#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 -0.05 -3.65 2.02 2.08 -1.26 -4.98 119.36 113.52 1jnj n ILE 1 Ca 0.00 0.00 -0.36 0.00 0.56 0.00 0.00 62.75 62.95 1jnj n ILE 1 Cb 0.00 -1.86 -0.07 0.00 -0.75 0.00 0.00 39.64 36.96 1jnj n ILE 1 CO 0.00 0.00 0.00 -1.10 0.56 0.00 0.00 176.55 176.01 1jnj s GLN 2 N -3.63 4.16 0.37 0.38 -0.21 -1.26 -5.03 119.66 114.44 1jnj s GLN 2 Ca 0.00 -0.05 -0.25 0.00 0.02 0.00 0.00 55.36 55.08 1jnj s GLN 2 Cb 0.00 -3.40 -0.09 0.00 1.00 0.00 0.00 33.01 30.52 1jnj s GLN 2 CO 0.00 0.31 1.04 1.03 -2.12 0.00 0.00 175.29 175.55 1jnj s ARG 3 N 0.28 4.30 0.41 2.91 3.00 -1.26 -4.98 118.95 123.61 1jnj s ARG 3 Ca 0.13 1.51 -0.25 0.00 0.00 0.00 0.00 55.73 57.12 1jnj s ARG 3 Cb -0.12 -2.67 -0.08 0.00 0.00 0.00 0.00 34.95 32.08 1jnj s ARG 3 CO 0.01 -0.02 1.20 -0.08 0.00 0.00 0.00 175.30 176.41 1jnj s THR 4 N -1.59 3.02 -0.21 0.02 -1.32 -1.26 -4.09 115.64 110.21 1jnj s THR 4 Ca 0.55 0.86 -0.29 0.00 -1.21 0.00 0.00 61.69 61.60 1jnj s THR 4 Cb -0.22 -3.48 -0.03 0.00 -1.51 0.00 0.00 72.50 67.25 1jnj s THR 4 CO 0.28 0.08 1.63 -2.16 -2.21 0.00 0.00 174.62 172.25 1jnj s PRO 5 N -2.32 3.79 -0.43 7.08 0.04 -1.26 -3.76 135.00 138.15 1jnj s PRO 5 Ca 0.58 1.69 -0.26 0.00 0.04 0.00 0.00 61.00 63.05 1jnj s PRO 5 Cb -0.32 -4.04 0.02 0.00 0.04 0.00 0.00 34.50 30.20 1jnj s PRO 5 CO 0.41 -1.30 0.95 0.21 0.04 0.00 0.00 177.00 177.31 1jnj s LYS 6 N 4.70 3.67 -0.21 4.56 2.20 0.17 -4.93 119.74 129.89 1jnj s LYS 6 Ca 0.72 0.36 -0.09 0.00 -0.36 0.00 0.00 55.97 56.61 1jnj s LYS 6 Cb -0.25 -3.88 -0.04 0.00 -1.51 0.00 0.00 37.83 32.14 1jnj s LYS 6 CO 0.29 -1.14 0.11 0.42 -0.36 0.00 0.00 175.35 174.67 1jnj s ILE 7 N 3.74 5.02 -0.12 5.43 1.01 -1.26 -1.22 121.20 133.79 1jnj s ILE 7 Ca 0.39 0.05 -0.03 0.00 0.00 0.00 0.00 60.65 61.06 1jnj s ILE 7 Cb -0.10 -3.30 0.05 0.00 0.01 0.00 0.00 42.46 39.11 1jnj s ILE 7 CO 0.24 0.40 0.06 0.00 0.00 0.00 0.00 174.94 175.64 1jnj s GLN 8 N 0.76 0.20 -0.17 2.79 0.00 -0.01 -5.02 119.66 118.21 1jnj s GLN 8 Ca 0.06 0.02 -0.07 0.00 -0.00 0.00 0.00 55.36 55.36 1jnj s GLN 8 Cb -0.13 -1.39 -0.04 0.00 0.00 0.00 0.00 33.01 31.45 1jnj s GLN 8 CO 0.02 -0.52 0.06 0.08 0.00 0.00 0.00 175.29 174.94 1jnj s VAL 9 N 2.08 4.83 0.14 3.63 1.01 -1.26 -1.70 120.40 129.12 1jnj s VAL 9 Ca 0.03 -0.02 0.09 0.00 0.00 0.00 0.00 61.98 62.08 1jnj s VAL 9 Cb -0.15 -3.16 -0.04 0.00 0.00 0.00 0.00 36.38 33.03 1jnj s VAL 9 CO -0.07 0.48 -0.17 -0.31 0.00 0.00 0.00 175.10 175.03 1jnj s TYR 10 N 0.21 2.53 0.49 5.22 2.02 -0.35 -5.00 117.35 122.47 1jnj s TYR 10 Ca 0.04 -0.26 0.08 0.00 -0.37 0.00 0.00 57.07 56.56 1jnj s TYR 10 Cb -0.12 -1.31 0.04 0.00 -0.40 0.00 0.00 41.96 40.17 1jnj s TYR 10 CO 0.00 0.43 0.61 -1.54 -1.57 0.00 0.00 175.55 173.48 1jnj s SER 11 N -2.37 5.24 0.00 2.29 1.04 -1.26 -1.87 113.70 116.76 1jnj s SER 11 Ca 0.20 -0.72 0.00 0.00 0.48 0.00 0.00 55.95 55.90 1jnj s SER 11 Cb -0.10 -0.16 0.00 0.00 0.10 0.00 0.00 66.02 65.86 1jnj s SER 11 CO 0.11 -1.01 0.00 0.54 0.98 0.00 0.00 173.24 173.86 1jnj n ARG 12 N -1.95 0.00 -1.79 4.02 5.12 -1.21 -4.96 116.66 115.89 1jnj n ARG 12 Ca 0.09 0.00 -0.32 0.00 -1.93 0.00 0.00 57.85 55.70 1jnj n ARG 12 Cb 0.61 0.00 0.03 0.00 -1.16 0.00 0.00 32.46 31.94 1jnj n ARG 12 CO 0.00 0.00 0.00 -1.01 -1.93 0.00 0.00 177.63 174.69 1jnj s HIS 13 N 0.00 3.04 0.00 -1.55 3.76 -1.26 -4.92 115.29 114.36 1jnj s HIS 13 Ca 0.00 1.47 -0.04 0.00 -0.15 0.00 0.00 55.06 56.34 1jnj s HIS 13 Cb 0.00 -2.94 -0.19 0.00 1.11 0.00 0.00 32.58 30.56 1jnj s HIS 13 CO 0.00 -1.18 3.09 -0.35 -0.85 0.00 0.00 174.74 175.45 1jnj n PRO 14 N -2.62 1.67 -2.65 8.40 -0.04 -1.26 -4.81 135.00 133.69 1jnj n PRO 14 Ca 0.08 -0.69 -0.05 0.00 -0.04 0.00 0.00 63.50 62.80 1jnj n PRO 14 Cb 0.53 -1.70 -0.04 0.00 -0.04 0.00 0.00 33.50 32.25 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 2.22 -3.27 -3.17 0.55 0.00 -1.26 -4.09 120.51 111.50 1jnj n ALA 15 Ca 0.30 2.06 -0.24 0.00 0.00 0.00 0.00 53.44 55.56 1jnj n ALA 15 Cb 0.78 -4.11 -0.16 0.00 0.00 0.00 0.00 19.45 15.95 1jnj n ALA 15 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 1jnj s GLU 16 N -0.57 1.49 0.36 0.00 8.01 -1.26 -4.91 118.70 121.82 1jnj s GLU 16 Ca -0.24 -0.44 -0.27 0.00 0.01 0.00 0.00 54.97 54.04 1jnj s GLU 16 Cb 0.02 -1.29 -0.09 0.00 -4.31 0.00 0.00 34.13 28.45 1jnj s GLU 16 CO 0.65 0.12 1.15 0.54 0.01 0.00 0.00 175.26 177.73 1jnj s ASN 17 N 0.34 6.79 0.00 -0.19 4.22 -1.21 -3.53 114.94 121.35 1jnj s ASN 17 Ca -0.08 2.32 0.00 0.00 -2.14 0.00 0.00 52.86 52.97 1jnj s ASN 17 Cb -0.12 -2.62 0.00 0.00 1.28 0.00 0.00 41.25 39.79 1jnj s ASN 17 CO 0.02 -0.49 0.00 0.61 -2.04 0.00 0.00 177.10 175.21 1jnj n GLY 18 N 0.77 1.38 3.57 0.45 0.00 -1.26 -4.84 105.19 105.26 1jnj n GLY 18 Ca 0.02 -0.01 -0.26 0.00 0.00 0.00 0.00 46.02 45.77 1jnj n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jnj s LYS 19 N 0.00 2.37 0.35 1.61 1.02 -1.23 -4.91 119.74 118.94 1jnj s LYS 19 Ca 0.00 -0.68 -0.26 0.00 0.02 0.00 0.00 55.97 55.05 1jnj s LYS 19 Cb 0.00 -5.13 -0.13 0.00 -0.52 0.00 0.00 37.83 32.06 1jnj s LYS 19 CO 0.00 -3.89 1.01 0.45 -0.92 0.00 0.00 175.35 172.00 1jnj n SER 20 N 14.86 1.32 0.00 2.83 2.88 -1.26 -4.44 113.62 129.80 1jnj n SER 20 Ca 0.43 1.12 0.00 0.00 -1.33 0.00 0.00 58.87 59.09 1jnj n SER 20 Cb 0.47 -1.32 0.00 0.00 -0.75 0.00 0.00 64.21 62.60 1jnj n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 1jnj n ASN 21 N 0.93 0.49 -3.64 -3.46 5.15 0.57 -4.99 115.26 110.30 1jnj n ASN 21 Ca 0.09 0.00 -0.02 0.00 -0.60 0.00 0.00 54.58 54.05 1jnj n ASN 21 Cb 0.35 0.00 -0.05 0.00 -0.53 0.00 0.00 39.78 39.56 1jnj n ASN 21 CO 0.00 0.00 0.00 -0.36 1.40 0.00 0.00 177.26 178.30 1jnj s PHE 22 N 1.74 -1.26 -0.12 1.20 0.08 -1.26 -3.81 117.98 114.54 1jnj s PHE 22 Ca 0.00 2.25 -0.06 0.00 0.12 0.00 0.00 56.93 59.24 1jnj s PHE 22 Cb 0.00 0.75 -0.04 0.00 -0.57 0.00 0.00 43.02 43.17 1jnj s PHE 22 CO 0.00 -0.62 0.10 -1.17 -0.10 0.00 0.00 175.22 173.42 1jnj s LEU 23 N 2.56 4.12 -0.36 -0.37 2.96 -0.22 -3.30 118.68 124.07 1jnj s LEU 23 Ca -0.07 0.33 0.01 0.00 -0.22 0.00 0.00 54.13 54.18 1jnj s LEU 23 Cb -0.10 -2.00 0.15 0.00 0.50 0.00 0.00 46.19 44.74 1jnj s LEU 23 CO -0.19 0.36 0.26 0.20 -1.32 0.00 0.00 176.35 175.65 1jnj s ASN 24 N -0.73 2.44 -1.18 3.68 0.01 -0.78 -1.60 114.94 116.76 1jnj s ASN 24 Ca 0.13 -2.18 -0.14 0.00 -0.71 0.00 0.00 52.86 49.96 1jnj s ASN 24 Cb -0.12 -0.22 0.18 0.00 0.41 0.00 0.00 41.25 41.51 1jnj s ASN 24 CO 0.03 -0.28 1.39 0.00 -1.51 0.00 0.00 177.10 176.72 1jnj s TYR 26 N 1.34 3.48 -0.01 0.00 5.04 -0.69 -3.93 117.35 122.59 1jnj s TYR 26 Ca 0.41 1.53 0.03 0.00 -2.44 0.00 0.00 57.07 56.60 1jnj s TYR 26 Cb -0.04 -3.37 -0.01 0.00 0.35 0.00 0.00 41.96 38.89 1jnj s TYR 26 CO -0.01 -0.94 -0.11 0.08 -1.34 0.00 0.00 175.55 173.23 1jnj s VAL 27 N -0.41 0.83 0.15 3.14 1.01 -1.19 -0.83 120.40 123.11 1jnj s VAL 27 Ca 0.50 -0.45 -0.04 0.00 0.00 0.00 0.00 61.98 61.99 1jnj s VAL 27 Cb -0.32 -0.70 0.02 0.00 0.00 0.00 0.00 36.38 35.38 1jnj s VAL 27 CO 0.38 0.24 0.27 -1.54 0.00 0.00 0.00 175.10 174.45 1jnj n SER 28 N 2.84 -0.78 0.00 3.32 3.41 -0.35 -3.09 113.62 118.96 1jnj n SER 28 Ca -0.14 -1.67 0.00 0.00 -0.26 0.00 0.00 58.87 56.81 1jnj n SER 28 Cb 0.56 1.34 0.00 0.00 -0.26 0.00 0.00 64.21 65.85 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 2.16 3.74 5.00 0.00 -1.25 -0.66 105.19 113.97 1jnj n GLY 29 Ca -0.02 -0.31 -0.29 0.00 0.00 0.00 0.00 46.02 45.39 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 -0.68 1.50 -0.26 1.61 -0.12 -1.24 -4.58 117.98 114.22 1jnj s PHE 30 Ca 0.00 0.60 -0.26 0.00 -0.05 0.00 0.00 56.93 57.22 1jnj s PHE 30 Cb 0.00 -3.58 0.14 0.00 -0.63 0.00 0.00 43.02 38.95 1jnj s PHE 30 CO 0.00 -3.04 1.14 -1.58 -0.05 0.00 0.00 175.22 171.69 1jnj s HIS 31 N -3.30 -0.33 0.00 3.49 2.46 -1.26 -1.27 115.29 115.08 1jnj s HIS 31 Ca 0.69 0.74 0.00 0.00 0.47 0.00 0.00 55.06 56.96 1jnj s HIS 31 Cb -0.11 0.42 0.00 0.00 -0.13 0.00 0.00 32.58 32.76 1jnj s HIS 31 CO 0.55 -0.19 0.00 -0.35 -2.47 0.00 0.00 174.74 172.27 1jnj n PRO 32 N 1.64 2.61 0.09 2.88 -0.04 -1.26 -4.14 135.00 136.78 1jnj n PRO 32 Ca -0.11 0.00 0.02 0.00 -0.04 0.00 0.00 63.50 63.37 1jnj n PRO 32 Cb 0.57 0.00 -0.02 0.00 -0.04 0.00 0.00 33.50 34.00 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 0.00 -0.97 3.54 4.64 -1.98 -3.45 113.55 115.34 1jnj h SER 33 Ca 0.00 0.00 -0.61 0.00 -0.47 0.00 0.00 61.79 60.71 1jnj h SER 33 Cb 0.00 0.00 -0.09 0.00 -0.31 0.00 0.00 62.40 62.00 1jnj h SER 33 CO 0.00 0.51 1.73 -0.62 -0.87 0.00 0.00 176.83 177.58 1jnj s ASP 34 N -6.11 6.53 0.05 4.97 2.15 -1.26 -4.92 116.67 118.07 1jnj s ASP 34 Ca 0.01 -1.82 0.05 0.00 0.43 0.00 0.00 52.55 51.22 1jnj s ASP 34 Cb 0.08 -2.57 -0.02 0.00 -0.30 0.00 0.00 42.92 40.10 1jnj s ASP 34 CO 0.78 -1.48 -0.13 -0.51 -0.17 0.00 0.00 175.17 173.65 1jnj s ILE 35 N 5.10 1.05 -0.16 4.11 2.07 -1.26 -0.40 121.20 131.72 1jnj s ILE 35 Ca 0.51 -1.10 0.02 0.00 -1.41 0.00 0.00 60.65 58.67 1jnj s ILE 35 Cb 0.01 -0.99 0.02 0.00 0.13 0.00 0.00 42.46 41.63 1jnj s ILE 35 CO -0.02 -0.11 -0.20 -1.61 -1.91 0.00 0.00 174.94 171.10 1jnj s GLU 36 N -1.37 2.89 -0.39 3.50 2.02 -0.22 -4.96 118.70 120.17 1jnj s GLU 36 Ca -0.01 -0.80 0.01 0.00 0.02 0.00 0.00 54.97 54.20 1jnj s GLU 36 Cb -0.09 -2.42 0.14 0.00 0.10 0.00 0.00 34.13 31.86 1jnj s GLU 36 CO 0.02 -0.12 0.24 0.08 0.02 0.00 0.00 175.26 175.49 1jnj s VAL 37 N 1.09 0.56 -0.26 2.63 1.01 -1.26 -1.17 120.40 123.00 1jnj s VAL 37 Ca -0.01 -2.08 -0.16 0.00 0.00 0.00 0.00 61.98 59.73 1jnj s VAL 37 Cb -0.14 -1.40 -0.03 0.00 0.00 0.00 0.00 36.38 34.80 1jnj s VAL 37 CO -0.07 -0.99 0.42 -1.81 0.00 0.00 0.00 175.10 172.65 1jnj s ASP 38 N 0.73 6.32 0.27 3.32 1.01 -1.25 -4.92 116.67 122.16 1jnj s ASP 38 Ca 0.19 0.38 -0.21 0.00 0.71 0.00 0.00 52.55 53.63 1jnj s ASP 38 Cb -0.20 -2.24 -0.09 0.00 1.01 0.00 0.00 42.92 41.40 1jnj s ASP 38 CO -0.02 -0.22 0.79 -0.76 0.21 0.00 0.00 175.17 175.18 1jnj s LEU 39 N 2.13 4.27 -0.17 1.23 1.02 -1.26 -1.64 118.68 124.26 1jnj s LEU 39 Ca 0.17 1.51 -0.10 0.00 0.02 0.00 0.00 54.13 55.74 1jnj s LEU 39 Cb -0.16 -3.82 0.06 0.00 0.02 0.00 0.00 46.19 42.29 1jnj s LEU 39 CO 0.10 -0.05 0.41 -0.22 0.02 0.00 0.00 176.35 176.60 1jnj s LEU 40 N -2.22 -0.04 0.00 1.79 1.98 -0.44 -1.36 118.68 118.39 1jnj s LEU 40 Ca 0.48 0.88 0.00 0.00 -2.89 0.00 0.00 54.13 52.59 1jnj s LEU 40 Cb -0.16 1.34 0.00 0.00 0.66 0.00 0.00 46.19 48.03 1jnj s LEU 40 CO 0.21 -0.19 0.00 0.29 -1.89 0.00 0.00 176.35 174.77 1jnj n LYS 41 N 4.15 3.88 0.00 1.98 4.01 -0.21 -0.16 118.16 131.82 1jnj n LYS 41 Ca -0.23 0.00 0.01 0.00 -0.51 0.00 0.00 58.31 57.58 1jnj n LYS 41 Cb 0.55 0.00 0.33 0.00 -0.51 0.00 0.00 35.03 35.41 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 0.48 0.00 4.39 7.08 -1.92 -3.42 115.58 122.20 1jnj h ASN 42 Ca 0.00 -0.07 0.00 0.00 -3.08 0.00 0.00 56.30 53.15 1jnj h ASN 42 Cb 0.00 -0.12 0.00 0.00 -2.08 0.00 0.00 38.32 36.12 1jnj h ASN 42 CO 0.00 0.50 0.00 0.61 -2.08 0.00 0.00 177.43 176.46 1jnj n GLY 43 N -1.04 -0.49 3.63 9.14 0.00 -1.26 -5.09 105.19 110.08 1jnj n GLY 43 Ca 0.02 0.06 -0.39 0.00 0.00 0.00 0.00 46.02 45.70 1jnj n GLY 43 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1jnj n GLU 44 N -2.50 1.25 -3.98 1.61 1.02 -1.26 -5.01 120.64 111.76 1jnj n GLU 44 Ca 0.00 0.46 -0.33 0.00 -0.02 0.00 0.00 57.16 57.27 1jnj n GLU 44 Cb 0.00 -2.19 -0.06 0.00 -0.02 0.00 0.00 31.44 29.18 1jnj n GLU 44 CO 0.00 0.00 0.00 0.50 1.18 0.00 0.00 177.13 178.81 1jnj s ARG 45 N -2.44 3.27 -0.36 3.49 3.52 -1.26 -1.04 118.95 124.12 1jnj s ARG 45 Ca 0.69 -0.41 -0.13 0.00 -0.13 0.00 0.00 55.73 55.75 1jnj s ARG 45 Cb -0.47 -2.99 -0.00 0.00 -1.56 0.00 0.00 34.95 29.93 1jnj s ARG 45 CO 0.52 0.66 0.25 0.42 -0.81 0.00 0.00 175.30 176.34 1jnj s ILE 46 N -1.29 5.23 -0.00 4.11 1.01 -0.47 -4.95 121.20 124.84 1jnj s ILE 46 Ca 0.26 -0.38 -0.04 0.00 0.00 0.00 0.00 60.65 60.49 1jnj s ILE 46 Cb -0.12 -3.76 -0.28 0.00 0.01 0.00 0.00 42.46 38.31 1jnj s ILE 46 CO 0.18 -0.10 0.84 -0.33 0.00 0.00 0.00 174.94 175.53 1jnj h GLU 47 N 8.52 0.27 -4.83 2.79 3.07 -1.99 -3.41 114.58 119.01 1jnj h GLU 47 Ca -0.30 -0.46 -0.61 0.00 -0.50 0.00 0.00 59.36 57.50 1jnj h GLU 47 Cb 1.14 0.17 -0.02 0.00 -0.84 0.00 0.00 28.75 29.21 1jnj h GLU 47 CO 0.66 1.14 2.24 1.63 -1.40 0.00 0.00 179.01 183.28 1jnj n LYS 48 N -3.47 2.21 -3.81 2.33 5.02 -1.26 -4.87 118.16 114.30 1jnj n LYS 48 Ca -0.17 -2.45 -0.36 0.00 -2.02 0.00 0.00 58.31 53.30 1jnj n LYS 48 Cb 1.05 -3.30 -0.12 0.00 -0.02 0.00 0.00 35.03 32.63 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 5.67 3.39 0.43 -0.18 1.01 -1.26 -4.47 120.40 124.98 1jnj s VAL 49 Ca 0.56 -1.48 -0.08 0.00 0.00 0.00 0.00 61.98 60.98 1jnj s VAL 49 Cb 0.09 -3.04 -0.05 0.00 0.00 0.00 0.00 36.38 33.38 1jnj s VAL 49 CO 0.06 -0.30 0.77 -0.70 0.00 0.00 0.00 175.10 174.93 1jnj s GLU 50 N 1.28 3.68 -0.05 2.72 2.12 -0.43 -4.95 118.70 123.07 1jnj s GLU 50 Ca -0.00 0.36 -0.16 0.00 0.36 0.00 0.00 54.97 55.53 1jnj s GLU 50 Cb -0.21 -2.39 0.03 0.00 0.26 0.00 0.00 34.13 31.82 1jnj s GLU 50 CO -0.00 -0.09 0.36 -3.38 -0.54 0.00 0.00 175.26 171.60 1jnj s HIS 51 N -2.50 -0.29 0.27 5.30 -3.43 -1.26 -1.29 115.29 112.09 1jnj s HIS 51 Ca 0.50 0.56 -0.30 0.00 -0.80 0.00 0.00 55.06 55.02 1jnj s HIS 51 Cb -0.10 0.14 -0.10 0.00 -1.43 0.00 0.00 32.58 31.08 1jnj s HIS 51 CO 0.36 -0.35 1.36 -1.54 -2.00 0.00 0.00 174.74 172.57 1jnj s SER 52 N -0.87 6.76 0.68 7.38 1.04 -0.19 -4.99 113.70 123.50 1jnj s SER 52 Ca -0.09 2.61 -0.17 0.00 0.48 0.00 0.00 55.95 58.78 1jnj s SER 52 Cb -0.04 -2.63 -0.02 0.00 0.10 0.00 0.00 66.02 63.43 1jnj s SER 52 CO 0.04 -0.60 0.91 -0.67 0.98 0.00 0.00 173.24 173.90 1jnj n ASP 53 N 1.82 0.37 -4.63 7.02 2.03 -1.26 -4.29 116.55 117.60 1jnj n ASP 53 Ca 0.04 0.70 -0.47 0.00 0.52 0.00 0.00 54.79 55.58 1jnj n ASP 53 Cb 0.41 -1.38 -0.05 0.00 -0.72 0.00 0.00 41.12 39.39 1jnj n ASP 53 CO 0.00 0.00 0.00 -0.11 -1.92 0.00 0.00 177.20 175.17 1jnj n LEU 54 N -1.21 3.30 -4.11 -2.67 -0.00 -1.26 -4.87 117.00 106.18 1jnj n LEU 54 Ca 0.13 0.74 -0.34 0.00 -0.00 0.00 0.00 56.01 56.54 1jnj n LEU 54 Cb 0.49 -1.40 -0.14 0.00 -0.00 0.00 0.00 43.42 42.37 1jnj n LEU 54 CO 0.49 -0.24 -0.31 -0.55 -0.00 0.00 0.00 177.39 176.77 1jnj s SER 55 N 5.40 4.90 -0.02 1.96 0.15 -1.11 -4.97 113.70 120.01 1jnj s SER 55 Ca 0.96 -1.70 0.06 0.00 0.70 0.00 0.00 55.95 55.98 1jnj s SER 55 Cb -0.63 -1.70 0.21 0.00 -1.71 0.00 0.00 66.02 62.19 1jnj s SER 55 CO 0.47 -0.36 1.07 2.22 1.20 0.00 0.00 173.24 177.85 1jnj n PHE 56 N 4.50 0.40 -2.24 3.44 -1.74 -1.26 -3.14 117.46 117.43 1jnj n PHE 56 Ca -0.06 -0.17 0.00 0.00 -0.56 0.00 0.00 57.45 56.66 1jnj n PHE 56 Cb 0.42 -0.07 0.00 0.00 1.52 0.00 0.00 39.48 41.35 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 0.16 -0.39 0.01 5.98 2.88 -1.26 -3.41 113.62 117.58 1jnj n SER 57 Ca 0.08 0.00 0.03 0.00 -1.33 0.00 0.00 58.87 57.65 1jnj n SER 57 Cb 0.30 0.00 -0.11 0.00 -0.75 0.00 0.00 64.21 63.65 1jnj n SER 57 CO 0.00 0.00 0.00 1.17 -1.23 0.00 0.00 175.04 174.98 1jnj n LYS 58 N 0.00 0.64 -1.29 -1.46 4.81 -1.26 -4.86 118.16 114.75 1jnj n LYS 58 Ca 0.00 0.04 -0.22 0.00 -0.87 0.00 0.00 58.31 57.26 1jnj n LYS 58 Cb 0.00 -1.67 -0.07 0.00 0.02 0.00 0.00 35.03 33.31 1jnj n LYS 58 CO 0.00 0.00 0.00 -0.25 1.17 0.00 0.00 177.40 178.32 1jnj n ASP 59 N -2.64 6.18 -1.09 3.14 8.00 -1.25 -4.70 116.55 124.18 1jnj n ASP 59 Ca -0.11 -3.01 -0.13 0.00 0.71 0.00 0.00 54.79 52.24 1jnj n ASP 59 Cb 0.78 -1.25 -0.06 0.00 -0.02 0.00 0.00 41.12 40.57 1jnj n ASP 59 CO 0.00 0.00 0.00 0.79 -0.39 0.00 0.00 177.20 177.60 1jnj n TRP 60 N 1.18 -0.07 -1.89 1.24 7.02 -1.26 -4.96 117.44 118.70 1jnj n TRP 60 Ca 0.44 0.00 0.00 0.00 -1.02 0.00 0.00 57.50 56.92 1jnj n TRP 60 Cb 0.63 -2.85 0.00 0.00 -2.42 0.00 0.00 31.31 26.68 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 -1.00 0.00 -3.53 -0.99 7.64 -1.22 -4.94 113.62 109.58 1jnj n SER 61 Ca -0.13 -0.69 -0.01 0.00 1.01 0.00 0.00 58.87 59.04 1jnj n SER 61 Cb 0.57 0.00 -0.05 0.00 -1.01 0.00 0.00 64.21 63.72 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 0.50 -0.73 0.28 1.43 2.19 -0.40 -4.77 117.98 116.48 1jnj s PHE 62 Ca 0.00 1.34 -0.20 0.00 0.33 0.00 0.00 56.93 58.40 1jnj s PHE 62 Cb 0.00 0.44 0.05 0.00 -1.31 0.00 0.00 43.02 42.20 1jnj s PHE 62 CO 0.00 -0.36 0.84 1.52 1.83 0.00 0.00 175.22 179.05 1jnj s TYR 63 N 2.03 -0.03 -0.17 10.12 -0.85 -1.19 -3.59 117.35 123.67 1jnj s TYR 63 Ca -0.06 -0.47 -0.31 0.00 -0.52 0.00 0.00 57.07 55.72 1jnj s TYR 63 Cb -0.06 0.74 0.14 0.00 0.38 0.00 0.00 41.96 43.16 1jnj s TYR 63 CO -0.17 -1.22 1.09 -0.48 -1.52 0.00 0.00 175.55 173.25 1jnj s LEU 64 N -3.05 -0.27 -0.15 -3.49 2.34 -1.18 -2.77 118.68 110.12 1jnj s LEU 64 Ca 0.14 0.22 -0.02 0.00 0.06 0.00 0.00 54.13 54.53 1jnj s LEU 64 Cb -0.04 1.65 -0.02 0.00 -0.56 0.00 0.00 46.19 47.22 1jnj s LEU 64 CO 0.07 -0.30 -0.07 -0.22 -1.06 0.00 0.00 176.35 174.77 1jnj s LEU 65 N -1.42 3.05 -0.29 1.48 0.20 -1.26 -3.17 118.68 117.27 1jnj s LEU 65 Ca 0.03 -0.20 -0.00 0.00 0.69 0.00 0.00 54.13 54.64 1jnj s LEU 65 Cb -0.01 -1.72 0.09 0.00 -0.43 0.00 0.00 46.19 44.12 1jnj s LEU 65 CO -0.03 0.17 0.06 -0.31 -0.29 0.00 0.00 176.35 175.96 1jnj s TYR 66 N 0.35 1.94 0.14 5.38 1.51 -1.25 -1.03 117.35 124.39 1jnj s TYR 66 Ca -0.07 -1.76 0.08 0.00 -1.01 0.00 0.00 57.07 54.31 1jnj s TYR 66 Cb -0.15 -1.74 -0.04 0.00 -0.11 0.00 0.00 41.96 39.93 1jnj s TYR 66 CO 0.04 -0.83 -0.19 1.52 -1.11 0.00 0.00 175.55 174.98 1jnj s TYR 67 N 1.54 1.77 -0.03 2.71 -0.85 -0.41 -2.42 117.35 119.66 1jnj s TYR 67 Ca 0.06 -0.45 -0.03 0.00 -0.52 0.00 0.00 57.07 56.13 1jnj s TYR 67 Cb -0.18 -0.92 0.01 0.00 0.38 0.00 0.00 41.96 41.25 1jnj s TYR 67 CO -0.18 0.27 0.08 -0.08 -1.52 0.00 0.00 175.55 174.11 1jnj s THR 68 N -1.69 -0.00 -1.36 -3.49 -1.32 -0.63 -1.31 115.64 105.83 1jnj s THR 68 Ca 0.11 0.00 -0.14 0.00 -1.21 0.00 0.00 61.69 60.45 1jnj s THR 68 Cb -0.07 -0.12 0.08 0.00 -1.51 0.00 0.00 72.50 70.88 1jnj s THR 68 CO 0.05 0.00 1.97 -1.84 -2.21 0.00 0.00 174.62 172.59 1jnj n GLU 69 N 3.04 3.13 -2.85 7.08 0.28 -1.26 -1.06 120.64 129.00 1jnj n GLU 69 Ca -0.12 -3.06 -0.31 0.00 -0.16 0.00 0.00 57.16 53.51 1jnj n GLU 69 Cb 0.59 -3.25 -0.04 0.00 1.43 0.00 0.00 31.44 30.18 1jnj n GLU 69 CO 0.00 0.00 0.00 -0.59 -0.16 0.00 0.00 177.13 176.38 1jnj s PHE 70 N 2.75 3.44 -0.25 -1.84 -0.71 -1.25 -4.65 117.98 115.47 1jnj s PHE 70 Ca 0.47 1.16 0.02 0.00 -1.04 0.00 0.00 56.93 57.54 1jnj s PHE 70 Cb 0.09 -2.53 0.05 0.00 -1.21 0.00 0.00 43.02 39.43 1jnj s PHE 70 CO -0.02 -0.10 -0.11 0.99 -1.34 0.00 0.00 175.22 174.64 1jnj s THR 71 N -2.31 2.29 -0.44 -4.49 2.01 -1.26 -0.32 115.64 111.12 1jnj s THR 71 Ca 0.53 -1.49 -0.28 0.00 0.31 0.00 0.00 61.69 60.76 1jnj s THR 71 Cb -0.10 -2.29 0.01 0.00 0.01 0.00 0.00 72.50 70.12 1jnj s THR 71 CO 0.27 0.04 1.48 -2.16 -0.69 0.00 0.00 174.62 173.56 1jnj s PRO 72 N 1.15 3.46 1.00 4.92 0.04 -1.26 -4.89 135.00 139.42 1jnj s PRO 72 Ca -0.06 0.90 -0.12 0.00 0.04 0.00 0.00 61.00 61.76 1jnj s PRO 72 Cb -0.19 -4.08 0.19 0.00 0.04 0.00 0.00 34.50 30.46 1jnj s PRO 72 CO -0.05 -1.71 1.08 0.95 0.04 0.00 0.00 177.00 177.30 1jnj s THR 73 N 5.86 2.28 0.55 1.26 -4.23 -1.26 -3.35 115.64 116.75 1jnj s THR 73 Ca 0.62 0.09 0.30 0.00 -1.18 0.00 0.00 61.69 61.53 1jnj s THR 73 Cb -0.14 -2.42 0.44 0.00 1.34 0.00 0.00 72.50 71.72 1jnj s THR 73 CO 0.31 -0.12 1.89 1.05 -0.54 0.00 0.00 174.62 177.22 1jnj h GLU 74 N -1.96 0.00 -1.20 3.99 4.11 -1.99 -2.85 114.58 114.68 1jnj h GLU 74 Ca -0.53 0.00 -0.42 0.00 0.07 0.00 0.00 59.36 58.48 1jnj h GLU 74 Cb 1.31 0.00 -0.40 0.00 0.50 0.00 0.00 28.75 30.15 1jnj h GLU 74 CO 0.53 0.00 -1.09 0.36 0.07 0.00 0.00 179.01 178.88 1jnj n LYS 75 N -4.10 1.65 -1.64 1.06 2.85 -1.26 -5.11 118.16 111.61 1jnj n LYS 75 Ca 0.15 -3.56 -0.29 0.00 -1.05 0.00 0.00 58.31 53.56 1jnj n LYS 75 Cb 0.85 -1.50 0.13 0.00 -0.65 0.00 0.00 35.03 33.86 1jnj n LYS 75 CO 0.00 0.00 0.00 0.16 -0.05 0.00 0.00 177.40 177.51 1jnj s ASP 76 N -3.17 3.58 -0.43 -5.58 -4.77 -1.08 -5.02 116.67 100.20 1jnj s ASP 76 Ca 0.33 0.84 0.08 0.00 -3.30 0.00 0.00 52.55 50.50 1jnj s ASP 76 Cb 0.44 -1.33 0.34 0.00 -1.09 0.00 0.00 42.92 41.28 1jnj s ASP 76 CO -0.02 -2.49 1.06 1.21 0.70 0.00 0.00 175.17 175.63 1jnj n GLU 77 N -3.71 1.04 -2.10 2.11 2.13 -1.26 -4.97 120.64 113.88 1jnj n GLU 77 Ca 0.08 -2.29 -0.40 0.00 0.66 0.00 0.00 57.16 55.21 1jnj n GLU 77 Cb 0.60 -1.05 -0.01 0.00 0.27 0.00 0.00 31.44 31.24 1jnj n GLU 77 CO 0.00 0.00 0.00 0.71 -0.41 0.00 0.00 177.13 177.43 1jnj s TYR 78 N -0.48 2.96 0.28 4.31 1.51 -1.26 -3.15 117.35 121.53 1jnj s TYR 78 Ca 0.26 1.42 -0.18 0.00 -1.01 0.00 0.00 57.07 57.56 1jnj s TYR 78 Cb 0.33 -3.66 0.02 0.00 -0.11 0.00 0.00 41.96 38.54 1jnj s TYR 78 CO -0.06 -1.91 0.66 0.00 -1.11 0.00 0.00 175.55 173.14 1jnj s ALA 79 N -1.20 -0.89 -0.07 3.71 0.00 0.77 -1.94 121.76 122.14 1jnj s ALA 79 Ca 0.52 -0.52 -0.02 0.00 0.00 0.00 0.00 51.96 51.94 1jnj s ALA 79 Cb -0.39 0.89 0.03 0.00 0.00 0.00 0.00 23.12 23.66 1jnj s ALA 79 CO 0.51 -0.98 0.05 0.00 0.00 0.00 0.00 175.76 175.33 1jnj s ARG 81 N 2.10 4.24 -0.14 0.00 3.52 -0.65 -1.16 118.95 126.86 1jnj s ARG 81 Ca 0.04 2.38 -0.02 0.00 -0.13 0.00 0.00 55.73 58.01 1jnj s ARG 81 Cb -0.13 -3.03 0.04 0.00 -1.56 0.00 0.00 34.95 30.27 1jnj s ARG 81 CO -0.05 -0.37 0.01 0.08 -0.81 0.00 0.00 175.30 174.17 1jnj s VAL 82 N -0.98 0.52 -0.40 7.11 1.01 -0.34 -3.85 120.40 123.47 1jnj s VAL 82 Ca 0.52 -0.27 0.01 0.00 0.00 0.00 0.00 61.98 62.24 1jnj s VAL 82 Cb -0.43 -0.84 0.14 0.00 0.00 0.00 0.00 36.38 35.25 1jnj s VAL 82 CO 0.56 0.03 0.24 0.21 0.00 0.00 0.00 175.10 176.14 1jnj s ASN 83 N 1.88 3.08 0.70 3.32 2.47 -0.31 -0.97 114.94 125.11 1jnj s ASN 83 Ca 0.02 -2.49 -0.13 0.00 0.42 0.00 0.00 52.86 50.69 1jnj s ASN 83 Cb -0.15 -0.66 0.02 0.00 -1.45 0.00 0.00 41.25 39.01 1jnj s ASN 83 CO -0.07 -0.27 1.09 -2.28 -3.72 0.00 0.00 177.10 171.85 1jnj s HIS 84 N 0.63 2.74 0.40 0.43 5.65 -1.26 -1.05 115.29 122.83 1jnj s HIS 84 Ca 0.20 1.53 0.11 0.00 0.25 0.00 0.00 55.06 57.14 1jnj s HIS 84 Cb -0.20 -3.05 0.90 0.00 -1.18 0.00 0.00 32.58 29.05 1jnj s HIS 84 CO -0.02 -1.56 1.95 -0.24 -0.65 0.00 0.00 174.74 174.21 1jnj h VAL 85 N -0.44 0.92 0.00 0.89 3.04 -1.11 -0.50 116.25 119.05 1jnj h VAL 85 Ca -0.45 -0.20 -0.07 0.00 -1.01 0.00 0.00 66.70 64.97 1jnj h VAL 85 Cb 1.23 0.30 -0.01 0.00 -2.01 0.00 0.00 31.29 30.80 1jnj h VAL 85 CO 0.54 0.10 -0.33 0.00 -1.01 0.00 0.00 177.57 176.87 1jnj h THR 86 N 0.57 0.80 0.33 3.17 1.03 -1.92 -3.04 112.91 113.85 1jnj h THR 86 Ca 0.32 -1.39 -0.02 0.00 -0.01 0.00 0.00 66.41 65.32 1jnj h THR 86 Cb 0.50 1.87 0.00 0.00 -1.07 0.00 0.00 68.15 69.45 1jnj h THR 86 CO -0.11 0.32 -0.16 -0.07 -0.01 0.00 0.00 175.52 175.50 1jnj h LEU 87 N 0.00 -0.37 0.00 0.00 4.07 -1.51 -3.47 115.31 114.02 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 0.10 0.00 0.00 1.08 0.00 0.00 40.66 42.68 1jnj h LEU 87 CO 0.04 -0.13 0.00 -0.24 -1.08 0.00 0.00 178.44 177.03 1jnj n SER 88 N -3.96 0.00 -4.65 -0.43 2.88 -0.39 -4.91 113.62 102.17 1jnj n SER 88 Ca -0.05 0.00 -0.39 0.00 -1.33 0.00 0.00 58.87 57.10 1jnj n SER 88 Cb 0.17 0.00 -0.08 0.00 -0.75 0.00 0.00 64.21 63.56 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 4.13 -0.24 -1.46 -0.21 -1.26 -5.03 119.66 115.59 1jnj s GLN 89 Ca 0.00 0.21 -0.29 0.00 0.02 0.00 0.00 55.36 55.30 1jnj s GLN 89 Cb 0.00 -3.58 -0.02 0.00 1.00 0.00 0.00 33.01 30.41 1jnj s GLN 89 CO 0.00 -0.14 1.54 -1.25 -2.12 0.00 0.00 175.29 173.32 1jnj s PRO 90 N 1.64 3.82 -0.42 2.91 0.04 -1.26 -4.78 135.00 136.94 1jnj s PRO 90 Ca 0.19 1.55 -0.22 0.00 0.04 0.00 0.00 61.00 62.55 1jnj s PRO 90 Cb -0.15 -4.00 0.02 0.00 0.04 0.00 0.00 34.50 30.41 1jnj s PRO 90 CO 0.09 -1.26 0.74 0.21 0.04 0.00 0.00 177.00 176.82 1jnj s LYS 91 N 4.56 3.47 -0.14 4.56 2.20 -0.14 -4.86 119.74 129.39 1jnj s LYS 91 Ca 0.68 -0.07 -0.23 0.00 -0.36 0.00 0.00 55.97 55.99 1jnj s LYS 91 Cb -0.23 -3.91 -0.03 0.00 -1.51 0.00 0.00 37.83 32.16 1jnj s LYS 91 CO 0.28 -1.01 0.70 0.42 -0.36 0.00 0.00 175.35 175.38 1jnj s ILE 92 N 3.11 5.00 -0.29 5.43 -1.09 -1.26 -1.20 121.20 130.89 1jnj s ILE 92 Ca 0.28 1.38 -0.05 0.00 -2.23 0.00 0.00 60.65 60.03 1jnj s ILE 92 Cb -0.13 -4.02 0.02 0.00 -1.58 0.00 0.00 42.46 36.75 1jnj s ILE 92 CO 0.20 0.15 0.05 -0.69 -1.23 0.00 0.00 174.94 173.42 1jnj s VAL 93 N 1.53 3.61 0.12 2.92 1.01 -0.31 -4.98 120.40 124.30 1jnj s VAL 93 Ca 0.34 -0.90 -0.30 0.00 0.00 0.00 0.00 61.98 61.12 1jnj s VAL 93 Cb -0.17 -2.91 -0.07 0.00 0.00 0.00 0.00 36.38 33.24 1jnj s VAL 93 CO 0.14 0.04 1.19 -0.54 0.00 0.00 0.00 175.10 175.92 1jnj s LYS 94 N 1.42 4.48 0.02 2.72 1.02 -1.26 -1.02 119.74 127.12 1jnj s LYS 94 Ca 0.01 1.80 -0.29 0.00 0.02 0.00 0.00 55.97 57.51 1jnj s LYS 94 Cb -0.18 -3.30 -0.04 0.00 -0.52 0.00 0.00 37.83 33.80 1jnj s LYS 94 CO 0.01 -0.15 0.93 -0.46 -0.92 0.00 0.00 175.35 174.76 1jnj s TRP 95 N 0.48 3.68 1.21 3.18 -0.00 -0.82 -4.96 118.94 121.72 1jnj s TRP 95 Ca 0.55 1.65 -0.18 0.00 -0.00 0.00 0.00 56.10 58.12 1jnj s TRP 95 Cb -0.31 -3.05 0.29 0.00 -0.00 0.00 0.00 33.47 30.40 1jnj s TRP 95 CO 0.33 0.06 1.06 0.16 -0.00 0.00 0.00 176.95 178.55 1jnj s ASP 96 N 0.73 0.78 -0.25 5.86 -4.77 -1.26 -4.79 116.67 112.96 1jnj s ASP 96 Ca 0.48 0.88 -0.02 0.00 -3.30 0.00 0.00 52.55 50.59 1jnj s ASP 96 Cb -0.21 -1.29 0.08 0.00 -1.09 0.00 0.00 42.92 40.41 1jnj s ASP 96 CO 0.27 -4.24 0.06 -0.13 0.70 0.00 0.00 175.17 171.83 1jnj s ARG 97 N -5.14 0.72 -1.50 2.11 3.00 -1.26 -5.01 118.95 111.87 1jnj s ARG 97 Ca 0.69 -0.71 -0.10 0.00 0.00 0.00 0.00 55.73 55.60 1jnj s ARG 97 Cb -0.14 -2.05 -0.07 0.00 0.00 0.00 0.00 34.95 32.70 1jnj s ARG 97 CO 0.58 -0.79 2.74 -3.47 0.00 0.00 0.00 175.30 174.36 1jnj n ASP 98 N 4.96 7.51 -0.36 0.23 2.03 -1.26 -5.10 116.55 124.56 1jnj n ASP 98 Ca -0.06 -2.58 0.05 0.00 0.52 0.00 0.00 54.79 52.71 1jnj n ASP 98 Cb 0.45 -1.51 0.04 0.00 -0.72 0.00 0.00 41.12 39.37 1jnj n ASP 98 CO 0.00 0.00 0.00 0.80 -1.92 0.00 0.00 177.20 176.08