#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1rjz s ILE 1 N 0.00 0.10 -0.14 2.02 -1.09 -1.26 -5.16 121.20 115.66 1rjz s ILE 1 Ca 0.00 -0.82 -0.06 0.00 -2.23 0.00 0.00 60.65 57.54 1rjz s ILE 1 Cb 0.00 -0.66 0.06 0.00 -1.58 0.00 0.00 42.46 40.28 1rjz s ILE 1 CO 0.00 -0.45 0.32 -1.10 -1.23 0.00 0.00 174.94 172.47 1rjz s GLN 2 N -1.94 0.25 -0.11 2.79 -0.21 -1.26 -4.31 119.66 114.87 1rjz s GLN 2 Ca -0.10 0.74 -0.02 0.00 0.02 0.00 0.00 55.36 56.00 1rjz s GLN 2 Cb -0.05 -0.00 -0.03 0.00 1.00 0.00 0.00 33.01 33.93 1rjz s GLN 2 CO -0.01 -0.21 -0.03 0.15 -2.12 0.00 0.00 175.29 173.07 1rjz s LYS 3 N 1.87 3.20 -0.05 2.91 1.02 -0.77 -4.95 119.74 122.97 1rjz s LYS 3 Ca -0.05 -0.48 -0.30 0.00 0.02 0.00 0.00 55.97 55.16 1rjz s LYS 3 Cb -0.11 -2.79 -0.03 0.00 -0.52 0.00 0.00 37.83 34.38 1rjz s LYS 3 CO -0.10 0.51 1.14 0.99 -0.92 0.00 0.00 175.35 176.97 1rjz s THR 4 N -0.37 4.39 0.32 2.17 2.01 -1.25 -3.09 115.64 119.82 1rjz s THR 4 Ca 0.06 1.70 -0.29 0.00 0.31 0.00 0.00 61.69 63.48 1rjz s THR 4 Cb -0.12 -4.09 -0.13 0.00 0.01 0.00 0.00 72.50 68.17 1rjz s THR 4 CO 0.02 0.03 1.29 -2.65 -0.69 0.00 0.00 174.62 172.62 1rjz n PRO 5 N 4.90 2.06 -4.00 4.92 -0.02 -1.26 -4.57 135.00 137.03 1rjz n PRO 5 Ca 0.10 0.72 -0.35 0.00 -2.02 0.00 0.00 63.50 61.95 1rjz n PRO 5 Cb 0.47 -2.30 -0.13 0.00 -0.02 0.00 0.00 33.50 31.52 1rjz n PRO 5 CO 0.00 0.00 0.00 -0.65 1.98 0.00 0.00 175.50 176.83 1rjz s GLN 6 N -1.61 3.59 0.15 -0.52 -1.52 0.27 -4.93 119.66 115.09 1rjz s GLN 6 Ca 0.58 -0.53 0.07 0.00 -1.95 0.00 0.00 55.36 53.53 1rjz s GLN 6 Cb -0.59 -3.11 -0.04 0.00 -0.22 0.00 0.00 33.01 29.05 1rjz s GLN 6 CO 0.60 -0.05 -0.03 0.42 -0.25 0.00 0.00 175.29 175.99 1rjz s ILE 7 N 1.16 3.66 -0.11 1.08 1.01 -1.26 -0.85 121.20 125.89 1rjz s ILE 7 Ca 0.03 -1.35 -0.07 0.00 0.00 0.00 0.00 60.65 59.27 1rjz s ILE 7 Cb -0.14 -2.80 0.04 0.00 0.01 0.00 0.00 42.46 39.56 1rjz s ILE 7 CO 0.01 -0.03 0.26 -1.10 0.00 0.00 0.00 174.94 174.08 1rjz s GLN 8 N -2.70 0.25 -0.17 2.79 -0.21 -0.43 -4.97 119.66 114.22 1rjz s GLN 8 Ca 0.26 0.49 0.00 0.00 0.02 0.00 0.00 55.36 56.14 1rjz s GLN 8 Cb -0.10 -0.03 0.03 0.00 1.00 0.00 0.00 33.01 33.92 1rjz s GLN 8 CO 0.17 -0.12 -0.12 0.08 -2.12 0.00 0.00 175.29 173.19 1rjz s VAL 9 N 0.90 1.56 0.07 1.09 1.01 -1.26 -0.40 120.40 123.38 1rjz s VAL 9 Ca -0.06 -0.79 -0.22 0.00 0.00 0.00 0.00 61.98 60.90 1rjz s VAL 9 Cb -0.07 -1.56 0.05 0.00 0.00 0.00 0.00 36.38 34.80 1rjz s VAL 9 CO -0.06 0.30 0.53 -0.72 0.00 0.00 0.00 175.10 175.16 1rjz s TYR 10 N 1.46 -0.43 0.51 5.22 -0.85 -0.85 -4.39 117.35 118.02 1rjz s TYR 10 Ca 0.02 0.41 -0.06 0.00 -0.52 0.00 0.00 57.07 56.91 1rjz s TYR 10 Cb -0.14 0.38 -0.04 0.00 0.38 0.00 0.00 41.96 42.54 1rjz s TYR 10 CO -0.09 -0.69 0.84 -1.54 -1.52 0.00 0.00 175.55 172.54 1rjz s SER 11 N -2.20 6.26 0.29 -0.18 1.04 -1.26 -0.52 113.70 117.14 1rjz s SER 11 Ca -0.03 1.03 0.14 0.00 0.48 0.00 0.00 55.95 57.57 1rjz s SER 11 Cb -0.00 -2.29 0.34 0.00 0.10 0.00 0.00 66.02 64.16 1rjz s SER 11 CO -0.05 -0.64 1.58 -0.09 0.98 0.00 0.00 173.24 175.02 1rjz h ARG 12 N 0.13 0.00 -5.25 4.02 2.43 -1.31 -3.45 114.38 110.94 1rjz h ARG 12 Ca -0.46 0.00 -0.38 0.00 -0.81 0.00 0.00 59.98 58.33 1rjz h ARG 12 Cb 1.20 0.00 -0.17 0.00 -0.42 0.00 0.00 29.97 30.58 1rjz h ARG 12 CO 0.62 0.56 -0.74 -1.01 -1.51 0.00 0.00 179.97 177.89 1rjz s HIS 13 N -3.34 1.33 0.20 2.20 3.76 -1.26 -5.02 115.29 113.17 1rjz s HIS 13 Ca 0.01 -0.63 -0.32 0.00 -0.15 0.00 0.00 55.06 53.96 1rjz s HIS 13 Cb 0.11 -0.69 -0.13 0.00 1.11 0.00 0.00 32.58 32.98 1rjz s HIS 13 CO 0.74 0.12 1.66 -2.30 -0.85 0.00 0.00 174.74 174.11 1rjz n PRO 14 N 0.24 2.55 -1.88 8.40 -0.02 -1.26 -4.88 135.00 138.14 1rjz n PRO 14 Ca -0.13 0.92 -0.40 0.00 -2.02 0.00 0.00 63.50 61.86 1rjz n PRO 14 Cb 0.58 -2.73 0.00 0.00 -0.02 0.00 0.00 33.50 31.34 1rjz n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1rjz s PRO 15 N 0.93 3.94 -0.04 0.52 0.04 -1.26 -5.03 135.00 134.09 1rjz s PRO 15 Ca 0.75 2.40 -0.02 0.00 0.04 0.00 0.00 61.00 64.17 1rjz s PRO 15 Cb -0.57 -2.81 0.03 0.00 0.04 0.00 0.00 34.50 31.19 1rjz s PRO 15 CO 0.36 -0.60 0.07 -1.21 0.04 0.00 0.00 177.00 175.66 1rjz s GLU 16 N -2.23 -0.05 -0.07 4.56 2.02 -1.26 -5.10 118.70 116.57 1rjz s GLU 16 Ca 0.56 0.36 -0.30 0.00 0.02 0.00 0.00 54.97 55.61 1rjz s GLU 16 Cb -0.43 -0.40 -0.08 0.00 0.10 0.00 0.00 34.13 33.31 1rjz s GLU 16 CO 0.57 -0.28 2.04 0.09 0.02 0.00 0.00 175.26 177.70 1rjz n ASN 17 N 5.00 3.72 0.00 -0.19 4.13 -1.26 -1.38 115.26 125.28 1rjz n ASN 17 Ca -0.10 0.70 0.00 0.00 1.68 0.00 0.00 54.58 56.86 1rjz n ASN 17 Cb 0.50 -1.50 0.00 0.00 -1.54 0.00 0.00 39.78 37.24 1rjz n ASN 17 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1rjz n GLY 18 N 4.96 0.49 3.46 7.41 0.00 -0.76 -5.01 105.19 115.75 1rjz n GLY 18 Ca 0.24 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.93 1rjz n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1rjz s LYS 19 N -0.95 3.37 0.42 1.61 2.20 -0.48 -5.02 119.74 120.89 1rjz s LYS 19 Ca 0.00 -0.59 -0.26 0.00 -0.36 0.00 0.00 55.97 54.76 1rjz s LYS 19 Cb 0.00 -2.74 -0.10 0.00 -1.51 0.00 0.00 37.83 33.49 1rjz s LYS 19 CO 0.00 0.32 1.34 -2.30 -0.36 0.00 0.00 175.35 174.35 1rjz n PRO 20 N 3.26 2.11 -1.06 4.03 -0.02 -1.26 -4.29 135.00 137.77 1rjz n PRO 20 Ca -0.18 0.75 0.00 0.00 -2.02 0.00 0.00 63.50 62.05 1rjz n PRO 20 Cb 0.53 -2.47 0.00 0.00 -0.02 0.00 0.00 33.50 31.53 1rjz n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1rjz n ASN 21 N 0.17 0.00 -3.89 2.55 2.85 -0.09 -4.99 115.26 111.87 1rjz n ASN 21 Ca 0.06 -0.76 -0.25 0.00 -0.11 0.00 0.00 54.58 53.52 1rjz n ASN 21 Cb 0.40 0.00 -0.17 0.00 1.24 0.00 0.00 39.78 41.25 1rjz n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1rjz s ILE 22 N -2.51 0.82 -0.22 -1.44 -1.09 -1.26 -2.70 121.20 112.80 1rjz s ILE 22 Ca 0.00 -0.19 -0.17 0.00 -2.23 0.00 0.00 60.65 58.06 1rjz s ILE 22 Cb 0.00 -0.86 -0.04 0.00 -1.58 0.00 0.00 42.46 39.98 1rjz s ILE 22 CO 0.00 0.32 0.44 -0.22 -1.23 0.00 0.00 174.94 174.25 1rjz s LEU 23 N 1.55 4.12 0.09 2.97 2.96 0.47 -0.73 118.68 130.11 1rjz s LEU 23 Ca 0.01 0.52 0.02 0.00 -0.22 0.00 0.00 54.13 54.47 1rjz s LEU 23 Cb -0.13 -2.57 -0.04 0.00 0.50 0.00 0.00 46.19 43.95 1rjz s LEU 23 CO -0.05 -0.15 0.13 0.20 -1.32 0.00 0.00 176.35 175.17 1rjz s ASN 24 N 1.22 5.80 -0.20 3.68 0.01 0.32 -0.60 114.94 125.17 1rjz s ASN 24 Ca 0.20 0.06 -0.04 0.00 -0.71 0.00 0.00 52.86 52.37 1rjz s ASN 24 Cb -0.15 -1.63 0.07 0.00 0.41 0.00 0.00 41.25 39.95 1rjz s ASN 24 CO 0.09 0.15 0.08 0.00 -1.51 0.00 0.00 177.10 175.91 1rjz s TYR 26 N 2.03 3.19 -0.16 0.00 5.04 0.47 -1.29 117.35 126.64 1rjz s TYR 26 Ca 0.02 -0.00 0.01 0.00 -2.44 0.00 0.00 57.07 54.66 1rjz s TYR 26 Cb -0.16 -2.33 0.01 0.00 0.35 0.00 0.00 41.96 39.82 1rjz s TYR 26 CO -0.13 -0.19 -0.18 0.08 -1.34 0.00 0.00 175.55 173.79 1rjz s VAL 27 N 1.65 2.38 0.26 3.14 1.01 -0.74 -1.32 120.40 126.79 1rjz s VAL 27 Ca 0.07 -0.86 0.02 0.00 0.00 0.00 0.00 61.98 61.21 1rjz s VAL 27 Cb -0.16 -1.99 -0.04 0.00 0.00 0.00 0.00 36.38 34.20 1rjz s VAL 27 CO 0.09 0.53 0.15 0.42 0.00 0.00 0.00 175.10 176.29 1rjz s THR 28 N 0.93 0.21 -1.34 3.92 -4.23 -0.03 -0.96 115.64 114.14 1rjz s THR 28 Ca -0.04 -2.00 0.00 0.00 -1.18 0.00 0.00 61.69 58.47 1rjz s THR 28 Cb -0.15 -2.53 0.00 0.00 1.34 0.00 0.00 72.50 71.16 1rjz s THR 28 CO -0.03 0.00 0.00 0.00 -0.54 0.00 0.00 174.62 174.05 1rjz n GLN 29 N -0.46 -1.03 -4.17 3.99 1.13 -1.13 0.95 117.38 116.66 1rjz n GLN 29 Ca 0.02 0.84 -0.26 0.00 -1.94 0.00 0.00 57.00 55.66 1rjz n GLN 29 Cb 0.65 -5.01 -0.07 0.00 0.11 0.00 0.00 30.24 25.92 1rjz n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 1rjz s PHE 30 N -2.60 2.93 -0.29 1.08 -0.71 -1.21 -3.94 117.98 113.24 1rjz s PHE 30 Ca 0.00 -0.11 -0.19 0.00 -1.04 0.00 0.00 56.93 55.59 1rjz s PHE 30 Cb 0.00 -1.40 0.13 0.00 -1.21 0.00 0.00 43.02 40.55 1rjz s PHE 30 CO 0.00 0.53 0.98 -1.58 -1.34 0.00 0.00 175.22 173.81 1rjz s HIS 31 N -1.82 -0.56 1.10 3.49 2.46 -1.18 -1.70 115.29 117.07 1rjz s HIS 31 Ca 0.29 1.20 -0.14 0.00 0.47 0.00 0.00 55.06 56.88 1rjz s HIS 31 Cb -0.09 0.37 0.18 0.00 -0.13 0.00 0.00 32.58 32.91 1rjz s HIS 31 CO 0.20 -0.28 0.61 -0.35 -2.47 0.00 0.00 174.74 172.46 1rjz n PRO 32 N 3.19 -1.64 0.27 2.88 -0.04 -1.26 -1.85 135.00 136.55 1rjz n PRO 32 Ca -0.16 -0.45 0.16 0.00 -0.04 0.00 0.00 63.50 63.01 1rjz n PRO 32 Cb 0.57 -2.00 0.71 0.00 -0.04 0.00 0.00 33.50 32.74 1rjz n PRO 32 CO 0.00 0.00 0.00 -1.00 -0.04 0.00 0.00 175.50 174.46 1rjz h PRO 33 N -2.24 0.00 -6.58 0.54 0.13 -1.99 -3.45 132.00 118.42 1rjz h PRO 33 Ca -0.54 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.06 1rjz h PRO 33 Cb 1.33 0.00 0.03 0.00 0.13 0.00 0.00 31.00 32.48 1rjz h PRO 33 CO 0.42 0.07 0.70 -1.58 -0.23 0.00 0.00 178.00 177.38 1rjz s HIS 34 N -3.81 3.25 -0.22 1.56 2.46 -1.26 -5.00 115.29 112.27 1rjz s HIS 34 Ca -0.00 1.04 -0.26 0.00 0.47 0.00 0.00 55.06 56.30 1rjz s HIS 34 Cb 0.10 -3.65 0.08 0.00 -0.13 0.00 0.00 32.58 28.98 1rjz s HIS 34 CO 0.55 -2.21 0.75 -1.50 -2.47 0.00 0.00 174.74 169.87 1rjz s ILE 35 N 0.83 0.00 -0.21 0.89 2.07 -1.26 -4.68 121.20 118.83 1rjz s ILE 35 Ca 0.62 0.00 -0.05 0.00 -1.41 0.00 0.00 60.65 59.81 1rjz s ILE 35 Cb -0.36 -1.00 -0.02 0.00 0.13 0.00 0.00 42.46 41.21 1rjz s ILE 35 CO 0.32 0.00 -0.01 -1.61 -1.91 0.00 0.00 174.94 171.73 1rjz s GLU 36 N -0.01 3.51 -0.15 3.50 2.02 -1.05 -5.01 118.70 121.51 1rjz s GLU 36 Ca -0.02 -0.57 0.01 0.00 0.02 0.00 0.00 54.97 54.41 1rjz s GLU 36 Cb -0.04 -3.07 -0.00 0.00 0.10 0.00 0.00 34.13 31.12 1rjz s GLU 36 CO 0.02 -0.11 -0.16 0.42 0.02 0.00 0.00 175.26 175.45 1rjz s ILE 37 N 1.30 2.60 -0.03 -1.63 1.01 -1.26 -1.96 121.20 121.22 1rjz s ILE 37 Ca 0.04 -0.79 0.07 0.00 0.00 0.00 0.00 60.65 59.96 1rjz s ILE 37 Cb -0.15 -2.09 -0.02 0.00 0.01 0.00 0.00 42.46 40.22 1rjz s ILE 37 CO 0.00 0.52 -0.25 -1.10 0.00 0.00 0.00 174.94 174.11 1rjz s GLN 38 N 0.79 2.21 -0.20 2.79 -0.21 0.51 -4.97 119.66 120.58 1rjz s GLN 38 Ca -0.06 -0.88 -0.03 0.00 0.02 0.00 0.00 55.36 54.41 1rjz s GLN 38 Cb -0.15 -2.01 -0.01 0.00 1.00 0.00 0.00 33.01 31.83 1rjz s GLN 38 CO 0.00 0.46 -0.07 -1.64 -2.12 0.00 0.00 175.29 171.93 1rjz s MET 39 N -0.39 3.37 0.10 2.91 -1.94 -1.26 0.27 119.30 122.35 1rjz s MET 39 Ca 0.04 -0.64 0.07 0.00 -1.71 0.00 0.00 55.69 53.45 1rjz s MET 39 Cb -0.11 -2.92 -0.04 0.00 2.01 0.00 0.00 34.83 33.77 1rjz s MET 39 CO 0.01 -0.11 -0.11 -0.51 -0.01 0.00 0.00 175.02 174.29 1rjz s LEU 40 N 1.23 3.01 -0.25 -0.03 1.43 -0.66 -0.37 118.68 123.04 1rjz s LEU 40 Ca 0.03 -0.39 0.02 0.00 -1.03 0.00 0.00 54.13 52.76 1rjz s LEU 40 Cb -0.14 -1.80 0.05 0.00 0.03 0.00 0.00 46.19 44.33 1rjz s LEU 40 CO -0.02 0.18 -0.12 -0.75 0.23 0.00 0.00 176.35 175.88 1rjz s LYS 41 N -2.15 2.28 -1.86 1.70 2.20 -0.77 -1.88 119.74 119.26 1rjz s LYS 41 Ca 0.21 -1.23 0.00 0.00 -0.36 0.00 0.00 55.97 54.58 1rjz s LYS 41 Cb -0.11 -2.81 0.00 0.00 -1.51 0.00 0.00 37.83 33.40 1rjz s LYS 41 CO 0.13 -0.52 0.00 0.09 -0.36 0.00 0.00 175.35 174.69 1rjz n ASN 42 N 4.48 -5.82 0.00 1.43 3.02 0.95 -2.29 115.26 117.04 1rjz n ASN 42 Ca -0.15 0.09 0.00 0.00 -0.03 0.00 0.00 54.58 54.49 1rjz n ASN 42 Cb 0.43 -4.90 0.00 0.00 -0.61 0.00 0.00 39.78 34.71 1rjz n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1rjz n GLY 43 N -0.89 3.04 3.67 7.41 0.00 -1.26 -5.04 105.19 112.12 1rjz n GLY 43 Ca -0.24 -0.64 -0.42 0.00 0.00 0.00 0.00 46.02 44.72 1rjz n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1rjz s LYS 44 N 0.00 4.33 0.21 1.61 2.20 -0.97 -4.90 119.74 122.22 1rjz s LYS 44 Ca 0.00 1.27 -0.29 0.00 -0.36 0.00 0.00 55.97 56.58 1rjz s LYS 44 Cb 0.00 -3.58 -0.16 0.00 -1.51 0.00 0.00 37.83 32.57 1rjz s LYS 44 CO 0.00 -0.42 0.76 1.17 -0.36 0.00 0.00 175.35 176.50 1rjz n LYS 45 N 5.48 0.48 -3.04 4.03 4.81 -1.26 -1.84 118.16 126.81 1rjz n LYS 45 Ca 0.08 0.17 -0.32 0.00 -0.87 0.00 0.00 58.31 57.37 1rjz n LYS 45 Cb 0.48 -1.35 -0.05 0.00 0.02 0.00 0.00 35.03 34.12 1rjz n LYS 45 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 1rjz s ILE 46 N -0.86 4.70 0.00 3.15 1.01 0.50 -4.79 121.20 124.90 1rjz s ILE 46 Ca 0.65 0.88 0.00 0.00 0.00 0.00 0.00 60.65 62.19 1rjz s ILE 46 Cb -0.89 -3.64 0.00 0.00 0.01 0.00 0.00 42.46 37.94 1rjz s ILE 46 CO 0.57 -0.28 0.00 -2.65 0.00 0.00 0.00 174.94 172.57 1rjz n PRO 47 N -0.63 0.00 -2.50 2.79 -0.02 -1.26 -4.70 135.00 128.67 1rjz n PRO 47 Ca 0.03 0.23 -0.40 0.00 -2.02 0.00 0.00 63.50 61.34 1rjz n PRO 47 Cb 0.53 -0.72 -0.02 0.00 -0.02 0.00 0.00 33.50 33.27 1rjz n PRO 47 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1rjz s LYS 48 N -0.48 3.57 -0.26 -0.52 2.20 -1.26 -4.93 119.74 118.06 1rjz s LYS 48 Ca 0.00 -1.30 -0.04 0.00 -0.36 0.00 0.00 55.97 54.27 1rjz s LYS 48 Cb 0.00 -5.38 0.01 0.00 -1.51 0.00 0.00 37.83 30.95 1rjz s LYS 48 CO 0.00 -2.40 0.00 0.08 -0.36 0.00 0.00 175.35 172.67 1rjz s VAL 49 N 5.45 3.39 0.10 4.02 1.01 -1.26 -4.54 120.40 128.56 1rjz s VAL 49 Ca 0.51 -0.83 -0.11 0.00 0.00 0.00 0.00 61.98 61.56 1rjz s VAL 49 Cb 0.01 -2.71 -0.06 0.00 0.00 0.00 0.00 36.38 33.61 1rjz s VAL 49 CO -0.03 0.17 0.45 -0.70 0.00 0.00 0.00 175.10 174.99 1rjz s GLU 50 N 1.41 3.83 -0.08 2.72 2.12 -0.22 -4.93 118.70 123.56 1rjz s GLU 50 Ca 0.02 0.27 0.04 0.00 0.36 0.00 0.00 54.97 55.65 1rjz s GLU 50 Cb -0.17 -2.98 -0.01 0.00 0.26 0.00 0.00 34.13 31.23 1rjz s GLU 50 CO -0.01 0.53 -0.19 -1.64 -0.54 0.00 0.00 175.26 173.41 1rjz s MET 51 N -1.93 2.79 0.77 4.30 -1.94 -1.26 -1.09 119.30 120.94 1rjz s MET 51 Ca 0.34 -0.79 -0.11 0.00 -1.71 0.00 0.00 55.69 53.42 1rjz s MET 51 Cb -0.14 -2.35 0.05 0.00 2.01 0.00 0.00 34.83 34.40 1rjz s MET 51 CO 0.18 0.39 1.08 -1.54 -0.01 0.00 0.00 175.02 175.12 1rjz s SER 52 N -0.14 4.70 1.03 3.03 1.04 0.51 -5.00 113.70 118.87 1rjz s SER 52 Ca -0.03 1.47 -0.12 0.00 0.48 0.00 0.00 55.95 57.75 1rjz s SER 52 Cb -0.14 -2.25 0.21 0.00 0.10 0.00 0.00 66.02 63.94 1rjz s SER 52 CO 0.04 -1.86 1.08 -1.81 0.98 0.00 0.00 173.24 171.67 1rjz s ASP 53 N -3.78 2.29 -0.02 7.02 1.01 -1.26 -4.65 116.67 117.29 1rjz s ASP 53 Ca 0.60 1.31 -0.04 0.00 0.71 0.00 0.00 52.55 55.13 1rjz s ASP 53 Cb -0.15 -2.00 -0.04 0.00 1.01 0.00 0.00 42.92 41.74 1rjz s ASP 53 CO 0.55 -3.35 0.19 -0.32 0.21 0.00 0.00 175.17 172.45 1rjz s MET 54 N -4.84 3.46 0.12 8.23 1.75 -1.26 -4.64 119.30 122.12 1rjz s MET 54 Ca 0.66 -0.27 -0.02 0.00 -1.25 0.00 0.00 55.69 54.81 1rjz s MET 54 Cb -0.20 -3.10 -0.04 0.00 2.84 0.00 0.00 34.83 34.33 1rjz s MET 54 CO 0.59 0.68 0.08 -1.12 -0.65 0.00 0.00 175.02 174.60 1rjz s SER 55 N -1.81 0.29 -0.01 1.11 0.01 -1.00 -5.00 113.70 107.28 1rjz s SER 55 Ca 0.26 -1.13 0.04 0.00 1.31 0.00 0.00 55.95 56.43 1rjz s SER 55 Cb -0.13 0.30 -0.01 0.00 0.21 0.00 0.00 66.02 66.40 1rjz s SER 55 CO 0.17 -0.74 -0.13 0.72 0.41 0.00 0.00 173.24 173.67 1rjz s PHE 56 N -4.02 1.21 0.99 2.43 -0.12 -1.26 -0.22 117.98 116.99 1rjz s PHE 56 Ca 0.21 -0.24 -0.15 0.00 -0.05 0.00 0.00 56.93 56.69 1rjz s PHE 56 Cb 0.07 -0.79 0.19 0.00 -0.63 0.00 0.00 43.02 41.86 1rjz s PHE 56 CO -0.00 -0.04 1.20 -1.12 -0.05 0.00 0.00 175.22 175.21 1rjz s SER 57 N -0.25 2.85 0.64 1.98 0.01 0.02 -4.90 113.70 114.05 1rjz s SER 57 Ca 0.04 0.63 0.41 0.00 1.31 0.00 0.00 55.95 58.34 1rjz s SER 57 Cb -0.06 -0.93 2.20 0.00 0.21 0.00 0.00 66.02 67.44 1rjz s SER 57 CO -0.00 -2.93 2.30 0.11 0.41 0.00 0.00 173.24 173.13 1rjz h LYS 58 N -1.77 0.00 -0.83 12.44 1.57 -2.01 -0.67 116.57 125.30 1rjz h LYS 58 Ca -0.47 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.31 1rjz h LYS 58 Cb 1.29 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.60 1rjz h LYS 58 CO 0.47 0.01 0.00 -0.40 -0.57 0.00 0.00 179.45 178.96 1rjz n ASP 59 N -3.18 3.02 0.00 0.86 5.75 -1.26 -4.89 116.55 116.85 1rjz n ASP 59 Ca -0.02 -2.40 0.00 0.00 -0.01 0.00 0.00 54.79 52.36 1rjz n ASP 59 Cb 0.11 -0.58 0.00 0.00 -1.03 0.00 0.00 41.12 39.62 1rjz n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1rjz n TRP 60 N 0.26 0.00 -1.20 2.11 5.03 -0.26 -4.98 117.44 118.40 1rjz n TRP 60 Ca 0.12 0.00 -0.33 0.00 3.03 0.00 0.00 57.50 60.32 1rjz n TRP 60 Cb 0.66 -0.07 0.11 0.00 -1.03 0.00 0.00 31.31 30.98 1rjz n TRP 60 CO 0.00 0.00 0.00 -1.54 -0.03 0.00 0.00 177.69 176.12 1rjz s SER 61 N -0.41 3.84 0.21 -0.99 1.04 -1.26 -4.62 113.70 111.51 1rjz s SER 61 Ca 0.00 2.26 0.05 0.00 0.48 0.00 0.00 55.95 58.74 1rjz s SER 61 Cb 0.00 -2.58 -0.03 0.00 0.10 0.00 0.00 66.02 63.51 1rjz s SER 61 CO 0.00 -2.49 0.27 -0.36 0.98 0.00 0.00 173.24 171.64 1rjz s PHE 62 N -2.26 3.34 0.00 5.02 0.40 -0.69 -0.80 117.98 123.00 1rjz s PHE 62 Ca 0.71 -0.00 -0.11 0.00 -0.60 0.00 0.00 56.93 56.93 1rjz s PHE 62 Cb -0.26 -1.55 0.01 0.00 0.51 0.00 0.00 43.02 41.73 1rjz s PHE 62 CO 0.50 0.49 0.22 1.52 0.70 0.00 0.00 175.22 178.64 1rjz s TYR 63 N -1.92 -0.04 0.01 0.36 -0.85 0.70 -2.83 117.35 112.77 1rjz s TYR 63 Ca 0.33 -0.00 -0.18 0.00 -0.52 0.00 0.00 57.07 56.71 1rjz s TYR 63 Cb -0.09 0.01 0.03 0.00 0.38 0.00 0.00 41.96 42.29 1rjz s TYR 63 CO 0.27 -0.36 0.39 -1.50 -1.52 0.00 0.00 175.55 172.83 1rjz s ILE 64 N -1.59 0.05 -0.21 -3.49 2.07 -0.14 -2.38 121.20 115.53 1rjz s ILE 64 Ca -0.13 -0.45 0.01 0.00 -1.41 0.00 0.00 60.65 58.67 1rjz s ILE 64 Cb -0.05 -0.84 0.03 0.00 0.13 0.00 0.00 42.46 41.72 1rjz s ILE 64 CO 0.02 -0.25 -0.15 -0.22 -1.91 0.00 0.00 174.94 172.42 1rjz s LEU 65 N -1.70 2.57 -0.13 8.50 2.96 -1.26 -1.79 118.68 127.83 1rjz s LEU 65 Ca -0.09 -0.80 -0.04 0.00 -0.22 0.00 0.00 54.13 52.99 1rjz s LEU 65 Cb -0.02 -1.54 -0.03 0.00 0.50 0.00 0.00 46.19 45.10 1rjz s LEU 65 CO 0.01 -0.05 0.00 0.00 -1.32 0.00 0.00 176.35 174.99 1rjz s ALA 66 N 1.27 3.23 0.14 5.97 0.00 -0.41 -0.36 121.76 131.59 1rjz s ALA 66 Ca 0.02 -0.79 -0.03 0.00 0.00 0.00 0.00 51.96 51.16 1rjz s ALA 66 Cb -0.15 -1.61 -0.03 0.00 0.00 0.00 0.00 23.12 21.32 1rjz s ALA 66 CO -0.10 0.37 0.10 -3.38 0.00 0.00 0.00 175.76 172.76 1rjz s HIS 67 N -0.18 0.76 0.16 0.00 -3.43 -0.25 0.30 115.29 112.66 1rjz s HIS 67 Ca 0.05 -1.14 -0.13 0.00 -0.80 0.00 0.00 55.06 53.04 1rjz s HIS 67 Cb -0.12 -0.39 0.01 0.00 -1.43 0.00 0.00 32.58 30.65 1rjz s HIS 67 CO 0.02 -0.56 0.38 -0.08 -2.00 0.00 0.00 174.74 172.50 1rjz s THR 68 N -4.03 0.06 0.20 -5.38 -1.32 0.23 -1.06 115.64 104.34 1rjz s THR 68 Ca 0.23 -0.99 -0.12 0.00 -1.21 0.00 0.00 61.69 59.59 1rjz s THR 68 Cb 0.07 -1.57 -0.07 0.00 -1.51 0.00 0.00 72.50 69.42 1rjz s THR 68 CO 0.01 -0.27 0.57 -1.61 -2.21 0.00 0.00 174.62 171.11 1rjz s GLU 69 N -3.89 3.91 -0.16 7.08 2.02 -1.26 -0.40 118.70 126.00 1rjz s GLU 69 Ca 0.10 0.42 -0.31 0.00 0.02 0.00 0.00 54.97 55.20 1rjz s GLU 69 Cb 0.02 -2.76 0.14 0.00 0.10 0.00 0.00 34.13 31.62 1rjz s GLU 69 CO -0.04 0.38 1.08 -0.59 0.02 0.00 0.00 175.26 176.10 1rjz s PHE 70 N -1.67 -0.26 -0.38 1.61 -0.71 -1.10 -4.83 117.98 110.64 1rjz s PHE 70 Ca 0.44 0.35 0.03 0.00 -1.04 0.00 0.00 56.93 56.71 1rjz s PHE 70 Cb -0.13 0.49 0.11 0.00 -1.21 0.00 0.00 43.02 42.27 1rjz s PHE 70 CO 0.20 -0.30 0.11 0.99 -1.34 0.00 0.00 175.22 174.87 1rjz s THR 71 N -1.73 2.16 0.57 -4.49 2.01 -1.26 -0.91 115.64 111.98 1rjz s THR 71 Ca 0.03 -2.46 -0.20 0.00 0.31 0.00 0.00 61.69 59.37 1rjz s THR 71 Cb -0.01 -2.58 -0.05 0.00 0.01 0.00 0.00 72.50 69.87 1rjz s THR 71 CO -0.03 -0.66 1.10 -0.81 -0.69 0.00 0.00 174.62 173.53 1rjz n PRO 72 N 4.04 1.19 -3.45 4.92 -0.04 -1.26 -4.75 135.00 135.66 1rjz n PRO 72 Ca 0.04 0.45 -0.16 0.00 -0.04 0.00 0.00 63.50 63.79 1rjz n PRO 72 Cb 0.40 -2.29 -0.04 0.00 -0.04 0.00 0.00 33.50 31.53 1rjz n PRO 72 CO 0.00 0.00 0.00 0.25 -0.04 0.00 0.00 175.50 175.71 1rjz n THR 73 N -1.38 0.00 0.09 0.52 -2.24 -1.26 -1.83 114.28 108.17 1rjz n THR 73 Ca 0.12 -1.40 -0.06 0.00 -2.27 0.00 0.00 64.05 60.45 1rjz n THR 73 Cb 0.45 0.44 0.07 0.00 -2.10 0.00 0.00 70.33 69.20 1rjz n THR 73 CO 0.00 0.00 0.00 -0.08 -0.57 0.00 0.00 175.07 174.42 1rjz h GLU 74 N 0.00 0.21 -0.00 -0.78 4.57 -1.96 -3.36 114.58 113.25 1rjz h GLU 74 Ca -0.20 -0.17 0.00 0.00 -1.18 0.00 0.00 59.36 57.80 1rjz h GLU 74 Cb 0.72 0.04 0.00 0.00 -0.16 0.00 0.00 28.75 29.35 1rjz h GLU 74 CO 0.33 0.83 -0.03 0.25 -1.18 0.00 0.00 179.01 179.20 1rjz n THR 75 N -3.79 0.00 -2.24 0.32 -2.24 -1.26 -5.02 114.28 100.05 1rjz n THR 75 Ca -0.03 -0.48 -0.40 0.00 -2.27 0.00 0.00 64.05 60.87 1rjz n THR 75 Cb 0.69 1.05 -0.03 0.00 -2.10 0.00 0.00 70.33 69.94 1rjz n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1rjz s ASP 76 N -0.53 6.83 -0.07 3.42 1.01 -1.26 -5.02 116.67 121.05 1rjz s ASP 76 Ca 0.03 2.51 0.02 0.00 0.71 0.00 0.00 52.55 55.82 1rjz s ASP 76 Cb 0.03 -2.64 -0.02 0.00 1.01 0.00 0.00 42.92 41.29 1rjz s ASP 76 CO 0.06 -0.48 -0.12 -0.89 0.21 0.00 0.00 175.17 173.96 1rjz s THR 77 N -1.20 3.25 0.16 -1.27 2.01 -1.26 -4.79 115.64 112.53 1rjz s THR 77 Ca 0.50 -0.64 0.06 0.00 0.31 0.00 0.00 61.69 61.91 1rjz s THR 77 Cb -0.36 -2.31 -0.04 0.00 0.01 0.00 0.00 72.50 69.80 1rjz s THR 77 CO 0.47 0.58 -0.12 -0.31 -0.69 0.00 0.00 174.62 174.54 1rjz s TYR 78 N -0.49 1.39 0.20 4.92 1.51 -1.26 -0.03 117.35 123.59 1rjz s TYR 78 Ca 0.07 -0.67 -0.23 0.00 -1.01 0.00 0.00 57.07 55.22 1rjz s TYR 78 Cb -0.12 -0.69 0.05 0.00 -0.11 0.00 0.00 41.96 41.09 1rjz s TYR 78 CO 0.02 0.16 0.75 0.00 -1.11 0.00 0.00 175.55 175.37 1rjz s ALA 79 N -3.00 -1.46 -0.06 3.71 0.00 -0.79 -1.21 121.76 118.96 1rjz s ALA 79 Ca 0.16 0.10 0.05 0.00 0.00 0.00 0.00 51.96 52.27 1rjz s ALA 79 Cb 0.00 0.78 -0.01 0.00 0.00 0.00 0.00 23.12 23.89 1rjz s ALA 79 CO 0.03 -0.94 -0.21 0.00 0.00 0.00 0.00 175.76 174.63 1rjz s ARG 81 N -0.00 3.08 -0.04 0.00 3.52 0.14 -0.48 118.95 125.16 1rjz s ARG 81 Ca -0.05 -0.71 0.01 0.00 -0.13 0.00 0.00 55.73 54.85 1rjz s ARG 81 Cb -0.13 -2.52 0.02 0.00 -1.56 0.00 0.00 34.95 30.76 1rjz s ARG 81 CO 0.03 0.34 -0.06 0.08 -0.81 0.00 0.00 175.30 174.88 1rjz s VAL 82 N 0.02 0.62 -0.16 7.11 1.01 0.13 -0.36 120.40 128.77 1rjz s VAL 82 Ca -0.05 -0.20 0.02 0.00 0.00 0.00 0.00 61.98 61.75 1rjz s VAL 82 Cb -0.14 -0.61 0.01 0.00 0.00 0.00 0.00 36.38 35.64 1rjz s VAL 82 CO 0.04 0.23 -0.20 -0.75 0.00 0.00 0.00 175.10 174.43 1rjz s LYS 83 N 0.70 3.05 -0.05 2.72 2.20 -0.83 0.17 119.74 127.70 1rjz s LYS 83 Ca -0.10 -0.83 -0.04 0.00 -0.36 0.00 0.00 55.97 54.64 1rjz s LYS 83 Cb -0.13 -2.52 0.02 0.00 -1.51 0.00 0.00 37.83 33.68 1rjz s LYS 83 CO 0.01 -0.08 0.13 -1.58 -0.36 0.00 0.00 175.35 173.47 1rjz s HIS 84 N 1.00 -0.15 0.53 4.03 2.46 -1.26 -2.51 115.29 119.38 1rjz s HIS 84 Ca -0.02 0.38 0.41 0.00 0.47 0.00 0.00 55.06 56.29 1rjz s HIS 84 Cb -0.15 0.03 1.41 0.00 -0.13 0.00 0.00 32.58 33.74 1rjz s HIS 84 CO -0.05 -0.09 1.38 -0.25 -2.47 0.00 0.00 174.74 173.26 1rjz n ASP 85 N 3.21 0.00 0.20 9.88 8.00 -1.26 0.82 116.55 137.40 1rjz n ASP 85 Ca -0.15 0.86 0.07 0.00 0.71 0.00 0.00 54.79 56.28 1rjz n ASP 85 Cb 0.58 -0.40 0.39 0.00 -0.02 0.00 0.00 41.12 41.67 1rjz n ASP 85 CO 0.00 0.00 0.00 0.77 -0.39 0.00 0.00 177.20 177.58 1rjz h SER 86 N 0.00 0.00 -3.56 -2.24 4.64 -1.87 -3.44 113.55 107.08 1rjz h SER 86 Ca 0.77 0.00 -0.67 0.00 -0.47 0.00 0.00 61.79 61.41 1rjz h SER 86 Cb 3.31 0.00 -0.17 0.00 -0.31 0.00 0.00 62.40 65.24 1rjz h SER 86 CO -0.01 0.33 -0.69 -0.04 -0.87 0.00 0.00 176.83 175.55 1rjz s MET 87 N -3.71 2.62 0.30 4.77 -1.94 0.24 -4.90 119.30 116.69 1rjz s MET 87 Ca -0.00 -0.68 -0.00 0.00 -1.71 0.00 0.00 55.69 53.30 1rjz s MET 87 Cb 0.11 -2.55 0.47 0.00 2.01 0.00 0.00 34.83 34.88 1rjz s MET 87 CO 0.67 0.61 1.89 0.00 -0.01 0.00 0.00 175.02 178.19 1rjz h ALA 88 N 4.57 1.33 -2.27 3.03 0.00 -1.85 -3.43 119.26 120.64 1rjz h ALA 88 Ca -0.49 -0.14 -0.36 0.00 0.00 0.00 0.00 54.91 53.93 1rjz h ALA 88 Cb 1.17 -0.24 -0.14 0.00 0.00 0.00 0.00 17.79 18.58 1rjz h ALA 88 CO 0.54 0.51 -0.63 -1.21 0.00 0.00 0.00 179.25 178.46 1rjz s GLU 89 N -5.43 1.36 -0.02 0.00 0.41 -1.26 -5.09 118.70 108.68 1rjz s GLU 89 Ca -0.10 -1.72 -0.30 0.00 -0.41 0.00 0.00 54.97 52.44 1rjz s GLU 89 Cb 0.16 -0.39 -0.05 0.00 -1.78 0.00 0.00 34.13 32.08 1rjz s GLU 89 CO 0.79 -0.22 1.34 -2.14 -0.49 0.00 0.00 175.26 174.54 1rjz s PRO 90 N -3.97 4.30 -0.04 0.39 0.02 -1.26 -4.78 135.00 129.67 1rjz s PRO 90 Ca 0.33 1.87 -0.26 0.00 0.02 0.00 0.00 61.00 62.96 1rjz s PRO 90 Cb 0.07 -3.57 -0.03 0.00 0.02 0.00 0.00 34.50 30.99 1rjz s PRO 90 CO 0.11 -0.54 0.83 0.21 -0.33 0.00 0.00 177.00 177.29 1rjz s LYS 91 N 2.35 4.48 -0.10 5.54 2.47 0.13 -4.82 119.74 129.79 1rjz s LYS 91 Ca 0.61 1.13 0.02 0.00 -1.56 0.00 0.00 55.97 56.17 1rjz s LYS 91 Cb -0.29 -3.46 -0.02 0.00 -1.46 0.00 0.00 37.83 32.60 1rjz s LYS 91 CO 0.25 -0.01 -0.15 0.99 0.16 0.00 0.00 175.35 176.59 1rjz s THR 92 N 0.98 2.95 -0.12 3.43 2.01 -1.26 0.21 115.64 123.84 1rjz s THR 92 Ca 0.44 -0.72 0.01 0.00 0.31 0.00 0.00 61.69 61.73 1rjz s THR 92 Cb -0.19 -2.20 0.02 0.00 0.01 0.00 0.00 72.50 70.14 1rjz s THR 92 CO 0.22 0.55 -0.14 -0.69 -0.69 0.00 0.00 174.62 173.87 1rjz s VAL 93 N -0.04 1.48 0.27 3.82 1.01 0.36 -4.94 120.40 122.36 1rjz s VAL 93 Ca -0.03 -0.61 -0.15 0.00 0.00 0.00 0.00 61.98 61.19 1rjz s VAL 93 Cb -0.14 -1.37 -0.08 0.00 0.00 0.00 0.00 36.38 34.79 1rjz s VAL 93 CO 0.04 0.44 0.68 -0.31 0.00 0.00 0.00 175.10 175.95 1rjz s TYR 94 N 1.16 3.44 0.02 5.22 2.02 -1.26 -0.41 117.35 127.54 1rjz s TYR 94 Ca -0.03 1.16 -0.30 0.00 -0.37 0.00 0.00 57.07 57.53 1rjz s TYR 94 Cb -0.14 -2.48 -0.05 0.00 -0.40 0.00 0.00 41.96 38.90 1rjz s TYR 94 CO -0.04 0.20 1.17 -0.46 -1.57 0.00 0.00 175.55 174.84 1rjz s TRP 95 N -1.83 3.40 -0.28 2.71 -0.00 -0.35 -4.85 118.94 117.74 1rjz s TRP 95 Ca 0.50 1.34 0.02 0.00 -0.00 0.00 0.00 56.10 57.95 1rjz s TRP 95 Cb -0.12 -3.37 0.06 0.00 -0.00 0.00 0.00 33.47 30.04 1rjz s TRP 95 CO 0.19 -1.09 -0.07 0.34 -0.00 0.00 0.00 176.95 176.31 1rjz s ASP 96 N 1.17 4.58 0.64 5.86 -1.08 -1.26 -4.80 116.67 121.77 1rjz s ASP 96 Ca 0.57 -1.45 0.43 0.00 -0.52 0.00 0.00 52.55 51.58 1rjz s ASP 96 Cb -0.27 -1.59 2.29 0.00 -1.46 0.00 0.00 42.92 41.89 1rjz s ASP 96 CO 0.27 -0.23 2.30 0.08 0.52 0.00 0.00 175.17 178.12 1rjz h ARG 97 N 7.80 0.00 -0.75 4.34 0.11 -1.94 -0.77 114.38 123.17 1rjz h ARG 97 Ca -0.18 0.00 -0.03 0.00 0.10 0.00 0.00 59.98 59.87 1rjz h ARG 97 Cb 1.04 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 32.10 1rjz h ARG 97 CO 0.48 0.00 0.04 -0.25 0.10 0.00 0.00 179.97 180.34 1rjz n ASP 98 N -3.02 4.04 0.00 0.08 8.00 -1.26 -4.88 116.55 119.51 1rjz n ASP 98 Ca -0.03 -2.65 0.00 0.00 0.71 0.00 0.00 54.79 52.83 1rjz n ASP 98 Cb 0.08 -0.63 0.00 0.00 -0.02 0.00 0.00 41.12 40.55 1rjz n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04