#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jgd s ILE 1 N 0.00 0.75 -0.05 1.12 -4.36 -1.26 -5.14 121.20 112.26 1jgd s ILE 1 Ca 0.00 -1.99 0.03 0.00 -0.26 0.00 0.00 60.65 58.43 1jgd s ILE 1 Cb 0.00 -2.14 0.01 0.00 1.25 0.00 0.00 42.46 41.57 1jgd s ILE 1 CO 0.00 -0.46 -0.13 -1.10 0.24 0.00 0.00 174.94 173.48 1jgd s GLN 2 N -3.90 1.65 -0.06 0.37 -1.52 -1.26 -4.37 119.66 110.57 1jgd s GLN 2 Ca 0.24 -0.46 -0.00 0.00 -1.95 0.00 0.00 55.36 53.19 1jgd s GLN 2 Cb 0.06 -1.39 0.02 0.00 -0.22 0.00 0.00 33.01 31.48 1jgd s GLN 2 CO 0.05 0.10 -0.03 1.03 -0.25 0.00 0.00 175.29 176.19 1jgd s ARG 3 N 0.41 0.78 0.39 2.91 0.52 0.20 -4.91 118.95 119.25 1jgd s ARG 3 Ca -0.10 -0.02 -0.23 0.00 -0.52 0.00 0.00 55.73 54.86 1jgd s ARG 3 Cb -0.14 -0.95 -0.10 0.00 0.52 0.00 0.00 34.95 34.29 1jgd s ARG 3 CO 0.03 -0.19 0.97 -0.08 0.02 0.00 0.00 175.30 176.05 1jgd s THR 4 N 1.44 4.15 0.33 0.02 -1.32 -1.26 -1.22 115.64 117.79 1jgd s THR 4 Ca -0.03 1.56 -0.27 0.00 -1.21 0.00 0.00 61.69 61.73 1jgd s THR 4 Cb -0.13 -3.76 -0.09 0.00 -1.51 0.00 0.00 72.50 67.01 1jgd s THR 4 CO -0.03 -0.08 1.12 -2.16 -2.21 0.00 0.00 174.62 171.26 1jgd s PRO 5 N -2.63 4.40 0.37 7.08 0.04 -1.26 -4.37 135.00 138.63 1jgd s PRO 5 Ca 0.57 1.79 -0.15 0.00 0.04 0.00 0.00 61.00 63.25 1jgd s PRO 5 Cb -0.16 -2.95 -0.09 0.00 0.04 0.00 0.00 34.50 31.35 1jgd s PRO 5 CO 0.20 0.00 0.80 0.15 0.04 0.00 0.00 177.00 178.19 1jgd s LYS 6 N -1.85 4.01 -0.02 4.56 1.02 -0.00 -4.90 119.74 122.55 1jgd s LYS 6 Ca 0.50 0.74 0.01 0.00 0.02 0.00 0.00 55.97 57.24 1jgd s LYS 6 Cb -0.30 -2.36 0.02 0.00 -0.52 0.00 0.00 37.83 34.67 1jgd s LYS 6 CO 0.39 0.06 -0.02 0.42 -0.92 0.00 0.00 175.35 175.28 1jgd s ILE 7 N -2.13 0.25 -0.03 2.17 1.01 -1.26 -1.83 121.20 119.39 1jgd s ILE 7 Ca 0.56 -0.02 0.03 0.00 0.00 0.00 0.00 60.65 61.22 1jgd s ILE 7 Cb -0.10 -0.29 -0.00 0.00 0.01 0.00 0.00 42.46 42.08 1jgd s ILE 7 CO 0.20 0.13 -0.13 -1.10 0.00 0.00 0.00 174.94 174.04 1jgd s GLN 8 N 0.63 1.25 -0.07 2.79 -0.21 -0.23 -4.98 119.66 118.85 1jgd s GLN 8 Ca -0.07 -0.45 0.05 0.00 0.02 0.00 0.00 55.36 54.91 1jgd s GLN 8 Cb -0.10 -1.14 -0.00 0.00 1.00 0.00 0.00 33.01 32.77 1jgd s GLN 8 CO -0.01 0.20 -0.22 0.08 -2.12 0.00 0.00 175.29 173.22 1jgd s VAL 9 N 0.01 1.84 0.15 1.09 1.01 -1.26 0.07 120.40 123.31 1jgd s VAL 9 Ca -0.01 -0.92 -0.25 0.00 0.00 0.00 0.00 61.98 60.80 1jgd s VAL 9 Cb -0.09 -1.58 0.07 0.00 0.00 0.00 0.00 36.38 34.78 1jgd s VAL 9 CO 0.01 0.51 1.00 -0.72 0.00 0.00 0.00 175.10 175.90 1jgd s TYR 10 N 0.12 -0.09 0.12 5.22 1.13 -0.36 -4.56 117.35 118.93 1jgd s TYR 10 Ca -0.10 -0.22 0.03 0.00 -1.41 0.00 0.00 57.07 55.37 1jgd s TYR 10 Cb -0.15 0.64 -0.04 0.00 -1.10 0.00 0.00 41.96 41.32 1jgd s TYR 10 CO 0.05 -0.80 0.20 -1.54 -2.51 0.00 0.00 175.55 170.95 1jgd s SER 11 N -3.01 6.03 0.22 -0.18 1.04 -1.26 0.38 113.70 116.91 1jgd s SER 11 Ca 0.14 0.09 -0.08 0.00 0.48 0.00 0.00 55.95 56.59 1jgd s SER 11 Cb -0.01 -1.75 0.17 0.00 0.10 0.00 0.00 66.02 64.53 1jgd s SER 11 CO 0.02 0.10 1.80 -0.09 0.98 0.00 0.00 173.24 176.05 1jgd h ARG 12 N 2.59 1.20 -5.90 4.02 2.43 -1.12 -3.44 114.38 114.17 1jgd h ARG 12 Ca -0.47 -0.19 -0.55 0.00 -0.81 0.00 0.00 59.98 57.95 1jgd h ARG 12 Cb 1.18 -0.21 -0.14 0.00 -0.42 0.00 0.00 29.97 30.39 1jgd h ARG 12 CO 0.69 0.94 -0.73 -1.01 -1.51 0.00 0.00 179.97 178.35 1jgd s HIS 13 N -5.64 2.10 0.26 2.20 3.76 -1.26 -5.02 115.29 111.69 1jgd s HIS 13 Ca -0.12 -0.47 -0.30 0.00 -0.15 0.00 0.00 55.06 54.01 1jgd s HIS 13 Cb 0.16 -1.00 -0.13 0.00 1.11 0.00 0.00 32.58 32.71 1jgd s HIS 13 CO 0.83 0.54 1.40 -2.30 -0.85 0.00 0.00 174.74 174.37 1jgd n PRO 14 N -0.57 2.11 -2.25 8.40 -0.02 -1.26 -4.86 135.00 136.54 1jgd n PRO 14 Ca -0.06 0.75 -0.41 0.00 -2.02 0.00 0.00 63.50 61.76 1jgd n PRO 14 Cb 0.61 -2.40 -0.03 0.00 -0.02 0.00 0.00 33.50 31.66 1jgd n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1jgd s ALA 15 N -0.25 3.48 -0.16 3.55 0.00 -1.26 -5.01 121.76 122.11 1jgd s ALA 15 Ca 0.65 1.10 -0.04 0.00 0.00 0.00 0.00 51.96 53.68 1jgd s ALA 15 Cb -0.62 -3.44 0.05 0.00 0.00 0.00 0.00 23.12 19.12 1jgd s ALA 15 CO 0.52 -0.47 0.06 -1.21 0.00 0.00 0.00 175.76 174.65 1jgd s GLU 16 N -1.04 0.36 0.13 0.00 2.02 -1.26 -5.11 118.70 113.80 1jgd s GLU 16 Ca 0.51 -0.18 -0.35 0.00 0.02 0.00 0.00 54.97 54.97 1jgd s GLU 16 Cb -0.36 -1.79 -0.16 0.00 0.10 0.00 0.00 34.13 31.91 1jgd s GLU 16 CO 0.44 -0.60 1.25 0.09 0.02 0.00 0.00 175.26 176.46 1jgd n ASN 17 N 5.17 1.48 0.00 -0.19 3.02 -1.26 -0.57 115.26 122.91 1jgd n ASN 17 Ca -0.08 1.13 0.00 0.00 -0.03 0.00 0.00 54.58 55.60 1jgd n ASN 17 Cb 0.48 -1.20 0.00 0.00 -0.61 0.00 0.00 39.78 38.45 1jgd n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1jgd n GLY 18 N 2.27 1.36 3.46 7.41 0.00 0.20 -4.98 105.19 114.92 1jgd n GLY 18 Ca 0.17 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.85 1jgd n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jgd s LYS 19 N -0.44 3.61 0.52 1.61 1.02 0.26 -4.98 119.74 121.35 1jgd s LYS 19 Ca 0.00 -0.54 -0.21 0.00 0.02 0.00 0.00 55.97 55.24 1jgd s LYS 19 Cb 0.00 -2.95 -0.07 0.00 -0.52 0.00 0.00 37.83 34.29 1jgd s LYS 19 CO 0.00 0.14 1.08 0.45 -0.92 0.00 0.00 175.35 176.10 1jgd n SER 20 N 3.84 1.46 -0.80 2.83 2.88 -1.26 -4.10 113.62 118.46 1jgd n SER 20 Ca -0.17 0.93 0.00 0.00 -1.33 0.00 0.00 58.87 58.30 1jgd n SER 20 Cb 0.52 -1.43 0.00 0.00 -0.75 0.00 0.00 64.21 62.55 1jgd n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 1jgd n ASN 21 N -0.36 0.00 -3.95 -3.46 2.85 0.17 -4.97 115.26 105.54 1jgd n ASN 21 Ca 0.11 -0.80 -0.21 0.00 -0.11 0.00 0.00 54.58 53.57 1jgd n ASN 21 Cb 0.44 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 41.30 1jgd n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1jgd s PHE 22 N -7.54 0.95 -0.16 1.20 0.40 -1.26 -1.14 117.98 110.43 1jgd s PHE 22 Ca 0.00 -0.29 -0.15 0.00 -0.60 0.00 0.00 56.93 55.89 1jgd s PHE 22 Cb 0.00 -0.75 -0.04 0.00 0.51 0.00 0.00 43.02 42.74 1jgd s PHE 22 CO 0.00 -0.18 0.36 -1.17 0.70 0.00 0.00 175.22 174.93 1jgd s LEU 23 N 0.66 4.24 0.04 -0.37 2.96 0.53 -0.43 118.68 126.30 1jgd s LEU 23 Ca -0.10 0.59 0.09 0.00 -0.22 0.00 0.00 54.13 54.48 1jgd s LEU 23 Cb -0.13 -2.48 -0.03 0.00 0.50 0.00 0.00 46.19 44.05 1jgd s LEU 23 CO 0.01 0.04 -0.25 0.20 -1.32 0.00 0.00 176.35 175.03 1jgd s ASN 24 N 0.62 3.24 -0.12 3.68 0.01 0.16 -1.50 114.94 121.03 1jgd s ASN 24 Ca 0.19 -0.55 -0.01 0.00 -0.71 0.00 0.00 52.86 51.78 1jgd s ASN 24 Cb -0.14 -0.34 0.03 0.00 0.41 0.00 0.00 41.25 41.22 1jgd s ASN 24 CO 0.06 0.27 -0.03 0.00 -1.51 0.00 0.00 177.10 175.89 1jgd s TYR 26 N 1.80 3.07 -0.13 0.00 5.04 0.11 -0.71 117.35 126.53 1jgd s TYR 26 Ca 0.03 -0.87 -0.01 0.00 -2.44 0.00 0.00 57.07 53.78 1jgd s TYR 26 Cb -0.13 -2.19 -0.02 0.00 0.35 0.00 0.00 41.96 39.97 1jgd s TYR 26 CO -0.07 -0.53 -0.10 0.14 -1.34 0.00 0.00 175.55 173.65 1jgd s VAL 27 N 1.51 3.30 0.27 3.14 -7.23 -0.20 -1.07 120.40 120.13 1jgd s VAL 27 Ca 0.04 -0.58 -0.08 0.00 -1.81 0.00 0.00 61.98 59.56 1jgd s VAL 27 Cb -0.16 -2.39 -0.01 0.00 0.56 0.00 0.00 36.38 34.38 1jgd s VAL 27 CO 0.00 0.53 0.42 -0.94 -0.31 0.00 0.00 175.10 174.80 1jgd s SER 28 N 0.21 0.27 -0.63 4.85 1.04 -0.76 -0.35 113.70 118.32 1jgd s SER 28 Ca -0.06 -1.19 0.00 0.00 0.48 0.00 0.00 55.95 55.18 1jgd s SER 28 Cb -0.15 0.58 0.00 0.00 0.10 0.00 0.00 66.02 66.55 1jgd s SER 28 CO 0.04 -1.15 0.00 0.61 0.98 0.00 0.00 173.24 173.73 1jgd n GLY 29 N -0.42 0.82 3.70 7.32 0.00 0.06 -0.82 105.19 115.85 1jgd n GLY 29 Ca -0.00 -0.48 -0.28 0.00 0.00 0.00 0.00 46.02 45.26 1jgd n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1jgd s PHE 30 N -2.11 2.98 -0.23 1.61 -0.71 -1.16 -4.43 117.98 113.93 1jgd s PHE 30 Ca 0.00 -0.06 -0.19 0.00 -1.04 0.00 0.00 56.93 55.64 1jgd s PHE 30 Cb 0.00 -1.48 0.06 0.00 -1.21 0.00 0.00 43.02 40.39 1jgd s PHE 30 CO 0.00 0.50 0.59 -1.58 -1.34 0.00 0.00 175.22 173.40 1jgd s HIS 31 N -1.54 -0.71 0.72 3.49 2.46 -0.35 -1.47 115.29 117.89 1jgd s HIS 31 Ca 0.27 1.65 -0.12 0.00 0.47 0.00 0.00 55.06 57.33 1jgd s HIS 31 Cb -0.11 0.28 0.17 0.00 -0.13 0.00 0.00 32.58 32.80 1jgd s HIS 31 CO 0.19 -0.35 0.83 -0.35 -2.47 0.00 0.00 174.74 172.60 1jgd n PRO 32 N 3.10 -1.47 0.19 2.88 -0.04 -1.26 0.62 135.00 139.02 1jgd n PRO 32 Ca -0.15 -1.30 0.10 0.00 -0.04 0.00 0.00 63.50 62.11 1jgd n PRO 32 Cb 0.56 -0.98 0.12 0.00 -0.04 0.00 0.00 33.50 33.16 1jgd n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1jgd h SER 33 N -1.55 0.00 -3.01 3.54 4.64 -1.99 -3.45 113.55 111.73 1jgd h SER 33 Ca -0.28 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.51 1jgd h SER 33 Cb 0.81 0.00 0.06 0.00 -0.31 0.00 0.00 62.40 62.96 1jgd h SER 33 CO 0.19 0.08 0.87 -1.81 -0.87 0.00 0.00 176.83 175.30 1jgd s ASP 34 N -6.14 6.53 -0.01 4.97 1.11 -1.26 -4.96 116.67 116.91 1jgd s ASP 34 Ca 0.06 2.73 -0.27 0.00 0.18 0.00 0.00 52.55 55.24 1jgd s ASP 34 Cb 0.06 -2.61 0.06 0.00 1.07 0.00 0.00 42.92 41.50 1jgd s ASP 34 CO 0.70 -0.84 0.61 -0.51 1.18 0.00 0.00 175.17 176.31 1jgd s ILE 35 N 0.68 0.01 -0.11 0.77 2.07 -1.26 -4.63 121.20 118.74 1jgd s ILE 35 Ca 0.67 -0.09 0.03 0.00 -1.41 0.00 0.00 60.65 59.85 1jgd s ILE 35 Cb -0.45 -0.95 -0.00 0.00 0.13 0.00 0.00 42.46 41.18 1jgd s ILE 35 CO 0.37 -0.05 -0.21 -1.61 -1.91 0.00 0.00 174.94 171.53 1jgd s GLU 36 N -1.63 3.13 -0.04 3.50 2.02 -0.36 -4.99 118.70 120.33 1jgd s GLU 36 Ca -0.09 -0.83 -0.00 0.00 0.02 0.00 0.00 54.97 54.07 1jgd s GLU 36 Cb -0.01 -2.39 0.03 0.00 0.10 0.00 0.00 34.13 31.85 1jgd s GLU 36 CO 0.05 0.18 -0.01 0.08 0.02 0.00 0.00 175.26 175.58 1jgd s VAL 37 N 0.37 0.30 0.07 2.63 1.01 -1.26 -0.80 120.40 122.72 1jgd s VAL 37 Ca -0.16 0.07 0.09 0.00 0.00 0.00 0.00 61.98 61.97 1jgd s VAL 37 Cb -0.17 -0.41 -0.03 0.00 0.00 0.00 0.00 36.38 35.77 1jgd s VAL 37 CO 0.08 0.20 -0.23 -1.81 0.00 0.00 0.00 175.10 173.33 1jgd s ASP 38 N 1.32 2.78 -0.15 3.32 1.01 -0.16 -4.97 116.67 119.83 1jgd s ASP 38 Ca -0.05 -0.60 -0.07 0.00 0.71 0.00 0.00 52.55 52.53 1jgd s ASP 38 Cb -0.13 -0.22 -0.04 0.00 1.01 0.00 0.00 42.92 43.54 1jgd s ASP 38 CO -0.02 0.17 0.09 -0.76 0.21 0.00 0.00 175.17 174.86 1jgd s LEU 39 N -1.46 4.06 0.02 1.23 1.43 -1.26 -0.41 118.68 122.29 1jgd s LEU 39 Ca 0.09 0.26 0.05 0.00 -1.03 0.00 0.00 54.13 53.50 1jgd s LEU 39 Cb -0.09 -2.00 -0.03 0.00 0.03 0.00 0.00 46.19 44.09 1jgd s LEU 39 CO 0.03 0.29 -0.11 -0.76 0.23 0.00 0.00 176.35 176.03 1jgd s LEU 40 N -0.34 2.95 -0.22 1.79 1.43 0.23 -0.24 118.68 124.28 1jgd s LEU 40 Ca 0.10 -0.25 0.02 0.00 -1.03 0.00 0.00 54.13 52.96 1jgd s LEU 40 Cb -0.12 -1.70 0.04 0.00 0.03 0.00 0.00 46.19 44.44 1jgd s LEU 40 CO 0.01 0.27 -0.14 -0.75 0.23 0.00 0.00 176.35 175.97 1jgd s LYS 41 N -1.42 2.47 -1.45 1.70 2.20 0.05 -0.97 119.74 122.32 1jgd s LYS 41 Ca 0.16 -1.05 -0.05 0.00 -0.36 0.00 0.00 55.97 54.67 1jgd s LYS 41 Cb -0.11 -2.67 0.04 0.00 -1.51 0.00 0.00 37.83 33.59 1jgd s LYS 41 CO 0.07 -0.41 0.65 0.09 -0.36 0.00 0.00 175.35 175.39 1jgd n ASN 42 N 4.56 -1.82 0.00 1.43 3.02 0.15 -1.42 115.26 121.18 1jgd n ASN 42 Ca -0.17 -0.92 0.00 0.00 -0.03 0.00 0.00 54.58 53.47 1jgd n ASN 42 Cb 0.46 -3.43 0.00 0.00 -0.61 0.00 0.00 39.78 36.20 1jgd n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1jgd n GLY 43 N -1.74 1.22 3.39 7.41 0.00 -1.26 -5.00 105.19 109.21 1jgd n GLY 43 Ca -0.19 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.51 1jgd n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1jgd s GLU 44 N -0.06 2.70 0.18 1.61 2.02 -0.50 -5.02 118.70 119.62 1jgd s GLU 44 Ca 0.00 -0.76 -0.33 0.00 0.02 0.00 0.00 54.97 53.90 1jgd s GLU 44 Cb 0.00 -2.36 -0.13 0.00 0.10 0.00 0.00 34.13 31.74 1jgd s GLU 44 CO 0.00 0.46 1.64 -2.13 0.02 0.00 0.00 175.26 175.25 1jgd n ARG 45 N 2.77 2.40 -2.77 1.61 0.63 -1.26 -0.77 116.66 119.27 1jgd n ARG 45 Ca -0.17 0.87 -0.42 0.00 -0.92 0.00 0.00 57.85 57.20 1jgd n ARG 45 Cb 0.52 -2.67 -0.03 0.00 0.45 0.00 0.00 32.46 30.73 1jgd n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 1jgd s ILE 46 N 1.07 4.86 0.11 5.15 1.01 0.67 -4.85 121.20 129.22 1jgd s ILE 46 Ca 0.78 1.91 -0.03 0.00 0.00 0.00 0.00 60.65 63.30 1jgd s ILE 46 Cb -0.61 -4.25 -0.22 0.00 0.01 0.00 0.00 42.46 37.39 1jgd s ILE 46 CO 0.36 0.09 1.24 -0.33 0.00 0.00 0.00 174.94 176.30 1jgd h GLU 47 N 7.01 0.31 -2.35 2.79 5.08 -1.92 -3.37 114.58 122.13 1jgd h GLU 47 Ca -0.35 -0.41 -0.74 0.00 -1.00 0.00 0.00 59.36 56.86 1jgd h GLU 47 Cb 1.17 0.13 -0.20 0.00 0.50 0.00 0.00 28.75 30.36 1jgd h GLU 47 CO 0.81 1.13 1.53 1.63 -1.00 0.00 0.00 179.01 183.11 1jgd n LYS 48 N -3.63 4.46 -3.90 2.33 5.02 -1.26 -4.93 118.16 116.24 1jgd n LYS 48 Ca -0.07 -3.77 -0.35 0.00 -2.02 0.00 0.00 58.31 52.10 1jgd n LYS 48 Cb 0.91 -2.48 -0.08 0.00 -0.02 0.00 0.00 35.03 33.37 1jgd n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1jgd s VAL 49 N -2.84 5.15 0.36 -0.18 1.01 -1.26 -4.71 120.40 117.93 1jgd s VAL 49 Ca 0.49 0.09 0.08 0.00 0.00 0.00 0.00 61.98 62.65 1jgd s VAL 49 Cb 0.24 -3.31 -0.05 0.00 0.00 0.00 0.00 36.38 33.26 1jgd s VAL 49 CO -0.16 0.50 0.07 -1.61 0.00 0.00 0.00 175.10 173.90 1jgd s GLU 50 N -0.05 2.15 0.07 2.72 0.41 -0.30 -4.92 118.70 118.78 1jgd s GLU 50 Ca 0.08 -1.75 -0.05 0.00 -0.41 0.00 0.00 54.97 52.84 1jgd s GLU 50 Cb -0.12 -1.97 -0.02 0.00 -1.78 0.00 0.00 34.13 30.25 1jgd s GLU 50 CO 0.00 0.07 0.09 -3.38 -0.49 0.00 0.00 175.26 171.56 1jgd s HIS 51 N -2.53 0.32 1.02 1.61 -3.43 -1.26 -0.15 115.29 110.87 1jgd s HIS 51 Ca 0.36 -0.81 -0.15 0.00 -0.80 0.00 0.00 55.06 53.67 1jgd s HIS 51 Cb 0.01 -0.21 0.20 0.00 -1.43 0.00 0.00 32.58 31.15 1jgd s HIS 51 CO 0.20 -0.47 1.14 -1.54 -2.00 0.00 0.00 174.74 172.07 1jgd s SER 52 N -2.89 2.52 0.12 7.38 1.04 0.37 -4.97 113.70 117.27 1jgd s SER 52 Ca 0.06 0.85 -0.23 0.00 0.48 0.00 0.00 55.95 57.11 1jgd s SER 52 Cb 0.06 -1.30 -0.07 0.00 0.10 0.00 0.00 66.02 64.81 1jgd s SER 52 CO -0.10 -3.15 0.71 -1.81 0.98 0.00 0.00 173.24 169.86 1jgd s ASP 53 N -3.94 7.26 -0.06 7.02 1.01 -1.26 -4.75 116.67 121.95 1jgd s ASP 53 Ca 0.67 1.49 -0.39 0.00 0.71 0.00 0.00 52.55 55.04 1jgd s ASP 53 Cb -0.13 -2.45 -0.17 0.00 1.01 0.00 0.00 42.92 41.18 1jgd s ASP 53 CO 0.55 0.19 1.44 -0.11 0.21 0.00 0.00 175.17 177.46 1jgd n LEU 54 N 1.85 1.68 0.00 1.23 7.94 -1.26 -4.93 117.00 123.51 1jgd n LEU 54 Ca -0.07 1.11 -0.08 0.00 -1.11 0.00 0.00 56.01 55.86 1jgd n LEU 54 Cb 0.50 -1.13 -0.03 0.00 0.53 0.00 0.00 43.42 43.28 1jgd n LEU 54 CO 0.45 -0.94 -0.03 -0.24 -1.11 0.00 0.00 177.39 175.52 1jgd n SER 55 N 3.33 -0.34 -3.77 1.96 2.88 -1.20 -5.04 113.62 111.44 1jgd n SER 55 Ca 0.21 -1.95 -0.09 0.00 -1.33 0.00 0.00 58.87 55.71 1jgd n SER 55 Cb 0.15 0.78 -0.03 0.00 -0.75 0.00 0.00 64.21 64.35 1jgd n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 1jgd s PHE 56 N -2.76 -0.10 0.62 0.66 -0.12 -1.26 -1.77 117.98 113.25 1jgd s PHE 56 Ca 0.17 -0.25 0.04 0.00 -0.05 0.00 0.00 56.93 56.83 1jgd s PHE 56 Cb 0.01 0.44 0.09 0.00 -0.63 0.00 0.00 43.02 42.93 1jgd s PHE 56 CO 0.12 -0.98 0.86 -1.12 -0.05 0.00 0.00 175.22 174.05 1jgd s SER 57 N -2.89 4.84 0.35 1.98 0.01 0.21 -4.90 113.70 113.30 1jgd s SER 57 Ca 0.10 -0.49 0.06 0.00 1.31 0.00 0.00 55.95 56.93 1jgd s SER 57 Cb -0.02 -0.08 0.73 0.00 0.21 0.00 0.00 66.02 66.87 1jgd s SER 57 CO -0.00 -1.49 1.93 0.50 0.41 0.00 0.00 173.24 174.58 1jgd h LYS 58 N -0.10 0.76 -0.17 12.44 3.64 -2.02 0.11 116.57 131.22 1jgd h LYS 58 Ca -0.35 -0.05 0.00 0.00 -1.27 0.00 0.00 60.65 58.98 1jgd h LYS 58 Cb 1.28 -0.17 0.00 0.00 -0.41 0.00 0.00 32.23 32.93 1jgd h LYS 58 CO 0.42 0.50 0.00 -0.40 -2.27 0.00 0.00 179.45 177.70 1jgd n ASP 59 N -4.50 0.48 0.00 4.20 5.75 -1.26 -4.87 116.55 116.35 1jgd n ASP 59 Ca 0.13 -2.01 0.00 0.00 -0.01 0.00 0.00 54.79 52.90 1jgd n ASP 59 Cb 0.29 -0.10 0.00 0.00 -1.03 0.00 0.00 41.12 40.28 1jgd n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1jgd n TRP 60 N -0.27 0.00 -2.37 2.11 7.02 0.40 -5.01 117.44 119.32 1jgd n TRP 60 Ca 0.02 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.12 1jgd n TRP 60 Cb 0.09 -0.02 -0.03 0.00 -2.42 0.00 0.00 31.31 28.94 1jgd n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1jgd s SER 61 N -3.78 6.64 0.44 -0.99 1.04 -1.26 -4.61 113.70 111.17 1jgd s SER 61 Ca 0.00 2.26 -0.11 0.00 0.48 0.00 0.00 55.95 58.58 1jgd s SER 61 Cb 0.00 -2.61 -0.06 0.00 0.10 0.00 0.00 66.02 63.45 1jgd s SER 61 CO 0.00 -0.59 0.82 -0.36 0.98 0.00 0.00 173.24 174.09 1jgd s PHE 62 N -1.46 3.48 0.00 5.02 0.08 -0.54 -0.62 117.98 123.95 1jgd s PHE 62 Ca 0.56 1.11 -0.04 0.00 0.12 0.00 0.00 56.93 58.68 1jgd s PHE 62 Cb -0.28 -2.50 -0.00 0.00 -0.57 0.00 0.00 43.02 39.66 1jgd s PHE 62 CO 0.36 -0.19 0.08 1.52 -0.10 0.00 0.00 175.22 176.89 1jgd s TYR 63 N -2.47 0.10 0.02 0.36 -0.85 -0.73 -0.76 117.35 113.02 1jgd s TYR 63 Ca 0.52 -0.21 -0.07 0.00 -0.52 0.00 0.00 57.07 56.79 1jgd s TYR 63 Cb -0.10 -0.08 -0.00 0.00 0.38 0.00 0.00 41.96 42.15 1jgd s TYR 63 CO 0.33 -0.22 0.14 -0.51 -1.52 0.00 0.00 175.55 173.77 1jgd s LEU 64 N -1.21 1.59 -0.15 -3.49 1.43 0.52 -3.26 118.68 114.11 1jgd s LEU 64 Ca -0.13 -0.33 0.00 0.00 -1.03 0.00 0.00 54.13 52.64 1jgd s LEU 64 Cb -0.07 0.71 -0.01 0.00 0.03 0.00 0.00 46.19 46.85 1jgd s LEU 64 CO 0.01 -0.45 -0.14 -0.22 0.23 0.00 0.00 176.35 175.78 1jgd s LEU 65 N -1.73 2.56 -0.07 1.79 2.96 -1.26 -1.03 118.68 121.90 1jgd s LEU 65 Ca -0.10 -0.43 -0.00 0.00 -0.22 0.00 0.00 54.13 53.38 1jgd s LEU 65 Cb -0.05 -1.58 -0.03 0.00 0.50 0.00 0.00 46.19 45.03 1jgd s LEU 65 CO -0.01 0.10 -0.04 -0.31 -1.32 0.00 0.00 176.35 174.78 1jgd s TYR 66 N 0.70 3.04 0.07 5.38 1.51 0.11 -0.48 117.35 127.68 1jgd s TYR 66 Ca -0.07 0.10 -0.19 0.00 -1.01 0.00 0.00 57.07 55.90 1jgd s TYR 66 Cb -0.15 -1.74 0.04 0.00 -0.11 0.00 0.00 41.96 40.00 1jgd s TYR 66 CO 0.02 0.40 0.45 1.52 -1.11 0.00 0.00 175.55 176.82 1jgd s TYR 67 N -0.86 -0.31 -0.03 2.71 1.13 0.78 -0.66 117.35 120.11 1jgd s TYR 67 Ca 0.13 0.22 -0.22 0.00 -1.41 0.00 0.00 57.07 55.79 1jgd s TYR 67 Cb -0.11 0.28 0.04 0.00 -1.10 0.00 0.00 41.96 41.07 1jgd s TYR 67 CO 0.02 -0.64 0.47 -0.08 -2.51 0.00 0.00 175.55 172.82 1jgd s THR 68 N -2.86 0.03 0.43 -3.49 -1.32 -0.56 -1.15 115.64 106.72 1jgd s THR 68 Ca -0.03 -0.26 -0.24 0.00 -1.21 0.00 0.00 61.69 59.95 1jgd s THR 68 Cb -0.00 -0.78 -0.08 0.00 -1.51 0.00 0.00 72.50 70.13 1jgd s THR 68 CO -0.05 -0.14 1.14 -0.70 -2.21 0.00 0.00 174.62 172.65 1jgd s GLU 69 N -1.23 3.93 0.19 7.08 2.12 -1.26 -0.35 118.70 129.19 1jgd s GLU 69 Ca -0.12 1.72 -0.22 0.00 0.36 0.00 0.00 54.97 56.71 1jgd s GLU 69 Cb -0.03 -2.50 0.05 0.00 0.26 0.00 0.00 34.13 31.91 1jgd s GLU 69 CO 0.07 -0.39 0.61 -0.59 -0.54 0.00 0.00 175.26 174.42 1jgd s PHE 70 N -1.55 -0.41 -0.31 5.30 -0.71 -0.30 -4.78 117.98 115.23 1jgd s PHE 70 Ca 0.61 0.12 0.01 0.00 -1.04 0.00 0.00 56.93 56.63 1jgd s PHE 70 Cb -0.27 0.57 0.10 0.00 -1.21 0.00 0.00 43.02 42.20 1jgd s PHE 70 CO 0.34 -0.94 0.06 0.99 -1.34 0.00 0.00 175.22 174.33 1jgd s THR 71 N -3.80 1.48 0.65 -4.49 2.01 -1.26 0.41 115.64 110.64 1jgd s THR 71 Ca 0.04 -1.73 -0.17 0.00 0.31 0.00 0.00 61.69 60.14 1jgd s THR 71 Cb -0.02 -2.06 -0.00 0.00 0.01 0.00 0.00 72.50 70.42 1jgd s THR 71 CO -0.07 -0.58 1.24 -2.16 -0.69 0.00 0.00 174.62 172.36 1jgd s PRO 72 N 1.32 2.57 0.28 4.92 0.04 -1.26 -4.71 135.00 138.17 1jgd s PRO 72 Ca 0.08 1.89 0.02 0.00 0.04 0.00 0.00 61.00 63.04 1jgd s PRO 72 Cb -0.18 -1.87 -0.04 0.00 0.04 0.00 0.00 34.50 32.45 1jgd s PRO 72 CO -0.16 -1.53 0.14 0.95 0.04 0.00 0.00 177.00 176.43 1jgd s THR 73 N -1.64 0.34 0.30 1.26 -4.23 -1.26 -0.63 115.64 109.78 1jgd s THR 73 Ca 0.78 -2.00 0.02 0.00 -1.18 0.00 0.00 61.69 59.32 1jgd s THR 73 Cb -0.33 -2.54 0.11 0.00 1.34 0.00 0.00 72.50 71.08 1jgd s THR 73 CO 0.39 0.00 1.78 -0.08 -0.54 0.00 0.00 174.62 176.17 1jgd h GLU 74 N 2.31 0.54 0.07 3.99 4.22 -1.96 -3.31 114.58 120.45 1jgd h GLU 74 Ca -0.35 -0.16 -0.32 0.00 0.08 0.00 0.00 59.36 58.61 1jgd h GLU 74 Cb 1.25 -0.05 -0.03 0.00 0.50 0.00 0.00 28.75 30.41 1jgd h GLU 74 CO 0.54 0.66 -1.74 1.57 -2.18 0.00 0.00 179.01 177.87 1jgd h LYS 75 N 0.50 0.14 -6.68 1.92 2.10 -2.01 -3.47 116.57 109.07 1jgd h LYS 75 Ca 0.09 -0.25 -0.52 0.00 -2.00 0.00 0.00 60.65 57.98 1jgd h LYS 75 Cb 0.52 0.09 0.02 0.00 -0.90 0.00 0.00 32.23 31.96 1jgd h LYS 75 CO 0.03 0.89 0.55 -0.51 -2.00 0.00 0.00 179.45 178.41 1jgd s ASP 76 N -6.62 7.09 -0.04 7.07 1.01 -1.25 -5.03 116.67 118.91 1jgd s ASP 76 Ca -0.11 2.25 0.00 0.00 0.71 0.00 0.00 52.55 55.40 1jgd s ASP 76 Cb 0.07 -2.61 -0.03 0.00 1.01 0.00 0.00 42.92 41.36 1jgd s ASP 76 CO 0.81 -0.36 -0.00 -1.61 0.21 0.00 0.00 175.17 174.23 1jgd s GLU 77 N -0.37 2.87 0.14 8.23 2.02 -1.26 -4.67 118.70 125.65 1jgd s GLU 77 Ca 0.52 -0.53 0.06 0.00 0.02 0.00 0.00 54.97 55.04 1jgd s GLU 77 Cb -0.33 -2.72 -0.04 0.00 0.10 0.00 0.00 34.13 31.15 1jgd s GLU 77 CO 0.37 0.66 -0.13 0.71 0.02 0.00 0.00 175.26 176.89 1jgd s TYR 78 N -1.00 1.37 0.27 1.61 2.02 -1.26 0.31 117.35 120.67 1jgd s TYR 78 Ca 0.17 -0.62 -0.21 0.00 -0.37 0.00 0.00 57.07 56.03 1jgd s TYR 78 Cb -0.11 -0.70 0.03 0.00 -0.40 0.00 0.00 41.96 40.77 1jgd s TYR 78 CO 0.07 0.14 0.71 0.00 -1.57 0.00 0.00 175.55 174.90 1jgd s ALA 79 N -2.62 -1.26 -0.03 3.71 0.00 -0.14 -0.21 121.76 121.20 1jgd s ALA 79 Ca 0.13 -0.23 0.06 0.00 0.00 0.00 0.00 51.96 51.92 1jgd s ALA 79 Cb -0.02 0.85 -0.01 0.00 0.00 0.00 0.00 23.12 23.94 1jgd s ALA 79 CO 0.03 -1.01 -0.21 0.00 0.00 0.00 0.00 175.76 174.56 1jgd s ARG 81 N -0.33 3.05 -0.06 0.00 3.52 0.45 -1.06 118.95 124.51 1jgd s ARG 81 Ca 0.04 -0.85 0.04 0.00 -0.13 0.00 0.00 55.73 54.82 1jgd s ARG 81 Cb -0.10 -2.41 -0.00 0.00 -1.56 0.00 0.00 34.95 30.88 1jgd s ARG 81 CO 0.01 0.05 -0.19 0.08 -0.81 0.00 0.00 175.30 174.43 1jgd s VAL 82 N 0.67 1.59 0.13 7.11 1.01 0.93 -0.98 120.40 130.86 1jgd s VAL 82 Ca -0.10 -0.78 0.08 0.00 0.00 0.00 0.00 61.98 61.18 1jgd s VAL 82 Cb -0.16 -1.38 -0.04 0.00 0.00 0.00 0.00 36.38 34.80 1jgd s VAL 82 CO 0.01 0.45 -0.19 0.21 0.00 0.00 0.00 175.10 175.58 1jgd s ASN 83 N 0.20 2.56 0.04 3.32 3.84 0.02 0.15 114.94 125.07 1jgd s ASN 83 Ca -0.09 -0.77 -0.27 0.00 0.21 0.00 0.00 52.86 51.94 1jgd s ASN 83 Cb -0.14 -0.14 0.08 0.00 -0.55 0.00 0.00 41.25 40.50 1jgd s ASN 83 CO 0.04 0.01 0.71 -2.28 -2.79 0.00 0.00 177.10 172.79 1jgd s HIS 84 N -1.60 -0.52 0.53 0.43 5.65 -1.26 -1.23 115.29 117.29 1jgd s HIS 84 Ca 0.10 0.57 0.24 0.00 0.25 0.00 0.00 55.06 56.22 1jgd s HIS 84 Cb -0.08 0.50 1.37 0.00 -1.18 0.00 0.00 32.58 33.20 1jgd s HIS 84 CO 0.05 -0.68 2.02 -0.39 -0.65 0.00 0.00 174.74 175.10 1jgd h VAL 85 N 2.35 0.78 0.00 0.89 -1.51 -1.94 0.12 116.25 116.94 1jgd h VAL 85 Ca -0.28 -0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.19 1jgd h VAL 85 Cb 1.23 0.78 0.00 0.00 -2.13 0.00 0.00 31.29 31.18 1jgd h VAL 85 CO 0.36 0.00 0.00 0.35 -1.23 0.00 0.00 177.57 177.05 1jgd n THR 86 N -4.41 0.31 -3.98 7.19 -2.24 -1.26 -4.67 114.28 105.22 1jgd n THR 86 Ca 0.07 0.08 -0.35 0.00 -2.27 0.00 0.00 64.05 61.58 1jgd n THR 86 Cb 0.51 -0.66 -0.11 0.00 -2.10 0.00 0.00 70.33 67.97 1jgd n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1jgd s LEU 87 N -2.92 3.65 0.29 3.22 1.43 0.41 -4.97 118.68 119.78 1jgd s LEU 87 Ca 0.14 -0.03 0.03 0.00 -1.03 0.00 0.00 54.13 53.24 1jgd s LEU 87 Cb 0.16 -1.93 0.43 0.00 0.03 0.00 0.00 46.19 44.88 1jgd s LEU 87 CO 0.43 0.11 1.73 0.77 0.23 0.00 0.00 176.35 179.62 1jgd h SER 88 N 7.17 0.46 -5.01 2.29 4.64 -1.83 -3.42 113.55 117.86 1jgd h SER 88 Ca -0.36 -0.15 -0.18 0.00 -0.47 0.00 0.00 61.79 60.62 1jgd h SER 88 Cb 1.17 -0.13 -0.15 0.00 -0.31 0.00 0.00 62.40 62.99 1jgd h SER 88 CO 0.65 0.71 -0.68 0.00 -0.87 0.00 0.00 176.83 176.64 1jgd s GLN 89 N -4.51 0.80 0.45 4.77 -2.07 -1.26 -5.11 119.66 112.73 1jgd s GLN 89 Ca -0.07 -1.33 -0.25 0.00 -1.82 0.00 0.00 55.36 51.89 1jgd s GLN 89 Cb 0.14 0.04 -0.08 0.00 -1.09 0.00 0.00 33.01 32.02 1jgd s GLN 89 CO 0.79 -0.12 1.40 -2.14 -1.32 0.00 0.00 175.29 173.90 1jgd s PRO 90 N -3.92 3.67 -0.16 9.60 0.02 -1.26 -4.89 135.00 138.07 1jgd s PRO 90 Ca 0.14 2.36 -0.06 0.00 0.02 0.00 0.00 61.00 63.45 1jgd s PRO 90 Cb 0.07 -2.63 -0.04 0.00 0.02 0.00 0.00 34.50 31.92 1jgd s PRO 90 CO -0.04 -0.81 0.06 0.21 -0.33 0.00 0.00 177.00 176.09 1jgd s LYS 91 N -2.47 3.73 -0.14 5.54 2.20 0.12 -4.88 119.74 123.85 1jgd s LYS 91 Ca 0.61 -0.33 0.01 0.00 -0.36 0.00 0.00 55.97 55.90 1jgd s LYS 91 Cb -0.42 -3.13 -0.00 0.00 -1.51 0.00 0.00 37.83 32.76 1jgd s LYS 91 CO 0.54 0.41 -0.16 0.42 -0.36 0.00 0.00 175.35 176.20 1jgd s ILE 92 N -0.02 2.65 -0.19 5.43 1.01 -1.26 -0.05 121.20 128.77 1jgd s ILE 92 Ca 0.06 -0.79 -0.01 0.00 0.00 0.00 0.00 60.65 59.91 1jgd s ILE 92 Cb -0.12 -2.10 0.00 0.00 0.01 0.00 0.00 42.46 40.25 1jgd s ILE 92 CO 0.01 0.53 -0.12 -0.69 0.00 0.00 0.00 174.94 174.67 1jgd s VAL 93 N 0.61 2.83 0.36 2.92 1.01 -0.22 -4.97 120.40 122.94 1jgd s VAL 93 Ca -0.09 -0.69 -0.25 0.00 0.00 0.00 0.00 61.98 60.95 1jgd s VAL 93 Cb -0.16 -2.24 -0.09 0.00 0.00 0.00 0.00 36.38 33.88 1jgd s VAL 93 CO 0.03 0.48 1.01 -0.54 0.00 0.00 0.00 175.10 176.08 1jgd s LYS 94 N 1.23 4.36 0.02 2.72 1.02 -1.26 -1.17 119.74 126.66 1jgd s LYS 94 Ca 0.03 1.46 -0.30 0.00 0.02 0.00 0.00 55.97 57.18 1jgd s LYS 94 Cb -0.14 -2.68 -0.04 0.00 -0.52 0.00 0.00 37.83 34.44 1jgd s LYS 94 CO -0.05 0.05 1.13 -0.46 -0.92 0.00 0.00 175.35 175.10 1jgd s TRP 95 N -1.61 3.45 -0.19 3.18 -0.00 0.71 -4.86 118.94 119.61 1jgd s TRP 95 Ca 0.54 1.40 0.01 0.00 -0.00 0.00 0.00 56.10 58.05 1jgd s TRP 95 Cb -0.21 -3.33 0.03 0.00 -0.00 0.00 0.00 33.47 29.96 1jgd s TRP 95 CO 0.27 -0.91 -0.15 0.34 -0.00 0.00 0.00 176.95 176.50 1jgd s ASP 96 N 1.13 3.28 0.31 5.86 -1.08 -1.26 -4.71 116.67 120.20 1jgd s ASP 96 Ca 0.56 -0.78 0.21 0.00 -0.52 0.00 0.00 52.55 52.02 1jgd s ASP 96 Cb -0.26 -1.36 1.12 0.00 -1.46 0.00 0.00 42.92 40.96 1jgd s ASP 96 CO 0.27 -0.08 1.65 -2.11 0.52 0.00 0.00 175.17 175.42 1jgd n ARG 97 N 4.64 0.14 -0.21 4.34 1.85 -1.26 -1.57 116.66 124.59 1jgd n ARG 97 Ca -0.18 0.61 0.09 0.00 -1.00 0.00 0.00 57.85 57.38 1jgd n ARG 97 Cb 0.48 -1.94 0.24 0.00 -1.05 0.00 0.00 32.46 30.19 1jgd n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 1jgd n ASP 98 N -2.24 2.56 0.00 2.89 8.00 -1.26 -4.74 116.55 121.77 1jgd n ASP 98 Ca -0.01 -1.95 0.00 0.00 0.71 0.00 0.00 54.79 53.54 1jgd n ASP 98 Cb 0.05 -0.28 0.00 0.00 -0.02 0.00 0.00 41.12 40.87 1jgd n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04