#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ijt n GLY -1 N 0.00 4.41 3.77 -0.13 0.00 -1.26 -4.95 105.19 107.02 3ijt n GLY -1 Ca 0.00 -1.11 -0.41 0.00 0.00 0.00 0.00 46.02 44.51 3ijt n GLY -1 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 3ijt s SER 0 N -2.29 6.84 -0.03 1.61 0.01 -1.26 -2.44 113.70 116.14 3ijt s SER 0 Ca 0.40 2.61 -0.03 0.00 1.31 0.00 0.00 55.95 60.24 3ijt s SER 0 Cb 0.34 -2.64 0.01 0.00 0.21 0.00 0.00 66.02 63.94 3ijt s SER 0 CO 0.06 -0.48 0.09 0.00 0.41 0.00 0.00 173.24 173.32 3ijt s MET 1 N -1.75 0.10 -0.03 12.44 0.23 -1.25 -5.01 119.30 124.02 3ijt s MET 1 Ca 0.48 0.13 -0.01 0.00 -1.03 0.00 0.00 55.69 55.26 3ijt s MET 1 Cb -0.38 0.04 0.03 0.00 -1.53 0.00 0.00 34.83 32.99 3ijt s MET 1 CO 0.51 -0.02 0.07 0.21 -2.03 0.00 0.00 175.02 173.76 3ijt s LYS 2 N 0.08 0.02 -0.10 3.16 2.20 -1.26 -2.69 119.74 121.15 3ijt s LYS 2 Ca -0.00 0.23 -0.09 0.00 -0.36 0.00 0.00 55.97 55.74 3ijt s LYS 2 Cb -0.01 -0.18 -0.04 0.00 -1.51 0.00 0.00 37.83 36.09 3ijt s LYS 2 CO -0.00 -0.14 0.21 -0.06 -0.36 0.00 0.00 175.35 175.00 3ijt s PHE 3 N 0.92 3.61 0.04 4.03 0.08 -0.53 -4.99 117.98 121.15 3ijt s PHE 3 Ca -0.07 0.63 0.05 0.00 0.12 0.00 0.00 56.93 57.65 3ijt s PHE 3 Cb -0.10 -2.05 -0.02 0.00 -0.57 0.00 0.00 43.02 40.28 3ijt s PHE 3 CO -0.03 0.67 -0.14 -1.12 -0.10 0.00 0.00 175.22 174.50 3ijt s SER 4 N -0.91 1.63 -0.07 1.36 0.01 -1.26 -1.45 113.70 113.01 3ijt s SER 4 Ca 0.17 -0.49 0.02 0.00 1.31 0.00 0.00 55.95 56.96 3ijt s SER 4 Cb -0.13 -0.09 0.02 0.00 0.21 0.00 0.00 66.02 66.03 3ijt s SER 4 CO 0.06 0.01 -0.11 0.12 0.41 0.00 0.00 173.24 173.73 3ijt s PHE 5 N -0.94 1.38 -0.10 2.43 5.36 -0.46 -5.01 117.98 120.65 3ijt s PHE 5 Ca 0.01 -0.54 0.04 0.00 -0.96 0.00 0.00 56.93 55.48 3ijt s PHE 5 Cb -0.08 -1.05 -0.00 0.00 -0.34 0.00 0.00 43.02 41.54 3ijt s PHE 5 CO 0.01 -0.31 -0.23 -2.00 -1.46 0.00 0.00 175.22 171.24 3ijt s GLU 6 N 0.88 3.00 -0.07 10.12 2.12 -1.26 -1.40 118.70 132.08 3ijt s GLU 6 Ca -0.11 -0.86 0.01 0.00 0.36 0.00 0.00 54.97 54.38 3ijt s GLU 6 Cb -0.15 -2.32 0.02 0.00 0.26 0.00 0.00 34.13 31.94 3ijt s GLU 6 CO 0.01 0.23 -0.08 -1.17 -0.54 0.00 0.00 175.26 173.71 3ijt s LEU 7 N 0.24 1.34 0.08 2.70 2.96 -0.28 -4.96 118.68 120.75 3ijt s LEU 7 Ca -0.15 -0.24 -0.29 0.00 -0.22 0.00 0.00 54.13 53.24 3ijt s LEU 7 Cb -0.17 -0.70 -0.05 0.00 0.50 0.00 0.00 46.19 45.77 3ijt s LEU 7 CO 0.08 -0.05 0.92 0.00 -1.32 0.00 0.00 176.35 175.97 3ijt s ALA 8 N 1.14 3.26 0.06 5.97 0.00 -1.26 -0.50 121.76 130.44 3ijt s ALA 8 Ca -0.06 0.50 0.05 0.00 0.00 0.00 0.00 51.96 52.44 3ijt s ALA 8 Cb -0.14 -3.22 -0.03 0.00 0.00 0.00 0.00 23.12 19.73 3ijt s ALA 8 CO -0.01 -0.04 -0.13 0.54 0.00 0.00 0.00 175.76 176.12 3ijt s VAL 9 N 0.14 1.00 -1.20 0.00 0.11 0.58 -4.96 120.40 116.07 3ijt s VAL 9 Ca 0.46 -1.21 -0.12 0.00 -2.93 0.00 0.00 61.98 58.17 3ijt s VAL 9 Cb -0.22 -0.97 0.19 0.00 -1.53 0.00 0.00 36.38 33.85 3ijt s VAL 9 CO 0.28 -0.22 1.45 -3.20 -3.33 0.00 0.00 175.10 170.08 3ijt n ASN 10 N 1.41 5.29 -1.66 3.54 5.15 -1.26 -1.70 115.26 126.02 3ijt n ASN 10 Ca -0.21 -3.02 -0.03 0.00 -0.60 0.00 0.00 54.58 50.73 3ijt n ASN 10 Cb 0.54 -1.52 0.01 0.00 -0.53 0.00 0.00 39.78 38.28 3ijt n ASN 10 CO 0.00 0.00 0.00 0.35 1.40 0.00 0.00 177.26 179.01 3ijt n THR 11 N 4.06 0.00 -3.70 -0.44 -2.24 -1.26 -4.63 114.28 106.06 3ijt n THR 11 Ca 0.35 -0.31 -0.37 0.00 -2.27 0.00 0.00 64.05 61.45 3ijt n THR 11 Cb 0.41 0.33 -0.06 0.00 -2.10 0.00 0.00 70.33 68.91 3ijt n THR 11 CO 0.00 0.00 0.00 -0.54 -0.57 0.00 0.00 175.07 173.96 3ijt s LYS 12 N -2.03 3.67 0.43 -0.78 3.01 -1.26 -3.97 119.74 118.81 3ijt s LYS 12 Ca 0.06 0.12 0.14 0.00 -1.01 0.00 0.00 55.97 55.29 3ijt s LYS 12 Cb -0.02 -3.19 1.03 0.00 -1.01 0.00 0.00 37.83 34.64 3ijt s LYS 12 CO 0.04 0.73 1.95 1.57 0.51 0.00 0.00 175.35 180.14 3ijt h LYS 13 N 4.78 0.42 -0.34 1.68 2.10 -1.97 -0.58 116.57 122.66 3ijt h LYS 13 Ca -0.53 -0.03 -0.10 0.00 -2.00 0.00 0.00 60.65 58.00 3ijt h LYS 13 Cb 1.22 -0.09 -0.02 0.00 -0.90 0.00 0.00 32.23 32.44 3ijt h LYS 13 CO 0.60 0.28 -0.19 0.93 -2.00 0.00 0.00 179.45 179.07 3ijt h GLU 14 N 0.43 0.63 -0.27 0.07 3.07 -1.94 0.12 114.58 116.68 3ijt h GLU 14 Ca 0.33 -0.22 -0.19 0.00 -0.50 0.00 0.00 59.36 58.78 3ijt h GLU 14 Cb 0.70 -0.04 0.00 0.00 -0.84 0.00 0.00 28.75 28.57 3ijt h GLU 14 CO -0.10 0.78 -0.56 -0.44 -1.40 0.00 0.00 179.01 177.29 3ijt h ASP 15 N 0.56 0.96 -0.61 1.42 3.32 -1.55 -2.83 116.42 117.68 3ijt h ASP 15 Ca 0.09 -0.55 0.04 0.00 0.02 0.00 0.00 57.03 56.63 3ijt h ASP 15 Cb 0.64 -0.28 -0.04 0.00 0.22 0.00 0.00 39.33 39.87 3ijt h ASP 15 CO 0.05 1.32 0.35 0.00 -1.72 0.00 0.00 179.24 179.24 3ijt h ALA 16 N 0.66 0.80 -0.25 3.45 0.00 -1.03 -2.31 119.26 120.58 3ijt h ALA 16 Ca 0.01 0.00 0.07 0.00 0.00 0.00 0.00 54.91 54.99 3ijt h ALA 16 Cb 1.17 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.81 3ijt h ALA 16 CO 0.12 0.06 0.26 2.35 0.00 0.00 0.00 179.25 182.05 3ijt h TRP 17 N 0.68 0.00 -0.63 0.00 2.91 -0.52 -1.96 115.95 116.43 3ijt h TRP 17 Ca 0.26 0.00 -0.07 0.00 1.13 0.00 0.00 58.89 60.21 3ijt h TRP 17 Cb 0.09 0.00 -0.03 0.00 -0.51 0.00 0.00 29.16 28.72 3ijt h TRP 17 CO -0.07 0.00 0.13 1.15 -1.03 0.00 0.00 178.44 178.62 3ijt h THR 18 N 0.00 1.26 0.00 2.65 2.02 -1.28 -0.92 112.91 116.64 3ijt h THR 18 Ca 0.12 -0.96 -0.03 0.00 0.77 0.00 0.00 66.41 66.30 3ijt h THR 18 Cb 0.64 0.67 -0.00 0.00 -1.74 0.00 0.00 68.15 67.72 3ijt h THR 18 CO -0.00 0.36 -0.13 1.88 0.37 0.00 0.00 175.52 178.00 3ijt h TYR 19 N 0.94 0.00 0.00 3.16 -1.99 -1.47 -2.81 116.97 114.80 3ijt h TYR 19 Ca 0.20 0.00 -0.07 0.00 2.00 0.00 0.00 58.73 60.86 3ijt h TYR 19 Cb 0.39 0.00 -0.01 0.00 2.00 0.00 0.00 36.73 39.11 3ijt h TYR 19 CO 0.03 0.13 -0.41 1.88 -0.00 0.00 0.00 178.16 179.79 3ijt h TYR 20 N 0.00 0.00 0.00 4.88 0.05 -1.49 -3.39 116.97 117.02 3ijt h TYR 20 Ca -0.00 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.78 3ijt h TYR 20 Cb 0.83 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.57 3ijt h TYR 20 CO 0.00 0.97 0.00 -1.13 -1.05 0.00 0.00 178.16 176.95 3ijt n SER 21 N -4.58 0.00 -4.18 3.88 3.41 -0.37 -4.30 113.62 107.47 3ijt n SER 21 Ca -0.15 0.40 -0.40 0.00 -0.26 0.00 0.00 58.87 58.45 3ijt n SER 21 Cb 0.47 -0.46 -0.08 0.00 -0.26 0.00 0.00 64.21 63.88 3ijt n SER 21 CO 0.00 0.00 0.00 -1.10 -0.16 0.00 0.00 175.04 173.78 3ijt s GLN 22 N -2.93 2.69 0.39 4.33 -1.52 -1.06 -4.78 119.66 116.77 3ijt s GLN 22 Ca 0.15 -2.19 0.13 0.00 -1.95 0.00 0.00 55.36 51.50 3ijt s GLN 22 Cb 0.18 -3.92 0.94 0.00 -0.22 0.00 0.00 33.01 29.99 3ijt s GLN 22 CO 0.48 -1.20 1.88 0.28 -0.25 0.00 0.00 175.29 176.49 3ijt h VAL 23 N 5.58 0.78 0.00 1.09 2.07 -1.86 0.10 116.25 124.01 3ijt h VAL 23 Ca -0.07 -0.19 0.00 0.00 0.82 0.00 0.00 66.70 67.26 3ijt h VAL 23 Cb 1.02 0.19 0.00 0.00 -1.52 0.00 0.00 31.29 30.98 3ijt h VAL 23 CO 0.77 0.10 0.00 -0.46 0.02 0.00 0.00 177.57 178.00 3ijt n ASN 24 N -4.53 0.00 -0.90 0.57 6.94 -1.26 -1.71 115.26 114.37 3ijt n ASN 24 Ca 0.17 0.50 0.07 0.00 -0.02 0.00 0.00 54.58 55.31 3ijt n ASN 24 Cb 0.54 -0.50 0.22 0.00 -2.36 0.00 0.00 39.78 37.68 3ijt n ASN 24 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 3ijt n GLN 25 N -1.51 2.97 0.19 -3.83 6.02 0.36 -4.41 117.38 117.18 3ijt n GLN 25 Ca 0.01 -2.36 0.14 0.00 -0.01 0.00 0.00 57.00 54.79 3ijt n GLN 25 Cb 0.07 -1.47 0.59 0.00 1.02 0.00 0.00 30.24 30.45 3ijt n GLN 25 CO 0.00 0.00 0.00 -1.49 -1.01 0.00 0.00 177.06 174.56 3ijt h TRP 26 N 2.60 0.00 -0.11 1.08 4.06 -1.40 -2.88 115.95 119.30 3ijt h TRP 26 Ca 0.00 0.00 -0.06 0.00 2.06 0.00 0.00 58.89 60.89 3ijt h TRP 26 Cb 0.96 0.00 -0.01 0.00 -1.00 0.00 0.00 29.16 29.11 3ijt h TRP 26 CO 0.37 0.00 -0.21 0.74 -3.56 0.00 0.00 178.44 175.78 3ijt h PHE 27 N 0.00 0.20 0.00 0.49 0.04 -1.80 0.89 116.94 116.76 3ijt h PHE 27 Ca 0.00 -0.03 -0.05 0.00 2.80 0.00 0.00 57.97 60.69 3ijt h PHE 27 Cb 0.40 -0.06 -0.01 0.00 2.20 0.00 0.00 35.95 38.48 3ijt h PHE 27 CO 0.00 0.40 -0.24 -0.39 -0.60 0.00 0.00 178.31 177.47 3ijt h VAL 28 N 0.18 1.06 0.00 -0.55 -1.51 -1.85 -3.35 116.25 110.22 3ijt h VAL 28 Ca 0.03 -0.87 0.00 0.00 -1.23 0.00 0.00 66.70 64.64 3ijt h VAL 28 Cb 0.48 1.48 0.00 0.00 -2.13 0.00 0.00 31.29 31.12 3ijt h VAL 28 CO 0.03 0.24 -0.91 -2.67 -1.23 0.00 0.00 177.57 173.03 3ijt n TRP 29 N -4.08 0.00 -2.62 5.19 4.27 -0.95 -4.79 117.44 114.46 3ijt n TRP 29 Ca -0.02 0.00 -0.42 0.00 -3.89 0.00 0.00 57.50 53.17 3ijt n TRP 29 Cb 0.31 0.00 -0.03 0.00 -1.36 0.00 0.00 31.31 30.23 3ijt n TRP 29 CO 0.00 0.00 0.00 -2.00 -2.29 0.00 0.00 177.69 173.40 3ijt s GLU 30 N -1.85 3.37 0.30 -2.67 2.56 0.30 -4.49 118.70 116.23 3ijt s GLU 30 Ca 0.00 -0.03 -0.30 0.00 0.00 0.00 0.00 54.97 54.64 3ijt s GLU 30 Cb 0.00 -4.08 -0.12 0.00 2.00 0.00 0.00 34.13 31.93 3ijt s GLU 30 CO 0.00 -1.80 1.51 0.41 -0.56 0.00 0.00 175.26 174.82 3ijt n GLY 31 N 5.18 1.13 2.51 -1.50 0.00 -1.26 -2.38 105.19 108.87 3ijt n GLY 31 Ca 0.05 0.43 0.00 0.00 0.00 0.00 0.00 46.02 46.50 3ijt n GLY 31 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3ijt n ASP 32 N 1.72 -4.01 -4.72 1.61 8.00 -1.26 -4.97 116.55 112.91 3ijt n ASP 32 Ca 0.07 0.00 -0.42 0.00 0.71 0.00 0.00 54.79 55.16 3ijt n ASP 32 Cb 0.36 -1.77 -0.03 0.00 -0.02 0.00 0.00 41.12 39.67 3ijt n ASP 32 CO 0.00 0.00 0.00 -0.22 -0.39 0.00 0.00 177.20 176.59 3ijt s LEU 33 N 0.00 4.38 -0.17 0.64 2.96 -1.00 -1.13 118.68 124.35 3ijt s LEU 33 Ca 0.00 2.55 -0.09 0.00 -0.22 0.00 0.00 54.13 56.37 3ijt s LEU 33 Cb 0.00 -3.60 -0.07 0.00 0.50 0.00 0.00 46.19 43.02 3ijt s LEU 33 CO 0.00 -0.74 -0.23 1.21 -1.32 0.00 0.00 176.35 175.27 3ijt n GLU 34 N 3.51 0.38 -3.88 1.98 2.13 0.12 -4.80 120.64 120.07 3ijt n GLU 34 Ca 0.11 0.17 -0.11 0.00 0.66 0.00 0.00 57.16 57.99 3ijt n GLU 34 Cb 0.40 -1.13 -0.10 0.00 0.27 0.00 0.00 31.44 30.88 3ijt n GLU 34 CO 0.00 0.00 0.00 1.14 -0.41 0.00 0.00 177.13 177.86 3ijt s GLN 35 N -2.34 0.48 -0.09 5.31 -2.07 -0.88 -5.00 119.66 115.07 3ijt s GLN 35 Ca -0.25 -0.43 -0.11 0.00 -1.82 0.00 0.00 55.36 52.75 3ijt s GLN 35 Cb 0.09 0.20 0.03 0.00 -1.09 0.00 0.00 33.01 32.24 3ijt s GLN 35 CO 0.31 -0.11 0.29 -1.50 -1.32 0.00 0.00 175.29 172.96 3ijt s ILE 36 N -1.45 0.01 0.09 3.63 1.10 -1.26 -0.60 121.20 122.72 3ijt s ILE 36 Ca -0.14 -0.12 -0.20 0.00 -0.51 0.00 0.00 60.65 59.68 3ijt s ILE 36 Cb -0.08 -0.45 0.05 0.00 0.15 0.00 0.00 42.46 42.13 3ijt s ILE 36 CO 0.01 -0.07 0.48 -0.94 -2.11 0.00 0.00 174.94 172.32 3ijt s SER 37 N -0.18 -0.38 -0.02 4.50 1.04 0.48 -4.92 113.70 114.22 3ijt s SER 37 Ca -0.03 -0.04 0.00 0.00 0.48 0.00 0.00 55.95 56.36 3ijt s SER 37 Cb -0.03 0.50 0.02 0.00 0.10 0.00 0.00 66.02 66.61 3ijt s SER 37 CO 0.01 -0.80 0.01 -0.22 0.98 0.00 0.00 173.24 173.22 3ijt s LEU 38 N -2.40 1.37 0.00 2.42 2.96 -1.26 -0.92 118.68 120.85 3ijt s LEU 38 Ca -0.01 0.01 0.00 0.00 -0.22 0.00 0.00 54.13 53.91 3ijt s LEU 38 Cb 0.00 -0.10 0.00 0.00 0.50 0.00 0.00 46.19 46.59 3ijt s LEU 38 CO -0.07 -0.08 0.52 -0.62 -1.32 0.00 0.00 176.35 174.78 3ijt n GLU 39 N 3.84 0.83 0.00 1.98 1.02 0.38 -4.87 120.64 123.82 3ijt n GLU 39 Ca -0.23 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 56.91 3ijt n GLU 39 Cb 0.53 -1.33 0.00 0.00 -0.02 0.00 0.00 31.44 30.62 3ijt n GLU 39 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3ijt n GLY 40 N 0.22 -0.50 3.80 0.62 0.00 -1.26 -4.92 105.19 103.14 3ijt n GLY 40 Ca 0.00 -0.61 -0.34 0.00 0.00 0.00 0.00 46.02 45.07 3ijt n GLY 40 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3ijt s GLU 41 N -1.95 3.72 -1.04 1.61 0.41 -1.26 -4.94 118.70 115.25 3ijt s GLU 41 Ca 0.00 1.35 -0.23 0.00 -0.41 0.00 0.00 54.97 55.68 3ijt s GLU 41 Cb 0.00 -2.08 -0.00 0.00 -1.78 0.00 0.00 34.13 30.27 3ijt s GLU 41 CO 0.00 -0.50 1.73 0.12 -0.49 0.00 0.00 175.26 176.12 3ijt s PHE 42 N -2.03 2.23 0.06 1.61 5.36 -1.26 -4.76 117.98 119.19 3ijt s PHE 42 Ca 0.67 -0.25 -0.10 0.00 -0.96 0.00 0.00 56.93 56.29 3ijt s PHE 42 Cb -0.17 -4.38 0.00 0.00 -0.34 0.00 0.00 43.02 38.14 3ijt s PHE 42 CO 0.22 -1.75 0.20 0.95 -1.46 0.00 0.00 175.22 173.39 3ijt s THR 43 N 7.50 0.12 -0.30 0.12 -4.23 -1.26 -5.03 115.64 112.55 3ijt s THR 43 Ca 0.59 -0.98 -0.43 0.00 -1.18 0.00 0.00 61.69 59.69 3ijt s THR 43 Cb -0.02 -1.08 -0.18 0.00 1.34 0.00 0.00 72.50 72.56 3ijt s THR 43 CO -0.01 -0.54 1.56 0.41 -0.54 0.00 0.00 174.62 175.49 3ijt n THR 44 N 0.38 0.11 0.00 3.99 -1.04 -1.26 -1.54 114.28 114.91 3ijt n THR 44 Ca -0.17 -0.02 0.00 0.00 -2.04 0.00 0.00 64.05 61.82 3ijt n THR 44 Cb 0.60 -0.72 0.00 0.00 -1.82 0.00 0.00 70.33 68.39 3ijt n THR 44 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 3ijt n GLY 45 N 3.60 1.44 3.77 3.41 0.00 0.92 -4.99 105.19 113.35 3ijt n GLY 45 Ca 0.27 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.88 3ijt n GLY 45 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 3ijt s GLN 46 N -0.89 4.35 -0.01 1.61 2.00 -0.59 -4.65 119.66 121.48 3ijt s GLN 46 Ca 0.00 2.18 -0.01 0.00 -2.00 0.00 0.00 55.36 55.53 3ijt s GLN 46 Cb 0.00 -3.05 -0.04 0.00 0.80 0.00 0.00 33.01 30.72 3ijt s GLN 46 CO 0.00 -0.18 0.09 0.21 -0.50 0.00 0.00 175.29 174.91 3ijt s LYS 47 N -1.81 3.12 0.23 1.67 2.20 -1.26 -0.50 119.74 123.39 3ijt s LYS 47 Ca 0.49 -0.45 0.03 0.00 -0.36 0.00 0.00 55.97 55.68 3ijt s LYS 47 Cb -0.39 -2.90 -0.01 0.00 -1.51 0.00 0.00 37.83 33.02 3ijt s LYS 47 CO 0.52 0.66 0.24 0.41 -0.36 0.00 0.00 175.35 176.82 3ijt n GLY 48 N 1.25 2.96 2.98 5.54 0.00 -0.24 -0.47 105.19 117.22 3ijt n GLY 48 Ca -0.13 -1.71 -0.17 0.00 0.00 0.00 0.00 46.02 44.01 3ijt n GLY 48 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3ijt s LYS 49 N -2.76 0.57 0.02 1.61 -0.14 -0.10 -1.98 119.74 116.96 3ijt s LYS 49 Ca 0.24 -0.24 0.00 0.00 -1.36 0.00 0.00 55.97 54.61 3ijt s LYS 49 Cb 0.01 -0.55 -0.02 0.00 -1.68 0.00 0.00 37.83 35.59 3ijt s LYS 49 CO 0.17 0.14 -0.03 1.41 -0.76 0.00 0.00 175.35 176.28 3ijt s MET 50 N -0.14 0.29 -0.11 1.68 -2.45 -0.57 -0.39 119.30 117.61 3ijt s MET 50 Ca 0.02 -0.48 -0.05 0.00 -1.25 0.00 0.00 55.69 53.93 3ijt s MET 50 Cb -0.03 -0.00 0.05 0.00 1.25 0.00 0.00 34.83 36.10 3ijt s MET 50 CO -0.00 -0.02 0.24 0.21 1.05 0.00 0.00 175.02 176.50 3ijt s LYS 51 N -1.10 0.17 0.29 4.11 2.20 0.23 0.47 119.74 126.10 3ijt s LYS 51 Ca -0.11 0.60 -0.04 0.00 -0.36 0.00 0.00 55.97 56.06 3ijt s LYS 51 Cb -0.07 -0.11 -0.05 0.00 -1.51 0.00 0.00 37.83 36.09 3ijt s LYS 51 CO -0.01 -0.21 0.54 -1.64 -0.36 0.00 0.00 175.35 173.67 3ijt s MET 52 N 1.71 3.59 0.18 4.03 -1.94 -1.26 0.12 119.30 125.73 3ijt s MET 52 Ca -0.05 -0.08 -0.33 0.00 -1.71 0.00 0.00 55.69 53.52 3ijt s MET 52 Cb -0.11 -2.67 -0.14 0.00 2.01 0.00 0.00 34.83 33.92 3ijt s MET 52 CO -0.08 0.22 1.51 0.39 -0.01 0.00 0.00 175.02 177.04 3ijt n GLU 53 N -1.06 2.03 -2.87 2.03 -0.58 -0.29 -1.94 120.64 117.97 3ijt n GLU 53 Ca -0.02 0.73 -0.19 0.00 -0.42 0.00 0.00 57.16 57.26 3ijt n GLU 53 Cb 0.54 -2.45 0.03 0.00 -0.57 0.00 0.00 31.44 28.99 3ijt n GLU 53 CO 0.00 0.00 0.00 -0.25 -0.48 0.00 0.00 177.13 176.40 3ijt n ASP 54 N 2.98 -5.44 -3.84 1.62 8.00 -1.26 -5.00 116.55 113.60 3ijt n ASP 54 Ca 0.16 -0.23 -0.12 0.00 0.71 0.00 0.00 54.79 55.31 3ijt n ASP 54 Cb 0.29 -4.29 -0.10 0.00 -0.02 0.00 0.00 41.12 37.00 3ijt n ASP 54 CO 0.00 0.00 0.00 -0.04 -0.39 0.00 0.00 177.20 176.77 3ijt s MET 55 N -5.49 0.52 0.48 -1.24 -1.94 -0.82 -5.15 119.30 105.67 3ijt s MET 55 Ca 0.24 -0.33 -0.24 0.00 -1.71 0.00 0.00 55.69 53.65 3ijt s MET 55 Cb -0.11 0.22 -0.07 0.00 2.01 0.00 0.00 34.83 36.88 3ijt s MET 55 CO 0.30 -0.13 1.36 -2.14 -0.01 0.00 0.00 175.02 174.41 3ijt s PRO 56 N -1.33 3.53 0.47 2.03 0.02 -1.26 -4.47 135.00 133.99 3ijt s PRO 56 Ca -0.14 2.26 -0.23 0.00 0.02 0.00 0.00 61.00 62.91 3ijt s PRO 56 Cb -0.07 -2.50 -0.07 0.00 0.02 0.00 0.00 34.50 31.88 3ijt s PRO 56 CO 0.02 -0.89 1.16 -1.83 -0.33 0.00 0.00 177.00 175.14 3ijt s GLU 57 N -2.61 3.73 -0.05 5.54 -1.05 -1.26 -4.67 118.70 118.33 3ijt s GLU 57 Ca 0.64 1.76 0.04 0.00 -0.15 0.00 0.00 54.97 57.26 3ijt s GLU 57 Cb -0.40 -2.37 0.00 0.00 -0.44 0.00 0.00 34.13 30.91 3ijt s GLU 57 CO 0.50 -0.57 -0.16 -1.17 0.95 0.00 0.00 175.26 174.81 3ijt s LEU 58 N -3.08 1.86 0.35 1.83 2.96 0.18 -4.94 118.68 117.83 3ijt s LEU 58 Ca 0.64 -0.34 -0.26 0.00 -0.22 0.00 0.00 54.13 53.95 3ijt s LEU 58 Cb -0.28 -0.93 -0.09 0.00 0.50 0.00 0.00 46.19 45.39 3ijt s LEU 58 CO 0.34 0.12 1.10 0.00 -1.32 0.00 0.00 176.35 176.59 3ijt s ALA 59 N 0.21 3.23 0.05 5.97 0.00 -1.26 -1.51 121.76 128.44 3ijt s ALA 59 Ca -0.07 0.85 -0.02 0.00 0.00 0.00 0.00 51.96 52.72 3ijt s ALA 59 Cb -0.13 -3.32 -0.03 0.00 0.00 0.00 0.00 23.12 19.64 3ijt s ALA 59 CO 0.03 -0.28 0.01 -0.59 0.00 0.00 0.00 175.76 174.93 3ijt s PHE 60 N -1.40 0.41 -0.04 0.00 -0.12 -0.84 -4.40 117.98 111.60 3ijt s PHE 60 Ca 0.52 -0.88 0.04 0.00 -0.05 0.00 0.00 56.93 56.57 3ijt s PHE 60 Cb -0.28 -0.30 -0.00 0.00 -0.63 0.00 0.00 43.02 41.81 3ijt s PHE 60 CO 0.36 -0.37 -0.16 0.99 -0.05 0.00 0.00 175.22 175.98 3ijt s THR 61 N -3.46 1.36 -0.12 -4.49 2.01 -0.60 -1.08 115.64 109.26 3ijt s THR 61 Ca 0.03 -0.69 -0.29 0.00 0.31 0.00 0.00 61.69 61.04 3ijt s THR 61 Cb 0.04 -1.16 -0.02 0.00 0.01 0.00 0.00 72.50 71.37 3ijt s THR 61 CO -0.08 0.39 1.29 -0.76 -0.69 0.00 0.00 174.62 174.77 3ijt s LEU 62 N -0.03 4.22 -0.18 4.42 1.43 0.35 -0.78 118.68 128.11 3ijt s LEU 62 Ca -0.02 1.78 -0.10 0.00 -1.03 0.00 0.00 54.13 54.77 3ijt s LEU 62 Cb -0.10 -3.54 -0.22 0.00 0.03 0.00 0.00 46.19 42.35 3ijt s LEU 62 CO 0.01 -0.73 0.18 0.52 0.23 0.00 0.00 176.35 176.56 3ijt n VAL 63 N 5.17 1.66 -2.95 -1.59 0.31 0.11 -0.06 118.33 120.99 3ijt n VAL 63 Ca 0.13 -0.47 -0.15 0.00 -0.01 0.00 0.00 64.34 63.85 3ijt n VAL 63 Cb 0.45 -1.78 -0.01 0.00 -0.91 0.00 0.00 33.84 31.60 3ijt n VAL 63 CO 0.00 0.00 0.00 1.21 -1.32 0.00 0.00 176.83 176.72 3ijt n GLU 64 N -3.75 0.70 -2.43 5.55 2.13 -1.25 -4.58 120.64 117.00 3ijt n GLU 64 Ca -0.36 -2.38 -0.43 0.00 0.66 0.00 0.00 57.16 54.65 3ijt n GLU 64 Cb 0.94 -1.39 -0.02 0.00 0.27 0.00 0.00 31.44 31.24 3ijt n GLU 64 CO 0.00 0.00 0.00 0.08 -0.41 0.00 0.00 177.13 176.80 3ijt s VAL 65 N -0.01 4.28 -0.20 6.31 1.01 -1.26 -4.14 120.40 126.38 3ijt s VAL 65 Ca 0.33 1.53 -0.01 0.00 0.00 0.00 0.00 61.98 63.83 3ijt s VAL 65 Cb 0.18 -4.04 0.06 0.00 0.00 0.00 0.00 36.38 32.58 3ijt s VAL 65 CO -0.18 -0.19 -0.00 -0.13 0.00 0.00 0.00 175.10 174.60 3ijt s ARG 66 N 3.59 1.06 0.20 2.72 0.52 0.37 -4.59 118.95 122.82 3ijt s ARG 66 Ca 0.54 -0.62 -0.33 0.00 -0.52 0.00 0.00 55.73 54.81 3ijt s ARG 66 Cb -0.21 -2.25 -0.14 0.00 0.52 0.00 0.00 34.95 32.87 3ijt s ARG 66 CO 0.15 -0.60 1.48 -1.91 0.02 0.00 0.00 175.30 174.44 3ijt n GLU 67 N 4.90 2.04 -0.90 3.54 2.13 -1.26 -1.06 120.64 130.03 3ijt n GLU 67 Ca -0.10 0.73 0.00 0.00 0.66 0.00 0.00 57.16 58.45 3ijt n GLU 67 Cb 0.46 -2.44 0.00 0.00 0.27 0.00 0.00 31.44 29.74 3ijt n GLU 67 CO 0.00 0.00 0.00 0.09 -0.41 0.00 0.00 177.13 176.81 3ijt n ASN 68 N 2.70 -1.56 0.06 4.31 5.03 -1.26 -4.76 115.26 119.78 3ijt n ASN 68 Ca 0.14 0.00 0.00 0.00 0.87 0.00 0.00 54.58 55.59 3ijt n ASN 68 Cb 0.30 -1.06 0.00 0.00 -1.02 0.00 0.00 39.78 38.00 3ijt n ASN 68 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 3ijt n GLN 69 N -1.89 0.00 -3.50 3.52 6.02 -0.23 -4.78 117.38 116.52 3ijt n GLN 69 Ca 0.00 0.00 -0.12 0.00 -0.01 0.00 0.00 57.00 56.87 3ijt n GLN 69 Cb 0.06 -0.29 -0.03 0.00 1.02 0.00 0.00 30.24 31.00 3ijt n GLN 69 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 3ijt s PHE 71 N -2.52 -0.19 0.08 0.00 -0.12 -0.69 -0.48 117.98 114.05 3ijt s PHE 71 Ca -0.01 0.34 0.06 0.00 -0.05 0.00 0.00 56.93 57.28 3ijt s PHE 71 Cb -0.01 0.09 -0.03 0.00 -0.63 0.00 0.00 43.02 42.44 3ijt s PHE 71 CO -0.04 -0.34 -0.17 -1.12 -0.05 0.00 0.00 175.22 173.50 3ijt s SER 72 N -1.06 2.01 0.05 1.98 0.01 -1.26 -1.78 113.70 113.66 3ijt s SER 72 Ca -0.11 -0.62 0.05 0.00 1.31 0.00 0.00 55.95 56.58 3ijt s SER 72 Cb -0.05 -0.09 -0.02 0.00 0.21 0.00 0.00 66.02 66.06 3ijt s SER 72 CO 0.03 -0.01 -0.15 1.51 0.41 0.00 0.00 173.24 175.03 3ijt s ASP 73 N -1.72 1.80 -0.13 2.44 1.47 0.10 0.08 116.67 120.70 3ijt s ASP 73 Ca 0.02 -0.51 0.01 0.00 1.18 0.00 0.00 52.55 53.25 3ijt s ASP 73 Cb -0.10 -0.11 -0.00 0.00 -0.34 0.00 0.00 42.92 42.37 3ijt s ASP 73 CO 0.03 0.03 -0.17 -0.22 0.68 0.00 0.00 175.17 175.51 3ijt s LEU 74 N -1.30 2.43 0.01 2.11 2.96 0.04 -0.05 118.68 124.87 3ijt s LEU 74 Ca 0.02 -0.46 0.05 0.00 -0.22 0.00 0.00 54.13 53.51 3ijt s LEU 74 Cb -0.08 -1.53 -0.02 0.00 0.50 0.00 0.00 46.19 45.06 3ijt s LEU 74 CO 0.02 0.13 -0.14 0.42 -1.32 0.00 0.00 176.35 175.45 3ijt s THR 75 N 0.57 1.13 0.18 3.68 -4.23 -0.45 -1.56 115.64 114.95 3ijt s THR 75 Ca -0.10 -0.77 -0.28 0.00 -1.18 0.00 0.00 61.69 59.36 3ijt s THR 75 Cb -0.16 -0.97 -0.08 0.00 1.34 0.00 0.00 72.50 72.63 3ijt s THR 75 CO 0.04 0.19 0.88 0.00 -0.54 0.00 0.00 174.62 175.18 3ijt s ALA 76 N -0.54 3.36 0.26 3.99 0.00 -1.26 -0.37 121.76 127.20 3ijt s ALA 76 Ca 0.04 0.50 0.02 0.00 0.00 0.00 0.00 51.96 52.52 3ijt s ALA 76 Cb -0.06 -3.12 -0.04 0.00 0.00 0.00 0.00 23.12 19.89 3ijt s ALA 76 CO 0.00 0.19 0.15 0.95 0.00 0.00 0.00 175.76 177.05 3ijt s THR 77 N -0.88 0.21 0.43 0.00 -4.23 0.25 -4.90 115.64 106.51 3ijt s THR 77 Ca 0.40 -2.00 0.25 0.00 -1.18 0.00 0.00 61.69 59.16 3ijt s THR 77 Cb -0.24 -2.53 0.45 0.00 1.34 0.00 0.00 72.50 71.52 3ijt s THR 77 CO 0.29 0.00 1.71 -0.65 -0.54 0.00 0.00 174.62 175.43 3ijt h PRO 78 N 2.38 0.22 -0.75 3.99 0.11 -2.03 -0.57 132.00 135.35 3ijt h PRO 78 Ca -0.34 -0.01 -0.15 0.00 0.11 0.00 0.00 66.00 65.61 3ijt h PRO 78 Cb 1.25 -0.05 -0.09 0.00 0.11 0.00 0.00 31.00 32.22 3ijt h PRO 78 CO 0.52 0.15 0.19 1.19 -0.21 0.00 0.00 178.00 179.84 3ijt n PHE 79 N -4.62 2.13 -1.78 0.65 3.01 -1.26 -5.03 117.46 110.56 3ijt n PHE 79 Ca 0.31 -0.98 0.00 0.00 1.01 0.00 0.00 57.45 57.78 3ijt n PHE 79 Cb 1.15 -0.60 0.00 0.00 -0.01 0.00 0.00 39.48 40.02 3ijt n PHE 79 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3ijt n GLY 80 N 0.07 -1.74 3.66 1.37 0.00 -0.22 -4.84 105.19 103.48 3ijt n GLY 80 Ca 0.34 -1.71 -0.43 0.00 0.00 0.00 0.00 46.02 44.22 3ijt n GLY 80 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 3ijt s ASN 81 N -4.00 7.07 -0.18 1.61 0.02 -1.26 -0.58 114.94 117.62 3ijt s ASN 81 Ca 0.00 1.49 -0.19 0.00 -1.02 0.00 0.00 52.86 53.14 3ijt s ASN 81 Cb 0.00 -2.54 -0.03 0.00 0.02 0.00 0.00 41.25 38.70 3ijt s ASN 81 CO 0.00 -0.67 0.54 -0.69 0.02 0.00 0.00 177.10 176.30 3ijt s VAL 82 N 3.13 5.10 -0.27 1.60 1.01 0.50 -2.53 120.40 128.95 3ijt s VAL 82 Ca 0.48 1.02 -0.10 0.00 0.00 0.00 0.00 61.98 63.38 3ijt s VAL 82 Cb -0.17 -3.86 -0.04 0.00 0.00 0.00 0.00 36.38 32.30 3ijt s VAL 82 CO 0.10 0.19 0.15 -0.22 0.00 0.00 0.00 175.10 175.32 3ijt s LEU 83 N 1.48 3.86 -0.20 3.92 2.96 -0.58 -1.34 118.68 128.77 3ijt s LEU 83 Ca 0.26 -0.05 -0.06 0.00 -0.22 0.00 0.00 54.13 54.06 3ijt s LEU 83 Cb -0.16 -2.06 -0.03 0.00 0.50 0.00 0.00 46.19 44.45 3ijt s LEU 83 CO 0.10 -0.03 0.02 0.12 -1.32 0.00 0.00 176.35 175.24 3ijt s PHE 84 N 1.63 3.10 0.00 5.38 5.99 0.92 -1.92 117.98 133.08 3ijt s PHE 84 Ca 0.07 -0.29 0.07 0.00 0.00 0.00 0.00 56.93 56.78 3ijt s PHE 84 Cb -0.15 -2.09 -0.03 0.00 0.00 0.00 0.00 43.02 40.75 3ijt s PHE 84 CO 0.08 -0.13 -0.21 -1.21 -0.00 0.00 0.00 175.22 173.76 3ijt s GLU 85 N 0.84 2.15 -0.11 10.12 2.02 0.10 -0.72 118.70 133.10 3ijt s GLU 85 Ca 0.02 -0.92 -0.02 0.00 0.02 0.00 0.00 54.97 54.07 3ijt s GLU 85 Cb -0.14 -2.16 0.04 0.00 0.10 0.00 0.00 34.13 31.97 3ijt s GLU 85 CO 0.02 0.56 0.00 -1.01 0.02 0.00 0.00 175.26 174.86 3ijt s HIS 86 N -0.77 0.84 -0.04 1.61 3.76 -0.73 -0.66 115.29 119.30 3ijt s HIS 86 Ca 0.12 -0.40 0.06 0.00 -0.15 0.00 0.00 55.06 54.69 3ijt s HIS 86 Cb -0.10 -0.90 -0.01 0.00 1.11 0.00 0.00 32.58 32.68 3ijt s HIS 86 CO 0.02 -0.42 -0.21 -1.21 -0.85 0.00 0.00 174.74 172.07 3ijt s GLU 87 N 1.92 1.97 -0.32 1.40 2.02 0.35 -1.71 118.70 124.32 3ijt s GLU 87 Ca 0.03 -0.74 -0.11 0.00 0.02 0.00 0.00 54.97 54.17 3ijt s GLU 87 Cb -0.14 -1.76 -0.01 0.00 0.10 0.00 0.00 34.13 32.33 3ijt s GLU 87 CO -0.06 0.36 0.18 0.42 0.02 0.00 0.00 175.26 176.18 3ijt s ILE 88 N -0.21 4.83 0.03 -1.63 1.01 0.14 -0.68 121.20 124.69 3ijt s ILE 88 Ca 0.00 -0.37 0.02 0.00 0.00 0.00 0.00 60.65 60.31 3ijt s ILE 88 Cb -0.11 -3.48 -0.04 0.00 0.01 0.00 0.00 42.46 38.84 3ijt s ILE 88 CO 0.02 0.03 0.00 -0.76 0.00 0.00 0.00 174.94 174.22 3ijt s LEU 89 N 1.65 3.50 -0.20 2.97 2.01 0.64 -4.75 118.68 124.50 3ijt s LEU 89 Ca 0.05 -0.06 -0.11 0.00 0.01 0.00 0.00 54.13 54.02 3ijt s LEU 89 Cb -0.17 -2.08 -0.05 0.00 0.01 0.00 0.00 46.19 43.90 3ijt s LEU 89 CO 0.08 0.25 0.18 -1.61 1.01 0.00 0.00 176.35 176.25 3ijt s GLU 90 N -1.78 4.19 0.01 1.70 2.02 -1.26 0.55 118.70 124.12 3ijt s GLU 90 Ca 0.21 -0.15 -0.02 0.00 0.02 0.00 0.00 54.97 55.04 3ijt s GLU 90 Cb -0.12 -3.44 -0.04 0.00 0.10 0.00 0.00 34.13 30.63 3ijt s GLU 90 CO 0.13 0.24 0.18 -0.80 0.02 0.00 0.00 175.26 175.03 3ijt s ASN 91 N 0.50 6.32 0.56 -0.19 0.02 -0.43 -4.91 114.94 116.82 3ijt s ASN 91 Ca 0.10 0.31 0.27 0.00 -1.02 0.00 0.00 52.86 52.52 3ijt s ASN 91 Cb -0.12 -1.97 1.50 0.00 0.02 0.00 0.00 41.25 40.68 3ijt s ASN 91 CO 0.00 0.24 2.02 -0.65 0.02 0.00 0.00 177.10 178.73 3ijt h PRO 92 N 3.64 0.00 -0.04 -0.60 0.11 -1.99 -1.13 132.00 131.99 3ijt h PRO 92 Ca -0.48 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.63 3ijt h PRO 92 Cb 1.18 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.29 3ijt h PRO 92 CO 0.70 0.00 0.00 -0.40 -0.21 0.00 0.00 178.00 178.09 3ijt n ASP 93 N -4.05 0.43 0.00 -2.05 5.75 -1.26 -4.90 116.55 110.47 3ijt n ASP 93 Ca 0.06 -1.46 0.00 0.00 -0.01 0.00 0.00 54.79 53.38 3ijt n ASP 93 Cb 0.50 -0.02 0.00 0.00 -1.03 0.00 0.00 41.12 40.57 3ijt n ASP 93 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3ijt n GLY 94 N 0.89 2.96 3.68 6.12 0.00 -0.43 -5.07 105.19 113.35 3ijt n GLY 94 Ca 0.15 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.88 3ijt n GLY 94 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3ijt s THR 95 N -2.78 2.35 0.31 2.61 -4.23 -1.26 -4.83 115.64 107.80 3ijt s THR 95 Ca 0.00 0.11 0.07 0.00 -1.18 0.00 0.00 61.69 60.70 3ijt s THR 95 Cb 0.00 -2.54 -0.03 0.00 1.34 0.00 0.00 72.50 71.26 3ijt s THR 95 CO 0.00 -0.15 0.24 0.27 -0.54 0.00 0.00 174.62 174.44 3ijt s ILE 96 N -2.89 3.76 0.04 2.99 -4.36 -0.69 -1.32 121.20 118.73 3ijt s ILE 96 Ca 0.65 -1.43 0.07 0.00 -0.26 0.00 0.00 60.65 59.67 3ijt s ILE 96 Cb -0.19 -3.22 -0.03 0.00 1.25 0.00 0.00 42.46 40.27 3ijt s ILE 96 CO 0.58 -0.24 -0.18 -0.44 0.24 0.00 0.00 174.94 174.90 3ijt s SER 97 N -3.92 3.81 -0.24 4.36 0.01 0.19 -0.31 113.70 117.60 3ijt s SER 97 Ca 0.38 -0.43 -0.06 0.00 1.31 0.00 0.00 55.95 57.15 3ijt s SER 97 Cb -0.06 -0.61 -0.02 0.00 0.21 0.00 0.00 66.02 65.53 3ijt s SER 97 CO 0.25 0.25 0.04 -0.76 0.41 0.00 0.00 173.24 173.44 3ijt s LEU 98 N -1.45 3.32 -0.23 2.44 1.43 0.35 -0.26 118.68 124.28 3ijt s LEU 98 Ca 0.15 -0.23 -0.01 0.00 -1.03 0.00 0.00 54.13 53.00 3ijt s LEU 98 Cb -0.10 -1.88 0.02 0.00 0.03 0.00 0.00 46.19 44.26 3ijt s LEU 98 CO 0.05 -0.01 -0.10 -0.60 0.23 0.00 0.00 176.35 175.92 3ijt s ARG 99 N 1.48 2.94 -0.15 1.70 3.52 0.14 -1.12 118.95 127.47 3ijt s ARG 99 Ca 0.06 -0.89 -0.04 0.00 -0.13 0.00 0.00 55.73 54.73 3ijt s ARG 99 Cb -0.15 -2.88 -0.03 0.00 -1.56 0.00 0.00 34.95 30.34 3ijt s ARG 99 CO 0.02 -0.32 -0.03 -1.01 -0.81 0.00 0.00 175.30 173.15 3ijt s HIS 100 N 1.33 3.05 0.01 5.12 3.76 -0.50 -0.50 115.29 127.56 3ijt s HIS 100 Ca 0.02 -0.21 0.03 0.00 -0.15 0.00 0.00 55.06 54.75 3ijt s HIS 100 Cb -0.15 -1.94 -0.01 0.00 1.11 0.00 0.00 32.58 31.59 3ijt s HIS 100 CO -0.07 0.04 -0.10 -1.12 -0.85 0.00 0.00 174.74 172.65 3ijt s SER 101 N 0.18 1.17 -0.08 1.40 0.01 0.16 -1.35 113.70 115.19 3ijt s SER 101 Ca -0.01 -0.27 0.04 0.00 1.31 0.00 0.00 55.95 57.02 3ijt s SER 101 Cb -0.14 -0.10 0.00 0.00 0.21 0.00 0.00 66.02 66.00 3ijt s SER 101 CO 0.03 0.06 -0.21 0.68 0.41 0.00 0.00 173.24 174.21 3ijt s VAL 102 N -0.47 1.81 0.03 3.43 -7.23 -0.53 0.02 120.40 117.45 3ijt s VAL 102 Ca 0.02 -0.89 -0.01 0.00 -1.81 0.00 0.00 61.98 59.29 3ijt s VAL 102 Cb -0.05 -1.57 -0.02 0.00 0.56 0.00 0.00 36.38 35.30 3ijt s VAL 102 CO 0.00 0.51 -0.01 -0.94 -0.31 0.00 0.00 175.10 174.34 3ijt s SER 103 N 0.28 0.28 -0.43 4.85 1.04 -0.81 -1.45 113.70 117.46 3ijt s SER 103 Ca -0.14 -0.59 -0.15 0.00 0.48 0.00 0.00 55.95 55.55 3ijt s SER 103 Cb -0.16 0.13 0.04 0.00 0.10 0.00 0.00 66.02 66.13 3ijt s SER 103 CO 0.06 -0.38 0.34 -0.76 0.98 0.00 0.00 173.24 173.48 3ijt s LEU 104 N -1.81 5.25 0.20 2.42 1.43 -1.09 -1.53 118.68 123.54 3ijt s LEU 104 Ca -0.10 -1.01 0.14 0.00 -1.03 0.00 0.00 54.13 52.12 3ijt s LEU 104 Cb -0.06 -2.18 0.70 0.00 0.03 0.00 0.00 46.19 44.69 3ijt s LEU 104 CO -0.03 -0.52 0.76 0.41 0.23 0.00 0.00 176.35 177.21 3ijt n THR 105 N 5.19 -0.15 -3.59 5.49 -1.04 -1.05 -3.82 114.28 115.31 3ijt n THR 105 Ca -0.11 0.92 -0.04 0.00 -2.04 0.00 0.00 64.05 62.77 3ijt n THR 105 Cb 0.46 -1.50 -0.02 0.00 -1.82 0.00 0.00 70.33 67.45 3ijt n THR 105 CO 0.00 0.00 0.00 1.51 -0.64 0.00 0.00 175.07 175.94 3ijt s ASP 106 N -4.56 -0.16 0.00 8.00 1.47 -1.26 -4.18 116.67 115.98 3ijt s ASP 106 Ca -0.04 -0.01 0.00 0.00 1.18 0.00 0.00 52.55 53.68 3ijt s ASP 106 Cb 0.16 0.18 0.00 0.00 -0.34 0.00 0.00 42.92 42.91 3ijt s ASP 106 CO 0.39 -0.29 0.00 -0.24 0.68 0.00 0.00 175.17 175.71 3ijt n SER 107 N -0.14 0.00 -4.58 2.11 2.88 -1.02 -4.91 113.62 107.96 3ijt n SER 107 Ca -0.01 0.00 -0.26 0.00 -1.33 0.00 0.00 58.87 57.27 3ijt n SER 107 Cb 0.59 0.00 -0.07 0.00 -0.75 0.00 0.00 64.21 63.98 3ijt n SER 107 CO 0.00 0.00 0.00 -1.81 -1.23 0.00 0.00 175.04 172.00 3ijt s ASP 108 N 0.00 4.78 -0.20 -3.46 1.11 -1.26 -4.53 116.67 113.11 3ijt s ASP 108 Ca 0.00 -1.58 -0.05 0.00 0.18 0.00 0.00 52.55 51.10 3ijt s ASP 108 Cb 0.00 -2.59 0.01 0.00 1.07 0.00 0.00 42.92 41.41 3ijt s ASP 108 CO 0.00 -3.35 0.12 0.41 1.18 0.00 0.00 175.17 173.53 3ijt n THR 109 N 7.99 -0.51 -2.23 -1.27 -1.04 -1.26 -4.83 114.28 111.14 3ijt n THR 109 Ca 0.44 -0.08 -0.41 0.00 -2.04 0.00 0.00 64.05 61.97 3ijt n THR 109 Cb 0.47 -0.44 -0.03 0.00 -1.82 0.00 0.00 70.33 68.51 3ijt n THR 109 CO 0.00 0.00 0.00 -0.89 -0.64 0.00 0.00 175.07 173.54 3ijt s THR 110 N -4.00 2.96 0.49 12.58 2.01 -1.26 -4.90 115.64 123.52 3ijt s THR 110 Ca 0.06 0.97 0.17 0.00 0.31 0.00 0.00 61.69 63.20 3ijt s THR 110 Cb -0.04 -3.61 0.31 0.00 0.01 0.00 0.00 72.50 69.17 3ijt s THR 110 CO 0.17 0.23 2.07 1.05 -0.69 0.00 0.00 174.62 177.45 3ijt h GLU 111 N 3.53 0.14 0.00 4.92 9.09 -2.01 -1.86 114.58 128.39 3ijt h GLU 111 Ca -0.48 -0.01 -0.03 0.00 0.05 0.00 0.00 59.36 58.89 3ijt h GLU 111 Cb 1.22 -0.03 -0.00 0.00 -1.65 0.00 0.00 28.75 28.29 3ijt h GLU 111 CO 0.66 0.09 -1.15 0.39 0.05 0.00 0.00 179.01 179.05 3ijt n GLU 112 N -4.48 0.61 0.34 1.06 1.02 -1.26 -3.03 120.64 114.91 3ijt n GLU 112 Ca 0.03 0.11 -0.15 0.00 -0.02 0.00 0.00 57.16 57.13 3ijt n GLU 112 Cb 0.27 -1.80 -0.08 0.00 -0.02 0.00 0.00 31.44 29.82 3ijt n GLU 112 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3ijt h ALA 113 N 1.91 -0.90 -0.50 0.62 0.00 -1.73 -1.32 119.26 117.35 3ijt h ALA 113 Ca -0.03 -0.21 0.08 0.00 0.00 0.00 0.00 54.91 54.75 3ijt h ALA 113 Cb 1.09 0.35 -0.07 0.00 0.00 0.00 0.00 17.79 19.16 3ijt h ALA 113 CO 0.01 -0.88 0.11 1.25 0.00 0.00 0.00 179.25 179.74 3ijt h LEU 114 N -1.15 0.03 -2.09 0.00 5.85 -1.58 0.13 115.31 116.50 3ijt h LEU 114 Ca -0.09 0.09 -0.01 0.00 0.84 0.00 0.00 57.88 58.71 3ijt h LEU 114 Cb 0.72 0.11 -0.00 0.00 0.37 0.00 0.00 40.66 41.86 3ijt h LEU 114 CO 0.15 0.04 -0.03 0.00 -0.34 0.00 0.00 178.44 178.26 3ijt h ALA 115 N 1.38 1.76 0.11 1.25 0.00 -1.56 -0.79 119.26 121.42 3ijt h ALA 115 Ca 0.25 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.12 3ijt h ALA 115 Cb 0.33 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.12 3ijt h ALA 115 CO -0.32 0.04 -0.05 0.35 0.00 0.00 0.00 179.25 179.27 3ijt h PHE 116 N 0.00 -0.14 -0.62 0.00 3.57 0.42 -2.96 116.94 117.21 3ijt h PHE 116 Ca -0.00 -0.00 0.08 0.00 3.53 0.00 0.00 57.97 61.58 3ijt h PHE 116 Cb 0.07 0.05 -0.06 0.00 2.79 0.00 0.00 35.95 38.79 3ijt h PHE 116 CO 0.00 0.33 0.29 -0.07 -2.23 0.00 0.00 178.31 176.63 3ijt h LEU 117 N -0.70 0.36 -0.88 0.59 3.38 -0.81 -2.10 115.31 115.16 3ijt h LEU 117 Ca -0.02 0.06 0.11 0.00 0.09 0.00 0.00 57.88 58.12 3ijt h LEU 117 Cb 0.53 0.00 -0.08 0.00 0.09 0.00 0.00 40.66 41.20 3ijt h LEU 117 CO 0.02 0.22 0.51 0.11 0.09 0.00 0.00 178.44 179.39 3ijt h LYS 118 N 0.51 0.78 -0.29 1.13 1.57 -1.19 0.20 116.57 119.29 3ijt h LYS 118 Ca 0.30 -0.05 -0.12 0.00 -1.87 0.00 0.00 60.65 58.92 3ijt h LYS 118 Cb 0.30 -0.18 -0.00 0.00 0.08 0.00 0.00 32.23 32.43 3ijt h LYS 118 CO -0.25 0.52 -0.28 0.37 -0.57 0.00 0.00 179.45 179.24 3ijt h GLN 119 N 0.81 0.70 -0.69 3.15 5.75 -1.22 -0.52 115.11 123.09 3ijt h GLN 119 Ca 0.44 -0.37 -0.02 0.00 -0.15 0.00 0.00 58.65 58.55 3ijt h GLN 119 Cb 0.46 0.01 -0.03 0.00 1.07 0.00 0.00 27.48 28.99 3ijt h GLN 119 CO -0.28 0.98 0.37 0.82 -2.65 0.00 0.00 178.83 178.07 3ijt h ILE 120 N 0.45 1.22 0.00 2.39 2.04 -0.95 -2.88 117.51 119.77 3ijt h ILE 120 Ca 0.05 -0.56 0.00 0.00 1.00 0.00 0.00 64.86 65.35 3ijt h ILE 120 Cb 0.85 0.33 0.00 0.00 -0.74 0.00 0.00 36.82 37.26 3ijt h ILE 120 CO 0.07 0.24 0.00 0.33 0.00 0.00 0.00 178.15 178.79 3ijt n PHE 121 N -4.49 0.82 0.17 1.37 7.35 0.65 -3.71 117.46 119.62 3ijt n PHE 121 Ca 0.06 0.27 0.05 0.00 -0.76 0.00 0.00 57.45 57.06 3ijt n PHE 121 Cb 0.10 -0.94 0.48 0.00 0.35 0.00 0.00 39.48 39.47 3ijt n PHE 121 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 3ijt h ALA 122 N 2.44 1.68 0.00 3.13 0.00 -0.87 -2.17 119.26 123.48 3ijt h ALA 122 Ca 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 54.91 54.77 3ijt h ALA 122 Cb 0.57 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.30 3ijt h ALA 122 CO 0.00 0.24 -0.64 -0.25 0.00 0.00 0.00 179.25 178.59 3ijt n ASP 123 N -4.36 0.60 -0.01 0.00 8.00 -1.24 -4.47 116.55 115.08 3ijt n ASP 123 Ca -0.01 -0.08 -0.10 0.00 0.71 0.00 0.00 54.79 55.31 3ijt n ASP 123 Cb 0.21 0.30 -0.04 0.00 -0.02 0.00 0.00 41.12 41.57 3ijt n ASP 123 CO 0.00 0.00 0.00 0.58 -0.39 0.00 0.00 177.20 177.39 3ijt h VAL 124 N 0.00 0.90 -0.49 2.53 2.07 -1.58 -2.71 116.25 116.97 3ijt h VAL 124 Ca 0.00 -0.01 0.06 0.00 0.82 0.00 0.00 66.70 67.57 3ijt h VAL 124 Cb 0.65 0.87 -0.03 0.00 -1.52 0.00 0.00 31.29 31.26 3ijt h VAL 124 CO 0.00 0.01 0.33 -0.65 0.02 0.00 0.00 177.57 177.28 3ijt h PRO 125 N 0.03 0.41 -0.02 1.57 0.11 -1.78 -1.04 132.00 131.27 3ijt h PRO 125 Ca 0.06 -0.02 -0.00 0.00 0.11 0.00 0.00 66.00 66.14 3ijt h PRO 125 Cb 0.08 -0.09 -0.00 0.00 0.11 0.00 0.00 31.00 31.09 3ijt h PRO 125 CO -0.11 0.27 -0.01 1.49 -0.21 0.00 0.00 178.00 179.44 3ijt h GLU 126 N 0.42 0.04 -0.75 1.05 4.81 -1.79 -0.88 114.58 117.48 3ijt h GLU 126 Ca 0.22 -0.02 0.08 0.00 -0.13 0.00 0.00 59.36 59.51 3ijt h GLU 126 Cb 0.31 -0.00 -0.07 0.00 0.63 0.00 0.00 28.75 29.63 3ijt h GLU 126 CO -0.05 0.41 0.42 1.03 -0.73 0.00 0.00 179.01 180.08 3ijt h SER 127 N -0.33 0.60 -0.08 1.04 0.87 -1.14 0.45 113.55 114.95 3ijt h SER 127 Ca 0.00 0.04 -0.11 0.00 -1.23 0.00 0.00 61.79 60.49 3ijt h SER 127 Cb 0.40 -0.07 -0.01 0.00 -0.44 0.00 0.00 62.40 62.27 3ijt h SER 127 CO 0.00 0.36 -0.31 0.58 -0.53 0.00 0.00 176.83 176.94 3ijt h VAL 128 N 0.73 1.28 -0.78 2.23 2.07 -1.16 -2.50 116.25 118.12 3ijt h VAL 128 Ca 0.35 -1.40 0.02 0.00 0.82 0.00 0.00 66.70 66.50 3ijt h VAL 128 Cb 0.29 1.41 -0.04 0.00 -1.52 0.00 0.00 31.29 31.43 3ijt h VAL 128 CO -0.22 0.44 0.50 1.23 0.02 0.00 0.00 177.57 179.54 3ijt h GLY 129 N 1.04 1.11 0.98 2.17 0.00 0.08 -2.11 103.07 106.34 3ijt h GLY 129 Ca 0.06 -0.39 -0.09 0.00 0.00 0.00 0.00 47.33 46.91 3ijt h GLY 129 CO 0.06 0.35 -0.10 0.50 0.00 0.00 0.00 176.54 177.35 3ijt h LYS 130 N 1.00 0.76 -0.35 4.80 1.57 -0.69 -1.66 116.57 122.00 3ijt h LYS 130 Ca 0.30 -0.29 0.07 0.00 -1.87 0.00 0.00 60.65 58.85 3ijt h LYS 130 Cb -0.04 -0.04 -0.06 0.00 0.08 0.00 0.00 32.23 32.16 3ijt h LYS 130 CO -0.09 0.90 -0.03 -0.07 -0.57 0.00 0.00 179.45 179.59 3ijt h LEU 131 N 0.57 -0.21 -0.51 2.94 3.38 -1.34 -0.48 115.31 119.65 3ijt h LEU 131 Ca 0.10 0.09 0.02 0.00 0.09 0.00 0.00 57.88 58.18 3ijt h LEU 131 Cb 0.62 0.17 -0.03 0.00 0.09 0.00 0.00 40.66 41.51 3ijt h LEU 131 CO 0.04 -0.07 0.30 0.50 0.09 0.00 0.00 178.44 179.31 3ijt h LYS 132 N 0.06 0.59 -0.09 1.13 3.64 -1.01 0.32 116.57 121.21 3ijt h LYS 132 Ca 0.17 -0.04 -0.13 0.00 -1.27 0.00 0.00 60.65 59.38 3ijt h LYS 132 Cb 0.25 -0.13 -0.01 0.00 -0.41 0.00 0.00 32.23 31.92 3ijt h LYS 132 CO -0.32 0.39 -0.53 -0.56 -2.27 0.00 0.00 179.45 176.16 3ijt h GLN 133 N 0.61 0.26 -0.32 1.90 3.07 -1.02 -0.92 115.11 118.69 3ijt h GLN 133 Ca 0.20 -0.16 -0.15 0.00 0.09 0.00 0.00 58.65 58.64 3ijt h GLN 133 Cb 0.02 0.02 -0.00 0.00 0.08 0.00 0.00 27.48 27.59 3ijt h GLN 133 CO -0.09 0.73 -0.39 0.82 0.09 0.00 0.00 178.83 179.99 3ijt h ILE 134 N 0.20 1.29 0.00 1.86 2.04 -0.71 -3.10 117.51 119.09 3ijt h ILE 134 Ca 0.00 -1.57 -0.07 0.00 1.00 0.00 0.00 64.86 64.22 3ijt h ILE 134 Cb 1.00 1.55 -0.01 0.00 -0.74 0.00 0.00 36.82 38.62 3ijt h ILE 134 CO 0.08 0.51 -0.34 -0.07 0.00 0.00 0.00 178.15 178.34 3ijt h LEU 135 N 0.60 0.00 -1.44 1.44 3.38 -0.13 -3.01 115.31 116.14 3ijt h LEU 135 Ca 0.04 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.01 3ijt h LEU 135 Cb 0.98 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.73 3ijt h LEU 135 CO 0.09 0.34 0.00 -0.62 0.09 0.00 0.00 178.44 178.34 3ijt n GLU 136 N -3.55 1.95 0.00 1.13 1.02 -0.37 -4.79 120.64 116.02 3ijt n GLU 136 Ca -0.00 -1.42 0.10 0.00 -0.02 0.00 0.00 57.16 55.81 3ijt n GLU 136 Cb 0.47 -1.43 0.60 0.00 -0.02 0.00 0.00 31.44 31.07 3ijt n GLU 136 CO 0.00 0.00 0.00 2.41 1.18 0.00 0.00 177.13 180.72