#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 3.05 -0.97 3.17 -1.16 -1.26 -4.93 121.20 119.09 1jnj s ILE 1 Ca 0.00 0.24 -0.15 0.00 -0.51 0.00 0.00 60.65 60.24 1jnj s ILE 1 Cb 0.00 -3.16 0.19 0.00 0.61 0.00 0.00 42.46 40.10 1jnj s ILE 1 CO 0.00 -0.01 1.05 -1.10 -2.81 0.00 0.00 174.94 172.07 1jnj s GLN 2 N 3.75 3.78 0.31 3.50 -0.21 -1.26 -4.75 119.66 124.78 1jnj s GLN 2 Ca 0.82 -2.37 -0.29 0.00 0.02 0.00 0.00 55.36 53.54 1jnj s GLN 2 Cb -0.41 -4.72 -0.10 0.00 1.00 0.00 0.00 33.01 28.79 1jnj s GLN 2 CO 0.37 -1.52 1.17 1.03 -2.12 0.00 0.00 175.29 174.21 1jnj s ARG 3 N 1.02 4.48 -0.05 2.91 0.52 -1.21 -4.96 118.95 121.66 1jnj s ARG 3 Ca 0.29 1.92 -0.11 0.00 -0.52 0.00 0.00 55.73 57.31 1jnj s ARG 3 Cb -0.07 -3.08 -0.05 0.00 0.52 0.00 0.00 34.95 32.27 1jnj s ARG 3 CO -0.08 0.03 0.30 0.99 0.02 0.00 0.00 175.30 176.56 1jnj s THR 4 N -1.20 5.22 -0.33 0.02 2.01 -1.26 -3.45 115.64 116.66 1jnj s THR 4 Ca 0.47 0.57 -0.28 0.00 0.31 0.00 0.00 61.69 62.76 1jnj s THR 4 Cb -0.34 -3.59 -0.02 0.00 0.01 0.00 0.00 72.50 68.57 1jnj s THR 4 CO 0.44 0.59 1.81 -2.16 -0.69 0.00 0.00 174.62 174.60 1jnj s PRO 5 N -1.09 3.33 -0.37 4.92 0.04 -1.26 -3.76 135.00 136.81 1jnj s PRO 5 Ca 0.21 1.45 -0.29 0.00 0.04 0.00 0.00 61.00 62.40 1jnj s PRO 5 Cb -0.15 -4.20 0.01 0.00 0.04 0.00 0.00 34.50 30.20 1jnj s PRO 5 CO 0.10 -1.86 1.32 0.21 0.04 0.00 0.00 177.00 176.81 1jnj s LYS 6 N 5.68 3.75 -0.23 4.56 2.20 0.01 -4.89 119.74 130.82 1jnj s LYS 6 Ca 0.80 1.02 -0.09 0.00 -0.36 0.00 0.00 55.97 57.34 1jnj s LYS 6 Cb -0.23 -3.94 -0.04 0.00 -1.51 0.00 0.00 37.83 32.11 1jnj s LYS 6 CO 0.34 -1.33 0.13 0.42 -0.36 0.00 0.00 175.35 174.54 1jnj s ILE 7 N 4.80 5.06 -0.44 5.43 1.01 -1.26 -1.14 121.20 134.67 1jnj s ILE 7 Ca 0.57 0.08 0.05 0.00 0.00 0.00 0.00 60.65 61.34 1jnj s ILE 7 Cb -0.14 -3.35 0.19 0.00 0.01 0.00 0.00 42.46 39.17 1jnj s ILE 7 CO 0.28 0.36 0.40 0.00 0.00 0.00 0.00 174.94 175.98 1jnj n GLN 8 N 4.28 0.47 -2.36 2.79 0.00 -0.31 -5.03 117.38 117.23 1jnj n GLN 8 Ca -0.15 -3.32 -0.42 0.00 0.00 0.00 0.00 57.00 53.10 1jnj n GLN 8 Cb 0.52 -1.65 -0.03 0.00 0.00 0.00 0.00 30.24 29.08 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 -0.36 3.84 0.08 -0.39 1.01 -1.26 -3.57 120.40 119.75 1jnj s VAL 9 Ca 0.33 1.32 0.07 0.00 0.00 0.00 0.00 61.98 63.70 1jnj s VAL 9 Cb 0.06 -3.85 -0.04 0.00 0.00 0.00 0.00 36.38 32.55 1jnj s VAL 9 CO -0.18 0.11 -0.13 -0.31 0.00 0.00 0.00 175.10 174.59 1jnj s TYR 10 N 1.03 2.66 -0.68 5.22 2.02 -0.17 -4.74 117.35 122.69 1jnj s TYR 10 Ca 0.60 -0.19 -0.16 0.00 -0.37 0.00 0.00 57.07 56.95 1jnj s TYR 10 Cb -0.31 -1.43 0.16 0.00 -0.40 0.00 0.00 41.96 39.97 1jnj s TYR 10 CO 0.30 0.38 0.67 -1.54 -1.57 0.00 0.00 175.55 173.78 1jnj s SER 11 N -1.95 6.44 0.25 2.29 1.04 -1.26 -1.56 113.70 118.94 1jnj s SER 11 Ca 0.19 -2.10 -0.04 0.00 0.48 0.00 0.00 55.95 54.48 1jnj s SER 11 Cb -0.11 -2.24 0.39 0.00 0.10 0.00 0.00 66.02 64.17 1jnj s SER 11 CO 0.10 -0.80 1.83 -0.09 0.98 0.00 0.00 173.24 175.26 1jnj h ARG 12 N 8.50 0.86 -6.59 4.02 2.43 -1.76 -3.39 114.38 118.46 1jnj h ARG 12 Ca -0.12 -0.05 -0.69 0.00 -0.81 0.00 0.00 59.98 58.31 1jnj h ARG 12 Cb 1.07 -0.19 -0.25 0.00 -0.42 0.00 0.00 29.97 30.18 1jnj h ARG 12 CO 0.94 0.57 -0.84 -1.01 -1.51 0.00 0.00 179.97 178.13 1jnj s HIS 13 N -6.03 2.47 -0.24 2.20 3.76 -1.25 -4.99 115.29 111.21 1jnj s HIS 13 Ca -0.12 -0.32 -0.03 0.00 -0.15 0.00 0.00 55.06 54.44 1jnj s HIS 13 Cb 0.19 -1.48 0.02 0.00 1.11 0.00 0.00 32.58 32.42 1jnj s HIS 13 CO 0.79 0.15 2.65 -0.35 -0.85 0.00 0.00 174.74 177.13 1jnj n PRO 14 N 1.90 1.93 -1.09 8.40 -0.04 -1.26 -4.62 135.00 140.22 1jnj n PRO 14 Ca -0.16 -1.46 0.00 0.00 -0.04 0.00 0.00 63.50 61.84 1jnj n PRO 14 Cb 0.52 -1.79 0.00 0.00 -0.04 0.00 0.00 33.50 32.19 1jnj n PRO 14 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1jnj n ALA 15 N 1.21 -1.80 -3.15 0.55 0.00 -1.26 -5.08 120.51 110.98 1jnj n ALA 15 Ca 0.35 0.31 0.05 0.00 0.00 0.00 0.00 53.44 54.15 1jnj n ALA 15 Cb 0.64 -1.13 -0.01 0.00 0.00 0.00 0.00 19.45 18.95 1jnj n ALA 15 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 1jnj s GLU 16 N -4.49 0.38 0.32 0.00 2.12 -1.26 -5.11 118.70 110.66 1jnj s GLU 16 Ca 0.00 0.63 -0.29 0.00 0.36 0.00 0.00 54.97 55.67 1jnj s GLU 16 Cb 0.00 0.34 -0.11 0.00 0.26 0.00 0.00 34.13 34.62 1jnj s GLU 16 CO 0.00 -0.45 1.54 0.54 -0.54 0.00 0.00 175.26 176.35 1jnj s ASN 17 N 2.90 6.38 0.00 -1.70 2.20 -1.26 -3.00 114.94 120.47 1jnj s ASN 17 Ca 0.11 2.97 0.00 0.00 -0.94 0.00 0.00 52.86 55.00 1jnj s ASN 17 Cb -0.12 -2.65 0.00 0.00 -2.00 0.00 0.00 41.25 36.49 1jnj s ASN 17 CO -0.17 -0.88 0.00 0.61 -2.94 0.00 0.00 177.10 173.72 1jnj n GLY 18 N 1.53 1.60 3.53 0.45 0.00 -1.26 -4.88 105.19 106.16 1jnj n GLY 18 Ca 0.05 -0.06 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 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 3.22 0.12 1.61 2.36 -1.16 -4.95 119.74 120.94 1jnj s LYS 19 Ca 0.00 -0.30 -0.35 0.00 -2.55 0.00 0.00 55.97 52.77 1jnj s LYS 19 Cb 0.00 -4.16 -0.17 0.00 -1.05 0.00 0.00 37.83 32.45 1jnj s LYS 19 CO 0.00 -1.98 1.20 -1.13 1.55 0.00 0.00 175.35 174.99 1jnj n SER 20 N 8.79 1.22 0.00 1.43 3.41 -1.26 -4.50 113.62 122.72 1jnj n SER 20 Ca 0.02 1.13 0.00 0.00 -0.26 0.00 0.00 58.87 59.77 1jnj n SER 20 Cb 0.48 -1.17 0.00 0.00 -0.26 0.00 0.00 64.21 63.27 1jnj n SER 20 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 1jnj n ASN 21 N 2.15 0.58 -3.64 4.04 4.13 0.33 -4.97 115.26 117.89 1jnj n ASN 21 Ca 0.17 0.00 -0.17 0.00 1.68 0.00 0.00 54.58 56.26 1jnj n ASN 21 Cb 0.21 0.00 -0.15 0.00 -1.54 0.00 0.00 39.78 38.30 1jnj n ASN 21 CO 0.00 0.00 0.00 -0.36 0.28 0.00 0.00 177.26 177.18 1jnj s PHE 22 N 1.89 -0.21 -0.23 3.10 0.40 -1.26 -3.13 117.98 118.53 1jnj s PHE 22 Ca 0.00 0.56 -0.08 0.00 -0.60 0.00 0.00 56.93 56.81 1jnj s PHE 22 Cb 0.00 -0.27 -0.03 0.00 0.51 0.00 0.00 43.02 43.23 1jnj s PHE 22 CO 0.00 -0.34 0.08 -1.17 0.70 0.00 0.00 175.22 174.48 1jnj s LEU 23 N 2.31 3.60 -0.47 -0.37 2.96 -0.98 -1.87 118.68 123.85 1jnj s LEU 23 Ca 0.03 -0.10 0.03 0.00 -0.22 0.00 0.00 54.13 53.87 1jnj s LEU 23 Cb -0.13 -1.95 0.13 0.00 0.50 0.00 0.00 46.19 44.74 1jnj s LEU 23 CO -0.07 0.03 0.23 0.20 -1.32 0.00 0.00 176.35 175.42 1jnj s ASN 24 N 1.24 4.07 -0.89 3.68 -0.87 -0.60 -1.51 114.94 120.06 1jnj s ASN 24 Ca 0.05 -2.77 -0.22 0.00 -1.57 0.00 0.00 52.86 48.34 1jnj s ASN 24 Cb -0.14 -1.38 0.07 0.00 -0.02 0.00 0.00 41.25 39.78 1jnj s ASN 24 CO 0.04 -0.26 1.25 0.00 -2.57 0.00 0.00 177.10 175.56 1jnj s TYR 26 N 4.27 3.59 0.01 0.00 5.04 -1.23 -2.65 117.35 126.38 1jnj s TYR 26 Ca 0.36 1.14 0.03 0.00 -2.44 0.00 0.00 57.07 56.17 1jnj s TYR 26 Cb -0.05 -2.68 -0.01 0.00 0.35 0.00 0.00 41.96 39.56 1jnj s TYR 26 CO -0.03 0.19 -0.11 0.08 -1.34 0.00 0.00 175.55 174.35 1jnj s VAL 27 N 0.44 0.83 0.24 3.14 1.01 -1.21 -1.16 120.40 123.68 1jnj s VAL 27 Ca 0.33 -0.61 -0.18 0.00 0.00 0.00 0.00 61.98 61.51 1jnj s VAL 27 Cb -0.17 -0.73 0.02 0.00 0.00 0.00 0.00 36.38 35.50 1jnj s VAL 27 CO 0.16 0.12 0.60 -0.94 0.00 0.00 0.00 175.10 175.04 1jnj s SER 28 N -0.55 -0.25 0.00 3.32 1.04 -0.29 -3.21 113.70 113.76 1jnj s SER 28 Ca 0.02 -0.59 0.00 0.00 0.48 0.00 0.00 55.95 55.86 1jnj s SER 28 Cb -0.05 0.64 0.00 0.00 0.10 0.00 0.00 66.02 66.71 1jnj s SER 28 CO 0.00 -1.18 0.00 0.61 0.98 0.00 0.00 173.24 173.65 1jnj n GLY 29 N -0.40 2.25 3.75 7.32 0.00 -1.04 -0.81 105.19 116.27 1jnj n GLY 29 Ca -0.06 -0.48 -0.41 0.00 0.00 0.00 0.00 46.02 45.06 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 -0.63 2.76 -0.01 1.61 -0.71 -1.21 -4.14 117.98 115.64 1jnj s PHE 30 Ca 0.00 0.87 -0.01 0.00 -1.04 0.00 0.00 56.93 56.75 1jnj s PHE 30 Cb 0.00 -4.03 0.01 0.00 -1.21 0.00 0.00 43.02 37.79 1jnj s PHE 30 CO 0.00 -3.39 0.03 -1.58 -1.34 0.00 0.00 175.22 168.94 1jnj s HIS 31 N -0.18 -0.01 0.00 3.49 2.46 -1.22 -4.43 115.29 115.40 1jnj s HIS 31 Ca 0.61 0.10 0.00 0.00 0.47 0.00 0.00 55.06 56.24 1jnj s HIS 31 Cb -0.47 -0.08 0.00 0.00 -0.13 0.00 0.00 32.58 31.90 1jnj s HIS 31 CO 0.50 -0.04 0.00 -0.35 -2.47 0.00 0.00 174.74 172.37 1jnj n PRO 32 N 3.51 1.28 0.20 2.88 -0.04 -1.26 -3.33 135.00 138.23 1jnj n PRO 32 Ca -0.18 0.00 0.12 0.00 -0.04 0.00 0.00 63.50 63.40 1jnj n PRO 32 Cb 0.56 0.00 0.15 0.00 -0.04 0.00 0.00 33.50 34.17 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 -1.98 3.54 4.64 -1.98 -3.45 113.55 114.33 1jnj h SER 33 Ca 0.00 -0.00 -0.55 0.00 -0.47 0.00 0.00 61.79 60.77 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 1.18 -0.62 -0.87 0.00 0.00 176.83 176.52 1jnj s ASP 34 N -6.01 6.16 0.06 4.97 2.15 -1.26 -4.96 116.67 117.77 1jnj s ASP 34 Ca 0.06 -0.65 0.02 0.00 0.43 0.00 0.00 52.55 52.40 1jnj s ASP 34 Cb 0.06 -2.56 -0.03 0.00 -0.30 0.00 0.00 42.92 40.09 1jnj s ASP 34 CO 0.69 -1.82 -0.07 -0.51 -0.17 0.00 0.00 175.17 173.29 1jnj s ILE 35 N 5.90 0.55 -0.12 4.11 2.07 -1.26 -0.86 121.20 131.59 1jnj s ILE 35 Ca 0.41 -1.44 0.03 0.00 -1.41 0.00 0.00 60.65 58.24 1jnj s ILE 35 Cb -0.06 -1.05 0.01 0.00 0.13 0.00 0.00 42.46 41.48 1jnj s ILE 35 CO 0.09 -0.61 -0.23 -1.61 -1.91 0.00 0.00 174.94 170.67 1jnj s GLU 36 N -2.57 3.00 -0.39 3.50 2.02 -0.51 -4.96 118.70 118.79 1jnj s GLU 36 Ca -0.01 -0.85 0.08 0.00 0.02 0.00 0.00 54.97 54.20 1jnj s GLU 36 Cb -0.03 -2.34 0.25 0.00 0.10 0.00 0.00 34.13 32.11 1jnj s GLU 36 CO -0.02 0.08 0.53 0.28 0.02 0.00 0.00 175.26 176.15 1jnj n VAL 37 N 3.79 -0.68 -2.57 2.63 0.31 -1.26 -1.83 118.33 118.73 1jnj n VAL 37 Ca -0.20 -3.98 -0.42 0.00 -0.01 0.00 0.00 64.34 59.74 1jnj n VAL 37 Cb 0.52 -1.87 -0.03 0.00 -0.91 0.00 0.00 33.84 31.55 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 -1.21 7.23 0.07 4.52 1.11 -1.26 -4.78 116.67 122.35 1jnj s ASP 38 Ca 0.35 1.85 -0.29 0.00 0.18 0.00 0.00 52.55 54.64 1jnj s ASP 38 Cb 0.17 -2.58 -0.05 0.00 1.07 0.00 0.00 42.92 41.54 1jnj s ASP 38 CO -0.11 -0.36 0.92 -0.76 1.18 0.00 0.00 175.17 176.05 1jnj s LEU 39 N 0.97 4.45 -0.16 1.23 1.02 -1.26 -1.59 118.68 123.35 1jnj s LEU 39 Ca 0.55 1.68 -0.04 0.00 0.02 0.00 0.00 54.13 56.34 1jnj s LEU 39 Cb -0.25 -3.50 0.07 0.00 0.02 0.00 0.00 46.19 42.52 1jnj s LEU 39 CO 0.29 -0.10 0.14 -0.22 0.02 0.00 0.00 176.35 176.48 1jnj s LEU 40 N 0.25 0.10 0.00 1.79 1.98 -0.35 -1.32 118.68 121.13 1jnj s LEU 40 Ca 0.46 -0.26 0.00 0.00 -2.89 0.00 0.00 54.13 51.45 1jnj s LEU 40 Cb -0.22 0.07 0.00 0.00 0.66 0.00 0.00 46.19 46.70 1jnj s LEU 40 CO 0.28 -0.32 0.00 0.29 -1.89 0.00 0.00 176.35 174.71 1jnj n LYS 41 N 5.30 0.00 0.15 1.98 4.01 -1.12 -0.46 118.16 128.03 1jnj n LYS 41 Ca -0.06 0.00 0.11 0.00 -0.51 0.00 0.00 58.31 57.85 1jnj n LYS 41 Cb 0.49 0.00 0.63 0.00 -0.51 0.00 0.00 35.03 35.64 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 0.05 0.00 4.39 7.08 -1.89 -3.43 115.58 121.79 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 -0.01 0.00 0.00 -2.08 0.00 0.00 38.32 36.23 1jnj h ASN 42 CO 0.00 0.04 0.00 0.61 -2.08 0.00 0.00 177.43 176.00 1jnj n GLY 43 N -1.56 0.00 3.71 9.14 0.00 -1.26 -5.06 105.19 110.16 1jnj n GLY 43 Ca 0.01 -0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.38 0.50 -0.07 1.61 2.02 -1.26 -5.05 118.70 116.07 1jnj s GLU 44 Ca 0.00 0.35 0.05 0.00 0.02 0.00 0.00 54.97 55.39 1jnj s GLU 44 Cb 0.00 -1.76 -0.00 0.00 0.10 0.00 0.00 34.13 32.47 1jnj s GLU 44 CO 0.00 -2.65 -0.23 0.50 0.02 0.00 0.00 175.26 172.91 1jnj s ARG 45 N -5.13 2.58 -0.10 1.61 3.52 -1.26 -2.78 118.95 117.40 1jnj s ARG 45 Ca 0.65 -0.83 -0.24 0.00 -0.13 0.00 0.00 55.73 55.18 1jnj s ARG 45 Cb -0.16 -2.09 -0.03 0.00 -1.56 0.00 0.00 34.95 31.11 1jnj s ARG 45 CO 0.56 0.27 0.75 0.42 -0.81 0.00 0.00 175.30 176.49 1jnj s ILE 46 N 0.10 4.99 -0.13 4.11 1.01 -0.43 -4.96 121.20 125.88 1jnj s ILE 46 Ca -0.10 1.52 0.19 0.00 0.00 0.00 0.00 60.65 62.26 1jnj s ILE 46 Cb -0.15 -4.08 -0.19 0.00 0.01 0.00 0.00 42.46 38.04 1jnj s ILE 46 CO 0.05 0.18 0.61 -0.62 0.00 0.00 0.00 174.94 175.16 1jnj n GLU 47 N 4.24 0.64 -1.63 2.79 1.02 -1.26 -4.33 120.64 122.11 1jnj n GLU 47 Ca 0.01 0.07 -0.41 0.00 -0.02 0.00 0.00 57.16 56.81 1jnj n GLU 47 Cb 0.51 -1.68 -0.01 0.00 -0.02 0.00 0.00 31.44 30.23 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 -2.70 3.13 -3.39 3.49 4.81 -1.26 -4.83 118.16 117.41 1jnj n LYS 48 Ca -0.12 -2.52 -0.44 0.00 -0.87 0.00 0.00 58.31 54.35 1jnj n LYS 48 Cb 0.82 -3.14 -0.08 0.00 0.02 0.00 0.00 35.03 32.66 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 2.79 5.20 0.32 3.15 1.01 -1.26 -4.56 120.40 127.05 1jnj s VAL 49 Ca 0.53 -1.10 -0.11 0.00 0.00 0.00 0.00 61.98 61.31 1jnj s VAL 49 Cb 0.15 -4.12 -0.07 0.00 0.00 0.00 0.00 36.38 32.34 1jnj s VAL 49 CO -0.08 -0.59 0.68 -0.70 0.00 0.00 0.00 175.10 174.41 1jnj s GLU 50 N 1.63 3.83 0.15 2.72 2.12 -0.03 -4.91 118.70 124.21 1jnj s GLU 50 Ca 0.04 0.41 0.02 0.00 0.36 0.00 0.00 54.97 55.80 1jnj s GLU 50 Cb -0.25 -2.50 -0.04 0.00 0.26 0.00 0.00 34.13 31.60 1jnj s GLU 50 CO 0.06 0.14 -0.04 -3.38 -0.54 0.00 0.00 175.26 171.50 1jnj s HIS 51 N -2.08 1.13 -1.61 5.30 -3.43 -1.26 -0.79 115.29 112.54 1jnj s HIS 51 Ca 0.50 -0.94 0.28 0.00 -0.80 0.00 0.00 55.06 54.11 1jnj s HIS 51 Cb -0.11 -0.63 1.15 0.00 -1.43 0.00 0.00 32.58 31.56 1jnj s HIS 51 CO 0.25 -0.13 1.81 -1.13 -2.00 0.00 0.00 174.74 173.53 1jnj n SER 52 N -0.17 0.52 -0.77 7.38 3.41 -0.39 -5.00 113.62 118.60 1jnj n SER 52 Ca -0.09 -0.56 0.10 0.00 -0.26 0.00 0.00 58.87 58.06 1jnj n SER 52 Cb 0.62 -0.05 -0.04 0.00 -0.26 0.00 0.00 64.21 64.48 1jnj n SER 52 CO 0.00 0.00 0.00 -0.67 -0.16 0.00 0.00 175.04 174.21 1jnj n ASP 53 N -0.96 -4.55 -4.65 4.04 2.03 -1.26 -4.78 116.55 106.41 1jnj n ASP 53 Ca 0.14 0.57 -0.42 0.00 0.52 0.00 0.00 54.79 55.59 1jnj n ASP 53 Cb 0.29 -2.49 -0.03 0.00 -0.72 0.00 0.00 41.12 38.17 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 -6.14 4.21 -0.29 -2.67 1.98 -1.26 -4.49 118.68 110.02 1jnj s LEU 54 Ca 0.00 2.07 0.00 0.00 -2.89 0.00 0.00 54.13 53.32 1jnj s LEU 54 Cb 0.00 -3.53 0.09 0.00 0.66 0.00 0.00 46.19 43.40 1jnj s LEU 54 CO 0.00 -1.00 0.05 -0.55 -1.89 0.00 0.00 176.35 172.96 1jnj s SER 55 N 3.55 4.01 -0.21 3.68 0.15 -0.61 -5.01 113.70 119.25 1jnj s SER 55 Ca 0.72 -1.55 0.03 0.00 0.70 0.00 0.00 55.95 55.86 1jnj s SER 55 Cb -0.31 -1.05 0.37 0.00 -1.71 0.00 0.00 66.02 63.32 1jnj s SER 55 CO 0.29 -0.36 1.42 2.22 1.20 0.00 0.00 173.24 178.00 1jnj n PHE 56 N 4.72 1.51 -3.91 3.44 -1.74 -1.26 -3.43 117.46 116.78 1jnj n PHE 56 Ca -0.04 -1.04 -0.33 0.00 -0.56 0.00 0.00 57.45 55.48 1jnj n PHE 56 Cb 0.43 -0.56 -0.06 0.00 1.52 0.00 0.00 39.48 40.81 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 -0.22 -1.33 -1.20 5.98 3.41 -1.26 -0.76 113.62 118.23 1jnj n SER 57 Ca 0.28 -0.99 0.00 0.00 -0.26 0.00 0.00 58.87 57.90 1jnj n SER 57 Cb 1.04 -1.26 0.00 0.00 -0.26 0.00 0.00 64.21 63.73 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 -3.34 -0.60 -0.34 4.33 5.02 -1.26 -4.90 118.16 117.08 1jnj n LYS 58 Ca 0.08 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.37 1jnj n LYS 58 Cb 0.37 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.38 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 0.32 0.86 -2.10 4.39 8.00 0.06 -5.01 116.55 123.07 1jnj n ASP 59 Ca 0.00 -0.23 -0.24 0.00 0.71 0.00 0.00 54.79 55.02 1jnj n ASP 59 Cb 0.00 0.00 0.11 0.00 -0.02 0.00 0.00 41.12 41.21 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 -0.13 2.63 -4.19 1.24 7.02 -1.26 -4.86 117.44 117.88 1jnj n TRP 60 Ca 0.00 -2.13 -0.25 0.00 -1.02 0.00 0.00 57.50 54.10 1jnj n TRP 60 Cb 0.00 -1.05 -0.07 0.00 -2.42 0.00 0.00 31.31 27.77 1jnj n TRP 60 CO 0.00 0.00 0.00 0.45 -2.02 0.00 0.00 177.69 176.12 1jnj s SER 61 N -1.05 4.93 -0.30 -0.99 0.15 -1.26 -4.99 113.70 110.19 1jnj s SER 61 Ca 0.51 -0.39 -0.04 0.00 0.70 0.00 0.00 55.95 56.72 1jnj s SER 61 Cb 0.41 -1.09 0.17 0.00 -1.71 0.00 0.00 66.02 63.80 1jnj s SER 61 CO 0.04 0.05 0.65 0.12 1.20 0.00 0.00 173.24 175.31 1jnj s PHE 62 N -1.90 -1.44 0.35 3.44 2.19 -1.26 -4.39 117.98 114.97 1jnj s PHE 62 Ca 0.29 1.78 -0.16 0.00 0.33 0.00 0.00 56.93 59.17 1jnj s PHE 62 Cb -0.09 0.60 0.04 0.00 -1.31 0.00 0.00 43.02 42.26 1jnj s PHE 62 CO 0.20 -0.77 0.74 1.52 1.83 0.00 0.00 175.22 178.74 1jnj s TYR 63 N 2.86 0.11 -0.08 10.12 -0.85 -1.22 -2.49 117.35 125.80 1jnj s TYR 63 Ca 0.12 -0.69 -0.30 0.00 -0.52 0.00 0.00 57.07 55.68 1jnj s TYR 63 Cb -0.14 0.72 0.09 0.00 0.38 0.00 0.00 41.96 43.02 1jnj s TYR 63 CO -0.20 -1.43 0.79 -0.48 -1.52 0.00 0.00 175.55 172.71 1jnj s LEU 64 N -3.04 -0.55 -0.13 -3.49 2.34 -1.20 -1.58 118.68 111.04 1jnj s LEU 64 Ca 0.15 0.55 -0.04 0.00 0.06 0.00 0.00 54.13 54.85 1jnj s LEU 64 Cb -0.05 2.29 -0.03 0.00 -0.56 0.00 0.00 46.19 47.84 1jnj s LEU 64 CO 0.11 -0.54 0.02 -0.22 -1.06 0.00 0.00 176.35 174.66 1jnj s LEU 65 N -1.28 3.65 -0.36 1.48 0.20 -1.26 -3.36 118.68 117.74 1jnj s LEU 65 Ca -0.07 0.10 0.00 0.00 0.69 0.00 0.00 54.13 54.85 1jnj s LEU 65 Cb -0.00 -1.87 0.12 0.00 -0.43 0.00 0.00 46.19 44.00 1jnj s LEU 65 CO 0.05 0.28 0.16 -0.31 -0.29 0.00 0.00 176.35 176.24 1jnj s TYR 66 N -0.28 1.68 0.19 5.38 1.51 -1.08 -1.26 117.35 123.48 1jnj s TYR 66 Ca 0.07 -1.96 0.09 0.00 -1.01 0.00 0.00 57.07 54.26 1jnj s TYR 66 Cb -0.12 -1.68 -0.04 0.00 -0.11 0.00 0.00 41.96 40.01 1jnj s TYR 66 CO 0.02 -0.84 -0.08 1.52 -1.11 0.00 0.00 175.55 175.06 1jnj s TYR 67 N 1.11 2.66 0.20 2.71 -0.85 0.03 -2.53 117.35 120.68 1jnj s TYR 67 Ca 0.13 -0.21 0.03 0.00 -0.52 0.00 0.00 57.07 56.51 1jnj s TYR 67 Cb -0.20 -1.28 -0.01 0.00 0.38 0.00 0.00 41.96 40.84 1jnj s TYR 67 CO -0.13 0.53 0.12 -2.37 -1.52 0.00 0.00 175.55 172.18 1jnj n THR 68 N -0.08 0.00 -3.44 -3.49 5.66 -0.57 -0.85 114.28 111.51 1jnj n THR 68 Ca -0.10 -1.32 -0.31 0.00 -3.05 0.00 0.00 64.05 59.26 1jnj n THR 68 Cb 0.56 0.59 -0.07 0.00 -1.55 0.00 0.00 70.33 69.86 1jnj n THR 68 CO 0.00 0.00 0.00 -0.62 -3.05 0.00 0.00 175.07 171.40 1jnj n GLU 69 N -0.41 2.81 -2.42 1.09 1.02 -1.26 -2.33 120.64 119.15 1jnj n GLU 69 Ca 0.01 -4.60 -0.41 0.00 -0.02 0.00 0.00 57.16 52.14 1jnj n GLU 69 Cb 0.33 -2.33 -0.04 0.00 -0.02 0.00 0.00 31.44 29.38 1jnj n GLU 69 CO 0.00 0.00 0.00 -0.59 1.18 0.00 0.00 177.13 177.72 1jnj s PHE 70 N -2.24 3.49 -0.30 -0.32 -0.71 -1.18 -4.55 117.98 112.16 1jnj s PHE 70 Ca 0.34 1.58 0.03 0.00 -1.04 0.00 0.00 56.93 57.85 1jnj s PHE 70 Cb 0.07 -3.36 0.08 0.00 -1.21 0.00 0.00 43.02 38.60 1jnj s PHE 70 CO -0.03 -0.86 -0.01 0.99 -1.34 0.00 0.00 175.22 173.97 1jnj s THR 71 N -0.72 2.10 -1.35 -4.49 2.01 -1.26 -0.51 115.64 111.42 1jnj s THR 71 Ca 0.48 -1.96 -0.15 0.00 0.31 0.00 0.00 61.69 60.37 1jnj s THR 71 Cb -0.33 -2.42 0.08 0.00 0.01 0.00 0.00 72.50 69.85 1jnj s THR 71 CO 0.40 -0.36 1.91 -0.81 -0.69 0.00 0.00 174.62 175.07 1jnj n PRO 72 N 4.38 3.14 -2.29 4.92 -0.04 -1.26 -4.84 135.00 139.00 1jnj n PRO 72 Ca -0.04 -3.12 -0.35 0.00 -0.04 0.00 0.00 63.50 59.95 1jnj n PRO 72 Cb 0.42 -3.29 -0.04 0.00 -0.04 0.00 0.00 33.50 30.55 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 3.02 3.64 0.00 0.52 -4.23 -1.26 -4.11 115.64 113.22 1jnj s THR 73 Ca 0.48 -0.34 0.00 0.00 -1.18 0.00 0.00 61.69 60.65 1jnj s THR 73 Cb 0.08 -4.49 0.00 0.00 1.34 0.00 0.00 72.50 69.43 1jnj s THR 73 CO -0.00 -1.41 0.00 -0.62 -0.54 0.00 0.00 174.62 172.04 1jnj n GLU 74 N 8.98 0.00 -1.21 3.99 1.02 -1.26 -3.07 120.64 129.09 1jnj n GLU 74 Ca 0.30 0.00 -0.21 0.00 -0.02 0.00 0.00 57.16 57.23 1jnj n GLU 74 Cb 0.49 0.00 0.15 0.00 -0.02 0.00 0.00 31.44 32.06 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 2.36 -2.44 3.49 4.76 -1.26 -4.91 118.16 120.17 1jnj n LYS 75 Ca 0.00 -3.24 -0.40 0.00 -2.87 0.00 0.00 58.31 51.80 1jnj n LYS 75 Cb 0.00 -2.11 -0.03 0.00 -1.84 0.00 0.00 35.03 31.05 1jnj n LYS 75 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 1jnj s ASP 76 N -1.99 6.01 -1.26 4.39 1.11 -1.17 -4.85 116.67 118.91 1jnj s ASP 76 Ca 0.55 -0.51 -0.16 0.00 0.18 0.00 0.00 52.55 52.61 1jnj s ASP 76 Cb 0.46 -2.56 0.12 0.00 1.07 0.00 0.00 42.92 42.02 1jnj s ASP 76 CO 0.04 -1.92 1.60 1.21 1.18 0.00 0.00 175.17 177.28 1jnj n GLU 77 N 9.23 3.29 -1.95 8.23 2.13 -1.26 -4.81 120.64 135.49 1jnj n GLU 77 Ca 0.14 -3.56 -0.41 0.00 0.66 0.00 0.00 57.16 53.98 1jnj n GLU 77 Cb 0.50 -3.26 -0.02 0.00 0.27 0.00 0.00 31.44 28.93 1jnj n GLU 77 CO 0.00 0.00 0.00 0.71 -0.41 0.00 0.00 177.13 177.43 1jnj s TYR 78 N 2.81 2.96 0.23 4.31 1.51 -1.26 -3.76 117.35 124.14 1jnj s TYR 78 Ca 0.48 0.94 0.00 0.00 -1.01 0.00 0.00 57.07 57.48 1jnj s TYR 78 Cb 0.01 -3.89 -0.04 0.00 -0.11 0.00 0.00 41.96 37.93 1jnj s TYR 78 CO 0.04 -2.95 0.13 0.00 -1.11 0.00 0.00 175.55 171.66 1jnj s ALA 79 N 0.08 1.41 -0.10 3.71 0.00 0.39 -1.75 121.76 125.49 1jnj s ALA 79 Ca 0.61 -1.77 0.00 0.00 0.00 0.00 0.00 51.96 50.80 1jnj s ALA 79 Cb -0.43 1.28 0.02 0.00 0.00 0.00 0.00 23.12 23.99 1jnj s ALA 79 CO 0.44 -0.55 -0.09 0.00 0.00 0.00 0.00 175.76 175.56 1jnj n ARG 81 N 4.69 1.85 -3.65 0.00 0.63 -0.62 -0.63 116.66 118.93 1jnj n ARG 81 Ca -0.15 0.67 -0.29 0.00 -0.92 0.00 0.00 57.85 57.15 1jnj n ARG 81 Cb 0.50 -2.49 -0.14 0.00 0.45 0.00 0.00 32.46 30.78 1jnj n ARG 81 CO 0.00 0.00 0.00 0.08 -2.51 0.00 0.00 177.63 175.20 1jnj s VAL 82 N -1.25 0.62 -0.60 5.15 1.01 -0.33 -4.18 120.40 120.82 1jnj s VAL 82 Ca 0.66 -1.43 0.04 0.00 0.00 0.00 0.00 61.98 61.25 1jnj s VAL 82 Cb -0.46 -1.47 0.15 0.00 0.00 0.00 0.00 36.38 34.60 1jnj s VAL 82 CO 0.54 -0.76 0.38 0.21 0.00 0.00 0.00 175.10 175.48 1jnj s ASN 83 N 1.51 4.30 0.60 3.32 2.47 -0.76 -1.18 114.94 125.19 1jnj s ASN 83 Ca 0.12 -3.41 -0.16 0.00 0.42 0.00 0.00 52.86 49.82 1jnj s ASN 83 Cb -0.19 -1.49 -0.03 0.00 -1.45 0.00 0.00 41.25 38.09 1jnj s ASN 83 CO -0.22 -0.15 1.07 -2.28 -3.72 0.00 0.00 177.10 171.80 1jnj s HIS 84 N -0.80 2.90 0.53 0.43 5.65 -1.26 -1.42 115.29 121.32 1jnj s HIS 84 Ca 0.22 1.52 0.18 0.00 0.25 0.00 0.00 55.06 57.24 1jnj s HIS 84 Cb -0.13 -3.06 1.34 0.00 -1.18 0.00 0.00 32.58 29.56 1jnj s HIS 84 CO -0.10 -1.23 2.16 -0.24 -0.65 0.00 0.00 174.74 174.68 1jnj h VAL 85 N 0.48 0.94 0.00 0.89 3.04 -1.35 -1.42 116.25 118.83 1jnj h VAL 85 Ca -0.47 -0.02 -0.09 0.00 -1.01 0.00 0.00 66.70 65.11 1jnj h VAL 85 Cb 1.23 1.01 -0.01 0.00 -2.01 0.00 0.00 31.29 31.51 1jnj h VAL 85 CO 0.57 0.01 -0.42 0.00 -1.01 0.00 0.00 177.57 176.72 1jnj h THR 86 N 0.00 0.72 0.24 3.17 1.03 -1.91 -3.22 112.91 112.95 1jnj h THR 86 Ca -0.00 -2.01 -0.01 0.00 -0.01 0.00 0.00 66.41 64.37 1jnj h THR 86 Cb 0.01 2.35 0.00 0.00 -1.07 0.00 0.00 68.15 69.45 1jnj h THR 86 CO 0.00 0.41 -0.12 -0.07 -0.01 0.00 0.00 175.52 175.73 1jnj h LEU 87 N 0.00 -0.28 1.17 0.00 4.07 -1.66 -3.47 115.31 115.15 1jnj h LEU 87 Ca -0.00 -0.20 -0.40 0.00 0.08 0.00 0.00 57.88 57.35 1jnj h LEU 87 Cb 1.32 0.07 -0.15 0.00 1.08 0.00 0.00 40.66 42.98 1jnj h LEU 87 CO 0.05 0.07 -0.38 -1.20 -1.08 0.00 0.00 178.44 175.91 1jnj n SER 88 N -5.09 -5.21 -3.68 -0.43 7.64 -0.76 -4.95 113.62 101.14 1jnj n SER 88 Ca -0.09 0.44 -0.12 0.00 1.01 0.00 0.00 58.87 60.11 1jnj n SER 88 Cb 0.24 -4.61 -0.12 0.00 -1.01 0.00 0.00 64.21 58.71 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 -3.79 0.21 -1.02 1.43 -0.21 -1.26 -5.10 119.66 109.92 1jnj s GLN 89 Ca 0.00 0.76 -0.23 0.00 0.02 0.00 0.00 55.36 55.91 1jnj s GLN 89 Cb 0.00 0.01 0.04 0.00 1.00 0.00 0.00 33.01 34.06 1jnj s GLN 89 CO 0.00 -0.24 1.54 -1.25 -2.12 0.00 0.00 175.29 173.22 1jnj s PRO 90 N 2.14 3.46 -0.75 2.91 0.04 -1.26 -4.40 135.00 137.14 1jnj s PRO 90 Ca -0.02 -1.06 -0.26 0.00 0.04 0.00 0.00 61.00 59.70 1jnj s PRO 90 Cb -0.11 -5.33 -0.01 0.00 0.04 0.00 0.00 34.50 29.09 1jnj s PRO 90 CO -0.10 -2.40 1.74 0.21 0.04 0.00 0.00 177.00 176.50 1jnj s LYS 91 N 5.23 2.80 -0.81 4.56 2.20 -0.32 -4.74 119.74 128.67 1jnj s LYS 91 Ca 0.50 0.04 -0.26 0.00 -0.36 0.00 0.00 55.97 55.90 1jnj s LYS 91 Cb -0.01 -4.63 0.03 0.00 -1.51 0.00 0.00 37.83 31.71 1jnj s LYS 91 CO -0.07 -2.75 1.37 0.42 -0.36 0.00 0.00 175.35 173.96 1jnj s ILE 92 N 8.35 3.74 -0.60 5.43 -1.09 -1.26 -1.19 121.20 134.58 1jnj s ILE 92 Ca 0.60 0.08 -0.28 0.00 -2.23 0.00 0.00 60.65 58.83 1jnj s ILE 92 Cb -0.09 -4.87 0.02 0.00 -1.58 0.00 0.00 42.46 35.94 1jnj s ILE 92 CO 0.11 -1.80 1.30 -0.69 -1.23 0.00 0.00 174.94 172.63 1jnj s VAL 93 N 5.86 3.87 0.07 2.92 1.01 0.20 -4.86 120.40 129.46 1jnj s VAL 93 Ca 0.41 0.72 -0.31 0.00 0.00 0.00 0.00 61.98 62.80 1jnj s VAL 93 Cb -0.06 -4.64 -0.07 0.00 0.00 0.00 0.00 36.38 31.61 1jnj s VAL 93 CO 0.09 -1.36 1.42 -0.54 0.00 0.00 0.00 175.10 174.71 1jnj s LYS 94 N 5.33 4.29 -0.12 2.72 3.01 -1.26 -1.04 119.74 132.67 1jnj s LYS 94 Ca 0.46 2.06 -0.18 0.00 -1.01 0.00 0.00 55.97 57.29 1jnj s LYS 94 Cb -0.09 -3.41 -0.04 0.00 -1.01 0.00 0.00 37.83 33.28 1jnj s LYS 94 CO 0.23 -0.52 0.47 -0.46 0.51 0.00 0.00 175.35 175.59 1jnj s TRP 95 N 1.75 3.51 -0.41 3.18 -0.00 -0.72 -4.96 118.94 121.29 1jnj s TRP 95 Ca 0.65 0.88 0.06 0.00 -0.00 0.00 0.00 56.10 57.69 1jnj s TRP 95 Cb -0.35 -2.54 0.21 0.00 -0.00 0.00 0.00 33.47 30.79 1jnj s TRP 95 CO 0.29 0.17 0.47 -0.25 -0.00 0.00 0.00 176.95 177.63 1jnj n ASP 96 N 3.67 -0.48 -2.91 5.86 8.00 -1.26 -4.46 116.55 124.98 1jnj n ASP 96 Ca -0.07 -2.59 -0.01 0.00 0.71 0.00 0.00 54.79 52.82 1jnj n ASP 96 Cb 0.52 -0.35 -0.01 0.00 -0.02 0.00 0.00 41.12 41.26 1jnj n ASP 96 CO 0.00 0.00 0.00 -1.14 -0.39 0.00 0.00 177.20 175.67 1jnj n ARG 97 N 2.13 -2.37 0.26 -1.24 0.63 -1.26 -4.96 116.66 109.86 1jnj n ARG 97 Ca 0.24 2.04 -0.15 0.00 -0.92 0.00 0.00 57.85 59.06 1jnj n ARG 97 Cb 0.51 -3.04 -0.08 0.00 0.45 0.00 0.00 32.46 30.30 1jnj n ARG 97 CO 0.00 0.00 0.00 0.22 -2.51 0.00 0.00 177.63 175.34 1jnj h ASP 98 N 3.93 -0.55 0.00 6.15 3.58 -1.92 -3.49 116.42 124.12 1jnj h ASP 98 Ca -0.13 -0.05 0.00 0.00 0.42 0.00 0.00 57.03 57.27 1jnj h ASP 98 Cb 0.58 0.14 0.00 0.00 1.72 0.00 0.00 39.33 41.77 1jnj h ASP 98 CO 0.03 -0.28 0.00 0.80 -2.88 0.00 0.00 179.24 176.90