#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 5.29 -3.72 2.02 -0.00 -1.26 -4.86 119.36 116.82 1jnj n ILE 1 Ca 0.00 -4.45 -0.35 0.00 -0.00 0.00 0.00 62.75 57.95 1jnj n ILE 1 Cb 0.00 -2.04 -0.09 0.00 -0.00 0.00 0.00 39.64 37.51 1jnj n ILE 1 CO 0.00 0.00 0.00 -1.10 -0.00 0.00 0.00 176.55 175.45 1jnj s GLN 2 N -1.35 2.75 -0.11 0.38 -0.21 -1.26 -4.97 119.66 114.89 1jnj s GLN 2 Ca 0.53 -2.87 -0.30 0.00 0.02 0.00 0.00 55.36 52.74 1jnj s GLN 2 Cb 0.18 -3.75 -0.03 0.00 1.00 0.00 0.00 33.01 30.42 1jnj s GLN 2 CO -0.09 -1.21 1.32 1.03 -2.12 0.00 0.00 175.29 174.22 1jnj s ARG 3 N -0.64 4.26 0.35 2.91 0.52 -1.26 -4.98 118.95 120.10 1jnj s ARG 3 Ca 0.21 1.78 -0.26 0.00 -0.52 0.00 0.00 55.73 56.93 1jnj s ARG 3 Cb -0.15 -3.73 -0.09 0.00 0.52 0.00 0.00 34.95 31.50 1jnj s ARG 3 CO -0.07 -0.66 1.10 0.99 0.02 0.00 0.00 175.30 176.68 1jnj s THR 4 N 3.16 3.47 -0.24 0.02 2.01 -1.26 -3.74 115.64 119.06 1jnj s THR 4 Ca 0.59 1.29 -0.28 0.00 0.31 0.00 0.00 61.69 63.59 1jnj s THR 4 Cb -0.25 -3.74 -0.04 0.00 0.01 0.00 0.00 72.50 68.48 1jnj s THR 4 CO 0.20 0.16 1.93 -2.16 -0.69 0.00 0.00 174.62 174.06 1jnj s PRO 5 N -2.05 3.40 -0.45 4.92 0.04 -1.26 -3.88 135.00 135.72 1jnj s PRO 5 Ca 0.53 1.77 -0.29 0.00 0.04 0.00 0.00 61.00 63.04 1jnj s PRO 5 Cb -0.28 -4.23 0.02 0.00 0.04 0.00 0.00 34.50 30.05 1jnj s PRO 5 CO 0.36 -1.78 1.26 0.21 0.04 0.00 0.00 177.00 177.08 1jnj s LYS 6 N 5.65 3.66 -0.08 4.56 2.20 0.36 -4.89 119.74 131.20 1jnj s LYS 6 Ca 0.86 0.72 -0.13 0.00 -0.36 0.00 0.00 55.97 57.07 1jnj s LYS 6 Cb -0.28 -3.96 -0.05 0.00 -1.51 0.00 0.00 37.83 32.03 1jnj s LYS 6 CO 0.34 -1.47 0.33 0.42 -0.36 0.00 0.00 175.35 174.61 1jnj s ILE 7 N 4.89 5.21 -0.35 5.43 1.09 -1.26 -1.09 121.20 135.13 1jnj s ILE 7 Ca 0.54 0.65 -0.01 0.00 -1.10 0.00 0.00 60.65 60.73 1jnj s ILE 7 Cb -0.10 -3.64 0.12 0.00 -1.06 0.00 0.00 42.46 37.78 1jnj s ILE 7 CO 0.32 0.51 0.16 0.00 -0.10 0.00 0.00 174.94 175.84 1jnj s GLN 8 N -0.50 0.70 -0.31 2.79 0.00 0.08 -5.01 119.66 117.41 1jnj s GLN 8 Ca 0.20 -1.24 -0.14 0.00 -0.00 0.00 0.00 55.36 54.18 1jnj s GLN 8 Cb -0.15 -1.74 -0.03 0.00 0.00 0.00 0.00 33.01 31.10 1jnj s GLN 8 CO 0.09 -1.09 0.33 0.08 0.00 0.00 0.00 175.29 174.70 1jnj s VAL 9 N 1.30 5.20 0.16 3.63 1.01 -1.26 -2.73 120.40 127.70 1jnj s VAL 9 Ca 0.13 0.24 0.06 0.00 0.00 0.00 0.00 61.98 62.41 1jnj s VAL 9 Cb -0.20 -3.73 -0.04 0.00 0.00 0.00 0.00 36.38 32.41 1jnj s VAL 9 CO -0.15 0.05 -0.13 -0.72 0.00 0.00 0.00 175.10 174.15 1jnj s TYR 10 N 1.99 1.45 -0.23 5.22 1.13 -0.59 -4.83 117.35 121.49 1jnj s TYR 10 Ca 0.12 -0.65 -0.10 0.00 -1.41 0.00 0.00 57.07 55.03 1jnj s TYR 10 Cb -0.16 -0.72 -0.05 0.00 -1.10 0.00 0.00 41.96 39.93 1jnj s TYR 10 CO 0.11 0.19 0.15 -1.54 -2.51 0.00 0.00 175.55 171.95 1jnj s SER 11 N -3.07 6.04 -0.05 -0.18 1.04 -1.26 -0.80 113.70 115.41 1jnj s SER 11 Ca 0.17 0.10 -0.26 0.00 0.48 0.00 0.00 55.95 56.43 1jnj s SER 11 Cb -0.00 -2.09 -0.21 0.00 0.10 0.00 0.00 66.02 63.82 1jnj s SER 11 CO 0.03 0.07 1.14 -0.09 0.98 0.00 0.00 173.24 175.38 1jnj h ARG 12 N 7.46 -0.01 -6.71 4.02 9.65 -1.42 -3.45 114.38 123.91 1jnj h ARG 12 Ca -0.38 0.00 -0.48 0.00 -1.10 0.00 0.00 59.98 58.02 1jnj h ARG 12 Cb 1.17 0.00 0.02 0.00 -1.39 0.00 0.00 29.97 29.77 1jnj h ARG 12 CO 0.66 0.59 -0.05 -1.01 2.80 0.00 0.00 179.97 182.96 1jnj s HIS 13 N -3.78 3.53 -0.31 2.20 3.76 -1.25 -5.03 115.29 114.42 1jnj s HIS 13 Ca -0.16 0.58 -0.29 0.00 -0.15 0.00 0.00 55.06 55.04 1jnj s HIS 13 Cb 0.01 -2.10 0.01 0.00 1.11 0.00 0.00 32.58 31.61 1jnj s HIS 13 CO 0.67 -0.06 1.25 -1.25 -0.85 0.00 0.00 174.74 174.50 1jnj s PRO 14 N -4.47 3.95 0.09 8.40 0.04 -1.26 -4.71 135.00 137.04 1jnj s PRO 14 Ca 0.44 1.20 -0.31 0.00 0.04 0.00 0.00 61.00 62.37 1jnj s PRO 14 Cb -0.10 -3.85 -0.10 0.00 0.04 0.00 0.00 34.50 30.49 1jnj s PRO 14 CO 0.40 -1.08 1.90 0.00 0.04 0.00 0.00 177.00 178.26 1jnj s ALA 15 N 4.21 3.69 -0.06 8.56 0.00 -1.26 -5.00 121.76 131.91 1jnj s ALA 15 Ca 0.54 1.41 0.01 0.00 0.00 0.00 0.00 51.96 53.92 1jnj s ALA 15 Cb -0.15 -3.80 0.02 0.00 0.00 0.00 0.00 23.12 19.18 1jnj s ALA 15 CO 0.22 -1.38 -0.08 -2.00 0.00 0.00 0.00 175.76 172.52 1jnj s GLU 16 N 3.46 1.21 0.24 0.00 2.12 -1.26 -4.30 118.70 120.16 1jnj s GLU 16 Ca 0.84 -0.24 -0.31 0.00 0.36 0.00 0.00 54.97 55.62 1jnj s GLU 16 Cb -0.45 -1.10 -0.13 0.00 0.26 0.00 0.00 34.13 32.71 1jnj s GLU 16 CO 0.39 -0.04 1.50 0.27 -0.54 0.00 0.00 175.26 176.83 1jnj n ASN 17 N 3.99 3.13 -2.21 -1.70 6.94 -1.26 -2.57 115.26 121.58 1jnj n ASN 17 Ca -0.23 1.13 -0.21 0.00 -0.02 0.00 0.00 54.58 55.25 1jnj n ASN 17 Cb 0.51 -1.47 -0.03 0.00 -2.36 0.00 0.00 39.78 36.43 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 2.47 0.08 2.79 4.83 0.00 -0.24 -4.87 105.19 110.26 1jnj n GLY 18 Ca 0.12 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 45.96 1jnj n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1jnj s LYS 19 N -4.74 0.25 0.16 1.61 2.36 -1.06 -4.97 119.74 113.34 1jnj s LYS 19 Ca 0.00 0.13 -0.32 0.00 -2.55 0.00 0.00 55.97 53.24 1jnj s LYS 19 Cb 0.00 -0.52 -0.11 0.00 -1.05 0.00 0.00 37.83 36.15 1jnj s LYS 19 CO 0.00 -0.19 1.79 -1.13 1.55 0.00 0.00 175.35 177.38 1jnj n SER 20 N 4.43 4.02 0.00 1.43 3.41 -1.26 -4.54 113.62 121.10 1jnj n SER 20 Ca -0.21 1.02 0.00 0.00 -0.26 0.00 0.00 58.87 59.42 1jnj n SER 20 Cb 0.50 -1.56 0.00 0.00 -0.26 0.00 0.00 64.21 62.90 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 4.94 0.00 -3.51 4.04 5.15 0.32 -4.98 115.26 121.21 1jnj n ASN 21 Ca 0.17 0.00 -0.04 0.00 -0.60 0.00 0.00 54.58 54.11 1jnj n ASN 21 Cb 0.36 0.00 -0.06 0.00 -0.53 0.00 0.00 39.78 39.55 1jnj n ASN 21 CO 0.00 0.00 0.00 0.12 1.40 0.00 0.00 177.26 178.78 1jnj s PHE 22 N 2.90 -1.09 -0.12 1.20 2.19 -1.26 -3.99 117.98 117.80 1jnj s PHE 22 Ca 0.00 1.66 -0.05 0.00 0.33 0.00 0.00 56.93 58.87 1jnj s PHE 22 Cb 0.00 0.44 -0.04 0.00 -1.31 0.00 0.00 43.02 42.11 1jnj s PHE 22 CO 0.00 -0.64 0.06 -1.17 1.83 0.00 0.00 175.22 175.30 1jnj s LEU 23 N 2.72 3.89 -0.32 6.12 2.96 -0.04 -0.99 118.68 133.02 1jnj s LEU 23 Ca 0.04 0.23 -0.02 0.00 -0.22 0.00 0.00 54.13 54.15 1jnj s LEU 23 Cb -0.13 -1.93 0.11 0.00 0.50 0.00 0.00 46.19 44.74 1jnj s LEU 23 CO -0.16 0.33 0.15 0.20 -1.32 0.00 0.00 176.35 175.55 1jnj s ASN 24 N -0.58 3.47 -0.16 3.68 0.01 0.02 -1.11 114.94 120.27 1jnj s ASN 24 Ca 0.11 -1.63 -0.28 0.00 -0.71 0.00 0.00 52.86 50.34 1jnj s ASN 24 Cb -0.12 -0.47 -0.01 0.00 0.41 0.00 0.00 41.25 41.07 1jnj s ASN 24 CO 0.02 -0.39 0.96 0.00 -1.51 0.00 0.00 177.10 176.18 1jnj s TYR 26 N 2.37 1.44 -0.01 0.00 5.04 -1.10 -0.74 117.35 124.34 1jnj s TYR 26 Ca 0.44 -0.58 0.05 0.00 -2.44 0.00 0.00 57.07 54.54 1jnj s TYR 26 Cb -0.17 -1.10 -0.01 0.00 0.35 0.00 0.00 41.96 41.03 1jnj s TYR 26 CO 0.13 -0.33 -0.18 0.08 -1.34 0.00 0.00 175.55 173.91 1jnj s VAL 27 N 0.92 1.39 0.36 3.14 1.01 -1.21 -0.74 120.40 125.27 1jnj s VAL 27 Ca -0.10 -0.76 -0.11 0.00 0.00 0.00 0.00 61.98 61.01 1jnj s VAL 27 Cb -0.15 -1.16 0.05 0.00 0.00 0.00 0.00 36.38 35.12 1jnj s VAL 27 CO 0.01 0.39 0.68 -1.54 0.00 0.00 0.00 175.10 174.64 1jnj n SER 28 N 2.63 -1.98 0.00 3.32 3.41 -0.25 -3.16 113.62 117.60 1jnj n SER 28 Ca -0.15 -2.55 0.00 0.00 -0.26 0.00 0.00 58.87 55.91 1jnj n SER 28 Cb 0.54 3.34 0.00 0.00 -0.26 0.00 0.00 64.21 67.83 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 -0.51 2.59 3.79 5.00 0.00 -1.24 -0.49 105.19 114.34 1jnj n GLY 29 Ca -0.06 -0.07 -0.29 0.00 0.00 0.00 0.00 46.02 45.59 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 -1.21 1.96 -0.06 1.61 -0.12 -1.24 -4.58 117.98 114.33 1jnj s PHE 30 Ca 0.00 0.67 -0.29 0.00 -0.05 0.00 0.00 56.93 57.25 1jnj s PHE 30 Cb 0.00 -3.57 0.10 0.00 -0.63 0.00 0.00 43.02 38.92 1jnj s PHE 30 CO 0.00 -2.68 0.83 -3.38 -0.05 0.00 0.00 175.22 169.94 1jnj s HIS 31 N -3.37 -0.48 0.00 3.49 -3.43 -1.25 -2.22 115.29 108.03 1jnj s HIS 31 Ca 0.67 0.68 0.00 0.00 -0.80 0.00 0.00 55.06 55.61 1jnj s HIS 31 Cb -0.11 0.47 0.00 0.00 -1.43 0.00 0.00 32.58 31.50 1jnj s HIS 31 CO 0.54 -0.52 0.00 -0.35 -2.00 0.00 0.00 174.74 172.41 1jnj n PRO 32 N 0.48 3.59 -0.63 -0.38 -0.04 -1.26 -4.32 135.00 132.44 1jnj n PRO 32 Ca -0.13 0.00 -0.08 0.00 -0.04 0.00 0.00 63.50 63.25 1jnj n PRO 32 Cb 0.59 0.00 0.15 0.00 -0.04 0.00 0.00 33.50 34.20 1jnj n PRO 32 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 1jnj n SER 33 N 0.00 3.52 -3.89 3.54 3.41 -1.26 -4.73 113.62 114.21 1jnj n SER 33 Ca 0.00 -2.78 -0.29 0.00 -0.26 0.00 0.00 58.87 55.54 1jnj n SER 33 Cb 0.00 -0.66 -0.13 0.00 -0.26 0.00 0.00 64.21 63.15 1jnj n SER 33 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1jnj s ASP 34 N -0.35 4.33 0.04 4.04 2.15 -1.26 -5.07 116.67 120.55 1jnj s ASP 34 Ca 0.32 -3.24 0.02 0.00 0.43 0.00 0.00 52.55 50.08 1jnj s ASP 34 Cb 0.26 -1.54 -0.02 0.00 -0.30 0.00 0.00 42.92 41.31 1jnj s ASP 34 CO 0.07 -0.19 -0.08 -0.51 -0.17 0.00 0.00 175.17 174.30 1jnj s ILE 35 N -0.58 0.56 -0.19 4.11 2.07 -1.26 -0.59 121.20 125.31 1jnj s ILE 35 Ca 0.20 -0.96 -0.01 0.00 -1.41 0.00 0.00 60.65 58.47 1jnj s ILE 35 Cb -0.18 -0.60 0.01 0.00 0.13 0.00 0.00 42.46 41.81 1jnj s ILE 35 CO -0.06 -0.29 -0.13 -1.61 -1.91 0.00 0.00 174.94 170.94 1jnj s GLU 36 N -1.36 3.18 -0.40 3.50 2.02 -0.25 -4.97 118.70 120.43 1jnj s GLU 36 Ca -0.08 -0.73 0.07 0.00 0.02 0.00 0.00 54.97 54.25 1jnj s GLU 36 Cb -0.09 -2.76 0.23 0.00 0.10 0.00 0.00 34.13 31.62 1jnj s GLU 36 CO 0.00 -0.17 0.49 0.28 0.02 0.00 0.00 175.26 175.88 1jnj n VAL 37 N 4.61 -0.77 -2.36 2.63 0.31 -1.26 -2.09 118.33 119.41 1jnj n VAL 37 Ca -0.20 -3.91 -0.43 0.00 -0.01 0.00 0.00 64.34 59.80 1jnj n VAL 37 Cb 0.51 -1.90 -0.02 0.00 -0.91 0.00 0.00 33.84 31.51 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 -0.96 6.91 0.11 4.52 1.11 -1.26 -4.81 116.67 122.28 1jnj s ASP 38 Ca 0.35 1.78 -0.30 0.00 0.18 0.00 0.00 52.55 54.56 1jnj s ASP 38 Cb 0.14 -2.54 -0.06 0.00 1.07 0.00 0.00 42.92 41.54 1jnj s ASP 38 CO -0.13 -0.78 1.02 -0.76 1.18 0.00 0.00 175.17 175.71 1jnj s LEU 39 N 3.50 4.47 -0.07 1.23 1.02 -1.26 -1.27 118.68 126.30 1jnj s LEU 39 Ca 0.58 1.87 -0.03 0.00 0.02 0.00 0.00 54.13 56.57 1jnj s LEU 39 Cb -0.24 -3.59 0.04 0.00 0.02 0.00 0.00 46.19 42.42 1jnj s LEU 39 CO 0.17 -0.17 0.12 -0.22 0.02 0.00 0.00 176.35 176.27 1jnj s LEU 40 N 0.16 0.06 0.00 1.79 1.98 -0.34 -1.56 118.68 120.77 1jnj s LEU 40 Ca 0.49 0.23 0.00 0.00 -2.89 0.00 0.00 54.13 51.97 1jnj s LEU 40 Cb -0.25 0.12 0.00 0.00 0.66 0.00 0.00 46.19 46.72 1jnj s LEU 40 CO 0.31 -0.24 0.00 0.29 -1.89 0.00 0.00 176.35 174.82 1jnj n LYS 41 N 5.24 3.32 -0.20 1.98 5.02 -0.11 -1.29 118.16 132.11 1jnj n LYS 41 Ca -0.06 0.00 -0.07 0.00 -2.02 0.00 0.00 58.31 56.16 1jnj n LYS 41 Cb 0.50 0.00 0.03 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 0.74 0.00 4.39 7.08 -1.86 -3.42 115.58 122.51 1jnj h ASN 42 Ca 0.00 -0.11 -0.07 0.00 -3.08 0.00 0.00 56.30 53.04 1jnj h ASN 42 Cb 0.00 -0.19 -0.07 0.00 -2.08 0.00 0.00 38.32 35.98 1jnj h ASN 42 CO 0.00 0.64 -0.14 0.61 -2.08 0.00 0.00 177.43 176.45 1jnj n GLY 43 N -0.99 0.09 2.87 9.14 0.00 -1.26 -5.09 105.19 109.95 1jnj n GLY 43 Ca 0.03 -0.01 -0.22 0.00 0.00 0.00 0.00 46.02 45.82 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 0.01 0.92 0.37 1.61 2.12 -1.26 -5.14 118.70 117.33 1jnj s GLU 44 Ca 0.01 -0.09 -0.26 0.00 0.36 0.00 0.00 54.97 55.00 1jnj s GLU 44 Cb 0.04 -1.02 -0.09 0.00 0.26 0.00 0.00 34.13 33.32 1jnj s GLU 44 CO -0.01 -0.16 1.09 0.50 -0.54 0.00 0.00 175.26 176.14 1jnj s ARG 45 N 1.31 4.25 0.07 4.30 3.52 -1.26 -0.94 118.95 130.20 1jnj s ARG 45 Ca -0.05 1.67 -0.31 0.00 -0.13 0.00 0.00 55.73 56.92 1jnj s ARG 45 Cb -0.14 -2.74 -0.07 0.00 -1.56 0.00 0.00 34.95 30.45 1jnj s ARG 45 CO -0.02 -0.10 1.40 0.42 -0.81 0.00 0.00 175.30 176.18 1jnj s ILE 46 N -1.47 3.49 -0.17 4.11 -1.09 -0.60 -4.93 121.20 120.54 1jnj s ILE 46 Ca 0.54 1.00 -0.24 0.00 -2.23 0.00 0.00 60.65 59.73 1jnj s ILE 46 Cb -0.27 -3.64 -0.23 0.00 -1.58 0.00 0.00 42.46 36.74 1jnj s ILE 46 CO 0.34 0.04 0.48 -0.33 -1.23 0.00 0.00 174.94 174.24 1jnj h GLU 47 N 7.28 0.04 -2.75 2.79 5.08 -1.94 -3.40 114.58 121.67 1jnj h GLU 47 Ca -0.41 -0.06 -0.68 0.00 -1.00 0.00 0.00 59.36 57.22 1jnj h GLU 47 Cb 1.20 0.02 -0.05 0.00 0.50 0.00 0.00 28.75 30.42 1jnj h GLU 47 CO 0.88 1.03 2.93 1.17 -1.00 0.00 0.00 179.01 184.02 1jnj n LYS 48 N -4.43 3.99 -2.88 2.33 0.00 -1.26 -4.92 118.16 111.00 1jnj n LYS 48 Ca -0.23 -2.72 -0.40 0.00 0.00 0.00 0.00 58.31 54.97 1jnj n LYS 48 Cb 0.64 -2.67 -0.05 0.00 0.00 0.00 0.00 35.03 32.95 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 0.49 4.54 0.28 3.15 1.01 -1.26 -4.45 120.40 124.16 1jnj s VAL 49 Ca 0.62 1.83 0.07 0.00 0.00 0.00 0.00 61.98 64.51 1jnj s VAL 49 Cb 0.20 -4.21 -0.06 0.00 0.00 0.00 0.00 36.38 32.31 1jnj s VAL 49 CO -0.08 0.39 -0.08 -0.70 0.00 0.00 0.00 175.10 174.63 1jnj s GLU 50 N -0.32 1.58 0.20 2.72 2.12 -0.27 -5.03 118.70 119.70 1jnj s GLU 50 Ca 0.41 -1.80 -0.17 0.00 0.36 0.00 0.00 54.97 53.78 1jnj s GLU 50 Cb -0.22 -1.26 0.02 0.00 0.26 0.00 0.00 34.13 32.93 1jnj s GLU 50 CO 0.27 0.07 0.52 -3.38 -0.54 0.00 0.00 175.26 172.20 1jnj s HIS 51 N -2.93 -0.06 0.92 5.30 -3.43 -1.26 -1.05 115.29 112.77 1jnj s HIS 51 Ca 0.29 -0.29 -0.14 0.00 -0.80 0.00 0.00 55.06 54.13 1jnj s HIS 51 Cb 0.03 0.37 0.15 0.00 -1.43 0.00 0.00 32.58 31.70 1jnj s HIS 51 CO 0.12 -0.93 1.22 -1.54 -2.00 0.00 0.00 174.74 171.62 1jnj s SER 52 N -2.89 3.49 0.94 7.38 1.04 -0.21 -5.00 113.70 118.46 1jnj s SER 52 Ca 0.11 0.60 -0.11 0.00 0.48 0.00 0.00 55.95 57.03 1jnj s SER 52 Cb -0.01 -0.90 0.16 0.00 0.10 0.00 0.00 66.02 65.37 1jnj s SER 52 CO -0.01 -2.53 1.12 -0.62 0.98 0.00 0.00 173.24 172.18 1jnj s ASP 53 N -4.55 2.74 -0.44 7.02 2.15 -1.26 -4.71 116.67 117.62 1jnj s ASP 53 Ca 0.68 2.01 -0.28 0.00 0.43 0.00 0.00 52.55 55.39 1jnj s ASP 53 Cb -0.09 -2.50 -0.02 0.00 -0.30 0.00 0.00 42.92 40.01 1jnj s ASP 53 CO 0.52 -3.19 1.85 -0.22 -0.17 0.00 0.00 175.17 173.96 1jnj s LEU 54 N -6.64 3.43 -0.95 -1.34 1.98 -1.26 -4.63 118.68 109.26 1jnj s LEU 54 Ca 0.66 0.96 -0.01 0.00 -2.89 0.00 0.00 54.13 52.85 1jnj s LEU 54 Cb -0.22 -3.12 0.31 0.00 0.66 0.00 0.00 46.19 43.82 1jnj s LEU 54 CO 0.59 -2.00 1.51 -0.24 -1.89 0.00 0.00 176.35 174.32 1jnj n SER 55 N 11.42 6.37 -4.66 3.68 2.88 -0.09 -4.96 113.62 128.25 1jnj n SER 55 Ca 0.23 -3.58 -0.42 0.00 -1.33 0.00 0.00 58.87 53.77 1jnj n SER 55 Cb 0.49 -1.08 -0.03 0.00 -0.75 0.00 0.00 64.21 62.84 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 -3.55 1.74 0.43 0.66 -0.71 -1.26 -4.06 117.98 111.22 1jnj s PHE 56 Ca 0.38 -0.04 -0.24 0.00 -1.04 0.00 0.00 56.93 55.98 1jnj s PHE 56 Cb 0.15 -4.03 -0.08 0.00 -1.21 0.00 0.00 43.02 37.85 1jnj s PHE 56 CO -0.04 -4.46 1.22 0.45 -1.34 0.00 0.00 175.22 171.05 1jnj s SER 57 N 3.72 6.24 0.38 1.98 0.15 -1.26 -4.89 113.70 120.01 1jnj s SER 57 Ca 0.79 2.46 0.27 0.00 0.70 0.00 0.00 55.95 60.17 1jnj s SER 57 Cb -0.37 -2.62 1.25 0.00 -1.71 0.00 0.00 66.02 62.58 1jnj s SER 57 CO 0.34 -0.88 1.82 0.11 1.20 0.00 0.00 173.24 175.83 1jnj h LYS 58 N 2.36 0.00 -1.97 5.44 1.57 -1.92 -2.95 116.57 119.11 1jnj h LYS 58 Ca -0.49 0.00 -0.15 0.00 -1.87 0.00 0.00 60.65 58.14 1jnj h LYS 58 Cb 1.25 0.00 -0.06 0.00 0.08 0.00 0.00 32.23 33.50 1jnj h LYS 58 CO 0.61 0.00 -0.13 -0.25 -0.57 0.00 0.00 179.45 179.12 1jnj n ASP 59 N -2.51 5.46 -3.28 0.86 8.00 -1.26 -4.84 116.55 118.98 1jnj n ASP 59 Ca 0.00 -2.55 -0.27 0.00 0.71 0.00 0.00 54.79 52.69 1jnj n ASP 59 Cb 0.19 -1.27 0.03 0.00 -0.02 0.00 0.00 41.12 40.04 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 1.84 -2.75 -3.28 1.24 7.02 -1.14 -5.03 117.44 115.34 1jnj n TRP 60 Ca 0.26 1.14 -0.01 0.00 -1.02 0.00 0.00 57.50 57.87 1jnj n TRP 60 Cb 0.71 -2.41 0.00 0.00 -2.42 0.00 0.00 31.31 27.19 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 -0.07 -0.10 -3.59 -0.99 2.88 -1.13 -4.97 113.62 105.65 1jnj n SER 61 Ca -0.02 -1.10 -0.01 0.00 -1.33 0.00 0.00 58.87 56.41 1jnj n SER 61 Cb 0.59 0.18 -0.04 0.00 -0.75 0.00 0.00 64.21 64.19 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 -7.01 -1.16 0.23 0.66 5.36 -0.94 -3.99 117.98 111.13 1jnj s PHE 62 Ca 0.01 2.03 -0.22 0.00 -0.96 0.00 0.00 56.93 57.79 1jnj s PHE 62 Cb -0.00 0.70 0.05 0.00 -0.34 0.00 0.00 43.02 43.43 1jnj s PHE 62 CO 0.01 -0.58 0.89 1.52 -1.46 0.00 0.00 175.22 175.60 1jnj s TYR 63 N 2.69 -0.05 -0.25 10.12 -0.85 -1.26 -3.63 117.35 124.12 1jnj s TYR 63 Ca -0.05 -0.38 -0.27 0.00 -0.52 0.00 0.00 57.07 55.85 1jnj s TYR 63 Cb -0.10 0.71 0.14 0.00 0.38 0.00 0.00 41.96 43.09 1jnj s TYR 63 CO -0.19 -1.08 1.13 -0.48 -1.52 0.00 0.00 175.55 173.41 1jnj s LEU 64 N -3.06 -0.30 -0.16 -3.49 2.34 -1.19 -0.91 118.68 111.91 1jnj s LEU 64 Ca 0.15 0.48 -0.07 0.00 0.06 0.00 0.00 54.13 54.75 1jnj s LEU 64 Cb -0.03 1.64 -0.04 0.00 -0.56 0.00 0.00 46.19 47.20 1jnj s LEU 64 CO 0.06 -0.18 0.08 -0.22 -1.06 0.00 0.00 176.35 175.03 1jnj s LEU 65 N -0.39 3.93 -0.37 1.48 0.20 -1.26 -3.36 118.68 118.91 1jnj s LEU 65 Ca 0.03 0.18 0.01 0.00 0.69 0.00 0.00 54.13 55.04 1jnj s LEU 65 Cb -0.03 -1.98 0.12 0.00 -0.43 0.00 0.00 46.19 43.87 1jnj s LEU 65 CO -0.06 0.25 0.16 -0.31 -0.29 0.00 0.00 176.35 176.10 1jnj s TYR 66 N -0.07 1.87 0.29 5.38 1.51 0.08 -1.04 117.35 125.36 1jnj s TYR 66 Ca 0.07 -2.08 0.11 0.00 -1.01 0.00 0.00 57.07 54.15 1jnj s TYR 66 Cb -0.12 -1.80 -0.05 0.00 -0.11 0.00 0.00 41.96 39.88 1jnj s TYR 66 CO 0.01 -0.84 -0.09 1.52 -1.11 0.00 0.00 175.55 175.04 1jnj s TYR 67 N 1.02 2.47 0.10 2.71 -0.85 -0.22 -1.94 117.35 120.65 1jnj s TYR 67 Ca 0.14 -0.32 -0.13 0.00 -0.52 0.00 0.00 57.07 56.24 1jnj s TYR 67 Cb -0.21 -1.16 0.02 0.00 0.38 0.00 0.00 41.96 40.99 1jnj s TYR 67 CO -0.12 0.64 0.31 -0.08 -1.52 0.00 0.00 175.55 174.78 1jnj s THR 68 N -2.45 0.10 -1.21 -3.49 -1.32 -0.27 -1.12 115.64 105.89 1jnj s THR 68 Ca 0.31 -0.83 -0.09 0.00 -1.21 0.00 0.00 61.69 59.87 1jnj s THR 68 Cb -0.04 -1.22 0.21 0.00 -1.51 0.00 0.00 72.50 69.93 1jnj s THR 68 CO 0.17 -0.46 1.63 -0.62 -2.21 0.00 0.00 174.62 173.14 1jnj n GLU 69 N -0.11 3.77 -2.59 7.08 1.02 -1.26 -0.86 120.64 127.68 1jnj n GLU 69 Ca -0.16 -3.91 -0.37 0.00 -0.02 0.00 0.00 57.16 52.70 1jnj n GLU 69 Cb 0.63 -2.82 -0.05 0.00 -0.02 0.00 0.00 31.44 29.19 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 -0.28 3.39 -0.28 -0.32 -0.71 -1.26 -4.55 117.98 113.98 1jnj s PHE 70 Ca 0.37 1.68 0.02 0.00 -1.04 0.00 0.00 56.93 57.96 1jnj s PHE 70 Cb 0.04 -3.09 0.06 0.00 -1.21 0.00 0.00 43.02 38.82 1jnj s PHE 70 CO 0.02 -0.43 -0.06 0.99 -1.34 0.00 0.00 175.22 174.40 1jnj s THR 71 N -1.61 2.40 -1.29 -4.49 2.01 -1.26 -0.52 115.64 110.87 1jnj s THR 71 Ca 0.55 -1.65 -0.18 0.00 0.31 0.00 0.00 61.69 60.72 1jnj s THR 71 Cb -0.22 -2.44 0.03 0.00 0.01 0.00 0.00 72.50 69.88 1jnj s THR 71 CO 0.28 -0.11 1.85 -0.81 -0.69 0.00 0.00 174.62 175.14 1jnj n PRO 72 N 4.46 2.83 -1.74 4.92 -0.04 -1.26 -4.84 135.00 139.32 1jnj n PRO 72 Ca -0.12 -2.99 -0.40 0.00 -0.04 0.00 0.00 63.50 59.95 1jnj n PRO 72 Cb 0.42 -3.48 -0.03 0.00 -0.04 0.00 0.00 33.50 30.37 1jnj n PRO 72 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 1jnj s THR 73 N 5.18 3.16 0.00 0.52 -4.23 -1.26 -1.07 115.64 117.93 1jnj s THR 73 Ca 0.55 0.14 0.00 0.00 -1.18 0.00 0.00 61.69 61.20 1jnj s THR 73 Cb 0.05 -3.29 0.00 0.00 1.34 0.00 0.00 72.50 70.61 1jnj s THR 73 CO 0.06 -0.23 0.00 1.21 -0.54 0.00 0.00 174.62 175.12 1jnj n GLU 74 N 8.84 0.00 -1.47 3.99 2.13 -1.26 -0.96 120.64 131.91 1jnj n GLU 74 Ca 0.29 0.00 -0.01 0.00 0.66 0.00 0.00 57.16 58.10 1jnj n GLU 74 Cb 0.50 0.00 0.09 0.00 0.27 0.00 0.00 31.44 32.30 1jnj n GLU 74 CO 0.00 0.00 0.00 1.17 -0.41 0.00 0.00 177.13 177.89 1jnj n LYS 75 N 0.00 1.45 -2.03 5.31 0.00 -1.26 -4.80 118.16 116.84 1jnj n LYS 75 Ca 0.00 -3.07 -0.43 0.00 0.00 0.00 0.00 58.31 54.81 1jnj n LYS 75 Cb 0.00 -1.21 -0.03 0.00 0.00 0.00 0.00 35.03 33.79 1jnj n LYS 75 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.40 177.74 1jnj s ASP 76 N -2.99 5.98 0.37 3.14 -1.08 -0.13 -4.97 116.67 116.98 1jnj s ASP 76 Ca 0.37 1.33 -0.21 0.00 -0.52 0.00 0.00 52.55 53.52 1jnj s ASP 76 Cb 0.38 -2.53 -0.10 0.00 -1.46 0.00 0.00 42.92 39.21 1jnj s ASP 76 CO -0.08 -1.64 0.89 -0.70 0.52 0.00 0.00 175.17 174.16 1jnj s GLU 77 N 5.50 4.26 -0.01 4.34 2.56 -1.26 -4.43 118.70 129.66 1jnj s GLU 77 Ca 0.78 1.05 0.05 0.00 0.00 0.00 0.00 54.97 56.85 1jnj s GLU 77 Cb -0.22 -2.42 -0.01 0.00 2.00 0.00 0.00 34.13 33.47 1jnj s GLU 77 CO 0.33 0.11 -0.17 0.71 -0.56 0.00 0.00 175.26 175.68 1jnj s TYR 78 N -1.97 1.52 0.26 5.30 1.51 -1.26 -2.51 117.35 120.20 1jnj s TYR 78 Ca 0.56 -0.29 -0.07 0.00 -1.01 0.00 0.00 57.07 56.26 1jnj s TYR 78 Cb -0.12 -0.97 -0.01 0.00 -0.11 0.00 0.00 41.96 40.75 1jnj s TYR 78 CO 0.17 -0.02 0.38 0.00 -1.11 0.00 0.00 175.55 174.97 1jnj s ALA 79 N -0.43 0.43 -0.09 3.71 0.00 -0.41 -3.13 121.76 121.84 1jnj s ALA 79 Ca 0.06 -1.28 0.04 0.00 0.00 0.00 0.00 51.96 50.79 1jnj s ALA 79 Cb -0.07 1.18 -0.00 0.00 0.00 0.00 0.00 23.12 24.23 1jnj s ALA 79 CO -0.00 -0.77 -0.23 0.00 0.00 0.00 0.00 175.76 174.75 1jnj s ARG 81 N 0.24 4.25 -0.29 0.00 3.52 -0.40 -2.61 118.95 123.66 1jnj s ARG 81 Ca -0.15 2.29 -0.02 0.00 -0.13 0.00 0.00 55.73 57.73 1jnj s ARG 81 Cb -0.17 -3.01 0.10 0.00 -1.56 0.00 0.00 34.95 30.31 1jnj s ARG 81 CO 0.07 -0.31 0.10 0.08 -0.81 0.00 0.00 175.30 174.43 1jnj s VAL 82 N -1.15 0.66 -0.39 7.11 1.01 -0.25 -4.27 120.40 123.13 1jnj s VAL 82 Ca 0.51 -1.19 0.01 0.00 0.00 0.00 0.00 61.98 61.31 1jnj s VAL 82 Cb -0.41 -1.47 0.14 0.00 0.00 0.00 0.00 36.38 34.63 1jnj s VAL 82 CO 0.55 -0.64 0.22 0.21 0.00 0.00 0.00 175.10 175.44 1jnj s ASN 83 N 1.73 3.32 0.66 3.32 3.84 -0.89 -0.85 114.94 126.07 1jnj s ASN 83 Ca 0.08 -2.35 -0.14 0.00 0.21 0.00 0.00 52.86 50.66 1jnj s ASN 83 Cb -0.17 -0.70 -0.00 0.00 -0.55 0.00 0.00 41.25 39.83 1jnj s ASN 83 CO -0.26 -0.30 1.09 -2.28 -2.79 0.00 0.00 177.10 172.56 1jnj s HIS 84 N 0.78 2.78 0.40 0.43 5.65 -1.26 -1.10 115.29 122.97 1jnj s HIS 84 Ca 0.17 1.53 0.15 0.00 0.25 0.00 0.00 55.06 57.16 1jnj s HIS 84 Cb -0.23 -3.08 1.01 0.00 -1.18 0.00 0.00 32.58 29.10 1jnj s HIS 84 CO -0.01 -1.48 1.84 -0.24 -0.65 0.00 0.00 174.74 174.20 1jnj h VAL 85 N -0.05 0.69 0.00 0.89 3.04 -1.22 -0.63 116.25 118.96 1jnj h VAL 85 Ca -0.46 -0.16 0.00 0.00 -1.01 0.00 0.00 66.70 65.06 1jnj h VAL 85 Cb 1.23 0.17 0.00 0.00 -2.01 0.00 0.00 31.29 30.68 1jnj h VAL 85 CO 0.55 0.09 -0.01 1.07 -1.01 0.00 0.00 177.57 178.26 1jnj n THR 86 N -4.55 0.62 -2.10 3.17 5.66 -1.26 -4.62 114.28 111.20 1jnj n THR 86 Ca 0.20 -0.30 -0.43 0.00 -3.05 0.00 0.00 64.05 60.47 1jnj n THR 86 Cb 0.67 -0.58 -0.03 0.00 -1.55 0.00 0.00 70.33 68.84 1jnj n THR 86 CO 0.00 0.00 0.00 -0.76 -3.05 0.00 0.00 175.07 171.26 1jnj s LEU 87 N -4.59 3.67 0.00 1.09 1.02 -0.25 -4.86 118.68 114.76 1jnj s LEU 87 Ca 0.10 1.36 0.07 0.00 0.02 0.00 0.00 54.13 55.68 1jnj s LEU 87 Cb 0.12 -3.53 0.40 0.00 0.02 0.00 0.00 46.19 43.20 1jnj s LEU 87 CO 0.60 -1.49 1.24 -1.20 0.02 0.00 0.00 176.35 175.52 1jnj n SER 88 N 9.33 0.00 -3.67 2.29 7.64 -1.26 -4.61 113.62 123.33 1jnj n SER 88 Ca 0.20 -1.76 -0.13 0.00 1.01 0.00 0.00 58.87 58.20 1jnj n SER 88 Cb 0.46 0.00 -0.13 0.00 -1.01 0.00 0.00 64.21 63.54 1jnj n SER 88 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1jnj s GLN 89 N -2.00 0.18 -0.42 1.43 -2.07 -1.26 -5.13 119.66 110.39 1jnj s GLN 89 Ca 0.10 0.74 -0.29 0.00 -1.82 0.00 0.00 55.36 54.10 1jnj s GLN 89 Cb 0.05 -0.01 0.01 0.00 -1.09 0.00 0.00 33.01 31.97 1jnj s GLN 89 CO 0.08 -0.26 1.33 -1.25 -1.32 0.00 0.00 175.29 173.86 1jnj s PRO 90 N 2.23 3.65 -0.81 9.60 0.04 -1.26 -4.86 135.00 143.59 1jnj s PRO 90 Ca -0.01 0.86 -0.24 0.00 0.04 0.00 0.00 61.00 61.66 1jnj s PRO 90 Cb -0.12 -3.98 0.06 0.00 0.04 0.00 0.00 34.50 30.50 1jnj s PRO 90 CO -0.09 -1.47 1.22 0.15 0.04 0.00 0.00 177.00 176.85 1jnj s LYS 91 N 4.73 3.31 -1.44 4.56 1.02 -0.03 -4.85 119.74 127.05 1jnj s LYS 91 Ca 0.57 -0.79 -0.10 0.00 0.02 0.00 0.00 55.97 55.67 1jnj s LYS 91 Cb -0.12 -4.56 0.05 0.00 -0.52 0.00 0.00 37.83 32.68 1jnj s LYS 91 CO 0.31 -2.03 2.39 -0.89 -0.92 0.00 0.00 175.35 174.21 1jnj n ILE 92 N 6.27 4.27 -3.15 2.17 2.08 -1.26 -1.10 119.36 128.65 1jnj n ILE 92 Ca 0.11 -3.48 -0.38 0.00 0.56 0.00 0.00 62.75 59.56 1jnj n ILE 92 Cb 0.49 -2.44 -0.06 0.00 -0.75 0.00 0.00 39.64 36.87 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 1.36 4.60 0.91 1.39 1.01 -1.07 -4.83 120.40 123.76 1jnj s VAL 93 Ca 0.53 1.34 -0.11 0.00 0.00 0.00 0.00 61.98 63.74 1jnj s VAL 93 Cb 0.15 -3.94 0.14 0.00 0.00 0.00 0.00 36.38 32.72 1jnj s VAL 93 CO -0.06 0.43 1.10 -1.59 0.00 0.00 0.00 175.10 174.98 1jnj s LYS 94 N -1.41 1.14 0.00 2.72 -2.85 -1.26 -2.08 119.74 115.99 1jnj s LYS 94 Ca 0.35 1.12 0.00 0.00 -1.00 0.00 0.00 55.97 56.44 1jnj s LYS 94 Cb -0.19 -1.77 0.00 0.00 -2.06 0.00 0.00 37.83 33.80 1jnj s LYS 94 CO 0.22 -2.41 0.02 1.87 0.10 0.00 0.00 175.35 175.15 1jnj n TRP 95 N -4.04 0.00 -3.30 1.78 -0.00 -1.18 -4.75 117.44 105.95 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 0.54 0.00 0.00 0.00 -0.00 0.00 0.00 31.31 31.85 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 -0.09 0.00 -3.60 5.87 2.03 -1.26 -4.95 116.55 114.54 1jnj n ASP 96 Ca 0.00 0.00 -0.02 0.00 0.52 0.00 0.00 54.79 55.29 1jnj n ASP 96 Cb 0.00 0.00 -0.05 0.00 -0.72 0.00 0.00 41.12 40.35 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 -0.61 0.54 0.38 -0.67 1.70 -1.26 -4.92 118.95 114.10 1jnj s ARG 97 Ca 0.00 1.25 0.14 0.00 -0.47 0.00 0.00 55.73 56.65 1jnj s ARG 97 Cb 0.00 0.64 0.98 0.00 -0.57 0.00 0.00 34.95 36.00 1jnj s ARG 97 CO 0.00 -0.17 1.80 0.22 -1.08 0.00 0.00 175.30 176.08 1jnj h ASP 98 N 7.65 0.54 0.00 -2.89 3.58 -1.94 -3.50 116.42 119.86 1jnj h ASP 98 Ca -0.20 0.07 0.00 0.00 0.42 0.00 0.00 57.03 57.32 1jnj h ASP 98 Cb 1.13 -0.02 0.00 0.00 1.72 0.00 0.00 39.33 42.16 1jnj h ASP 98 CO 0.11 0.17 0.00 0.80 -2.88 0.00 0.00 179.24 177.45