#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jnj s ILE 1 N 0.00 -0.23 0.39 2.02 1.10 -1.26 -5.17 121.20 118.05 1jnj s ILE 1 Ca 0.00 0.00 -0.15 0.00 -0.51 0.00 0.00 60.65 59.99 1jnj s ILE 1 Cb 0.00 -1.00 -0.08 0.00 0.15 0.00 0.00 42.46 41.53 1jnj s ILE 1 CO 0.00 0.00 0.81 -1.58 -2.11 0.00 0.00 174.94 172.06 1jnj s GLN 2 N 1.89 3.96 0.17 3.50 0.74 -1.26 -5.04 119.66 123.63 1jnj s GLN 2 Ca -0.09 0.71 -0.30 0.00 0.05 0.00 0.00 55.36 55.73 1jnj s GLN 2 Cb -0.06 -2.35 -0.09 0.00 1.10 0.00 0.00 33.01 31.62 1jnj s GLN 2 CO -0.19 0.02 1.34 1.03 -0.55 0.00 0.00 175.29 176.95 1jnj s ARG 3 N -3.39 4.36 0.19 1.67 1.81 -1.26 -5.00 118.95 117.32 1jnj s ARG 3 Ca 0.55 2.07 -0.29 0.00 -1.72 0.00 0.00 55.73 56.34 1jnj s ARG 3 Cb -0.10 -3.21 -0.08 0.00 -0.45 0.00 0.00 34.95 31.11 1jnj s ARG 3 CO 0.22 -0.33 0.91 0.99 -0.68 0.00 0.00 175.30 176.42 1jnj s THR 4 N 0.45 4.25 -0.21 0.02 2.01 -1.26 -3.90 115.64 116.99 1jnj s THR 4 Ca 0.60 2.01 -0.29 0.00 0.31 0.00 0.00 61.69 64.31 1jnj s THR 4 Cb -0.37 -4.29 -0.02 0.00 0.01 0.00 0.00 72.50 67.83 1jnj s THR 4 CO 0.36 0.45 1.57 -2.16 -0.69 0.00 0.00 174.62 174.15 1jnj s PRO 5 N -0.84 3.86 -0.35 4.92 0.04 -1.26 -3.83 135.00 137.54 1jnj s PRO 5 Ca 0.42 1.66 -0.26 0.00 0.04 0.00 0.00 61.00 62.85 1jnj s PRO 5 Cb -0.25 -4.00 0.01 0.00 0.04 0.00 0.00 34.50 30.31 1jnj s PRO 5 CO 0.30 -1.21 0.95 0.21 0.04 0.00 0.00 177.00 177.29 1jnj s LYS 6 N 4.51 3.91 -0.18 4.56 2.20 -0.01 -4.92 119.74 129.81 1jnj s LYS 6 Ca 0.69 0.71 -0.12 0.00 -0.36 0.00 0.00 55.97 56.88 1jnj s LYS 6 Cb -0.24 -3.78 -0.05 0.00 -1.51 0.00 0.00 37.83 32.25 1jnj s LYS 6 CO 0.28 -0.91 0.23 0.42 -0.36 0.00 0.00 175.35 175.00 1jnj s ILE 7 N 3.48 5.34 -0.46 5.43 1.01 -1.26 -1.21 121.20 133.53 1jnj s ILE 7 Ca 0.39 0.40 0.03 0.00 0.00 0.00 0.00 60.65 61.47 1jnj s ILE 7 Cb -0.12 -3.57 0.15 0.00 0.01 0.00 0.00 42.46 38.93 1jnj s ILE 7 CO 0.17 0.40 0.31 0.00 0.00 0.00 0.00 174.94 175.81 1jnj s GLN 8 N 0.53 1.21 -0.09 2.79 0.00 -0.11 -5.02 119.66 118.97 1jnj s GLN 8 Ca 0.13 -2.12 -0.30 0.00 -0.00 0.00 0.00 55.36 53.07 1jnj s GLN 8 Cb -0.12 -2.01 -0.03 0.00 0.00 0.00 0.00 33.01 30.84 1jnj s GLN 8 CO 0.02 -1.26 1.32 0.08 0.00 0.00 0.00 175.29 175.45 1jnj s VAL 9 N 0.11 4.06 0.18 3.63 1.01 -1.26 -3.37 120.40 124.77 1jnj s VAL 9 Ca 0.24 1.36 0.08 0.00 0.00 0.00 0.00 61.98 63.65 1jnj s VAL 9 Cb -0.12 -3.87 -0.04 0.00 0.00 0.00 0.00 36.38 32.35 1jnj s VAL 9 CO -0.09 -0.06 -0.01 -0.31 0.00 0.00 0.00 175.10 174.63 1jnj s TYR 10 N 2.96 2.80 -0.29 5.22 2.02 -0.23 -5.00 117.35 124.84 1jnj s TYR 10 Ca 0.59 -0.16 -0.08 0.00 -0.37 0.00 0.00 57.07 57.05 1jnj s TYR 10 Cb -0.26 -1.35 -0.01 0.00 -0.40 0.00 0.00 41.96 39.94 1jnj s TYR 10 CO 0.21 0.52 0.11 -1.54 -1.57 0.00 0.00 175.55 173.29 1jnj s SER 11 N -2.99 5.33 -0.01 2.29 1.04 -1.26 -2.27 113.70 115.83 1jnj s SER 11 Ca 0.27 -0.47 -0.05 0.00 0.48 0.00 0.00 55.95 56.18 1jnj s SER 11 Cb -0.09 -1.95 -0.03 0.00 0.10 0.00 0.00 66.02 64.05 1jnj s SER 11 CO 0.18 -0.14 0.53 -0.09 0.98 0.00 0.00 173.24 174.69 1jnj h ARG 12 N 8.29 -0.19 -6.38 4.02 1.12 -1.56 -3.42 114.38 116.27 1jnj h ARG 12 Ca -0.34 0.01 -0.55 0.00 -1.11 0.00 0.00 59.98 57.99 1jnj h ARG 12 Cb 1.15 0.04 -0.04 0.00 -0.01 0.00 0.00 29.97 31.12 1jnj h ARG 12 CO 0.60 -0.12 -0.04 -1.01 -3.11 0.00 0.00 179.97 176.29 1jnj s HIS 13 N -2.41 3.62 -0.23 2.20 3.76 -1.25 -4.99 115.29 115.98 1jnj s HIS 13 Ca -0.03 1.14 -0.05 0.00 -0.15 0.00 0.00 55.06 55.97 1jnj s HIS 13 Cb 0.00 -2.43 -0.12 0.00 1.11 0.00 0.00 32.58 31.15 1jnj s HIS 13 CO 0.08 0.41 3.23 -0.35 -0.85 0.00 0.00 174.74 177.26 1jnj n PRO 14 N 0.79 2.22 -1.34 8.40 -0.04 -1.26 -4.60 135.00 139.17 1jnj n PRO 14 Ca -0.05 -1.64 0.09 0.00 -0.04 0.00 0.00 63.50 61.86 1jnj n PRO 14 Cb 0.52 -2.08 -0.05 0.00 -0.04 0.00 0.00 33.50 31.85 1jnj n PRO 14 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1jnj n ALA 15 N 1.77 -2.68 -3.65 0.55 0.00 -1.26 -4.89 120.51 110.34 1jnj n ALA 15 Ca 0.46 0.66 -0.07 0.00 0.00 0.00 0.00 53.44 54.49 1jnj n ALA 15 Cb 0.74 -1.40 -0.07 0.00 0.00 0.00 0.00 19.45 18.72 1jnj n ALA 15 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 1jnj s GLU 16 N -4.67 0.62 -0.10 0.00 -6.30 -1.26 -5.08 118.70 101.92 1jnj s GLU 16 Ca 0.00 1.17 -0.29 0.00 -2.50 0.00 0.00 54.97 53.35 1jnj s GLU 16 Cb 0.00 0.20 -0.07 0.00 0.00 0.00 0.00 34.13 34.26 1jnj s GLU 16 CO 0.00 -0.16 2.04 0.54 0.02 0.00 0.00 175.26 177.70 1jnj s ASN 17 N 1.77 6.02 -1.57 -1.70 6.03 -1.26 -1.91 114.94 122.32 1jnj s ASN 17 Ca -0.09 2.23 0.00 0.00 -1.03 0.00 0.00 52.86 53.97 1jnj s ASN 17 Cb -0.07 -2.52 0.00 0.00 -3.03 0.00 0.00 41.25 35.63 1jnj s ASN 17 CO -0.18 -1.46 0.00 0.61 -2.03 0.00 0.00 177.10 174.04 1jnj n GLY 18 N 5.06 0.05 2.77 0.45 0.00 -0.73 -4.96 105.19 107.84 1jnj n GLY 18 Ca 0.24 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 46.05 1jnj n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1jnj s LYS 19 N -4.64 0.44 0.14 1.61 2.36 -0.80 -4.94 119.74 113.91 1jnj s LYS 19 Ca 0.00 0.14 -0.34 0.00 -2.55 0.00 0.00 55.97 53.22 1jnj s LYS 19 Cb 0.00 -0.79 -0.15 0.00 -1.05 0.00 0.00 37.83 35.84 1jnj s LYS 19 CO 0.00 -0.26 1.46 -1.13 1.55 0.00 0.00 175.35 176.96 1jnj n SER 20 N 4.93 2.47 0.00 1.43 3.41 -1.26 -4.24 113.62 120.37 1jnj n SER 20 Ca -0.11 1.10 0.00 0.00 -0.26 0.00 0.00 58.87 59.61 1jnj n SER 20 Cb 0.50 -1.34 0.00 0.00 -0.26 0.00 0.00 64.21 63.12 1jnj n SER 20 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 1jnj n ASN 21 N 2.91 0.00 -3.66 4.04 5.03 0.07 -4.97 115.26 118.68 1jnj n ASN 21 Ca 0.17 0.00 -0.06 0.00 0.87 0.00 0.00 54.58 55.56 1jnj n ASN 21 Cb 0.26 0.00 -0.07 0.00 -1.02 0.00 0.00 39.78 38.94 1jnj n ASN 21 CO 0.00 0.00 0.00 -0.36 -1.83 0.00 0.00 177.26 175.07 1jnj s PHE 22 N 2.77 -1.01 -0.13 3.10 0.08 -1.26 -3.95 117.98 117.57 1jnj s PHE 22 Ca 0.00 1.90 -0.03 0.00 0.12 0.00 0.00 56.93 58.92 1jnj s PHE 22 Cb 0.00 0.54 -0.03 0.00 -0.57 0.00 0.00 43.02 42.96 1jnj s PHE 22 CO 0.00 -0.54 -0.02 -1.17 -0.10 0.00 0.00 175.22 173.39 1jnj s LEU 23 N 2.33 3.36 -0.35 -0.37 2.96 -0.14 -1.25 118.68 125.22 1jnj s LEU 23 Ca -0.06 -0.04 -0.00 0.00 -0.22 0.00 0.00 54.13 53.81 1jnj s LEU 23 Cb -0.10 -1.79 0.12 0.00 0.50 0.00 0.00 46.19 44.92 1jnj s LEU 23 CO -0.16 0.24 0.18 0.20 -1.32 0.00 0.00 176.35 175.48 1jnj s ASN 24 N -0.06 3.49 -1.22 3.68 0.01 -0.96 -1.59 114.94 118.29 1jnj s ASN 24 Ca 0.02 -1.99 -0.13 0.00 -0.71 0.00 0.00 52.86 50.04 1jnj s ASN 24 Cb -0.13 -0.65 0.17 0.00 0.41 0.00 0.00 41.25 41.05 1jnj s ASN 24 CO 0.02 -0.35 1.49 0.00 -1.51 0.00 0.00 177.10 176.76 1jnj s TYR 26 N 1.57 3.61 -0.03 0.00 5.04 -1.22 -4.02 117.35 122.30 1jnj s TYR 26 Ca 0.43 1.59 0.04 0.00 -2.44 0.00 0.00 57.07 56.69 1jnj s TYR 26 Cb -0.01 -3.25 -0.01 0.00 0.35 0.00 0.00 41.96 39.04 1jnj s TYR 26 CO 0.01 -0.53 -0.15 0.08 -1.34 0.00 0.00 175.55 173.61 1jnj s VAL 27 N 0.19 1.25 0.29 3.14 1.01 -1.22 -0.94 120.40 124.13 1jnj s VAL 27 Ca 0.51 -0.64 -0.13 0.00 0.00 0.00 0.00 61.98 61.72 1jnj s VAL 27 Cb -0.27 -1.07 0.01 0.00 0.00 0.00 0.00 36.38 35.05 1jnj s VAL 27 CO 0.32 0.36 0.57 -0.94 0.00 0.00 0.00 175.10 175.42 1jnj s SER 28 N -0.08 0.07 0.00 3.32 1.04 -0.35 -3.19 113.70 114.51 1jnj s SER 28 Ca -0.00 -1.01 0.00 0.00 0.48 0.00 0.00 55.95 55.42 1jnj s SER 28 Cb -0.09 0.67 0.00 0.00 0.10 0.00 0.00 66.02 66.70 1jnj s SER 28 CO 0.01 -1.30 0.00 0.61 0.98 0.00 0.00 173.24 173.54 1jnj n GLY 29 N -0.45 2.89 3.61 7.32 0.00 -1.18 -0.83 105.19 116.54 1jnj n GLY 29 Ca -0.03 -0.23 -0.29 0.00 0.00 0.00 0.00 46.02 45.48 1jnj n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1jnj s PHE 30 N -2.03 1.66 -0.06 1.61 -0.12 -1.23 -4.47 117.98 113.34 1jnj s PHE 30 Ca 0.00 0.94 -0.31 0.00 -0.05 0.00 0.00 56.93 57.52 1jnj s PHE 30 Cb 0.00 -3.24 0.08 0.00 -0.63 0.00 0.00 43.02 39.23 1jnj s PHE 30 CO 0.00 -3.35 0.72 -3.38 -0.05 0.00 0.00 175.22 169.16 1jnj s HIS 31 N -2.83 -0.62 0.00 3.49 -3.43 -1.25 -2.76 115.29 107.88 1jnj s HIS 31 Ca 0.67 1.04 0.00 0.00 -0.80 0.00 0.00 55.06 55.97 1jnj s HIS 31 Cb -0.19 0.42 0.00 0.00 -1.43 0.00 0.00 32.58 31.38 1jnj s HIS 31 CO 0.59 -0.59 0.00 -0.35 -2.00 0.00 0.00 174.74 172.40 1jnj n PRO 32 N 0.84 3.51 -0.30 -0.38 -0.04 -1.26 -4.35 135.00 133.01 1jnj n PRO 32 Ca -0.18 0.00 0.07 0.00 -0.04 0.00 0.00 63.50 63.35 1jnj n PRO 32 Cb 0.57 0.00 0.22 0.00 -0.04 0.00 0.00 33.50 34.25 1jnj n PRO 32 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 1jnj n SER 33 N 0.00 2.79 -4.16 3.54 3.41 -1.26 -4.77 113.62 113.17 1jnj n SER 33 Ca 0.00 -2.10 -0.39 0.00 -0.26 0.00 0.00 58.87 56.13 1jnj n SER 33 Cb 0.00 -0.37 -0.06 0.00 -0.26 0.00 0.00 64.21 63.52 1jnj n SER 33 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1jnj s ASP 34 N -0.92 6.02 0.05 4.04 2.15 -1.26 -5.03 116.67 121.72 1jnj s ASP 34 Ca 0.32 -3.31 0.03 0.00 0.43 0.00 0.00 52.55 50.02 1jnj s ASP 34 Cb 0.18 -1.97 -0.03 0.00 -0.30 0.00 0.00 42.92 40.81 1jnj s ASP 34 CO 0.20 -0.30 -0.10 -0.51 -0.17 0.00 0.00 175.17 174.28 1jnj s ILE 35 N -0.76 0.77 -0.13 4.11 2.07 -1.26 -0.64 121.20 125.37 1jnj s ILE 35 Ca 0.23 -1.16 0.02 0.00 -1.41 0.00 0.00 60.65 58.33 1jnj s ILE 35 Cb -0.12 -0.79 0.01 0.00 0.13 0.00 0.00 42.46 41.69 1jnj s ILE 35 CO -0.09 -0.31 -0.20 -1.61 -1.91 0.00 0.00 174.94 170.82 1jnj s GLU 36 N -1.63 2.79 -0.42 3.50 2.02 -0.48 -4.96 118.70 119.52 1jnj s GLU 36 Ca -0.07 -0.77 0.04 0.00 0.02 0.00 0.00 54.97 54.19 1jnj s GLU 36 Cb -0.10 -2.26 0.18 0.00 0.10 0.00 0.00 34.13 32.05 1jnj s GLU 36 CO 0.01 -0.00 0.37 0.28 0.02 0.00 0.00 175.26 175.94 1jnj n VAL 37 N 4.03 -1.02 -2.61 2.63 0.31 -1.26 -1.43 118.33 118.98 1jnj n VAL 37 Ca -0.20 -3.56 -0.43 0.00 -0.01 0.00 0.00 64.34 60.14 1jnj n VAL 37 Cb 0.52 -1.71 -0.02 0.00 -0.91 0.00 0.00 33.84 31.72 1jnj n VAL 37 CO 0.00 0.00 0.00 -1.81 -1.32 0.00 0.00 176.83 173.70 1jnj s ASP 38 N -0.15 7.05 0.13 4.52 1.11 -1.26 -4.87 116.67 123.20 1jnj s ASP 38 Ca 0.33 1.40 -0.29 0.00 0.18 0.00 0.00 52.55 54.17 1jnj s ASP 38 Cb 0.05 -2.54 -0.06 0.00 1.07 0.00 0.00 42.92 41.44 1jnj s ASP 38 CO -0.19 -0.71 0.91 -0.76 1.18 0.00 0.00 175.17 175.61 1jnj s LEU 39 N 3.31 4.52 -0.23 1.23 1.02 -1.26 -1.46 118.68 125.81 1jnj s LEU 39 Ca 0.46 1.76 -0.08 0.00 0.02 0.00 0.00 54.13 56.29 1jnj s LEU 39 Cb -0.16 -3.52 0.10 0.00 0.02 0.00 0.00 46.19 42.64 1jnj s LEU 39 CO 0.09 0.00 0.50 -0.22 0.02 0.00 0.00 176.35 176.74 1jnj s LEU 40 N -0.29 -0.82 0.00 1.79 1.98 -0.21 -0.89 118.68 120.24 1jnj s LEU 40 Ca 0.44 1.21 0.00 0.00 -2.89 0.00 0.00 54.13 52.88 1jnj s LEU 40 Cb -0.23 1.70 0.00 0.00 0.66 0.00 0.00 46.19 48.32 1jnj s LEU 40 CO 0.29 -0.23 0.00 0.29 -1.89 0.00 0.00 176.35 174.81 1jnj n LYS 41 N 5.39 0.00 -0.23 1.98 5.02 -0.80 -0.39 118.16 129.13 1jnj n LYS 41 Ca -0.10 0.00 -0.05 0.00 -2.02 0.00 0.00 58.31 56.14 1jnj n LYS 41 Cb 0.49 0.00 0.05 0.00 -0.02 0.00 0.00 35.03 35.56 1jnj n LYS 41 CO 0.00 0.00 0.00 -2.95 -0.52 0.00 0.00 177.40 173.93 1jnj h ASN 42 N 0.00 0.70 0.00 4.39 -1.07 -1.97 -3.42 115.58 114.20 1jnj h ASN 42 Ca 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 56.30 56.36 1jnj h ASN 42 Cb 0.00 -0.16 0.00 0.00 -2.07 0.00 0.00 38.32 36.09 1jnj h ASN 42 CO 0.00 0.50 0.00 0.61 0.07 0.00 0.00 177.43 178.61 1jnj n GLY 43 N -1.28 0.00 2.87 9.14 0.00 -1.26 -5.13 105.19 109.53 1jnj n GLY 43 Ca 0.06 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.92 1jnj n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1jnj s GLU 44 N 0.00 0.05 0.24 1.61 2.12 -1.26 -5.15 118.70 116.30 1jnj s GLU 44 Ca 0.00 0.52 -0.22 0.00 0.36 0.00 0.00 54.97 55.63 1jnj s GLU 44 Cb 0.00 -0.24 -0.09 0.00 0.26 0.00 0.00 34.13 34.06 1jnj s GLU 44 CO 0.00 -0.27 0.78 -0.98 -0.54 0.00 0.00 175.26 174.25 1jnj s ARG 45 N 2.02 4.38 -0.58 4.30 1.70 -1.26 -1.91 118.95 127.60 1jnj s ARG 45 Ca 0.00 1.02 -0.13 0.00 -0.47 0.00 0.00 55.73 56.15 1jnj s ARG 45 Cb -0.12 -2.92 0.14 0.00 -0.57 0.00 0.00 34.95 31.48 1jnj s ARG 45 CO -0.06 0.40 0.51 0.42 -1.08 0.00 0.00 175.30 175.48 1jnj s ILE 46 N -1.48 4.98 -0.31 4.99 1.01 -0.07 -4.90 121.20 125.42 1jnj s ILE 46 Ca 0.43 -1.80 0.19 0.00 0.00 0.00 0.00 60.65 59.48 1jnj s ILE 46 Cb -0.18 -4.19 0.21 0.00 0.01 0.00 0.00 42.46 38.31 1jnj s ILE 46 CO 0.22 -0.88 1.52 -0.33 0.00 0.00 0.00 174.94 175.48 1jnj h GLU 47 N 8.51 0.00 -5.50 2.79 5.08 -1.96 -3.38 114.58 120.13 1jnj h GLU 47 Ca -0.20 0.00 -0.61 0.00 -1.00 0.00 0.00 59.36 57.55 1jnj h GLU 47 Cb 1.08 0.00 -0.06 0.00 0.50 0.00 0.00 28.75 30.27 1jnj h GLU 47 CO 0.93 0.24 2.10 1.17 -1.00 0.00 0.00 179.01 182.45 1jnj n LYS 48 N -3.15 2.77 -3.88 2.33 0.00 -1.26 -4.92 118.16 110.04 1jnj n LYS 48 Ca 0.03 -2.98 -0.36 0.00 0.00 0.00 0.00 58.31 55.00 1jnj n LYS 48 Cb 0.63 -3.50 -0.11 0.00 0.00 0.00 0.00 35.03 32.05 1jnj n LYS 48 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 1jnj s VAL 49 N 5.48 4.72 -1.20 3.15 1.01 -1.26 -4.73 120.40 127.57 1jnj s VAL 49 Ca 0.56 -0.05 -0.05 0.00 0.00 0.00 0.00 61.98 62.44 1jnj s VAL 49 Cb 0.05 -3.17 0.11 0.00 0.00 0.00 0.00 36.38 33.37 1jnj s VAL 49 CO 0.07 0.40 2.44 1.21 0.00 0.00 0.00 175.10 179.22 1jnj n GLU 50 N 4.14 4.31 -1.46 2.72 2.13 0.53 -4.93 120.64 128.08 1jnj n GLU 50 Ca -0.16 -3.31 -0.31 0.00 0.66 0.00 0.00 57.16 54.04 1jnj n GLU 50 Cb 0.52 -2.56 0.07 0.00 0.27 0.00 0.00 31.44 29.73 1jnj n GLU 50 CO 0.00 0.00 0.00 -3.38 -0.41 0.00 0.00 177.13 173.34 1jnj s HIS 51 N -1.22 2.92 0.20 4.31 -3.43 -1.26 -4.22 115.29 112.58 1jnj s HIS 51 Ca 0.55 1.46 -0.09 0.00 -0.80 0.00 0.00 55.06 56.18 1jnj s HIS 51 Cb 0.21 -2.94 -0.07 0.00 -1.43 0.00 0.00 32.58 28.35 1jnj s HIS 51 CO -0.11 -1.44 0.50 -1.54 -2.00 0.00 0.00 174.74 170.15 1jnj s SER 52 N -3.66 6.61 1.00 7.38 1.04 -0.44 -4.99 113.70 120.65 1jnj s SER 52 Ca 0.59 0.85 -0.12 0.00 0.48 0.00 0.00 55.95 57.76 1jnj s SER 52 Cb -0.15 -2.20 0.16 0.00 0.10 0.00 0.00 66.02 63.93 1jnj s SER 52 CO 0.55 -0.02 0.93 0.47 0.98 0.00 0.00 173.24 176.15 1jnj n ASP 53 N 0.04 -0.71 -4.69 7.02 9.92 -1.26 -4.47 116.55 122.41 1jnj n ASP 53 Ca -0.01 0.24 -0.42 0.00 -0.53 0.00 0.00 54.79 54.07 1jnj n ASP 53 Cb 0.52 -1.35 -0.03 0.00 -0.64 0.00 0.00 41.12 39.62 1jnj n ASP 53 CO 0.00 0.00 0.00 -0.22 0.13 0.00 0.00 177.20 177.11 1jnj s LEU 54 N -5.52 4.39 -0.55 0.64 1.98 -1.26 -4.76 118.68 113.59 1jnj s LEU 54 Ca 0.65 2.65 0.04 0.00 -2.89 0.00 0.00 54.13 54.58 1jnj s LEU 54 Cb -0.23 -3.56 0.14 0.00 0.66 0.00 0.00 46.19 43.20 1jnj s LEU 54 CO 0.62 -0.98 0.31 -0.55 -1.89 0.00 0.00 176.35 173.86 1jnj s SER 55 N 2.88 4.29 -0.10 3.68 0.15 -0.18 -5.03 113.70 119.39 1jnj s SER 55 Ca 0.80 -3.15 -0.25 0.00 0.70 0.00 0.00 55.95 54.05 1jnj s SER 55 Cb -0.43 -1.55 -0.03 0.00 -1.71 0.00 0.00 66.02 62.30 1jnj s SER 55 CO 0.36 -0.20 0.79 0.72 1.20 0.00 0.00 173.24 176.10 1jnj s PHE 56 N -0.45 3.52 0.22 3.44 -0.71 -1.26 -2.94 117.98 119.79 1jnj s PHE 56 Ca 0.19 1.31 -0.30 0.00 -1.04 0.00 0.00 56.93 57.09 1jnj s PHE 56 Cb -0.21 -2.93 -0.09 0.00 -1.21 0.00 0.00 43.02 38.58 1jnj s PHE 56 CO -0.04 -0.06 1.26 0.45 -1.34 0.00 0.00 175.22 175.49 1jnj s SER 57 N 0.98 6.97 0.55 1.98 0.15 -1.26 -4.90 113.70 118.17 1jnj s SER 57 Ca 0.40 2.38 0.29 0.00 0.70 0.00 0.00 55.95 59.71 1jnj s SER 57 Cb -0.18 -2.61 1.46 0.00 -1.71 0.00 0.00 66.02 62.98 1jnj s SER 57 CO 0.17 -0.45 1.92 0.11 1.20 0.00 0.00 173.24 176.19 1jnj h LYS 58 N 4.98 0.00 -2.75 5.44 1.57 -1.96 -3.05 116.57 120.80 1jnj h LYS 58 Ca -0.45 0.00 -0.51 0.00 -1.87 0.00 0.00 60.65 57.82 1jnj h LYS 58 Cb 1.22 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.53 1jnj h LYS 58 CO 0.74 0.00 2.54 -0.25 -0.57 0.00 0.00 179.45 181.91 1jnj n ASP 59 N -4.12 7.41 -3.50 0.86 9.92 -1.26 -4.71 116.55 121.15 1jnj n ASP 59 Ca 0.13 -2.51 -0.19 0.00 -0.53 0.00 0.00 54.79 51.69 1jnj n ASP 59 Cb 0.78 -1.47 0.02 0.00 -0.64 0.00 0.00 41.12 39.81 1jnj n ASP 59 CO 0.00 0.00 0.00 0.79 0.13 0.00 0.00 177.20 178.12 1jnj n TRP 60 N 3.31 -2.32 -3.96 1.24 7.02 -1.19 -5.02 117.44 116.53 1jnj n TRP 60 Ca 0.65 0.80 -0.10 0.00 -1.02 0.00 0.00 57.50 57.83 1jnj n TRP 60 Cb 0.41 -3.49 -0.03 0.00 -2.42 0.00 0.00 31.31 25.79 1jnj n TRP 60 CO 0.00 0.00 0.00 0.45 -2.02 0.00 0.00 177.69 176.12 1jnj n SER 61 N -2.39 -0.78 -3.53 -0.99 2.88 -1.16 -5.03 113.62 102.62 1jnj n SER 61 Ca -0.13 -2.27 -0.01 0.00 -1.33 0.00 0.00 58.87 55.14 1jnj n SER 61 Cb 0.59 1.51 -0.05 0.00 -0.75 0.00 0.00 64.21 65.51 1jnj n SER 61 CO 0.00 0.00 0.00 0.12 -1.23 0.00 0.00 175.04 173.93 1jnj s PHE 62 N -3.47 -0.72 0.21 0.66 5.36 -1.11 -4.30 117.98 114.62 1jnj s PHE 62 Ca 0.20 1.32 -0.22 0.00 -0.96 0.00 0.00 56.93 57.27 1jnj s PHE 62 Cb -0.00 0.43 0.06 0.00 -0.34 0.00 0.00 43.02 43.17 1jnj s PHE 62 CO 0.15 -0.36 0.94 1.52 -1.46 0.00 0.00 175.22 176.01 1jnj s TYR 63 N 2.02 -0.02 -0.16 10.12 -0.85 -1.15 -3.12 117.35 124.19 1jnj s TYR 63 Ca -0.06 -0.39 -0.30 0.00 -0.52 0.00 0.00 57.07 55.80 1jnj s TYR 63 Cb -0.06 0.70 0.13 0.00 0.38 0.00 0.00 41.96 43.12 1jnj s TYR 63 CO -0.17 -1.02 1.06 -0.48 -1.52 0.00 0.00 175.55 173.42 1jnj s LEU 64 N -3.12 -0.29 -0.11 -3.49 2.34 -1.19 -1.01 118.68 111.80 1jnj s LEU 64 Ca 0.16 0.24 -0.03 0.00 0.06 0.00 0.00 54.13 54.56 1jnj s LEU 64 Cb -0.03 1.72 -0.03 0.00 -0.56 0.00 0.00 46.19 47.29 1jnj s LEU 64 CO 0.05 -0.33 0.01 -0.22 -1.06 0.00 0.00 176.35 174.80 1jnj s LEU 65 N -1.43 3.57 -0.35 1.48 0.20 -1.26 -3.39 118.68 117.49 1jnj s LEU 65 Ca 0.02 0.10 -0.00 0.00 0.69 0.00 0.00 54.13 54.93 1jnj s LEU 65 Cb -0.01 -1.84 0.13 0.00 -0.43 0.00 0.00 46.19 44.05 1jnj s LEU 65 CO -0.02 0.32 0.19 -0.31 -0.29 0.00 0.00 176.35 176.24 1jnj s TYR 66 N -0.52 0.97 0.02 5.38 1.51 -1.26 -1.33 117.35 122.13 1jnj s TYR 66 Ca 0.09 -1.64 0.04 0.00 -1.01 0.00 0.00 57.07 54.54 1jnj s TYR 66 Cb -0.12 -1.17 -0.02 0.00 -0.11 0.00 0.00 41.96 40.55 1jnj s TYR 66 CO 0.02 -0.83 -0.11 1.52 -1.11 0.00 0.00 175.55 175.05 1jnj s TYR 67 N 1.19 0.95 0.02 2.71 1.13 -1.26 -3.26 117.35 118.83 1jnj s TYR 67 Ca 0.15 -0.29 0.02 0.00 -1.41 0.00 0.00 57.07 55.54 1jnj s TYR 67 Cb -0.21 -0.58 -0.01 0.00 -1.10 0.00 0.00 41.96 40.05 1jnj s TYR 67 CO -0.09 -0.00 -0.07 -0.08 -2.51 0.00 0.00 175.55 172.80 1jnj s THR 68 N -0.68 0.53 -1.43 -3.49 -1.32 -0.62 -0.35 115.64 108.29 1jnj s THR 68 Ca 0.00 -0.68 -0.14 0.00 -1.21 0.00 0.00 61.69 59.67 1jnj s THR 68 Cb -0.06 -0.53 0.06 0.00 -1.51 0.00 0.00 72.50 70.46 1jnj s THR 68 CO 0.00 -0.12 2.15 -1.84 -2.21 0.00 0.00 174.62 172.61 1jnj n GLU 69 N 2.18 2.97 -2.13 7.08 -0.00 -1.26 -0.97 120.64 128.52 1jnj n GLU 69 Ca -0.18 -2.76 -0.39 0.00 -0.00 0.00 0.00 57.16 53.82 1jnj n GLU 69 Cb 0.56 -3.25 -0.01 0.00 -0.00 0.00 0.00 31.44 28.74 1jnj n GLU 69 CO 0.00 0.00 0.00 -0.59 0.00 0.00 0.00 177.13 176.54 1jnj s PHE 70 N 2.88 2.94 -0.27 -1.84 -0.71 -1.25 -4.50 117.98 115.22 1jnj s PHE 70 Ca 0.46 1.45 0.02 0.00 -1.04 0.00 0.00 56.93 57.82 1jnj s PHE 70 Cb 0.13 -3.60 0.07 0.00 -1.21 0.00 0.00 43.02 38.41 1jnj s PHE 70 CO -0.07 -1.83 -0.03 0.99 -1.34 0.00 0.00 175.22 172.94 1jnj s THR 71 N -1.26 1.80 -1.23 -4.49 2.01 -1.26 -0.75 115.64 110.46 1jnj s THR 71 Ca 0.55 -1.61 -0.19 0.00 0.31 0.00 0.00 61.69 60.74 1jnj s THR 71 Cb -0.37 -2.12 0.07 0.00 0.01 0.00 0.00 72.50 70.09 1jnj s THR 71 CO 0.47 -0.26 1.66 -2.16 -0.69 0.00 0.00 174.62 173.64 1jnj s PRO 72 N 1.23 3.89 -0.57 4.92 0.04 -1.26 -4.82 135.00 138.42 1jnj s PRO 72 Ca -0.01 -1.79 -0.27 0.00 0.04 0.00 0.00 61.00 58.96 1jnj s PRO 72 Cb -0.19 -5.48 0.00 0.00 0.04 0.00 0.00 34.50 28.87 1jnj s PRO 72 CO -0.08 -2.23 1.57 0.95 0.04 0.00 0.00 177.00 177.24 1jnj s THR 73 N 4.34 3.63 0.00 1.26 -4.23 -1.26 -1.77 115.64 117.61 1jnj s THR 73 Ca 0.52 0.49 0.00 0.00 -1.18 0.00 0.00 61.69 61.52 1jnj s THR 73 Cb 0.03 -4.26 0.00 0.00 1.34 0.00 0.00 72.50 69.61 1jnj s THR 73 CO 0.03 -1.08 0.00 -0.62 -0.54 0.00 0.00 174.62 172.41 1jnj n GLU 74 N 8.85 0.00 -1.27 3.99 1.02 -1.26 -2.76 120.64 129.21 1jnj n GLU 74 Ca 0.15 0.00 -0.21 0.00 -0.02 0.00 0.00 57.16 57.08 1jnj n GLU 74 Cb 0.50 0.00 -0.09 0.00 -0.02 0.00 0.00 31.44 31.82 1jnj n GLU 74 CO 0.00 0.00 0.00 1.17 1.18 0.00 0.00 177.13 179.48 1jnj n LYS 75 N 14.00 2.21 -2.54 3.49 4.81 -1.26 -4.93 118.16 133.93 1jnj n LYS 75 Ca 0.00 -1.78 -0.36 0.00 -0.87 0.00 0.00 58.31 55.30 1jnj n LYS 75 Cb 0.00 -2.05 -0.04 0.00 0.02 0.00 0.00 35.03 32.96 1jnj n LYS 75 CO 0.00 0.00 0.00 0.34 1.17 0.00 0.00 177.40 178.91 1jnj s ASP 76 N 0.98 6.60 -0.39 3.14 -1.08 -1.11 -5.03 116.67 119.78 1jnj s ASP 76 Ca 0.60 2.00 0.03 0.00 -0.52 0.00 0.00 52.55 54.66 1jnj s ASP 76 Cb 0.35 -2.58 0.16 0.00 -1.46 0.00 0.00 42.92 39.39 1jnj s ASP 76 CO -0.13 -0.60 0.36 -0.70 0.52 0.00 0.00 175.17 174.62 1jnj s GLU 77 N -2.77 0.70 0.46 4.34 2.12 -1.26 -4.91 118.70 117.38 1jnj s GLU 77 Ca 0.61 -1.21 -0.23 0.00 0.36 0.00 0.00 54.97 54.51 1jnj s GLU 77 Cb -0.20 -0.93 -0.07 0.00 0.26 0.00 0.00 34.13 33.19 1jnj s GLU 77 CO 0.25 -1.25 1.14 0.71 -0.54 0.00 0.00 175.26 175.57 1jnj s TYR 78 N 1.05 2.91 0.19 5.30 1.51 -1.26 -3.82 117.35 123.24 1jnj s TYR 78 Ca 0.21 1.55 -0.05 0.00 -1.01 0.00 0.00 57.07 57.77 1jnj s TYR 78 Cb -0.13 -3.32 -0.03 0.00 -0.11 0.00 0.00 41.96 38.38 1jnj s TYR 78 CO -0.05 -1.36 0.22 0.00 -1.11 0.00 0.00 175.55 173.25 1jnj s ALA 79 N -1.61 0.61 -0.07 3.71 0.00 0.48 -2.13 121.76 122.74 1jnj s ALA 79 Ca 0.64 -1.34 -0.01 0.00 0.00 0.00 0.00 51.96 51.25 1jnj s ALA 79 Cb -0.27 1.13 0.03 0.00 0.00 0.00 0.00 23.12 24.01 1jnj s ALA 79 CO 0.32 -0.64 -0.00 0.00 0.00 0.00 0.00 175.76 175.44 1jnj s ARG 81 N 1.95 4.02 -0.18 0.00 3.52 -0.53 -1.59 118.95 126.13 1jnj s ARG 81 Ca 0.05 2.13 -0.03 0.00 -0.13 0.00 0.00 55.73 57.75 1jnj s ARG 81 Cb -0.12 -2.78 0.06 0.00 -1.56 0.00 0.00 34.95 30.54 1jnj s ARG 81 CO -0.05 -0.44 0.04 0.08 -0.81 0.00 0.00 175.30 174.12 1jnj s VAL 82 N -1.26 0.43 -0.45 7.11 1.01 -0.51 -4.15 120.40 122.58 1jnj s VAL 82 Ca 0.56 -0.43 0.03 0.00 0.00 0.00 0.00 61.98 62.14 1jnj s VAL 82 Cb -0.37 -0.92 0.15 0.00 0.00 0.00 0.00 36.38 35.24 1jnj s VAL 82 CO 0.48 -0.16 0.30 0.21 0.00 0.00 0.00 175.10 175.93 1jnj s ASN 83 N 1.91 3.02 0.60 3.32 2.47 -0.51 -0.81 114.94 124.94 1jnj s ASN 83 Ca 0.00 -2.84 -0.15 0.00 0.42 0.00 0.00 52.86 50.29 1jnj s ASN 83 Cb -0.16 -0.81 -0.03 0.00 -1.45 0.00 0.00 41.25 38.79 1jnj s ASN 83 CO -0.08 -0.22 1.05 -2.28 -3.72 0.00 0.00 177.10 171.85 1jnj s HIS 84 N 0.15 3.08 0.36 0.43 5.65 -1.26 -1.38 115.29 122.32 1jnj s HIS 84 Ca 0.23 1.48 0.10 0.00 0.25 0.00 0.00 55.06 57.12 1jnj s HIS 84 Cb -0.13 -2.95 0.85 0.00 -1.18 0.00 0.00 32.58 29.17 1jnj s HIS 84 CO -0.08 -1.03 1.87 -0.24 -0.65 0.00 0.00 174.74 174.61 1jnj h VAL 85 N 0.27 0.82 0.00 0.89 3.04 -1.25 -0.89 116.25 119.13 1jnj h VAL 85 Ca -0.46 -0.23 -0.02 0.00 -1.01 0.00 0.00 66.70 64.98 1jnj h VAL 85 Cb 1.21 0.11 -0.00 0.00 -2.01 0.00 0.00 31.29 30.60 1jnj h VAL 85 CO 0.58 0.12 -0.12 0.00 -1.01 0.00 0.00 177.57 177.14 1jnj h THR 86 N 0.66 0.22 -2.96 3.17 1.03 -1.91 -3.41 112.91 109.70 1jnj h THR 86 Ca 0.44 -1.13 -0.57 0.00 -0.01 0.00 0.00 66.41 65.15 1jnj h THR 86 Cb 0.75 1.94 -0.04 0.00 -1.07 0.00 0.00 68.15 69.74 1jnj h THR 86 CO -0.20 0.11 1.02 -0.76 -0.01 0.00 0.00 175.52 175.69 1jnj s LEU 87 N -6.32 3.93 0.52 0.00 1.02 -0.34 -4.89 118.68 112.60 1jnj s LEU 87 Ca 0.04 1.44 0.24 0.00 0.02 0.00 0.00 54.13 55.88 1jnj s LEU 87 Cb 0.07 -3.54 1.42 0.00 0.02 0.00 0.00 46.19 44.16 1jnj s LEU 87 CO 0.65 -1.11 2.10 0.28 0.02 0.00 0.00 176.35 178.30 1jnj h SER 88 N 9.71 0.00 -4.01 2.29 0.02 -1.82 -3.43 113.55 116.31 1jnj h SER 88 Ca -0.29 0.00 -0.66 0.00 -0.84 0.00 0.00 61.79 60.00 1jnj h SER 88 Cb 1.12 0.00 -0.31 0.00 0.14 0.00 0.00 62.40 63.35 1jnj h SER 88 CO 1.01 0.10 -0.87 -1.10 -1.14 0.00 0.00 176.83 174.83 1jnj s GLN 89 N -4.45 2.35 -0.61 3.45 -1.52 -1.26 -5.08 119.66 112.54 1jnj s GLN 89 Ca -0.04 -0.84 -0.27 0.00 -1.95 0.00 0.00 55.36 52.27 1jnj s GLN 89 Cb 0.14 -2.01 -0.01 0.00 -0.22 0.00 0.00 33.01 30.92 1jnj s GLN 89 CO 0.61 0.36 1.69 -1.25 -0.25 0.00 0.00 175.29 176.44 1jnj s PRO 90 N -0.14 2.88 -0.72 2.91 0.04 -1.26 -4.75 135.00 133.96 1jnj s PRO 90 Ca -0.03 0.49 -0.27 0.00 0.04 0.00 0.00 61.00 61.23 1jnj s PRO 90 Cb -0.13 -4.30 0.03 0.00 0.04 0.00 0.00 34.50 30.14 1jnj s PRO 90 CO 0.03 -2.45 1.26 0.21 0.04 0.00 0.00 177.00 176.10 1jnj s LYS 91 N 6.48 3.23 -0.89 4.56 2.20 0.01 -4.80 119.74 130.52 1jnj s LYS 91 Ca 0.60 -0.19 -0.21 0.00 -0.36 0.00 0.00 55.97 55.81 1jnj s LYS 91 Cb -0.12 -4.16 0.10 0.00 -1.51 0.00 0.00 37.83 32.13 1jnj s LYS 91 CO 0.21 -2.09 1.18 0.42 -0.36 0.00 0.00 175.35 174.71 1jnj s ILE 92 N 5.62 4.42 -0.48 5.43 -1.09 -1.26 -1.42 121.20 132.41 1jnj s ILE 92 Ca 0.36 -1.07 -0.29 0.00 -2.23 0.00 0.00 60.65 57.42 1jnj s ILE 92 Cb -0.08 -4.84 0.02 0.00 -1.58 0.00 0.00 42.46 35.99 1jnj s ILE 92 CO 0.16 -1.62 1.25 -0.69 -1.23 0.00 0.00 174.94 172.82 1jnj s VAL 93 N 3.62 4.05 0.34 2.92 1.01 -0.62 -4.89 120.40 126.82 1jnj s VAL 93 Ca 0.34 1.04 -0.27 0.00 0.00 0.00 0.00 61.98 63.09 1jnj s VAL 93 Cb -0.06 -4.49 -0.09 0.00 0.00 0.00 0.00 36.38 31.74 1jnj s VAL 93 CO -0.05 -1.00 1.07 -1.59 0.00 0.00 0.00 175.10 173.53 1jnj s LYS 94 N 4.77 4.38 -0.22 2.72 -2.85 -1.26 -1.34 119.74 125.94 1jnj s LYS 94 Ca 0.52 1.65 -0.29 0.00 -1.00 0.00 0.00 55.97 56.85 1jnj s LYS 94 Cb -0.09 -2.84 -0.00 0.00 -2.06 0.00 0.00 37.83 32.83 1jnj s LYS 94 CO 0.31 0.02 1.22 -0.46 0.10 0.00 0.00 175.35 176.53 1jnj s TRP 95 N -1.42 2.92 0.40 1.78 -0.00 -0.91 -4.92 118.94 116.79 1jnj s TRP 95 Ca 0.52 1.08 -0.24 0.00 -0.00 0.00 0.00 56.10 57.45 1jnj s TRP 95 Cb -0.27 -3.56 -0.09 0.00 -0.00 0.00 0.00 33.47 29.56 1jnj s TRP 95 CO 0.34 -1.42 1.07 0.34 -0.00 0.00 0.00 176.95 177.28 1jnj s ASP 96 N 1.98 6.71 -0.28 5.86 2.15 -1.26 -4.78 116.67 127.06 1jnj s ASP 96 Ca 0.52 2.10 0.10 0.00 0.43 0.00 0.00 52.55 55.70 1jnj s ASP 96 Cb -0.19 -2.59 0.47 0.00 -0.30 0.00 0.00 42.92 40.31 1jnj s ASP 96 CO 0.15 -0.53 1.18 -1.14 -0.17 0.00 0.00 175.17 174.66 1jnj n ARG 97 N -0.03 3.24 -1.69 4.34 0.63 -1.26 -4.81 116.66 117.08 1jnj n ARG 97 Ca 0.05 -4.03 -0.34 0.00 -0.92 0.00 0.00 57.85 52.62 1jnj n ARG 97 Cb 0.49 -2.14 -0.04 0.00 0.45 0.00 0.00 32.46 31.22 1jnj n ARG 97 CO 0.00 0.00 0.00 -3.47 -2.51 0.00 0.00 177.63 171.65 1jnj n ASP 98 N -0.70 7.40 0.00 6.15 2.03 -1.26 -5.09 116.55 125.09 1jnj n ASP 98 Ca 0.37 -3.05 0.00 0.00 0.52 0.00 0.00 54.79 52.63 1jnj n ASP 98 Cb 0.94 -1.34 0.00 0.00 -0.72 0.00 0.00 41.12 39.99 1jnj n ASP 98 CO 0.00 0.00 0.00 0.23 -1.92 0.00 0.00 177.20 175.51