#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 0.05 -0.12 2.02 -1.09 -1.26 -5.17 121.20 115.63 1rjz s ILE 1 Ca 0.00 -0.42 -0.05 0.00 -2.23 0.00 0.00 60.65 57.96 1rjz s ILE 1 Cb 0.00 -0.76 0.06 0.00 -1.58 0.00 0.00 42.46 40.18 1rjz s ILE 1 CO 0.00 -0.23 0.25 -1.10 -1.23 0.00 0.00 174.94 172.64 1rjz s GLN 2 N -1.59 0.16 -0.23 2.79 -0.21 -1.26 -4.36 119.66 114.96 1rjz s GLN 2 Ca -0.11 0.67 -0.06 0.00 0.02 0.00 0.00 55.36 55.88 1rjz s GLN 2 Cb -0.03 -0.07 -0.03 0.00 1.00 0.00 0.00 33.01 33.88 1rjz s GLN 2 CO 0.03 -0.25 0.04 0.15 -2.12 0.00 0.00 175.29 173.15 1rjz s LYS 3 N 2.04 3.63 -0.11 2.91 1.02 -0.43 -4.93 119.74 123.87 1rjz s LYS 3 Ca -0.02 -0.50 -0.29 0.00 0.02 0.00 0.00 55.97 55.18 1rjz s LYS 3 Cb -0.11 -3.22 -0.05 0.00 -0.52 0.00 0.00 37.83 33.93 1rjz s LYS 3 CO -0.08 -0.11 1.72 0.99 -0.92 0.00 0.00 175.35 176.94 1rjz s THR 4 N 1.37 3.52 0.41 2.17 2.01 -1.25 -2.87 115.64 120.99 1rjz s THR 4 Ca 0.05 0.61 -0.26 0.00 0.31 0.00 0.00 61.69 62.40 1rjz s THR 4 Cb -0.15 -3.45 -0.10 0.00 0.01 0.00 0.00 72.50 68.81 1rjz s THR 4 CO 0.02 -0.12 1.23 -0.81 -0.69 0.00 0.00 174.62 174.25 1rjz n PRO 5 N 7.45 1.86 -4.05 4.92 -0.04 -1.25 -4.67 135.00 139.22 1rjz n PRO 5 Ca 0.19 0.66 -0.35 0.00 -0.04 0.00 0.00 63.50 63.96 1rjz n PRO 5 Cb 0.43 -2.32 -0.09 0.00 -0.04 0.00 0.00 33.50 31.48 1rjz n PRO 5 CO 0.00 0.00 0.00 -0.65 -0.04 0.00 0.00 175.50 174.81 1rjz s GLN 6 N -2.14 3.64 -0.12 0.54 -1.52 0.67 -4.91 119.66 115.82 1rjz s GLN 6 Ca 0.61 -0.30 0.02 0.00 -1.95 0.00 0.00 55.36 53.73 1rjz s GLN 6 Cb -0.52 -3.12 0.01 0.00 -0.22 0.00 0.00 33.01 29.16 1rjz s GLN 6 CO 0.58 0.49 -0.18 0.42 -0.25 0.00 0.00 175.29 176.35 1rjz s ILE 7 N -0.24 1.75 0.04 1.08 1.01 -1.26 -1.68 121.20 121.91 1rjz s ILE 7 Ca 0.08 -0.80 0.05 0.00 0.00 0.00 0.00 60.65 59.99 1rjz s ILE 7 Cb -0.12 -1.57 -0.03 0.00 0.01 0.00 0.00 42.46 40.75 1rjz s ILE 7 CO 0.01 0.49 -0.12 -1.10 0.00 0.00 0.00 174.94 174.23 1rjz s GLN 8 N 0.86 2.29 -0.14 2.79 -0.21 0.12 -4.95 119.66 120.42 1rjz s GLN 8 Ca -0.08 -0.88 -0.01 0.00 0.02 0.00 0.00 55.36 54.41 1rjz s GLN 8 Cb -0.15 -2.35 0.04 0.00 1.00 0.00 0.00 33.01 31.55 1rjz s GLN 8 CO -0.01 0.56 -0.03 0.08 -2.12 0.00 0.00 175.29 173.77 1rjz s VAL 9 N -1.01 0.86 0.16 1.09 1.01 -1.26 -0.56 120.40 120.68 1rjz s VAL 9 Ca 0.17 -0.40 -0.20 0.00 0.00 0.00 0.00 61.98 61.55 1rjz s VAL 9 Cb -0.11 -1.05 0.05 0.00 0.00 0.00 0.00 36.38 35.28 1rjz s VAL 9 CO 0.08 0.16 0.54 -0.72 0.00 0.00 0.00 175.10 175.15 1rjz s TYR 10 N 1.75 -0.39 0.36 5.22 -0.85 -0.73 -4.48 117.35 118.22 1rjz s TYR 10 Ca 0.02 0.13 -0.06 0.00 -0.52 0.00 0.00 57.07 56.64 1rjz s TYR 10 Cb -0.14 0.46 -0.05 0.00 0.38 0.00 0.00 41.96 42.60 1rjz s TYR 10 CO -0.07 -0.82 0.65 -1.54 -1.52 0.00 0.00 175.55 172.25 1rjz s SER 11 N -2.78 6.42 0.37 -0.18 1.04 -1.26 0.17 113.70 117.47 1rjz s SER 11 Ca 0.03 0.84 0.18 0.00 0.48 0.00 0.00 55.95 57.47 1rjz s SER 11 Cb -0.00 -2.20 0.65 0.00 0.10 0.00 0.00 66.02 64.57 1rjz s SER 11 CO -0.11 -0.33 1.73 -0.09 0.98 0.00 0.00 173.24 175.42 1rjz h ARG 12 N 1.22 0.00 -5.07 4.02 2.43 -0.32 -3.45 114.38 113.21 1rjz h ARG 12 Ca -0.48 0.00 -0.33 0.00 -0.81 0.00 0.00 59.98 58.36 1rjz h ARG 12 Cb 1.19 0.00 -0.16 0.00 -0.42 0.00 0.00 29.97 30.58 1rjz h ARG 12 CO 0.64 0.40 -0.73 -1.01 -1.51 0.00 0.00 179.97 177.76 1rjz s HIS 13 N -3.63 1.20 0.07 2.20 3.76 -1.26 -5.03 115.29 112.59 1rjz s HIS 13 Ca -0.00 -0.69 -0.35 0.00 -0.15 0.00 0.00 55.06 53.87 1rjz s HIS 13 Cb 0.11 -0.63 -0.14 0.00 1.11 0.00 0.00 32.58 33.03 1rjz s HIS 13 CO 0.69 0.05 1.63 -2.30 -0.85 0.00 0.00 174.74 173.96 1rjz n PRO 14 N 0.21 1.97 -1.67 8.40 -0.02 -1.26 -4.85 135.00 137.77 1rjz n PRO 14 Ca -0.13 0.71 -0.45 0.00 -2.02 0.00 0.00 63.50 61.62 1rjz n PRO 14 Cb 0.59 -2.48 -0.02 0.00 -0.02 0.00 0.00 33.50 31.57 1rjz n PRO 14 CO 0.00 0.00 0.00 -0.35 1.98 0.00 0.00 175.50 177.13 1rjz n PRO 15 N 4.17 2.02 -3.60 0.52 -0.04 -1.26 -4.98 135.00 131.83 1rjz n PRO 15 Ca 0.19 0.72 -0.14 0.00 -0.04 0.00 0.00 63.50 64.23 1rjz n PRO 15 Cb 0.27 -2.36 -0.12 0.00 -0.04 0.00 0.00 33.50 31.25 1rjz n PRO 15 CO 0.00 0.00 0.00 -2.00 -0.04 0.00 0.00 175.50 173.46 1rjz s GLU 16 N -0.61 0.19 -0.02 0.54 2.12 -1.26 -5.13 118.70 114.53 1rjz s GLU 16 Ca 0.66 0.65 -0.36 0.00 0.36 0.00 0.00 54.97 56.29 1rjz s GLU 16 Cb -0.64 -0.26 -0.14 0.00 0.26 0.00 0.00 34.13 33.34 1rjz s GLU 16 CO 0.51 -0.39 1.65 0.09 -0.54 0.00 0.00 175.26 176.59 1rjz n ASN 17 N 5.35 2.74 0.00 -1.70 3.02 -1.26 -2.17 115.26 121.24 1rjz n ASN 17 Ca -0.06 1.06 0.00 0.00 -0.03 0.00 0.00 54.58 55.55 1rjz n ASN 17 Cb 0.50 -1.30 0.00 0.00 -0.61 0.00 0.00 39.78 38.37 1rjz n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1rjz n GLY 18 N 3.68 0.77 3.23 7.41 0.00 -0.81 -5.01 105.19 114.46 1rjz n GLY 18 Ca 0.21 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.91 1rjz n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1rjz s LYS 19 N -0.40 3.11 0.39 1.61 1.02 -0.92 -5.02 119.74 119.53 1rjz s LYS 19 Ca 0.00 -0.83 -0.24 0.00 0.02 0.00 0.00 55.97 54.92 1rjz s LYS 19 Cb 0.00 -2.42 -0.13 0.00 -0.52 0.00 0.00 37.83 34.76 1rjz s LYS 19 CO 0.00 0.11 0.66 -2.30 -0.92 0.00 0.00 175.35 172.89 1rjz n PRO 20 N 3.75 0.71 -0.46 -1.68 -0.02 -1.26 -4.38 135.00 131.66 1rjz n PRO 20 Ca -0.19 0.26 0.00 0.00 -2.02 0.00 0.00 63.50 61.55 1rjz n PRO 20 Cb 0.52 -1.57 0.00 0.00 -0.02 0.00 0.00 33.50 32.43 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 1.23 0.00 -3.63 2.55 2.85 0.43 -4.96 115.26 113.74 1rjz n ASN 21 Ca 0.12 -0.34 -0.17 0.00 -0.11 0.00 0.00 54.58 54.08 1rjz n ASN 21 Cb 0.37 0.00 -0.15 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 -2.40 -0.29 -0.13 -1.44 1.01 -1.26 -2.71 121.20 113.98 1rjz s ILE 22 Ca 0.00 0.24 -0.18 0.00 0.00 0.00 0.00 60.65 60.71 1rjz s ILE 22 Cb 0.00 -0.40 -0.04 0.00 0.01 0.00 0.00 42.46 42.03 1rjz s ILE 22 CO 0.00 0.06 0.46 -0.22 0.00 0.00 0.00 174.94 175.24 1rjz s LEU 23 N 2.31 4.26 0.16 2.97 2.96 -0.32 0.50 118.68 131.52 1rjz s LEU 23 Ca 0.03 0.77 0.06 0.00 -0.22 0.00 0.00 54.13 54.77 1rjz s LEU 23 Cb -0.13 -2.66 -0.04 0.00 0.50 0.00 0.00 46.19 43.86 1rjz s LEU 23 CO -0.07 -0.00 0.04 0.20 -1.32 0.00 0.00 176.35 175.19 1rjz s ASN 24 N 0.65 5.03 -0.25 3.68 0.01 0.45 -2.13 114.94 122.37 1rjz s ASN 24 Ca 0.25 -0.29 -0.02 0.00 -0.71 0.00 0.00 52.86 52.09 1rjz s ASN 24 Cb -0.15 -1.17 0.08 0.00 0.41 0.00 0.00 41.25 40.43 1rjz s ASN 24 CO 0.09 0.09 0.07 0.00 -1.51 0.00 0.00 177.10 175.85 1rjz s TYR 26 N 1.79 3.22 -0.15 0.00 5.04 0.27 -1.67 117.35 125.86 1rjz s TYR 26 Ca 0.05 0.15 0.02 0.00 -2.44 0.00 0.00 57.07 54.84 1rjz s TYR 26 Cb -0.17 -2.61 0.01 0.00 0.35 0.00 0.00 41.96 39.54 1rjz s TYR 26 CO -0.19 -0.33 -0.19 0.08 -1.34 0.00 0.00 175.55 173.57 1rjz s VAL 27 N 2.02 2.29 0.29 3.14 1.01 -0.81 -0.71 120.40 127.63 1rjz s VAL 27 Ca 0.12 -0.90 0.04 0.00 0.00 0.00 0.00 61.98 61.25 1rjz s VAL 27 Cb -0.16 -1.94 -0.03 0.00 0.00 0.00 0.00 36.38 34.25 1rjz s VAL 27 CO 0.11 0.54 0.25 0.42 0.00 0.00 0.00 175.10 176.41 1rjz s THR 28 N 0.82 0.00 -1.54 3.92 -4.23 -0.68 -1.16 115.64 112.76 1rjz s THR 28 Ca -0.06 -1.98 -0.02 0.00 -1.18 0.00 0.00 61.69 58.45 1rjz s THR 28 Cb -0.15 -2.50 0.00 0.00 1.34 0.00 0.00 72.50 71.18 1rjz s THR 28 CO -0.01 0.00 0.27 0.00 -0.54 0.00 0.00 174.62 174.34 1rjz n GLN 29 N -0.52 -2.99 -4.33 3.99 1.13 -0.97 -0.24 117.38 113.44 1rjz n GLN 29 Ca 0.06 0.89 -0.30 0.00 -1.94 0.00 0.00 57.00 55.71 1rjz n GLN 29 Cb 0.63 -5.53 -0.11 0.00 0.11 0.00 0.00 30.24 25.35 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 -3.04 2.60 -0.28 1.08 -0.71 -1.07 -3.93 117.98 112.63 1rjz s PHE 30 Ca 0.14 -0.23 -0.17 0.00 -1.04 0.00 0.00 56.93 55.62 1rjz s PHE 30 Cb -0.06 -1.39 0.09 0.00 -1.21 0.00 0.00 43.02 40.45 1rjz s PHE 30 CO 0.17 0.38 0.73 -1.58 -1.34 0.00 0.00 175.22 173.58 1rjz s HIS 31 N -1.13 -0.96 0.99 3.49 2.46 -1.14 -0.57 115.29 118.42 1rjz s HIS 31 Ca 0.18 1.98 -0.12 0.00 0.47 0.00 0.00 55.06 57.57 1rjz s HIS 31 Cb -0.11 0.55 0.18 0.00 -0.13 0.00 0.00 32.58 33.08 1rjz s HIS 31 CO 0.10 -0.48 1.08 -1.25 -2.47 0.00 0.00 174.74 171.73 1rjz s PRO 32 N 1.40 0.48 0.54 2.88 0.04 -1.26 -1.31 135.00 137.77 1rjz s PRO 32 Ca -0.08 0.86 0.27 0.00 0.04 0.00 0.00 61.00 62.09 1rjz s PRO 32 Cb -0.05 -1.71 1.57 0.00 0.04 0.00 0.00 34.50 34.34 1rjz s PRO 32 CO -0.16 -2.79 2.14 -1.00 0.04 0.00 0.00 177.00 175.23 1rjz h PRO 33 N -1.95 0.00 -6.44 0.56 0.13 -1.98 -3.43 132.00 118.89 1rjz h PRO 33 Ca -0.53 0.00 -0.54 0.00 -0.87 0.00 0.00 66.00 64.07 1rjz h PRO 33 Cb 1.30 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.45 1rjz h PRO 33 CO 0.52 0.08 0.93 -1.58 -0.23 0.00 0.00 178.00 177.72 1rjz s HIS 34 N -4.41 2.63 -0.10 1.56 5.65 -1.26 -4.96 115.29 114.40 1rjz s HIS 34 Ca -0.04 0.52 -0.22 0.00 0.25 0.00 0.00 55.06 55.58 1rjz s HIS 34 Cb 0.14 -3.85 0.05 0.00 -1.18 0.00 0.00 32.58 27.74 1rjz s HIS 34 CO 0.58 -3.33 0.52 -1.50 -0.65 0.00 0.00 174.74 170.36 1rjz s ILE 35 N 2.42 0.02 -0.23 0.89 2.07 -1.26 -4.67 121.20 120.44 1rjz s ILE 35 Ca 0.70 -0.13 -0.02 0.00 -1.41 0.00 0.00 60.65 59.79 1rjz s ILE 35 Cb -0.37 -0.79 0.02 0.00 0.13 0.00 0.00 42.46 41.44 1rjz s ILE 35 CO 0.30 -0.07 -0.09 -1.61 -1.91 0.00 0.00 174.94 171.56 1rjz s GLU 36 N -0.64 3.01 -0.18 3.50 2.02 -0.90 -5.00 118.70 120.51 1rjz s GLU 36 Ca -0.07 -0.86 -0.02 0.00 0.02 0.00 0.00 54.97 54.04 1rjz s GLU 36 Cb -0.03 -2.90 -0.01 0.00 0.10 0.00 0.00 34.13 31.29 1rjz s GLU 36 CO 0.05 -0.31 -0.10 0.42 0.02 0.00 0.00 175.26 175.34 1rjz s ILE 37 N 1.36 3.12 -0.05 -1.63 1.01 -1.26 -0.97 121.20 122.78 1rjz s ILE 37 Ca 0.03 -0.60 0.06 0.00 0.00 0.00 0.00 60.65 60.13 1rjz s ILE 37 Cb -0.15 -2.36 -0.01 0.00 0.01 0.00 0.00 42.46 39.95 1rjz s ILE 37 CO -0.06 0.48 -0.22 -1.10 0.00 0.00 0.00 174.94 174.04 1rjz s GLN 38 N 0.94 2.24 -0.16 2.79 -0.21 0.29 -4.97 119.66 120.58 1rjz s GLN 38 Ca -0.02 -0.80 -0.04 0.00 0.02 0.00 0.00 55.36 54.53 1rjz s GLN 38 Cb -0.15 -1.92 -0.03 0.00 1.00 0.00 0.00 33.01 31.91 1rjz s GLN 38 CO -0.00 0.34 -0.04 -1.64 -2.12 0.00 0.00 175.29 171.83 1rjz s MET 39 N -0.11 3.66 0.24 2.91 -1.94 -1.26 0.15 119.30 122.94 1rjz s MET 39 Ca -0.03 -0.53 0.10 0.00 -1.71 0.00 0.00 55.69 53.52 1rjz s MET 39 Cb -0.13 -2.91 -0.04 0.00 2.01 0.00 0.00 34.83 33.76 1rjz s MET 39 CO 0.03 0.23 -0.08 -0.51 -0.01 0.00 0.00 175.02 174.67 1rjz s LEU 40 N 0.40 2.96 -0.23 -0.03 1.43 -0.05 -0.51 118.68 122.65 1rjz s LEU 40 Ca -0.04 -0.72 -0.03 0.00 -1.03 0.00 0.00 54.13 52.31 1rjz s LEU 40 Cb -0.14 -1.54 0.07 0.00 0.03 0.00 0.00 46.19 44.61 1rjz s LEU 40 CO 0.03 0.05 0.07 -0.75 0.23 0.00 0.00 176.35 175.98 1rjz s LYS 41 N -3.34 0.45 -1.44 1.70 2.20 -0.94 -2.39 119.74 115.97 1rjz s LYS 41 Ca 0.29 -0.48 -0.08 0.00 -0.36 0.00 0.00 55.97 55.34 1rjz s LYS 41 Cb -0.07 -1.85 0.01 0.00 -1.51 0.00 0.00 37.83 34.41 1rjz s LYS 41 CO 0.17 -0.78 0.96 0.09 -0.36 0.00 0.00 175.35 175.43 1rjz n ASN 42 N 5.10 -6.17 0.00 1.43 3.02 0.57 -2.09 115.26 117.12 1rjz n ASN 42 Ca -0.07 -0.46 0.00 0.00 -0.03 0.00 0.00 54.58 54.02 1rjz n ASN 42 Cb 0.46 -4.90 0.00 0.00 -0.61 0.00 0.00 39.78 34.72 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 -1.81 2.88 3.59 7.41 0.00 -1.26 -5.02 105.19 110.97 1rjz n GLY 43 Ca -0.03 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.57 1rjz n GLY 43 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1rjz s LYS 44 N -0.12 3.81 0.11 1.61 1.02 -0.89 -4.97 119.74 120.31 1rjz s LYS 44 Ca 0.00 0.24 -0.32 0.00 0.02 0.00 0.00 55.97 55.91 1rjz s LYS 44 Cb 0.00 -3.77 -0.18 0.00 -0.52 0.00 0.00 37.83 33.37 1rjz s LYS 44 CO 0.00 -0.67 0.73 1.17 -0.92 0.00 0.00 175.35 175.66 1rjz n LYS 45 N 6.03 0.00 -3.42 1.68 4.81 -1.26 -2.22 118.16 123.77 1rjz n LYS 45 Ca -0.00 0.00 -0.38 0.00 -0.87 0.00 0.00 58.31 57.06 1rjz n LYS 45 Cb 0.49 -1.17 -0.06 0.00 0.02 0.00 0.00 35.03 34.30 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 -0.55 5.16 0.00 3.15 1.01 0.33 -4.82 121.20 125.48 1rjz s ILE 46 Ca 0.73 0.83 0.00 0.00 0.00 0.00 0.00 60.65 62.21 1rjz s ILE 46 Cb -1.04 -3.74 0.00 0.00 0.01 0.00 0.00 42.46 37.69 1rjz s ILE 46 CO 0.54 0.42 0.25 -2.65 0.00 0.00 0.00 174.94 173.50 1rjz n PRO 47 N 3.03 0.00 -1.68 2.79 -0.02 -1.26 -4.60 135.00 133.26 1rjz n PRO 47 Ca -0.10 0.14 -0.21 0.00 -2.02 0.00 0.00 63.50 61.31 1rjz n PRO 47 Cb 0.52 -0.84 -0.06 0.00 -0.02 0.00 0.00 33.50 33.11 1rjz n PRO 47 CO 0.00 0.00 0.00 0.15 1.98 0.00 0.00 175.50 177.63 1rjz s LYS 48 N -0.78 1.91 -0.35 -0.52 1.02 -1.26 -4.86 119.74 114.90 1rjz s LYS 48 Ca 0.00 0.52 0.02 0.00 0.02 0.00 0.00 55.97 56.53 1rjz s LYS 48 Cb 0.00 -4.78 0.10 0.00 -0.52 0.00 0.00 37.83 32.64 1rjz s LYS 48 CO 0.00 -3.97 0.10 0.08 -0.92 0.00 0.00 175.35 170.64 1rjz s VAL 49 N 13.23 1.66 0.27 3.17 1.01 -1.26 -4.63 120.40 133.84 1rjz s VAL 49 Ca 0.88 -2.04 -0.30 0.00 0.00 0.00 0.00 61.98 60.53 1rjz s VAL 49 Cb -0.12 -2.23 -0.09 0.00 0.00 0.00 0.00 36.38 33.94 1rjz s VAL 49 CO 0.10 -0.67 1.05 -1.61 0.00 0.00 0.00 175.10 173.97 1rjz s GLU 50 N 1.08 4.71 -0.09 2.72 2.02 -0.16 -4.85 118.70 124.13 1rjz s GLU 50 Ca 0.11 1.70 0.04 0.00 0.02 0.00 0.00 54.97 56.85 1rjz s GLU 50 Cb -0.19 -3.22 -0.00 0.00 0.10 0.00 0.00 34.13 30.82 1rjz s GLU 50 CO -0.14 0.31 -0.23 -1.64 0.02 0.00 0.00 175.26 173.58 1rjz s MET 51 N -1.35 2.82 0.73 1.61 -1.94 -1.26 -0.05 119.30 119.86 1rjz s MET 51 Ca 0.43 -0.83 -0.11 0.00 -1.71 0.00 0.00 55.69 53.47 1rjz s MET 51 Cb -0.30 -2.18 0.03 0.00 2.01 0.00 0.00 34.83 34.39 1rjz s MET 51 CO 0.38 0.20 1.08 -1.54 -0.01 0.00 0.00 175.02 175.13 1rjz s SER 52 N 0.28 4.88 0.95 3.03 1.04 0.18 -4.99 113.70 119.07 1rjz s SER 52 Ca -0.16 1.78 -0.11 0.00 0.48 0.00 0.00 55.95 57.94 1rjz s SER 52 Cb -0.17 -2.52 0.12 0.00 0.10 0.00 0.00 66.02 63.56 1rjz s SER 52 CO 0.08 -1.78 0.89 0.47 0.98 0.00 0.00 173.24 173.87 1rjz n ASP 53 N -3.24 -0.59 -4.91 7.02 8.00 -1.26 -4.58 116.55 116.99 1rjz n ASP 53 Ca 0.09 0.34 -0.30 0.00 0.71 0.00 0.00 54.79 55.63 1rjz n ASP 53 Cb 0.53 -1.37 -0.04 0.00 -0.02 0.00 0.00 41.12 40.22 1rjz n ASP 53 CO 0.00 0.00 0.00 -0.32 -0.39 0.00 0.00 177.20 176.49 1rjz s MET 54 N -4.29 3.57 0.16 -1.24 -2.45 -1.26 -4.67 119.30 109.11 1rjz s MET 54 Ca 0.64 -0.21 -0.08 0.00 -1.25 0.00 0.00 55.69 54.79 1rjz s MET 54 Cb -0.22 -2.87 -0.01 0.00 1.25 0.00 0.00 34.83 32.98 1rjz s MET 54 CO 0.61 0.46 0.27 -1.12 1.05 0.00 0.00 175.02 176.30 1rjz s SER 55 N -2.66 0.06 0.01 1.11 0.01 -0.95 -5.02 113.70 106.26 1rjz s SER 55 Ca 0.40 -0.90 0.02 0.00 1.31 0.00 0.00 55.95 56.77 1rjz s SER 55 Cb -0.12 0.43 -0.01 0.00 0.21 0.00 0.00 66.02 66.53 1rjz s SER 55 CO 0.26 -0.89 -0.05 0.72 0.41 0.00 0.00 173.24 173.69 1rjz s PHE 56 N -3.98 0.48 0.73 2.43 -0.12 -1.26 -0.39 117.98 115.88 1rjz s PHE 56 Ca 0.18 -0.19 -0.04 0.00 -0.05 0.00 0.00 56.93 56.83 1rjz s PHE 56 Cb 0.04 -0.30 0.11 0.00 -0.63 0.00 0.00 43.02 42.24 1rjz s PHE 56 CO 0.01 -0.03 1.02 -1.54 -0.05 0.00 0.00 175.22 174.62 1rjz s SER 57 N -0.50 4.36 0.51 1.98 1.04 -0.52 -4.91 113.70 115.66 1rjz s SER 57 Ca -0.01 -0.10 0.42 0.00 0.48 0.00 0.00 55.95 56.74 1rjz s SER 57 Cb -0.04 -0.34 1.63 0.00 0.10 0.00 0.00 66.02 67.37 1rjz s SER 57 CO -0.00 -1.85 1.60 0.11 0.98 0.00 0.00 173.24 174.07 1rjz h LYS 58 N -0.62 0.01 -0.85 4.02 1.79 -2.02 0.15 116.57 119.05 1rjz h LYS 58 Ca -0.40 -0.00 -0.14 0.00 -2.18 0.00 0.00 60.65 57.94 1rjz h LYS 58 Cb 1.27 -0.00 -0.08 0.00 -1.58 0.00 0.00 32.23 31.84 1rjz h LYS 58 CO 0.45 0.01 0.17 -0.40 -1.08 0.00 0.00 179.45 178.60 1rjz n ASP 59 N -4.25 3.73 0.00 0.86 5.68 -1.26 -4.91 116.55 116.40 1rjz n ASP 59 Ca 0.41 -2.75 0.00 0.00 -0.50 0.00 0.00 54.79 51.95 1rjz n ASP 59 Cb 1.78 -0.66 0.00 0.00 -1.14 0.00 0.00 41.12 41.11 1rjz n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1rjz n TRP 60 N 0.00 0.00 -1.95 2.11 5.03 0.53 -4.98 117.44 118.19 1rjz n TRP 60 Ca 0.26 0.00 -0.34 0.00 3.03 0.00 0.00 57.50 60.45 1rjz n TRP 60 Cb 1.00 -0.12 0.03 0.00 -1.03 0.00 0.00 31.31 31.19 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 -0.74 5.36 0.17 -0.99 1.04 -1.26 -4.71 113.70 112.57 1rjz s SER 61 Ca 0.00 2.05 0.01 0.00 0.48 0.00 0.00 55.95 58.49 1rjz s SER 61 Cb 0.00 -2.56 -0.04 0.00 0.10 0.00 0.00 66.02 63.52 1rjz s SER 61 CO 0.00 -1.46 0.33 -0.36 0.98 0.00 0.00 173.24 172.72 1rjz s PHE 62 N -2.15 3.48 0.02 5.02 0.40 0.26 -1.44 117.98 123.57 1rjz s PHE 62 Ca 0.69 0.20 -0.06 0.00 -0.60 0.00 0.00 56.93 57.16 1rjz s PHE 62 Cb -0.21 -1.73 -0.01 0.00 0.51 0.00 0.00 43.02 41.58 1rjz s PHE 62 CO 0.36 0.46 0.10 1.52 0.70 0.00 0.00 175.22 178.37 1rjz s TYR 63 N -1.80 0.13 0.00 0.36 -0.85 0.48 -2.30 117.35 113.37 1rjz s TYR 63 Ca 0.36 -0.33 -0.26 0.00 -0.52 0.00 0.00 57.07 56.32 1rjz s TYR 63 Cb -0.11 -0.10 0.06 0.00 0.38 0.00 0.00 41.96 42.19 1rjz s TYR 63 CO 0.29 -0.31 0.59 -1.50 -1.52 0.00 0.00 175.55 173.10 1rjz s ILE 64 N -1.88 0.01 -0.12 -3.49 2.07 -0.31 -2.23 121.20 115.25 1rjz s ILE 64 Ca -0.11 -0.12 0.03 0.00 -1.41 0.00 0.00 60.65 59.04 1rjz s ILE 64 Cb -0.05 -0.95 0.01 0.00 0.13 0.00 0.00 42.46 41.59 1rjz s ILE 64 CO -0.01 -0.06 -0.20 -0.22 -1.91 0.00 0.00 174.94 172.53 1rjz s LEU 65 N -1.59 2.00 -0.08 8.50 2.96 -1.26 -1.93 118.68 127.28 1rjz s LEU 65 Ca -0.08 -0.55 0.01 0.00 -0.22 0.00 0.00 54.13 53.29 1rjz s LEU 65 Cb -0.01 -1.34 -0.03 0.00 0.50 0.00 0.00 46.19 45.32 1rjz s LEU 65 CO 0.04 0.08 -0.09 0.00 -1.32 0.00 0.00 176.35 175.05 1rjz s ALA 66 N 0.77 2.86 0.05 5.97 0.00 -0.67 0.50 121.76 131.24 1rjz s ALA 66 Ca -0.09 -0.90 -0.09 0.00 0.00 0.00 0.00 51.96 50.87 1rjz s ALA 66 Cb -0.16 -1.21 0.00 0.00 0.00 0.00 0.00 23.12 21.76 1rjz s ALA 66 CO 0.00 0.48 0.20 -3.38 0.00 0.00 0.00 175.76 173.05 1rjz s HIS 67 N -0.47 0.08 0.08 0.00 -3.43 0.93 -0.25 115.29 112.22 1rjz s HIS 67 Ca 0.07 -0.35 -0.09 0.00 -0.80 0.00 0.00 55.06 53.89 1rjz s HIS 67 Cb -0.12 -0.03 -0.00 0.00 -1.43 0.00 0.00 32.58 31.00 1rjz s HIS 67 CO 0.02 -0.46 0.19 -0.08 -2.00 0.00 0.00 174.74 172.41 1rjz s THR 68 N -2.92 0.13 0.60 -5.38 -1.32 -0.91 -0.99 115.64 104.86 1rjz s THR 68 Ca -0.02 -1.11 -0.08 0.00 -1.21 0.00 0.00 61.69 59.27 1rjz s THR 68 Cb 0.01 -1.23 -0.00 0.00 -1.51 0.00 0.00 72.50 69.77 1rjz s THR 68 CO -0.06 -0.61 0.94 -1.61 -2.21 0.00 0.00 174.62 171.07 1rjz s GLU 69 N -3.52 3.08 0.00 7.08 2.02 -1.26 -1.18 118.70 124.92 1rjz s GLU 69 Ca 0.02 0.21 0.00 0.00 0.02 0.00 0.00 54.97 55.23 1rjz s GLU 69 Cb 0.03 -2.21 0.00 0.00 0.10 0.00 0.00 34.13 32.05 1rjz s GLU 69 CO -0.09 -0.68 0.00 1.97 0.02 0.00 0.00 175.26 176.48 1rjz n PHE 70 N -2.65 0.00 -3.91 1.61 -1.74 -1.10 -4.80 117.46 104.88 1rjz n PHE 70 Ca 0.05 0.00 -0.33 0.00 -0.56 0.00 0.00 57.45 56.60 1rjz n PHE 70 Cb 0.57 0.00 -0.13 0.00 1.52 0.00 0.00 39.48 41.43 1rjz n PHE 70 CO 0.00 0.00 0.00 0.99 -0.56 0.00 0.00 176.76 177.19 1rjz s THR 71 N -1.90 2.76 0.96 1.97 2.01 -1.26 -0.43 115.64 119.75 1rjz s THR 71 Ca 0.00 -2.33 -0.11 0.00 0.31 0.00 0.00 61.69 59.56 1rjz s THR 71 Cb 0.00 -2.95 0.12 0.00 0.01 0.00 0.00 72.50 69.68 1rjz s THR 71 CO 0.00 -0.66 0.85 -0.81 -0.69 0.00 0.00 174.62 173.31 1rjz n PRO 72 N 4.27 -0.64 -4.12 4.92 -0.04 -1.26 -4.74 135.00 133.38 1rjz n PRO 72 Ca 0.02 -0.13 -0.12 0.00 -0.04 0.00 0.00 63.50 63.22 1rjz n PRO 72 Cb 0.41 -2.16 -0.07 0.00 -0.04 0.00 0.00 33.50 31.63 1rjz n PRO 72 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 1rjz s THR 73 N -2.52 0.00 0.38 0.52 -4.23 -1.26 -1.92 115.64 106.60 1rjz s THR 73 Ca 0.63 -1.73 0.08 0.00 -1.18 0.00 0.00 61.69 59.49 1rjz s THR 73 Cb -0.22 -2.44 0.30 0.00 1.34 0.00 0.00 72.50 71.48 1rjz s THR 73 CO 0.62 0.00 1.97 -0.08 -0.54 0.00 0.00 174.62 176.59 1rjz h GLU 74 N 2.35 0.64 -0.00 3.99 4.57 -1.96 -3.29 114.58 120.87 1rjz h GLU 74 Ca -0.30 -0.04 0.00 0.00 -1.18 0.00 0.00 59.36 57.84 1rjz h GLU 74 Cb 1.25 -0.14 0.00 0.00 -0.16 0.00 0.00 28.75 29.69 1rjz h GLU 74 CO 0.43 0.42 -0.22 0.25 -1.18 0.00 0.00 179.01 178.71 1rjz n THR 75 N -4.48 0.00 -2.06 0.32 -2.24 -1.26 -5.03 114.28 99.53 1rjz n THR 75 Ca 0.10 -0.39 -0.36 0.00 -2.27 0.00 0.00 64.05 61.13 1rjz n THR 75 Cb 0.25 1.02 0.02 0.00 -2.10 0.00 0.00 70.33 69.52 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 -1.37 5.48 -0.06 3.42 1.01 -1.24 -5.02 116.67 118.88 1rjz s ASP 76 Ca 0.03 2.41 0.05 0.00 0.71 0.00 0.00 52.55 55.74 1rjz s ASP 76 Cb 0.04 -2.60 -0.02 0.00 1.01 0.00 0.00 42.92 41.35 1rjz s ASP 76 CO 0.20 -1.40 -0.21 -0.89 0.21 0.00 0.00 175.17 173.09 1rjz s THR 77 N -1.56 2.46 0.19 -1.27 2.01 -1.26 -4.83 115.64 111.38 1rjz s THR 77 Ca 0.73 -0.93 0.08 0.00 0.31 0.00 0.00 61.69 61.88 1rjz s THR 77 Cb -0.31 -1.93 -0.04 0.00 0.01 0.00 0.00 72.50 70.23 1rjz s THR 77 CO 0.35 0.57 -0.15 -0.31 -0.69 0.00 0.00 174.62 174.39 1rjz s TYR 78 N -0.30 1.69 0.09 4.92 1.51 -1.26 -0.31 117.35 123.68 1rjz s TYR 78 Ca 0.01 -0.55 -0.26 0.00 -1.01 0.00 0.00 57.07 55.26 1rjz s TYR 78 Cb -0.13 -0.81 0.08 0.00 -0.11 0.00 0.00 41.96 41.00 1rjz s TYR 78 CO 0.02 0.32 0.75 0.00 -1.11 0.00 0.00 175.55 175.54 1rjz s ALA 79 N -2.71 -1.68 -0.07 3.71 0.00 -1.01 -1.40 121.76 118.60 1rjz s ALA 79 Ca 0.20 0.67 0.05 0.00 0.00 0.00 0.00 51.96 52.87 1rjz s ALA 79 Cb -0.02 0.66 -0.00 0.00 0.00 0.00 0.00 23.12 23.76 1rjz s ALA 79 CO 0.06 -0.76 -0.21 0.00 0.00 0.00 0.00 175.76 174.85 1rjz s ARG 81 N 0.16 2.96 -0.06 0.00 3.52 0.40 -0.85 118.95 125.08 1rjz s ARG 81 Ca -0.11 -0.77 0.03 0.00 -0.13 0.00 0.00 55.73 54.75 1rjz s ARG 81 Cb -0.15 -2.42 0.01 0.00 -1.56 0.00 0.00 34.95 30.83 1rjz s ARG 81 CO 0.05 0.33 -0.13 0.08 -0.81 0.00 0.00 175.30 174.83 1rjz s VAL 82 N 0.00 1.18 -0.19 7.11 1.01 0.61 0.10 120.40 130.22 1rjz s VAL 82 Ca -0.06 -0.51 -0.02 0.00 0.00 0.00 0.00 61.98 61.39 1rjz s VAL 82 Cb -0.15 -1.06 -0.00 0.00 0.00 0.00 0.00 36.38 35.17 1rjz s VAL 82 CO 0.05 0.36 -0.10 -0.75 0.00 0.00 0.00 175.10 174.66 1rjz s LYS 83 N 0.56 3.27 -0.00 2.72 2.20 -0.14 0.16 119.74 128.51 1rjz s LYS 83 Ca -0.13 -0.69 -0.00 0.00 -0.36 0.00 0.00 55.97 54.78 1rjz s LYS 83 Cb -0.15 -2.82 0.00 0.00 -1.51 0.00 0.00 37.83 33.35 1rjz s LYS 83 CO 0.04 -0.14 0.01 -1.58 -0.36 0.00 0.00 175.35 173.32 1rjz s HIS 84 N 1.25 -0.00 0.51 4.03 2.46 -1.26 -2.13 115.29 120.15 1rjz s HIS 84 Ca 0.03 0.00 0.17 0.00 0.47 0.00 0.00 55.06 55.73 1rjz s HIS 84 Cb -0.14 -0.00 0.91 0.00 -0.13 0.00 0.00 32.58 33.22 1rjz s HIS 84 CO -0.05 -0.01 1.47 -0.44 -2.47 0.00 0.00 174.74 173.25 1rjz h ASP 85 N 6.08 0.00 1.12 9.88 3.32 -1.93 0.30 116.42 135.18 1rjz h ASP 85 Ca -0.24 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.81 1rjz h ASP 85 Cb 1.21 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.76 1rjz h ASP 85 CO 0.50 0.00 0.00 -1.54 -1.72 0.00 0.00 179.24 176.48 1rjz n SER 86 N -2.53 0.25 -4.23 6.45 3.41 -1.26 -4.81 113.62 110.89 1rjz n SER 86 Ca -0.01 0.52 -0.25 0.00 -0.26 0.00 0.00 58.87 58.87 1rjz n SER 86 Cb 0.55 -0.59 -0.14 0.00 -0.26 0.00 0.00 64.21 63.77 1rjz n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1rjz s MET 87 N -3.03 1.39 0.05 4.33 -1.94 0.10 -4.85 119.30 115.35 1rjz s MET 87 Ca 0.13 -0.88 -0.33 0.00 -1.71 0.00 0.00 55.69 52.90 1rjz s MET 87 Cb 0.17 -1.46 -0.18 0.00 2.01 0.00 0.00 34.83 35.36 1rjz s MET 87 CO 0.54 0.38 1.46 0.00 -0.01 0.00 0.00 175.02 177.39 1rjz h ALA 88 N 5.02 -1.29 -2.28 3.03 0.00 -1.87 -3.43 119.26 118.44 1rjz h ALA 88 Ca -0.41 -0.26 -0.52 0.00 0.00 0.00 0.00 54.91 53.72 1rjz h ALA 88 Cb 1.16 0.45 -0.06 0.00 0.00 0.00 0.00 17.79 19.35 1rjz h ALA 88 CO 0.45 -1.20 -0.54 -2.00 0.00 0.00 0.00 179.25 175.95 1rjz s GLU 89 N -5.52 2.87 0.69 0.00 2.12 -1.26 -5.03 118.70 112.57 1rjz s GLU 89 Ca -0.17 -1.05 -0.16 0.00 0.36 0.00 0.00 54.97 53.95 1rjz s GLU 89 Cb 0.02 -2.54 0.02 0.00 0.26 0.00 0.00 34.13 31.88 1rjz s GLU 89 CO 0.51 0.41 1.20 -2.14 -0.54 0.00 0.00 175.26 174.70 1rjz s PRO 90 N -3.71 2.43 -0.16 4.30 0.02 -1.26 -4.84 135.00 131.77 1rjz s PRO 90 Ca 0.32 1.74 -0.05 0.00 0.02 0.00 0.00 61.00 63.03 1rjz s PRO 90 Cb -0.08 -1.87 -0.03 0.00 0.02 0.00 0.00 34.50 32.54 1rjz s PRO 90 CO 0.24 -1.61 0.00 0.21 -0.33 0.00 0.00 177.00 175.52 1rjz s LYS 91 N -3.79 3.79 -0.13 5.54 2.47 0.12 -4.92 119.74 122.83 1rjz s LYS 91 Ca 0.74 -0.44 0.00 0.00 -1.56 0.00 0.00 55.97 54.71 1rjz s LYS 91 Cb -0.29 -3.04 -0.01 0.00 -1.46 0.00 0.00 37.83 33.03 1rjz s LYS 91 CO 0.42 0.27 -0.14 0.99 0.16 0.00 0.00 175.35 177.05 1rjz s THR 92 N 0.33 2.99 -0.12 3.43 2.01 -1.26 -0.28 115.64 122.73 1rjz s THR 92 Ca -0.01 -0.69 0.03 0.00 0.31 0.00 0.00 61.69 61.34 1rjz s THR 92 Cb -0.13 -2.25 0.01 0.00 0.01 0.00 0.00 72.50 70.14 1rjz s THR 92 CO 0.02 0.53 -0.23 -0.69 -0.69 0.00 0.00 174.62 173.56 1rjz s VAL 93 N 0.31 2.05 0.19 3.82 1.01 -0.03 -4.96 120.40 122.80 1rjz s VAL 93 Ca -0.11 -0.99 -0.11 0.00 0.00 0.00 0.00 61.98 60.77 1rjz s VAL 93 Cb -0.16 -1.80 -0.07 0.00 0.00 0.00 0.00 36.38 34.35 1rjz s VAL 93 CO 0.06 0.55 0.53 -0.31 0.00 0.00 0.00 175.10 175.93 1rjz s TYR 94 N 0.64 3.49 0.04 5.22 2.02 -1.26 -0.60 117.35 126.89 1rjz s TYR 94 Ca -0.11 0.91 -0.30 0.00 -0.37 0.00 0.00 57.07 57.19 1rjz s TYR 94 Cb -0.16 -2.28 -0.05 0.00 -0.40 0.00 0.00 41.96 39.07 1rjz s TYR 94 CO 0.02 0.34 1.12 -0.46 -1.57 0.00 0.00 175.55 174.99 1rjz s TRP 95 N -1.69 3.52 -0.16 2.71 -0.00 -0.50 -4.88 118.94 117.94 1rjz s TRP 95 Ca 0.44 1.45 0.00 0.00 -0.00 0.00 0.00 56.10 57.98 1rjz s TRP 95 Cb -0.12 -3.31 0.00 0.00 -0.00 0.00 0.00 33.47 30.04 1rjz s TRP 95 CO 0.20 -0.81 -0.15 0.34 -0.00 0.00 0.00 176.95 176.54 1rjz s ASP 96 N 1.04 3.65 0.28 5.86 -1.08 -1.26 -4.80 116.67 120.35 1rjz s ASP 96 Ca 0.56 -0.48 -0.01 0.00 -0.52 0.00 0.00 52.55 52.10 1rjz s ASP 96 Cb -0.26 -1.57 0.45 0.00 -1.46 0.00 0.00 42.92 40.08 1rjz s ASP 96 CO 0.29 0.07 1.89 0.03 0.52 0.00 0.00 175.17 177.97 1rjz h ARG 97 N 7.44 1.09 -1.50 4.34 3.08 -1.95 -2.75 114.38 124.13 1rjz h ARG 97 Ca -0.35 -0.07 -0.33 0.00 0.07 0.00 0.00 59.98 59.31 1rjz h ARG 97 Cb 1.18 -0.25 -0.14 0.00 0.08 0.00 0.00 29.97 30.84 1rjz h ARG 97 CO 0.58 0.72 0.43 -0.25 -1.07 0.00 0.00 179.97 180.38 1rjz n ASP 98 N -4.50 6.42 0.00 7.04 8.00 -1.26 -4.81 116.55 127.44 1rjz n ASP 98 Ca 0.15 -3.08 0.00 0.00 0.71 0.00 0.00 54.79 52.57 1rjz n ASP 98 Cb 0.19 -1.05 0.00 0.00 -0.02 0.00 0.00 41.12 40.25 1rjz n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04