#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jnj n ILE 1 N 0.00 0.00 -2.62 3.17 -6.64 -1.26 -5.11 119.36 106.90 1jnj n ILE 1 Ca 0.00 0.00 -0.42 0.00 -1.77 0.00 0.00 62.75 60.56 1jnj n ILE 1 Cb 0.00 0.65 -0.04 0.00 -1.44 0.00 0.00 39.64 38.81 1jnj n ILE 1 CO 0.00 0.00 0.00 -1.10 -1.77 0.00 0.00 176.55 173.68 1jnj s GLN 2 N 0.00 4.57 0.22 6.28 1.11 -1.26 -4.97 119.66 125.61 1jnj s GLN 2 Ca 0.00 1.55 -0.16 0.00 0.01 0.00 0.00 55.36 56.76 1jnj s GLN 2 Cb 0.00 -3.38 -0.08 0.00 -1.01 0.00 0.00 33.01 28.54 1jnj s GLN 2 CO 0.00 -0.00 0.65 1.03 0.01 0.00 0.00 175.29 176.97 1jnj s ARG 3 N 0.53 4.06 0.14 2.91 1.81 -0.71 -4.95 118.95 122.74 1jnj s ARG 3 Ca 0.52 0.63 -0.20 0.00 -1.72 0.00 0.00 55.73 54.96 1jnj s ARG 3 Cb -0.25 -2.78 -0.07 0.00 -0.45 0.00 0.00 34.95 31.40 1jnj s ARG 3 CO 0.30 0.36 0.65 0.99 -0.68 0.00 0.00 175.30 176.92 1jnj s THR 4 N -1.63 4.63 -0.42 0.02 2.01 -1.26 -3.35 115.64 115.64 1jnj s THR 4 Ca 0.44 1.29 -0.27 0.00 0.31 0.00 0.00 61.69 63.46 1jnj s THR 4 Cb -0.14 -3.92 -0.03 0.00 0.01 0.00 0.00 72.50 68.42 1jnj s THR 4 CO 0.20 0.42 1.95 -2.16 -0.69 0.00 0.00 174.62 174.33 1jnj s PRO 5 N -1.45 2.94 -0.60 4.92 0.04 -1.26 -3.31 135.00 136.28 1jnj s PRO 5 Ca 0.35 1.27 -0.28 0.00 0.04 0.00 0.00 61.00 62.38 1jnj s PRO 5 Cb -0.19 -4.32 0.02 0.00 0.04 0.00 0.00 34.50 30.05 1jnj s PRO 5 CO 0.21 -2.33 1.31 0.21 0.04 0.00 0.00 177.00 176.45 1jnj s LYS 6 N 6.48 3.36 0.12 4.56 2.20 -0.06 -4.92 119.74 131.47 1jnj s LYS 6 Ca 0.81 0.27 -0.25 0.00 -0.36 0.00 0.00 55.97 56.44 1jnj s LYS 6 Cb -0.20 -4.09 -0.07 0.00 -1.51 0.00 0.00 37.83 31.96 1jnj s LYS 6 CO 0.29 -1.88 0.78 0.96 -0.36 0.00 0.00 175.35 175.14 1jnj s ILE 7 N 5.61 4.52 -0.44 5.43 -5.25 -1.26 -1.35 121.20 128.45 1jnj s ILE 7 Ca 0.46 1.69 0.03 0.00 -0.99 0.00 0.00 60.65 61.84 1jnj s ILE 7 Cb -0.09 -4.14 0.15 0.00 2.95 0.00 0.00 42.46 41.34 1jnj s ILE 7 CO 0.24 0.45 0.30 0.00 -1.79 0.00 0.00 174.94 174.14 1jnj s GLN 8 N -0.66 1.14 -0.70 0.37 0.00 0.07 -5.00 119.66 114.87 1jnj s GLN 8 Ca 0.37 -2.06 -0.23 0.00 -0.00 0.00 0.00 55.36 53.45 1jnj s GLN 8 Cb -0.22 -1.92 0.07 0.00 0.00 0.00 0.00 33.01 30.94 1jnj s GLN 8 CO 0.25 -1.27 1.02 0.08 0.00 0.00 0.00 175.29 175.38 1jnj s VAL 9 N 0.19 4.30 0.13 3.63 1.01 -1.26 -2.73 120.40 125.66 1jnj s VAL 9 Ca 0.24 -0.42 0.10 0.00 0.00 0.00 0.00 61.98 61.89 1jnj s VAL 9 Cb -0.12 -4.73 -0.04 0.00 0.00 0.00 0.00 36.38 31.49 1jnj s VAL 9 CO -0.09 -1.51 -0.20 -0.72 0.00 0.00 0.00 175.10 172.58 1jnj s TYR 10 N 4.11 2.48 -0.36 5.22 -0.85 -0.83 -4.86 117.35 122.26 1jnj s TYR 10 Ca 0.25 -0.29 -0.29 0.00 -0.52 0.00 0.00 57.07 56.22 1jnj s TYR 10 Cb -0.14 -1.30 0.02 0.00 0.38 0.00 0.00 41.96 40.91 1jnj s TYR 10 CO 0.08 0.40 1.14 -1.54 -1.52 0.00 0.00 175.55 174.10 1jnj s SER 11 N -2.22 6.80 -0.01 -0.18 1.04 -1.26 -1.98 113.70 115.88 1jnj s SER 11 Ca 0.18 0.93 -0.06 0.00 0.48 0.00 0.00 55.95 57.48 1jnj s SER 11 Cb -0.10 -2.54 -0.03 0.00 0.10 0.00 0.00 66.02 63.44 1jnj s SER 11 CO 0.10 -1.02 0.47 -0.09 0.98 0.00 0.00 173.24 173.68 1jnj h ARG 12 N 8.62 -0.20 -7.32 4.02 1.12 -1.40 -3.45 114.38 115.77 1jnj h ARG 12 Ca -0.22 0.01 -0.51 0.00 -1.11 0.00 0.00 59.98 58.16 1jnj h ARG 12 Cb 1.07 0.04 0.07 0.00 -0.01 0.00 0.00 29.97 31.14 1jnj h ARG 12 CO 1.06 -0.13 0.39 -1.01 -3.11 0.00 0.00 179.97 177.17 1jnj s HIS 13 N -2.35 3.33 -0.20 2.20 3.76 -1.19 -4.99 115.29 115.85 1jnj s HIS 13 Ca -0.03 1.38 -0.29 0.00 -0.15 0.00 0.00 55.06 55.97 1jnj s HIS 13 Cb 0.00 -2.82 0.00 0.00 1.11 0.00 0.00 32.58 30.88 1jnj s HIS 13 CO 0.09 -0.93 1.06 -1.25 -0.85 0.00 0.00 174.74 172.85 1jnj s PRO 14 N -4.93 4.29 0.39 8.40 0.04 -1.26 -4.66 135.00 137.26 1jnj s PRO 14 Ca 0.57 1.40 -0.28 0.00 0.04 0.00 0.00 61.00 62.74 1jnj s PRO 14 Cb -0.13 -3.63 -0.11 0.00 0.04 0.00 0.00 34.50 30.68 1jnj s PRO 14 CO 0.51 -0.58 1.47 0.00 0.04 0.00 0.00 177.00 178.44 1jnj s ALA 15 N 3.01 3.52 -0.09 8.56 0.00 -1.26 -5.01 121.76 130.50 1jnj s ALA 15 Ca 0.46 1.55 -0.04 0.00 0.00 0.00 0.00 51.96 53.93 1jnj s ALA 15 Cb -0.16 -3.60 0.05 0.00 0.00 0.00 0.00 23.12 19.40 1jnj s ALA 15 CO 0.09 -1.06 0.20 -1.21 0.00 0.00 0.00 175.76 173.78 1jnj s GLU 16 N -2.14 0.13 -0.01 0.00 2.02 -1.26 -5.12 118.70 112.32 1jnj s GLU 16 Ca 0.54 0.52 -0.36 0.00 0.02 0.00 0.00 54.97 55.69 1jnj s GLU 16 Cb -0.46 -0.15 -0.14 0.00 0.10 0.00 0.00 34.13 33.48 1jnj s GLU 16 CO 0.62 -0.21 1.63 0.27 0.02 0.00 0.00 175.26 177.59 1jnj n ASN 17 N 4.59 2.72 0.00 -0.19 6.94 -1.26 -1.62 115.26 126.43 1jnj n ASN 17 Ca -0.19 1.06 0.00 0.00 -0.02 0.00 0.00 54.58 55.43 1jnj n ASN 17 Cb 0.51 -1.30 0.00 0.00 -2.36 0.00 0.00 39.78 36.63 1jnj n ASN 17 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1jnj n GLY 18 N 3.62 0.90 3.47 4.83 0.00 -0.50 -4.96 105.19 112.55 1jnj n GLY 18 Ca 0.21 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.88 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 -0.30 3.66 0.10 1.61 2.20 -0.64 -4.88 119.74 121.49 1jnj s LYS 19 Ca 0.00 -0.50 -0.32 0.00 -0.36 0.00 0.00 55.97 54.79 1jnj s LYS 19 Cb 0.00 -3.09 -0.11 0.00 -1.51 0.00 0.00 37.83 33.11 1jnj s LYS 19 CO 0.00 0.05 1.81 -1.13 -0.36 0.00 0.00 175.35 175.71 1jnj n SER 20 N 4.15 3.83 0.00 1.43 3.41 -1.26 -4.46 113.62 120.71 1jnj n SER 20 Ca -0.17 1.00 0.00 0.00 -0.26 0.00 0.00 58.87 59.44 1jnj n SER 20 Cb 0.52 -1.51 0.00 0.00 -0.26 0.00 0.00 64.21 62.96 1jnj n SER 20 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 1jnj n ASN 21 N 5.42 0.54 -3.67 4.04 5.15 0.44 -4.98 115.26 122.20 1jnj n ASN 21 Ca 0.18 0.00 -0.11 0.00 -0.60 0.00 0.00 54.58 54.05 1jnj n ASN 21 Cb 0.35 0.00 -0.12 0.00 -0.53 0.00 0.00 39.78 39.48 1jnj n ASN 21 CO 0.00 0.00 0.00 -0.36 1.40 0.00 0.00 177.26 178.30 1jnj s PHE 22 N 1.03 -0.57 -0.11 1.20 0.08 -1.26 -3.26 117.98 115.09 1jnj s PHE 22 Ca 0.00 1.18 0.01 0.00 0.12 0.00 0.00 56.93 58.24 1jnj s PHE 22 Cb 0.00 0.13 -0.02 0.00 -0.57 0.00 0.00 43.02 42.56 1jnj s PHE 22 CO 0.00 -0.39 -0.13 -1.17 -0.10 0.00 0.00 175.22 173.43 1jnj s LEU 23 N 2.25 2.74 -0.29 -0.37 2.96 -0.71 -0.93 118.68 124.33 1jnj s LEU 23 Ca -0.02 -0.29 0.01 0.00 -0.22 0.00 0.00 54.13 53.60 1jnj s LEU 23 Cb -0.11 -1.60 0.09 0.00 0.50 0.00 0.00 46.19 45.06 1jnj s LEU 23 CO -0.10 0.20 0.05 0.20 -1.32 0.00 0.00 176.35 175.38 1jnj s ASN 24 N 0.12 4.12 -1.40 3.68 -0.87 -0.84 -1.76 114.94 117.99 1jnj s ASN 24 Ca -0.06 -1.63 -0.11 0.00 -1.57 0.00 0.00 52.86 49.49 1jnj s ASN 24 Cb -0.15 -1.11 0.08 0.00 -0.02 0.00 0.00 41.25 40.05 1jnj s ASN 24 CO 0.05 -0.36 2.20 0.00 -2.57 0.00 0.00 177.10 176.41 1jnj s TYR 26 N 1.52 3.46 -0.00 0.00 5.04 -1.10 -4.19 117.35 122.08 1jnj s TYR 26 Ca 0.48 1.49 0.03 0.00 -2.44 0.00 0.00 57.07 56.62 1jnj s TYR 26 Cb 0.13 -3.39 -0.01 0.00 0.35 0.00 0.00 41.96 39.04 1jnj s TYR 26 CO -0.05 -1.04 -0.10 0.08 -1.34 0.00 0.00 175.55 173.09 1jnj s VAL 27 N -0.26 0.80 0.07 3.14 1.01 -1.22 -0.75 120.40 123.20 1jnj s VAL 27 Ca 0.51 -0.48 -0.01 0.00 0.00 0.00 0.00 61.98 62.00 1jnj s VAL 27 Cb -0.32 -0.68 0.01 0.00 0.00 0.00 0.00 36.38 35.38 1jnj s VAL 27 CO 0.37 0.19 0.12 -1.54 0.00 0.00 0.00 175.10 174.24 1jnj n SER 28 N 2.73 -0.34 0.00 3.32 3.41 -0.46 -3.23 113.62 119.06 1jnj n SER 28 Ca -0.14 -1.36 0.00 0.00 -0.26 0.00 0.00 58.87 57.11 1jnj n SER 28 Cb 0.56 0.60 0.00 0.00 -0.26 0.00 0.00 64.21 65.11 1jnj n SER 28 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1jnj n GLY 29 N -0.11 1.73 3.58 5.00 0.00 -1.24 -0.89 105.19 113.26 1jnj n GLY 29 Ca -0.01 -0.30 -0.29 0.00 0.00 0.00 0.00 46.02 45.43 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 -0.33 1.59 -0.27 1.61 -0.12 -1.21 -4.46 117.98 114.79 1jnj s PHE 30 Ca 0.00 0.98 -0.27 0.00 -0.05 0.00 0.00 56.93 57.59 1jnj s PHE 30 Cb 0.00 -3.20 0.17 0.00 -0.63 0.00 0.00 43.02 39.35 1jnj s PHE 30 CO 0.00 -3.47 1.27 -3.38 -0.05 0.00 0.00 175.22 169.58 1jnj s HIS 31 N -2.75 -0.19 0.00 3.49 -3.43 -1.21 -1.57 115.29 109.63 1jnj s HIS 31 Ca 0.67 0.42 0.00 0.00 -0.80 0.00 0.00 55.06 55.35 1jnj s HIS 31 Cb -0.20 0.45 0.00 0.00 -1.43 0.00 0.00 32.58 31.40 1jnj s HIS 31 CO 0.60 -0.12 0.00 -0.35 -2.00 0.00 0.00 174.74 172.87 1jnj n PRO 32 N 1.35 2.97 0.04 -0.38 -0.04 -1.26 -1.74 135.00 135.93 1jnj n PRO 32 Ca -0.08 0.00 -0.07 0.00 -0.04 0.00 0.00 63.50 63.30 1jnj n PRO 32 Cb 0.57 0.00 -0.12 0.00 -0.04 0.00 0.00 33.50 33.91 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 0.00 0.00 -1.00 3.54 4.64 -1.99 -3.45 113.55 115.30 1jnj h SER 33 Ca 0.00 0.00 -0.46 0.00 -0.47 0.00 0.00 61.79 60.86 1jnj h SER 33 Cb 0.00 0.00 -0.08 0.00 -0.31 0.00 0.00 62.40 62.01 1jnj h SER 33 CO 0.00 0.99 1.15 -0.62 -0.87 0.00 0.00 176.83 177.48 1jnj s ASP 34 N -6.53 5.87 0.07 4.97 2.15 -1.26 -4.93 116.67 117.00 1jnj s ASP 34 Ca -0.01 -1.04 0.05 0.00 0.43 0.00 0.00 52.55 51.99 1jnj s ASP 34 Cb 0.09 -2.56 -0.03 0.00 -0.30 0.00 0.00 42.92 40.12 1jnj s ASP 34 CO 0.82 -2.08 -0.14 -0.51 -0.17 0.00 0.00 175.17 173.09 1jnj s ILE 35 N 7.33 1.11 -0.12 4.11 2.07 -1.26 -0.69 121.20 133.74 1jnj s ILE 35 Ca 0.57 -1.26 0.01 0.00 -1.41 0.00 0.00 60.65 58.55 1jnj s ILE 35 Cb -0.03 -1.06 0.02 0.00 0.13 0.00 0.00 42.46 41.51 1jnj s ILE 35 CO -0.04 -0.19 -0.14 -1.61 -1.91 0.00 0.00 174.94 171.04 1jnj s GLU 36 N -1.66 2.19 -0.42 3.50 2.02 -0.58 -4.96 118.70 118.79 1jnj s GLU 36 Ca -0.02 -0.53 0.05 0.00 0.02 0.00 0.00 54.97 54.49 1jnj s GLU 36 Cb -0.10 -1.95 0.18 0.00 0.10 0.00 0.00 34.13 32.36 1jnj s GLU 36 CO 0.02 -0.15 0.40 0.28 0.02 0.00 0.00 175.26 175.84 1jnj n VAL 37 N 4.48 -1.04 -2.04 2.63 0.31 -1.26 -2.13 118.33 119.28 1jnj n VAL 37 Ca -0.18 -3.10 -0.32 0.00 -0.01 0.00 0.00 64.34 60.73 1jnj n VAL 37 Cb 0.51 -1.28 0.01 0.00 -0.91 0.00 0.00 33.84 32.16 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 0.12 5.86 -0.02 4.52 1.01 -1.26 -4.86 116.67 122.04 1jnj s ASP 38 Ca 0.33 1.76 -0.00 0.00 0.71 0.00 0.00 52.55 55.35 1jnj s ASP 38 Cb 0.04 -2.53 -0.04 0.00 1.01 0.00 0.00 42.92 41.41 1jnj s ASP 38 CO -0.18 -1.12 0.04 -0.76 0.21 0.00 0.00 175.17 173.37 1jnj s LEU 39 N -4.55 3.73 -0.17 1.23 1.02 -1.26 -1.06 118.68 117.62 1jnj s LEU 39 Ca 0.62 0.10 -0.06 0.00 0.02 0.00 0.00 54.13 54.81 1jnj s LEU 39 Cb -0.15 -2.10 0.08 0.00 0.02 0.00 0.00 46.19 44.03 1jnj s LEU 39 CO 0.38 0.30 0.35 -0.22 0.02 0.00 0.00 176.35 177.18 1jnj s LEU 40 N -1.52 -0.41 0.00 1.79 1.98 -0.47 -1.58 118.68 118.47 1jnj s LEU 40 Ca 0.20 0.82 0.00 0.00 -2.89 0.00 0.00 54.13 52.26 1jnj s LEU 40 Cb -0.12 1.09 0.00 0.00 0.66 0.00 0.00 46.19 47.82 1jnj s LEU 40 CO 0.10 -0.23 0.00 0.29 -1.89 0.00 0.00 176.35 174.63 1jnj n LYS 41 N 5.19 3.90 -0.31 1.98 4.01 -0.54 -0.24 118.16 132.15 1jnj n LYS 41 Ca -0.10 0.00 -0.01 0.00 -0.51 0.00 0.00 58.31 57.69 1jnj n LYS 41 Cb 0.50 0.00 0.11 0.00 -0.51 0.00 0.00 35.03 35.14 1jnj n LYS 41 CO 0.00 0.00 0.00 -2.95 -1.11 0.00 0.00 177.40 173.34 1jnj h ASN 42 N 0.00 0.88 0.00 4.39 7.08 -1.92 -3.42 115.58 122.60 1jnj h ASN 42 Ca 0.00 -0.00 -0.06 0.00 -3.08 0.00 0.00 56.30 53.16 1jnj h ASN 42 Cb 0.00 -0.19 -0.06 0.00 -2.08 0.00 0.00 38.32 35.99 1jnj h ASN 42 CO 0.00 0.60 -0.11 0.61 -2.08 0.00 0.00 177.43 176.45 1jnj n GLY 43 N -1.33 0.09 3.04 9.14 0.00 -1.26 -5.10 105.19 109.78 1jnj n GLY 43 Ca 0.11 -0.04 -0.24 0.00 0.00 0.00 0.00 46.02 45.84 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 0.03 1.58 0.04 1.61 2.12 -1.26 -5.14 118.70 117.68 1jnj s GLU 44 Ca 0.02 -0.43 -0.26 0.00 0.36 0.00 0.00 54.97 54.67 1jnj s GLU 44 Cb 0.12 -1.34 -0.05 0.00 0.26 0.00 0.00 34.13 33.12 1jnj s GLU 44 CO -0.03 0.08 0.80 0.50 -0.54 0.00 0.00 175.26 176.07 1jnj s ARG 45 N 0.46 4.52 -0.23 4.30 3.52 -1.26 -1.46 118.95 128.80 1jnj s ARG 45 Ca -0.10 1.13 -0.20 0.00 -0.13 0.00 0.00 55.73 56.42 1jnj s ARG 45 Cb -0.14 -3.38 -0.02 0.00 -1.56 0.00 0.00 34.95 29.85 1jnj s ARG 45 CO 0.03 0.22 0.62 0.42 -0.81 0.00 0.00 175.30 175.78 1jnj s ILE 46 N 0.14 5.01 -0.04 4.11 1.01 -0.62 -4.95 121.20 125.86 1jnj s ILE 46 Ca 0.41 1.13 0.05 0.00 0.00 0.00 0.00 60.65 62.24 1jnj s ILE 46 Cb -0.21 -3.93 -0.24 0.00 0.01 0.00 0.00 42.46 38.09 1jnj s ILE 46 CO 0.24 0.06 0.68 -0.33 0.00 0.00 0.00 174.94 175.59 1jnj h GLU 47 N 7.74 0.10 -4.27 2.79 5.08 -1.96 -3.41 114.58 120.64 1jnj h GLU 47 Ca -0.29 -0.18 -0.69 0.00 -1.00 0.00 0.00 59.36 57.21 1jnj h GLU 47 Cb 1.13 0.07 -0.02 0.00 0.50 0.00 0.00 28.75 30.42 1jnj h GLU 47 CO 0.77 0.80 2.85 1.17 -1.00 0.00 0.00 179.01 183.60 1jnj n LYS 48 N -3.24 2.56 -3.85 2.33 3.00 -1.26 -4.86 118.16 112.84 1jnj n LYS 48 Ca -0.19 -2.49 -0.36 0.00 -0.00 0.00 0.00 58.31 55.28 1jnj n LYS 48 Cb 1.04 -3.23 -0.13 0.00 0.00 0.00 0.00 35.03 32.70 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 3.83 3.37 0.46 3.15 1.01 -1.26 -4.49 120.40 126.47 1jnj s VAL 49 Ca 0.50 -1.05 0.02 0.00 0.00 0.00 0.00 61.98 61.45 1jnj s VAL 49 Cb 0.13 -2.81 0.01 0.00 0.00 0.00 0.00 36.38 33.70 1jnj s VAL 49 CO -0.03 0.01 0.67 -0.70 0.00 0.00 0.00 175.10 175.05 1jnj s GLU 50 N 1.37 2.91 -0.03 2.72 2.12 -0.16 -4.96 118.70 122.67 1jnj s GLU 50 Ca -0.01 -0.68 -0.17 0.00 0.36 0.00 0.00 54.97 54.46 1jnj s GLU 50 Cb -0.18 -2.59 0.03 0.00 0.26 0.00 0.00 34.13 31.65 1jnj s GLU 50 CO -0.00 -0.35 0.37 -3.38 -0.54 0.00 0.00 175.26 171.36 1jnj s HIS 51 N -2.55 -0.27 0.44 5.30 -3.43 -1.26 -1.29 115.29 112.23 1jnj s HIS 51 Ca 0.51 0.45 -0.22 0.00 -0.80 0.00 0.00 55.06 55.00 1jnj s HIS 51 Cb -0.10 0.15 -0.08 0.00 -1.43 0.00 0.00 32.58 31.11 1jnj s HIS 51 CO 0.37 -0.41 1.07 0.45 -2.00 0.00 0.00 174.74 174.21 1jnj s SER 52 N -1.20 6.48 1.16 7.38 0.15 0.06 -4.99 113.70 122.74 1jnj s SER 52 Ca -0.12 2.05 -0.12 0.00 0.70 0.00 0.00 55.95 58.45 1jnj s SER 52 Cb -0.04 -2.58 0.28 0.00 -1.71 0.00 0.00 66.02 61.97 1jnj s SER 52 CO 0.05 -0.69 1.04 1.51 1.20 0.00 0.00 173.24 176.35 1jnj s ASP 53 N -1.68 0.98 -0.30 5.45 -4.77 -1.26 -3.95 116.67 111.13 1jnj s ASP 53 Ca 0.63 1.64 -0.28 0.00 -3.30 0.00 0.00 52.55 51.23 1jnj s ASP 53 Cb -0.21 -2.38 -0.03 0.00 -1.09 0.00 0.00 42.92 39.21 1jnj s ASP 53 CO 0.26 -4.22 1.94 -0.22 0.70 0.00 0.00 175.17 173.62 1jnj s LEU 54 N -7.24 3.48 -0.74 2.11 1.98 -1.26 -4.58 118.68 112.42 1jnj s LEU 54 Ca 0.69 1.45 0.03 0.00 -2.89 0.00 0.00 54.13 53.41 1jnj s LEU 54 Cb -0.25 -3.47 0.31 0.00 0.66 0.00 0.00 46.19 43.43 1jnj s LEU 54 CO 0.65 -1.82 1.12 -0.24 -1.89 0.00 0.00 176.35 174.16 1jnj n SER 55 N 10.85 5.04 -4.69 3.68 2.88 -0.16 -4.99 113.62 126.23 1jnj n SER 55 Ca 0.25 -3.59 -0.42 0.00 -1.33 0.00 0.00 58.87 53.78 1jnj n SER 55 Cb 0.46 -0.79 -0.03 0.00 -0.75 0.00 0.00 64.21 63.11 1jnj n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 1jnj s PHE 56 N -3.27 2.37 0.16 0.66 -0.71 -1.26 -4.05 117.98 111.89 1jnj s PHE 56 Ca 0.42 0.22 -0.31 0.00 -1.04 0.00 0.00 56.93 56.23 1jnj s PHE 56 Cb 0.20 -4.04 -0.09 0.00 -1.21 0.00 0.00 43.02 37.88 1jnj s PHE 56 CO -0.07 -4.18 1.47 0.45 -1.34 0.00 0.00 175.22 171.56 1jnj s SER 57 N 2.42 6.70 0.00 1.98 0.15 -0.26 -4.87 113.70 119.82 1jnj s SER 57 Ca 0.76 2.50 0.12 0.00 0.70 0.00 0.00 55.95 60.03 1jnj s SER 57 Cb -0.42 -2.59 0.66 0.00 -1.71 0.00 0.00 66.02 61.95 1jnj s SER 57 CO 0.34 -0.73 1.20 0.29 1.20 0.00 0.00 173.24 175.53 1jnj n LYS 58 N 3.73 0.29 0.00 5.44 5.02 -1.26 -2.99 118.16 128.39 1jnj n LYS 58 Ca 0.12 0.07 0.00 0.00 -2.02 0.00 0.00 58.31 56.48 1jnj n LYS 58 Cb 0.40 -1.50 0.00 0.00 -0.02 0.00 0.00 35.03 33.91 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 -1.12 0.00 -2.68 4.39 9.92 -1.26 -4.97 116.55 120.83 1jnj n ASP 59 Ca 0.08 0.14 -0.05 0.00 -0.53 0.00 0.00 54.79 54.43 1jnj n ASP 59 Cb 0.06 0.00 0.09 0.00 -0.64 0.00 0.00 41.12 40.64 1jnj n ASP 59 CO 0.00 0.00 0.00 -2.67 0.13 0.00 0.00 177.20 174.66 1jnj n TRP 60 N -0.22 -1.19 -3.75 1.24 4.27 -1.16 -5.16 117.44 111.46 1jnj n TRP 60 Ca 0.00 -1.08 -0.10 0.00 -3.89 0.00 0.00 57.50 52.43 1jnj n TRP 60 Cb 0.00 1.28 -0.06 0.00 -1.36 0.00 0.00 31.31 31.16 1jnj n TRP 60 CO 0.00 0.00 0.00 0.45 -2.29 0.00 0.00 177.69 175.85 1jnj s SER 61 N -0.56 -0.07 -0.05 -0.67 0.15 -1.17 -5.01 113.70 106.33 1jnj s SER 61 Ca 0.23 -0.40 0.00 0.00 0.70 0.00 0.00 55.95 56.48 1jnj s SER 61 Cb 0.26 0.39 0.02 0.00 -1.71 0.00 0.00 66.02 64.99 1jnj s SER 61 CO -0.15 -0.73 -0.02 0.12 1.20 0.00 0.00 173.24 173.66 1jnj s PHE 62 N -3.44 0.64 0.24 3.44 5.36 -0.61 -1.10 117.98 122.51 1jnj s PHE 62 Ca 0.01 -0.15 -0.21 0.00 -0.96 0.00 0.00 56.93 55.61 1jnj s PHE 62 Cb 0.02 -0.65 0.05 0.00 -0.34 0.00 0.00 43.02 42.10 1jnj s PHE 62 CO -0.09 -0.22 0.88 1.52 -1.46 0.00 0.00 175.22 175.85 1jnj s TYR 63 N 1.24 -0.04 -0.17 10.12 -0.85 -1.26 -3.62 117.35 122.77 1jnj s TYR 63 Ca -0.06 -0.41 -0.30 0.00 -0.52 0.00 0.00 57.07 55.78 1jnj s TYR 63 Cb -0.14 0.72 0.13 0.00 0.38 0.00 0.00 41.96 43.06 1jnj s TYR 63 CO -0.02 -1.12 1.04 -0.48 -1.52 0.00 0.00 175.55 173.45 1jnj s LEU 64 N -3.06 -0.32 -0.13 -3.49 2.34 -1.20 -0.99 118.68 111.82 1jnj s LEU 64 Ca 0.15 0.33 -0.04 0.00 0.06 0.00 0.00 54.13 54.63 1jnj s LEU 64 Cb -0.04 1.77 -0.04 0.00 -0.56 0.00 0.00 46.19 47.32 1jnj s LEU 64 CO 0.06 -0.31 0.03 -0.22 -1.06 0.00 0.00 176.35 174.84 1jnj s LEU 65 N -1.18 3.67 -0.34 1.48 0.20 -1.25 -3.41 118.68 117.85 1jnj s LEU 65 Ca 0.00 0.11 -0.00 0.00 0.69 0.00 0.00 54.13 54.92 1jnj s LEU 65 Cb -0.01 -1.88 0.11 0.00 -0.43 0.00 0.00 46.19 43.99 1jnj s LEU 65 CO -0.00 0.28 0.14 -0.31 -0.29 0.00 0.00 176.35 176.17 1jnj s TYR 66 N -0.29 1.52 0.19 5.38 1.51 -1.26 -0.76 117.35 123.65 1jnj s TYR 66 Ca 0.07 -1.78 0.11 0.00 -1.01 0.00 0.00 57.07 54.47 1jnj s TYR 66 Cb -0.12 -1.59 -0.04 0.00 -0.11 0.00 0.00 41.96 40.09 1jnj s TYR 66 CO 0.02 -0.85 -0.22 1.52 -1.11 0.00 0.00 175.55 174.90 1jnj s TYR 67 N 1.36 2.34 0.09 2.71 -0.85 -0.41 -2.17 117.35 120.42 1jnj s TYR 67 Ca 0.12 -0.34 0.00 0.00 -0.52 0.00 0.00 57.07 56.33 1jnj s TYR 67 Cb -0.19 -1.15 -0.04 0.00 0.38 0.00 0.00 41.96 40.96 1jnj s TYR 67 CO -0.19 0.51 -0.02 -0.08 -1.52 0.00 0.00 175.55 174.25 1jnj s THR 68 N -1.70 0.38 -1.18 -3.49 -1.32 -0.72 -0.99 115.64 106.62 1jnj s THR 68 Ca 0.21 -1.88 -0.08 0.00 -1.21 0.00 0.00 61.69 58.74 1jnj s THR 68 Cb -0.08 -1.71 0.23 0.00 -1.51 0.00 0.00 72.50 69.43 1jnj s THR 68 CO 0.10 -0.82 1.62 -1.84 -2.21 0.00 0.00 174.62 171.47 1jnj n GLU 69 N -0.00 3.93 -2.35 7.08 -0.00 -1.26 -1.73 120.64 126.31 1jnj n GLU 69 Ca -0.11 -4.04 -0.40 0.00 -0.00 0.00 0.00 57.16 52.61 1jnj n GLU 69 Cb 0.62 -2.74 -0.03 0.00 -0.00 0.00 0.00 31.44 29.28 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 -0.90 3.34 -0.30 -1.84 -0.71 -1.20 -4.42 117.98 111.95 1jnj s PHE 70 Ca 0.36 1.59 -0.01 0.00 -1.04 0.00 0.00 56.93 57.83 1jnj s PHE 70 Cb 0.05 -3.41 0.05 0.00 -1.21 0.00 0.00 43.02 38.50 1jnj s PHE 70 CO 0.04 -1.04 -0.01 0.99 -1.34 0.00 0.00 175.22 173.85 1jnj s THR 71 N -1.21 2.91 -1.17 -4.49 2.01 -1.26 -0.42 115.64 112.01 1jnj s THR 71 Ca 0.48 -1.42 -0.19 0.00 0.31 0.00 0.00 61.69 60.87 1jnj s THR 71 Cb -0.34 -2.68 -0.04 0.00 0.01 0.00 0.00 72.50 69.46 1jnj s THR 71 CO 0.44 -0.11 1.95 -0.81 -0.69 0.00 0.00 174.62 175.41 1jnj n PRO 72 N 4.60 2.27 -3.02 4.92 -0.04 -1.26 -4.84 135.00 137.63 1jnj n PRO 72 Ca -0.13 -2.53 -0.27 0.00 -0.04 0.00 0.00 63.50 60.52 1jnj n PRO 72 Cb 0.43 -3.35 -0.02 0.00 -0.04 0.00 0.00 33.50 30.53 1jnj n PRO 72 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1jnj s THR 73 N 5.84 4.97 0.00 0.52 -1.32 -1.26 -1.40 115.64 122.99 1jnj s THR 73 Ca 0.57 0.06 0.00 0.00 -1.21 0.00 0.00 61.69 61.10 1jnj s THR 73 Cb 0.08 -3.81 0.00 0.00 -1.51 0.00 0.00 72.50 67.26 1jnj s THR 73 CO 0.06 -0.60 0.00 1.21 -2.21 0.00 0.00 174.62 173.08 1jnj n GLU 74 N -1.69 0.00 -0.75 7.08 2.13 -1.26 -0.89 120.64 125.26 1jnj n GLU 74 Ca -0.01 0.00 0.04 0.00 0.66 0.00 0.00 57.16 57.84 1jnj n GLU 74 Cb 0.55 0.00 0.05 0.00 0.27 0.00 0.00 31.44 32.31 1jnj n GLU 74 CO 0.00 0.00 0.00 0.36 -0.41 0.00 0.00 177.13 177.08 1jnj n LYS 75 N 0.00 0.39 -2.19 5.31 2.85 -1.26 -5.04 118.16 118.22 1jnj n LYS 75 Ca 0.00 -1.83 -0.43 0.00 -1.05 0.00 0.00 58.31 55.00 1jnj n LYS 75 Cb 0.00 -0.64 -0.02 0.00 -0.65 0.00 0.00 35.03 33.72 1jnj n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 1jnj s ASP 76 N -1.87 6.43 -0.36 -5.58 1.11 -0.07 -4.92 116.67 111.41 1jnj s ASP 76 Ca 0.20 1.49 -0.10 0.00 0.18 0.00 0.00 52.55 54.32 1jnj s ASP 76 Cb 0.21 -2.53 0.02 0.00 1.07 0.00 0.00 42.92 41.69 1jnj s ASP 76 CO -0.06 -1.24 0.18 -0.70 1.18 0.00 0.00 175.17 174.54 1jnj s GLU 77 N 4.60 2.88 0.61 8.23 2.12 -1.26 -4.55 118.70 131.33 1jnj s GLU 77 Ca 0.68 -1.03 -0.14 0.00 0.36 0.00 0.00 54.97 54.83 1jnj s GLU 77 Cb -0.23 -3.66 -0.03 0.00 0.26 0.00 0.00 34.13 30.47 1jnj s GLU 77 CO 0.28 -0.65 1.05 0.71 -0.54 0.00 0.00 175.26 176.11 1jnj s TYR 78 N 1.54 3.11 0.21 5.30 1.51 -1.26 -4.11 117.35 123.65 1jnj s TYR 78 Ca 0.02 1.47 -0.09 0.00 -1.01 0.00 0.00 57.07 57.46 1jnj s TYR 78 Cb -0.19 -2.93 -0.01 0.00 -0.11 0.00 0.00 41.96 38.72 1jnj s TYR 78 CO 0.06 -1.03 0.33 0.00 -1.11 0.00 0.00 175.55 173.81 1jnj s ALA 79 N -2.66 0.17 -0.09 3.71 0.00 0.66 -2.86 121.76 120.68 1jnj s ALA 79 Ca 0.61 -1.07 0.03 0.00 0.00 0.00 0.00 51.96 51.53 1jnj s ALA 79 Cb -0.14 1.08 0.01 0.00 0.00 0.00 0.00 23.12 24.06 1jnj s ALA 79 CO 0.42 -0.73 -0.19 0.00 0.00 0.00 0.00 175.76 175.26 1jnj s ARG 81 N 0.53 4.29 -0.25 0.00 3.52 -0.22 -2.33 118.95 124.48 1jnj s ARG 81 Ca -0.16 2.28 -0.02 0.00 -0.13 0.00 0.00 55.73 57.71 1jnj s ARG 81 Cb -0.17 -3.09 0.08 0.00 -1.56 0.00 0.00 34.95 30.21 1jnj s ARG 81 CO 0.06 -0.34 0.06 0.08 -0.81 0.00 0.00 175.30 174.34 1jnj s VAL 82 N -0.47 0.78 -0.40 7.11 1.01 -0.25 -4.27 120.40 123.91 1jnj s VAL 82 Ca 0.55 -1.02 0.03 0.00 0.00 0.00 0.00 61.98 61.54 1jnj s VAL 82 Cb -0.41 -1.40 0.16 0.00 0.00 0.00 0.00 36.38 34.73 1jnj s VAL 82 CO 0.48 -0.42 0.30 0.21 0.00 0.00 0.00 175.10 175.67 1jnj s ASN 83 N 1.71 2.06 0.67 3.32 2.47 -0.90 -0.80 114.94 123.46 1jnj s ASN 83 Ca 0.04 -2.80 -0.11 0.00 0.42 0.00 0.00 52.86 50.41 1jnj s ASN 83 Cb -0.17 -0.47 -0.00 0.00 -1.45 0.00 0.00 41.25 39.15 1jnj s ASN 83 CO -0.16 -0.21 1.05 -2.28 -3.72 0.00 0.00 177.10 171.77 1jnj s HIS 84 N 0.35 3.21 0.33 0.43 5.65 -1.26 -1.52 115.29 122.48 1jnj s HIS 84 Ca 0.28 1.40 0.06 0.00 0.25 0.00 0.00 55.06 57.05 1jnj s HIS 84 Cb -0.06 -2.86 0.72 0.00 -1.18 0.00 0.00 32.58 29.21 1jnj s HIS 84 CO -0.13 -1.12 1.87 -0.24 -0.65 0.00 0.00 174.74 174.47 1jnj h VAL 85 N -0.57 0.88 0.00 0.89 3.04 -1.26 -1.41 116.25 117.81 1jnj h VAL 85 Ca -0.44 -0.28 -0.01 0.00 -1.01 0.00 0.00 66.70 64.97 1jnj h VAL 85 Cb 1.21 0.01 -0.00 0.00 -2.01 0.00 0.00 31.29 30.50 1jnj h VAL 85 CO 0.58 0.15 -0.03 0.00 -1.01 0.00 0.00 177.57 177.26 1jnj h THR 86 N 0.80 0.06 0.44 3.17 1.03 -1.91 -3.07 112.91 113.44 1jnj h THR 86 Ca 0.45 -0.74 -0.02 0.00 -0.01 0.00 0.00 66.41 66.09 1jnj h THR 86 Cb 0.59 1.69 0.00 0.00 -1.07 0.00 0.00 68.15 69.37 1jnj h THR 86 CO -0.21 0.03 -0.21 -0.07 -0.01 0.00 0.00 175.52 175.04 1jnj h LEU 87 N 0.00 -0.50 0.00 0.00 4.07 -1.63 -3.47 115.31 113.78 1jnj h LEU 87 Ca -0.00 0.02 0.00 0.00 0.08 0.00 0.00 57.88 57.98 1jnj h LEU 87 Cb 0.69 0.13 0.00 0.00 1.08 0.00 0.00 40.66 42.56 1jnj h LEU 87 CO 0.00 -0.14 0.00 -1.20 -1.08 0.00 0.00 178.44 176.03 1jnj n SER 88 N -4.82 0.00 -4.63 -0.43 7.64 -1.06 -4.91 113.62 105.41 1jnj n SER 88 Ca -0.07 0.00 -0.43 0.00 1.01 0.00 0.00 58.87 59.38 1jnj n SER 88 Cb 0.23 0.00 -0.03 0.00 -1.01 0.00 0.00 64.21 63.41 1jnj n SER 88 CO 0.00 0.00 0.00 -1.10 -3.01 0.00 0.00 175.04 170.93 1jnj s GLN 89 N 0.00 4.05 -0.62 1.43 -1.52 -1.26 -4.99 119.66 116.75 1jnj s GLN 89 Ca 0.00 0.96 -0.27 0.00 -1.95 0.00 0.00 55.36 54.10 1jnj s GLN 89 Cb 0.00 -3.73 0.01 0.00 -0.22 0.00 0.00 33.01 29.06 1jnj s GLN 89 CO 0.00 -0.83 1.54 -1.25 -0.25 0.00 0.00 175.29 174.50 1jnj s PRO 90 N 3.46 3.04 -0.78 2.91 0.04 -1.26 -4.74 135.00 137.66 1jnj s PRO 90 Ca 0.42 0.35 -0.26 0.00 0.04 0.00 0.00 61.00 61.54 1jnj s PRO 90 Cb -0.13 -4.23 0.03 0.00 0.04 0.00 0.00 34.50 30.22 1jnj s PRO 90 CO 0.14 -2.26 1.30 0.15 0.04 0.00 0.00 177.00 176.37 1jnj s LYS 91 N 6.09 3.25 -1.53 4.56 -0.14 0.02 -4.82 119.74 127.18 1jnj s LYS 91 Ca 0.53 -0.41 -0.09 0.00 -1.36 0.00 0.00 55.97 54.65 1jnj s LYS 91 Cb -0.11 -4.37 -0.02 0.00 -1.68 0.00 0.00 37.83 31.64 1jnj s LYS 91 CO 0.21 -2.15 2.74 -0.89 -0.76 0.00 0.00 175.35 174.51 1jnj n ILE 92 N 6.44 4.49 -2.60 2.17 2.08 -1.26 -1.09 119.36 129.59 1jnj n ILE 92 Ca 0.08 -3.08 -0.41 0.00 0.56 0.00 0.00 62.75 59.90 1jnj n ILE 92 Cb 0.49 -2.48 -0.04 0.00 -0.75 0.00 0.00 39.64 36.86 1jnj n ILE 92 CO 0.00 0.00 0.00 -0.69 0.56 0.00 0.00 176.55 176.42 1jnj s VAL 93 N 1.40 4.02 0.88 1.39 1.01 -0.99 -4.74 120.40 123.38 1jnj s VAL 93 Ca 0.64 1.80 -0.12 0.00 0.00 0.00 0.00 61.98 64.29 1jnj s VAL 93 Cb 0.18 -4.15 0.12 0.00 0.00 0.00 0.00 36.38 32.53 1jnj s VAL 93 CO -0.07 0.33 1.16 -1.59 0.00 0.00 0.00 175.10 174.93 1jnj s LYS 94 N -0.50 1.36 0.00 2.72 -2.85 -1.26 -2.08 119.74 117.12 1jnj s LYS 94 Ca 0.47 0.19 0.00 0.00 -1.00 0.00 0.00 55.97 55.63 1jnj s LYS 94 Cb -0.28 -1.87 0.00 0.00 -2.06 0.00 0.00 37.83 33.62 1jnj s LYS 94 CO 0.34 -2.03 0.00 1.87 0.10 0.00 0.00 175.35 175.63 1jnj n TRP 95 N -3.63 0.00 -2.79 1.78 -0.00 -1.14 -4.76 117.44 106.91 1jnj n TRP 95 Ca 0.08 0.00 0.00 0.00 -0.00 0.00 0.00 57.50 57.58 1jnj n TRP 95 Cb 0.60 0.00 0.00 0.00 -0.00 0.00 0.00 31.31 31.91 1jnj n TRP 95 CO 0.00 0.00 0.00 -3.47 -0.00 0.00 0.00 177.69 174.22 1jnj n ASP 96 N 0.00 0.00 0.19 5.87 2.03 -1.26 -5.05 116.55 118.33 1jnj n ASP 96 Ca 0.00 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.31 1jnj n ASP 96 Cb 0.00 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.40 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 -0.09 0.00 -2.85 -0.67 0.63 -1.26 -4.74 116.66 107.68 1jnj n ARG 97 Ca 0.00 0.00 -0.11 0.00 -0.92 0.00 0.00 57.85 56.82 1jnj n ARG 97 Cb 0.00 0.00 0.05 0.00 0.45 0.00 0.00 32.46 32.96 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 -3.28 -1.67 0.00 6.15 2.03 -1.26 -4.99 116.55 113.52 1jnj n ASP 98 Ca 0.00 -3.45 0.00 0.00 0.52 0.00 0.00 54.79 51.86 1jnj n ASP 98 Cb 0.00 1.27 0.00 0.00 -0.72 0.00 0.00 41.12 41.67 1jnj n ASP 98 CO 0.00 0.00 0.00 0.23 -1.92 0.00 0.00 177.20 175.51