#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 3.05 -3.26 2.02 2.08 -1.26 -4.73 119.36 117.27 1jnj n ILE 1 Ca 0.00 -2.29 -0.36 0.00 0.56 0.00 0.00 62.75 60.65 1jnj n ILE 1 Cb 0.00 -1.51 -0.03 0.00 -0.75 0.00 0.00 39.64 37.35 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 0.76 3.48 -1.98 0.38 6.02 -1.26 -4.84 117.38 119.94 1jnj n GLN 2 Ca 0.40 -4.58 -0.42 0.00 -0.01 0.00 0.00 57.00 52.38 1jnj n GLN 2 Cb 0.59 -2.41 -0.03 0.00 1.02 0.00 0.00 30.24 29.41 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 -2.41 3.97 0.18 -1.09 0.52 -1.26 -4.95 118.95 113.91 1jnj s ARG 3 Ca 0.34 2.04 -0.31 0.00 -0.52 0.00 0.00 55.73 57.28 1jnj s ARG 3 Cb 0.06 -4.05 -0.09 0.00 0.52 0.00 0.00 34.95 31.39 1jnj s ARG 3 CO 0.02 -1.09 1.42 0.99 0.02 0.00 0.00 175.30 176.65 1jnj s THR 4 N 4.77 2.99 0.10 0.02 2.01 -1.26 -4.32 115.64 119.95 1jnj s THR 4 Ca 0.76 0.76 -0.30 0.00 0.31 0.00 0.00 61.69 63.22 1jnj s THR 4 Cb -0.31 -3.49 -0.06 0.00 0.01 0.00 0.00 72.50 68.64 1jnj s THR 4 CO 0.31 0.09 1.20 -2.16 -0.69 0.00 0.00 174.62 173.37 1jnj s PRO 5 N 0.44 4.45 -0.30 4.92 0.04 -1.26 -4.35 135.00 138.95 1jnj s PRO 5 Ca 0.62 1.80 -0.19 0.00 0.04 0.00 0.00 61.00 63.28 1jnj s PRO 5 Cb -0.39 -3.31 -0.02 0.00 0.04 0.00 0.00 34.50 30.82 1jnj s PRO 5 CO 0.36 -0.20 0.55 0.21 0.04 0.00 0.00 177.00 177.96 1jnj s LYS 6 N 0.67 3.90 -0.14 4.56 2.20 -0.05 -4.95 119.74 125.92 1jnj s LYS 6 Ca 0.57 0.18 -0.09 0.00 -0.36 0.00 0.00 55.97 56.28 1jnj s LYS 6 Cb -0.30 -3.72 -0.04 0.00 -1.51 0.00 0.00 37.83 32.25 1jnj s LYS 6 CO 0.31 -0.50 0.15 0.42 -0.36 0.00 0.00 175.35 175.38 1jnj s ILE 7 N 2.43 5.45 -0.41 5.43 -1.09 -1.26 -1.20 121.20 130.55 1jnj s ILE 7 Ca 0.22 0.24 0.04 0.00 -2.23 0.00 0.00 60.65 58.92 1jnj s ILE 7 Cb -0.15 -3.44 0.17 0.00 -1.58 0.00 0.00 42.46 37.45 1jnj s ILE 7 CO 0.11 0.55 0.37 0.00 -1.23 0.00 0.00 174.94 174.75 1jnj s GLN 8 N -0.51 0.83 0.14 2.79 0.00 -0.15 -5.02 119.66 117.75 1jnj s GLN 8 Ca 0.13 -1.68 -0.30 0.00 -0.00 0.00 0.00 55.36 53.51 1jnj s GLN 8 Cb -0.12 -1.12 -0.07 0.00 0.00 0.00 0.00 33.01 31.70 1jnj s GLN 8 CO 0.02 -1.33 1.07 0.08 0.00 0.00 0.00 175.29 175.14 1jnj s VAL 9 N 0.51 4.06 0.24 3.63 1.01 -1.26 -3.62 120.40 124.97 1jnj s VAL 9 Ca 0.28 1.72 0.12 0.00 0.00 0.00 0.00 61.98 64.10 1jnj s VAL 9 Cb -0.04 -4.10 -0.05 0.00 0.00 0.00 0.00 36.38 32.20 1jnj s VAL 9 CO -0.12 0.27 -0.21 -0.31 0.00 0.00 0.00 175.10 174.72 1jnj s TYR 10 N -0.01 2.27 -0.11 5.22 2.02 -0.24 -4.98 117.35 121.52 1jnj s TYR 10 Ca 0.50 -0.35 0.03 0.00 -0.37 0.00 0.00 57.07 56.87 1jnj s TYR 10 Cb -0.28 -1.04 0.01 0.00 -0.40 0.00 0.00 41.96 40.25 1jnj s TYR 10 CO 0.33 0.61 -0.19 -1.54 -1.57 0.00 0.00 175.55 173.19 1jnj s SER 11 N -3.15 2.69 -0.03 2.29 1.04 -1.26 -1.59 113.70 113.69 1jnj s SER 11 Ca 0.26 -0.49 -0.07 0.00 0.48 0.00 0.00 55.95 56.13 1jnj s SER 11 Cb -0.06 -1.23 -0.04 0.00 0.10 0.00 0.00 66.02 64.80 1jnj s SER 11 CO 0.12 0.08 0.42 0.03 0.98 0.00 0.00 173.24 174.87 1jnj h ARG 12 N 7.09 -0.24 -6.99 4.02 -0.00 -1.86 -3.42 114.38 112.98 1jnj h ARG 12 Ca -0.27 0.02 -0.46 0.00 -0.50 0.00 0.00 59.98 58.77 1jnj h ARG 12 Cb 1.20 0.05 -0.02 0.00 0.00 0.00 0.00 29.97 31.21 1jnj h ARG 12 CO 0.49 -0.16 0.28 -1.01 0.00 0.00 0.00 179.97 179.58 1jnj s HIS 13 N -2.38 3.34 -0.99 3.04 3.76 -1.26 -4.96 115.29 115.84 1jnj s HIS 13 Ca -0.04 1.50 -0.08 0.00 -0.15 0.00 0.00 55.06 56.30 1jnj s HIS 13 Cb 0.00 -2.77 -0.11 0.00 1.11 0.00 0.00 32.58 30.82 1jnj s HIS 13 CO 0.11 -0.08 3.09 -0.35 -0.85 0.00 0.00 174.74 176.65 1jnj n PRO 14 N -0.67 3.18 -1.18 8.40 -0.04 -1.26 -4.80 135.00 138.63 1jnj n PRO 14 Ca 0.06 -1.99 0.14 0.00 -0.04 0.00 0.00 63.50 61.68 1jnj n PRO 14 Cb 0.54 -2.48 -0.07 0.00 -0.04 0.00 0.00 33.50 31.45 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 2.80 -3.10 -3.63 0.55 0.00 -1.26 -5.03 120.51 110.84 1jnj n ALA 15 Ca 0.63 0.73 -0.02 0.00 0.00 0.00 0.00 53.44 54.79 1jnj n ALA 15 Cb 0.47 -1.27 -0.05 0.00 0.00 0.00 0.00 19.45 18.60 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 -3.87 0.53 -0.46 0.00 2.56 -1.26 -5.10 118.70 111.10 1jnj s GLU 16 Ca 0.00 1.36 -0.31 0.00 0.00 0.00 0.00 54.97 56.01 1jnj s GLU 16 Cb 0.00 0.76 -0.11 0.00 2.00 0.00 0.00 34.13 36.78 1jnj s GLU 16 CO 0.00 -0.23 2.33 0.27 -0.56 0.00 0.00 175.26 177.06 1jnj n ASN 17 N 5.44 2.06 -2.10 -1.70 6.94 -1.26 -1.55 115.26 123.09 1jnj n ASN 17 Ca -0.11 0.11 -0.15 0.00 -0.02 0.00 0.00 54.58 54.41 1jnj n ASN 17 Cb 0.49 -1.34 0.02 0.00 -2.36 0.00 0.00 39.78 36.60 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 6.31 -0.13 2.84 4.83 0.00 -0.25 -4.97 105.19 113.82 1jnj n GLY 18 Ca 0.42 -0.17 -0.14 0.00 0.00 0.00 0.00 46.02 46.13 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 -5.31 0.01 -0.30 1.61 2.36 -0.60 -5.00 119.74 112.51 1jnj s LYS 19 Ca 0.20 0.22 -0.37 0.00 -2.55 0.00 0.00 55.97 53.47 1jnj s LYS 19 Cb -0.09 -0.18 -0.13 0.00 -1.05 0.00 0.00 37.83 36.37 1jnj s LYS 19 CO 0.25 -0.14 2.00 0.43 1.55 0.00 0.00 175.35 179.44 1jnj n SER 20 N 4.01 2.32 -4.42 1.43 7.64 -1.26 -4.42 113.62 118.92 1jnj n SER 20 Ca -0.25 0.72 -0.30 0.00 1.01 0.00 0.00 58.87 60.05 1jnj n SER 20 Cb 0.52 -1.22 -0.07 0.00 -1.01 0.00 0.00 64.21 62.43 1jnj n SER 20 CO 0.00 0.00 0.00 0.21 -3.01 0.00 0.00 175.04 172.24 1jnj s ASN 21 N 5.56 3.55 -0.14 6.43 2.47 0.36 -4.99 114.94 128.18 1jnj s ASN 21 Ca 1.04 -1.71 -0.01 0.00 0.42 0.00 0.00 52.86 52.61 1jnj s ASN 21 Cb -0.94 0.62 0.03 0.00 -1.45 0.00 0.00 41.25 39.51 1jnj s ASN 21 CO 0.56 -0.94 -0.06 -0.36 -3.72 0.00 0.00 177.10 172.58 1jnj s PHE 22 N -3.03 1.54 -0.19 0.43 0.08 -1.26 -0.99 117.98 114.55 1jnj s PHE 22 Ca 0.12 -0.88 -0.04 0.00 0.12 0.00 0.00 56.93 56.25 1jnj s PHE 22 Cb 0.01 -1.25 -0.02 0.00 -0.57 0.00 0.00 43.02 41.19 1jnj s PHE 22 CO 0.08 -0.56 -0.04 -1.17 -0.10 0.00 0.00 175.22 173.43 1jnj s LEU 23 N 1.69 3.03 -0.36 -0.37 2.96 -0.58 -2.20 118.68 122.85 1jnj s LEU 23 Ca 0.03 -0.29 0.04 0.00 -0.22 0.00 0.00 54.13 53.69 1jnj s LEU 23 Cb -0.14 -1.75 0.10 0.00 0.50 0.00 0.00 46.19 44.90 1jnj s LEU 23 CO -0.08 0.06 0.09 0.20 -1.32 0.00 0.00 176.35 175.29 1jnj s ASN 24 N 1.02 4.63 -0.56 3.68 0.02 -0.62 -1.38 114.94 121.73 1jnj s ASN 24 Ca 0.01 -2.25 -0.28 0.00 -1.02 0.00 0.00 52.86 49.32 1jnj s ASN 24 Cb -0.15 -1.56 0.03 0.00 0.02 0.00 0.00 41.25 39.59 1jnj s ASN 24 CO 0.01 -0.36 1.19 0.00 0.02 0.00 0.00 177.10 177.96 1jnj s TYR 26 N 4.91 3.02 0.01 0.00 5.04 -1.24 -1.59 117.35 127.50 1jnj s TYR 26 Ca 0.44 -0.31 0.05 0.00 -2.44 0.00 0.00 57.07 54.81 1jnj s TYR 26 Cb -0.07 -1.96 -0.02 0.00 0.35 0.00 0.00 41.96 40.26 1jnj s TYR 26 CO 0.27 -0.04 -0.15 0.08 -1.34 0.00 0.00 175.55 174.36 1jnj s VAL 27 N 0.37 1.18 0.34 3.14 1.01 -1.22 -0.97 120.40 124.24 1jnj s VAL 27 Ca -0.04 -0.82 -0.15 0.00 0.00 0.00 0.00 61.98 60.97 1jnj s VAL 27 Cb -0.14 -1.02 0.03 0.00 0.00 0.00 0.00 36.38 35.25 1jnj s VAL 27 CO 0.03 0.19 0.70 -0.94 0.00 0.00 0.00 175.10 175.09 1jnj s SER 28 N -0.72 0.02 0.00 3.32 1.04 -0.34 -3.32 113.70 113.71 1jnj s SER 28 Ca 0.04 -1.01 0.00 0.00 0.48 0.00 0.00 55.95 55.46 1jnj s SER 28 Cb -0.07 0.77 0.00 0.00 0.10 0.00 0.00 66.02 66.82 1jnj s SER 28 CO 0.00 -1.49 0.00 0.61 0.98 0.00 0.00 173.24 173.34 1jnj n GLY 29 N -0.50 3.03 3.93 7.32 0.00 -1.10 -0.87 105.19 117.01 1jnj n GLY 29 Ca -0.05 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.70 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 -2.07 2.46 -0.18 1.61 -0.12 -1.23 -4.70 117.98 113.74 1jnj s PHE 30 Ca 0.00 0.38 -0.30 0.00 -0.05 0.00 0.00 56.93 56.95 1jnj s PHE 30 Cb 0.00 -3.43 0.14 0.00 -0.63 0.00 0.00 43.02 39.10 1jnj s PHE 30 CO 0.00 -1.79 1.08 -3.38 -0.05 0.00 0.00 175.22 171.08 1jnj s HIS 31 N -3.44 -0.28 0.00 3.49 -3.43 -1.26 -3.01 115.29 107.36 1jnj s HIS 31 Ca 0.64 0.44 0.00 0.00 -0.80 0.00 0.00 55.06 55.34 1jnj s HIS 31 Cb -0.09 0.47 0.00 0.00 -1.43 0.00 0.00 32.58 31.54 1jnj s HIS 31 CO 0.47 -0.28 0.00 -0.35 -2.00 0.00 0.00 174.74 172.58 1jnj n PRO 32 N 0.55 1.52 -0.30 -0.38 -0.04 -1.26 -4.04 135.00 131.04 1jnj n PRO 32 Ca -0.07 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.39 1jnj n PRO 32 Cb 0.58 0.00 0.11 0.00 -0.04 0.00 0.00 33.50 34.15 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 -0.15 2.64 -3.92 3.54 3.41 -1.26 -4.71 113.62 113.17 1jnj n SER 33 Ca 0.00 -2.33 -0.29 0.00 -0.26 0.00 0.00 58.87 55.99 1jnj n SER 33 Cb 0.00 -0.57 -0.13 0.00 -0.26 0.00 0.00 64.21 63.25 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 -0.12 4.53 0.04 4.04 2.15 -1.26 -5.07 116.67 120.99 1jnj s ASP 34 Ca 0.17 -3.42 0.03 0.00 0.43 0.00 0.00 52.55 49.76 1jnj s ASP 34 Cb 0.13 -1.62 -0.02 0.00 -0.30 0.00 0.00 42.92 41.11 1jnj s ASP 34 CO 0.05 -0.16 -0.09 -0.51 -0.17 0.00 0.00 175.17 174.29 1jnj s ILE 35 N -0.85 0.65 -0.08 4.11 2.07 -1.26 -0.68 121.20 125.15 1jnj s ILE 35 Ca 0.21 -1.08 0.04 0.00 -1.41 0.00 0.00 60.65 58.42 1jnj s ILE 35 Cb -0.15 -0.68 -0.01 0.00 0.13 0.00 0.00 42.46 41.74 1jnj s ILE 35 CO -0.08 -0.32 -0.22 -1.61 -1.91 0.00 0.00 174.94 170.79 1jnj s GLU 36 N -1.53 2.82 -0.41 3.50 2.02 -0.24 -4.96 118.70 119.90 1jnj s GLU 36 Ca -0.08 -0.85 0.04 0.00 0.02 0.00 0.00 54.97 54.10 1jnj s GLU 36 Cb -0.10 -2.28 0.17 0.00 0.10 0.00 0.00 34.13 32.02 1jnj s GLU 36 CO 0.01 0.31 0.39 0.08 0.02 0.00 0.00 175.26 176.07 1jnj s VAL 37 N 0.02 0.00 -0.08 2.63 1.01 -1.26 -1.35 120.40 121.38 1jnj s VAL 37 Ca -0.08 -2.03 -0.30 0.00 0.00 0.00 0.00 61.98 59.57 1jnj s VAL 37 Cb -0.15 -0.95 -0.02 0.00 0.00 0.00 0.00 36.38 35.26 1jnj s VAL 37 CO 0.05 -0.92 1.02 -1.81 0.00 0.00 0.00 175.10 173.44 1jnj s ASP 38 N 0.51 7.26 -0.09 3.32 1.11 -1.26 -4.85 116.67 122.67 1jnj s ASP 38 Ca 0.28 1.58 -0.23 0.00 0.18 0.00 0.00 52.55 54.36 1jnj s ASP 38 Cb -0.03 -2.56 -0.03 0.00 1.07 0.00 0.00 42.92 41.37 1jnj s ASP 38 CO -0.12 -0.42 0.71 -0.76 1.18 0.00 0.00 175.17 175.76 1jnj s LEU 39 N 1.80 4.28 -0.07 1.23 1.02 -1.26 -1.22 118.68 124.46 1jnj s LEU 39 Ca 0.50 1.15 -0.01 0.00 0.02 0.00 0.00 54.13 55.79 1jnj s LEU 39 Cb -0.19 -3.08 0.03 0.00 0.02 0.00 0.00 46.19 42.96 1jnj s LEU 39 CO 0.20 -0.17 -0.02 -0.22 0.02 0.00 0.00 176.35 176.17 1jnj s LEU 40 N 1.08 0.84 0.00 1.79 1.98 -0.22 -1.13 118.68 123.02 1jnj s LEU 40 Ca 0.37 -0.13 0.00 0.00 -2.89 0.00 0.00 54.13 51.48 1jnj s LEU 40 Cb -0.17 -0.51 0.00 0.00 0.66 0.00 0.00 46.19 46.16 1jnj s LEU 40 CO 0.17 -0.15 0.00 0.29 -1.89 0.00 0.00 176.35 174.76 1jnj n LYS 41 N 4.89 3.25 0.29 1.98 4.01 -0.31 -0.43 118.16 131.83 1jnj n LYS 41 Ca -0.12 0.00 0.15 0.00 -0.51 0.00 0.00 58.31 57.84 1jnj n LYS 41 Cb 0.50 0.00 0.85 0.00 -0.51 0.00 0.00 35.03 35.87 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 0.00 0.00 4.39 7.08 -1.85 -3.43 115.58 121.77 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 0.00 0.00 0.00 -2.08 0.00 0.00 38.32 36.24 1jnj h ASN 42 CO 0.00 0.06 0.00 0.61 -2.08 0.00 0.00 177.43 176.02 1jnj n GLY 43 N -0.81 0.04 3.80 9.14 0.00 -1.26 -5.04 105.19 111.06 1jnj n GLY 43 Ca -0.02 -0.06 -0.35 0.00 0.00 0.00 0.00 46.02 45.59 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 -1.23 4.37 0.16 1.61 2.56 -1.26 -5.06 118.70 119.84 1jnj s GLU 44 Ca 0.00 1.20 0.03 0.00 0.00 0.00 0.00 54.97 56.20 1jnj s GLU 44 Cb 0.00 -2.43 -0.03 0.00 2.00 0.00 0.00 34.13 33.66 1jnj s GLU 44 CO 0.00 0.10 0.29 -0.98 -0.56 0.00 0.00 175.26 174.11 1jnj s ARG 45 N -2.73 3.44 -0.44 4.30 1.70 -1.26 -1.16 118.95 122.80 1jnj s ARG 45 Ca 0.57 -0.62 -0.11 0.00 -0.47 0.00 0.00 55.73 55.11 1jnj s ARG 45 Cb -0.13 -2.96 0.09 0.00 -0.57 0.00 0.00 34.95 31.38 1jnj s ARG 45 CO 0.17 0.51 0.31 0.42 -1.08 0.00 0.00 175.30 175.63 1jnj s ILE 46 N -1.77 4.44 -0.01 4.99 1.01 -0.29 -4.97 121.20 124.61 1jnj s ILE 46 Ca 0.34 -1.40 -0.14 0.00 0.00 0.00 0.00 60.65 59.46 1jnj s ILE 46 Cb -0.11 -3.74 -0.33 0.00 0.01 0.00 0.00 42.46 38.29 1jnj s ILE 46 CO 0.29 -0.57 0.83 -0.08 0.00 0.00 0.00 174.94 175.41 1jnj h GLU 47 N 8.49 0.48 -5.10 2.79 4.81 -1.98 -3.37 114.58 120.70 1jnj h GLU 47 Ca -0.24 -0.81 -0.65 0.00 -0.13 0.00 0.00 59.36 57.53 1jnj h GLU 47 Cb 1.09 0.30 -0.05 0.00 0.63 0.00 0.00 28.75 30.72 1jnj h GLU 47 CO 0.81 1.39 2.39 1.17 -0.73 0.00 0.00 179.01 184.03 1jnj n LYS 48 N -3.66 2.76 -3.28 1.92 3.00 -1.26 -4.91 118.16 112.73 1jnj n LYS 48 Ca -0.21 -2.85 -0.38 0.00 -0.00 0.00 0.00 58.31 54.87 1jnj n LYS 48 Cb 1.09 -3.41 -0.06 0.00 0.00 0.00 0.00 35.03 32.65 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 4.74 5.16 0.41 3.15 1.01 -1.26 -4.82 120.40 128.79 1jnj s VAL 49 Ca 0.54 1.01 0.08 0.00 0.00 0.00 0.00 61.98 63.60 1jnj s VAL 49 Cb 0.08 -3.84 -0.01 0.00 0.00 0.00 0.00 36.38 32.60 1jnj s VAL 49 CO 0.03 0.30 0.46 -0.70 0.00 0.00 0.00 175.10 175.20 1jnj s GLU 50 N 0.76 2.72 0.14 2.72 2.12 -0.17 -4.96 118.70 122.04 1jnj s GLU 50 Ca 0.27 -1.35 -0.08 0.00 0.36 0.00 0.00 54.97 54.17 1jnj s GLU 50 Cb -0.15 -2.59 -0.01 0.00 0.26 0.00 0.00 34.13 31.64 1jnj s GLU 50 CO 0.11 -0.19 0.23 -3.38 -0.54 0.00 0.00 175.26 171.49 1jnj s HIS 51 N -2.38 0.42 -1.87 5.30 -3.43 -1.26 -1.00 115.29 111.06 1jnj s HIS 51 Ca 0.50 -0.80 0.29 0.00 -0.80 0.00 0.00 55.06 54.25 1jnj s HIS 51 Cb -0.07 -0.12 1.23 0.00 -1.43 0.00 0.00 32.58 32.19 1jnj s HIS 51 CO 0.30 -0.65 1.85 0.45 -2.00 0.00 0.00 174.74 174.69 1jnj n SER 52 N -0.16 0.67 -0.54 7.38 2.88 -0.46 -4.98 113.62 118.41 1jnj n SER 52 Ca -0.09 -0.84 0.07 0.00 -1.33 0.00 0.00 58.87 56.68 1jnj n SER 52 Cb 0.63 -0.02 -0.02 0.00 -0.75 0.00 0.00 64.21 64.05 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 -0.71 -3.19 -4.64 -3.46 -0.08 -1.26 -4.78 116.55 98.42 1jnj n ASP 53 Ca 0.16 0.24 -0.43 0.00 -1.51 0.00 0.00 54.79 53.25 1jnj n ASP 53 Cb 0.28 -1.64 -0.02 0.00 2.34 0.00 0.00 41.12 42.08 1jnj n ASP 53 CO 0.00 0.00 0.00 -0.22 0.12 0.00 0.00 177.20 177.10 1jnj s LEU 54 N -4.19 3.99 -0.38 -2.67 1.98 -1.26 -4.29 118.68 111.85 1jnj s LEU 54 Ca 0.00 1.37 0.02 0.00 -2.89 0.00 0.00 54.13 52.63 1jnj s LEU 54 Cb 0.00 -3.54 0.11 0.00 0.66 0.00 0.00 46.19 43.42 1jnj s LEU 54 CO 0.00 -0.96 0.13 -0.55 -1.89 0.00 0.00 176.35 173.08 1jnj s SER 55 N 2.45 4.24 -0.09 3.68 0.15 -0.59 -4.99 113.70 118.55 1jnj s SER 55 Ca 0.55 -2.21 0.04 0.00 0.70 0.00 0.00 55.95 55.03 1jnj s SER 55 Cb -0.18 -1.26 0.26 0.00 -1.71 0.00 0.00 66.02 63.13 1jnj s SER 55 CO 0.20 -0.35 1.00 2.22 1.20 0.00 0.00 173.24 177.50 1jnj n PHE 56 N 4.14 0.77 -3.31 3.44 -1.74 -1.26 -3.27 117.46 116.23 1jnj n PHE 56 Ca 0.03 -0.38 -0.21 0.00 -0.56 0.00 0.00 57.45 56.33 1jnj n PHE 56 Cb 0.39 -0.29 -0.02 0.00 1.52 0.00 0.00 39.48 41.09 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 0.16 -2.89 -1.78 5.98 3.41 -1.26 -1.72 113.62 115.51 1jnj n SER 57 Ca 0.11 -0.31 0.00 0.00 -0.26 0.00 0.00 58.87 58.42 1jnj n SER 57 Cb 0.63 -2.45 0.00 0.00 -0.26 0.00 0.00 64.21 62.13 1jnj n SER 57 CO 0.00 0.00 0.00 1.17 -0.16 0.00 0.00 175.04 176.05 1jnj n LYS 58 N -3.47 -0.92 -1.19 4.33 4.81 -1.26 -4.88 118.16 115.58 1jnj n LYS 58 Ca -0.00 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.44 1jnj n LYS 58 Cb 0.52 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.57 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 0.54 1.85 -3.57 3.14 2.03 -0.70 -5.02 116.55 114.82 1jnj n ASP 59 Ca 0.00 -0.62 -0.41 0.00 0.52 0.00 0.00 54.79 54.28 1jnj n ASP 59 Cb 0.00 0.00 -0.01 0.00 -0.72 0.00 0.00 41.12 40.39 1jnj n ASP 59 CO 0.00 0.00 0.00 0.79 -1.92 0.00 0.00 177.20 176.07 1jnj n TRP 60 N -0.05 2.77 -3.84 -0.67 7.02 -1.26 -4.86 117.44 116.56 1jnj n TRP 60 Ca 0.00 -2.91 -0.09 0.00 -1.02 0.00 0.00 57.50 53.48 1jnj n TRP 60 Cb 0.00 -2.14 -0.01 0.00 -2.42 0.00 0.00 31.31 26.74 1jnj n TRP 60 CO 0.00 0.00 0.00 0.43 -2.02 0.00 0.00 177.69 176.10 1jnj n SER 61 N 3.38 -1.09 -3.64 -0.99 7.64 -1.26 -5.09 113.62 112.57 1jnj n SER 61 Ca 0.59 -2.29 -0.06 0.00 1.01 0.00 0.00 58.87 58.13 1jnj n SER 61 Cb 0.29 1.98 -0.07 0.00 -1.01 0.00 0.00 64.21 65.40 1jnj n SER 61 CO 0.00 0.00 0.00 0.12 -3.01 0.00 0.00 175.04 172.15 1jnj s PHE 62 N -3.70 -0.63 0.20 1.43 5.36 -1.16 -4.79 117.98 114.69 1jnj s PHE 62 Ca 0.18 1.33 -0.23 0.00 -0.96 0.00 0.00 56.93 57.26 1jnj s PHE 62 Cb -0.01 0.39 0.07 0.00 -0.34 0.00 0.00 43.02 43.13 1jnj s PHE 62 CO 0.13 -0.31 0.97 1.52 -1.46 0.00 0.00 175.22 176.07 1jnj s TYR 63 N 1.03 -0.02 -0.08 10.12 -0.85 -1.20 -2.71 117.35 123.63 1jnj s TYR 63 Ca -0.05 -0.37 -0.30 0.00 -0.52 0.00 0.00 57.07 55.83 1jnj s TYR 63 Cb -0.04 0.69 0.09 0.00 0.38 0.00 0.00 41.96 43.08 1jnj s TYR 63 CO -0.13 -0.96 0.81 -0.48 -1.52 0.00 0.00 175.55 173.27 1jnj s LEU 64 N -3.14 -0.53 -0.15 -3.49 2.34 -1.21 -1.54 118.68 110.96 1jnj s LEU 64 Ca 0.16 0.53 -0.06 0.00 0.06 0.00 0.00 54.13 54.83 1jnj s LEU 64 Cb -0.02 2.25 -0.04 0.00 -0.56 0.00 0.00 46.19 47.82 1jnj s LEU 64 CO 0.05 -0.52 0.04 -0.22 -1.06 0.00 0.00 176.35 174.64 1jnj s LEU 65 N -1.28 3.72 -0.39 1.48 0.20 -1.26 -3.45 118.68 117.70 1jnj s LEU 65 Ca -0.06 0.10 0.01 0.00 0.69 0.00 0.00 54.13 54.86 1jnj s LEU 65 Cb -0.00 -1.91 0.13 0.00 -0.43 0.00 0.00 46.19 43.97 1jnj s LEU 65 CO 0.05 0.24 0.19 -0.31 -0.29 0.00 0.00 176.35 176.23 1jnj s TYR 66 N -0.02 1.78 0.22 5.38 1.51 -0.62 -1.35 117.35 124.25 1jnj s TYR 66 Ca 0.05 -2.14 0.08 0.00 -1.01 0.00 0.00 57.07 54.05 1jnj s TYR 66 Cb -0.12 -1.74 -0.04 0.00 -0.11 0.00 0.00 41.96 39.95 1jnj s TYR 66 CO 0.01 -0.82 0.02 1.52 -1.11 0.00 0.00 175.55 175.18 1jnj s TYR 67 N 0.80 2.81 0.08 2.71 -0.85 -0.17 -2.46 117.35 120.28 1jnj s TYR 67 Ca 0.15 -0.17 -0.00 0.00 -0.52 0.00 0.00 57.07 56.53 1jnj s TYR 67 Cb -0.22 -1.30 -0.04 0.00 0.38 0.00 0.00 41.96 40.78 1jnj s TYR 67 CO -0.07 0.56 -0.02 -0.08 -1.52 0.00 0.00 175.55 174.42 1jnj s THR 68 N -2.04 0.35 -1.09 -3.49 -1.32 -0.48 -1.00 115.64 106.57 1jnj s THR 68 Ca 0.30 -1.87 -0.15 0.00 -1.21 0.00 0.00 61.69 58.76 1jnj s THR 68 Cb -0.08 -1.69 0.18 0.00 -1.51 0.00 0.00 72.50 69.39 1jnj s THR 68 CO 0.20 -0.84 1.26 -0.70 -2.21 0.00 0.00 174.62 172.33 1jnj s GLU 69 N -3.92 3.92 0.16 7.08 -6.30 -1.26 -1.52 118.70 116.86 1jnj s GLU 69 Ca 0.12 -2.41 -0.30 0.00 -2.50 0.00 0.00 54.97 49.89 1jnj s GLU 69 Cb 0.07 -4.91 -0.07 0.00 0.00 0.00 0.00 34.13 29.22 1jnj s GLU 69 CO -0.06 -1.67 1.03 -0.59 0.02 0.00 0.00 175.26 173.99 1jnj s PHE 70 N 1.46 3.73 -0.31 5.30 -0.71 -0.17 -4.69 117.98 122.60 1jnj s PHE 70 Ca 0.36 1.72 0.01 0.00 -1.04 0.00 0.00 56.93 57.98 1jnj s PHE 70 Cb -0.05 -3.15 0.07 0.00 -1.21 0.00 0.00 43.02 38.68 1jnj s PHE 70 CO -0.04 -0.15 0.00 0.99 -1.34 0.00 0.00 175.22 174.67 1jnj s THR 71 N -0.27 2.59 -1.05 -4.49 2.01 -1.26 -0.49 115.64 112.68 1jnj s THR 71 Ca 0.47 -1.78 -0.22 0.00 0.31 0.00 0.00 61.69 60.47 1jnj s THR 71 Cb -0.27 -2.64 0.05 0.00 0.01 0.00 0.00 72.50 69.66 1jnj s THR 71 CO 0.33 -0.27 1.51 -2.16 -0.69 0.00 0.00 174.62 173.34 1jnj s PRO 72 N 1.11 3.58 -1.08 4.92 0.04 -1.26 -4.85 135.00 137.46 1jnj s PRO 72 Ca -0.01 -1.19 -0.07 0.00 0.04 0.00 0.00 61.00 59.77 1jnj s PRO 72 Cb -0.20 -5.37 -0.04 0.00 0.04 0.00 0.00 34.50 28.93 1jnj s PRO 72 CO -0.04 -2.28 2.89 2.41 0.04 0.00 0.00 177.00 180.02 1jnj n THR 73 N 6.88 4.22 0.00 1.26 -1.04 -1.26 -1.09 114.28 123.26 1jnj n THR 73 Ca 0.35 -2.96 0.00 0.00 -2.04 0.00 0.00 64.05 59.41 1jnj n THR 73 Cb 0.50 -2.20 0.00 0.00 -1.82 0.00 0.00 70.33 66.81 1jnj n THR 73 CO 0.00 0.00 0.00 1.21 -0.64 0.00 0.00 175.07 175.64 1jnj n GLU 74 N 2.46 0.00 -1.71 -2.82 0.00 -1.26 -4.31 120.64 113.00 1jnj n GLU 74 Ca 0.63 0.00 -0.36 0.00 0.00 0.00 0.00 57.16 57.43 1jnj n GLU 74 Cb 0.41 0.00 0.03 0.00 0.00 0.00 0.00 31.44 31.87 1jnj n GLU 74 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.13 178.30 1jnj n LYS 75 N 0.00 2.64 -3.58 5.31 4.81 -1.26 -4.72 118.16 121.36 1jnj n LYS 75 Ca 0.00 -3.20 -0.29 0.00 -0.87 0.00 0.00 58.31 53.95 1jnj n LYS 75 Cb 0.00 -2.23 -0.14 0.00 0.02 0.00 0.00 35.03 32.69 1jnj n LYS 75 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 1jnj s ASP 76 N -0.90 3.44 -0.70 3.14 1.11 -1.26 -4.74 116.67 116.77 1jnj s ASP 76 Ca 0.54 -1.93 -0.22 0.00 0.18 0.00 0.00 52.55 51.12 1jnj s ASP 76 Cb 0.43 -0.59 0.08 0.00 1.07 0.00 0.00 42.92 43.91 1jnj s ASP 76 CO -0.31 -0.36 0.98 -0.70 1.18 0.00 0.00 175.17 175.97 1jnj s GLU 77 N 1.31 3.18 0.57 8.23 2.12 -1.26 -4.68 118.70 128.16 1jnj s GLU 77 Ca 0.14 -0.98 -0.19 0.00 0.36 0.00 0.00 54.97 54.30 1jnj s GLU 77 Cb -0.20 -4.34 -0.05 0.00 0.26 0.00 0.00 34.13 29.80 1jnj s GLU 77 CO -0.14 -1.81 1.15 0.71 -0.54 0.00 0.00 175.26 174.63 1jnj s TYR 78 N 3.85 2.58 0.11 5.30 1.51 -1.26 -3.53 117.35 125.92 1jnj s TYR 78 Ca 0.23 1.54 -0.12 0.00 -1.01 0.00 0.00 57.07 57.71 1jnj s TYR 78 Cb -0.15 -3.33 0.01 0.00 -0.11 0.00 0.00 41.96 38.38 1jnj s TYR 78 CO 0.07 -1.76 0.30 0.00 -1.11 0.00 0.00 175.55 173.04 1jnj s ALA 79 N -1.78 -0.52 -0.27 3.71 0.00 0.43 -2.20 121.76 121.12 1jnj s ALA 79 Ca 0.73 -0.39 -0.02 0.00 0.00 0.00 0.00 51.96 52.28 1jnj s ALA 79 Cb -0.25 0.61 0.03 0.00 0.00 0.00 0.00 23.12 23.51 1jnj s ALA 79 CO 0.30 -0.59 -0.03 0.00 0.00 0.00 0.00 175.76 175.44 1jnj s ARG 81 N 1.33 3.49 -0.17 0.00 3.52 -0.36 -0.78 118.95 125.98 1jnj s ARG 81 Ca -0.01 2.13 -0.03 0.00 -0.13 0.00 0.00 55.73 57.69 1jnj s ARG 81 Cb -0.17 -2.42 0.05 0.00 -1.56 0.00 0.00 34.95 30.85 1jnj s ARG 81 CO -0.03 -0.88 0.04 0.08 -0.81 0.00 0.00 175.30 173.71 1jnj s VAL 82 N -1.35 0.35 -0.39 7.11 1.01 -0.89 -4.28 120.40 121.95 1jnj s VAL 82 Ca 0.66 -0.34 0.01 0.00 0.00 0.00 0.00 61.98 62.31 1jnj s VAL 82 Cb -0.37 -0.83 0.14 0.00 0.00 0.00 0.00 36.38 35.32 1jnj s VAL 82 CO 0.46 -0.15 0.24 0.21 0.00 0.00 0.00 175.10 175.85 1jnj s ASN 83 N 1.95 3.09 0.71 3.32 3.84 -0.46 -0.54 114.94 126.86 1jnj s ASN 83 Ca 0.01 -2.43 -0.12 0.00 0.21 0.00 0.00 52.86 50.52 1jnj s ASN 83 Cb -0.16 -0.63 0.02 0.00 -0.55 0.00 0.00 41.25 39.93 1jnj s ASN 83 CO -0.08 -0.28 1.08 -2.28 -2.79 0.00 0.00 177.10 172.76 1jnj s HIS 84 N 0.70 2.79 0.38 0.43 5.65 -1.26 -1.07 115.29 122.91 1jnj s HIS 84 Ca 0.19 1.51 0.12 0.00 0.25 0.00 0.00 55.06 57.13 1jnj s HIS 84 Cb -0.21 -3.01 0.92 0.00 -1.18 0.00 0.00 32.58 29.10 1jnj s HIS 84 CO -0.01 -1.54 1.88 -0.24 -0.65 0.00 0.00 174.74 174.18 1jnj h VAL 85 N -0.64 0.80 0.00 0.89 3.04 -1.26 -1.03 116.25 118.05 1jnj h VAL 85 Ca -0.44 -0.20 -0.07 0.00 -1.01 0.00 0.00 66.70 64.98 1jnj h VAL 85 Cb 1.23 0.18 -0.01 0.00 -2.01 0.00 0.00 31.29 30.68 1jnj h VAL 85 CO 0.54 0.10 -0.31 0.00 -1.01 0.00 0.00 177.57 176.89 1jnj h THR 86 N 0.57 0.57 -2.71 3.17 1.03 -1.92 -3.42 112.91 110.19 1jnj h THR 86 Ca 0.43 -1.68 -0.57 0.00 -0.01 0.00 0.00 66.41 64.58 1jnj h THR 86 Cb 0.82 2.18 -0.02 0.00 -1.07 0.00 0.00 68.15 70.06 1jnj h THR 86 CO -0.18 0.31 1.15 -0.76 -0.01 0.00 0.00 175.52 176.03 1jnj s LEU 87 N -6.45 3.88 0.00 0.00 1.02 -0.39 -4.88 118.68 111.87 1jnj s LEU 87 Ca 0.04 1.67 0.03 0.00 0.02 0.00 0.00 54.13 55.89 1jnj s LEU 87 Cb 0.07 -3.53 0.17 0.00 0.02 0.00 0.00 46.19 42.92 1jnj s LEU 87 CO 0.70 -1.30 1.02 -1.20 0.02 0.00 0.00 176.35 175.59 1jnj n SER 88 N 8.62 0.00 -3.66 2.29 7.64 -1.26 -4.68 113.62 122.57 1jnj n SER 88 Ca 0.19 -1.73 -0.15 0.00 1.01 0.00 0.00 58.87 58.20 1jnj n SER 88 Cb 0.45 0.00 -0.08 0.00 -1.01 0.00 0.00 64.21 63.57 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 0.80 -0.78 1.43 -2.07 -1.26 -5.10 119.66 110.68 1jnj s GLN 89 Ca 0.04 0.12 -0.26 0.00 -1.82 0.00 0.00 55.36 53.44 1jnj s GLN 89 Cb 0.02 0.37 0.03 0.00 -1.09 0.00 0.00 33.01 32.34 1jnj s GLN 89 CO 0.03 -0.22 1.37 -1.25 -1.32 0.00 0.00 175.29 173.90 1jnj s PRO 90 N -1.02 3.20 -0.74 9.60 0.04 -1.26 -4.67 135.00 140.15 1jnj s PRO 90 Ca -0.10 -0.33 -0.27 0.00 0.04 0.00 0.00 61.00 60.33 1jnj s PRO 90 Cb -0.03 -4.43 0.03 0.00 0.04 0.00 0.00 34.50 30.11 1jnj s PRO 90 CO 0.06 -2.23 1.31 0.21 0.04 0.00 0.00 177.00 176.38 1jnj s LYS 91 N 5.73 3.18 0.12 4.56 2.36 0.30 -4.75 119.74 131.24 1jnj s LYS 91 Ca 0.40 -0.23 -0.30 0.00 -2.55 0.00 0.00 55.97 53.29 1jnj s LYS 91 Cb -0.07 -4.22 -0.07 0.00 -1.05 0.00 0.00 37.83 32.42 1jnj s LYS 91 CO 0.11 -2.18 1.16 0.42 1.55 0.00 0.00 175.35 176.41 1jnj s ILE 92 N 5.85 3.93 -0.38 5.43 -1.09 -1.26 -2.09 121.20 131.59 1jnj s ILE 92 Ca 0.37 1.51 -0.02 0.00 -2.23 0.00 0.00 60.65 60.28 1jnj s ILE 92 Cb -0.08 -3.97 0.10 0.00 -1.58 0.00 0.00 42.46 36.93 1jnj s ILE 92 CO 0.14 0.19 0.15 -0.69 -1.23 0.00 0.00 174.94 173.50 1jnj s VAL 93 N 0.42 3.12 0.12 2.92 1.01 0.04 -4.96 120.40 123.06 1jnj s VAL 93 Ca 0.54 -1.96 -0.31 0.00 0.00 0.00 0.00 61.98 60.25 1jnj s VAL 93 Cb -0.30 -3.09 -0.08 0.00 0.00 0.00 0.00 36.38 32.92 1jnj s VAL 93 CO 0.32 -0.57 1.41 -0.54 0.00 0.00 0.00 175.10 175.73 1jnj s LYS 94 N 1.14 4.31 -0.32 2.72 1.02 -1.26 -1.06 119.74 126.29 1jnj s LYS 94 Ca 0.06 2.10 -0.29 0.00 0.02 0.00 0.00 55.97 57.86 1jnj s LYS 94 Cb -0.22 -3.25 0.01 0.00 -0.52 0.00 0.00 37.83 33.86 1jnj s LYS 94 CO -0.04 -0.46 1.12 -0.46 -0.92 0.00 0.00 175.35 174.58 1jnj s TRP 95 N 1.16 3.06 0.53 3.18 -0.00 -0.94 -4.94 118.94 121.00 1jnj s TRP 95 Ca 0.65 1.13 -0.18 0.00 -0.00 0.00 0.00 56.10 57.70 1jnj s TRP 95 Cb -0.37 -3.74 -0.07 0.00 -0.00 0.00 0.00 33.47 29.29 1jnj s TRP 95 CO 0.30 -0.95 1.04 0.16 -0.00 0.00 0.00 176.95 177.51 1jnj s ASP 96 N 1.85 6.17 -1.38 5.86 -4.77 -1.26 -4.81 116.67 118.32 1jnj s ASP 96 Ca 0.47 1.86 -0.09 0.00 -3.30 0.00 0.00 52.55 51.49 1jnj s ASP 96 Cb -0.13 -2.55 0.09 0.00 -1.09 0.00 0.00 42.92 39.24 1jnj s ASP 96 CO 0.17 -0.90 2.27 0.54 0.70 0.00 0.00 175.17 177.94 1jnj n ARG 97 N -1.38 3.77 -3.64 2.11 3.00 -1.26 -4.61 116.66 114.65 1jnj n ARG 97 Ca 0.09 -3.12 -0.25 0.00 -0.01 0.00 0.00 57.85 54.56 1jnj n ARG 97 Cb 0.53 -2.89 0.02 0.00 0.00 0.00 0.00 32.46 30.12 1jnj n ARG 97 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.63 174.16 1jnj n ASP 98 N 3.62 -5.55 -0.85 0.55 2.03 -1.26 -5.02 116.55 110.07 1jnj n ASP 98 Ca 0.55 -0.86 0.11 0.00 0.52 0.00 0.00 54.79 55.11 1jnj n ASP 98 Cb 0.31 -3.11 0.09 0.00 -0.72 0.00 0.00 41.12 37.69 1jnj n ASP 98 CO 0.00 0.00 0.00 0.23 -1.92 0.00 0.00 177.20 175.51