#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 2.15 -0.55 2.02 -0.00 -1.26 -4.90 121.20 118.67 1jnj s ILE 1 Ca 0.00 0.05 -0.27 0.00 -0.00 0.00 0.00 60.65 60.43 1jnj s ILE 1 Cb 0.00 -2.19 -0.01 0.00 -0.00 0.00 0.00 42.46 40.25 1jnj s ILE 1 CO 0.00 -0.07 1.77 -1.10 -0.00 0.00 0.00 174.94 175.54 1jnj s GLN 2 N -4.62 2.88 0.55 0.37 1.11 -1.26 -4.94 119.66 113.74 1jnj s GLN 2 Ca 0.67 0.73 -0.18 0.00 0.01 0.00 0.00 55.36 56.59 1jnj s GLN 2 Cb -0.23 -4.31 -0.06 0.00 -1.01 0.00 0.00 33.01 27.41 1jnj s GLN 2 CO 0.61 -2.43 1.08 0.50 0.01 0.00 0.00 175.29 175.06 1jnj s ARG 3 N 6.51 3.43 0.29 2.91 3.52 -1.26 -4.92 118.95 129.42 1jnj s ARG 3 Ca 0.67 1.43 -0.30 0.00 -0.13 0.00 0.00 55.73 57.39 1jnj s ARG 3 Cb -0.14 -2.03 -0.12 0.00 -1.56 0.00 0.00 34.95 31.10 1jnj s ARG 3 CO 0.24 -0.75 1.61 2.41 -0.81 0.00 0.00 175.30 177.99 1jnj n THR 4 N -1.47 0.93 -2.18 4.11 -1.04 -1.26 -4.24 114.28 109.13 1jnj n THR 4 Ca 0.10 -0.23 -0.43 0.00 -2.04 0.00 0.00 64.05 61.45 1jnj n THR 4 Cb 0.52 -1.97 -0.02 0.00 -1.82 0.00 0.00 70.33 67.04 1jnj n THR 4 CO 0.00 0.00 0.00 -2.16 -0.64 0.00 0.00 175.07 172.27 1jnj s PRO 5 N -0.36 3.49 -0.62 -2.82 0.04 -1.26 -4.04 135.00 129.42 1jnj s PRO 5 Ca 0.65 1.20 -0.27 0.00 0.04 0.00 0.00 61.00 62.62 1jnj s PRO 5 Cb -0.50 -4.10 0.03 0.00 0.04 0.00 0.00 34.50 29.98 1jnj s PRO 5 CO 0.47 -1.67 1.16 0.21 0.04 0.00 0.00 177.00 177.22 1jnj s LYS 6 N 5.23 3.37 0.30 4.56 2.20 0.11 -4.90 119.74 130.60 1jnj s LYS 6 Ca 0.70 -0.03 -0.21 0.00 -0.36 0.00 0.00 55.97 56.07 1jnj s LYS 6 Cb -0.18 -4.08 -0.09 0.00 -1.51 0.00 0.00 37.83 31.97 1jnj s LYS 6 CO 0.33 -1.79 0.82 0.96 -0.36 0.00 0.00 175.35 175.32 1jnj s ILE 7 N 4.96 4.45 -0.31 5.43 -5.25 -1.26 -1.24 121.20 127.97 1jnj s ILE 7 Ca 0.38 1.43 -0.01 0.00 -0.99 0.00 0.00 60.65 61.46 1jnj s ILE 7 Cb -0.09 -3.84 0.13 0.00 2.95 0.00 0.00 42.46 41.61 1jnj s ILE 7 CO 0.21 0.06 0.24 0.00 -1.79 0.00 0.00 174.94 173.66 1jnj s GLN 8 N -2.30 0.36 -0.75 0.37 0.00 0.17 -4.99 119.66 112.52 1jnj s GLN 8 Ca 0.49 -0.54 -0.18 0.00 -0.00 0.00 0.00 55.36 55.13 1jnj s GLN 8 Cb -0.15 -0.91 0.13 0.00 0.00 0.00 0.00 33.01 32.08 1jnj s GLN 8 CO 0.20 -1.08 0.88 0.08 0.00 0.00 0.00 175.29 175.38 1jnj s VAL 9 N 1.96 4.88 0.18 3.63 1.01 -1.26 -2.53 120.40 128.27 1jnj s VAL 9 Ca 0.12 -1.39 0.08 0.00 0.00 0.00 0.00 61.98 60.79 1jnj s VAL 9 Cb -0.16 -4.60 -0.04 0.00 0.00 0.00 0.00 36.38 31.58 1jnj s VAL 9 CO -0.25 -1.27 -0.06 -0.72 0.00 0.00 0.00 175.10 172.80 1jnj s TYR 10 N 2.37 2.72 -0.13 5.22 -0.85 -0.78 -4.68 117.35 121.22 1jnj s TYR 10 Ca 0.21 -0.19 -0.05 0.00 -0.52 0.00 0.00 57.07 56.52 1jnj s TYR 10 Cb -0.14 -1.32 -0.04 0.00 0.38 0.00 0.00 41.96 40.84 1jnj s TYR 10 CO -0.01 0.52 0.06 -1.54 -1.52 0.00 0.00 175.55 173.05 1jnj s SER 11 N -2.89 5.67 -0.12 -0.18 1.04 -1.26 -1.58 113.70 114.37 1jnj s SER 11 Ca 0.26 0.20 -0.08 0.00 0.48 0.00 0.00 55.95 56.81 1jnj s SER 11 Cb -0.09 -1.81 -0.06 0.00 0.10 0.00 0.00 66.02 64.16 1jnj s SER 11 CO 0.17 0.31 0.12 0.03 0.98 0.00 0.00 173.24 174.84 1jnj h ARG 12 N 5.70 0.00 -7.28 4.02 3.08 -1.91 -3.48 114.38 114.51 1jnj h ARG 12 Ca -0.46 0.00 -0.50 0.00 0.07 0.00 0.00 59.98 59.09 1jnj h ARG 12 Cb 1.19 0.00 0.07 0.00 0.08 0.00 0.00 29.97 31.31 1jnj h ARG 12 CO 0.61 0.23 0.38 -1.01 -1.07 0.00 0.00 179.97 179.12 1jnj s HIS 13 N -1.83 3.25 -0.10 3.04 3.76 -1.26 -5.02 115.29 117.14 1jnj s HIS 13 Ca -0.07 1.42 -0.30 0.00 -0.15 0.00 0.00 55.06 55.96 1jnj s HIS 13 Cb 0.00 -2.86 -0.03 0.00 1.11 0.00 0.00 32.58 30.80 1jnj s HIS 13 CO 0.19 -0.94 1.26 -1.25 -0.85 0.00 0.00 174.74 173.15 1jnj s PRO 14 N -4.68 4.29 0.35 8.40 0.04 -1.26 -4.90 135.00 137.25 1jnj s PRO 14 Ca 0.59 1.71 -0.28 0.00 0.04 0.00 0.00 61.00 63.06 1jnj s PRO 14 Cb -0.13 -3.66 -0.10 0.00 0.04 0.00 0.00 34.50 30.64 1jnj s PRO 14 CO 0.46 -0.58 1.34 0.00 0.04 0.00 0.00 177.00 178.26 1jnj s ALA 15 N 2.84 3.48 -0.15 8.56 0.00 -1.26 -5.02 121.76 130.21 1jnj s ALA 15 Ca 0.57 1.32 -0.21 0.00 0.00 0.00 0.00 51.96 53.64 1jnj s ALA 15 Cb -0.24 -3.51 0.05 0.00 0.00 0.00 0.00 23.12 19.42 1jnj s ALA 15 CO 0.19 -0.75 0.54 -2.00 0.00 0.00 0.00 175.76 173.74 1jnj s GLU 16 N -1.92 0.72 -0.23 0.00 2.12 -1.26 -5.13 118.70 113.01 1jnj s GLU 16 Ca 0.51 0.52 -0.28 0.00 0.36 0.00 0.00 54.97 56.07 1jnj s GLU 16 Cb -0.41 0.35 -0.04 0.00 0.26 0.00 0.00 34.13 34.29 1jnj s GLU 16 CO 0.54 -0.14 1.98 1.21 -0.54 0.00 0.00 175.26 178.31 1jnj s ASN 17 N -0.24 5.82 -0.57 -1.70 2.47 -1.26 -2.94 114.94 116.52 1jnj s ASN 17 Ca -0.04 1.75 -0.02 0.00 0.42 0.00 0.00 52.86 54.97 1jnj s ASN 17 Cb -0.03 -2.52 0.00 0.00 -1.45 0.00 0.00 41.25 37.25 1jnj s ASN 17 CO 0.03 -1.69 0.48 0.61 -3.72 0.00 0.00 177.10 172.81 1jnj n GLY 18 N 5.38 0.16 2.75 1.21 0.00 -1.11 -4.95 105.19 108.64 1jnj n GLY 18 Ca 0.25 -0.24 -0.18 0.00 0.00 0.00 0.00 46.02 45.86 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 -5.01 0.30 0.22 1.61 2.47 -1.15 -5.04 119.74 113.13 1jnj s LYS 19 Ca 0.11 -0.08 -0.32 0.00 -1.56 0.00 0.00 55.97 54.12 1jnj s LYS 19 Cb -0.05 -0.76 -0.13 0.00 -1.46 0.00 0.00 37.83 35.43 1jnj s LYS 19 CO 0.33 -0.95 1.51 0.45 0.16 0.00 0.00 175.35 176.85 1jnj n SER 20 N 5.31 3.13 0.00 1.43 2.88 -1.26 -4.59 113.62 120.52 1jnj n SER 20 Ca -0.03 1.12 0.00 0.00 -1.33 0.00 0.00 58.87 58.63 1jnj n SER 20 Cb 0.47 -1.47 0.00 0.00 -0.75 0.00 0.00 64.21 62.46 1jnj n SER 20 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 1jnj n ASN 21 N 2.64 0.00 -3.47 -3.46 3.02 0.36 -4.99 115.26 109.36 1jnj n ASN 21 Ca 0.13 0.00 -0.02 0.00 -0.03 0.00 0.00 54.58 54.66 1jnj n ASN 21 Cb 0.32 0.00 -0.05 0.00 -0.61 0.00 0.00 39.78 39.44 1jnj n ASN 21 CO 0.00 0.00 0.00 0.12 -2.62 0.00 0.00 177.26 174.76 1jnj s PHE 22 N 2.98 -1.26 0.01 3.10 2.19 -1.26 -4.01 117.98 119.73 1jnj s PHE 22 Ca 0.00 1.84 -0.19 0.00 0.33 0.00 0.00 56.93 58.91 1jnj s PHE 22 Cb 0.00 0.56 -0.06 0.00 -1.31 0.00 0.00 43.02 42.21 1jnj s PHE 22 CO 0.00 -0.70 0.55 -1.17 1.83 0.00 0.00 175.22 175.73 1jnj s LEU 23 N 2.79 4.45 -0.34 6.12 2.96 -0.20 -2.64 118.68 131.82 1jnj s LEU 23 Ca 0.05 1.13 -0.01 0.00 -0.22 0.00 0.00 54.13 55.08 1jnj s LEU 23 Cb -0.13 -2.84 0.12 0.00 0.50 0.00 0.00 46.19 43.83 1jnj s LEU 23 CO -0.18 0.18 0.16 0.20 -1.32 0.00 0.00 176.35 175.39 1jnj s ASN 24 N -0.52 3.57 -1.33 3.68 0.01 -0.62 -1.86 114.94 117.87 1jnj s ASN 24 Ca 0.29 -1.84 -0.10 0.00 -0.71 0.00 0.00 52.86 50.50 1jnj s ASN 24 Cb -0.18 -0.63 0.13 0.00 0.41 0.00 0.00 41.25 40.98 1jnj s ASN 24 CO 0.16 -0.37 2.03 0.00 -1.51 0.00 0.00 177.10 177.41 1jnj s TYR 26 N 0.70 3.30 0.03 0.00 5.04 -1.05 -4.11 117.35 121.27 1jnj s TYR 26 Ca 0.43 1.21 0.03 0.00 -2.44 0.00 0.00 57.07 56.31 1jnj s TYR 26 Cb 0.12 -3.57 -0.02 0.00 0.35 0.00 0.00 41.96 38.84 1jnj s TYR 26 CO -0.02 -1.80 -0.10 0.08 -1.34 0.00 0.00 175.55 172.37 1jnj s VAL 27 N 0.36 0.78 0.36 3.14 1.01 -1.19 -0.65 120.40 124.21 1jnj s VAL 27 Ca 0.58 -0.89 -0.10 0.00 0.00 0.00 0.00 61.98 61.57 1jnj s VAL 27 Cb -0.35 -0.74 0.04 0.00 0.00 0.00 0.00 36.38 35.33 1jnj s VAL 27 CO 0.36 -0.12 0.66 -1.54 0.00 0.00 0.00 175.10 174.46 1jnj n SER 28 N 1.92 -1.91 0.00 3.32 3.41 -0.38 -3.10 113.62 116.89 1jnj n SER 28 Ca -0.19 -2.62 0.00 0.00 -0.26 0.00 0.00 58.87 55.80 1jnj n SER 28 Cb 0.55 3.26 0.00 0.00 -0.26 0.00 0.00 64.21 67.76 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 -0.53 3.05 3.93 5.00 0.00 -1.21 -0.71 105.19 114.73 1jnj n GLY 29 Ca -0.05 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.68 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 -1.62 2.28 -0.20 1.61 -0.12 -1.22 -4.67 117.98 114.05 1jnj s PHE 30 Ca 0.00 0.42 -0.30 0.00 -0.05 0.00 0.00 56.93 57.00 1jnj s PHE 30 Cb 0.00 -3.63 0.14 0.00 -0.63 0.00 0.00 43.02 38.90 1jnj s PHE 30 CO 0.00 -2.04 1.10 -3.38 -0.05 0.00 0.00 175.22 170.85 1jnj s HIS 31 N -3.59 -0.28 0.00 3.49 -3.43 -1.26 -1.51 115.29 108.70 1jnj s HIS 31 Ca 0.67 0.48 0.00 0.00 -0.80 0.00 0.00 55.06 55.41 1jnj s HIS 31 Cb -0.08 0.46 0.00 0.00 -1.43 0.00 0.00 32.58 31.54 1jnj s HIS 31 CO 0.49 -0.26 0.00 -0.35 -2.00 0.00 0.00 174.74 172.63 1jnj n PRO 32 N 0.69 3.39 0.21 -0.38 -0.04 -1.26 -4.12 135.00 133.48 1jnj n PRO 32 Ca -0.08 0.00 0.13 0.00 -0.04 0.00 0.00 63.50 63.51 1jnj n PRO 32 Cb 0.58 0.00 0.24 0.00 -0.04 0.00 0.00 33.50 34.28 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 -0.95 3.54 4.64 -1.99 -3.44 113.55 115.35 1jnj h SER 33 Ca 0.00 0.00 -0.64 0.00 -0.47 0.00 0.00 61.79 60.68 1jnj h SER 33 Cb 0.00 0.00 -0.09 0.00 -0.31 0.00 0.00 62.40 62.00 1jnj h SER 33 CO 0.00 0.00 1.90 -0.62 -0.87 0.00 0.00 176.83 177.24 1jnj s ASP 34 N -5.92 6.66 0.07 4.97 2.15 -1.26 -4.92 116.67 118.41 1jnj s ASP 34 Ca 0.07 -2.03 0.05 0.00 0.43 0.00 0.00 52.55 51.07 1jnj s ASP 34 Cb 0.06 -2.58 -0.03 0.00 -0.30 0.00 0.00 42.92 40.08 1jnj s ASP 34 CO 0.65 -1.35 -0.14 -0.51 -0.17 0.00 0.00 175.17 173.65 1jnj s ILE 35 N 4.70 1.07 -0.14 4.11 2.07 -1.26 -0.71 121.20 131.04 1jnj s ILE 35 Ca 0.51 -1.28 0.02 0.00 -1.41 0.00 0.00 60.65 58.49 1jnj s ILE 35 Cb 0.02 -1.04 0.02 0.00 0.13 0.00 0.00 42.46 41.59 1jnj s ILE 35 CO 0.01 -0.23 -0.18 -1.61 -1.91 0.00 0.00 174.94 171.02 1jnj s GLU 36 N -1.70 2.67 -0.39 3.50 2.02 -0.38 -4.97 118.70 119.44 1jnj s GLU 36 Ca -0.02 -0.72 0.08 0.00 0.02 0.00 0.00 54.97 54.32 1jnj s GLU 36 Cb -0.10 -2.26 0.24 0.00 0.10 0.00 0.00 34.13 32.12 1jnj s GLU 36 CO 0.02 -0.11 0.50 0.28 0.02 0.00 0.00 175.26 175.97 1jnj n VAL 37 N 4.34 -0.75 -2.85 2.63 0.31 -1.26 -2.11 118.33 118.65 1jnj n VAL 37 Ca -0.19 -3.95 -0.40 0.00 -0.01 0.00 0.00 64.34 59.78 1jnj n VAL 37 Cb 0.51 -1.93 -0.05 0.00 -0.91 0.00 0.00 33.84 31.47 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 -1.05 7.36 -0.04 4.52 1.01 -1.26 -4.83 116.67 122.38 1jnj s ASP 38 Ca 0.35 1.62 -0.22 0.00 0.71 0.00 0.00 52.55 55.01 1jnj s ASP 38 Cb 0.16 -2.53 -0.04 0.00 1.01 0.00 0.00 42.92 41.51 1jnj s ASP 38 CO -0.12 -0.03 0.65 -0.76 0.21 0.00 0.00 175.17 175.13 1jnj s LEU 39 N -0.02 4.36 -0.15 1.23 1.02 -1.26 -1.26 118.68 122.60 1jnj s LEU 39 Ca 0.43 1.17 -0.04 0.00 0.02 0.00 0.00 54.13 55.71 1jnj s LEU 39 Cb -0.22 -3.01 0.07 0.00 0.02 0.00 0.00 46.19 43.05 1jnj s LEU 39 CO 0.26 -0.03 0.19 -0.22 0.02 0.00 0.00 176.35 176.58 1jnj s LEU 40 N 0.41 -0.08 0.00 1.79 1.98 -0.27 -1.59 118.68 120.91 1jnj s LEU 40 Ca 0.35 0.04 0.00 0.00 -2.89 0.00 0.00 54.13 51.62 1jnj s LEU 40 Cb -0.18 0.32 0.00 0.00 0.66 0.00 0.00 46.19 47.00 1jnj s LEU 40 CO 0.18 -0.29 0.00 0.29 -1.89 0.00 0.00 176.35 174.64 1jnj n LYS 41 N 5.32 0.85 -0.24 1.98 5.02 -0.49 -1.49 118.16 129.10 1jnj n LYS 41 Ca -0.05 0.00 -0.00 0.00 -2.02 0.00 0.00 58.31 56.23 1jnj n LYS 41 Cb 0.50 0.00 0.21 0.00 -0.02 0.00 0.00 35.03 35.72 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 0.92 0.00 4.39 7.08 -1.97 -3.41 115.58 122.59 1jnj h ASN 42 Ca 0.00 -0.04 -0.03 0.00 -3.08 0.00 0.00 56.30 53.15 1jnj h ASN 42 Cb 0.00 -0.23 -0.03 0.00 -2.08 0.00 0.00 38.32 35.98 1jnj h ASN 42 CO 0.00 0.69 0.04 0.61 -2.08 0.00 0.00 177.43 176.68 1jnj n GLY 43 N -1.34 -0.71 2.78 9.14 0.00 -1.26 -5.13 105.19 108.67 1jnj n GLY 43 Ca 0.08 -0.02 -0.23 0.00 0.00 0.00 0.00 46.02 45.85 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 0.02 0.70 -0.05 1.61 2.12 -1.26 -5.13 118.70 116.70 1jnj s GLU 44 Ca 0.01 0.06 -0.30 0.00 0.36 0.00 0.00 54.97 55.11 1jnj s GLU 44 Cb 0.05 -1.06 -0.02 0.00 0.26 0.00 0.00 34.13 33.35 1jnj s GLU 44 CO -0.01 -0.31 1.04 0.50 -0.54 0.00 0.00 175.26 175.94 1jnj s ARG 45 N 1.94 4.46 -0.75 4.30 3.52 -1.26 -1.40 118.95 129.76 1jnj s ARG 45 Ca 0.05 1.46 -0.17 0.00 -0.13 0.00 0.00 55.73 56.95 1jnj s ARG 45 Cb -0.12 -3.50 0.16 0.00 -1.56 0.00 0.00 34.95 29.92 1jnj s ARG 45 CO -0.06 -0.24 0.80 0.42 -0.81 0.00 0.00 175.30 175.41 1jnj s ILE 46 N 1.65 5.16 -0.28 4.11 1.01 -0.62 -4.93 121.20 127.29 1jnj s ILE 46 Ca 0.51 -1.76 -0.04 0.00 0.00 0.00 0.00 60.65 59.36 1jnj s ILE 46 Cb -0.21 -4.53 -0.05 0.00 0.01 0.00 0.00 42.46 37.68 1jnj s ILE 46 CO 0.22 -1.14 3.05 1.21 0.00 0.00 0.00 174.94 178.28 1jnj n GLU 47 N 5.33 2.22 -3.10 2.79 2.13 -1.26 -4.21 120.64 124.55 1jnj n GLU 47 Ca 0.06 -1.82 -0.17 0.00 0.66 0.00 0.00 57.16 55.90 1jnj n GLU 47 Cb 0.45 -2.06 -0.01 0.00 0.27 0.00 0.00 31.44 30.09 1jnj n GLU 47 CO 0.00 0.00 0.00 1.63 -0.41 0.00 0.00 177.13 178.35 1jnj n LYS 48 N 1.45 0.93 -3.86 5.31 5.02 -1.26 -5.10 118.16 120.64 1jnj n LYS 48 Ca 0.46 -3.04 -0.36 0.00 -2.02 0.00 0.00 58.31 53.35 1jnj n LYS 48 Cb 0.68 -1.50 -0.11 0.00 -0.02 0.00 0.00 35.03 34.08 1jnj n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1jnj s VAL 49 N -1.64 4.63 0.18 -0.18 1.01 -1.26 -4.63 120.40 118.51 1jnj s VAL 49 Ca 0.36 -0.08 0.05 0.00 0.00 0.00 0.00 61.98 62.31 1jnj s VAL 49 Cb 0.30 -3.13 -0.04 0.00 0.00 0.00 0.00 36.38 33.51 1jnj s VAL 49 CO -0.09 0.38 0.18 -0.70 0.00 0.00 0.00 175.10 174.87 1jnj s GLU 50 N 1.10 3.01 0.02 2.72 2.56 -0.50 -4.97 118.70 122.63 1jnj s GLU 50 Ca 0.05 -0.86 -0.01 0.00 0.00 0.00 0.00 54.97 54.14 1jnj s GLU 50 Cb -0.14 -2.69 -0.02 0.00 2.00 0.00 0.00 34.13 33.29 1jnj s GLU 50 CO 0.03 0.47 0.00 -3.38 -0.56 0.00 0.00 175.26 171.83 1jnj s HIS 51 N -1.83 0.21 -1.52 5.30 -3.43 -1.26 -0.79 115.29 111.97 1jnj s HIS 51 Ca 0.32 -0.43 -0.11 0.00 -0.80 0.00 0.00 55.06 54.04 1jnj s HIS 51 Cb -0.10 -0.16 -0.01 0.00 -1.43 0.00 0.00 32.58 30.89 1jnj s HIS 51 CO 0.25 -0.20 2.59 0.45 -2.00 0.00 0.00 174.74 175.82 1jnj n SER 52 N 1.63 6.83 0.00 7.38 2.88 -0.18 -4.95 113.62 127.21 1jnj n SER 52 Ca -0.23 -2.76 0.00 0.00 -1.33 0.00 0.00 58.87 54.55 1jnj n SER 52 Cb 0.55 -1.57 0.00 0.00 -0.75 0.00 0.00 64.21 62.45 1jnj n SER 52 CO 0.00 0.00 0.00 -0.67 -1.23 0.00 0.00 175.04 173.14 1jnj n ASP 53 N 4.24 0.00 -4.14 -3.46 2.03 -1.26 -4.34 116.55 109.61 1jnj n ASP 53 Ca 0.66 0.00 -0.32 0.00 0.52 0.00 0.00 54.79 55.64 1jnj n ASP 53 Cb 0.29 0.00 -0.16 0.00 -0.72 0.00 0.00 41.12 40.53 1jnj n ASP 53 CO 0.00 0.00 0.00 -0.22 -1.92 0.00 0.00 177.20 175.06 1jnj s LEU 54 N 0.00 2.09 -0.54 -2.67 1.98 -1.26 -4.70 118.68 113.58 1jnj s LEU 54 Ca 0.00 -0.61 0.04 0.00 -2.89 0.00 0.00 54.13 50.67 1jnj s LEU 54 Cb 0.00 -1.44 0.14 0.00 0.66 0.00 0.00 46.19 45.55 1jnj s LEU 54 CO 0.00 0.04 0.31 -0.55 -1.89 0.00 0.00 176.35 174.26 1jnj s SER 55 N 1.03 4.25 -0.02 3.68 0.15 -0.70 -4.94 113.70 117.15 1jnj s SER 55 Ca -0.02 -3.13 0.05 0.00 0.70 0.00 0.00 55.95 53.56 1jnj s SER 55 Cb -0.14 -1.52 0.19 0.00 -1.71 0.00 0.00 66.02 62.84 1jnj s SER 55 CO -0.07 -0.20 1.05 2.22 1.20 0.00 0.00 173.24 177.44 1jnj n PHE 56 N 2.93 0.36 -3.94 3.44 -1.74 -1.26 -3.05 117.46 114.20 1jnj n PHE 56 Ca 0.09 -0.15 -0.32 0.00 -0.56 0.00 0.00 57.45 56.51 1jnj n PHE 56 Cb 0.33 -0.07 -0.01 0.00 1.52 0.00 0.00 39.48 41.26 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 0.11 -3.80 -2.87 5.98 2.88 -1.26 -1.27 113.62 113.39 1jnj n SER 57 Ca 0.07 -0.80 -0.13 0.00 -1.33 0.00 0.00 58.87 56.68 1jnj n SER 57 Cb 0.27 -3.10 -0.03 0.00 -0.75 0.00 0.00 64.21 60.60 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 -4.29 -0.94 -2.67 -1.46 4.81 -1.26 -4.89 118.16 107.46 1jnj n LYS 58 Ca 0.05 0.04 -0.11 0.00 -0.87 0.00 0.00 58.31 57.42 1jnj n LYS 58 Cb 0.51 -1.43 -0.01 0.00 0.02 0.00 0.00 35.03 34.11 1jnj n LYS 58 CO 0.00 0.00 0.00 -3.47 1.17 0.00 0.00 177.40 175.10 1jnj n ASP 59 N -0.59 2.09 0.10 3.14 2.03 -0.40 -5.03 116.55 117.90 1jnj n ASP 59 Ca -0.04 -1.75 -0.02 0.00 0.52 0.00 0.00 54.79 53.50 1jnj n ASP 59 Cb 0.20 0.06 0.21 0.00 -0.72 0.00 0.00 41.12 40.87 1jnj n ASP 59 CO 0.00 0.00 0.00 -0.50 -1.92 0.00 0.00 177.20 174.78 1jnj h TRP 60 N 0.84 0.25 -2.34 -0.67 4.06 -1.90 -3.46 115.95 112.73 1jnj h TRP 60 Ca -0.14 -0.07 -0.21 0.00 2.06 0.00 0.00 58.89 60.53 1jnj h TRP 60 Cb 0.46 -0.05 0.11 0.00 -1.00 0.00 0.00 29.16 28.68 1jnj h TRP 60 CO 0.00 0.64 0.01 0.45 -3.56 0.00 0.00 178.44 175.98 1jnj n SER 61 N -3.98 -2.13 -3.64 -3.49 2.88 -1.26 -4.86 113.62 97.14 1jnj n SER 61 Ca -0.02 -0.72 -0.06 0.00 -1.33 0.00 0.00 58.87 56.74 1jnj n SER 61 Cb 0.51 -0.53 -0.07 0.00 -0.75 0.00 0.00 64.21 63.37 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 -1.90 -0.65 0.27 0.66 5.36 -0.57 -4.79 117.98 116.36 1jnj s PHE 62 Ca 0.37 1.38 -0.20 0.00 -0.96 0.00 0.00 56.93 57.52 1jnj s PHE 62 Cb -0.05 0.40 0.05 0.00 -0.34 0.00 0.00 43.02 43.08 1jnj s PHE 62 CO 0.29 -0.32 0.84 1.52 -1.46 0.00 0.00 175.22 176.09 1jnj s TYR 63 N 1.06 -0.04 -0.15 10.12 -0.85 -1.17 -3.30 117.35 123.01 1jnj s TYR 63 Ca -0.06 -0.44 -0.30 0.00 -0.52 0.00 0.00 57.07 55.75 1jnj s TYR 63 Cb -0.04 0.73 0.12 0.00 0.38 0.00 0.00 41.96 43.16 1jnj s TYR 63 CO -0.13 -1.21 0.98 -0.48 -1.52 0.00 0.00 175.55 173.19 1jnj s LEU 64 N -3.04 -0.38 -0.16 -3.49 2.34 -1.18 -1.73 118.68 111.04 1jnj s LEU 64 Ca 0.14 0.41 -0.07 0.00 0.06 0.00 0.00 54.13 54.68 1jnj s LEU 64 Cb -0.04 1.90 -0.04 0.00 -0.56 0.00 0.00 46.19 47.44 1jnj s LEU 64 CO 0.07 -0.36 0.06 -0.22 -1.06 0.00 0.00 176.35 174.85 1jnj s LEU 65 N -1.13 3.87 -0.30 1.48 0.20 -1.26 -3.16 118.68 118.37 1jnj s LEU 65 Ca -0.02 0.14 -0.01 0.00 0.69 0.00 0.00 54.13 54.94 1jnj s LEU 65 Cb -0.00 -1.96 0.09 0.00 -0.43 0.00 0.00 46.19 43.89 1jnj s LEU 65 CO 0.02 0.23 0.08 -0.31 -0.29 0.00 0.00 176.35 176.09 1jnj s TYR 66 N 0.01 1.71 0.24 5.38 1.51 -1.26 -1.01 117.35 123.93 1jnj s TYR 66 Ca 0.06 -1.68 0.12 0.00 -1.01 0.00 0.00 57.07 54.55 1jnj s TYR 66 Cb -0.12 -1.67 -0.05 0.00 -0.11 0.00 0.00 41.96 40.01 1jnj s TYR 66 CO 0.01 -0.85 -0.22 1.52 -1.11 0.00 0.00 175.55 174.90 1jnj s TYR 67 N 1.62 2.28 -0.01 2.71 -0.85 0.03 -2.55 117.35 120.58 1jnj s TYR 67 Ca 0.08 -0.35 -0.04 0.00 -0.52 0.00 0.00 57.07 56.25 1jnj s TYR 67 Cb -0.17 -1.05 -0.00 0.00 0.38 0.00 0.00 41.96 41.11 1jnj s TYR 67 CO -0.23 0.61 0.08 -0.08 -1.52 0.00 0.00 175.55 174.41 1jnj s THR 68 N -2.13 0.06 -1.44 -3.49 -1.32 -0.78 -1.41 115.64 105.14 1jnj s THR 68 Ca 0.26 -0.51 -0.13 0.00 -1.21 0.00 0.00 61.69 60.10 1jnj s THR 68 Cb -0.06 -0.28 0.06 0.00 -1.51 0.00 0.00 72.50 70.70 1jnj s THR 68 CO 0.12 -0.28 2.20 -1.84 -2.21 0.00 0.00 174.62 172.61 1jnj n GLU 69 N 2.05 3.01 -2.44 7.08 0.28 -1.26 -1.04 120.64 128.32 1jnj n GLU 69 Ca -0.19 -2.74 -0.36 0.00 -0.16 0.00 0.00 57.16 53.70 1jnj n GLU 69 Cb 0.57 -3.21 -0.03 0.00 1.43 0.00 0.00 31.44 30.20 1jnj n GLU 69 CO 0.00 0.00 0.00 -0.59 -0.16 0.00 0.00 177.13 176.38 1jnj s PHE 70 N 2.69 3.05 -0.42 -1.84 -0.71 -1.26 -4.53 117.98 114.96 1jnj s PHE 70 Ca 0.47 1.59 0.02 0.00 -1.04 0.00 0.00 56.93 57.97 1jnj s PHE 70 Cb 0.13 -3.20 0.12 0.00 -1.21 0.00 0.00 43.02 38.87 1jnj s PHE 70 CO -0.07 -0.99 0.19 0.99 -1.34 0.00 0.00 175.22 174.00 1jnj s THR 71 N -1.70 1.78 -0.81 -4.49 2.01 -1.26 -0.49 115.64 110.68 1jnj s THR 71 Ca 0.63 -2.54 -0.25 0.00 0.31 0.00 0.00 61.69 59.83 1jnj s THR 71 Cb -0.23 -2.27 -0.01 0.00 0.01 0.00 0.00 72.50 70.01 1jnj s THR 71 CO 0.28 -0.79 1.71 -2.16 -0.69 0.00 0.00 174.62 172.97 1jnj s PRO 72 N 0.47 2.88 -0.18 4.92 0.04 -1.26 -4.79 135.00 137.08 1jnj s PRO 72 Ca 0.15 -0.16 -0.27 0.00 0.04 0.00 0.00 61.00 60.76 1jnj s PRO 72 Cb -0.23 -4.76 -0.01 0.00 0.04 0.00 0.00 34.50 29.54 1jnj s PRO 72 CO -0.05 -2.75 0.90 0.95 0.04 0.00 0.00 177.00 176.09 1jnj s THR 73 N 8.06 4.82 0.00 1.26 -4.23 -1.26 -2.73 115.64 121.55 1jnj s THR 73 Ca 0.59 1.78 0.00 0.00 -1.18 0.00 0.00 61.69 62.87 1jnj s THR 73 Cb -0.07 -4.20 0.00 0.00 1.34 0.00 0.00 72.50 69.57 1jnj s THR 73 CO 0.07 -0.04 0.00 1.21 -0.54 0.00 0.00 174.62 175.32 1jnj n GLU 74 N 5.54 0.00 -0.71 3.99 2.13 -1.26 -1.33 120.64 128.99 1jnj n GLU 74 Ca 0.07 0.00 0.01 0.00 0.66 0.00 0.00 57.16 57.90 1jnj n GLU 74 Cb 0.48 0.00 0.25 0.00 0.27 0.00 0.00 31.44 32.44 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 2.81 -1.54 5.31 2.85 -1.26 -4.99 118.16 121.33 1jnj n LYS 75 Ca 0.00 -3.01 -0.47 0.00 -1.05 0.00 0.00 58.31 53.78 1jnj n LYS 75 Cb 0.00 -1.94 -0.05 0.00 -0.65 0.00 0.00 35.03 32.39 1jnj n LYS 75 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 177.40 177.10 1jnj n ASP 76 N -0.61 2.79 -3.92 -5.58 8.00 -0.44 -4.87 116.55 111.92 1jnj n ASP 76 Ca 0.31 0.43 -0.42 0.00 0.71 0.00 0.00 54.79 55.82 1jnj n ASP 76 Cb 1.08 -1.39 0.00 0.00 -0.02 0.00 0.00 41.12 40.79 1jnj n ASP 76 CO 0.00 0.00 0.00 -1.84 -0.39 0.00 0.00 177.20 174.97 1jnj n GLU 77 N 8.14 4.43 -1.97 -1.24 0.28 -1.26 -4.88 120.64 124.14 1jnj n GLU 77 Ca 0.34 -4.58 -0.39 0.00 -0.16 0.00 0.00 57.16 52.37 1jnj n GLU 77 Cb 0.32 -2.49 0.01 0.00 1.43 0.00 0.00 31.44 30.72 1jnj n GLU 77 CO 0.00 0.00 0.00 0.71 -0.16 0.00 0.00 177.13 177.68 1jnj s TYR 78 N -2.94 2.64 0.20 -1.84 1.51 -1.26 -3.78 117.35 111.89 1jnj s TYR 78 Ca 0.33 1.39 -0.07 0.00 -1.01 0.00 0.00 57.07 57.70 1jnj s TYR 78 Cb 0.07 -3.71 -0.02 0.00 -0.11 0.00 0.00 41.96 38.19 1jnj s TYR 78 CO 0.08 -2.35 0.30 0.00 -1.11 0.00 0.00 175.55 172.46 1jnj s ALA 79 N -1.30 0.32 -0.07 3.71 0.00 -0.56 -1.07 121.76 122.80 1jnj s ALA 79 Ca 0.62 -1.17 0.02 0.00 0.00 0.00 0.00 51.96 51.42 1jnj s ALA 79 Cb -0.38 1.10 0.02 0.00 0.00 0.00 0.00 23.12 23.86 1jnj s ALA 79 CO 0.48 -0.70 -0.09 0.00 0.00 0.00 0.00 175.76 175.45 1jnj s ARG 81 N 0.89 4.20 -0.26 0.00 3.52 -0.39 -0.74 118.95 126.17 1jnj s ARG 81 Ca -0.11 2.45 -0.00 0.00 -0.13 0.00 0.00 55.73 57.94 1jnj s ARG 81 Cb -0.15 -3.01 0.08 0.00 -1.56 0.00 0.00 34.95 30.31 1jnj s ARG 81 CO 0.01 -0.42 0.03 0.08 -0.81 0.00 0.00 175.30 174.19 1jnj s VAL 82 N -1.07 1.13 -0.38 7.11 1.01 -0.29 -4.24 120.40 123.67 1jnj s VAL 82 Ca 0.52 -1.23 0.03 0.00 0.00 0.00 0.00 61.98 61.30 1jnj s VAL 82 Cb -0.44 -1.65 0.16 0.00 0.00 0.00 0.00 36.38 34.44 1jnj s VAL 82 CO 0.59 -0.38 0.35 0.21 0.00 0.00 0.00 175.10 175.87 1jnj s ASN 83 N 1.54 1.48 0.63 3.32 2.47 -0.90 -1.65 114.94 121.83 1jnj s ASN 83 Ca 0.02 -1.99 -0.13 0.00 0.42 0.00 0.00 52.86 51.18 1jnj s ASN 83 Cb -0.18 0.25 -0.02 0.00 -1.45 0.00 0.00 41.25 39.85 1jnj s ASN 83 CO -0.14 -0.24 1.05 -2.28 -3.72 0.00 0.00 177.10 171.77 1jnj s HIS 84 N 1.08 3.15 0.45 0.43 5.65 -1.26 -1.25 115.29 123.54 1jnj s HIS 84 Ca 0.21 1.45 0.19 0.00 0.25 0.00 0.00 55.06 57.15 1jnj s HIS 84 Cb -0.13 -2.90 1.15 0.00 -1.18 0.00 0.00 32.58 29.51 1jnj s HIS 84 CO -0.04 -1.04 1.91 -0.24 -0.65 0.00 0.00 174.74 174.68 1jnj h VAL 85 N -0.06 0.73 0.00 0.89 3.04 -1.30 -0.93 116.25 118.62 1jnj h VAL 85 Ca -0.45 -0.11 -0.04 0.00 -1.01 0.00 0.00 66.70 65.09 1jnj h VAL 85 Cb 1.21 0.39 -0.01 0.00 -2.01 0.00 0.00 31.29 30.88 1jnj h VAL 85 CO 0.58 0.06 -0.18 0.00 -1.01 0.00 0.00 177.57 177.02 1jnj h THR 86 N 0.31 0.42 -3.08 3.17 1.03 -1.92 -3.42 112.91 109.41 1jnj h THR 86 Ca 0.38 -1.07 -0.53 0.00 -0.01 0.00 0.00 66.41 65.18 1jnj h THR 86 Cb 1.03 1.78 0.01 0.00 -1.07 0.00 0.00 68.15 69.91 1jnj h THR 86 CO -0.10 0.18 0.66 -0.76 -0.01 0.00 0.00 175.52 175.48 1jnj s LEU 87 N -6.58 4.36 0.34 0.00 1.02 -0.36 -4.92 118.68 112.54 1jnj s LEU 87 Ca 0.01 2.15 0.14 0.00 0.02 0.00 0.00 54.13 56.46 1jnj s LEU 87 Cb 0.09 -3.58 0.59 0.00 0.02 0.00 0.00 46.19 43.31 1jnj s LEU 87 CO 0.63 -0.58 1.72 -1.28 0.02 0.00 0.00 176.35 176.87 1jnj h SER 88 N 6.92 0.00 -3.90 2.29 0.87 -1.85 -3.45 113.55 114.42 1jnj h SER 88 Ca -0.41 0.00 -0.47 0.00 -1.23 0.00 0.00 61.79 59.68 1jnj h SER 88 Cb 1.21 0.00 -0.31 0.00 -0.44 0.00 0.00 62.40 62.86 1jnj h SER 88 CO 0.85 0.47 -0.80 -1.58 -0.53 0.00 0.00 176.83 175.23 1jnj s GLN 89 N -3.80 1.20 -0.58 2.24 0.74 -1.26 -5.10 119.66 113.10 1jnj s GLN 89 Ca -0.01 -0.41 -0.28 0.00 0.05 0.00 0.00 55.36 54.71 1jnj s GLN 89 Cb 0.13 -1.10 0.01 0.00 1.10 0.00 0.00 33.01 33.15 1jnj s GLN 89 CO 0.72 0.18 1.49 -1.25 -0.55 0.00 0.00 175.29 175.88 1jnj s PRO 90 N 0.07 3.17 -0.26 1.67 0.04 -1.26 -4.80 135.00 133.62 1jnj s PRO 90 Ca -0.02 0.43 -0.25 0.00 0.04 0.00 0.00 61.00 61.21 1jnj s PRO 90 Cb -0.09 -4.18 -0.00 0.00 0.04 0.00 0.00 34.50 30.27 1jnj s PRO 90 CO 0.01 -2.10 0.84 -1.59 0.04 0.00 0.00 177.00 174.19 1jnj s LYS 91 N 5.82 4.13 -0.53 4.56 -2.85 -0.66 -4.79 119.74 125.41 1jnj s LYS 91 Ca 0.54 0.88 -0.19 0.00 -1.00 0.00 0.00 55.97 56.20 1jnj s LYS 91 Cb -0.11 -3.67 0.08 0.00 -2.06 0.00 0.00 37.83 32.06 1jnj s LYS 91 CO 0.23 -0.58 0.63 0.42 0.10 0.00 0.00 175.35 176.16 1jnj s ILE 92 N 2.92 4.89 -0.35 3.79 -1.09 -1.26 -1.13 121.20 128.97 1jnj s ILE 92 Ca 0.35 -0.72 -0.20 0.00 -2.23 0.00 0.00 60.65 57.85 1jnj s ILE 92 Cb -0.15 -4.35 0.00 0.00 -1.58 0.00 0.00 42.46 36.38 1jnj s ILE 92 CO 0.09 -0.90 0.63 -0.69 -1.23 0.00 0.00 174.94 172.84 1jnj s VAL 93 N 2.57 4.90 0.26 2.92 1.01 0.08 -4.86 120.40 127.28 1jnj s VAL 93 Ca 0.13 0.62 -0.29 0.00 0.00 0.00 0.00 61.98 62.43 1jnj s VAL 93 Cb -0.21 -4.06 -0.09 0.00 0.00 0.00 0.00 36.38 32.01 1jnj s VAL 93 CO 0.09 -0.28 1.22 -0.54 0.00 0.00 0.00 175.10 175.59 1jnj s LYS 94 N 2.68 4.48 -0.01 2.72 1.02 -1.26 -1.06 119.74 128.30 1jnj s LYS 94 Ca 0.24 1.99 -0.30 0.00 0.02 0.00 0.00 55.97 57.92 1jnj s LYS 94 Cb -0.15 -3.16 -0.05 0.00 -0.52 0.00 0.00 37.83 33.95 1jnj s LYS 94 CO 0.14 -0.05 1.38 -0.46 -0.92 0.00 0.00 175.35 175.44 1jnj s TRP 95 N -0.70 2.87 0.02 3.18 -0.00 -0.23 -4.95 118.94 119.12 1jnj s TRP 95 Ca 0.50 0.85 -0.10 0.00 -0.00 0.00 0.00 56.10 57.35 1jnj s TRP 95 Cb -0.35 -3.64 -0.05 0.00 -0.00 0.00 0.00 33.47 29.43 1jnj s TRP 95 CO 0.43 -2.33 0.34 0.34 -0.00 0.00 0.00 176.95 175.73 1jnj s ASP 96 N 1.87 6.62 0.54 5.86 -1.08 -1.26 -4.82 116.67 124.39 1jnj s ASP 96 Ca 0.63 0.74 0.26 0.00 -0.52 0.00 0.00 52.55 53.65 1jnj s ASP 96 Cb -0.30 -2.16 1.53 0.00 -1.46 0.00 0.00 42.92 40.52 1jnj s ASP 96 CO 0.26 0.26 2.14 0.03 0.52 0.00 0.00 175.17 178.37 1jnj h ARG 97 N 4.16 0.00 -5.69 4.34 3.08 -1.96 -3.44 114.38 114.86 1jnj h ARG 97 Ca -0.51 0.00 -0.13 0.00 0.07 0.00 0.00 59.98 59.41 1jnj h ARG 97 Cb 1.20 0.00 0.02 0.00 0.08 0.00 0.00 29.97 31.27 1jnj h ARG 97 CO 0.64 0.07 -0.32 -3.47 -1.07 0.00 0.00 179.97 175.82 1jnj n ASP 98 N -3.89 -7.03 0.00 7.04 2.03 -1.26 -4.74 116.55 108.71 1jnj n ASP 98 Ca -0.02 -0.34 0.00 0.00 0.52 0.00 0.00 54.79 54.95 1jnj n ASP 98 Cb 0.16 -4.49 0.00 0.00 -0.72 0.00 0.00 41.12 36.07 1jnj n ASP 98 CO 0.00 0.00 0.00 0.23 -1.92 0.00 0.00 177.20 175.51