#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jnj h ILE 1 N 0.00 1.11 -0.67 2.02 -0.00 -2.06 -3.36 117.51 114.56 1jnj h ILE 1 Ca 0.00 -0.32 -0.67 0.00 -0.00 0.00 0.00 64.86 63.87 1jnj h ILE 1 Cb 0.00 0.09 -0.07 0.00 -0.00 0.00 0.00 36.82 36.84 1jnj h ILE 1 CO 0.00 0.17 2.33 0.00 -0.00 0.00 0.00 178.15 180.65 1jnj n GLN 2 N -4.45 3.03 -2.23 2.19 6.02 -1.26 -4.45 117.38 116.23 1jnj n GLN 2 Ca 0.10 -3.10 -0.43 0.00 -0.01 0.00 0.00 57.00 53.57 1jnj n GLN 2 Cb 0.13 -3.46 -0.02 0.00 1.02 0.00 0.00 30.24 27.90 1jnj n GLN 2 CO 0.00 0.00 0.00 1.03 -1.01 0.00 0.00 177.06 177.08 1jnj s ARG 3 N 4.16 3.86 0.16 -1.09 0.52 -1.23 -4.98 118.95 120.35 1jnj s ARG 3 Ca 0.53 1.53 -0.31 0.00 -0.52 0.00 0.00 55.73 56.97 1jnj s ARG 3 Cb 0.06 -3.97 -0.09 0.00 0.52 0.00 0.00 34.95 31.47 1jnj s ARG 3 CO 0.05 -1.20 1.44 0.99 0.02 0.00 0.00 175.30 176.59 1jnj s THR 4 N 4.83 2.99 0.08 0.02 2.01 -1.26 -4.37 115.64 119.93 1jnj s THR 4 Ca 0.66 0.74 -0.31 0.00 0.31 0.00 0.00 61.69 63.09 1jnj s THR 4 Cb -0.22 -3.48 -0.06 0.00 0.01 0.00 0.00 72.50 68.75 1jnj s THR 4 CO 0.27 0.08 1.24 -2.16 -0.69 0.00 0.00 174.62 173.35 1jnj s PRO 5 N 0.68 4.41 -0.24 4.92 0.04 -1.26 -4.66 135.00 138.88 1jnj s PRO 5 Ca 0.64 1.84 -0.23 0.00 0.04 0.00 0.00 61.00 63.29 1jnj s PRO 5 Cb -0.40 -3.32 -0.01 0.00 0.04 0.00 0.00 34.50 30.81 1jnj s PRO 5 CO 0.34 -0.29 0.77 0.21 0.04 0.00 0.00 177.00 178.06 1jnj s LYS 6 N 1.05 4.18 -0.09 4.56 2.20 -0.14 -4.95 119.74 126.54 1jnj s LYS 6 Ca 0.60 0.84 -0.15 0.00 -0.36 0.00 0.00 55.97 56.90 1jnj s LYS 6 Cb -0.31 -3.64 -0.05 0.00 -1.51 0.00 0.00 37.83 32.32 1jnj s LYS 6 CO 0.30 -0.46 0.36 0.96 -0.36 0.00 0.00 175.35 176.15 1jnj s ILE 7 N 2.65 5.20 -0.41 5.43 -0.00 -1.26 -1.37 121.20 131.43 1jnj s ILE 7 Ca 0.33 0.72 0.07 0.00 -0.00 0.00 0.00 60.65 61.76 1jnj s ILE 7 Cb -0.15 -3.69 0.22 0.00 -0.00 0.00 0.00 42.46 38.84 1jnj s ILE 7 CO 0.08 0.46 0.52 0.00 -0.00 0.00 0.00 174.94 176.00 1jnj n GLN 8 N 2.88 0.56 -2.33 0.37 0.00 -0.41 -5.02 117.38 113.44 1jnj n GLN 8 Ca -0.12 -3.00 -0.42 0.00 0.00 0.00 0.00 57.00 53.46 1jnj n GLN 8 Cb 0.52 -1.37 -0.03 0.00 0.00 0.00 0.00 30.24 29.36 1jnj n GLN 8 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.06 177.14 1jnj s VAL 9 N -0.55 3.92 0.40 -0.39 1.01 -1.26 -3.79 120.40 119.74 1jnj s VAL 9 Ca 0.34 1.30 0.07 0.00 0.00 0.00 0.00 61.98 63.69 1jnj s VAL 9 Cb 0.13 -3.84 -0.07 0.00 0.00 0.00 0.00 36.38 32.60 1jnj s VAL 9 CO -0.15 0.02 0.04 -0.31 0.00 0.00 0.00 175.10 174.70 1jnj s TYR 10 N 2.09 2.53 -0.12 5.22 2.02 0.03 -4.98 117.35 124.14 1jnj s TYR 10 Ca 0.60 -0.63 -0.02 0.00 -0.37 0.00 0.00 57.07 56.65 1jnj s TYR 10 Cb -0.29 -1.77 -0.03 0.00 -0.40 0.00 0.00 41.96 39.47 1jnj s TYR 10 CO 0.25 0.41 -0.03 -1.54 -1.57 0.00 0.00 175.55 173.07 1jnj s SER 11 N -3.74 4.90 -0.06 2.29 1.04 -1.26 -1.58 113.70 115.29 1jnj s SER 11 Ca 0.36 -0.03 -0.22 0.00 0.48 0.00 0.00 55.95 56.54 1jnj s SER 11 Cb 0.08 -1.58 -0.17 0.00 0.10 0.00 0.00 66.02 64.45 1jnj s SER 11 CO 0.19 0.26 0.90 -0.09 0.98 0.00 0.00 173.24 175.48 1jnj h ARG 12 N 6.00 -0.15 -6.40 4.02 2.43 -1.27 -3.47 114.38 115.54 1jnj h ARG 12 Ca -0.40 0.01 -0.61 0.00 -0.81 0.00 0.00 59.98 58.17 1jnj h ARG 12 Cb 1.19 0.03 -0.13 0.00 -0.42 0.00 0.00 29.97 30.64 1jnj h ARG 12 CO 0.59 0.33 -0.71 -1.01 -1.51 0.00 0.00 179.97 177.66 1jnj s HIS 13 N -3.37 2.64 0.21 2.20 3.76 -1.23 -4.99 115.29 114.50 1jnj s HIS 13 Ca -0.13 -0.22 -0.30 0.00 -0.15 0.00 0.00 55.06 54.25 1jnj s HIS 13 Cb 0.00 -1.27 -0.09 0.00 1.11 0.00 0.00 32.58 32.34 1jnj s HIS 13 CO 0.51 0.53 1.31 -1.25 -0.85 0.00 0.00 174.74 175.00 1jnj s PRO 14 N -2.97 4.39 0.39 8.40 0.04 -1.26 -4.68 135.00 139.30 1jnj s PRO 14 Ca 0.26 2.06 -0.26 0.00 0.04 0.00 0.00 61.00 63.10 1jnj s PRO 14 Cb -0.08 -3.19 -0.09 0.00 0.04 0.00 0.00 34.50 31.18 1jnj s PRO 14 CO 0.16 -0.24 1.20 0.00 0.04 0.00 0.00 177.00 178.16 1jnj s ALA 15 N 0.02 3.23 -0.13 8.56 0.00 0.12 -4.95 121.76 128.61 1jnj s ALA 15 Ca 0.56 1.05 -0.04 0.00 0.00 0.00 0.00 51.96 53.53 1jnj s ALA 15 Cb -0.37 -3.41 0.06 0.00 0.00 0.00 0.00 23.12 19.40 1jnj s ALA 15 CO 0.39 -0.58 0.12 -1.21 0.00 0.00 0.00 175.76 174.49 1jnj s GLU 16 N -2.17 0.05 -0.18 0.00 2.02 -1.26 -5.11 118.70 112.04 1jnj s GLU 16 Ca 0.55 0.22 -0.28 0.00 0.02 0.00 0.00 54.97 55.48 1jnj s GLU 16 Cb -0.33 -1.08 -0.05 0.00 0.10 0.00 0.00 34.13 32.77 1jnj s GLU 16 CO 0.42 -0.51 2.10 -0.80 0.02 0.00 0.00 175.26 176.49 1jnj s ASN 17 N 2.21 5.74 0.00 -0.19 -0.87 -1.26 -1.53 114.94 119.04 1jnj s ASN 17 Ca 0.04 1.98 0.00 0.00 -1.57 0.00 0.00 52.86 53.30 1jnj s ASN 17 Cb -0.14 -2.52 0.00 0.00 -0.02 0.00 0.00 41.25 38.57 1jnj s ASN 17 CO -0.07 -1.72 0.00 0.61 -2.57 0.00 0.00 177.10 173.34 1jnj n GLY 18 N 5.43 0.67 3.14 0.66 0.00 -0.42 -4.82 105.19 109.86 1jnj n GLY 18 Ca 0.27 -0.78 -0.11 0.00 0.00 0.00 0.00 46.02 45.40 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 -4.45 0.27 -0.01 1.61 2.36 -0.58 -5.01 119.74 113.93 1jnj s LYS 19 Ca 0.00 0.74 -0.30 0.00 -2.55 0.00 0.00 55.97 53.85 1jnj s LYS 19 Cb 0.00 -0.00 -0.06 0.00 -1.05 0.00 0.00 37.83 36.72 1jnj s LYS 19 CO 0.00 -0.20 1.45 0.45 1.55 0.00 0.00 175.35 178.60 1jnj s SER 20 N 1.77 6.80 0.00 1.43 0.15 -1.26 -4.44 113.70 118.15 1jnj s SER 20 Ca -0.06 2.15 0.00 0.00 0.70 0.00 0.00 55.95 58.74 1jnj s SER 20 Cb -0.10 -2.56 0.00 0.00 -1.71 0.00 0.00 66.02 61.65 1jnj s SER 20 CO -0.10 -0.77 0.00 0.59 1.20 0.00 0.00 173.24 174.16 1jnj n ASN 21 N 5.66 0.04 -3.73 5.45 3.02 0.37 -4.97 115.26 121.09 1jnj n ASN 21 Ca 0.14 0.00 -0.14 0.00 -0.03 0.00 0.00 54.58 54.55 1jnj n ASN 21 Cb 0.43 0.00 -0.14 0.00 -0.61 0.00 0.00 39.78 39.46 1jnj n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.62 0.00 0.00 177.26 174.28 1jnj s PHE 22 N 2.16 -0.19 -0.12 3.10 0.08 -1.26 -2.97 117.98 118.77 1jnj s PHE 22 Ca 0.00 0.55 -0.02 0.00 0.12 0.00 0.00 56.93 57.58 1jnj s PHE 22 Cb 0.00 -0.11 -0.03 0.00 -0.57 0.00 0.00 43.02 42.32 1jnj s PHE 22 CO 0.00 -0.20 -0.04 -1.17 -0.10 0.00 0.00 175.22 173.71 1jnj s LEU 23 N 1.45 3.25 -0.30 -0.37 2.96 -0.03 -0.71 118.68 124.91 1jnj s LEU 23 Ca -0.06 -0.08 0.03 0.00 -0.22 0.00 0.00 54.13 53.80 1jnj s LEU 23 Cb -0.12 -1.76 0.08 0.00 0.50 0.00 0.00 46.19 44.90 1jnj s LEU 23 CO -0.06 0.24 -0.01 0.20 -1.32 0.00 0.00 176.35 175.40 1jnj s ASN 24 N -0.07 4.58 -0.21 3.68 0.02 -0.62 -1.63 114.94 120.70 1jnj s ASN 24 Ca 0.02 -1.82 -0.29 0.00 -1.02 0.00 0.00 52.86 49.75 1jnj s ASN 24 Cb -0.13 -1.55 0.00 0.00 0.02 0.00 0.00 41.25 39.59 1jnj s ASN 24 CO 0.03 -0.31 1.05 0.00 0.02 0.00 0.00 177.10 177.90 1jnj s TYR 26 N 3.05 2.50 0.01 0.00 6.14 -1.25 -1.18 117.35 126.63 1jnj s TYR 26 Ca 0.46 -0.88 0.03 0.00 0.64 0.00 0.00 57.07 57.31 1jnj s TYR 26 Cb -0.16 -1.66 -0.01 0.00 0.42 0.00 0.00 41.96 40.55 1jnj s TYR 26 CO 0.08 -0.32 -0.08 0.08 0.64 0.00 0.00 175.55 175.96 1jnj s VAL 27 N 0.08 0.63 0.05 3.14 1.01 -1.24 -1.28 120.40 122.80 1jnj s VAL 27 Ca -0.11 -0.62 -0.11 0.00 0.00 0.00 0.00 61.98 61.14 1jnj s VAL 27 Cb -0.16 -0.59 0.01 0.00 0.00 0.00 0.00 36.38 35.65 1jnj s VAL 27 CO 0.06 -0.01 0.24 -0.94 0.00 0.00 0.00 175.10 174.45 1jnj s SER 28 N -0.70 -0.03 0.00 3.32 1.04 -0.47 -3.34 113.70 113.53 1jnj s SER 28 Ca -0.01 -0.33 0.00 0.00 0.48 0.00 0.00 55.95 56.09 1jnj s SER 28 Cb -0.05 0.33 0.00 0.00 0.10 0.00 0.00 66.02 66.39 1jnj s SER 28 CO 0.00 -0.61 0.00 0.61 0.98 0.00 0.00 173.24 174.22 1jnj n GLY 29 N 0.53 1.03 2.95 7.32 0.00 0.73 -0.96 105.19 116.79 1jnj n GLY 29 Ca -0.18 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.53 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 -1.84 2.74 0.00 1.61 -0.12 -0.98 -4.60 117.98 114.79 1jnj s PHE 30 Ca 0.00 -2.12 -0.09 0.00 -0.05 0.00 0.00 56.93 54.68 1jnj s PHE 30 Cb 0.00 -1.95 -0.05 0.00 -0.63 0.00 0.00 43.02 40.39 1jnj s PHE 30 CO 0.00 -0.84 0.30 -3.38 -0.05 0.00 0.00 175.22 171.25 1jnj s HIS 31 N 1.27 3.61 0.04 3.49 -3.43 -1.26 -4.51 115.29 114.49 1jnj s HIS 31 Ca -0.00 0.68 -0.01 0.00 -0.80 0.00 0.00 55.06 54.93 1jnj s HIS 31 Cb -0.19 -2.07 0.01 0.00 -1.43 0.00 0.00 32.58 28.90 1jnj s HIS 31 CO -0.09 0.62 0.05 -0.35 -2.00 0.00 0.00 174.74 172.97 1jnj n PRO 32 N 1.30 0.06 0.08 -0.38 -0.04 -1.26 -3.50 135.00 131.26 1jnj n PRO 32 Ca -0.12 -0.08 -0.10 0.00 -0.04 0.00 0.00 63.50 63.16 1jnj n PRO 32 Cb 0.53 -0.05 -0.06 0.00 -0.04 0.00 0.00 33.50 33.88 1jnj n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1jnj h SER 33 N -0.06 0.24 -2.87 3.54 4.64 -2.00 -3.45 113.55 113.58 1jnj h SER 33 Ca -0.02 -0.22 -0.55 0.00 -0.47 0.00 0.00 61.79 60.54 1jnj h SER 33 Cb 0.05 -0.07 -0.06 0.00 -0.31 0.00 0.00 62.40 62.00 1jnj h SER 33 CO 0.01 1.08 1.08 -0.62 -0.87 0.00 0.00 176.83 177.51 1jnj s ASP 34 N -6.93 6.18 0.07 4.97 2.15 -1.26 -4.98 116.67 116.87 1jnj s ASP 34 Ca -0.02 0.24 0.03 0.00 0.43 0.00 0.00 52.55 53.23 1jnj s ASP 34 Cb 0.09 -2.55 -0.03 0.00 -0.30 0.00 0.00 42.92 40.13 1jnj s ASP 34 CO 0.84 -1.68 -0.08 -0.51 -0.17 0.00 0.00 175.17 173.57 1jnj s ILE 35 N 5.87 0.71 -0.10 4.11 2.07 -1.26 -1.78 121.20 130.81 1jnj s ILE 35 Ca 0.50 -1.47 0.04 0.00 -1.41 0.00 0.00 60.65 58.31 1jnj s ILE 35 Cb -0.10 -1.12 -0.00 0.00 0.13 0.00 0.00 42.46 41.37 1jnj s ILE 35 CO 0.25 -0.56 -0.23 -1.61 -1.91 0.00 0.00 174.94 170.88 1jnj s GLU 36 N -2.53 3.09 -0.41 3.50 2.02 -0.45 -4.96 118.70 118.96 1jnj s GLU 36 Ca 0.00 -0.86 0.04 0.00 0.02 0.00 0.00 54.97 54.17 1jnj s GLU 36 Cb -0.04 -2.34 0.17 0.00 0.10 0.00 0.00 34.13 32.02 1jnj s GLU 36 CO -0.01 0.18 0.36 0.08 0.02 0.00 0.00 175.26 175.89 1jnj s VAL 37 N 0.34 0.17 -0.01 2.63 1.01 -1.26 -1.57 120.40 121.71 1jnj s VAL 37 Ca -0.18 -2.35 -0.24 0.00 0.00 0.00 0.00 61.98 59.21 1jnj s VAL 37 Cb -0.18 -1.10 -0.05 0.00 0.00 0.00 0.00 36.38 35.05 1jnj s VAL 37 CO 0.09 -1.08 0.75 -1.81 0.00 0.00 0.00 175.10 173.04 1jnj s ASP 38 N 0.29 7.12 0.21 3.32 1.01 -1.26 -4.86 116.67 122.50 1jnj s ASP 38 Ca 0.31 1.34 -0.30 0.00 0.71 0.00 0.00 52.55 54.61 1jnj s ASP 38 Cb 0.00 -2.45 -0.08 0.00 1.01 0.00 0.00 42.92 41.40 1jnj s ASP 38 CO -0.16 -0.06 0.94 -0.76 0.21 0.00 0.00 175.17 175.35 1jnj s LEU 39 N 0.37 4.62 -0.08 1.23 1.02 -1.26 -1.26 118.68 123.33 1jnj s LEU 39 Ca 0.39 1.92 -0.03 0.00 0.02 0.00 0.00 54.13 56.42 1jnj s LEU 39 Cb -0.19 -3.60 0.04 0.00 0.02 0.00 0.00 46.19 42.46 1jnj s LEU 39 CO 0.21 0.12 0.11 -0.22 0.02 0.00 0.00 176.35 176.59 1jnj s LEU 40 N -0.96 0.07 0.00 1.79 1.98 -0.56 -1.25 118.68 119.74 1jnj s LEU 40 Ca 0.42 0.07 0.00 0.00 -2.89 0.00 0.00 54.13 51.73 1jnj s LEU 40 Cb -0.25 0.04 0.00 0.00 0.66 0.00 0.00 46.19 46.64 1jnj s LEU 40 CO 0.31 -0.27 0.00 0.29 -1.89 0.00 0.00 176.35 174.80 1jnj n LYS 41 N 5.31 0.84 0.30 1.98 5.02 -0.77 -1.49 118.16 129.36 1jnj n LYS 41 Ca -0.04 0.00 0.18 0.00 -2.02 0.00 0.00 58.31 56.43 1jnj n LYS 41 Cb 0.50 0.00 1.00 0.00 -0.02 0.00 0.00 35.03 36.51 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 0.00 0.00 4.39 7.08 -1.91 -3.44 115.58 121.70 1jnj h ASN 42 Ca 0.00 0.00 0.00 0.00 -3.08 0.00 0.00 56.30 53.22 1jnj h ASN 42 Cb 0.00 0.00 0.00 0.00 -2.08 0.00 0.00 38.32 36.24 1jnj h ASN 42 CO 0.00 0.00 0.00 0.61 -2.08 0.00 0.00 177.43 175.96 1jnj n GLY 43 N -1.25 -0.01 3.71 9.14 0.00 -1.26 -5.11 105.19 110.40 1jnj n GLY 43 Ca -0.02 -0.01 -0.42 0.00 0.00 0.00 0.00 46.02 45.56 1jnj n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1jnj s GLU 44 N -1.37 4.13 -0.07 1.61 2.02 -1.26 -4.98 118.70 118.78 1jnj s GLU 44 Ca 0.00 2.60 -0.23 0.00 0.02 0.00 0.00 54.97 57.36 1jnj s GLU 44 Cb 0.00 -3.25 -0.04 0.00 0.10 0.00 0.00 34.13 30.94 1jnj s GLU 44 CO 0.00 -0.78 0.70 0.50 0.02 0.00 0.00 175.26 175.69 1jnj s ARG 45 N 1.70 4.43 -0.48 1.61 3.52 -1.26 -1.85 118.95 126.62 1jnj s ARG 45 Ca 0.77 0.87 -0.20 0.00 -0.13 0.00 0.00 55.73 57.04 1jnj s ARG 45 Cb -0.48 -3.45 0.04 0.00 -1.56 0.00 0.00 34.95 29.50 1jnj s ARG 45 CO 0.33 0.06 0.63 0.42 -0.81 0.00 0.00 175.30 175.94 1jnj s ILE 46 N 0.80 4.86 -0.31 4.11 1.01 -0.38 -4.90 121.20 126.39 1jnj s ILE 46 Ca 0.37 -0.25 0.23 0.00 0.00 0.00 0.00 60.65 61.00 1jnj s ILE 46 Cb -0.18 -4.25 -0.00 0.00 0.01 0.00 0.00 42.46 38.04 1jnj s ILE 46 CO 0.18 -0.72 1.08 -0.62 0.00 0.00 0.00 174.94 174.86 1jnj n GLU 47 N 6.21 0.55 -2.10 2.79 1.02 -1.26 -4.07 120.64 123.77 1jnj n GLU 47 Ca -0.05 0.11 -0.39 0.00 -0.02 0.00 0.00 57.16 56.82 1jnj n GLU 47 Cb 0.46 -1.80 -0.02 0.00 -0.02 0.00 0.00 31.44 30.06 1jnj n GLU 47 CO 0.00 0.00 0.00 1.17 1.18 0.00 0.00 177.13 179.48 1jnj n LYS 48 N -2.56 2.48 -3.62 3.49 4.81 -1.26 -4.90 118.16 116.59 1jnj n LYS 48 Ca 0.01 -2.75 -0.40 0.00 -0.87 0.00 0.00 58.31 54.29 1jnj n LYS 48 Cb 0.53 -3.45 -0.11 0.00 0.02 0.00 0.00 35.03 32.01 1jnj n LYS 48 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 1jnj s VAL 49 N 6.05 4.44 -1.51 3.15 1.01 -1.26 -4.61 120.40 127.66 1jnj s VAL 49 Ca 0.57 -0.92 -0.09 0.00 0.00 0.00 0.00 61.98 61.54 1jnj s VAL 49 Cb 0.06 -3.49 -0.08 0.00 0.00 0.00 0.00 36.38 32.87 1jnj s VAL 49 CO 0.07 -0.24 2.95 1.21 0.00 0.00 0.00 175.10 179.10 1jnj n GLU 50 N 4.97 3.69 -1.67 2.72 2.13 0.10 -4.86 120.64 127.72 1jnj n GLU 50 Ca -0.12 -2.25 -0.33 0.00 0.66 0.00 0.00 57.16 55.12 1jnj n GLU 50 Cb 0.46 -2.74 0.06 0.00 0.27 0.00 0.00 31.44 29.48 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 1.79 2.59 0.03 4.31 -3.43 -1.26 -4.35 115.29 114.97 1jnj s HIS 51 Ca 0.68 1.55 -0.17 0.00 -0.80 0.00 0.00 55.06 56.33 1jnj s HIS 51 Cb 0.19 -3.16 -0.06 0.00 -1.43 0.00 0.00 32.58 28.12 1jnj s HIS 51 CO -0.06 -1.74 0.47 0.45 -2.00 0.00 0.00 174.74 171.86 1jnj s SER 52 N -2.68 6.92 1.01 7.38 0.15 -0.20 -5.00 113.70 121.27 1jnj s SER 52 Ca 0.66 1.09 -0.11 0.00 0.70 0.00 0.00 55.95 58.29 1jnj s SER 52 Cb -0.20 -2.30 0.19 0.00 -1.71 0.00 0.00 66.02 62.01 1jnj s SER 52 CO 0.44 0.31 1.09 -1.81 1.20 0.00 0.00 173.24 174.46 1jnj s ASP 53 N -1.09 2.30 -0.03 5.45 1.11 -1.26 -4.01 116.67 119.14 1jnj s ASP 53 Ca 0.26 1.76 -0.30 0.00 0.18 0.00 0.00 52.55 54.45 1jnj s ASP 53 Cb -0.18 -2.37 -0.08 0.00 1.07 0.00 0.00 42.92 41.36 1jnj s ASP 53 CO 0.16 -3.42 1.98 -0.22 1.18 0.00 0.00 175.17 174.85 1jnj s LEU 54 N -6.75 4.20 -0.20 1.23 1.98 -1.26 -4.76 118.68 113.13 1jnj s LEU 54 Ca 0.66 2.43 0.00 0.00 -2.89 0.00 0.00 54.13 54.34 1jnj s LEU 54 Cb -0.22 -3.53 0.05 0.00 0.66 0.00 0.00 46.19 43.15 1jnj s LEU 54 CO 0.60 -1.24 -0.07 -0.55 -1.89 0.00 0.00 176.35 173.21 1jnj s SER 55 N 5.12 3.31 0.01 3.68 0.15 -1.06 -5.04 113.70 119.88 1jnj s SER 55 Ca 0.89 -0.89 0.22 0.00 0.70 0.00 0.00 55.95 56.87 1jnj s SER 55 Cb -0.39 -1.08 0.01 0.00 -1.71 0.00 0.00 66.02 62.85 1jnj s SER 55 CO 0.39 -0.19 1.03 2.22 1.20 0.00 0.00 173.24 177.89 1jnj n PHE 56 N 4.76 0.07 -1.62 3.44 -1.74 -1.26 -3.14 117.46 117.96 1jnj n PHE 56 Ca -0.13 0.02 0.00 0.00 -0.56 0.00 0.00 57.45 56.78 1jnj n PHE 56 Cb 0.46 -0.20 0.00 0.00 1.52 0.00 0.00 39.48 41.26 1jnj n PHE 56 CO 0.00 0.00 0.00 -1.13 -0.56 0.00 0.00 176.76 175.07 1jnj n SER 57 N -1.67 -8.53 0.04 5.98 3.41 -1.26 -1.27 113.62 110.33 1jnj n SER 57 Ca 0.03 1.75 0.03 0.00 -0.26 0.00 0.00 58.87 60.43 1jnj n SER 57 Cb 0.37 -5.15 0.16 0.00 -0.26 0.00 0.00 64.21 59.34 1jnj n SER 57 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 1jnj n LYS 58 N -2.26 0.03 -0.11 4.33 5.02 -1.26 -1.83 118.16 122.08 1jnj n LYS 58 Ca 0.00 0.50 0.03 0.00 -2.02 0.00 0.00 58.31 56.81 1jnj n LYS 58 Cb 0.38 -1.60 0.08 0.00 -0.02 0.00 0.00 35.03 33.87 1jnj n LYS 58 CO 0.00 0.00 0.00 -0.25 -0.52 0.00 0.00 177.40 176.63 1jnj n ASP 59 N -1.67 1.14 -3.47 4.39 8.00 -1.26 -4.93 116.55 118.74 1jnj n ASP 59 Ca 0.00 -2.04 -0.19 0.00 0.71 0.00 0.00 54.79 53.28 1jnj n ASP 59 Cb 0.03 -0.19 0.07 0.00 -0.02 0.00 0.00 41.12 41.01 1jnj n ASP 59 CO 0.00 0.00 0.00 0.79 -0.39 0.00 0.00 177.20 177.60 1jnj n TRP 60 N 0.03 -2.17 -1.74 1.24 7.02 -0.76 -4.94 117.44 116.12 1jnj n TRP 60 Ca 0.06 0.85 0.05 0.00 -1.02 0.00 0.00 57.50 57.44 1jnj n TRP 60 Cb 0.20 -4.53 0.18 0.00 -2.42 0.00 0.00 31.31 24.74 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 -3.10 1.74 0.00 -0.99 2.88 -0.39 -4.84 113.62 108.92 1jnj n SER 61 Ca -0.22 -3.64 0.00 0.00 -1.33 0.00 0.00 58.87 53.68 1jnj n SER 61 Cb 0.65 -0.49 0.00 0.00 -0.75 0.00 0.00 64.21 63.62 1jnj n SER 61 CO 0.00 0.00 0.00 0.33 -1.23 0.00 0.00 175.04 174.14 1jnj n PHE 62 N -0.88 0.00 -3.93 0.66 7.35 -1.14 -0.19 117.46 119.32 1jnj n PHE 62 Ca 0.18 0.00 -0.09 0.00 -0.76 0.00 0.00 57.45 56.78 1jnj n PHE 62 Cb 0.76 0.00 -0.02 0.00 0.35 0.00 0.00 39.48 40.57 1jnj n PHE 62 CO 0.00 0.00 0.00 1.52 -0.76 0.00 0.00 176.76 177.52 1jnj s TYR 63 N 0.00 0.29 -0.20 -5.13 1.13 -1.19 -1.17 117.35 111.08 1jnj s TYR 63 Ca 0.00 -0.73 -0.31 0.00 -1.41 0.00 0.00 57.07 54.62 1jnj s TYR 63 Cb 0.00 0.44 0.15 0.00 -1.10 0.00 0.00 41.96 41.45 1jnj s TYR 63 CO 0.00 -1.23 1.15 -0.48 -2.51 0.00 0.00 175.55 172.48 1jnj s LEU 64 N -3.05 -0.21 -0.15 -3.49 2.34 -1.21 -2.58 118.68 110.33 1jnj s LEU 64 Ca 0.19 0.19 -0.06 0.00 0.06 0.00 0.00 54.13 54.51 1jnj s LEU 64 Cb -0.03 1.52 -0.04 0.00 -0.56 0.00 0.00 46.19 47.08 1jnj s LEU 64 CO 0.11 -0.23 0.05 -0.22 -1.06 0.00 0.00 176.35 175.00 1jnj s LEU 65 N -1.32 3.78 -0.41 1.48 0.20 -1.26 -3.60 118.68 117.55 1jnj s LEU 65 Ca 0.04 0.12 0.02 0.00 0.69 0.00 0.00 54.13 55.00 1jnj s LEU 65 Cb -0.01 -1.93 0.13 0.00 -0.43 0.00 0.00 46.19 43.96 1jnj s LEU 65 CO -0.03 0.25 0.21 -0.31 -0.29 0.00 0.00 176.35 176.18 1jnj s TYR 66 N -0.10 1.88 0.06 5.38 1.51 -0.32 -1.04 117.35 124.71 1jnj s TYR 66 Ca 0.06 -2.27 0.04 0.00 -1.01 0.00 0.00 57.07 53.90 1jnj s TYR 66 Cb -0.12 -1.81 -0.03 0.00 -0.11 0.00 0.00 41.96 39.89 1jnj s TYR 66 CO 0.01 -0.81 -0.12 1.52 -1.11 0.00 0.00 175.55 175.05 1jnj s TYR 67 N 0.62 1.04 0.12 2.71 1.13 -1.26 -2.55 117.35 119.16 1jnj s TYR 67 Ca 0.16 -0.44 0.02 0.00 -1.41 0.00 0.00 57.07 55.40 1jnj s TYR 67 Cb -0.23 -0.60 -0.04 0.00 -1.10 0.00 0.00 41.96 39.99 1jnj s TYR 67 CO -0.04 0.01 -0.04 -0.08 -2.51 0.00 0.00 175.55 172.90 1jnj s THR 68 N -1.19 0.64 -1.23 -3.49 -1.32 -0.64 0.02 115.64 108.43 1jnj s THR 68 Ca -0.04 -1.94 -0.13 0.00 -1.21 0.00 0.00 61.69 58.37 1jnj s THR 68 Cb -0.09 -1.82 0.17 0.00 -1.51 0.00 0.00 72.50 69.24 1jnj s THR 68 CO 0.01 -0.74 1.53 -1.84 -2.21 0.00 0.00 174.62 171.38 1jnj n GLU 69 N -0.10 3.42 -2.52 7.08 -0.00 -1.26 -0.85 120.64 126.40 1jnj n GLU 69 Ca -0.10 -3.78 -0.40 0.00 -0.00 0.00 0.00 57.16 52.88 1jnj n GLU 69 Cb 0.62 -3.02 -0.04 0.00 -0.00 0.00 0.00 31.44 28.99 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 1.35 3.64 -0.32 -1.84 -0.71 -1.16 -4.67 117.98 114.28 1jnj s PHE 70 Ca 0.42 1.71 0.01 0.00 -1.04 0.00 0.00 56.93 58.03 1jnj s PHE 70 Cb -0.00 -3.24 0.08 0.00 -1.21 0.00 0.00 43.02 38.65 1jnj s PHE 70 CO 0.00 -0.41 0.01 0.99 -1.34 0.00 0.00 175.22 174.47 1jnj s THR 71 N -0.94 2.58 -1.28 -4.49 2.01 -1.26 -0.48 115.64 111.76 1jnj s THR 71 Ca 0.45 -1.86 -0.19 0.00 0.31 0.00 0.00 61.69 60.40 1jnj s THR 71 Cb -0.30 -2.66 0.04 0.00 0.01 0.00 0.00 72.50 69.59 1jnj s THR 71 CO 0.38 -0.33 1.78 -0.81 -0.69 0.00 0.00 174.62 174.96 1jnj n PRO 72 N 4.45 2.94 -2.16 4.92 -0.04 -1.26 -4.86 135.00 138.98 1jnj n PRO 72 Ca -0.06 -3.14 -0.31 0.00 -0.04 0.00 0.00 63.50 59.95 1jnj n PRO 72 Cb 0.42 -3.53 -0.04 0.00 -0.04 0.00 0.00 33.50 30.31 1jnj n PRO 72 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 1jnj s THR 73 N 5.24 3.54 0.00 0.52 -4.23 -1.26 -1.29 115.64 118.15 1jnj s THR 73 Ca 0.56 -0.36 0.00 0.00 -1.18 0.00 0.00 61.69 60.71 1jnj s THR 73 Cb 0.04 -4.23 0.00 0.00 1.34 0.00 0.00 72.50 69.65 1jnj s THR 73 CO 0.08 -1.16 0.00 -0.62 -0.54 0.00 0.00 174.62 172.38 1jnj n GLU 74 N 8.92 0.00 0.02 3.99 1.02 -1.26 -1.93 120.64 131.40 1jnj n GLU 74 Ca 0.35 0.00 0.12 0.00 -0.02 0.00 0.00 57.16 57.62 1jnj n GLU 74 Cb 0.48 0.00 0.26 0.00 -0.02 0.00 0.00 31.44 32.17 1jnj n GLU 74 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 1jnj n LYS 75 N 0.00 0.10 -1.74 3.49 4.01 -1.26 -4.84 118.16 117.92 1jnj n LYS 75 Ca 0.00 0.03 -0.39 0.00 -0.51 0.00 0.00 58.31 57.44 1jnj n LYS 75 Cb 0.00 -1.56 -0.03 0.00 -0.51 0.00 0.00 35.03 32.93 1jnj n LYS 75 CO 0.00 0.00 0.00 -0.51 -1.11 0.00 0.00 177.40 175.78 1jnj s ASP 76 N -3.41 5.02 -0.27 4.39 1.11 -0.81 -4.94 116.67 117.77 1jnj s ASP 76 Ca 0.10 1.10 -0.09 0.00 0.18 0.00 0.00 52.55 53.83 1jnj s ASP 76 Cb 0.16 -2.51 -0.04 0.00 1.07 0.00 0.00 42.92 41.60 1jnj s ASP 76 CO 0.69 -2.43 0.13 -0.70 1.18 0.00 0.00 175.17 174.04 1jnj s GLU 77 N 7.26 3.77 0.37 8.23 2.12 -1.26 -4.42 118.70 134.76 1jnj s GLU 77 Ca 0.89 -0.42 -0.05 0.00 0.36 0.00 0.00 54.97 55.74 1jnj s GLU 77 Cb -0.20 -3.49 -0.05 0.00 0.26 0.00 0.00 34.13 30.65 1jnj s GLU 77 CO 0.28 -0.20 0.65 0.71 -0.54 0.00 0.00 175.26 176.16 1jnj s TYR 78 N 1.68 3.50 0.17 5.30 1.51 -1.26 -3.17 117.35 125.08 1jnj s TYR 78 Ca 0.07 0.73 -0.10 0.00 -1.01 0.00 0.00 57.07 56.75 1jnj s TYR 78 Cb -0.16 -2.19 -0.00 0.00 -0.11 0.00 0.00 41.96 39.50 1jnj s TYR 78 CO 0.07 -0.00 0.33 0.00 -1.11 0.00 0.00 175.55 174.84 1jnj s ALA 79 N -2.33 -0.16 -0.25 3.71 0.00 -0.55 -2.45 121.76 119.72 1jnj s ALA 79 Ca 0.46 -0.78 -0.01 0.00 0.00 0.00 0.00 51.96 51.63 1jnj s ALA 79 Cb -0.10 0.87 0.03 0.00 0.00 0.00 0.00 23.12 23.91 1jnj s ALA 79 CO 0.35 -0.68 -0.06 0.00 0.00 0.00 0.00 175.76 175.36 1jnj s ARG 81 N 1.30 4.23 -0.21 0.00 3.52 -0.39 -0.52 118.95 126.89 1jnj s ARG 81 Ca -0.01 2.39 -0.01 0.00 -0.13 0.00 0.00 55.73 57.96 1jnj s ARG 81 Cb -0.17 -3.03 0.06 0.00 -1.56 0.00 0.00 34.95 30.25 1jnj s ARG 81 CO -0.04 -0.38 -0.00 0.08 -0.81 0.00 0.00 175.30 174.14 1jnj s VAL 82 N -0.93 0.95 -0.41 7.11 1.01 0.09 -4.17 120.40 124.06 1jnj s VAL 82 Ca 0.52 -0.82 0.04 0.00 0.00 0.00 0.00 61.98 61.72 1jnj s VAL 82 Cb -0.43 -1.35 0.17 0.00 0.00 0.00 0.00 36.38 34.77 1jnj s VAL 82 CO 0.55 -0.15 0.34 0.21 0.00 0.00 0.00 175.10 176.06 1jnj s ASN 83 N 1.66 1.48 0.66 3.32 2.47 -0.61 -0.58 114.94 123.33 1jnj s ASN 83 Ca -0.03 -2.85 -0.15 0.00 0.42 0.00 0.00 52.86 50.26 1jnj s ASN 83 Cb -0.18 -0.29 -0.00 0.00 -1.45 0.00 0.00 41.25 39.33 1jnj s ASN 83 CO -0.07 -0.19 1.11 -2.28 -3.72 0.00 0.00 177.10 171.95 1jnj s HIS 84 N 0.27 2.63 -1.23 0.43 5.65 -1.26 -1.34 115.29 120.45 1jnj s HIS 84 Ca 0.30 1.55 -0.08 0.00 0.25 0.00 0.00 55.06 57.08 1jnj s HIS 84 Cb -0.01 -3.16 -0.08 0.00 -1.18 0.00 0.00 32.58 28.15 1jnj s HIS 84 CO -0.16 -1.67 2.59 1.55 -0.65 0.00 0.00 174.74 176.40 1jnj n VAL 85 N -2.42 3.40 0.00 0.89 3.14 -0.74 -2.17 118.33 120.43 1jnj n VAL 85 Ca 0.10 -2.01 0.00 0.00 -2.96 0.00 0.00 64.34 59.47 1jnj n VAL 85 Cb 0.52 -2.37 0.00 0.00 -1.06 0.00 0.00 33.84 30.93 1jnj n VAL 85 CO 0.00 0.00 0.00 0.41 -6.46 0.00 0.00 176.83 170.78 1jnj n THR 86 N 3.80 0.00 -1.78 1.55 -1.04 -1.26 -4.90 114.28 110.65 1jnj n THR 86 Ca 0.61 0.00 -0.42 0.00 -2.04 0.00 0.00 64.05 62.20 1jnj n THR 86 Cb 0.21 0.00 -0.03 0.00 -1.82 0.00 0.00 70.33 68.69 1jnj n THR 86 CO 0.00 0.00 0.00 -0.76 -0.64 0.00 0.00 175.07 173.67 1jnj s LEU 87 N -2.20 4.38 0.01 -4.42 1.02 -0.92 -4.90 118.68 111.64 1jnj s LEU 87 Ca 0.00 2.77 0.21 0.00 0.02 0.00 0.00 54.13 57.12 1jnj s LEU 87 Cb 0.00 -3.59 0.87 0.00 0.02 0.00 0.00 46.19 43.50 1jnj s LEU 87 CO 0.00 -0.95 1.66 -0.24 0.02 0.00 0.00 176.35 176.84 1jnj n SER 88 N 4.55 0.02 -3.69 2.29 2.88 -1.26 -4.79 113.62 113.62 1jnj n SER 88 Ca 0.16 0.50 -0.14 0.00 -1.33 0.00 0.00 58.87 58.06 1jnj n SER 88 Cb 0.37 -0.51 -0.08 0.00 -0.75 0.00 0.00 64.21 63.24 1jnj n SER 88 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1jnj s GLN 89 N -3.00 0.72 -0.52 -1.46 -2.07 -1.26 -5.11 119.66 106.95 1jnj s GLN 89 Ca 0.10 0.21 -0.27 0.00 -1.82 0.00 0.00 55.36 53.58 1jnj s GLN 89 Cb 0.13 0.33 -0.01 0.00 -1.09 0.00 0.00 33.01 32.38 1jnj s GLN 89 CO 0.38 -0.18 1.72 -1.25 -1.32 0.00 0.00 175.29 174.64 1jnj s PRO 90 N -0.74 3.00 -0.66 9.60 0.04 -1.26 -4.81 135.00 140.17 1jnj s PRO 90 Ca -0.08 0.78 -0.27 0.00 0.04 0.00 0.00 61.00 61.46 1jnj s PRO 90 Cb -0.03 -4.26 0.02 0.00 0.04 0.00 0.00 34.50 30.26 1jnj s PRO 90 CO 0.04 -2.28 1.38 0.21 0.04 0.00 0.00 177.00 176.39 1jnj s LYS 91 N 6.24 3.19 -1.09 4.56 2.20 0.25 -4.80 119.74 130.29 1jnj s LYS 91 Ca 0.66 0.10 -0.20 0.00 -0.36 0.00 0.00 55.97 56.18 1jnj s LYS 91 Cb -0.15 -4.17 0.08 0.00 -1.51 0.00 0.00 37.83 32.09 1jnj s LYS 91 CO 0.25 -2.11 1.45 0.42 -0.36 0.00 0.00 175.35 175.00 1jnj s ILE 92 N 6.15 4.25 -0.56 5.43 -1.09 -1.26 -0.74 121.20 133.38 1jnj s ILE 92 Ca 0.44 -1.40 -0.27 0.00 -2.23 0.00 0.00 60.65 57.19 1jnj s ILE 92 Cb -0.09 -5.02 -0.01 0.00 -1.58 0.00 0.00 42.46 35.76 1jnj s ILE 92 CO 0.20 -1.84 1.70 -0.69 -1.23 0.00 0.00 174.94 173.07 1jnj s VAL 93 N 3.98 3.51 0.28 2.92 1.01 0.32 -4.84 120.40 127.58 1jnj s VAL 93 Ca 0.45 0.38 -0.29 0.00 0.00 0.00 0.00 61.98 62.52 1jnj s VAL 93 Cb -0.00 -4.09 -0.10 0.00 0.00 0.00 0.00 36.38 32.19 1jnj s VAL 93 CO -0.05 -0.96 1.33 -0.75 0.00 0.00 0.00 175.10 174.68 1jnj s LYS 94 N 6.34 4.35 -0.38 2.72 2.20 -1.26 -0.96 119.74 132.74 1jnj s LYS 94 Ca 0.63 2.19 -0.22 0.00 -0.36 0.00 0.00 55.97 58.22 1jnj s LYS 94 Cb -0.13 -3.11 0.01 0.00 -1.51 0.00 0.00 37.83 33.09 1jnj s LYS 94 CO 0.23 -0.25 0.73 -0.46 -0.36 0.00 0.00 175.35 175.24 1jnj s TRP 95 N -0.62 3.10 -0.48 4.03 -0.00 -1.03 -4.90 118.94 119.05 1jnj s TRP 95 Ca 0.53 0.36 0.02 0.00 -0.00 0.00 0.00 56.10 57.01 1jnj s TRP 95 Cb -0.39 -3.37 0.56 0.00 -0.00 0.00 0.00 33.47 30.27 1jnj s TRP 95 CO 0.47 -0.76 1.91 -3.47 -0.00 0.00 0.00 176.95 175.10 1jnj n ASP 96 N 6.35 4.88 -3.00 5.86 2.03 -1.26 -4.62 116.55 126.78 1jnj n ASP 96 Ca 0.01 -3.55 -0.13 0.00 0.52 0.00 0.00 54.79 51.64 1jnj n ASP 96 Cb 0.48 -0.87 0.01 0.00 -0.72 0.00 0.00 41.12 40.03 1jnj n ASP 96 CO 0.00 0.00 0.00 -1.14 -1.92 0.00 0.00 177.20 174.14 1jnj n ARG 97 N -0.94 -2.33 0.06 -0.67 0.63 -1.26 -4.94 116.66 107.22 1jnj n ARG 97 Ca 0.56 1.99 -0.11 0.00 -0.92 0.00 0.00 57.85 59.37 1jnj n ARG 97 Cb 1.30 -4.46 -0.05 0.00 0.45 0.00 0.00 32.46 29.71 1jnj n ARG 97 CO 0.00 0.00 0.00 -0.44 -2.51 0.00 0.00 177.63 174.68 1jnj h ASP 98 N 2.32 -0.48 0.00 6.15 3.32 -1.94 -3.52 116.42 122.27 1jnj h ASP 98 Ca -0.13 0.07 0.00 0.00 0.02 0.00 0.00 57.03 56.99 1jnj h ASP 98 Cb 0.92 0.20 0.00 0.00 0.22 0.00 0.00 39.33 40.67 1jnj h ASP 98 CO 0.18 -0.23 0.00 1.15 -1.72 0.00 0.00 179.24 178.62