.42 -1.61 0.00 0.00 0.00 175.10 174.33 3mgo s GLU 50 N 1.07 3.18 0.01 2.72 2.02 -0.68 -4.94 118.70 122.08 3mgo s GLU 50 Ca -0.00 -0.96 -0.06 0.00 0.02 0.00 0.00 54.97 53.97 3mgo s GLU 50 Cb -0.15 -2.81 -0.00 0.00 0.10 0.00 0.00 34.13 31.27 3mgo s GLU 50 CO -0.03 0.18 0.10 -3.38 0.02 0.00 0.00 175.26 172.15 3mgo s HIS 51 N -2.13 0.10 1.10 1.61 -3.43 -1.26 -0.97 115.29 110.31 3mgo s HIS 51 Ca 0.41 -0.24 -0.14 0.00 -0.80 0.00 0.00 55.06 54.29 3mgo s HIS 51 Cb -0.09 -0.08 0.24 0.00 -1.43 0.00 0.00 32.58 31.22 3mgo s HIS 51 CO 0.30 -0.27 1.07 -1.54 -2.00 0.00 0.00 174.74 172.30 3mgo s SER 52 N -1.43 1.72 0.20 7.38 1.04 0.01 -4.98 113.70 117.64 3mgo s SER 52 Ca -0.15 1.16 -0.30 0.00 0.48 0.00 0.00 55.95 57.15 3mgo s SER 52 Cb -0.08 -1.80 -0.08 0.00 0.10 0.00 0.00 66.02 64.16 3mgo s SER 52 CO 0.01 -3.69 0.99 -1.81 0.98 0.00 0.00 173.24 169.71 3mgo s ASP 53 N -3.25 7.51 -0.08 7.02 1.01 -1.26 -4.74 116.67 122.87 3mgo s ASP 53 Ca 0.67 1.96 -0.36 0.00 0.71 0.00 0.00 52.55 55.54 3mgo s ASP 53 Cb -0.19 -2.61 -0.13 0.00 1.01 0.00 0.00 42.92 41.00 3mgo s ASP 53 CO 0.59 0.01 1.76 -0.11 0.21 0.00 0.00 175.17 177.64 3mgo n LEU 54 N 1.94 3.02 -4.24 1.23 7.94 -1.26 -4.94 117.00 120.69 3mgo n LEU 54 Ca -0.00 1.02 -0.15 0.00 -1.11 0.00 0.00 56.01 55.78 3mgo n LEU 54 Cb 0.47 -1.31 -0.09 0.00 0.53 0.00 0.00 43.42 43.01 3mgo n LEU 54 CO 0.51 -0.25 -0.21 -0.55 -1.11 0.00 0.00 177.39 175.79 3mgo s SER 55 N 3.21 0.70 0.10 1.96 0.15 -1.24 -5.05 113.70 113.53 3mgo s SER 55 Ca 0.91 -1.50 -0.03 0.00 0.70 0.00 0.00 55.95 56.04 3mgo s SER 55 Cb -0.80 0.41 -0.03 0.00 -1.71 0.00 0.00 66.02 63.89 3mgo s SER 55 CO 0.52 -0.89 0.07 0.72 1.20 0.00 0.00 173.24 174.86 3mgo s PHE 56 N -3.92 0.62 0.81 3.44 -0.12 -1.26 -1.27 117.98 116.28 3mgo s PHE 56 Ca 0.39 -1.06 -0.05 0.00 -0.05 0.00 0.00 56.93 56.16 3mgo s PHE 56 Cb 0.06 -0.36 0.16 0.00 -0.63 0.00 0.00 43.02 42.25 3mgo s PHE 56 CO 0.16 -0.50 1.11 -1.12 -0.05 0.00 0.00 175.22 174.82 3mgo s SER 57 N -2.98 3.85 0.38 1.98 0.01 0.41 -4.92 113.70 112.43 3mgo s SER 57 Ca 0.16 -0.29 0.09 0.00 1.31 0.00 0.00 55.95 57.22 3mgo s SER 57 Cb 0.07 0.08 0.85 0.00 0.21 0.00 0.00 66.02 67.23 3mgo s SER 57 CO -0.04 -2.21 1.92 0.50 0.41 0.00 0.00 173.24 173.82 3mgo h LYS 58 N -0.90 0.63 -0.58 12.44 3.64 -2.03 -0.23 116.57 129.54 3mgo h LYS 58 Ca -0.37 -0.04 0.00 0.00 -1.27 0.00 0.00 60.65 58.97 3mgo h LYS 58 Cb 1.25 -0.14 0.00 0.00 -0.41 0.00 0.00 32.23 32.93 3mgo h LYS 58 CO 0.37 0.41 0.00 -0.40 -2.27 0.00 0.00 179.45 177.56 3mgo n ASP 59 N -4.51 1.85 0.00 4.20 5.75 -1.26 -4.88 116.55 117.70 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 0.38 -0.37 0.00 0.00 -1.03 0.00 0.00 41.12 40.10 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 -2.71 2.11 7.02 -0.10 -5.00 117.44 118.93 3mgo n TRP 60 Ca 0.08 0.00 -0.40 0.00 -1.02 0.00 0.00 57.50 56.16 3mgo n TRP 60 Cb 0.37 -0.16 -0.06 0.00 -2.42 0.00 0.00 31.31 29.04 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 -3.21 7.58 0.62 -0.99 1.04 -1.26 -4.69 113.70 112.79 3mgo s SER 61 Ca 0.00 1.98 -0.11 0.00 0.48 0.00 0.00 55.95 58.30 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 0.10 1.03 -0.36 0.98 0.00 0.00 173.24 174.99 3mgo s PHE 62 N -1.06 3.57 -0.03 5.02 0.08 -0.50 -0.45 117.98 124.61 3mgo s PHE 62 Ca 0.42 1.31 -0.07 0.00 0.12 0.00 0.00 56.93 58.71 3mgo s PHE 62 Cb -0.27 -2.74 0.01 0.00 -0.57 0.00 0.00 43.02 39.45 3mgo s PHE 62 CO 0.33 -0.71 0.16 1.52 -0.10 0.00 0.00 175.22 176.42 3mgo s TYR 63 N -3.12 -0.07 -0.01 0.36 -0.85 -0.40 -1.51 117.35 111.74 3mgo s TYR 63 Ca 0.56 0.15 -0.02 0.00 -0.52 0.00 0.00 57.07 57.24 3mgo s TYR 63 Cb -0.11 0.01 -0.00 0.00 0.38 0.00 0.00 41.96 42.23 3mgo s TYR 63 CO 0.52 -0.21 0.04 -0.51 -1.52 0.00 0.00 175.55 173.87 3mgo s LEU 64 N -0.75 1.89 -0.29 -3.49 1.43 0.12 -3.61 118.68 113.98 3mgo s LEU 64 Ca -0.08 -0.04 -0.04 0.00 -1.03 0.00 0.00 54.13 52.94 3mgo s LEU 64 Cb -0.05 0.17 0.03 0.00 0.03 0.00 0.00 46.19 46.37 3mgo s LEU 64 CO 0.01 -0.09 0.03 -0.22 0.23 0.00 0.00 176.35 176.31 3mgo s LEU 65 N -0.33 3.77 -0.04 1.79 2.96 -1.26 -1.12 118.68 124.45 3mgo s LEU 65 Ca -0.04 -0.95 -0.11 0.00 -0.22 0.00 0.00 54.13 52.81 3mgo s LEU 65 Cb -0.03 -1.79 -0.05 0.00 0.50 0.00 0.00 46.19 44.83 3mgo s LEU 65 CO -0.00 -0.22 0.29 -0.31 -1.32 0.00 0.00 176.35 174.80 3mgo s TYR 66 N 1.38 3.66 0.04 5.38 1.51 -0.29 -0.81 117.35 128.23 3mgo s TYR 66 Ca -0.00 0.77 -0.21 0.00 -1.01 0.00 0.00 57.07 56.62 3mgo s TYR 66 Cb -0.18 -2.13 0.05 0.00 -0.11 0.00 0.00 41.96 39.59 3mgo s TYR 66 CO -0.00 0.67 0.48 1.52 -1.11 0.00 0.00 175.55 177.11 3mgo s TYR 67 N -1.10 -0.37 0.02 2.71 1.13 -0.15 -0.20 117.35 119.40 3mgo s TYR 67 Ca 0.21 0.41 -0.19 0.00 -1.41 0.00 0.00 57.07 56.09 3mgo s TYR 67 Cb -0.14 0.29 0.04 0.00 -1.10 0.00 0.00 41.96 41.04 3mgo s TYR 67 CO 0.10 -0.60 0.42 -0.08 -2.51 0.00 0.00 175.55 172.88 3mgo s THR 68 N -2.34 0.05 -0.08 -3.49 -1.32 -0.80 -1.68 115.64 105.98 3mgo s THR 68 Ca -0.06 -0.41 -0.30 0.00 -1.21 0.00 0.00 61.69 59.71 3mgo s THR 68 Cb -0.01 -0.88 -0.02 0.00 -1.51 0.00 0.00 72.50 70.08 3mgo s THR 68 CO -0.01 -0.23 1.02 -0.70 -2.21 0.00 0.00 174.62 172.49 3mgo s GLU 69 N -2.08 4.44 0.11 7.08 2.12 -1.26 -0.74 118.70 128.36 3mgo s GLU 69 Ca -0.08 1.42 -0.08 0.00 0.36 0.00 0.00 54.97 56.59 3mgo s GLU 69 Cb -0.02 -3.53 -0.00 0.00 0.26 0.00 0.00 34.13 30.84 3mgo s GLU 69 CO 0.00 -0.27 0.20 -0.59 -0.54 0.00 0.00 175.26 174.07 3mgo s PHE 70 N 1.82 0.23 -0.28 5.30 -0.71 -0.13 -4.91 117.98 119.30 3mgo s PHE 70 Ca 0.50 -0.65 0.01 0.00 -1.04 0.00 0.00 56.93 55.75 3mgo s PHE 70 Cb -0.19 -0.08 0.08 0.00 -1.21 0.00 0.00 43.02 41.62 3mgo s PHE 70 CO 0.20 -0.58 0.01 0.99 -1.34 0.00 0.00 175.22 174.51 3mgo s THR 71 N -3.89 1.56 0.55 -4.49 2.01 -1.26 -0.10 115.64 110.02 3mgo s THR 71 Ca 0.08 -1.58 -0.21 0.00 0.31 0.00 0.00 61.69 60.30 3mgo s THR 71 Cb 0.05 -2.01 -0.05 0.00 0.01 0.00 0.00 72.50 70.50 3mgo s THR 71 CO -0.08 -0.39 1.26 -2.84 -0.69 0.00 0.00 174.62 171.88 3mgo s PRO 72 N 1.32 3.17 0.00 4.92 0.02 -1.26 -4.77 135.00 138.39 3mgo s PRO 72 Ca 0.03 1.99 0.00 0.00 0.02 0.00 0.00 61.00 63.04 3mgo s PRO 72 Cb -0.18 -2.15 0.00 0.00 0.02 0.00 0.00 34.50 32.19 3mgo s PRO 72 CO -0.12 -1.10 0.00 0.25 -0.33 0.00 0.00 177.00 175.71 3mgo n THR 73 N -1.17 0.00 0.08 0.99 -2.24 -1.26 -1.15 114.28 109.53 3mgo n THR 73 Ca 0.11 0.00 -0.22 0.00 -2.27 0.00 0.00 64.05 61.68 3mgo n THR 73 Cb 0.47 0.00 -0.15 0.00 -2.10 0.00 0.00 70.33 68.56 3mgo n THR 73 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 3mgo h GLU 74 N 0.00 0.41 0.09 -0.78 5.08 -1.99 -3.39 114.58 114.00 3mgo h GLU 74 Ca 0.00 -0.66 -0.33 0.00 -1.00 0.00 0.00 59.36 57.37 3mgo h GLU 74 Cb 0.00 0.24 -0.02 0.00 0.50 0.00 0.00 28.75 29.47 3mgo h GLU 74 CO 0.00 1.31 -1.82 1.57 -1.00 0.00 0.00 179.01 179.07 3mgo h LYS 75 N -0.15 0.19 -6.40 2.33 -0.00 -2.03 -3.47 116.57 107.05 3mgo h LYS 75 Ca -0.18 -0.33 -0.62 0.00 -0.00 0.00 0.00 60.65 59.53 3mgo h LYS 75 Cb 1.80 0.12 0.05 0.00 -0.00 0.00 0.00 32.23 34.20 3mgo h LYS 75 CO 0.20 0.99 0.79 -0.25 -0.00 0.00 0.00 179.45 181.18 3mgo n ASP 76 N -3.35 2.84 -4.80 7.07 8.00 -1.26 -4.99 116.55 120.05 3mgo n ASP 76 Ca -0.24 1.07 -0.35 0.00 0.71 0.00 0.00 54.79 55.98 3mgo n ASP 76 Cb 1.05 -1.35 -0.07 0.00 -0.02 0.00 0.00 41.12 40.73 3mgo n ASP 76 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 3mgo s GLU 77 N 1.59 3.20 0.11 -1.24 0.41 -1.26 -4.81 118.70 116.70 3mgo s GLU 77 Ca 0.84 -0.34 0.06 0.00 -0.41 0.00 0.00 54.97 55.11 3mgo s GLU 77 Cb -0.76 -2.97 -0.04 0.00 -1.78 0.00 0.00 34.13 28.59 3mgo s GLU 77 CO 0.44 0.70 -0.15 0.71 -0.49 0.00 0.00 175.26 176.47 3mgo s TYR 78 N -1.09 1.42 0.20 1.61 1.51 -1.26 -0.77 117.35 118.97 3mgo s TYR 78 Ca 0.19 -0.52 -0.21 0.00 -1.01 0.00 0.00 57.07 55.52 3mgo s TYR 78 Cb -0.12 -0.75 0.05 0.00 -0.11 0.00 0.00 41.96 41.02 3mgo s TYR 78 CO 0.09 0.14 0.62 0.00 -1.11 0.00 0.00 175.55 175.28 3mgo s ALA 79 N -1.87 -1.33 -0.15 3.71 0.00 -0.89 -0.09 121.76 121.13 3mgo s ALA 79 Ca 0.07 0.08 0.01 0.00 0.00 0.00 0.00 51.96 52.12 3mgo s ALA 79 Cb -0.06 0.87 0.00 0.00 0.00 0.00 0.00 23.12 23.93 3mgo s ALA 79 CO 0.03 -0.86 -0.18 0.00 0.00 0.00 0.00 175.76 174.76 3mgo s ARG 81 N 0.87 3.52 -0.11 0.00 3.52 0.91 -1.29 118.95 126.38 3mgo s ARG 81 Ca -0.05 -0.59 0.04 0.00 -0.13 0.00 0.00 55.73 55.00 3mgo s ARG 81 Cb -0.15 -3.56 0.00 0.00 -1.56 0.00 0.00 34.95 29.68 3mgo s ARG 81 CO -0.02 -0.33 -0.24 0.08 -0.81 0.00 0.00 175.30 173.98 3mgo s VAL 82 N 1.65 2.05 -0.01 7.11 1.01 -0.18 -0.30 120.40 131.74 3mgo s VAL 82 Ca 0.06 -1.01 0.07 0.00 0.00 0.00 0.00 61.98 61.10 3mgo s VAL 82 Cb -0.16 -1.78 -0.02 0.00 0.00 0.00 0.00 36.38 34.42 3mgo s VAL 82 CO 0.07 0.56 -0.23 0.21 0.00 0.00 0.00 175.10 175.70 3mgo s ASN 83 N 0.42 2.74 0.05 3.32 2.47 0.61 -0.48 114.94 124.07 3mgo s ASN 83 Ca -0.17 -0.43 -0.25 0.00 0.42 0.00 0.00 52.86 52.43 3mgo s ASN 83 Cb -0.18 -0.30 0.06 0.00 -1.45 0.00 0.00 41.25 39.39 3mgo s ASN 83 CO 0.07 0.28 0.59 -2.28 -3.72 0.00 0.00 177.10 172.04 3mgo s HIS 84 N -0.56 -0.53 0.66 0.43 5.65 -1.26 -1.25 115.29 118.43 3mgo s HIS 84 Ca 0.09 0.63 0.38 0.00 0.25 0.00 0.00 55.06 56.41 3mgo s HIS 84 Cb -0.09 0.43 2.10 0.00 -1.18 0.00 0.00 32.58 33.84 3mgo s HIS 84 CO -0.01 -0.70 2.20 -0.24 -0.65 0.00 0.00 174.74 175.35 3mgo h VAL 85 N 2.61 0.04 -0.01 0.89 3.04 -1.95 0.14 116.25 121.01 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 1.22 0.87 0.00 0.00 -2.01 0.00 0.00 31.29 31.37 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 -3.07 0.00 -4.30 3.17 -2.24 -1.26 -4.79 114.28 101.79 3mgo n THR 86 Ca -0.02 -0.18 -0.34 0.00 -2.27 0.00 0.00 64.05 61.24 3mgo n THR 86 Cb 0.19 0.23 -0.14 0.00 -2.10 0.00 0.00 70.33 68.50 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 2.71 0.46 3.22 1.43 0.47 -4.93 118.68 120.03 3mgo s LEU 87 Ca 0.40 -0.40 0.17 0.00 -1.03 0.00 0.00 54.13 53.28 3mgo s LEU 87 Cb 0.21 -1.65 1.08 0.00 0.03 0.00 0.00 46.19 45.86 3mgo s LEU 87 CO 0.35 0.06 1.99 0.77 0.23 0.00 0.00 176.35 179.75 3mgo h SER 88 N 7.50 0.00 -4.68 2.29 4.64 -1.87 -3.44 113.55 118.00 3mgo h SER 88 Ca -0.36 0.00 -0.15 0.00 -0.47 0.00 0.00 61.79 60.82 3mgo h SER 88 Cb 1.18 0.00 -0.22 0.00 -0.31 0.00 0.00 62.40 63.05 3mgo h SER 88 CO 0.59 0.19 -0.44 0.00 -0.87 0.00 0.00 176.83 176.31 3mgo s GLN 89 N -4.46 0.47 0.13 4.77 -2.07 -1.26 -5.13 119.66 112.10 3mgo s GLN 89 Ca -0.03 -0.17 -0.35 0.00 -1.82 0.00 0.00 55.36 52.98 3mgo s GLN 89 Cb 0.15 0.20 -0.15 0.00 -1.09 0.00 0.00 33.01 32.12 3mgo s GLN 89 CO 0.67 -0.11 1.45 -2.30 -1.32 0.00 0.00 175.29 173.69 3mgo n PRO 90 N 1.80 1.66 -3.21 9.60 -0.02 -1.26 -4.94 135.00 138.63 3mgo n PRO 90 Ca -0.20 0.60 -0.39 0.00 -2.02 0.00 0.00 63.50 61.49 3mgo n PRO 90 Cb 0.56 -2.30 -0.06 0.00 -0.02 0.00 0.00 33.50 31.69 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 0.64 4.27 -0.23 -0.52 2.20 0.37 -4.88 119.74 121.58 3mgo s LYS 91 Ca 0.81 0.53 -0.07 0.00 -0.36 0.00 0.00 55.97 56.88 3mgo s LYS 91 Cb -0.81 -3.52 -0.03 0.00 -1.51 0.00 0.00 37.83 31.96 3mgo s LYS 91 CO 0.43 -0.06 0.06 0.42 -0.36 0.00 0.00 175.35 175.83 3mgo s ILE 92 N 1.33 4.31 -0.23 5.43 -1.09 -1.26 -1.01 121.20 128.68 3mgo s ILE 92 Ca 0.27 -0.18 0.00 0.00 -2.23 0.00 0.00 60.65 58.52 3mgo s ILE 92 Cb -0.16 -3.00 0.03 0.00 -1.58 0.00 0.00 42.46 37.76 3mgo s ILE 92 CO 0.11 0.37 -0.10 -0.69 -1.23 0.00 0.00 174.94 173.39 3mgo s VAL 93 N 1.35 2.52 0.46 2.92 1.01 -0.41 -4.95 120.40 123.30 3mgo s VAL 93 Ca 0.05 -1.14 -0.23 0.00 0.00 0.00 0.00 61.98 60.66 3mgo s VAL 93 Cb -0.15 -2.28 -0.07 0.00 0.00 0.00 0.00 36.38 33.88 3mgo s VAL 93 CO 0.03 0.23 1.17 -0.54 0.00 0.00 0.00 175.10 175.98 3mgo s LYS 94 N 1.27 3.77 -0.14 2.72 1.02 -1.26 -0.51 119.74 126.61 3mgo s LYS 94 Ca -0.01 1.78 -0.29 0.00 0.02 0.00 0.00 55.97 57.47 3mgo s LYS 94 Cb -0.17 -2.42 -0.01 0.00 -0.52 0.00 0.00 37.83 34.72 3mgo s LYS 94 CO -0.07 -0.55 1.05 -0.46 -0.92 0.00 0.00 175.35 174.40 3mgo s TRP 95 N -1.54 3.41 -0.21 3.18 -0.00 0.87 -4.88 118.94 119.76 3mgo s TRP 95 Ca 0.63 1.50 -0.03 0.00 -0.00 0.00 0.00 56.10 58.20 3mgo s TRP 95 Cb -0.29 -3.25 -0.01 0.00 -0.00 0.00 0.00 33.47 29.93 3mgo s TRP 95 CO 0.35 -0.47 -0.06 0.34 -0.00 0.00 0.00 176.95 177.11 3mgo s ASP 96 N 1.20 4.18 0.47 5.86 -1.08 -1.26 -4.75 116.67 121.29 3mgo s ASP 96 Ca 0.48 -0.41 0.22 0.00 -0.52 0.00 0.00 52.55 52.32 3mgo s ASP 96 Cb -0.18 -1.71 1.24 0.00 -1.46 0.00 0.00 42.92 40.81 3mgo s ASP 96 CO 0.15 -0.01 1.90 0.03 0.52 0.00 0.00 175.17 177.76 3mgo h ARG 97 N 8.03 0.22 -0.47 4.34 3.08 -1.95 0.20 114.38 127.83 3mgo h ARG 97 Ca -0.41 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 59.62 3mgo h ARG 97 Cb 1.16 -0.05 0.00 0.00 0.08 0.00 0.00 29.97 31.16 3mgo h ARG 97 CO 0.61 0.15 0.00 -0.25 -1.07 0.00 0.00 179.97 179.40 3mgo n ASP 98 N -4.42 2.44 0.00 7.04 10.43 -1.26 -4.80 116.55 125.99 3mgo n ASP 98 Ca 0.16 -2.07 0.00 0.00 2.57 0.00 0.00 54.79 55.45 3mgo n ASP 98 Cb 0.72 -0.32 0.00 0.00 1.84 0.00 0.00 41.12 43.35 3mgo n ASP 98 CO 0.00 0.00 0.00 0.23 -1.07 0.00 0.00 177.20 176.36