#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 -4.21 -3.38 1.12 2.08 -1.26 -5.00 119.36 108.71 1jnj n ILE 1 Ca 0.00 -0.49 -0.32 0.00 0.56 0.00 0.00 62.75 62.50 1jnj n ILE 1 Cb 0.00 -4.33 -0.06 0.00 -0.75 0.00 0.00 39.64 34.50 1jnj n ILE 1 CO 0.00 0.00 0.00 0.00 0.56 0.00 0.00 176.55 177.11 1jnj n GLN 2 N -2.49 2.96 -2.38 0.38 6.02 -1.26 -4.80 117.38 115.81 1jnj n GLN 2 Ca -0.09 -4.61 -0.41 0.00 -0.01 0.00 0.00 57.00 51.87 1jnj n GLN 2 Cb 0.57 -2.34 -0.03 0.00 1.02 0.00 0.00 30.24 29.47 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 -2.36 3.26 0.47 -1.09 0.52 -1.25 -5.00 118.95 113.50 1jnj s ARG 3 Ca 0.35 0.42 -0.22 0.00 -0.52 0.00 0.00 55.73 55.76 1jnj s ARG 3 Cb 0.09 -4.14 -0.07 0.00 0.52 0.00 0.00 34.95 31.34 1jnj s ARG 3 CO -0.01 -1.99 1.13 -0.08 0.02 0.00 0.00 175.30 174.37 1jnj s THR 4 N 6.19 3.24 -0.05 0.02 -1.32 -1.26 -3.39 115.64 119.07 1jnj s THR 4 Ca 0.52 0.88 -0.30 0.00 -1.21 0.00 0.00 61.69 61.59 1jnj s THR 4 Cb -0.11 -3.42 -0.06 0.00 -1.51 0.00 0.00 72.50 67.40 1jnj s THR 4 CO 0.24 -0.06 1.70 -2.16 -2.21 0.00 0.00 174.62 172.14 1jnj s PRO 5 N -2.84 4.14 -0.49 7.08 0.04 -1.26 -3.98 135.00 137.69 1jnj s PRO 5 Ca 0.65 2.22 -0.25 0.00 0.04 0.00 0.00 61.00 63.67 1jnj s PRO 5 Cb -0.26 -4.02 0.03 0.00 0.04 0.00 0.00 34.50 30.29 1jnj s PRO 5 CO 0.31 -0.90 0.92 0.21 0.04 0.00 0.00 177.00 177.58 1jnj s LYS 6 N 4.16 3.45 0.19 4.56 2.20 -0.33 -4.95 119.74 129.01 1jnj s LYS 6 Ca 0.76 -0.02 -0.22 0.00 -0.36 0.00 0.00 55.97 56.13 1jnj s LYS 6 Cb -0.34 -3.97 -0.08 0.00 -1.51 0.00 0.00 37.83 31.93 1jnj s LYS 6 CO 0.31 -1.30 0.73 0.96 -0.36 0.00 0.00 175.35 175.69 1jnj s ILE 7 N 3.77 4.50 -0.36 5.43 -5.25 -1.26 -1.47 121.20 126.55 1jnj s ILE 7 Ca 0.34 1.45 0.01 0.00 -0.99 0.00 0.00 60.65 61.46 1jnj s ILE 7 Cb -0.11 -3.97 0.15 0.00 2.95 0.00 0.00 42.46 41.47 1jnj s ILE 7 CO 0.24 0.37 0.24 0.00 -1.79 0.00 0.00 174.94 173.99 1jnj s GLN 8 N -1.56 0.60 -0.47 0.37 0.00 0.15 -5.00 119.66 113.75 1jnj s GLN 8 Ca 0.39 -1.41 -0.17 0.00 -0.00 0.00 0.00 55.36 54.17 1jnj s GLN 8 Cb -0.19 -1.26 0.06 0.00 0.00 0.00 0.00 33.01 31.61 1jnj s GLN 8 CO 0.23 -1.24 0.46 0.08 0.00 0.00 0.00 175.29 174.82 1jnj s VAL 9 N 0.95 5.11 0.22 3.63 1.01 -1.26 -2.70 120.40 127.36 1jnj s VAL 9 Ca 0.20 -0.74 0.10 0.00 0.00 0.00 0.00 61.98 61.54 1jnj s VAL 9 Cb -0.18 -4.15 -0.05 0.00 0.00 0.00 0.00 36.38 32.00 1jnj s VAL 9 CO -0.02 -0.60 -0.17 -0.72 0.00 0.00 0.00 175.10 173.58 1jnj s TYR 10 N 2.02 1.96 -0.04 5.22 -0.85 -0.67 -4.65 117.35 120.34 1jnj s TYR 10 Ca 0.09 -0.46 -0.25 0.00 -0.52 0.00 0.00 57.07 55.93 1jnj s TYR 10 Cb -0.21 -0.90 -0.04 0.00 0.38 0.00 0.00 41.96 41.19 1jnj s TYR 10 CO 0.10 0.48 0.76 -1.54 -1.52 0.00 0.00 175.55 173.84 1jnj s SER 11 N -3.23 7.09 -0.15 -0.18 1.04 -1.26 -1.51 113.70 115.50 1jnj s SER 11 Ca 0.24 1.31 -0.23 0.00 0.48 0.00 0.00 55.95 57.75 1jnj s SER 11 Cb -0.03 -2.45 -0.20 0.00 0.10 0.00 0.00 66.02 63.43 1jnj s SER 11 CO 0.10 -0.13 0.53 -0.09 0.98 0.00 0.00 173.24 174.62 1jnj h ARG 12 N 6.67 0.00 -6.29 4.02 1.12 -1.54 -3.48 114.38 114.88 1jnj h ARG 12 Ca -0.41 0.00 -0.46 0.00 -1.11 0.00 0.00 59.98 58.00 1jnj h ARG 12 Cb 1.20 0.00 -0.01 0.00 -0.01 0.00 0.00 29.97 31.15 1jnj h ARG 12 CO 0.75 0.83 -0.37 -1.01 -3.11 0.00 0.00 179.97 177.06 1jnj s HIS 13 N -2.15 2.97 -0.34 2.20 3.76 -1.25 -5.01 115.29 115.47 1jnj s HIS 13 Ca -0.18 -0.29 -0.29 0.00 -0.15 0.00 0.00 55.06 54.15 1jnj s HIS 13 Cb -0.01 -2.00 0.01 0.00 1.11 0.00 0.00 32.58 31.69 1jnj s HIS 13 CO 0.56 -0.01 1.21 -1.25 -0.85 0.00 0.00 174.74 174.40 1jnj s PRO 14 N -4.14 3.91 -0.02 8.40 0.04 -1.26 -4.72 135.00 137.21 1jnj s PRO 14 Ca 0.45 1.06 -0.30 0.00 0.04 0.00 0.00 61.00 62.26 1jnj s PRO 14 Cb -0.08 -3.85 -0.08 0.00 0.04 0.00 0.00 34.50 30.53 1jnj s PRO 14 CO 0.30 -1.13 1.98 0.00 0.04 0.00 0.00 177.00 178.18 1jnj s ALA 15 N 4.24 3.44 -0.07 8.56 0.00 -1.26 -4.98 121.76 131.69 1jnj s ALA 15 Ca 0.52 1.19 -0.04 0.00 0.00 0.00 0.00 51.96 53.63 1jnj s ALA 15 Cb -0.13 -3.88 0.03 0.00 0.00 0.00 0.00 23.12 19.14 1jnj s ALA 15 CO 0.23 -1.77 0.16 -1.21 0.00 0.00 0.00 175.76 173.17 1jnj s GLU 16 N 4.74 0.13 0.39 0.00 2.02 -1.26 -4.94 118.70 119.78 1jnj s GLU 16 Ca 0.89 0.35 -0.27 0.00 0.02 0.00 0.00 54.97 55.96 1jnj s GLU 16 Cb -0.40 -0.10 -0.10 0.00 0.10 0.00 0.00 34.13 33.63 1jnj s GLU 16 CO 0.39 -0.13 1.36 0.54 0.02 0.00 0.00 175.26 177.45 1jnj s ASN 17 N 0.90 6.39 0.00 -0.19 4.22 -1.26 -2.98 114.94 122.02 1jnj s ASN 17 Ca -0.07 2.78 0.00 0.00 -2.14 0.00 0.00 52.86 53.44 1jnj s ASN 17 Cb -0.09 -2.65 0.00 0.00 1.28 0.00 0.00 41.25 39.79 1jnj s ASN 17 CO -0.05 -0.81 0.00 0.61 -2.04 0.00 0.00 177.10 174.81 1jnj n GLY 18 N 0.65 1.47 3.58 0.45 0.00 -1.26 -4.85 105.19 105.22 1jnj n GLY 18 Ca 0.02 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.62 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 0.00 3.86 -0.14 1.61 2.47 -1.16 -4.93 119.74 121.44 1jnj s LYS 19 Ca 0.00 -1.79 -0.42 0.00 -1.56 0.00 0.00 55.97 52.20 1jnj s LYS 19 Cb 0.00 -5.49 -0.20 0.00 -1.46 0.00 0.00 37.83 30.68 1jnj s LYS 19 CO 0.00 -2.31 1.25 -1.13 0.16 0.00 0.00 175.35 173.32 1jnj n SER 20 N 8.70 0.47 0.00 1.43 3.41 -1.26 -4.40 113.62 121.97 1jnj n SER 20 Ca 0.46 1.16 0.00 0.00 -0.26 0.00 0.00 58.87 60.23 1jnj n SER 20 Cb 0.47 -0.93 0.00 0.00 -0.26 0.00 0.00 64.21 63.49 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 2.35 0.00 -3.59 4.04 5.15 0.23 -4.96 115.26 118.48 1jnj n ASN 21 Ca 0.23 0.00 -0.09 0.00 -0.60 0.00 0.00 54.58 54.12 1jnj n ASN 21 Cb 0.05 0.00 -0.09 0.00 -0.53 0.00 0.00 39.78 39.20 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 2.51 -0.77 -0.24 1.20 0.08 -1.26 -3.71 117.98 115.79 1jnj s PHE 22 Ca 0.00 1.33 -0.08 0.00 0.12 0.00 0.00 56.93 58.30 1jnj s PHE 22 Cb 0.00 0.21 -0.03 0.00 -0.57 0.00 0.00 43.02 42.63 1jnj s PHE 22 CO 0.00 -0.52 0.08 -1.17 -0.10 0.00 0.00 175.22 173.50 1jnj s LEU 23 N 2.58 3.54 -0.36 -0.37 2.96 -0.22 -1.22 118.68 125.59 1jnj s LEU 23 Ca 0.02 -0.15 0.04 0.00 -0.22 0.00 0.00 54.13 53.82 1jnj s LEU 23 Cb -0.13 -1.94 0.10 0.00 0.50 0.00 0.00 46.19 44.72 1jnj s LEU 23 CO -0.13 -0.00 0.08 0.20 -1.32 0.00 0.00 176.35 175.18 1jnj s ASN 24 N 1.42 4.64 -0.16 3.68 0.02 -0.57 -1.36 114.94 122.62 1jnj s ASN 24 Ca 0.06 -2.24 -0.29 0.00 -1.02 0.00 0.00 52.86 49.37 1jnj s ASN 24 Cb -0.15 -1.57 -0.00 0.00 0.02 0.00 0.00 41.25 39.55 1jnj s ASN 24 CO 0.04 -0.36 1.03 0.00 0.02 0.00 0.00 177.10 177.83 1jnj s TYR 26 N 2.59 2.02 -0.02 0.00 5.04 -1.10 -1.16 117.35 124.72 1jnj s TYR 26 Ca 0.47 -0.96 0.06 0.00 -2.44 0.00 0.00 57.07 54.20 1jnj s TYR 26 Cb -0.17 -1.45 -0.01 0.00 0.35 0.00 0.00 41.96 40.68 1jnj s TYR 26 CO 0.12 -0.49 -0.21 0.08 -1.34 0.00 0.00 175.55 173.72 1jnj s VAL 27 N 0.99 1.66 0.08 3.14 1.01 -1.20 -0.67 120.40 125.40 1jnj s VAL 27 Ca -0.06 -0.89 -0.02 0.00 0.00 0.00 0.00 61.98 61.01 1jnj s VAL 27 Cb -0.15 -1.38 0.01 0.00 0.00 0.00 0.00 36.38 34.86 1jnj s VAL 27 CO -0.02 0.47 0.14 -1.54 0.00 0.00 0.00 175.10 174.15 1jnj n SER 28 N 2.66 -0.39 0.00 3.32 3.41 -0.54 -3.13 113.62 118.94 1jnj n SER 28 Ca -0.16 -1.37 0.00 0.00 -0.26 0.00 0.00 58.87 57.08 1jnj n SER 28 Cb 0.53 0.68 0.00 0.00 -0.26 0.00 0.00 64.21 65.16 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 -0.12 2.40 3.75 5.00 0.00 -1.24 -1.19 105.19 113.78 1jnj n GLY 29 Ca -0.01 -0.03 -0.29 0.00 0.00 0.00 0.00 46.02 45.69 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 -0.53 2.47 -0.12 1.61 -0.12 -1.24 -4.62 117.98 115.43 1jnj s PHE 30 Ca 0.00 1.10 -0.30 0.00 -0.05 0.00 0.00 56.93 57.68 1jnj s PHE 30 Cb 0.00 -3.21 0.10 0.00 -0.63 0.00 0.00 43.02 39.28 1jnj s PHE 30 CO 0.00 -2.29 0.87 -3.38 -0.05 0.00 0.00 175.22 170.37 1jnj s HIS 31 N -3.07 -0.50 0.00 3.49 -3.43 -1.22 -1.48 115.29 109.08 1jnj s HIS 31 Ca 0.63 0.88 0.00 0.00 -0.80 0.00 0.00 55.06 55.77 1jnj s HIS 31 Cb -0.16 0.43 0.00 0.00 -1.43 0.00 0.00 32.58 31.41 1jnj s HIS 31 CO 0.55 -0.45 0.00 -0.35 -2.00 0.00 0.00 174.74 172.50 1jnj n PRO 32 N 0.89 1.73 0.26 -0.38 -0.04 -1.26 -3.82 135.00 132.38 1jnj n PRO 32 Ca -0.14 0.00 0.15 0.00 -0.04 0.00 0.00 63.50 63.47 1jnj n PRO 32 Cb 0.57 0.00 0.49 0.00 -0.04 0.00 0.00 33.50 34.52 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 -0.92 3.54 4.64 -1.98 -3.44 113.55 115.39 1jnj h SER 33 Ca 0.00 0.00 -0.54 0.00 -0.47 0.00 0.00 61.79 60.78 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 0.00 1.50 -0.62 -0.87 0.00 0.00 176.83 176.84 1jnj s ASP 34 N -5.89 6.21 0.04 4.97 2.15 -1.26 -4.92 116.67 117.97 1jnj s ASP 34 Ca 0.03 -1.58 0.03 0.00 0.43 0.00 0.00 52.55 51.46 1jnj s ASP 34 Cb 0.07 -2.57 -0.02 0.00 -0.30 0.00 0.00 42.92 40.10 1jnj s ASP 34 CO 0.59 -1.79 -0.08 -0.51 -0.17 0.00 0.00 175.17 173.21 1jnj s ILE 35 N 6.24 0.60 -0.07 4.11 2.07 -1.26 -1.31 121.20 131.57 1jnj s ILE 35 Ca 0.54 -0.95 0.01 0.00 -1.41 0.00 0.00 60.65 58.84 1jnj s ILE 35 Cb -0.00 -0.63 0.02 0.00 0.13 0.00 0.00 42.46 41.98 1jnj s ILE 35 CO -0.02 -0.26 -0.10 -1.61 -1.91 0.00 0.00 174.94 171.04 1jnj s GLU 36 N -1.32 1.48 -0.43 3.50 2.02 -0.90 -4.97 118.70 118.08 1jnj s GLU 36 Ca -0.07 -0.31 0.05 0.00 0.02 0.00 0.00 54.97 54.66 1jnj s GLU 36 Cb -0.09 -1.33 0.17 0.00 0.10 0.00 0.00 34.13 32.99 1jnj s GLU 36 CO 0.01 -0.06 0.41 0.08 0.02 0.00 0.00 175.26 175.72 1jnj s VAL 37 N 0.96 0.06 -0.06 2.63 1.01 -1.26 -2.19 120.40 121.55 1jnj s VAL 37 Ca -0.09 -2.30 -0.28 0.00 0.00 0.00 0.00 61.98 59.30 1jnj s VAL 37 Cb -0.15 -1.00 -0.03 0.00 0.00 0.00 0.00 36.38 35.21 1jnj s VAL 37 CO 0.00 -0.99 0.90 -1.81 0.00 0.00 0.00 175.10 173.21 1jnj s ASP 38 N 0.24 7.20 0.06 3.32 1.01 -1.26 -4.85 116.67 122.39 1jnj s ASP 38 Ca 0.32 1.46 -0.26 0.00 0.71 0.00 0.00 52.55 54.78 1jnj s ASP 38 Cb 0.03 -2.52 -0.06 0.00 1.01 0.00 0.00 42.92 41.39 1jnj s ASP 38 CO -0.17 -0.28 0.81 -0.76 0.21 0.00 0.00 175.17 174.98 1jnj s LEU 39 N 1.31 4.46 -0.22 1.23 1.02 -1.26 -1.03 118.68 124.19 1jnj s LEU 39 Ca 0.46 1.53 -0.04 0.00 0.02 0.00 0.00 54.13 56.10 1jnj s LEU 39 Cb -0.19 -3.32 0.11 0.00 0.02 0.00 0.00 46.19 42.81 1jnj s LEU 39 CO 0.22 -0.00 0.38 -0.22 0.02 0.00 0.00 176.35 176.75 1jnj s LEU 40 N -0.06 -0.61 0.00 1.79 1.98 -0.15 -1.09 118.68 120.54 1jnj s LEU 40 Ca 0.41 0.54 0.00 0.00 -2.89 0.00 0.00 54.13 52.19 1jnj s LEU 40 Cb -0.21 1.17 0.00 0.00 0.66 0.00 0.00 46.19 47.81 1jnj s LEU 40 CO 0.25 -0.27 0.00 0.29 -1.89 0.00 0.00 176.35 174.73 1jnj n LYS 41 N 5.37 1.20 -0.23 1.98 5.02 -0.40 -1.36 118.16 129.74 1jnj n LYS 41 Ca -0.06 0.00 -0.08 0.00 -2.02 0.00 0.00 58.31 56.15 1jnj n LYS 41 Cb 0.50 0.00 0.04 0.00 -0.02 0.00 0.00 35.03 35.54 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 1.04 0.00 4.39 7.08 -1.97 -3.42 115.58 122.70 1jnj h ASN 42 Ca 0.00 -0.26 -0.06 0.00 -3.08 0.00 0.00 56.30 52.90 1jnj h ASN 42 Cb 0.00 -0.28 -0.05 0.00 -2.08 0.00 0.00 38.32 35.91 1jnj h ASN 42 CO 0.00 1.03 -0.09 0.61 -2.08 0.00 0.00 177.43 176.90 1jnj n GLY 43 N -0.58 0.05 2.72 9.14 0.00 -1.26 -5.13 105.19 110.13 1jnj n GLY 43 Ca 0.04 -0.06 -0.23 0.00 0.00 0.00 0.00 46.02 45.78 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 0.05 0.32 0.04 1.61 2.12 -1.26 -5.14 118.70 116.44 1jnj s GLU 44 Ca 0.03 0.14 -0.29 0.00 0.36 0.00 0.00 54.97 55.21 1jnj s GLU 44 Cb 0.16 -0.98 -0.04 0.00 0.26 0.00 0.00 34.13 33.52 1jnj s GLU 44 CO -0.04 -0.37 0.95 0.50 -0.54 0.00 0.00 175.26 175.75 1jnj s ARG 45 N 2.05 4.60 -0.61 4.30 3.52 -1.26 -1.27 118.95 130.27 1jnj s ARG 45 Ca 0.04 1.39 -0.22 0.00 -0.13 0.00 0.00 55.73 56.81 1jnj s ARG 45 Cb -0.13 -3.42 0.07 0.00 -1.56 0.00 0.00 34.95 29.90 1jnj s ARG 45 CO -0.05 0.07 0.88 0.42 -0.81 0.00 0.00 175.30 175.81 1jnj s ILE 46 N 0.58 4.47 -0.14 4.11 1.01 -0.25 -4.89 121.20 126.09 1jnj s ILE 46 Ca 0.49 -0.33 0.24 0.00 0.00 0.00 0.00 60.65 61.04 1jnj s ILE 46 Cb -0.22 -4.58 0.27 0.00 0.01 0.00 0.00 42.46 37.94 1jnj s ILE 46 CO 0.28 -1.26 1.70 -0.33 0.00 0.00 0.00 174.94 175.32 1jnj h GLU 47 N 9.40 0.00 -4.49 2.79 5.08 -1.95 -3.40 114.58 122.01 1jnj h GLU 47 Ca -0.28 0.00 -0.71 0.00 -1.00 0.00 0.00 59.36 57.37 1jnj h GLU 47 Cb 1.08 0.00 -0.08 0.00 0.50 0.00 0.00 28.75 30.25 1jnj h GLU 47 CO 1.13 0.16 2.61 1.63 -1.00 0.00 0.00 179.01 183.54 1jnj n LYS 48 N -3.19 3.09 -4.38 2.33 4.01 -1.26 -4.92 118.16 113.84 1jnj n LYS 48 Ca 0.02 -3.00 -0.34 0.00 -0.51 0.00 0.00 58.31 54.48 1jnj n LYS 48 Cb 0.51 -3.28 -0.12 0.00 -0.51 0.00 0.00 35.03 31.63 1jnj n LYS 48 CO 0.00 0.00 0.00 0.08 -1.11 0.00 0.00 177.40 176.37 1jnj s VAL 49 N 2.99 3.98 0.27 -0.18 1.01 -1.26 -4.57 120.40 122.63 1jnj s VAL 49 Ca 0.48 -0.33 0.07 0.00 0.00 0.00 0.00 61.98 62.20 1jnj s VAL 49 Cb 0.10 -2.74 -0.03 0.00 0.00 0.00 0.00 36.38 33.70 1jnj s VAL 49 CO -0.02 0.50 0.20 -0.70 0.00 0.00 0.00 175.10 175.07 1jnj s GLU 50 N 0.29 2.80 0.28 2.72 2.12 -0.23 -4.99 118.70 121.69 1jnj s GLU 50 Ca -0.03 -1.16 0.02 0.00 0.36 0.00 0.00 54.97 54.16 1jnj s GLU 50 Cb -0.14 -2.49 -0.05 0.00 0.26 0.00 0.00 34.13 31.71 1jnj s GLU 50 CO 0.03 0.32 0.09 -3.38 -0.54 0.00 0.00 175.26 171.78 1jnj s HIS 51 N -2.20 1.64 -0.33 5.30 -3.43 -1.26 -1.04 115.29 113.96 1jnj s HIS 51 Ca 0.35 -1.15 0.15 0.00 -0.80 0.00 0.00 55.06 53.61 1jnj s HIS 51 Cb -0.07 -0.99 0.75 0.00 -1.43 0.00 0.00 32.58 30.84 1jnj s HIS 51 CO 0.25 -0.27 1.67 0.45 -2.00 0.00 0.00 174.74 174.84 1jnj n SER 52 N -0.56 5.25 -1.01 7.38 2.88 -0.48 -4.96 113.62 122.12 1jnj n SER 52 Ca -0.01 -2.89 0.13 0.00 -1.33 0.00 0.00 58.87 54.77 1jnj n SER 52 Cb 0.66 -0.64 -0.05 0.00 -0.75 0.00 0.00 64.21 63.43 1jnj n SER 52 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 1jnj n ASP 53 N 0.44 -6.09 -4.63 -3.46 9.92 -1.26 -4.68 116.55 106.79 1jnj n ASP 53 Ca 0.26 0.70 -0.43 0.00 -0.53 0.00 0.00 54.79 54.80 1jnj n ASP 53 Cb 1.10 -3.27 -0.02 0.00 -0.64 0.00 0.00 41.12 38.29 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 -6.51 3.94 -0.41 0.64 1.98 -1.26 -4.28 118.68 112.77 1jnj s LEU 54 Ca 0.00 1.50 0.03 0.00 -2.89 0.00 0.00 54.13 52.77 1jnj s LEU 54 Cb 0.00 -3.54 0.12 0.00 0.66 0.00 0.00 46.19 43.43 1jnj s LEU 54 CO 0.00 -1.12 0.16 -0.55 -1.89 0.00 0.00 176.35 172.94 1jnj s SER 55 N 3.41 4.33 -0.06 3.68 0.15 -0.33 -4.98 113.70 119.91 1jnj s SER 55 Ca 0.64 -2.45 0.04 0.00 0.70 0.00 0.00 55.95 54.88 1jnj s SER 55 Cb -0.22 -1.43 0.23 0.00 -1.71 0.00 0.00 66.02 62.89 1jnj s SER 55 CO 0.25 -0.32 0.90 2.22 1.20 0.00 0.00 173.24 177.50 1jnj n PHE 56 N 3.83 0.54 -1.34 3.44 -1.74 -1.26 -3.25 117.46 117.69 1jnj n PHE 56 Ca 0.04 -0.20 -0.12 0.00 -0.56 0.00 0.00 57.45 56.61 1jnj n PHE 56 Cb 0.37 -0.18 -0.05 0.00 1.52 0.00 0.00 39.48 41.14 1jnj n PHE 56 CO 0.00 0.00 0.00 0.45 -0.56 0.00 0.00 176.76 176.65 1jnj n SER 57 N 0.17 -3.56 -1.92 5.98 2.88 -1.26 -3.01 113.62 112.89 1jnj n SER 57 Ca 0.08 0.31 -0.03 0.00 -1.33 0.00 0.00 58.87 57.89 1jnj n SER 57 Cb 0.46 -3.24 -0.01 0.00 -0.75 0.00 0.00 64.21 60.68 1jnj n SER 57 CO 0.00 0.00 0.00 1.17 -1.23 0.00 0.00 175.04 174.98 1jnj n LYS 58 N -1.71 -0.98 0.00 -1.46 4.81 -1.26 -4.83 118.16 112.73 1jnj n LYS 58 Ca -0.12 0.01 0.00 0.00 -0.87 0.00 0.00 58.31 57.33 1jnj n LYS 58 Cb 0.43 -0.39 0.00 0.00 0.02 0.00 0.00 35.03 35.10 1jnj n LYS 58 CO 0.00 0.00 0.00 -0.25 1.17 0.00 0.00 177.40 178.32 1jnj n ASP 59 N 0.44 0.00 -3.11 3.14 8.00 -1.16 -5.04 116.55 118.81 1jnj n ASP 59 Ca 0.00 0.00 -0.17 0.00 0.71 0.00 0.00 54.79 55.34 1jnj n ASP 59 Cb 0.04 0.00 -0.01 0.00 -0.02 0.00 0.00 41.12 41.13 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 0.00 -0.41 -3.46 1.24 7.02 -1.26 -5.10 117.44 115.48 1jnj n TRP 60 Ca 0.00 -3.50 0.00 0.00 -1.02 0.00 0.00 57.50 52.98 1jnj n TRP 60 Cb 0.00 -0.04 0.00 0.00 -2.42 0.00 0.00 31.31 28.85 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 0.35 0.00 -3.53 -0.99 2.88 -1.26 -5.04 113.62 106.04 1jnj n SER 61 Ca 0.21 -0.83 -0.00 0.00 -1.33 0.00 0.00 58.87 56.92 1jnj n SER 61 Cb 0.66 0.00 -0.05 0.00 -0.75 0.00 0.00 64.21 64.07 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 -4.11 -0.64 0.27 0.66 5.36 -0.55 -4.78 117.98 114.19 1jnj s PHE 62 Ca 0.00 1.17 -0.21 0.00 -0.96 0.00 0.00 56.93 56.94 1jnj s PHE 62 Cb 0.00 0.38 0.05 0.00 -0.34 0.00 0.00 43.02 43.11 1jnj s PHE 62 CO 0.00 -0.31 0.84 1.52 -1.46 0.00 0.00 175.22 175.80 1jnj s TYR 63 N 1.92 -0.05 -0.14 10.12 -0.85 -1.20 -3.65 117.35 123.50 1jnj s TYR 63 Ca -0.06 -0.43 -0.30 0.00 -0.52 0.00 0.00 57.07 55.76 1jnj s TYR 63 Cb -0.05 0.73 0.12 0.00 0.38 0.00 0.00 41.96 43.14 1jnj s TYR 63 CO -0.16 -1.20 0.93 -0.48 -1.52 0.00 0.00 175.55 173.12 1jnj s LEU 64 N -3.03 -0.43 -0.11 -3.49 2.34 -1.18 -1.19 118.68 111.58 1jnj s LEU 64 Ca 0.14 0.47 -0.05 0.00 0.06 0.00 0.00 54.13 54.76 1jnj s LEU 64 Cb -0.04 2.00 -0.04 0.00 -0.56 0.00 0.00 46.19 47.55 1jnj s LEU 64 CO 0.07 -0.39 0.08 -0.22 -1.06 0.00 0.00 176.35 174.82 1jnj s LEU 65 N -1.10 4.02 -0.34 1.48 0.20 -1.26 -3.26 118.68 118.41 1jnj s LEU 65 Ca -0.04 0.30 -0.01 0.00 0.69 0.00 0.00 54.13 55.08 1jnj s LEU 65 Cb -0.00 -1.96 0.13 0.00 -0.43 0.00 0.00 46.19 43.92 1jnj s LEU 65 CO 0.03 0.37 0.18 -0.31 -0.29 0.00 0.00 176.35 176.34 1jnj s TYR 66 N -0.84 0.83 0.21 5.38 1.51 -0.31 -1.38 117.35 122.76 1jnj s TYR 66 Ca 0.13 -1.52 0.10 0.00 -1.01 0.00 0.00 57.07 54.77 1jnj s TYR 66 Cb -0.12 -1.08 -0.04 0.00 -0.11 0.00 0.00 41.96 40.61 1jnj s TYR 66 CO 0.03 -0.83 -0.10 1.52 -1.11 0.00 0.00 175.55 175.06 1jnj s TYR 67 N 1.31 2.58 0.05 2.71 -0.85 -0.21 -2.41 117.35 120.53 1jnj s TYR 67 Ca 0.15 -0.25 -0.05 0.00 -0.52 0.00 0.00 57.07 56.40 1jnj s TYR 67 Cb -0.21 -1.21 -0.02 0.00 0.38 0.00 0.00 41.96 40.90 1jnj s TYR 67 CO -0.11 0.56 0.08 -0.08 -1.52 0.00 0.00 175.55 174.48 1jnj s THR 68 N -1.95 0.15 -1.21 -3.49 -1.32 -0.46 -1.07 115.64 106.28 1jnj s THR 68 Ca 0.27 -1.22 -0.11 0.00 -1.21 0.00 0.00 61.69 59.42 1jnj s THR 68 Cb -0.08 -1.04 0.20 0.00 -1.51 0.00 0.00 72.50 70.07 1jnj s THR 68 CO 0.16 -0.67 1.57 -1.84 -2.21 0.00 0.00 174.62 171.62 1jnj n GLU 69 N 0.57 3.60 -2.64 7.08 -0.00 -1.26 -1.06 120.64 126.93 1jnj n GLU 69 Ca -0.18 -3.88 -0.38 0.00 -0.00 0.00 0.00 57.16 52.73 1jnj n GLU 69 Cb 0.59 -2.89 -0.05 0.00 -0.00 0.00 0.00 31.44 29.09 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 0.36 3.59 -0.29 -1.84 -0.71 -1.24 -4.52 117.98 113.33 1jnj s PHE 70 Ca 0.39 1.75 0.02 0.00 -1.04 0.00 0.00 56.93 58.05 1jnj s PHE 70 Cb 0.02 -3.07 0.08 0.00 -1.21 0.00 0.00 43.02 38.84 1jnj s PHE 70 CO 0.01 -0.16 -0.01 0.99 -1.34 0.00 0.00 175.22 174.71 1jnj s THR 71 N -1.47 1.82 -1.20 -4.49 2.01 -1.26 -0.60 115.64 110.45 1jnj s THR 71 Ca 0.50 -1.72 -0.19 0.00 0.31 0.00 0.00 61.69 60.60 1jnj s THR 71 Cb -0.23 -2.18 0.08 0.00 0.01 0.00 0.00 72.50 70.18 1jnj s THR 71 CO 0.30 -0.34 1.59 -2.16 -0.69 0.00 0.00 174.62 173.32 1jnj s PRO 72 N 1.20 3.89 -0.09 4.92 0.04 -1.26 -4.87 135.00 138.83 1jnj s PRO 72 Ca 0.02 -1.87 -0.30 0.00 0.04 0.00 0.00 61.00 58.88 1jnj s PRO 72 Cb -0.19 -5.39 -0.04 0.00 0.04 0.00 0.00 34.50 28.92 1jnj s PRO 72 CO -0.09 -2.15 1.41 0.95 0.04 0.00 0.00 177.00 177.16 1jnj s THR 73 N 3.91 3.94 0.00 1.26 -4.23 -1.26 -4.04 115.64 115.22 1jnj s THR 73 Ca 0.49 1.19 0.00 0.00 -1.18 0.00 0.00 61.69 62.19 1jnj s THR 73 Cb 0.02 -3.77 0.00 0.00 1.34 0.00 0.00 72.50 70.09 1jnj s THR 73 CO 0.02 -0.08 0.00 -0.62 -0.54 0.00 0.00 174.62 173.40 1jnj n GLU 74 N 6.41 0.00 -0.60 3.99 1.02 -1.26 -1.58 120.64 128.63 1jnj n GLU 74 Ca 0.15 0.00 0.06 0.00 -0.02 0.00 0.00 57.16 57.35 1jnj n GLU 74 Cb 0.44 0.00 0.19 0.00 -0.02 0.00 0.00 31.44 32.05 1jnj n GLU 74 CO 0.00 0.00 0.00 0.36 1.18 0.00 0.00 177.13 178.67 1jnj n LYS 75 N 0.00 1.46 -1.97 3.49 2.85 -1.26 -5.03 118.16 117.69 1jnj n LYS 75 Ca 0.00 -3.15 -0.41 0.00 -1.05 0.00 0.00 58.31 53.70 1jnj n LYS 75 Cb 0.00 -1.51 -0.02 0.00 -0.65 0.00 0.00 35.03 32.85 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 -3.12 6.60 -0.41 -5.58 1.01 -0.62 -5.00 116.67 109.56 1jnj s ASP 76 Ca 0.37 2.77 0.01 0.00 0.71 0.00 0.00 52.55 56.41 1jnj s ASP 76 Cb 0.36 -2.64 0.11 0.00 1.01 0.00 0.00 42.92 41.76 1jnj s ASP 76 CO -0.06 -0.71 0.16 -0.70 0.21 0.00 0.00 175.17 174.06 1jnj s GLU 77 N -1.04 1.80 0.13 8.23 2.12 -1.26 -4.84 118.70 123.85 1jnj s GLU 77 Ca 0.56 -1.99 -0.30 0.00 0.36 0.00 0.00 54.97 53.60 1jnj s GLU 77 Cb -0.43 -3.40 -0.07 0.00 0.26 0.00 0.00 34.13 30.50 1jnj s GLU 77 CO 0.50 -1.02 1.14 0.71 -0.54 0.00 0.00 175.26 176.05 1jnj s TYR 78 N 0.78 3.52 0.29 5.30 1.51 -1.26 -3.51 117.35 123.97 1jnj s TYR 78 Ca 0.11 1.48 0.03 0.00 -1.01 0.00 0.00 57.07 57.68 1jnj s TYR 78 Cb -0.21 -3.34 -0.04 0.00 -0.11 0.00 0.00 41.96 38.26 1jnj s TYR 78 CO -0.05 -0.90 0.15 0.00 -1.11 0.00 0.00 175.55 173.64 1jnj s ALA 79 N 0.26 1.86 -0.05 3.71 0.00 -0.46 -3.51 121.76 123.57 1jnj s ALA 79 Ca 0.53 -1.78 -0.02 0.00 0.00 0.00 0.00 51.96 50.70 1jnj s ALA 79 Cb -0.30 1.18 0.03 0.00 0.00 0.00 0.00 23.12 24.03 1jnj s ALA 79 CO 0.33 -0.52 0.04 0.00 0.00 0.00 0.00 175.76 175.61 1jnj s ARG 81 N 2.05 4.22 -0.10 0.00 3.52 -0.20 -1.21 118.95 127.23 1jnj s ARG 81 Ca 0.04 2.42 -0.01 0.00 -0.13 0.00 0.00 55.73 58.05 1jnj s ARG 81 Cb -0.12 -3.02 0.03 0.00 -1.56 0.00 0.00 34.95 30.28 1jnj s ARG 81 CO -0.04 -0.40 -0.04 0.08 -0.81 0.00 0.00 175.30 174.09 1jnj s VAL 82 N -1.02 0.76 -0.47 7.11 1.01 0.11 -4.20 120.40 123.70 1jnj s VAL 82 Ca 0.52 -0.13 0.06 0.00 0.00 0.00 0.00 61.98 62.43 1jnj s VAL 82 Cb -0.44 -0.84 0.21 0.00 0.00 0.00 0.00 36.38 35.31 1jnj s VAL 82 CO 0.57 0.31 0.64 -3.20 0.00 0.00 0.00 175.10 173.43 1jnj n ASN 83 N 5.03 -2.03 -4.81 3.32 5.15 -0.93 -0.72 115.26 120.27 1jnj n ASN 83 Ca -0.10 -2.84 -0.30 0.00 -0.60 0.00 0.00 54.58 50.73 1jnj n ASN 83 Cb 0.50 0.83 0.07 0.00 -0.53 0.00 0.00 39.78 40.65 1jnj n ASN 83 CO 0.00 0.00 0.00 -2.28 1.40 0.00 0.00 177.26 176.38 1jnj s HIS 84 N 0.31 2.98 0.45 1.20 5.65 -1.26 -2.12 115.29 122.49 1jnj s HIS 84 Ca 0.32 1.29 0.19 0.00 0.25 0.00 0.00 55.06 57.11 1jnj s HIS 84 Cb 0.09 -2.99 1.15 0.00 -1.18 0.00 0.00 32.58 29.64 1jnj s HIS 84 CO -0.14 -1.49 1.92 -0.24 -0.65 0.00 0.00 174.74 174.13 1jnj h VAL 85 N -0.89 0.74 -0.92 0.89 3.04 -1.55 -0.62 116.25 116.94 1jnj h VAL 85 Ca -0.45 -0.11 -0.01 0.00 -1.01 0.00 0.00 66.70 65.12 1jnj h VAL 85 Cb 1.24 0.40 -0.04 0.00 -2.01 0.00 0.00 31.29 30.87 1jnj h VAL 85 CO 0.58 0.06 0.53 0.71 -1.01 0.00 0.00 177.57 178.44 1jnj h THR 86 N 0.32 1.26 -2.54 3.17 1.35 -1.91 -3.39 112.91 111.16 1jnj h THR 86 Ca 0.38 -0.59 -0.55 0.00 -0.55 0.00 0.00 66.41 65.10 1jnj h THR 86 Cb 1.01 -0.02 -0.04 0.00 -1.73 0.00 0.00 68.15 67.37 1jnj h THR 86 CO -0.10 0.28 1.25 -0.76 -0.25 0.00 0.00 175.52 175.94 1jnj s LEU 87 N -9.95 3.43 0.15 3.87 1.02 -0.24 -4.85 118.68 112.11 1jnj s LEU 87 Ca -0.13 0.80 0.19 0.00 0.02 0.00 0.00 54.13 55.01 1jnj s LEU 87 Cb 0.17 -3.14 0.81 0.00 0.02 0.00 0.00 46.19 44.06 1jnj s LEU 87 CO 0.82 -1.89 1.59 -1.20 0.02 0.00 0.00 176.35 175.69 1jnj n SER 88 N 10.83 0.37 -3.82 2.29 7.64 -1.26 -4.65 113.62 125.02 1jnj n SER 88 Ca 0.20 0.60 -0.13 0.00 1.01 0.00 0.00 58.87 60.55 1jnj n SER 88 Cb 0.49 -0.67 -0.14 0.00 -1.01 0.00 0.00 64.21 62.87 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 -3.19 0.04 -0.33 1.43 -0.21 -1.26 -5.12 119.66 111.02 1jnj s GLN 89 Ca 0.05 0.15 -0.29 0.00 0.02 0.00 0.00 55.36 55.29 1jnj s GLN 89 Cb 0.09 -0.08 -0.01 0.00 1.00 0.00 0.00 33.01 34.02 1jnj s GLN 89 CO 0.32 -0.07 1.55 -1.25 -2.12 0.00 0.00 175.29 173.72 1jnj s PRO 90 N 0.48 3.61 -0.51 2.91 0.04 -1.26 -4.89 135.00 135.38 1jnj s PRO 90 Ca -0.04 1.28 -0.27 0.00 0.04 0.00 0.00 61.00 62.02 1jnj s PRO 90 Cb -0.05 -4.06 0.03 0.00 0.04 0.00 0.00 34.50 30.46 1jnj s PRO 90 CO -0.02 -1.52 1.04 0.15 0.04 0.00 0.00 177.00 176.69 1jnj s LYS 91 N 4.97 3.54 -1.35 4.56 -0.14 0.11 -4.83 119.74 126.59 1jnj s LYS 91 Ca 0.68 0.20 -0.15 0.00 -1.36 0.00 0.00 55.97 55.34 1jnj s LYS 91 Cb -0.19 -3.96 0.09 0.00 -1.68 0.00 0.00 37.83 32.08 1jnj s LYS 91 CO 0.31 -1.41 1.92 -0.89 -0.76 0.00 0.00 175.35 174.52 1jnj n ILE 92 N 6.54 3.85 -1.92 2.17 2.08 -1.26 -0.71 119.36 130.11 1jnj n ILE 92 Ca 0.07 -3.79 -0.43 0.00 0.56 0.00 0.00 62.75 59.17 1jnj n ILE 92 Cb 0.49 -2.47 -0.03 0.00 -0.75 0.00 0.00 39.64 36.88 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 2.89 3.40 0.46 1.39 1.01 -0.35 -4.68 120.40 124.52 1jnj s VAL 93 Ca 0.48 0.43 -0.24 0.00 0.00 0.00 0.00 61.98 62.65 1jnj s VAL 93 Cb 0.08 -3.47 -0.07 0.00 0.00 0.00 0.00 36.38 32.92 1jnj s VAL 93 CO -0.01 -0.25 1.25 -1.59 0.00 0.00 0.00 175.10 174.51 1jnj s LYS 94 N 5.40 3.69 0.00 2.72 -2.85 -1.26 -1.37 119.74 126.07 1jnj s LYS 94 Ca 0.83 2.00 0.00 0.00 -1.00 0.00 0.00 55.97 57.80 1jnj s LYS 94 Cb -0.27 -2.50 0.00 0.00 -2.06 0.00 0.00 37.83 33.00 1jnj s LYS 94 CO 0.33 -0.67 0.16 1.87 0.10 0.00 0.00 175.35 177.15 1jnj n TRP 95 N -0.39 0.00 0.00 1.78 -0.00 -1.23 -4.87 117.44 112.73 1jnj n TRP 95 Ca 0.07 0.00 0.00 0.00 -0.00 0.00 0.00 57.50 57.57 1jnj n TRP 95 Cb 0.46 0.00 0.00 0.00 -0.00 0.00 0.00 31.31 31.77 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 -0.19 0.00 -3.27 5.87 2.03 -1.26 -4.88 116.55 114.84 1jnj n ASP 96 Ca 0.00 0.00 -0.19 0.00 0.52 0.00 0.00 54.79 55.12 1jnj n ASP 96 Cb 0.00 0.00 -0.07 0.00 -0.72 0.00 0.00 41.12 40.33 1jnj n ASP 96 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1jnj s ARG 97 N -2.00 0.80 0.30 -0.67 3.03 -1.26 -4.99 118.95 114.17 1jnj s ARG 97 Ca 0.00 -1.37 0.03 0.00 2.03 0.00 0.00 55.73 56.42 1jnj s ARG 97 Cb 0.00 -0.89 0.77 0.00 -1.03 0.00 0.00 34.95 33.81 1jnj s ARG 97 CO 0.00 -1.29 1.61 0.22 -1.13 0.00 0.00 175.30 174.71 1jnj h ASP 98 N 6.20 -0.18 0.00 -2.89 3.58 -1.98 -3.53 116.42 117.61 1jnj h ASP 98 Ca 0.13 0.24 0.00 0.00 0.42 0.00 0.00 57.03 57.82 1jnj h ASP 98 Cb 1.01 0.36 0.00 0.00 1.72 0.00 0.00 39.33 42.42 1jnj h ASP 98 CO 0.23 -0.27 0.00 1.15 -2.88 0.00 0.00 179.24 177.47