#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 -2.47 -2.87 2.02 -0.00 -1.26 -4.94 119.36 109.83 1jnj n ILE 1 Ca 0.00 -0.34 -0.42 0.00 -0.00 0.00 0.00 62.75 61.99 1jnj n ILE 1 Cb 0.00 -2.42 -0.04 0.00 -0.00 0.00 0.00 39.64 37.18 1jnj n ILE 1 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.55 176.55 1jnj s GLN 2 N -6.65 4.24 0.10 0.38 0.00 -1.26 -4.98 119.66 111.48 1jnj s GLN 2 Ca 0.24 1.01 -0.21 0.00 -0.00 0.00 0.00 55.36 56.39 1jnj s GLN 2 Cb -0.13 -3.61 -0.07 0.00 0.00 0.00 0.00 33.01 29.20 1jnj s GLN 2 CO 0.89 -0.45 0.63 1.03 0.00 0.00 0.00 175.29 177.40 1jnj s ARG 3 N 2.57 4.32 0.20 9.60 0.52 -1.26 -5.04 118.95 129.86 1jnj s ARG 3 Ca 0.37 0.87 -0.30 0.00 -0.52 0.00 0.00 55.73 56.15 1jnj s ARG 3 Cb -0.16 -3.25 -0.08 0.00 0.52 0.00 0.00 34.95 31.99 1jnj s ARG 3 CO 0.09 0.62 0.98 0.99 0.02 0.00 0.00 175.30 178.00 1jnj s THR 4 N -1.12 4.13 -0.42 0.02 2.01 -1.26 -4.15 115.64 114.84 1jnj s THR 4 Ca 0.31 1.98 -0.28 0.00 0.31 0.00 0.00 61.69 64.02 1jnj s THR 4 Cb -0.21 -4.26 -0.02 0.00 0.01 0.00 0.00 72.50 68.02 1jnj s THR 4 CO 0.21 0.41 1.87 -2.16 -0.69 0.00 0.00 174.62 174.26 1jnj s PRO 5 N -0.76 3.03 -0.38 4.92 0.04 -1.26 -3.83 135.00 136.76 1jnj s PRO 5 Ca 0.44 1.19 -0.29 0.00 0.04 0.00 0.00 61.00 62.38 1jnj s PRO 5 Cb -0.26 -4.28 0.01 0.00 0.04 0.00 0.00 34.50 30.01 1jnj s PRO 5 CO 0.32 -2.22 1.32 0.21 0.04 0.00 0.00 177.00 176.67 1jnj s LYS 6 N 6.26 3.73 0.11 4.56 2.20 0.17 -4.89 119.74 131.88 1jnj s LYS 6 Ca 0.78 0.99 -0.23 0.00 -0.36 0.00 0.00 55.97 57.15 1jnj s LYS 6 Cb -0.19 -3.95 -0.07 0.00 -1.51 0.00 0.00 37.83 32.11 1jnj s LYS 6 CO 0.29 -1.36 0.69 0.96 -0.36 0.00 0.00 175.35 175.57 1jnj s ILE 7 N 4.86 4.56 -0.43 5.43 -0.00 -1.26 -1.31 121.20 133.04 1jnj s ILE 7 Ca 0.57 1.49 0.05 0.00 -0.00 0.00 0.00 60.65 62.76 1jnj s ILE 7 Cb -0.14 -4.04 0.17 0.00 -0.00 0.00 0.00 42.46 38.46 1jnj s ILE 7 CO 0.29 0.52 0.41 0.00 -0.00 0.00 0.00 174.94 176.16 1jnj n GLN 8 N 1.79 0.25 -2.93 0.37 0.00 0.05 -5.00 117.38 111.90 1jnj n GLN 8 Ca -0.07 -2.96 -0.40 0.00 0.00 0.00 0.00 57.00 53.56 1jnj n GLN 8 Cb 0.50 -1.63 -0.04 0.00 0.00 0.00 0.00 30.24 29.06 1jnj n GLN 8 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.06 177.14 1jnj s VAL 9 N 0.21 4.93 0.22 -0.39 1.01 -1.26 -3.31 120.40 121.81 1jnj s VAL 9 Ca 0.32 1.68 0.11 0.00 0.00 0.00 0.00 61.98 64.09 1jnj s VAL 9 Cb 0.03 -4.14 -0.05 0.00 0.00 0.00 0.00 36.38 32.22 1jnj s VAL 9 CO -0.17 0.25 -0.22 -0.31 0.00 0.00 0.00 175.10 174.65 1jnj s TYR 10 N 0.69 2.22 -0.54 5.22 2.02 -0.15 -4.77 117.35 122.06 1jnj s TYR 10 Ca 0.42 -0.37 -0.17 0.00 -0.37 0.00 0.00 57.07 56.58 1jnj s TYR 10 Cb -0.19 -1.05 0.10 0.00 -0.40 0.00 0.00 41.96 40.42 1jnj s TYR 10 CO 0.22 0.56 0.56 -1.54 -1.57 0.00 0.00 175.55 173.78 1jnj s SER 11 N -3.00 6.18 -0.04 2.29 1.04 -1.26 -2.57 113.70 116.34 1jnj s SER 11 Ca 0.24 -1.45 -0.25 0.00 0.48 0.00 0.00 55.95 54.97 1jnj s SER 11 Cb -0.06 -2.24 -0.19 0.00 0.10 0.00 0.00 66.02 63.62 1jnj s SER 11 CO 0.11 -0.89 1.10 -0.09 0.98 0.00 0.00 173.24 174.45 1jnj h ARG 12 N 8.96 -0.10 -6.16 4.02 2.43 -1.76 -3.44 114.38 118.33 1jnj h ARG 12 Ca -0.29 0.01 -0.52 0.00 -0.81 0.00 0.00 59.98 58.36 1jnj h ARG 12 Cb 1.10 0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 30.65 1jnj h ARG 12 CO 1.01 0.40 -0.40 -1.01 -1.51 0.00 0.00 179.97 178.46 1jnj s HIS 13 N -3.86 3.48 -0.02 2.20 3.76 -0.81 -5.00 115.29 115.03 1jnj s HIS 13 Ca -0.15 0.19 -0.30 0.00 -0.15 0.00 0.00 55.06 54.65 1jnj s HIS 13 Cb 0.01 -1.73 -0.03 0.00 1.11 0.00 0.00 32.58 31.93 1jnj s HIS 13 CO 0.60 0.43 1.09 -1.25 -0.85 0.00 0.00 174.74 174.76 1jnj s PRO 14 N -3.45 4.45 0.35 8.40 0.04 -1.26 -4.68 135.00 138.86 1jnj s PRO 14 Ca 0.36 1.56 -0.28 0.00 0.04 0.00 0.00 61.00 62.68 1jnj s PRO 14 Cb -0.11 -3.48 -0.12 0.00 0.04 0.00 0.00 34.50 30.84 1jnj s PRO 14 CO 0.29 -0.26 1.28 0.00 0.04 0.00 0.00 177.00 178.35 1jnj n ALA 15 N 4.48 1.26 -3.29 8.56 0.00 -1.26 -4.97 120.51 125.29 1jnj n ALA 15 Ca 0.09 0.35 -0.05 0.00 0.00 0.00 0.00 53.44 53.82 1jnj n ALA 15 Cb 0.48 -2.25 -0.06 0.00 0.00 0.00 0.00 19.45 17.63 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 -1.92 0.42 -0.06 0.00 2.12 -1.26 -5.12 118.70 112.87 1jnj s GLU 16 Ca 0.56 0.66 -0.33 0.00 0.36 0.00 0.00 54.97 56.22 1jnj s GLU 16 Cb -0.56 -0.16 -0.11 0.00 0.26 0.00 0.00 34.13 33.56 1jnj s GLU 16 CO 0.62 -0.65 1.92 0.09 -0.54 0.00 0.00 175.26 176.69 1jnj n ASN 17 N 5.38 3.64 0.00 -1.70 3.02 -1.26 -2.39 115.26 121.96 1jnj n ASN 17 Ca -0.03 0.94 0.00 0.00 -0.03 0.00 0.00 54.58 55.47 1jnj n ASN 17 Cb 0.50 -1.41 0.00 0.00 -0.61 0.00 0.00 39.78 38.26 1jnj n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1jnj n GLY 18 N 4.48 2.70 3.63 7.41 0.00 -0.28 -4.96 105.19 118.16 1jnj n GLY 18 Ca 0.22 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.85 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 -0.03 4.07 -0.06 1.61 2.36 -1.00 -4.91 119.74 121.78 1jnj s LYS 19 Ca 0.00 0.18 -0.36 0.00 -2.55 0.00 0.00 55.97 53.23 1jnj s LYS 19 Cb 0.00 -3.62 -0.14 0.00 -1.05 0.00 0.00 37.83 33.01 1jnj s LYS 19 CO 0.00 -0.24 1.68 -1.13 1.55 0.00 0.00 175.35 177.20 1jnj n SER 20 N 5.19 2.70 0.00 1.43 3.41 -1.26 -4.61 113.62 120.48 1jnj n SER 20 Ca -0.07 1.05 0.00 0.00 -0.26 0.00 0.00 58.87 59.59 1jnj n SER 20 Cb 0.50 -1.28 0.00 0.00 -0.26 0.00 0.00 64.21 63.18 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 4.84 0.09 -3.65 4.04 2.85 -0.02 -4.99 115.26 118.41 1jnj n ASN 21 Ca 0.22 0.00 -0.05 0.00 -0.11 0.00 0.00 54.58 54.64 1jnj n ASN 21 Cb 0.22 0.00 -0.06 0.00 1.24 0.00 0.00 39.78 41.18 1jnj n ASN 21 CO 0.00 0.00 0.00 0.12 -2.11 0.00 0.00 177.26 175.27 1jnj s PHE 22 N 2.19 -1.14 0.03 1.20 2.19 -1.25 -3.73 117.98 117.46 1jnj s PHE 22 Ca 0.00 2.12 0.06 0.00 0.33 0.00 0.00 56.93 59.44 1jnj s PHE 22 Cb 0.00 0.66 -0.03 0.00 -1.31 0.00 0.00 43.02 42.34 1jnj s PHE 22 CO 0.00 -0.58 -0.16 -1.17 1.83 0.00 0.00 175.22 175.15 1jnj s LEU 23 N 2.26 2.72 -0.31 6.12 2.96 -0.16 -1.92 118.68 130.35 1jnj s LEU 23 Ca -0.08 -0.36 -0.00 0.00 -0.22 0.00 0.00 54.13 53.47 1jnj s LEU 23 Cb -0.09 -1.58 0.10 0.00 0.50 0.00 0.00 46.19 45.12 1jnj s LEU 23 CO -0.18 0.26 0.09 0.20 -1.32 0.00 0.00 176.35 175.40 1jnj s ASN 24 N -1.40 4.09 -0.02 3.68 -0.87 -1.06 -1.45 114.94 117.91 1jnj s ASN 24 Ca 0.15 -1.67 -0.30 0.00 -1.57 0.00 0.00 52.86 49.47 1jnj s ASN 24 Cb -0.11 -0.96 -0.03 0.00 -0.02 0.00 0.00 41.25 40.13 1jnj s ASN 24 CO 0.06 -0.40 1.08 0.00 -2.57 0.00 0.00 177.10 175.26 1jnj s TYR 26 N 1.48 1.70 -0.01 0.00 5.04 -1.21 -1.15 117.35 123.21 1jnj s TYR 26 Ca 0.54 -0.60 0.03 0.00 -2.44 0.00 0.00 57.07 54.60 1jnj s TYR 26 Cb -0.23 -1.19 -0.01 0.00 0.35 0.00 0.00 41.96 40.88 1jnj s TYR 26 CO 0.25 -0.26 -0.10 0.08 -1.34 0.00 0.00 175.55 174.18 1jnj s VAL 27 N 0.41 0.79 0.34 3.14 1.01 -1.22 -0.77 120.40 124.10 1jnj s VAL 27 Ca -0.12 -0.43 -0.04 0.00 0.00 0.00 0.00 61.98 61.39 1jnj s VAL 27 Cb -0.15 -0.67 0.02 0.00 0.00 0.00 0.00 36.38 35.59 1jnj s VAL 27 CO 0.04 0.23 0.52 -1.54 0.00 0.00 0.00 175.10 174.35 1jnj n SER 28 N 2.86 -1.48 0.00 3.32 3.41 -0.43 -3.19 113.62 118.11 1jnj n SER 28 Ca -0.14 -2.74 0.00 0.00 -0.26 0.00 0.00 58.87 55.73 1jnj n SER 28 Cb 0.56 2.67 0.00 0.00 -0.26 0.00 0.00 64.21 67.19 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 -0.54 2.41 2.80 5.00 0.00 -1.20 -0.66 105.19 112.99 1jnj n GLY 29 Ca -0.01 -0.55 -0.26 0.00 0.00 0.00 0.00 46.02 45.20 1jnj n GLY 29 CO 0.00 0.00 0.00 1.97 0.00 0.00 0.00 173.32 175.29 1jnj n PHE 30 N 0.00 -3.61 0.00 1.61 1.16 -1.23 -4.36 117.46 111.03 1jnj n PHE 30 Ca 0.00 -0.74 0.00 0.00 -1.87 0.00 0.00 57.45 54.84 1jnj n PHE 30 Cb 0.00 -1.05 0.00 0.00 -1.61 0.00 0.00 39.48 36.82 1jnj n PHE 30 CO 0.00 0.00 0.00 1.58 -1.87 0.00 0.00 176.76 176.47 1jnj n HIS 31 N -5.24 0.00 -0.09 2.97 -0.00 -1.26 -2.65 115.22 108.95 1jnj n HIS 31 Ca 0.12 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.84 1jnj n HIS 31 Cb 0.51 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 30.50 1jnj n HIS 31 CO 0.00 0.00 0.00 -0.35 -0.00 0.00 0.00 176.34 175.99 1jnj n PRO 32 N 0.00 3.58 0.09 1.57 -0.04 -1.26 -4.03 135.00 134.92 1jnj n PRO 32 Ca 0.00 0.00 -0.19 0.00 -0.04 0.00 0.00 63.50 63.27 1jnj n PRO 32 Cb 0.00 0.00 -0.15 0.00 -0.04 0.00 0.00 33.50 33.31 1jnj n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1jnj h SER 33 N 0.00 0.54 -3.67 3.54 4.64 -1.98 -3.47 113.55 113.16 1jnj h SER 33 Ca 0.00 -0.67 -0.57 0.00 -0.47 0.00 0.00 61.79 60.09 1jnj h SER 33 Cb 0.00 -0.18 -0.07 0.00 -0.31 0.00 0.00 62.40 61.84 1jnj h SER 33 CO 0.00 1.54 0.87 -0.62 -0.87 0.00 0.00 176.83 177.75 1jnj s ASP 34 N -7.21 6.65 -0.00 4.97 2.15 -1.26 -4.99 116.67 116.98 1jnj s ASP 34 Ca -0.09 0.48 -0.02 0.00 0.43 0.00 0.00 52.55 53.35 1jnj s ASP 34 Cb 0.06 -2.54 -0.01 0.00 -0.30 0.00 0.00 42.92 40.14 1jnj s ASP 34 CO 0.88 -1.19 0.04 -0.51 -0.17 0.00 0.00 175.17 174.23 1jnj s ILE 35 N 4.28 0.06 -0.21 4.11 2.07 -1.26 -0.51 121.20 129.75 1jnj s ILE 35 Ca 0.46 -0.51 0.02 0.00 -1.41 0.00 0.00 60.65 59.21 1jnj s ILE 35 Cb -0.08 -0.23 0.03 0.00 0.13 0.00 0.00 42.46 42.31 1jnj s ILE 35 CO 0.29 -0.28 -0.17 -1.61 -1.91 0.00 0.00 174.94 171.27 1jnj s GLU 36 N -0.86 2.71 -0.41 3.50 2.02 -0.34 -4.96 118.70 120.36 1jnj s GLU 36 Ca -0.09 -1.00 0.04 0.00 0.02 0.00 0.00 54.97 53.93 1jnj s GLU 36 Cb -0.06 -2.67 0.17 0.00 0.10 0.00 0.00 34.13 31.67 1jnj s GLU 36 CO -0.00 -0.34 0.37 0.08 0.02 0.00 0.00 175.26 175.39 1jnj s VAL 37 N 1.23 0.17 0.68 2.63 1.01 -1.26 -1.80 120.40 123.06 1jnj s VAL 37 Ca 0.00 -2.37 -0.11 0.00 0.00 0.00 0.00 61.98 59.51 1jnj s VAL 37 Cb -0.15 -1.10 -0.00 0.00 0.00 0.00 0.00 36.38 35.12 1jnj s VAL 37 CO -0.10 -1.08 1.05 -1.81 0.00 0.00 0.00 175.10 173.16 1jnj s ASP 38 N 0.26 5.55 -0.13 3.32 1.01 -1.26 -4.90 116.67 120.53 1jnj s ASP 38 Ca 0.31 1.56 -0.03 0.00 0.71 0.00 0.00 52.55 55.10 1jnj s ASP 38 Cb 0.01 -2.47 -0.03 0.00 1.01 0.00 0.00 42.92 41.43 1jnj s ASP 38 CO -0.16 -1.32 -0.03 -0.76 0.21 0.00 0.00 175.17 173.10 1jnj s LEU 39 N -5.47 3.34 -0.15 1.23 1.02 -1.26 -1.03 118.68 116.37 1jnj s LEU 39 Ca 0.57 -0.04 -0.03 0.00 0.02 0.00 0.00 54.13 54.65 1jnj s LEU 39 Cb -0.13 -1.79 0.05 0.00 0.02 0.00 0.00 46.19 44.34 1jnj s LEU 39 CO 0.55 0.24 0.05 -0.22 0.02 0.00 0.00 176.35 176.99 1jnj s LEU 40 N -0.08 0.73 0.00 1.79 1.98 0.27 -0.92 118.68 122.45 1jnj s LEU 40 Ca 0.02 -0.52 0.00 0.00 -2.89 0.00 0.00 54.13 50.74 1jnj s LEU 40 Cb -0.13 -0.42 0.00 0.00 0.66 0.00 0.00 46.19 46.30 1jnj s LEU 40 CO 0.02 -0.29 0.00 0.29 -1.89 0.00 0.00 176.35 174.49 1jnj n LYS 41 N 5.16 2.65 -0.29 1.98 5.02 -0.48 -1.02 118.16 131.17 1jnj n LYS 41 Ca -0.07 0.00 0.03 0.00 -2.02 0.00 0.00 58.31 56.25 1jnj n LYS 41 Cb 0.49 0.00 0.17 0.00 -0.02 0.00 0.00 35.03 35.67 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 0.64 0.00 4.39 7.08 -1.89 -3.42 115.58 122.39 1jnj h ASN 42 Ca 0.00 0.05 -0.01 0.00 -3.08 0.00 0.00 56.30 53.26 1jnj h ASN 42 Cb 0.00 -0.07 -0.01 0.00 -2.08 0.00 0.00 38.32 36.16 1jnj h ASN 42 CO 0.00 0.36 -0.02 0.61 -2.08 0.00 0.00 177.43 176.30 1jnj n GLY 43 N -1.32 -0.56 3.05 9.14 0.00 -1.26 -4.98 105.19 109.26 1jnj n GLY 43 Ca 0.14 -0.01 -0.28 0.00 0.00 0.00 0.00 46.02 45.87 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 2.19 -0.07 1.61 2.12 -1.26 -5.13 118.70 118.17 1jnj s GLU 44 Ca 0.00 -0.55 -0.18 0.00 0.36 0.00 0.00 54.97 54.60 1jnj s GLU 44 Cb 0.02 -1.88 -0.05 0.00 0.26 0.00 0.00 34.13 32.48 1jnj s GLU 44 CO -0.01 -0.08 0.50 -0.98 -0.54 0.00 0.00 175.26 174.16 1jnj s ARG 45 N 1.03 4.27 -0.35 4.30 1.70 -1.26 -1.39 118.95 127.24 1jnj s ARG 45 Ca -0.06 0.52 -0.18 0.00 -0.47 0.00 0.00 55.73 55.53 1jnj s ARG 45 Cb -0.15 -3.38 -0.00 0.00 -0.57 0.00 0.00 34.95 30.85 1jnj s ARG 45 CO -0.02 0.29 0.53 0.42 -1.08 0.00 0.00 175.30 175.44 1jnj s ILE 46 N 0.16 5.00 0.02 4.99 1.01 -0.09 -4.96 121.20 127.33 1jnj s ILE 46 Ca 0.27 0.34 0.10 0.00 0.00 0.00 0.00 60.65 61.36 1jnj s ILE 46 Cb -0.16 -3.98 -0.22 0.00 0.01 0.00 0.00 42.46 38.10 1jnj s ILE 46 CO 0.12 -0.24 0.91 -0.33 0.00 0.00 0.00 174.94 175.41 1jnj h GLU 47 N 8.48 0.01 -4.61 2.79 5.08 -1.97 -3.38 114.58 120.98 1jnj h GLU 47 Ca -0.28 -0.02 -0.66 0.00 -1.00 0.00 0.00 59.36 57.41 1jnj h GLU 47 Cb 1.12 0.01 -0.03 0.00 0.50 0.00 0.00 28.75 30.35 1jnj h GLU 47 CO 0.78 0.72 2.58 1.17 -1.00 0.00 0.00 179.01 183.26 1jnj n LYS 48 N -3.18 2.49 -3.57 2.33 4.81 -1.26 -4.85 118.16 114.93 1jnj n LYS 48 Ca -0.10 -2.54 -0.41 0.00 -0.87 0.00 0.00 58.31 54.39 1jnj n LYS 48 Cb 1.01 -3.28 -0.09 0.00 0.02 0.00 0.00 35.03 32.69 1jnj n LYS 48 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 1jnj s VAL 49 N 4.52 4.27 0.57 3.15 1.01 -1.26 -4.47 120.40 128.18 1jnj s VAL 49 Ca 0.53 -1.58 -0.16 0.00 0.00 0.00 0.00 61.98 60.77 1jnj s VAL 49 Cb 0.11 -3.71 -0.05 0.00 0.00 0.00 0.00 36.38 32.72 1jnj s VAL 49 CO 0.01 -0.65 1.03 -0.70 0.00 0.00 0.00 175.10 174.79 1jnj s GLU 50 N 1.40 3.58 0.01 2.72 2.12 -0.15 -4.88 118.70 123.51 1jnj s GLU 50 Ca 0.04 1.06 -0.12 0.00 0.36 0.00 0.00 54.97 56.32 1jnj s GLU 50 Cb -0.25 -2.08 0.01 0.00 0.26 0.00 0.00 34.13 32.08 1jnj s GLU 50 CO 0.01 -0.58 0.24 -3.38 -0.54 0.00 0.00 175.26 171.01 1jnj s HIS 51 N -2.60 -0.06 0.33 5.30 -3.43 -1.26 -0.85 115.29 112.71 1jnj s HIS 51 Ca 0.61 0.01 -0.27 0.00 -0.80 0.00 0.00 55.06 54.60 1jnj s HIS 51 Cb -0.13 0.03 -0.09 0.00 -1.43 0.00 0.00 32.58 30.96 1jnj s HIS 51 CO 0.36 -0.39 1.10 -1.54 -2.00 0.00 0.00 174.74 172.27 1jnj s SER 52 N -1.62 7.03 0.84 7.38 1.04 -0.33 -5.01 113.70 123.03 1jnj s SER 52 Ca -0.11 2.22 -0.12 0.00 0.48 0.00 0.00 55.95 58.42 1jnj s SER 52 Cb -0.04 -2.61 0.10 0.00 0.10 0.00 0.00 66.02 63.57 1jnj s SER 52 CO 0.01 -0.31 1.19 -0.62 0.98 0.00 0.00 173.24 174.48 1jnj s ASP 53 N -1.09 3.38 0.03 7.02 2.15 -1.26 -4.48 116.67 122.42 1jnj s ASP 53 Ca 0.50 2.31 -0.30 0.00 0.43 0.00 0.00 52.55 55.49 1jnj s ASP 53 Cb -0.29 -2.58 -0.09 0.00 -0.30 0.00 0.00 42.92 39.66 1jnj s ASP 53 CO 0.37 -2.81 1.92 -0.22 -0.17 0.00 0.00 175.17 174.27 1jnj s LEU 54 N -6.00 4.42 -0.25 -1.34 1.98 -1.26 -4.89 118.68 111.34 1jnj s LEU 54 Ca 0.71 2.63 0.00 0.00 -2.89 0.00 0.00 54.13 54.58 1jnj s LEU 54 Cb -0.27 -3.53 0.07 0.00 0.66 0.00 0.00 46.19 43.12 1jnj s LEU 54 CO 0.53 -1.04 -0.00 -0.55 -1.89 0.00 0.00 176.35 173.40 1jnj s SER 55 N 4.23 3.85 0.00 3.68 0.15 -1.16 -5.01 113.70 119.44 1jnj s SER 55 Ca 0.86 -1.31 0.24 0.00 0.70 0.00 0.00 55.95 56.44 1jnj s SER 55 Cb -0.42 -1.09 0.16 0.00 -1.71 0.00 0.00 66.02 62.97 1jnj s SER 55 CO 0.40 -0.29 1.22 2.22 1.20 0.00 0.00 173.24 177.99 1jnj n PHE 56 N 4.71 0.00 -1.91 3.44 1.16 -1.26 -3.02 117.46 120.57 1jnj n PHE 56 Ca -0.08 0.00 0.00 0.00 -1.87 0.00 0.00 57.45 55.50 1jnj n PHE 56 Cb 0.44 -0.00 0.00 0.00 -1.61 0.00 0.00 39.48 38.31 1jnj n PHE 56 CO 0.00 0.00 0.00 -1.13 -1.87 0.00 0.00 176.76 173.76 1jnj n SER 57 N 0.75 -8.82 0.04 5.98 3.41 -1.26 -1.35 113.62 112.37 1jnj n SER 57 Ca 0.12 1.37 0.22 0.00 -0.26 0.00 0.00 58.87 60.32 1jnj n SER 57 Cb 0.54 -4.94 0.73 0.00 -0.26 0.00 0.00 64.21 60.27 1jnj n SER 57 CO 0.00 0.00 0.00 0.11 -0.16 0.00 0.00 175.04 174.99 1jnj h LYS 58 N 3.10 0.00 -0.99 4.33 1.57 -1.97 -2.10 116.57 120.50 1jnj h LYS 58 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1jnj h LYS 58 Cb 0.00 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.31 1jnj h LYS 58 CO 0.00 0.00 0.00 -0.25 -0.57 0.00 0.00 179.45 178.63 1jnj n ASP 59 N -3.81 1.68 -2.52 0.86 9.92 -1.26 -4.88 116.55 116.53 1jnj n ASP 59 Ca 0.10 -1.72 -0.03 0.00 -0.53 0.00 0.00 54.79 52.61 1jnj n ASP 59 Cb 0.70 -0.43 0.00 0.00 -0.64 0.00 0.00 41.12 40.76 1jnj n ASP 59 CO 0.00 0.00 0.00 0.79 0.13 0.00 0.00 177.20 178.12 1jnj n TRP 60 N 0.31 -2.98 -2.43 1.24 7.02 -0.79 -5.08 117.44 114.73 1jnj n TRP 60 Ca 0.00 1.26 0.00 0.00 -1.02 0.00 0.00 57.50 57.74 1jnj n TRP 60 Cb 0.32 -3.54 0.00 0.00 -2.42 0.00 0.00 31.31 25.67 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 0.08 0.00 -3.56 -0.99 2.88 -0.45 -5.02 113.62 106.56 1jnj n SER 61 Ca 0.05 -0.25 -0.01 0.00 -1.33 0.00 0.00 58.87 57.33 1jnj n SER 61 Cb 0.19 0.00 -0.05 0.00 -0.75 0.00 0.00 64.21 63.61 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 -3.91 -1.03 0.23 0.66 2.19 -1.08 -4.67 117.98 110.37 1jnj s PHE 62 Ca 0.00 1.83 -0.22 0.00 0.33 0.00 0.00 56.93 58.87 1jnj s PHE 62 Cb 0.00 0.62 0.05 0.00 -1.31 0.00 0.00 43.02 42.38 1jnj s PHE 62 CO 0.00 -0.51 0.87 1.52 1.83 0.00 0.00 175.22 178.93 1jnj s TYR 63 N 2.49 -0.09 -0.15 10.12 1.13 -1.17 -3.26 117.35 126.43 1jnj s TYR 63 Ca -0.05 -0.33 -0.30 0.00 -1.41 0.00 0.00 57.07 54.97 1jnj s TYR 63 Cb -0.09 0.70 0.13 0.00 -1.10 0.00 0.00 41.96 41.60 1jnj s TYR 63 CO -0.18 -1.07 1.05 -0.48 -2.51 0.00 0.00 175.55 172.36 1jnj s LEU 64 N -3.01 -0.29 -0.14 -3.49 2.34 -1.19 -2.99 118.68 109.90 1jnj s LEU 64 Ca 0.14 0.23 -0.03 0.00 0.06 0.00 0.00 54.13 54.52 1jnj s LEU 64 Cb -0.03 1.73 -0.03 0.00 -0.56 0.00 0.00 46.19 47.29 1jnj s LEU 64 CO 0.05 -0.34 -0.04 -0.22 -1.06 0.00 0.00 176.35 174.75 1jnj s LEU 65 N -1.50 3.27 -0.29 1.48 0.20 -1.26 -3.37 118.68 117.21 1jnj s LEU 65 Ca 0.02 -0.10 -0.00 0.00 0.69 0.00 0.00 54.13 54.74 1jnj s LEU 65 Cb -0.01 -1.78 0.09 0.00 -0.43 0.00 0.00 46.19 44.07 1jnj s LEU 65 CO -0.02 0.20 0.07 -0.31 -0.29 0.00 0.00 176.35 176.00 1jnj s TYR 66 N 0.16 1.87 0.12 5.38 1.51 -0.30 -1.18 117.35 124.90 1jnj s TYR 66 Ca -0.01 -1.74 0.09 0.00 -1.01 0.00 0.00 57.07 54.40 1jnj s TYR 66 Cb -0.14 -1.72 -0.04 0.00 -0.11 0.00 0.00 41.96 39.96 1jnj s TYR 66 CO 0.03 -0.84 -0.22 1.52 -1.11 0.00 0.00 175.55 174.93 1jnj s TYR 67 N 1.56 1.89 0.03 2.71 -0.85 -0.03 -1.68 117.35 120.97 1jnj s TYR 67 Ca 0.07 -0.42 -0.06 0.00 -0.52 0.00 0.00 57.07 56.15 1jnj s TYR 67 Cb -0.18 -1.02 -0.01 0.00 0.38 0.00 0.00 41.96 41.14 1jnj s TYR 67 CO -0.20 0.25 0.10 -0.08 -1.52 0.00 0.00 175.55 174.10 1jnj s THR 68 N -1.25 0.11 -1.31 -3.49 -1.32 -0.53 -0.98 115.64 106.89 1jnj s THR 68 Ca 0.09 -0.95 -0.15 0.00 -1.21 0.00 0.00 61.69 59.47 1jnj s THR 68 Cb -0.10 -0.70 0.10 0.00 -1.51 0.00 0.00 72.50 70.30 1jnj s THR 68 CO 0.05 -0.52 1.77 -0.62 -2.21 0.00 0.00 174.62 173.09 1jnj n GLU 69 N 1.05 3.23 -2.57 7.08 1.02 -1.26 -0.99 120.64 128.20 1jnj n GLU 69 Ca -0.21 -3.33 -0.41 0.00 -0.02 0.00 0.00 57.16 53.20 1jnj n GLU 69 Cb 0.57 -3.27 -0.04 0.00 -0.02 0.00 0.00 31.44 28.68 1jnj n GLU 69 CO 0.00 0.00 0.00 -0.59 1.18 0.00 0.00 177.13 177.72 1jnj s PHE 70 N 2.84 3.69 -0.41 -0.32 -0.71 -1.24 -4.57 117.98 117.26 1jnj s PHE 70 Ca 0.48 1.71 0.02 0.00 -1.04 0.00 0.00 56.93 58.10 1jnj s PHE 70 Cb 0.05 -3.20 0.12 0.00 -1.21 0.00 0.00 43.02 38.78 1jnj s PHE 70 CO 0.02 -0.30 0.17 0.99 -1.34 0.00 0.00 175.22 174.76 1jnj s THR 71 N -0.64 1.82 -0.38 -4.49 2.01 -1.26 -0.84 115.64 111.86 1jnj s THR 71 Ca 0.46 -2.46 -0.28 0.00 0.31 0.00 0.00 61.69 59.72 1jnj s THR 71 Cb -0.29 -2.31 -0.00 0.00 0.01 0.00 0.00 72.50 69.91 1jnj s THR 71 CO 0.35 -0.75 1.61 -2.16 -0.69 0.00 0.00 174.62 172.99 1jnj s PRO 72 N 0.59 3.42 0.94 4.92 0.04 -1.26 -4.79 135.00 138.86 1jnj s PRO 72 Ca 0.14 1.15 -0.13 0.00 0.04 0.00 0.00 61.00 62.20 1jnj s PRO 72 Cb -0.22 -4.12 0.16 0.00 0.04 0.00 0.00 34.50 30.35 1jnj s PRO 72 CO -0.07 -1.76 1.13 0.95 0.04 0.00 0.00 177.00 177.29 1jnj s THR 73 N 6.27 1.99 -1.40 1.26 -4.23 -1.26 -1.13 115.64 117.15 1jnj s THR 73 Ca 0.70 0.00 0.11 0.00 -1.18 0.00 0.00 61.69 61.32 1jnj s THR 73 Cb -0.18 -2.69 0.18 0.00 1.34 0.00 0.00 72.50 71.15 1jnj s THR 73 CO 0.33 0.00 1.24 -0.62 -0.54 0.00 0.00 174.62 175.03 1jnj n GLU 74 N -3.89 0.14 -3.23 3.99 1.02 -1.26 -3.52 120.64 113.89 1jnj n GLU 74 Ca 0.06 0.20 -0.24 0.00 -0.02 0.00 0.00 57.16 57.16 1jnj n GLU 74 Cb 0.59 -1.50 -0.07 0.00 -0.02 0.00 0.00 31.44 30.43 1jnj n GLU 74 CO 0.00 0.00 0.00 1.17 1.18 0.00 0.00 177.13 179.48 1jnj n LYS 75 N -1.30 0.53 -4.07 3.49 4.81 -1.26 -5.10 118.16 115.25 1jnj n LYS 75 Ca 0.05 -3.11 -0.08 0.00 -0.87 0.00 0.00 58.31 54.30 1jnj n LYS 75 Cb 0.09 -1.38 -0.10 0.00 0.02 0.00 0.00 35.03 33.66 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 -0.73 0.41 -0.36 3.14 1.01 -1.23 -4.84 116.67 114.06 1jnj s ASP 76 Ca 0.34 -0.99 0.00 0.00 0.71 0.00 0.00 52.55 52.62 1jnj s ASP 76 Cb 0.12 0.24 0.14 0.00 1.01 0.00 0.00 42.92 44.43 1jnj s ASP 76 CO -0.15 -0.64 0.21 -0.70 0.21 0.00 0.00 175.17 174.10 1jnj s GLU 77 N -3.93 0.67 -0.04 8.23 -6.30 -1.26 -4.88 118.70 111.19 1jnj s GLU 77 Ca 0.10 -1.42 -0.30 0.00 -2.50 0.00 0.00 54.97 50.85 1jnj s GLU 77 Cb 0.07 -1.50 -0.05 0.00 0.00 0.00 0.00 34.13 32.65 1jnj s GLU 77 CO -0.08 -1.19 1.53 0.71 0.02 0.00 0.00 175.26 176.25 1jnj s TYR 78 N 0.99 2.40 -0.01 5.30 1.51 -1.26 -3.76 117.35 122.52 1jnj s TYR 78 Ca 0.17 0.50 -0.00 0.00 -1.01 0.00 0.00 57.07 56.73 1jnj s TYR 78 Cb -0.23 -3.79 0.01 0.00 -0.11 0.00 0.00 41.96 37.83 1jnj s TYR 78 CO -0.01 -3.16 0.01 0.00 -1.11 0.00 0.00 175.55 171.27 1jnj s ALA 79 N 3.33 0.02 -0.28 3.71 0.00 -0.19 -3.41 121.76 124.94 1jnj s ALA 79 Ca 0.68 0.08 -0.11 0.00 0.00 0.00 0.00 51.96 52.61 1jnj s ALA 79 Cb -0.32 -0.06 -0.05 0.00 0.00 0.00 0.00 23.12 22.69 1jnj s ALA 79 CO 0.27 -0.03 0.19 0.00 0.00 0.00 0.00 175.76 176.19 1jnj s ARG 81 N 1.75 4.24 -0.22 0.00 3.52 -0.20 -1.10 118.95 126.95 1jnj s ARG 81 Ca 0.07 2.37 -0.03 0.00 -0.13 0.00 0.00 55.73 58.01 1jnj s ARG 81 Cb -0.16 -3.06 0.07 0.00 -1.56 0.00 0.00 34.95 30.24 1jnj s ARG 81 CO 0.11 -0.42 0.07 0.08 -0.81 0.00 0.00 175.30 174.33 1jnj s VAL 82 N -0.46 0.33 -0.37 7.11 1.01 -0.33 -4.19 120.40 123.50 1jnj s VAL 82 Ca 0.56 -0.60 0.00 0.00 0.00 0.00 0.00 61.98 61.95 1jnj s VAL 82 Cb -0.43 -0.99 0.13 0.00 0.00 0.00 0.00 36.38 35.08 1jnj s VAL 82 CO 0.50 -0.36 0.19 0.21 0.00 0.00 0.00 175.10 175.64 1jnj s ASN 83 N 1.93 3.47 0.74 3.32 2.47 -0.74 -1.12 114.94 125.00 1jnj s ASN 83 Ca 0.03 -2.15 -0.11 0.00 0.42 0.00 0.00 52.86 51.04 1jnj s ASN 83 Cb -0.17 -0.71 0.04 0.00 -1.45 0.00 0.00 41.25 38.96 1jnj s ASN 83 CO -0.15 -0.33 1.08 -2.28 -3.72 0.00 0.00 177.10 171.71 1jnj s HIS 84 N 1.02 2.74 0.49 0.43 5.65 -1.26 -1.20 115.29 123.15 1jnj s HIS 84 Ca 0.15 1.52 0.20 0.00 0.25 0.00 0.00 55.06 57.19 1jnj s HIS 84 Cb -0.22 -3.01 1.24 0.00 -1.18 0.00 0.00 32.58 29.41 1jnj s HIS 84 CO -0.08 -1.61 1.98 -0.24 -0.65 0.00 0.00 174.74 174.14 1jnj h VAL 85 N -0.86 0.79 0.00 0.89 3.04 -1.17 -0.74 116.25 118.20 1jnj h VAL 85 Ca -0.44 -0.06 -0.01 0.00 -1.01 0.00 0.00 66.70 65.18 1jnj h VAL 85 Cb 1.23 0.59 -0.00 0.00 -2.01 0.00 0.00 31.29 31.09 1jnj h VAL 85 CO 0.53 0.03 -0.04 0.00 -1.01 0.00 0.00 177.57 177.09 1jnj h THR 86 N 0.18 0.07 -2.78 3.17 1.03 -1.92 -3.43 112.91 109.23 1jnj h THR 86 Ca 0.28 -1.03 -0.55 0.00 -0.01 0.00 0.00 66.41 65.10 1jnj h THR 86 Cb 0.85 1.97 -0.02 0.00 -1.07 0.00 0.00 68.15 69.89 1jnj h THR 86 CO -0.05 0.04 0.96 -0.76 -0.01 0.00 0.00 175.52 175.71 1jnj s LEU 87 N -6.23 4.28 0.17 0.00 1.02 -0.28 -4.90 118.68 112.74 1jnj s LEU 87 Ca 0.06 2.05 0.23 0.00 0.02 0.00 0.00 54.13 56.49 1jnj s LEU 87 Cb 0.06 -3.54 0.89 0.00 0.02 0.00 0.00 46.19 43.62 1jnj s LEU 87 CO 0.66 -0.82 1.69 -1.54 0.02 0.00 0.00 176.35 176.36 1jnj n SER 88 N 6.48 0.50 -3.73 2.29 3.41 -1.26 -4.78 113.62 116.53 1jnj n SER 88 Ca 0.15 0.60 -0.12 0.00 -0.26 0.00 0.00 58.87 59.24 1jnj n SER 88 Cb 0.44 -0.71 -0.11 0.00 -0.26 0.00 0.00 64.21 63.57 1jnj n SER 88 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1jnj s GLN 89 N -3.18 0.41 -0.19 4.33 -2.07 -1.26 -5.13 119.66 112.57 1jnj s GLN 89 Ca 0.07 0.59 -0.29 0.00 -1.82 0.00 0.00 55.36 53.91 1jnj s GLN 89 Cb 0.11 0.13 -0.01 0.00 -1.09 0.00 0.00 33.01 32.15 1jnj s GLN 89 CO 0.42 -0.09 1.32 -1.25 -1.32 0.00 0.00 175.29 174.37 1jnj s PRO 90 N 0.57 4.14 -0.71 9.60 0.04 -1.26 -4.87 135.00 142.51 1jnj s PRO 90 Ca -0.03 1.61 -0.24 0.00 0.04 0.00 0.00 61.00 62.37 1jnj s PRO 90 Cb -0.05 -3.82 0.05 0.00 0.04 0.00 0.00 34.50 30.73 1jnj s PRO 90 CO -0.03 -0.84 1.12 0.15 0.04 0.00 0.00 177.00 177.43 1jnj s LYS 91 N 3.75 3.17 -1.31 4.56 1.02 -0.27 -4.89 119.74 125.77 1jnj s LYS 91 Ca 0.57 -0.62 -0.16 0.00 0.02 0.00 0.00 55.97 55.78 1jnj s LYS 91 Cb -0.21 -4.26 0.08 0.00 -0.52 0.00 0.00 37.83 32.91 1jnj s LYS 91 CO 0.18 -1.97 1.79 -0.89 -0.92 0.00 0.00 175.35 173.54 1jnj n ILE 92 N 6.14 3.92 -2.03 2.17 2.08 -1.26 -1.19 119.36 129.19 1jnj n ILE 92 Ca 0.01 -4.02 -0.42 0.00 0.56 0.00 0.00 62.75 58.88 1jnj n ILE 92 Cb 0.47 -2.41 -0.03 0.00 -0.75 0.00 0.00 39.64 36.92 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 3.50 3.48 0.23 1.39 1.01 -0.26 -4.73 120.40 125.03 1jnj s VAL 93 Ca 0.51 0.46 -0.32 0.00 0.00 0.00 0.00 61.98 62.63 1jnj s VAL 93 Cb 0.05 -3.73 -0.12 0.00 0.00 0.00 0.00 36.38 32.58 1jnj s VAL 93 CO 0.04 -0.52 1.69 2.29 0.00 0.00 0.00 175.10 178.60 1jnj n LYS 94 N 8.54 2.76 -2.12 2.72 2.85 -1.26 -0.95 118.16 130.71 1jnj n LYS 94 Ca 0.22 0.99 -0.43 0.00 -1.05 0.00 0.00 58.31 58.04 1jnj n LYS 94 Cb 0.48 -2.83 -0.02 0.00 -0.65 0.00 0.00 35.03 32.01 1jnj n LYS 94 CO 0.00 0.00 0.00 -0.46 -0.05 0.00 0.00 177.40 176.89 1jnj s TRP 95 N 0.89 2.03 0.14 5.58 -0.00 -1.22 -4.87 118.94 121.48 1jnj s TRP 95 Ca 0.72 0.63 -0.30 0.00 -0.00 0.00 0.00 56.10 57.15 1jnj s TRP 95 Cb -0.50 -4.16 -0.07 0.00 -0.00 0.00 0.00 33.47 28.74 1jnj s TRP 95 CO 0.36 -2.66 1.05 0.34 -0.00 0.00 0.00 176.95 176.04 1jnj s ASP 96 N 5.18 7.35 0.00 5.86 2.15 -1.26 -4.97 116.67 130.98 1jnj s ASP 96 Ca 0.73 1.96 0.00 0.00 0.43 0.00 0.00 52.55 55.67 1jnj s ASP 96 Cb -0.20 -2.60 0.00 0.00 -0.30 0.00 0.00 42.92 39.82 1jnj s ASP 96 CO 0.33 -0.17 0.00 -2.11 -0.17 0.00 0.00 175.17 173.04 1jnj n ARG 97 N 2.65 0.00 0.15 4.34 1.85 -1.26 -4.71 116.66 119.68 1jnj n ARG 97 Ca 0.03 0.00 -0.13 0.00 -1.00 0.00 0.00 57.85 56.75 1jnj n ARG 97 Cb 0.47 0.00 -0.08 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 -0.33 0.00 2.89 3.58 -2.01 -3.49 116.42 117.06 1jnj h ASP 98 Ca 0.00 -0.18 0.00 0.00 0.42 0.00 0.00 57.03 57.27 1jnj h ASP 98 Cb 0.00 0.08 0.00 0.00 1.72 0.00 0.00 39.33 41.13 1jnj h ASP 98 CO 0.00 0.03 0.00 1.15 -2.88 0.00 0.00 179.24 177.54