#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 0.00 -1.63 2.02 -0.00 -1.26 -4.89 119.36 113.60 1jnj n ILE 1 Ca 0.00 0.00 -0.50 0.00 -0.00 0.00 0.00 62.75 62.25 1jnj n ILE 1 Cb 0.00 0.00 -0.05 0.00 -0.00 0.00 0.00 39.64 39.59 1jnj n ILE 1 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.55 176.55 1jnj n GLN 2 N 0.00 1.55 -2.75 0.38 1.13 -1.26 -4.94 117.38 111.49 1jnj n GLN 2 Ca 0.00 0.56 -0.41 0.00 -1.94 0.00 0.00 57.00 55.21 1jnj n GLN 2 Cb 0.00 -2.26 -0.04 0.00 0.11 0.00 0.00 30.24 28.05 1jnj n GLN 2 CO 0.00 0.00 0.00 1.03 -1.44 0.00 0.00 177.06 176.65 1jnj s ARG 3 N 0.96 4.61 0.50 -1.09 0.52 -1.26 -5.01 118.95 118.19 1jnj s ARG 3 Ca 0.84 1.39 -0.18 0.00 -0.52 0.00 0.00 55.73 57.25 1jnj s ARG 3 Cb -0.85 -3.42 -0.08 0.00 0.52 0.00 0.00 34.95 31.12 1jnj s ARG 3 CO 0.45 0.08 1.00 0.95 0.02 0.00 0.00 175.30 177.80 1jnj s THR 4 N 0.52 4.23 -0.22 0.02 -4.23 -1.26 -3.52 115.64 111.17 1jnj s THR 4 Ca 0.48 1.20 -0.29 0.00 -1.18 0.00 0.00 61.69 61.91 1jnj s THR 4 Cb -0.22 -3.58 -0.02 0.00 1.34 0.00 0.00 72.50 70.03 1jnj s THR 4 CO 0.28 -0.48 1.45 -2.16 -0.54 0.00 0.00 174.62 173.17 1jnj s PRO 5 N -3.69 3.95 -0.45 3.99 0.04 -1.26 -3.63 135.00 133.94 1jnj s PRO 5 Ca 0.62 1.58 -0.24 0.00 0.04 0.00 0.00 61.00 62.99 1jnj s PRO 5 Cb -0.12 -3.93 0.03 0.00 0.04 0.00 0.00 34.50 30.52 1jnj s PRO 5 CO 0.26 -1.09 0.87 0.21 0.04 0.00 0.00 177.00 177.29 1jnj s LYS 6 N 4.23 3.49 -0.13 4.56 2.20 -0.30 -4.94 119.74 128.86 1jnj s LYS 6 Ca 0.64 0.06 -0.15 0.00 -0.36 0.00 0.00 55.97 56.16 1jnj s LYS 6 Cb -0.22 -3.93 -0.05 0.00 -1.51 0.00 0.00 37.83 32.12 1jnj s LYS 6 CO 0.25 -1.17 0.37 0.42 -0.36 0.00 0.00 175.35 174.86 1jnj s ILE 7 N 3.56 5.24 -0.36 5.43 1.09 -1.26 -1.41 121.20 133.48 1jnj s ILE 7 Ca 0.34 0.73 0.01 0.00 -1.10 0.00 0.00 60.65 60.62 1jnj s ILE 7 Cb -0.11 -3.71 0.14 0.00 -1.06 0.00 0.00 42.46 37.73 1jnj s ILE 7 CO 0.25 0.39 0.25 0.00 -0.10 0.00 0.00 174.94 175.72 1jnj s GLN 8 N 0.34 0.56 -0.07 2.79 0.00 -0.21 -5.02 119.66 118.05 1jnj s GLN 8 Ca 0.21 -1.23 -0.30 0.00 -0.00 0.00 0.00 55.36 54.04 1jnj s GLN 8 Cb -0.14 -1.17 -0.02 0.00 0.00 0.00 0.00 33.01 31.67 1jnj s GLN 8 CO 0.07 -1.21 1.05 0.08 0.00 0.00 0.00 175.29 175.28 1jnj s VAL 9 N 1.14 4.67 0.21 3.63 1.01 -1.23 -3.25 120.40 126.59 1jnj s VAL 9 Ca 0.18 1.94 0.06 0.00 0.00 0.00 0.00 61.98 64.16 1jnj s VAL 9 Cb -0.21 -4.25 -0.04 0.00 0.00 0.00 0.00 36.38 31.88 1jnj s VAL 9 CO 0.00 0.03 0.22 -0.31 0.00 0.00 0.00 175.10 175.05 1jnj s TYR 10 N 1.84 3.23 -0.32 5.22 2.02 0.04 -0.25 117.35 129.14 1jnj s TYR 10 Ca 0.51 -0.04 0.02 0.00 -0.37 0.00 0.00 57.07 57.18 1jnj s TYR 10 Cb -0.20 -1.50 0.08 0.00 -0.40 0.00 0.00 41.96 39.94 1jnj s TYR 10 CO 0.21 0.50 0.02 -1.54 -1.57 0.00 0.00 175.55 173.17 1jnj s SER 11 N -3.59 4.78 0.07 2.29 1.04 -1.26 -1.22 113.70 115.79 1jnj s SER 11 Ca 0.33 -1.75 -0.35 0.00 0.48 0.00 0.00 55.95 54.66 1jnj s SER 11 Cb -0.09 -1.65 -0.18 0.00 0.10 0.00 0.00 66.02 64.20 1jnj s SER 11 CO 0.26 -0.33 1.53 0.03 0.98 0.00 0.00 173.24 175.71 1jnj h ARG 12 N 7.80 -1.08 -6.42 4.02 3.08 -1.72 -3.42 114.38 116.63 1jnj h ARG 12 Ca -0.13 0.07 -0.54 0.00 0.07 0.00 0.00 59.98 59.45 1jnj h ARG 12 Cb 1.04 0.25 -0.04 0.00 0.08 0.00 0.00 29.97 31.30 1jnj h ARG 12 CO 0.53 -0.72 -0.00 -1.01 -1.07 0.00 0.00 179.97 177.70 1jnj s HIS 13 N -5.74 3.63 0.02 3.04 3.76 -1.24 -4.99 115.29 113.76 1jnj s HIS 13 Ca -0.18 1.20 -0.30 0.00 -0.15 0.00 0.00 55.06 55.63 1jnj s HIS 13 Cb 0.03 -2.48 -0.05 0.00 1.11 0.00 0.00 32.58 31.20 1jnj s HIS 13 CO 0.56 0.40 1.18 -1.25 -0.85 0.00 0.00 174.74 174.78 1jnj s PRO 14 N -1.93 4.41 0.21 8.40 0.04 -1.26 -4.45 135.00 140.42 1jnj s PRO 14 Ca 0.40 1.71 -0.32 0.00 0.04 0.00 0.00 61.00 62.82 1jnj s PRO 14 Cb -0.16 -3.43 -0.14 0.00 0.04 0.00 0.00 34.50 30.81 1jnj s PRO 14 CO 0.20 -0.31 1.38 0.00 0.04 0.00 0.00 177.00 178.31 1jnj n ALA 15 N 4.38 0.67 -3.67 8.56 0.00 -1.26 -4.95 120.51 124.24 1jnj n ALA 15 Ca 0.09 0.43 -0.11 0.00 0.00 0.00 0.00 53.44 53.85 1jnj n ALA 15 Cb 0.47 -2.22 -0.12 0.00 0.00 0.00 0.00 19.45 17.57 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 -0.21 0.23 0.09 0.00 2.12 -1.26 -5.12 118.70 114.56 1jnj s GLU 16 Ca 0.71 0.82 -0.31 0.00 0.36 0.00 0.00 54.97 56.55 1jnj s GLU 16 Cb -0.71 0.07 -0.10 0.00 0.26 0.00 0.00 34.13 33.65 1jnj s GLU 16 CO 0.49 -0.25 1.90 -1.71 -0.54 0.00 0.00 175.26 175.15 1jnj n ASN 17 N 5.13 4.14 0.00 -1.70 5.15 -1.26 -2.78 115.26 123.94 1jnj n ASN 17 Ca -0.11 0.95 0.00 0.00 -0.60 0.00 0.00 54.58 54.82 1jnj n ASN 17 Cb 0.51 -1.55 0.00 0.00 -0.53 0.00 0.00 39.78 38.21 1jnj n ASN 17 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1jnj n GLY 18 N 4.38 1.75 3.66 8.20 0.00 -1.25 -4.96 105.19 116.97 1jnj n GLY 18 Ca 0.19 -0.30 -0.41 0.00 0.00 0.00 0.00 46.02 45.50 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 4.24 -0.14 1.61 2.36 -1.12 -4.94 119.74 121.75 1jnj s LYS 19 Ca 0.00 0.82 -0.37 0.00 -2.55 0.00 0.00 55.97 53.88 1jnj s LYS 19 Cb 0.00 -3.59 -0.14 0.00 -1.05 0.00 0.00 37.83 33.05 1jnj s LYS 19 CO 0.00 -0.32 1.76 0.43 1.55 0.00 0.00 175.35 178.77 1jnj n SER 20 N 5.28 2.85 -1.46 1.43 7.64 -1.26 -4.41 113.62 123.70 1jnj n SER 20 Ca 0.02 1.03 0.00 0.00 1.01 0.00 0.00 58.87 60.93 1jnj n SER 20 Cb 0.49 -1.27 0.00 0.00 -1.01 0.00 0.00 64.21 62.42 1jnj n SER 20 CO 0.00 0.00 0.00 0.59 -3.01 0.00 0.00 175.04 172.62 1jnj n ASN 21 N 5.58 1.74 -3.68 6.43 5.03 0.44 -5.00 115.26 125.80 1jnj n ASN 21 Ca 0.23 -0.73 -0.19 0.00 0.87 0.00 0.00 54.58 54.77 1jnj n ASN 21 Cb 0.22 0.00 -0.17 0.00 -1.02 0.00 0.00 39.78 38.81 1jnj n ASN 21 CO 0.00 0.00 0.00 -0.36 -1.83 0.00 0.00 177.26 175.07 1jnj s PHE 22 N -0.23 -0.02 -0.13 3.10 0.08 -1.26 -2.41 117.98 117.11 1jnj s PHE 22 Ca 0.00 0.37 -0.01 0.00 0.12 0.00 0.00 56.93 57.40 1jnj s PHE 22 Cb 0.00 -0.39 -0.02 0.00 -0.57 0.00 0.00 43.02 42.04 1jnj s PHE 22 CO 0.00 -0.21 -0.08 -1.17 -0.10 0.00 0.00 175.22 173.66 1jnj s LEU 23 N 2.12 3.02 -0.33 -0.37 2.96 -0.23 -1.74 118.68 124.12 1jnj s LEU 23 Ca 0.03 -0.18 -0.01 0.00 -0.22 0.00 0.00 54.13 53.74 1jnj s LEU 23 Cb -0.12 -1.70 0.11 0.00 0.50 0.00 0.00 46.19 44.99 1jnj s LEU 23 CO -0.04 0.21 0.15 0.20 -1.32 0.00 0.00 176.35 175.55 1jnj s ASN 24 N 0.11 3.60 -1.25 3.68 -0.87 -0.36 -0.95 114.94 118.90 1jnj s ASN 24 Ca -0.03 -1.74 -0.14 0.00 -1.57 0.00 0.00 52.86 49.38 1jnj s ASN 24 Cb -0.14 -0.61 0.15 0.00 -0.02 0.00 0.00 41.25 40.63 1jnj s ASN 24 CO 0.04 -0.39 1.58 0.00 -2.57 0.00 0.00 177.10 175.76 1jnj s TYR 26 N 1.95 3.45 -0.01 0.00 5.04 -1.20 -3.85 117.35 122.74 1jnj s TYR 26 Ca 0.45 1.41 0.04 0.00 -2.44 0.00 0.00 57.07 56.53 1jnj s TYR 26 Cb 0.01 -3.41 -0.01 0.00 0.35 0.00 0.00 41.96 38.90 1jnj s TYR 26 CO 0.01 -1.15 -0.13 0.08 -1.34 0.00 0.00 175.55 173.02 1jnj s VAL 27 N 0.20 1.05 0.16 3.14 1.01 -1.21 -1.05 120.40 123.70 1jnj s VAL 27 Ca 0.54 -0.58 -0.05 0.00 0.00 0.00 0.00 61.98 61.89 1jnj s VAL 27 Cb -0.31 -0.88 0.02 0.00 0.00 0.00 0.00 36.38 35.20 1jnj s VAL 27 CO 0.34 0.29 0.29 -1.54 0.00 0.00 0.00 175.10 174.48 1jnj n SER 28 N 2.73 -0.84 0.00 3.32 3.41 -0.50 -3.26 113.62 118.47 1jnj n SER 28 Ca -0.14 -1.69 0.00 0.00 -0.26 0.00 0.00 58.87 56.78 1jnj n SER 28 Cb 0.55 1.42 0.00 0.00 -0.26 0.00 0.00 64.21 65.93 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 -0.22 2.68 3.84 5.00 0.00 -1.25 -1.15 105.19 114.08 1jnj n GLY 29 Ca -0.03 0.00 -0.30 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 -0.63 1.36 -0.20 1.61 -0.12 -1.24 -4.65 117.98 114.10 1jnj s PHE 30 Ca 0.00 0.39 -0.30 0.00 -0.05 0.00 0.00 56.93 56.97 1jnj s PHE 30 Cb 0.00 -3.90 0.15 0.00 -0.63 0.00 0.00 43.02 38.63 1jnj s PHE 30 CO 0.00 -2.95 1.10 -3.38 -0.05 0.00 0.00 175.22 169.94 1jnj s HIS 31 N -3.63 -0.28 0.00 3.49 -3.43 -1.23 -1.88 115.29 108.33 1jnj s HIS 31 Ca 0.73 0.49 0.00 0.00 -0.80 0.00 0.00 55.06 55.47 1jnj s HIS 31 Cb -0.06 0.46 0.00 0.00 -1.43 0.00 0.00 32.58 31.55 1jnj s HIS 31 CO 0.54 -0.25 0.00 -0.35 -2.00 0.00 0.00 174.74 172.67 1jnj n PRO 32 N 0.72 1.20 0.03 -0.38 -0.04 -1.26 -4.00 135.00 131.26 1jnj n PRO 32 Ca -0.08 0.00 0.11 0.00 -0.04 0.00 0.00 63.50 63.50 1jnj n PRO 32 Cb 0.58 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 34.04 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 0.59 -4.17 3.54 3.41 -1.26 -4.77 113.62 110.96 1jnj n SER 33 Ca 0.00 -0.14 -0.43 0.00 -0.26 0.00 0.00 58.87 58.04 1jnj n SER 33 Cb 0.00 0.87 0.00 0.00 -0.26 0.00 0.00 64.21 64.82 1jnj n SER 33 CO 0.00 0.00 0.00 -0.67 -0.16 0.00 0.00 175.04 174.21 1jnj n ASP 34 N -2.06 4.57 -4.14 4.04 2.03 -1.26 -4.91 116.55 114.81 1jnj n ASP 34 Ca 0.01 -2.91 -0.20 0.00 0.52 0.00 0.00 54.79 52.21 1jnj n ASP 34 Cb 0.46 -1.67 -0.13 0.00 -0.72 0.00 0.00 41.12 39.06 1jnj n ASP 34 CO 0.00 0.00 0.00 -0.51 -1.92 0.00 0.00 177.20 174.77 1jnj s ILE 35 N 3.20 1.11 -0.13 5.18 2.07 -1.26 -1.33 121.20 130.04 1jnj s ILE 35 Ca 0.49 -0.99 0.02 0.00 -1.41 0.00 0.00 60.65 58.76 1jnj s ILE 35 Cb 0.08 -1.01 0.01 0.00 0.13 0.00 0.00 42.46 41.67 1jnj s ILE 35 CO -0.00 0.01 -0.20 -1.61 -1.91 0.00 0.00 174.94 171.23 1jnj s GLU 36 N -1.13 2.75 -0.41 3.50 2.02 -0.47 -4.96 118.70 120.00 1jnj s GLU 36 Ca 0.02 -0.76 0.06 0.00 0.02 0.00 0.00 54.97 54.31 1jnj s GLU 36 Cb -0.08 -2.23 0.21 0.00 0.10 0.00 0.00 34.13 32.13 1jnj s GLU 36 CO 0.01 -0.01 0.48 0.28 0.02 0.00 0.00 175.26 176.03 1jnj n VAL 37 N 4.07 -0.85 -2.12 2.63 0.31 -1.26 -1.36 118.33 119.75 1jnj n VAL 37 Ca -0.20 -3.42 -0.42 0.00 -0.01 0.00 0.00 64.34 60.29 1jnj n VAL 37 Cb 0.52 -1.44 -0.03 0.00 -0.91 0.00 0.00 33.84 31.98 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 -0.55 6.76 0.03 4.52 1.01 -1.26 -4.78 116.67 122.39 1jnj s ASP 38 Ca 0.34 2.14 -0.30 0.00 0.71 0.00 0.00 52.55 55.43 1jnj s ASP 38 Cb 0.11 -2.54 -0.04 0.00 1.01 0.00 0.00 42.92 41.45 1jnj s ASP 38 CO -0.15 -0.84 1.02 -0.76 0.21 0.00 0.00 175.17 174.64 1jnj s LEU 39 N 3.40 4.39 -0.19 1.23 1.02 -1.26 -1.47 118.68 125.79 1jnj s LEU 39 Ca 0.68 1.74 -0.05 0.00 0.02 0.00 0.00 54.13 56.52 1jnj s LEU 39 Cb -0.31 -3.57 0.10 0.00 0.02 0.00 0.00 46.19 42.42 1jnj s LEU 39 CO 0.26 -0.27 0.35 -0.22 0.02 0.00 0.00 176.35 176.50 1jnj s LEU 40 N 0.88 -0.52 0.00 1.79 1.98 -0.32 -0.93 118.68 121.56 1jnj s LEU 40 Ca 0.52 0.59 0.00 0.00 -2.89 0.00 0.00 54.13 52.35 1jnj s LEU 40 Cb -0.23 1.05 0.00 0.00 0.66 0.00 0.00 46.19 47.67 1jnj s LEU 40 CO 0.29 -0.26 0.00 0.29 -1.89 0.00 0.00 176.35 174.78 1jnj n LYS 41 N 5.37 2.90 -0.33 1.98 5.02 -0.45 -1.35 118.16 131.30 1jnj n LYS 41 Ca -0.06 0.00 -0.04 0.00 -2.02 0.00 0.00 58.31 56.18 1jnj n LYS 41 Cb 0.50 0.00 0.08 0.00 -0.02 0.00 0.00 35.03 35.59 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 1.12 0.00 4.39 7.08 -1.90 -3.42 115.58 122.85 1jnj h ASN 42 Ca 0.00 -0.11 -0.04 0.00 -3.08 0.00 0.00 56.30 53.07 1jnj h ASN 42 Cb 0.00 -0.29 -0.04 0.00 -2.08 0.00 0.00 38.32 35.92 1jnj h ASN 42 CO 0.00 0.91 -0.02 0.61 -2.08 0.00 0.00 177.43 176.85 1jnj n GLY 43 N -1.09 -0.44 2.76 9.14 0.00 -1.26 -5.09 105.19 109.21 1jnj n GLY 43 Ca 0.09 -0.03 -0.20 0.00 0.00 0.00 0.00 46.02 45.88 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 0.03 0.32 0.09 1.61 2.12 -1.26 -5.14 118.70 116.46 1jnj s GLU 44 Ca 0.02 0.17 -0.26 0.00 0.36 0.00 0.00 54.97 55.26 1jnj s GLU 44 Cb 0.09 -0.68 -0.06 0.00 0.26 0.00 0.00 34.13 33.74 1jnj s GLU 44 CO -0.02 -0.25 0.81 0.50 -0.54 0.00 0.00 175.26 175.76 1jnj s ARG 45 N 1.70 4.56 -0.58 4.30 3.52 -1.26 -1.35 118.95 129.84 1jnj s ARG 45 Ca -0.00 1.18 -0.19 0.00 -0.13 0.00 0.00 55.73 56.59 1jnj s ARG 45 Cb -0.13 -3.34 0.10 0.00 -1.56 0.00 0.00 34.95 30.02 1jnj s ARG 45 CO -0.03 0.33 0.68 0.42 -0.81 0.00 0.00 175.30 175.89 1jnj s ILE 46 N -0.29 4.85 0.04 4.11 1.01 -0.11 -4.90 121.20 125.91 1jnj s ILE 46 Ca 0.40 -0.97 0.09 0.00 0.00 0.00 0.00 60.65 60.18 1jnj s ILE 46 Cb -0.22 -4.46 -0.17 0.00 0.01 0.00 0.00 42.46 37.62 1jnj s ILE 46 CO 0.25 -1.08 1.20 -0.33 0.00 0.00 0.00 174.94 174.98 1jnj h GLU 47 N 9.15 0.00 -5.21 2.79 5.08 -1.96 -3.40 114.58 121.04 1jnj h GLU 47 Ca -0.29 0.00 -0.67 0.00 -1.00 0.00 0.00 59.36 57.40 1jnj h GLU 47 Cb 1.09 0.00 -0.06 0.00 0.50 0.00 0.00 28.75 30.28 1jnj h GLU 47 CO 1.08 0.82 2.43 1.63 -1.00 0.00 0.00 179.01 183.97 1jnj n LYS 48 N -3.27 2.93 -3.69 2.33 5.02 -1.26 -4.92 118.16 115.30 1jnj n LYS 48 Ca -0.03 -2.97 -0.37 0.00 -2.02 0.00 0.00 58.31 52.93 1jnj n LYS 48 Cb 0.92 -3.43 -0.10 0.00 -0.02 0.00 0.00 35.03 32.40 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 4.39 5.15 -1.16 -0.18 1.01 -1.26 -4.61 120.40 123.73 1jnj s VAL 49 Ca 0.53 0.11 -0.04 0.00 0.00 0.00 0.00 61.98 62.58 1jnj s VAL 49 Cb 0.07 -3.41 0.17 0.00 0.00 0.00 0.00 36.38 33.21 1jnj s VAL 49 CO 0.03 0.33 2.28 1.21 0.00 0.00 0.00 175.10 178.95 1jnj n GLU 50 N 4.54 4.54 -1.30 2.72 2.13 0.75 -4.94 120.64 129.09 1jnj n GLU 50 Ca -0.15 -3.64 -0.30 0.00 0.66 0.00 0.00 57.16 53.72 1jnj n GLU 50 Cb 0.52 -2.54 0.11 0.00 0.27 0.00 0.00 31.44 29.80 1jnj n GLU 50 CO 0.00 0.00 0.00 -3.38 -0.41 0.00 0.00 177.13 173.34 1jnj s HIS 51 N -2.06 2.54 -1.81 4.31 -3.43 -1.26 -4.30 115.29 109.29 1jnj s HIS 51 Ca 0.51 1.36 0.29 0.00 -0.80 0.00 0.00 55.06 56.42 1jnj s HIS 51 Cb 0.21 -3.09 1.30 0.00 -1.43 0.00 0.00 32.58 29.57 1jnj s HIS 51 CO -0.13 -2.00 1.90 0.45 -2.00 0.00 0.00 174.74 172.96 1jnj n SER 52 N -3.63 0.54 -1.07 7.38 2.88 -0.11 -4.98 113.62 114.62 1jnj n SER 52 Ca 0.08 -0.76 0.06 0.00 -1.33 0.00 0.00 58.87 56.91 1jnj n SER 52 Cb 0.54 -0.05 -0.01 0.00 -0.75 0.00 0.00 64.21 63.94 1jnj n SER 52 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 1jnj n ASP 53 N -0.81 -6.41 -4.67 -3.46 8.00 -1.26 -4.70 116.55 103.24 1jnj n ASP 53 Ca 0.16 0.45 -0.43 0.00 0.71 0.00 0.00 54.79 55.69 1jnj n ASP 53 Cb 0.26 -1.27 -0.02 0.00 -0.02 0.00 0.00 41.12 40.07 1jnj n ASP 53 CO 0.00 0.00 0.00 -0.22 -0.39 0.00 0.00 177.20 176.59 1jnj s LEU 54 N 0.00 4.23 -0.55 0.64 1.98 -1.26 -4.26 118.68 119.46 1jnj s LEU 54 Ca 0.00 1.78 0.04 0.00 -2.89 0.00 0.00 54.13 53.06 1jnj s LEU 54 Cb 0.00 -3.55 0.17 0.00 0.66 0.00 0.00 46.19 43.47 1jnj s LEU 54 CO 0.00 -0.70 0.40 -0.55 -1.89 0.00 0.00 176.35 173.62 1jnj s SER 55 N 1.82 3.19 -0.04 3.68 0.15 -0.29 -5.01 113.70 117.20 1jnj s SER 55 Ca 0.56 -3.39 -0.30 0.00 0.70 0.00 0.00 55.95 53.52 1jnj s SER 55 Cb -0.24 -1.04 -0.05 0.00 -1.71 0.00 0.00 66.02 62.98 1jnj s SER 55 CO 0.19 -0.14 1.44 0.72 1.20 0.00 0.00 173.24 176.65 1jnj s PHE 56 N -0.61 2.62 0.22 3.44 -0.71 -1.26 -3.77 117.98 117.91 1jnj s PHE 56 Ca 0.28 0.68 -0.30 0.00 -1.04 0.00 0.00 56.93 56.55 1jnj s PHE 56 Cb -0.03 -3.70 -0.09 0.00 -1.21 0.00 0.00 43.02 37.99 1jnj s PHE 56 CO -0.17 -2.69 1.37 0.45 -1.34 0.00 0.00 175.22 172.84 1jnj s SER 57 N 2.28 6.79 0.00 1.98 0.15 -1.26 -4.88 113.70 118.76 1jnj s SER 57 Ca 0.65 2.52 0.00 0.00 0.70 0.00 0.00 55.95 59.82 1jnj s SER 57 Cb -0.30 -2.62 0.00 0.00 -1.71 0.00 0.00 66.02 61.39 1jnj s SER 57 CO 0.25 -0.60 0.45 0.29 1.20 0.00 0.00 173.24 174.82 1jnj n LYS 58 N 2.51 0.80 0.00 5.44 5.02 -1.26 -3.50 118.16 127.16 1jnj n LYS 58 Ca 0.06 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.35 1jnj n LYS 58 Cb 0.42 -1.35 0.00 0.00 -0.02 0.00 0.00 35.03 34.08 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 0.03 0.00 -2.73 4.39 9.92 -1.26 -4.98 116.55 121.92 1jnj n ASP 59 Ca 0.00 0.00 -0.07 0.00 -0.53 0.00 0.00 54.79 54.19 1jnj n ASP 59 Cb 0.18 0.00 0.06 0.00 -0.64 0.00 0.00 41.12 40.71 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 -2.57 -4.12 1.24 4.27 -1.24 -5.15 117.44 109.86 1jnj n TRP 60 Ca 0.00 -1.45 -0.07 0.00 -3.89 0.00 0.00 57.50 52.08 1jnj n TRP 60 Cb 0.00 1.43 -0.03 0.00 -1.36 0.00 0.00 31.31 31.36 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 1.63 0.28 -3.47 -0.67 3.41 -1.23 -5.04 113.62 108.53 1jnj n SER 61 Ca 0.07 -1.73 0.01 0.00 -0.26 0.00 0.00 58.87 56.95 1jnj n SER 61 Cb 0.65 0.47 -0.04 0.00 -0.26 0.00 0.00 64.21 65.03 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 -2.29 -0.83 0.33 7.33 5.36 -0.79 -4.59 117.98 122.50 1jnj s PHE 62 Ca 0.11 1.45 -0.15 0.00 -0.96 0.00 0.00 56.93 57.37 1jnj s PHE 62 Cb 0.01 0.50 0.03 0.00 -0.34 0.00 0.00 43.02 43.22 1jnj s PHE 62 CO 0.08 -0.41 0.70 1.52 -1.46 0.00 0.00 175.22 175.64 1jnj s TYR 63 N 2.50 0.16 -0.12 10.12 -0.85 -1.25 -3.66 117.35 124.26 1jnj s TYR 63 Ca -0.04 -0.69 -0.30 0.00 -0.52 0.00 0.00 57.07 55.52 1jnj s TYR 63 Cb -0.07 0.63 0.10 0.00 0.38 0.00 0.00 41.96 43.00 1jnj s TYR 63 CO -0.18 -1.36 0.87 -0.48 -1.52 0.00 0.00 175.55 172.88 1jnj s LEU 64 N -3.04 -0.49 -0.15 -3.49 2.34 -1.20 -1.14 118.68 111.50 1jnj s LEU 64 Ca 0.17 0.55 -0.06 0.00 0.06 0.00 0.00 54.13 54.85 1jnj s LEU 64 Cb -0.04 2.14 -0.04 0.00 -0.56 0.00 0.00 46.19 47.69 1jnj s LEU 64 CO 0.11 -0.44 0.06 -0.22 -1.06 0.00 0.00 176.35 174.79 1jnj s LEU 65 N -1.09 3.83 -0.40 1.48 0.20 -1.26 -3.30 118.68 118.13 1jnj s LEU 65 Ca -0.05 0.14 0.01 0.00 0.69 0.00 0.00 54.13 54.92 1jnj s LEU 65 Cb -0.00 -1.94 0.13 0.00 -0.43 0.00 0.00 46.19 43.95 1jnj s LEU 65 CO 0.05 0.25 0.22 -0.31 -0.29 0.00 0.00 176.35 176.27 1jnj s TYR 66 N -0.08 1.47 0.05 5.38 1.51 -1.25 -0.94 117.35 123.49 1jnj s TYR 66 Ca 0.06 -2.07 0.04 0.00 -1.01 0.00 0.00 57.07 54.09 1jnj s TYR 66 Cb -0.12 -1.50 -0.02 0.00 -0.11 0.00 0.00 41.96 40.20 1jnj s TYR 66 CO 0.01 -0.81 -0.12 1.52 -1.11 0.00 0.00 175.55 175.05 1jnj s TYR 67 N 0.71 1.05 0.08 2.71 1.13 -1.26 -2.68 117.35 119.09 1jnj s TYR 67 Ca 0.17 -0.40 0.01 0.00 -1.41 0.00 0.00 57.07 55.45 1jnj s TYR 67 Cb -0.24 -0.61 -0.04 0.00 -1.10 0.00 0.00 41.96 39.97 1jnj s TYR 67 CO -0.01 0.01 -0.06 -0.08 -2.51 0.00 0.00 175.55 172.90 1jnj s THR 68 N -1.03 0.60 -1.01 -3.49 -1.32 -0.13 -0.17 115.64 109.08 1jnj s THR 68 Ca -0.02 -1.81 -0.18 0.00 -1.21 0.00 0.00 61.69 58.47 1jnj s THR 68 Cb -0.09 -1.52 0.12 0.00 -1.51 0.00 0.00 72.50 69.51 1jnj s THR 68 CO 0.01 -0.83 1.26 -0.70 -2.21 0.00 0.00 174.62 172.15 1jnj s GLU 69 N -3.57 3.71 0.13 7.08 -6.30 -1.26 -1.07 118.70 117.42 1jnj s GLU 69 Ca 0.08 -1.83 -0.21 0.00 -2.50 0.00 0.00 54.97 50.51 1jnj s GLU 69 Cb 0.04 -5.04 -0.07 0.00 0.00 0.00 0.00 34.13 29.05 1jnj s GLU 69 CO -0.05 -1.86 0.66 -0.59 0.02 0.00 0.00 175.26 173.44 1jnj s PHE 70 N 2.90 3.82 -0.26 5.30 -0.71 -1.01 -4.81 117.98 123.20 1jnj s PHE 70 Ca 0.38 1.41 0.02 0.00 -1.04 0.00 0.00 56.93 57.70 1jnj s PHE 70 Cb -0.03 -2.60 0.07 0.00 -1.21 0.00 0.00 43.02 39.24 1jnj s PHE 70 CO -0.07 0.53 -0.06 0.99 -1.34 0.00 0.00 175.22 175.26 1jnj s THR 71 N -1.19 1.92 -1.34 -4.49 2.01 -1.26 -0.42 115.64 110.86 1jnj s THR 71 Ca 0.33 -1.57 -0.17 0.00 0.31 0.00 0.00 61.69 60.60 1jnj s THR 71 Cb -0.20 -2.14 0.04 0.00 0.01 0.00 0.00 72.50 70.21 1jnj s THR 71 CO 0.22 -0.14 1.99 -0.81 -0.69 0.00 0.00 174.62 175.18 1jnj n PRO 72 N 4.51 2.88 -1.85 4.92 -0.04 -1.26 -4.89 135.00 139.27 1jnj n PRO 72 Ca -0.11 -2.86 -0.37 0.00 -0.04 0.00 0.00 63.50 60.13 1jnj n PRO 72 Cb 0.43 -3.38 -0.03 0.00 -0.04 0.00 0.00 33.50 30.47 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 4.09 3.22 0.00 0.52 -4.23 -1.26 -3.96 115.64 114.02 1jnj s THR 73 Ca 0.52 0.11 0.00 0.00 -1.18 0.00 0.00 61.69 61.14 1jnj s THR 73 Cb 0.09 -3.58 0.00 0.00 1.34 0.00 0.00 72.50 70.35 1jnj s THR 73 CO 0.01 -0.56 0.00 -0.62 -0.54 0.00 0.00 174.62 172.90 1jnj n GLU 74 N 9.11 0.00 -0.27 3.99 1.02 -1.26 -1.65 120.64 131.58 1jnj n GLU 74 Ca 0.27 0.00 0.08 0.00 -0.02 0.00 0.00 57.16 57.49 1jnj n GLU 74 Cb 0.53 0.00 0.18 0.00 -0.02 0.00 0.00 31.44 32.12 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 1.62 -2.14 3.49 5.02 -1.26 -4.94 118.16 119.95 1jnj n LYS 75 Ca 0.00 -2.80 -0.39 0.00 -2.02 0.00 0.00 58.31 53.11 1jnj n LYS 75 Cb 0.00 -1.60 -0.03 0.00 -0.02 0.00 0.00 35.03 33.38 1jnj n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 1jnj s ASP 76 N -2.78 5.44 0.60 4.39 1.11 -0.66 -4.95 116.67 119.82 1jnj s ASP 76 Ca 0.35 0.16 -0.18 0.00 0.18 0.00 0.00 52.55 53.07 1jnj s ASP 76 Cb 0.31 -2.54 -0.03 0.00 1.07 0.00 0.00 42.92 41.74 1jnj s ASP 76 CO 0.02 -2.28 1.17 -0.70 1.18 0.00 0.00 175.17 174.56 1jnj s GLU 77 N 6.78 2.99 -0.01 8.23 2.12 -1.26 -4.56 118.70 133.00 1jnj s GLU 77 Ca 0.61 1.70 0.07 0.00 0.36 0.00 0.00 54.97 57.70 1jnj s GLU 77 Cb -0.12 -1.95 -0.02 0.00 0.26 0.00 0.00 34.13 32.31 1jnj s GLU 77 CO 0.19 -1.16 -0.21 0.71 -0.54 0.00 0.00 175.26 174.25 1jnj s TYR 78 N -1.78 1.91 0.23 5.30 1.51 -1.26 -2.95 117.35 120.31 1jnj s TYR 78 Ca 0.74 -0.36 -0.07 0.00 -1.01 0.00 0.00 57.07 56.37 1jnj s TYR 78 Cb -0.27 -1.21 -0.02 0.00 -0.11 0.00 0.00 41.96 40.34 1jnj s TYR 78 CO 0.33 -0.01 0.31 0.00 -1.11 0.00 0.00 175.55 175.08 1jnj s ALA 79 N -0.56 0.49 -0.06 3.71 0.00 -0.46 -2.60 121.76 122.28 1jnj s ALA 79 Ca 0.08 -1.31 -0.01 0.00 0.00 0.00 0.00 51.96 50.73 1jnj s ALA 79 Cb -0.08 1.23 0.03 0.00 0.00 0.00 0.00 23.12 24.29 1jnj s ALA 79 CO -0.00 -0.73 -0.01 0.00 0.00 0.00 0.00 175.76 175.02 1jnj s ARG 81 N 1.69 3.29 -0.27 0.00 3.52 -0.54 -1.43 118.95 125.21 1jnj s ARG 81 Ca 0.01 2.10 -0.03 0.00 -0.13 0.00 0.00 55.73 57.67 1jnj s ARG 81 Cb -0.13 -2.28 0.09 0.00 -1.56 0.00 0.00 34.95 31.07 1jnj s ARG 81 CO -0.04 -1.02 0.10 0.08 -0.81 0.00 0.00 175.30 173.61 1jnj s VAL 82 N -1.38 0.34 -0.50 7.11 1.01 -0.62 -4.25 120.40 122.11 1jnj s VAL 82 Ca 0.70 -0.88 0.03 0.00 0.00 0.00 0.00 61.98 61.83 1jnj s VAL 82 Cb -0.37 -1.18 0.16 0.00 0.00 0.00 0.00 36.38 34.99 1jnj s VAL 82 CO 0.44 -0.58 0.34 0.21 0.00 0.00 0.00 175.10 175.51 1jnj s ASN 83 N 1.90 3.17 0.77 3.32 2.47 -0.46 -1.17 114.94 124.94 1jnj s ASN 83 Ca 0.07 -3.09 -0.11 0.00 0.42 0.00 0.00 52.86 50.15 1jnj s ASN 83 Cb -0.17 -0.96 0.06 0.00 -1.45 0.00 0.00 41.25 38.73 1jnj s ASN 83 CO -0.26 -0.19 1.08 -2.28 -3.72 0.00 0.00 177.10 171.74 1jnj s HIS 84 N -0.20 2.78 0.31 0.43 5.65 -1.26 -1.37 115.29 121.63 1jnj s HIS 84 Ca 0.25 1.35 0.02 0.00 0.25 0.00 0.00 55.06 56.93 1jnj s HIS 84 Cb -0.09 -3.03 0.57 0.00 -1.18 0.00 0.00 32.58 28.85 1jnj s HIS 84 CO -0.11 -1.70 1.92 -0.24 -0.65 0.00 0.00 174.74 173.96 1jnj h VAL 85 N -1.05 1.05 0.00 0.89 3.04 -1.60 -1.44 116.25 117.15 1jnj h VAL 85 Ca -0.45 -0.33 -0.01 0.00 -1.01 0.00 0.00 66.70 64.89 1jnj h VAL 85 Cb 1.24 -0.01 -0.00 0.00 -2.01 0.00 0.00 31.29 30.52 1jnj h VAL 85 CO 0.56 0.18 -0.05 0.00 -1.01 0.00 0.00 177.57 177.25 1jnj h THR 86 N 0.98 0.10 0.31 3.17 1.03 -1.92 -3.11 112.91 113.46 1jnj h THR 86 Ca 0.38 -0.92 -0.02 0.00 -0.01 0.00 0.00 66.41 65.84 1jnj h THR 86 Cb 0.22 1.84 0.00 0.00 -1.07 0.00 0.00 68.15 69.14 1jnj h THR 86 CO -0.14 0.05 -0.15 -0.07 -0.01 0.00 0.00 175.52 175.20 1jnj h LEU 87 N 0.00 -0.36 0.00 0.00 4.07 -1.73 -3.47 115.31 113.82 1jnj h LEU 87 Ca -0.00 0.01 0.00 0.00 0.08 0.00 0.00 57.88 57.97 1jnj h LEU 87 Cb 0.84 0.09 0.00 0.00 1.08 0.00 0.00 40.66 42.67 1jnj h LEU 87 CO 0.01 -0.04 0.00 -0.24 -1.08 0.00 0.00 178.44 177.09 1jnj n SER 88 N -4.33 0.00 -4.68 -0.43 2.88 -0.61 -4.91 113.62 101.53 1jnj n SER 88 Ca -0.05 0.00 -0.37 0.00 -1.33 0.00 0.00 58.87 57.12 1jnj n SER 88 Cb 0.17 0.00 -0.08 0.00 -0.75 0.00 0.00 64.21 63.55 1jnj n SER 88 CO 0.00 0.00 0.00 -1.10 -1.23 0.00 0.00 175.04 172.71 1jnj s GLN 89 N 0.00 4.16 -0.64 -1.46 -0.21 -1.26 -5.04 119.66 115.21 1jnj s GLN 89 Ca 0.00 0.01 -0.27 0.00 0.02 0.00 0.00 55.36 55.12 1jnj s GLN 89 Cb 0.00 -3.50 0.01 0.00 1.00 0.00 0.00 33.01 30.52 1jnj s GLN 89 CO 0.00 0.07 1.46 -1.25 -2.12 0.00 0.00 175.29 173.45 1jnj s PRO 90 N 0.99 3.11 -0.55 2.91 0.04 -1.26 -4.72 135.00 135.52 1jnj s PRO 90 Ca 0.14 0.22 -0.26 0.00 0.04 0.00 0.00 61.00 61.14 1jnj s PRO 90 Cb -0.14 -4.20 0.04 0.00 0.04 0.00 0.00 34.50 30.24 1jnj s PRO 90 CO 0.05 -2.19 1.03 0.21 0.04 0.00 0.00 177.00 176.14 1jnj s LYS 91 N 5.93 3.42 -0.96 4.56 2.20 -0.32 -4.81 119.74 129.75 1jnj s LYS 91 Ca 0.49 -0.03 -0.22 0.00 -0.36 0.00 0.00 55.97 55.84 1jnj s LYS 91 Cb -0.10 -4.02 0.07 0.00 -1.51 0.00 0.00 37.83 32.27 1jnj s LYS 91 CO 0.20 -1.52 1.34 0.42 -0.36 0.00 0.00 175.35 175.43 1jnj s ILE 92 N 4.26 4.12 -0.27 5.43 -1.09 -1.26 -1.60 121.20 130.79 1jnj s ILE 92 Ca 0.36 -0.86 -0.29 0.00 -2.23 0.00 0.00 60.65 57.62 1jnj s ILE 92 Cb -0.10 -4.97 -0.00 0.00 -1.58 0.00 0.00 42.46 35.81 1jnj s ILE 92 CO 0.22 -1.81 1.29 -0.69 -1.23 0.00 0.00 174.94 172.72 1jnj s VAL 93 N 4.44 4.18 0.44 2.92 1.01 -0.52 -4.86 120.40 128.01 1jnj s VAL 93 Ca 0.41 1.36 -0.23 0.00 0.00 0.00 0.00 61.98 63.52 1jnj s VAL 93 Cb -0.02 -4.13 -0.08 0.00 0.00 0.00 0.00 36.38 32.15 1jnj s VAL 93 CO -0.07 -0.40 1.11 -0.54 0.00 0.00 0.00 175.10 175.19 1jnj s LYS 94 N 4.01 3.93 -0.18 2.72 1.02 -1.26 -1.08 119.74 128.89 1jnj s LYS 94 Ca 0.56 1.63 -0.20 0.00 0.02 0.00 0.00 55.97 57.98 1jnj s LYS 94 Cb -0.18 -2.43 -0.03 0.00 -0.52 0.00 0.00 37.83 34.67 1jnj s LYS 94 CO 0.21 -0.37 0.57 -0.46 -0.92 0.00 0.00 175.35 174.37 1jnj s TRP 95 N -1.63 3.40 -0.50 3.18 -0.00 -1.07 -4.90 118.94 117.42 1jnj s TRP 95 Ca 0.62 0.87 0.07 0.00 -0.00 0.00 0.00 56.10 57.66 1jnj s TRP 95 Cb -0.25 -2.72 0.27 0.00 -0.00 0.00 0.00 33.47 30.77 1jnj s TRP 95 CO 0.30 -0.09 0.67 -0.25 -0.00 0.00 0.00 176.95 177.58 1jnj n ASP 96 N 4.72 1.97 -3.05 5.86 8.00 -1.26 -4.74 116.55 128.05 1jnj n ASP 96 Ca -0.03 -3.10 -0.16 0.00 0.71 0.00 0.00 54.79 52.21 1jnj n ASP 96 Cb 0.50 -0.64 0.02 0.00 -0.02 0.00 0.00 41.12 40.98 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 0.92 -2.26 -2.85 -1.24 0.63 -1.26 -4.60 116.66 106.00 1jnj n ARG 97 Ca 0.26 1.92 -0.06 0.00 -0.92 0.00 0.00 57.85 59.05 1jnj n ARG 97 Cb 0.49 -4.39 0.01 0.00 0.45 0.00 0.00 32.46 29.02 1jnj n ARG 97 CO 0.00 0.00 0.00 -3.47 -2.51 0.00 0.00 177.63 171.65 1jnj n ASP 98 N -0.11 -7.82 0.00 6.15 -0.08 -1.26 -4.97 116.55 108.45 1jnj n ASP 98 Ca 0.04 0.85 0.00 0.00 -1.51 0.00 0.00 54.79 54.18 1jnj n ASP 98 Cb 0.49 -5.05 0.00 0.00 2.34 0.00 0.00 41.12 38.90 1jnj n ASP 98 CO 0.00 0.00 0.00 0.23 0.12 0.00 0.00 177.20 177.55