#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 2.80 -1.29 2.02 1.10 -1.26 -4.89 121.20 119.69 1jnj s ILE 1 Ca 0.00 0.49 -0.14 0.00 -0.51 0.00 0.00 60.65 60.48 1jnj s ILE 1 Cb 0.00 -3.17 0.12 0.00 0.15 0.00 0.00 42.46 39.56 1jnj s ILE 1 CO 0.00 -0.12 1.72 0.00 -2.11 0.00 0.00 174.94 174.43 1jnj n GLN 2 N -1.60 3.28 -2.54 3.50 3.00 -1.26 -4.68 117.38 117.07 1jnj n GLN 2 Ca 0.13 -3.43 -0.43 0.00 -0.01 0.00 0.00 57.00 53.26 1jnj n GLN 2 Cb 0.50 -3.21 -0.02 0.00 0.00 0.00 0.00 30.24 27.51 1jnj n GLN 2 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.06 178.09 1jnj s ARG 3 N 2.50 3.74 0.23 -1.09 0.52 -1.25 -5.01 118.95 118.58 1jnj s ARG 3 Ca 0.47 0.73 -0.31 0.00 -0.52 0.00 0.00 55.73 56.10 1jnj s ARG 3 Cb 0.04 -3.91 -0.10 0.00 0.52 0.00 0.00 34.95 31.49 1jnj s ARG 3 CO 0.02 -1.36 1.53 0.99 0.02 0.00 0.00 175.30 176.49 1jnj s THR 4 N 4.58 2.49 0.34 0.02 2.01 -1.26 -4.15 115.64 119.67 1jnj s THR 4 Ca 0.51 0.39 -0.27 0.00 0.31 0.00 0.00 61.69 62.62 1jnj s THR 4 Cb -0.09 -3.25 -0.09 0.00 0.01 0.00 0.00 72.50 69.08 1jnj s THR 4 CO 0.30 0.05 1.18 -2.16 -0.69 0.00 0.00 174.62 173.30 1jnj s PRO 5 N 0.19 4.32 -0.63 4.92 0.04 -1.26 -4.49 135.00 138.09 1jnj s PRO 5 Ca 0.65 1.92 -0.21 0.00 0.04 0.00 0.00 61.00 63.40 1jnj s PRO 5 Cb -0.44 -2.94 0.09 0.00 0.04 0.00 0.00 34.50 31.25 1jnj s PRO 5 CO 0.40 -0.11 0.85 0.21 0.04 0.00 0.00 177.00 178.38 1jnj s LYS 6 N -1.91 3.08 -0.24 4.56 2.20 -0.05 -4.95 119.74 122.43 1jnj s LYS 6 Ca 0.51 -1.05 -0.20 0.00 -0.36 0.00 0.00 55.97 54.87 1jnj s LYS 6 Cb -0.33 -4.25 -0.02 0.00 -1.51 0.00 0.00 37.83 31.72 1jnj s LYS 6 CO 0.43 -1.69 0.61 0.42 -0.36 0.00 0.00 175.35 174.75 1jnj s ILE 7 N 3.45 5.01 -0.30 5.43 1.09 -1.26 -2.06 121.20 132.56 1jnj s ILE 7 Ca 0.17 1.10 0.03 0.00 -1.10 0.00 0.00 60.65 60.86 1jnj s ILE 7 Cb -0.20 -3.92 0.08 0.00 -1.06 0.00 0.00 42.46 37.36 1jnj s ILE 7 CO 0.08 0.06 0.00 0.00 -0.10 0.00 0.00 174.94 174.99 1jnj s GLN 8 N 2.29 1.61 -0.52 2.79 -2.07 -0.31 -5.03 119.66 118.43 1jnj s GLN 8 Ca 0.26 -1.54 -0.15 0.00 -1.82 0.00 0.00 55.36 52.11 1jnj s GLN 8 Cb -0.16 -2.92 0.12 0.00 -1.09 0.00 0.00 33.01 28.96 1jnj s GLN 8 CO 0.09 -0.80 0.46 0.08 -1.32 0.00 0.00 175.29 173.80 1jnj s VAL 9 N 1.09 5.10 0.34 3.63 1.01 -1.26 -1.68 120.40 128.63 1jnj s VAL 9 Ca 0.04 -1.45 0.06 0.00 0.00 0.00 0.00 61.98 60.62 1jnj s VAL 9 Cb -0.19 -4.24 -0.07 0.00 0.00 0.00 0.00 36.38 31.88 1jnj s VAL 9 CO -0.09 -0.81 0.01 -0.72 0.00 0.00 0.00 175.10 173.49 1jnj s TYR 10 N 1.58 2.14 -0.05 5.22 1.13 -0.78 -3.08 117.35 123.50 1jnj s TYR 10 Ca 0.03 -0.79 0.04 0.00 -1.41 0.00 0.00 57.07 54.95 1jnj s TYR 10 Cb -0.29 -1.38 -0.02 0.00 -1.10 0.00 0.00 41.96 39.17 1jnj s TYR 10 CO 0.03 0.23 -0.17 0.45 -2.51 0.00 0.00 175.55 173.58 1jnj s SER 11 N -3.54 3.81 -0.04 -0.18 0.15 -1.26 -0.82 113.70 111.82 1jnj s SER 11 Ca 0.34 -0.27 -0.01 0.00 0.70 0.00 0.00 55.95 56.71 1jnj s SER 11 Cb 0.08 -0.82 -0.01 0.00 -1.71 0.00 0.00 66.02 63.56 1jnj s SER 11 CO 0.15 0.32 0.10 0.03 1.20 0.00 0.00 173.24 175.04 1jnj h ARG 12 N 5.51 -0.05 -7.31 5.44 3.08 -1.51 -3.48 114.38 116.06 1jnj h ARG 12 Ca -0.43 0.00 -0.50 0.00 0.07 0.00 0.00 59.98 59.11 1jnj h ARG 12 Cb 1.15 0.01 0.07 0.00 0.08 0.00 0.00 29.97 31.28 1jnj h ARG 12 CO 0.50 -0.03 0.39 -1.01 -1.07 0.00 0.00 179.97 178.74 1jnj s HIS 13 N -1.52 3.30 -0.41 3.04 3.76 -1.25 -4.96 115.29 117.25 1jnj s HIS 13 Ca -0.01 1.40 -0.29 0.00 -0.15 0.00 0.00 55.06 56.02 1jnj s HIS 13 Cb 0.00 -2.84 0.00 0.00 1.11 0.00 0.00 32.58 30.86 1jnj s HIS 13 CO 0.02 -0.94 1.50 -1.25 -0.85 0.00 0.00 174.74 173.21 1jnj s PRO 14 N -4.83 3.50 0.23 8.40 0.04 -1.26 -4.74 135.00 136.33 1jnj s PRO 14 Ca 0.58 1.00 -0.32 0.00 0.04 0.00 0.00 61.00 62.30 1jnj s PRO 14 Cb -0.13 -4.07 -0.13 0.00 0.04 0.00 0.00 34.50 30.21 1jnj s PRO 14 CO 0.49 -1.66 1.59 0.00 0.04 0.00 0.00 177.00 177.46 1jnj n ALA 15 N 9.22 2.07 -3.58 8.56 0.00 -1.26 -5.00 120.51 130.51 1jnj n ALA 15 Ca 0.18 0.40 -0.11 0.00 0.00 0.00 0.00 53.44 53.91 1jnj n ALA 15 Cb 0.48 -2.42 -0.09 0.00 0.00 0.00 0.00 19.45 17.43 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 0.28 0.61 -1.07 0.00 2.12 -1.26 -5.11 118.70 114.27 1jnj s GLU 16 Ca 0.71 0.92 -0.22 0.00 0.36 0.00 0.00 54.97 56.74 1jnj s GLU 16 Cb -0.57 0.18 0.02 0.00 0.26 0.00 0.00 34.13 34.02 1jnj s GLU 16 CO 0.42 -0.12 1.67 -0.80 -0.54 0.00 0.00 175.26 175.89 1jnj s ASN 17 N 0.97 6.12 0.00 -1.70 -0.87 -1.26 -2.93 114.94 115.27 1jnj s ASN 17 Ca -0.05 -1.52 0.00 0.00 -1.57 0.00 0.00 52.86 49.71 1jnj s ASN 17 Cb -0.05 -2.57 0.00 0.00 -0.02 0.00 0.00 41.25 38.60 1jnj s ASN 17 CO -0.09 -1.88 0.00 0.61 -2.57 0.00 0.00 177.10 173.18 1jnj n GLY 18 N 6.44 4.34 3.56 0.66 0.00 -1.26 -4.82 105.19 114.10 1jnj n GLY 18 Ca 0.39 -0.86 -0.39 0.00 0.00 0.00 0.00 46.02 45.16 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 3.44 -0.09 1.61 2.47 -1.15 -4.94 119.74 121.09 1jnj s LYS 19 Ca 0.00 -0.97 -0.37 0.00 -1.56 0.00 0.00 55.97 53.07 1jnj s LYS 19 Cb 0.00 -5.26 -0.18 0.00 -1.46 0.00 0.00 37.83 30.93 1jnj s LYS 19 CO 0.00 -2.34 1.05 -1.13 0.16 0.00 0.00 175.35 173.09 1jnj n SER 20 N 9.52 0.21 0.00 1.43 3.41 -1.26 -4.49 113.62 122.44 1jnj n SER 20 Ca 0.32 1.04 0.00 0.00 -0.26 0.00 0.00 58.87 59.97 1jnj n SER 20 Cb 0.50 -0.82 0.00 0.00 -0.26 0.00 0.00 64.21 63.64 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 1.79 0.00 -3.42 4.04 2.85 0.10 -4.99 115.26 115.63 1jnj n ASN 21 Ca 0.20 0.00 -0.02 0.00 -0.11 0.00 0.00 54.58 54.65 1jnj n ASN 21 Cb 0.05 0.00 -0.05 0.00 1.24 0.00 0.00 39.78 41.02 1jnj n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1jnj s PHE 22 N 3.10 -1.24 -0.07 1.20 0.08 -1.26 -4.14 117.98 115.65 1jnj s PHE 22 Ca 0.00 1.67 -0.03 0.00 0.12 0.00 0.00 56.93 58.69 1jnj s PHE 22 Cb 0.00 0.48 -0.04 0.00 -0.57 0.00 0.00 43.02 42.89 1jnj s PHE 22 CO 0.00 -0.72 0.06 -1.17 -0.10 0.00 0.00 175.22 173.29 1jnj s LEU 23 N 2.76 3.89 -0.30 -0.37 2.96 -0.16 -1.17 118.68 126.31 1jnj s LEU 23 Ca 0.08 0.24 -0.01 0.00 -0.22 0.00 0.00 54.13 54.21 1jnj s LEU 23 Cb -0.14 -2.01 0.10 0.00 0.50 0.00 0.00 46.19 44.64 1jnj s LEU 23 CO -0.18 0.36 0.10 0.20 -1.32 0.00 0.00 176.35 175.51 1jnj s ASN 24 N -1.15 3.90 -1.14 3.68 -0.87 0.00 -1.50 114.94 117.86 1jnj s ASN 24 Ca 0.16 -1.54 -0.19 0.00 -1.57 0.00 0.00 52.86 49.73 1jnj s ASN 24 Cb -0.12 -0.79 0.09 0.00 -0.02 0.00 0.00 41.25 40.42 1jnj s ASN 24 CO 0.06 -0.41 1.49 0.00 -2.57 0.00 0.00 177.10 175.67 1jnj s TYR 26 N 3.72 3.67 -0.04 0.00 6.14 -0.68 -2.27 117.35 127.89 1jnj s TYR 26 Ca 0.46 1.53 0.01 0.00 0.64 0.00 0.00 57.07 59.71 1jnj s TYR 26 Cb 0.00 -2.95 0.02 0.00 0.42 0.00 0.00 41.96 39.45 1jnj s TYR 26 CO -0.02 0.11 -0.03 0.08 0.64 0.00 0.00 175.55 176.33 1jnj s VAL 27 N 0.60 0.43 0.37 3.14 1.01 -1.05 -1.16 120.40 123.73 1jnj s VAL 27 Ca 0.44 -0.06 -0.05 0.00 0.00 0.00 0.00 61.98 62.30 1jnj s VAL 27 Cb -0.20 -0.47 0.02 0.00 0.00 0.00 0.00 36.38 35.73 1jnj s VAL 27 CO 0.24 0.20 0.58 -1.54 0.00 0.00 0.00 175.10 174.58 1jnj n SER 28 N 4.05 -1.64 0.00 3.32 3.41 -0.87 -2.21 113.62 119.68 1jnj n SER 28 Ca -0.26 -2.83 0.00 0.00 -0.26 0.00 0.00 58.87 55.52 1jnj n SER 28 Cb 0.51 2.93 0.00 0.00 -0.26 0.00 0.00 64.21 67.39 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 -0.57 2.96 3.74 5.00 0.00 -1.22 -0.87 105.19 114.22 1jnj n GLY 29 Ca -0.02 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.71 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 -1.71 2.28 -0.17 1.61 -0.12 -1.14 -4.47 117.98 114.26 1jnj s PHE 30 Ca 0.00 0.89 -0.29 0.00 -0.05 0.00 0.00 56.93 57.47 1jnj s PHE 30 Cb 0.00 -3.35 0.12 0.00 -0.63 0.00 0.00 43.02 39.16 1jnj s PHE 30 CO 0.00 -2.65 0.96 -3.38 -0.05 0.00 0.00 175.22 170.10 1jnj s HIS 31 N -3.15 -0.42 0.00 3.49 -3.43 -1.26 -0.96 115.29 109.56 1jnj s HIS 31 Ca 0.65 0.78 0.00 0.00 -0.80 0.00 0.00 55.06 55.69 1jnj s HIS 31 Cb -0.16 0.43 0.00 0.00 -1.43 0.00 0.00 32.58 31.42 1jnj s HIS 31 CO 0.55 -0.36 0.00 -0.35 -2.00 0.00 0.00 174.74 172.58 1jnj n PRO 32 N 0.98 1.14 0.00 -0.38 -0.04 -1.26 -3.97 135.00 131.47 1jnj n PRO 32 Ca -0.12 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.34 1jnj n PRO 32 Cb 0.57 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 34.03 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 -0.65 1.14 -3.81 3.54 3.41 -1.26 -4.71 113.62 111.29 1jnj n SER 33 Ca 0.00 -1.76 -0.29 0.00 -0.26 0.00 0.00 58.87 56.55 1jnj n SER 33 Cb 0.00 -0.44 -0.13 0.00 -0.26 0.00 0.00 64.21 63.38 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 0.04 3.94 0.07 4.04 2.15 -1.26 -5.07 116.67 120.58 1jnj s ASP 34 Ca 0.00 -2.97 0.04 0.00 0.43 0.00 0.00 52.55 50.05 1jnj s ASP 34 Cb 0.00 -1.30 -0.03 0.00 -0.30 0.00 0.00 42.92 41.29 1jnj s ASP 34 CO 0.00 -0.22 -0.12 -0.51 -0.17 0.00 0.00 175.17 174.15 1jnj s ILE 35 N -0.16 0.95 -0.15 4.11 2.07 -1.26 -0.69 121.20 126.08 1jnj s ILE 35 Ca 0.19 -1.26 -0.02 0.00 -1.41 0.00 0.00 60.65 58.15 1jnj s ILE 35 Cb -0.20 -0.96 -0.02 0.00 0.13 0.00 0.00 42.46 41.40 1jnj s ILE 35 CO -0.03 -0.28 -0.09 -1.61 -1.91 0.00 0.00 174.94 171.01 1jnj s GLU 36 N -1.75 3.48 -0.41 3.50 2.02 -0.73 -4.97 118.70 119.84 1jnj s GLU 36 Ca -0.04 -0.62 0.04 0.00 0.02 0.00 0.00 54.97 54.37 1jnj s GLU 36 Cb -0.10 -2.77 0.18 0.00 0.10 0.00 0.00 34.13 31.54 1jnj s GLU 36 CO 0.02 0.18 0.36 0.28 0.02 0.00 0.00 175.26 176.11 1jnj n VAL 37 N 3.66 -1.18 -2.79 2.63 0.31 -1.25 -2.58 118.33 117.13 1jnj n VAL 37 Ca -0.18 -3.46 -0.42 0.00 -0.01 0.00 0.00 64.34 60.27 1jnj n VAL 37 Cb 0.52 -1.67 -0.03 0.00 -0.91 0.00 0.00 33.84 31.75 1jnj n VAL 37 CO 0.00 0.00 0.00 1.51 -1.32 0.00 0.00 176.83 177.02 1jnj s ASP 38 N -0.05 7.12 0.04 4.52 -4.77 -1.25 -4.88 116.67 117.40 1jnj s ASP 38 Ca 0.33 1.38 -0.29 0.00 -3.30 0.00 0.00 52.55 50.67 1jnj s ASP 38 Cb 0.05 -2.51 -0.04 0.00 -1.09 0.00 0.00 42.92 39.33 1jnj s ASP 38 CO -0.19 -0.39 0.92 -0.76 0.70 0.00 0.00 175.17 175.45 1jnj s LEU 39 N 1.90 4.43 -0.13 2.11 1.02 -1.26 -1.69 118.68 125.06 1jnj s LEU 39 Ca 0.44 1.65 -0.04 0.00 0.02 0.00 0.00 54.13 56.19 1jnj s LEU 39 Cb -0.18 -3.49 0.06 0.00 0.02 0.00 0.00 46.19 42.61 1jnj s LEU 39 CO 0.16 -0.13 0.22 -0.22 0.02 0.00 0.00 176.35 176.40 1jnj s LEU 40 N 0.45 -0.18 0.00 1.79 1.98 -0.39 -1.51 118.68 120.82 1jnj s LEU 40 Ca 0.47 0.32 0.00 0.00 -2.89 0.00 0.00 54.13 52.03 1jnj s LEU 40 Cb -0.22 0.48 0.00 0.00 0.66 0.00 0.00 46.19 47.11 1jnj s LEU 40 CO 0.27 -0.26 0.00 0.29 -1.89 0.00 0.00 176.35 174.76 1jnj n LYS 41 N 5.33 2.12 -0.36 1.98 5.02 -0.62 -1.24 118.16 130.39 1jnj n LYS 41 Ca -0.05 0.00 0.02 0.00 -2.02 0.00 0.00 58.31 56.26 1jnj n LYS 41 Cb 0.50 0.00 0.18 0.00 -0.02 0.00 0.00 35.03 35.68 1jnj n LYS 41 CO 0.00 0.00 0.00 -2.95 -0.52 0.00 0.00 177.40 173.93 1jnj h ASN 42 N 0.00 1.04 0.00 4.39 7.08 -1.89 -3.42 115.58 122.78 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 -0.22 0.00 0.00 -2.08 0.00 0.00 38.32 36.02 1jnj h ASN 42 CO 0.00 0.68 0.00 0.61 -2.08 0.00 0.00 177.43 176.64 1jnj n GLY 43 N -1.37 0.00 2.85 9.14 0.00 -1.26 -5.10 105.19 109.45 1jnj n GLY 43 Ca 0.15 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 46.02 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 0.00 0.17 0.26 1.61 2.12 -1.26 -5.15 118.70 116.44 1jnj s GLU 44 Ca 0.00 0.03 -0.28 0.00 0.36 0.00 0.00 54.97 55.08 1jnj s GLU 44 Cb 0.00 -0.28 -0.09 0.00 0.26 0.00 0.00 34.13 34.02 1jnj s GLU 44 CO 0.00 -0.06 0.91 1.03 -0.54 0.00 0.00 175.26 176.61 1jnj s ARG 45 N 0.53 4.71 -0.26 4.30 0.52 -1.26 -1.59 118.95 125.90 1jnj s ARG 45 Ca -0.05 1.37 -0.16 0.00 -0.52 0.00 0.00 55.73 56.37 1jnj s ARG 45 Cb -0.08 -3.09 -0.03 0.00 0.52 0.00 0.00 34.95 32.27 1jnj s ARG 45 CO -0.01 0.43 0.41 0.42 0.02 0.00 0.00 175.30 176.58 1jnj s ILE 46 N -1.35 5.15 -0.04 1.52 1.01 -0.57 -4.97 121.20 121.95 1jnj s ILE 46 Ca 0.44 0.67 -0.25 0.00 0.00 0.00 0.00 60.65 61.51 1jnj s ILE 46 Cb -0.23 -3.74 -0.21 0.00 0.01 0.00 0.00 42.46 38.29 1jnj s ILE 46 CO 0.28 0.15 1.12 -0.33 0.00 0.00 0.00 174.94 176.16 1jnj h GLU 47 N 8.02 0.09 -3.75 2.79 5.08 -1.96 -3.40 114.58 121.45 1jnj h GLU 47 Ca -0.31 -0.07 -0.72 0.00 -1.00 0.00 0.00 59.36 57.25 1jnj h GLU 47 Cb 1.16 0.02 -0.07 0.00 0.50 0.00 0.00 28.75 30.35 1jnj h GLU 47 CO 0.67 0.73 2.85 1.63 -1.00 0.00 0.00 179.01 183.89 1jnj n LYS 48 N -4.68 3.18 -3.59 2.33 5.02 -1.26 -4.87 118.16 114.29 1jnj n LYS 48 Ca -0.09 -2.86 -0.40 0.00 -2.02 0.00 0.00 58.31 52.94 1jnj n LYS 48 Cb 0.38 -3.14 -0.11 0.00 -0.02 0.00 0.00 35.03 32.14 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 2.20 4.77 0.32 -0.18 1.01 -1.26 -4.46 120.40 122.80 1jnj s VAL 49 Ca 0.46 -0.60 -0.08 0.00 0.00 0.00 0.00 61.98 61.77 1jnj s VAL 49 Cb 0.13 -3.55 -0.06 0.00 0.00 0.00 0.00 36.38 32.90 1jnj s VAL 49 CO -0.06 -0.11 0.63 -0.70 0.00 0.00 0.00 175.10 174.86 1jnj s GLU 50 N 1.61 3.71 0.11 2.72 2.12 -0.34 -4.95 118.70 123.69 1jnj s GLU 50 Ca 0.04 0.22 0.06 0.00 0.36 0.00 0.00 54.97 55.65 1jnj s GLU 50 Cb -0.18 -2.55 -0.04 0.00 0.26 0.00 0.00 34.13 31.62 1jnj s GLU 50 CO 0.07 0.14 -0.15 -3.38 -0.54 0.00 0.00 175.26 171.41 1jnj s HIS 51 N -2.15 1.39 -1.95 5.30 -3.43 -1.26 -1.63 115.29 111.55 1jnj s HIS 51 Ca 0.47 -0.52 0.30 0.00 -0.80 0.00 0.00 55.06 54.51 1jnj s HIS 51 Cb -0.11 -0.74 1.50 0.00 -1.43 0.00 0.00 32.58 31.80 1jnj s HIS 51 CO 0.29 0.13 2.01 0.45 -2.00 0.00 0.00 174.74 175.61 1jnj n SER 52 N 0.78 0.44 -0.75 7.38 2.88 -0.12 -5.00 113.62 119.22 1jnj n SER 52 Ca -0.17 -0.90 0.09 0.00 -1.33 0.00 0.00 58.87 56.56 1jnj n SER 52 Cb 0.56 -0.05 -0.04 0.00 -0.75 0.00 0.00 64.21 63.93 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 -0.77 -4.29 -4.58 -3.46 2.03 -1.26 -4.82 116.55 99.40 1jnj n ASP 53 Ca 0.19 0.67 -0.43 0.00 0.52 0.00 0.00 54.79 55.74 1jnj n ASP 53 Cb 0.22 -2.53 -0.04 0.00 -0.72 0.00 0.00 41.12 38.05 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 -5.91 3.93 -0.05 -2.67 2.96 -1.26 -4.40 118.68 111.29 1jnj s LEU 54 Ca 0.00 0.28 0.03 0.00 -0.22 0.00 0.00 54.13 54.22 1jnj s LEU 54 Cb 0.00 -3.28 0.01 0.00 0.50 0.00 0.00 46.19 43.42 1jnj s LEU 54 CO 0.00 -1.05 -0.12 -0.55 -1.32 0.00 0.00 176.35 173.31 1jnj s SER 55 N 2.22 1.63 -0.15 3.68 0.15 -0.09 -4.95 113.70 116.19 1jnj s SER 55 Ca 0.39 -0.27 0.10 0.00 0.70 0.00 0.00 55.95 56.88 1jnj s SER 55 Cb -0.10 -0.61 0.56 0.00 -1.71 0.00 0.00 66.02 64.15 1jnj s SER 55 CO 0.26 0.06 1.36 2.22 1.20 0.00 0.00 173.24 178.34 1jnj n PHE 56 N 3.55 1.36 -3.69 3.44 -1.74 -1.26 -0.89 117.46 118.23 1jnj n PHE 56 Ca -0.21 -0.48 0.00 0.00 -0.56 0.00 0.00 57.45 56.20 1jnj n PHE 56 Cb 0.53 -0.35 0.00 0.00 1.52 0.00 0.00 39.48 41.18 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 0.49 -0.25 -1.56 5.98 2.88 -1.26 -3.06 113.62 116.84 1jnj n SER 57 Ca 0.19 0.00 0.06 0.00 -1.33 0.00 0.00 58.87 57.78 1jnj n SER 57 Cb 0.86 0.00 0.34 0.00 -0.75 0.00 0.00 64.21 64.66 1jnj n SER 57 CO 0.00 0.00 0.00 0.29 -1.23 0.00 0.00 175.04 174.10 1jnj n LYS 58 N 0.00 4.01 0.00 -1.46 5.02 -1.26 -4.87 118.16 119.60 1jnj n LYS 58 Ca 0.00 -3.06 0.00 0.00 -2.02 0.00 0.00 58.31 53.23 1jnj n LYS 58 Cb 0.00 -2.11 0.00 0.00 -0.02 0.00 0.00 35.03 32.90 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 0.09 0.00 0.00 4.39 9.92 -1.17 -5.06 116.55 124.71 1jnj n ASP 59 Ca 0.28 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.54 1jnj n ASP 59 Cb 1.12 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 41.60 1jnj n ASP 59 CO 0.00 0.00 0.00 -2.67 0.13 0.00 0.00 177.20 174.66 1jnj n TRP 60 N 0.00 0.00 -0.13 1.24 4.27 -1.24 -5.12 117.44 116.47 1jnj n TRP 60 Ca 0.00 0.00 0.00 0.00 -3.89 0.00 0.00 57.50 53.61 1jnj n TRP 60 Cb 0.00 0.10 0.00 0.00 -1.36 0.00 0.00 31.31 30.05 1jnj n TRP 60 CO 0.00 0.00 0.00 -1.13 -2.29 0.00 0.00 177.69 174.27 1jnj n SER 61 N 0.00 0.00 -3.56 -0.67 3.41 -1.23 -5.00 113.62 106.57 1jnj n SER 61 Ca 0.00 0.00 0.01 0.00 -0.26 0.00 0.00 58.87 58.62 1jnj n SER 61 Cb 0.33 0.00 -0.06 0.00 -0.26 0.00 0.00 64.21 64.22 1jnj n SER 61 CO 0.00 0.00 0.00 0.12 -0.16 0.00 0.00 175.04 175.00 1jnj s PHE 62 N 0.58 -0.25 0.14 7.33 2.19 -0.13 -4.68 117.98 123.16 1jnj s PHE 62 Ca 0.00 0.48 -0.24 0.00 0.33 0.00 0.00 56.93 57.50 1jnj s PHE 62 Cb 0.00 0.15 0.08 0.00 -1.31 0.00 0.00 43.02 41.94 1jnj s PHE 62 CO 0.00 -0.12 1.09 1.52 1.83 0.00 0.00 175.22 179.54 1jnj s TYR 63 N 1.37 0.05 0.07 10.12 -0.85 -0.07 -2.91 117.35 125.15 1jnj s TYR 63 Ca -0.07 -0.39 -0.26 0.00 -0.52 0.00 0.00 57.07 55.82 1jnj s TYR 63 Cb -0.03 0.67 0.09 0.00 0.38 0.00 0.00 41.96 43.08 1jnj s TYR 63 CO -0.13 -0.79 1.17 -0.48 -1.52 0.00 0.00 175.55 173.81 1jnj s LEU 64 N -3.46 -0.03 -0.02 -3.49 2.34 -0.94 -0.91 118.68 112.17 1jnj s LEU 64 Ca 0.23 -0.36 0.01 0.00 0.06 0.00 0.00 54.13 54.06 1jnj s LEU 64 Cb -0.02 1.68 0.01 0.00 -0.56 0.00 0.00 46.19 47.30 1jnj s LEU 64 CO 0.04 -0.59 -0.02 -0.22 -1.06 0.00 0.00 176.35 174.50 1jnj s LEU 65 N -3.37 1.58 -0.30 1.48 0.20 -1.26 -2.52 118.68 114.49 1jnj s LEU 65 Ca 0.21 -0.05 0.01 0.00 0.69 0.00 0.00 54.13 54.99 1jnj s LEU 65 Cb 0.00 -0.22 0.09 0.00 -0.43 0.00 0.00 46.19 45.63 1jnj s LEU 65 CO 0.01 -0.03 0.05 -0.31 -0.29 0.00 0.00 176.35 175.78 1jnj s TYR 66 N 0.49 2.45 0.13 5.38 2.02 -0.96 -0.95 117.35 125.90 1jnj s TYR 66 Ca -0.05 -2.09 0.09 0.00 -0.37 0.00 0.00 57.07 54.65 1jnj s TYR 66 Cb -0.08 -2.03 -0.04 0.00 -0.40 0.00 0.00 41.96 39.41 1jnj s TYR 66 CO -0.01 -0.87 -0.16 1.52 -1.57 0.00 0.00 175.55 174.47 1jnj s TYR 67 N 1.36 2.57 0.03 2.71 -0.85 -0.65 -1.42 117.35 121.11 1jnj s TYR 67 Ca 0.06 -0.24 -0.09 0.00 -0.52 0.00 0.00 57.07 56.29 1jnj s TYR 67 Cb -0.18 -1.34 0.00 0.00 0.38 0.00 0.00 41.96 40.82 1jnj s TYR 67 CO -0.15 0.42 0.17 -0.08 -1.52 0.00 0.00 175.55 174.39 1jnj s THR 68 N -1.26 0.10 -1.31 -3.49 -1.32 -0.57 -1.20 115.64 106.60 1jnj s THR 68 Ca 0.20 -0.85 -0.12 0.00 -1.21 0.00 0.00 61.69 59.71 1jnj s THR 68 Cb -0.10 -0.77 0.13 0.00 -1.51 0.00 0.00 72.50 70.25 1jnj s THR 68 CO 0.11 -0.47 1.84 -0.62 -2.21 0.00 0.00 174.62 173.28 1jnj n GLU 69 N 0.92 3.36 -2.19 7.08 1.02 -1.26 -0.99 120.64 128.59 1jnj n GLU 69 Ca -0.20 -3.38 -0.38 0.00 -0.02 0.00 0.00 57.16 53.19 1jnj n GLU 69 Cb 0.58 -3.09 -0.01 0.00 -0.02 0.00 0.00 31.44 28.90 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 1.64 2.85 -0.25 -0.32 -0.71 -1.26 -4.43 117.98 115.49 1jnj s PHE 70 Ca 0.43 1.51 0.02 0.00 -1.04 0.00 0.00 56.93 57.85 1jnj s PHE 70 Cb 0.07 -3.47 0.06 0.00 -1.21 0.00 0.00 43.02 38.48 1jnj s PHE 70 CO -0.01 -1.69 -0.06 0.99 -1.34 0.00 0.00 175.22 173.11 1jnj s THR 71 N -1.45 1.77 -1.43 -4.49 2.01 -1.26 -0.72 115.64 110.07 1jnj s THR 71 Ca 0.62 -1.43 -0.14 0.00 0.31 0.00 0.00 61.69 61.05 1jnj s THR 71 Cb -0.32 -2.00 0.05 0.00 0.01 0.00 0.00 72.50 70.24 1jnj s THR 71 CO 0.39 -0.12 2.14 -0.81 -0.69 0.00 0.00 174.62 175.53 1jnj n PRO 72 N 4.57 2.93 -1.93 4.92 -0.04 -1.26 -4.87 135.00 139.32 1jnj n PRO 72 Ca -0.12 -2.74 -0.39 0.00 -0.04 0.00 0.00 63.50 60.21 1jnj n PRO 72 Cb 0.43 -3.31 -0.03 0.00 -0.04 0.00 0.00 33.50 30.56 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 3.24 3.32 0.00 0.52 -4.23 -1.26 -4.29 115.64 112.94 1jnj s THR 73 Ca 0.48 0.24 0.00 0.00 -1.18 0.00 0.00 61.69 61.22 1jnj s THR 73 Cb 0.12 -3.68 0.00 0.00 1.34 0.00 0.00 72.50 70.29 1jnj s THR 73 CO -0.06 -0.60 0.00 -0.62 -0.54 0.00 0.00 174.62 172.80 1jnj n GLU 74 N 8.94 0.00 -0.02 3.99 1.02 -1.26 -1.12 120.64 132.19 1jnj n GLU 74 Ca 0.24 0.00 0.01 0.00 -0.02 0.00 0.00 57.16 57.39 1jnj n GLU 74 Cb 0.51 0.00 0.01 0.00 -0.02 0.00 0.00 31.44 31.94 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 1.70 -2.35 3.49 5.02 -1.26 -5.02 118.16 119.74 1jnj n LYS 75 Ca 0.00 -1.17 -0.40 0.00 -2.02 0.00 0.00 58.31 54.72 1jnj n LYS 75 Cb 0.00 -0.82 -0.03 0.00 -0.02 0.00 0.00 35.03 34.16 1jnj n LYS 75 CO 0.00 0.00 0.00 0.34 -0.52 0.00 0.00 177.40 177.22 1jnj s ASP 76 N -0.73 5.90 -0.19 4.39 2.15 -0.28 -4.97 116.67 122.94 1jnj s ASP 76 Ca 0.02 0.00 -0.13 0.00 0.43 0.00 0.00 52.55 52.87 1jnj s ASP 76 Cb 0.01 -2.55 -0.05 0.00 -0.30 0.00 0.00 42.92 40.04 1jnj s ASP 76 CO 0.00 -1.95 0.26 -0.70 -0.17 0.00 0.00 175.17 172.61 1jnj s GLU 77 N 6.04 4.20 0.19 4.34 2.12 -1.26 -4.31 118.70 130.02 1jnj s GLU 77 Ca 0.50 -0.00 -0.10 0.00 0.36 0.00 0.00 54.97 55.72 1jnj s GLU 77 Cb -0.10 -3.46 -0.07 0.00 0.26 0.00 0.00 34.13 30.76 1jnj s GLU 77 CO 0.20 0.17 0.52 0.71 -0.54 0.00 0.00 175.26 176.31 1jnj s TYR 78 N 0.70 3.48 0.33 5.30 1.51 -1.26 -2.88 117.35 124.54 1jnj s TYR 78 Ca 0.14 0.87 -0.09 0.00 -1.01 0.00 0.00 57.07 56.98 1jnj s TYR 78 Cb -0.13 -2.25 0.02 0.00 -0.11 0.00 0.00 41.96 39.49 1jnj s TYR 78 CO 0.04 0.34 0.58 0.00 -1.11 0.00 0.00 175.55 175.40 1jnj s ALA 79 N -1.69 0.01 -0.11 3.71 0.00 -0.37 -1.94 121.76 121.36 1jnj s ALA 79 Ca 0.44 -1.10 0.01 0.00 0.00 0.00 0.00 51.96 51.31 1jnj s ALA 79 Cb -0.12 0.98 0.02 0.00 0.00 0.00 0.00 23.12 24.00 1jnj s ALA 79 CO 0.21 -0.87 -0.10 0.00 0.00 0.00 0.00 175.76 174.99 1jnj s ARG 81 N 1.34 3.34 -0.48 0.00 3.52 -0.68 -1.38 118.95 124.61 1jnj s ARG 81 Ca -0.01 -0.78 -0.19 0.00 -0.13 0.00 0.00 55.73 54.61 1jnj s ARG 81 Cb -0.14 -5.07 0.04 0.00 -1.56 0.00 0.00 34.95 28.22 1jnj s ARG 81 CO -0.05 -2.38 0.61 0.08 -0.81 0.00 0.00 175.30 172.75 1jnj s VAL 82 N 5.99 4.88 -0.35 7.11 1.01 -0.67 -3.88 120.40 134.49 1jnj s VAL 82 Ca 0.48 -0.29 0.01 0.00 0.00 0.00 0.00 61.98 62.18 1jnj s VAL 82 Cb -0.03 -4.24 0.11 0.00 0.00 0.00 0.00 36.38 32.21 1jnj s VAL 82 CO -0.03 -0.71 0.11 0.54 0.00 0.00 0.00 175.10 175.01 1jnj s ASN 83 N 2.39 4.19 0.67 3.32 4.22 -1.07 -0.99 114.94 127.67 1jnj s ASN 83 Ca 0.17 -1.99 -0.14 0.00 -2.14 0.00 0.00 52.86 48.77 1jnj s ASN 83 Cb -0.17 -1.13 0.00 0.00 1.28 0.00 0.00 41.25 41.23 1jnj s ASN 83 CO 0.14 -0.38 1.09 -2.28 -2.04 0.00 0.00 177.10 173.64 1jnj s HIS 84 N 1.16 2.73 0.38 1.54 2.46 -1.26 -1.77 115.29 120.52 1jnj s HIS 84 Ca 0.12 1.53 0.10 0.00 0.47 0.00 0.00 55.06 57.28 1jnj s HIS 84 Cb -0.19 -3.09 0.88 0.00 -0.13 0.00 0.00 32.58 30.05 1jnj s HIS 84 CO -0.16 -1.55 1.90 -0.24 -2.47 0.00 0.00 174.74 172.22 1jnj h VAL 85 N -0.18 0.85 0.00 0.89 3.04 -1.27 -1.68 116.25 117.90 1jnj h VAL 85 Ca -0.46 -0.21 0.00 0.00 -1.01 0.00 0.00 66.70 65.02 1jnj h VAL 85 Cb 1.23 0.18 0.00 0.00 -2.01 0.00 0.00 31.29 30.69 1jnj h VAL 85 CO 0.54 0.11 -0.31 1.07 -1.01 0.00 0.00 177.57 177.98 1jnj n THR 86 N -4.52 0.42 0.00 3.17 5.66 -1.26 -2.98 114.28 114.77 1jnj n THR 86 Ca 0.15 -0.25 -0.12 0.00 -3.05 0.00 0.00 64.05 60.79 1jnj n THR 86 Cb 0.45 -0.33 -0.07 0.00 -1.55 0.00 0.00 70.33 68.83 1jnj n THR 86 CO 0.00 0.00 0.00 -0.07 -3.05 0.00 0.00 175.07 171.95 1jnj h LEU 87 N 0.00 0.08 0.00 1.09 4.07 -1.68 -3.47 115.31 115.41 1jnj h LEU 87 Ca 0.00 -0.13 0.00 0.00 0.08 0.00 0.00 57.88 57.83 1jnj h LEU 87 Cb 0.71 -0.02 0.00 0.00 1.08 0.00 0.00 40.66 42.43 1jnj h LEU 87 CO 0.00 0.19 0.00 -0.24 -1.08 0.00 0.00 178.44 177.31 1jnj n SER 88 N -4.97 0.00 -4.49 -0.43 2.88 -1.16 -4.87 113.62 100.58 1jnj n SER 88 Ca -0.06 0.00 -0.34 0.00 -1.33 0.00 0.00 58.87 57.14 1jnj n SER 88 Cb 0.09 0.00 -0.12 0.00 -0.75 0.00 0.00 64.21 63.43 1jnj n SER 88 CO 0.00 0.00 0.00 -1.58 -1.23 0.00 0.00 175.04 172.23 1jnj s GLN 89 N 0.00 3.64 0.33 -1.46 0.74 -1.26 -5.06 119.66 116.59 1jnj s GLN 89 Ca 0.00 -0.53 -0.28 0.00 0.05 0.00 0.00 55.36 54.60 1jnj s GLN 89 Cb 0.00 -2.89 -0.10 0.00 1.10 0.00 0.00 33.01 31.12 1jnj s GLN 89 CO 0.00 0.25 1.23 -1.25 -0.55 0.00 0.00 175.29 174.97 1jnj s PRO 90 N 0.34 4.37 -0.27 1.67 0.04 -1.26 -4.81 135.00 135.08 1jnj s PRO 90 Ca -0.05 2.05 -0.03 0.00 0.04 0.00 0.00 61.00 63.02 1jnj s PRO 90 Cb -0.14 -3.04 0.03 0.00 0.04 0.00 0.00 34.50 31.39 1jnj s PRO 90 CO 0.03 -0.11 -0.02 0.15 0.04 0.00 0.00 177.00 177.09 1jnj s LYS 91 N -1.79 2.75 -1.33 4.56 1.02 -0.16 -4.95 119.74 119.83 1jnj s LYS 91 Ca 0.49 -1.05 -0.12 0.00 0.02 0.00 0.00 55.97 55.31 1jnj s LYS 91 Cb -0.36 -3.11 0.12 0.00 -0.52 0.00 0.00 37.83 33.95 1jnj s LYS 91 CO 0.48 -0.48 1.91 -0.89 -0.92 0.00 0.00 175.35 175.45 1jnj n ILE 92 N 4.69 4.00 -1.79 2.17 2.08 -1.26 -1.67 119.36 127.58 1jnj n ILE 92 Ca -0.15 -3.97 -0.43 0.00 0.56 0.00 0.00 62.75 58.76 1jnj n ILE 92 Cb 0.46 -2.45 -0.03 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 1.91 3.23 0.54 1.39 1.01 -0.48 -4.67 120.40 123.33 1jnj s VAL 93 Ca 0.44 0.26 -0.18 0.00 0.00 0.00 0.00 61.98 62.50 1jnj s VAL 93 Cb 0.09 -3.25 -0.06 0.00 0.00 0.00 0.00 36.38 33.16 1jnj s VAL 93 CO -0.02 -0.12 1.05 -0.54 0.00 0.00 0.00 175.10 175.48 1jnj s LYS 94 N 5.37 3.54 -0.56 2.72 1.02 -1.26 -1.04 119.74 129.53 1jnj s LYS 94 Ca 0.88 1.29 -0.27 0.00 0.02 0.00 0.00 55.97 57.89 1jnj s LYS 94 Cb -0.32 -2.06 -0.01 0.00 -0.52 0.00 0.00 37.83 34.92 1jnj s LYS 94 CO 0.35 -0.64 1.69 -0.46 -0.92 0.00 0.00 175.35 175.37 1jnj s TRP 95 N -2.21 1.89 0.34 3.18 -0.00 -0.82 -4.88 118.94 116.45 1jnj s TRP 95 Ca 0.66 0.62 -0.28 0.00 -0.00 0.00 0.00 56.10 57.09 1jnj s TRP 95 Cb -0.17 -4.21 -0.10 0.00 -0.00 0.00 0.00 33.47 28.99 1jnj s TRP 95 CO 0.29 -2.30 1.29 0.34 -0.00 0.00 0.00 176.95 176.56 1jnj s ASP 96 N 6.51 6.73 0.00 5.86 2.15 -1.18 -4.96 116.67 131.78 1jnj s ASP 96 Ca 0.63 2.65 0.00 0.00 0.43 0.00 0.00 52.55 56.26 1jnj s ASP 96 Cb -0.13 -2.65 0.00 0.00 -0.30 0.00 0.00 42.92 39.84 1jnj s ASP 96 CO 0.23 -0.56 0.00 -2.11 -0.17 0.00 0.00 175.17 172.56 1jnj n ARG 97 N 0.70 0.00 0.17 4.34 1.85 -1.26 -4.38 116.66 118.07 1jnj n ARG 97 Ca 0.01 0.00 -0.07 0.00 -1.00 0.00 0.00 57.85 56.79 1jnj n ARG 97 Cb 0.42 0.00 -0.03 0.00 -1.05 0.00 0.00 32.46 31.80 1jnj n ARG 97 CO 0.00 0.00 0.00 0.22 -0.01 0.00 0.00 177.63 177.84 1jnj h ASP 98 N 0.00 -0.39 0.00 2.89 3.58 -2.02 -3.51 116.42 116.98 1jnj h ASP 98 Ca 0.00 0.01 0.00 0.00 0.42 0.00 0.00 57.03 57.46 1jnj h ASP 98 Cb 0.00 0.10 0.00 0.00 1.72 0.00 0.00 39.33 41.15 1jnj h ASP 98 CO 0.00 -0.12 0.00 1.15 -2.88 0.00 0.00 179.24 177.39