#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3fji n PHE 1 N 0.00 0.00 -2.29 -1.40 7.35 -1.26 -5.01 117.46 114.85 3fji n PHE 1 Ca 0.00 -1.29 -0.43 0.00 -0.76 0.00 0.00 57.45 54.97 3fji n PHE 1 Cb 0.00 -0.22 -0.02 0.00 0.35 0.00 0.00 39.48 39.58 3fji n PHE 1 CO 0.00 0.00 0.00 -0.80 -0.76 0.00 0.00 176.76 175.20 3fji s ASN 2 N -3.00 6.64 0.18 -2.13 0.01 -1.26 -5.00 114.94 110.39 3fji s ASN 2 Ca 0.36 1.53 0.04 0.00 -0.71 0.00 0.00 52.86 54.08 3fji s ASN 2 Cb 0.36 -2.54 -0.04 0.00 0.41 0.00 0.00 41.25 39.44 3fji s ASN 2 CO -0.07 -1.05 0.22 -0.76 -1.51 0.00 0.00 177.10 173.93 3fji s LEU 3 N 4.40 4.06 0.58 0.60 1.43 -1.26 -0.46 118.68 128.03 3fji s LEU 3 Ca 0.62 -0.02 0.03 0.00 -1.03 0.00 0.00 54.13 53.73 3fji s LEU 3 Cb -0.22 -2.63 0.07 0.00 0.03 0.00 0.00 46.19 43.44 3fji s LEU 3 CO 0.24 0.03 0.81 -2.16 0.23 0.00 0.00 176.35 175.49 3fji s PRO 4 N -3.37 2.30 0.70 1.29 0.04 -1.26 -4.65 135.00 130.05 3fji s PRO 4 Ca 0.33 -1.11 -0.16 0.00 0.04 0.00 0.00 61.00 60.10 3fji s PRO 4 Cb -0.10 -2.52 0.02 0.00 0.04 0.00 0.00 34.50 31.95 3fji s PRO 4 CO 0.26 -0.88 1.26 -2.14 0.04 0.00 0.00 177.00 175.54 3fji s PRO 5 N -4.78 2.24 0.00 0.56 0.02 -1.26 -4.96 135.00 126.81 3fji s PRO 5 Ca 0.60 1.94 0.00 0.00 0.02 0.00 0.00 61.00 63.56 3fji s PRO 5 Cb -0.08 -1.82 0.00 0.00 0.02 0.00 0.00 34.50 32.62 3fji s PRO 5 CO 0.39 -1.80 0.00 0.41 -0.33 0.00 0.00 177.00 175.67 3fji n GLY 6 N 0.72 0.00 2.70 0.52 0.00 -1.26 -4.89 105.19 102.98 3fji n GLY 6 Ca 0.15 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 46.05 3fji n GLY 6 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3fji n ASN 7 N 0.00 -2.87 0.00 1.61 4.13 -1.26 -4.95 115.26 111.92 3fji n ASN 7 Ca 0.00 -0.45 0.00 0.00 1.68 0.00 0.00 54.58 55.81 3fji n ASN 7 Cb 0.00 -3.73 0.00 0.00 -1.54 0.00 0.00 39.78 34.51 3fji n ASN 7 CO 0.00 0.00 0.00 -1.22 0.28 0.00 0.00 177.26 176.32 3fji n TYR 8 N -3.05 0.00 0.02 3.10 4.01 -1.26 -4.80 117.16 115.17 3fji n TYR 8 Ca -0.16 0.00 -0.12 0.00 -0.16 0.00 0.00 57.90 57.46 3fji n TYR 8 Cb 0.61 0.00 -0.08 0.00 -0.31 0.00 0.00 39.34 39.56 3fji n TYR 8 CO 0.00 0.00 0.00 0.87 -0.46 0.00 0.00 176.86 177.27 3fji h LYS 9 N 0.00 0.02 -6.34 -0.72 1.57 -1.92 -3.45 116.57 105.73 3fji h LYS 9 Ca 0.00 -0.00 -0.66 0.00 -1.87 0.00 0.00 60.65 58.11 3fji h LYS 9 Cb 0.00 -0.00 -0.15 0.00 0.08 0.00 0.00 32.23 32.16 3fji h LYS 9 CO 0.00 0.16 -0.69 0.15 -0.57 0.00 0.00 179.45 178.50 3fji s LYS 10 N -5.63 2.50 0.23 3.15 1.02 -1.26 -5.09 119.74 114.65 3fji s LYS 10 Ca -0.14 -0.80 -0.30 0.00 0.02 0.00 0.00 55.97 54.75 3fji s LYS 10 Cb 0.05 -2.50 -0.09 0.00 -0.52 0.00 0.00 37.83 34.77 3fji s LYS 10 CO 0.67 0.57 1.34 -1.25 -0.92 0.00 0.00 175.35 175.76 3fji s PRO 11 N -1.86 4.36 0.20 -1.68 0.04 -1.26 -4.81 135.00 129.99 3fji s PRO 11 Ca 0.21 2.13 0.00 0.00 0.04 0.00 0.00 61.00 63.38 3fji s PRO 11 Cb -0.11 -3.16 0.00 0.00 0.04 0.00 0.00 34.50 31.27 3fji s PRO 11 CO 0.12 -0.28 0.00 1.33 0.04 0.00 0.00 177.00 178.21 3fji n VAL 12 N 2.35 0.00 -5.15 -0.36 0.24 -0.52 -4.04 118.33 110.84 3fji n VAL 12 Ca 0.06 -0.95 -0.32 0.00 -2.04 0.00 0.00 64.34 61.08 3fji n VAL 12 Cb 0.42 0.18 -0.17 0.00 -1.47 0.00 0.00 33.84 32.80 3fji n VAL 12 CO 0.00 0.00 0.00 -0.76 -2.14 0.00 0.00 176.83 173.93 3fji s LEU 13 N 0.00 2.19 -0.67 1.34 1.43 0.04 -1.60 118.68 121.41 3fji s LEU 13 Ca 0.00 -0.52 -0.22 0.00 -1.03 0.00 0.00 54.13 52.36 3fji s LEU 13 Cb -0.00 -1.44 0.07 0.00 0.03 0.00 0.00 46.19 44.85 3fji s LEU 13 CO 0.00 0.16 0.96 -0.76 0.23 0.00 0.00 176.35 176.95 3fji s LEU 14 N 0.32 4.46 -0.05 1.79 1.43 -1.26 -1.11 118.68 124.26 3fji s LEU 14 Ca -0.17 -1.07 -0.20 0.00 -1.03 0.00 0.00 54.13 51.66 3fji s LEU 14 Cb -0.18 -2.41 -0.05 0.00 0.03 0.00 0.00 46.19 43.59 3fji s LEU 14 CO 0.08 -1.41 0.57 -0.47 0.23 0.00 0.00 176.35 175.36 3fji s TYR 15 N 3.94 3.61 -0.28 0.29 5.04 -0.37 -2.03 117.35 127.54 3fji s TYR 15 Ca 0.22 1.11 -0.03 0.00 -2.44 0.00 0.00 57.07 55.93 3fji s TYR 15 Cb -0.17 -2.62 0.03 0.00 0.35 0.00 0.00 41.96 39.56 3fji s TYR 15 CO 0.09 0.26 0.00 0.00 -1.34 0.00 0.00 175.55 174.56 3fji h SER 17 N 8.08 0.43 -0.95 0.00 4.64 -1.81 0.78 113.55 124.72 3fji h SER 17 Ca -0.29 -0.04 0.14 0.00 -0.47 0.00 0.00 61.79 61.13 3fji h SER 17 Cb 1.10 -0.11 -0.15 0.00 -0.31 0.00 0.00 62.40 62.93 3fji h SER 17 CO 0.57 0.40 -0.39 -3.20 -0.87 0.00 0.00 176.83 173.35 3fji n ASN 18 N -4.40 -0.65 -0.09 4.97 5.15 -1.24 -2.77 115.26 116.24 3fji n ASN 18 Ca 0.02 1.66 0.02 0.00 -0.60 0.00 0.00 54.58 55.68 3fji n ASN 18 Cb 0.14 -0.37 0.03 0.00 -0.53 0.00 0.00 39.78 39.05 3fji n ASN 18 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 3fji n GLY 19 N -1.43 1.23 3.04 8.20 0.00 -1.20 -4.75 105.19 110.27 3fji n GLY 19 Ca 0.09 -0.22 -0.12 0.00 0.00 0.00 0.00 46.02 45.77 3fji n GLY 19 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3fji n GLY 20 N -0.46 -0.96 3.54 -0.02 0.00 0.26 -4.95 105.19 102.60 3fji n GLY 20 Ca 0.03 0.48 -0.25 0.00 0.00 0.00 0.00 46.02 46.28 3fji n GLY 20 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3fji s HIS 21 N -3.31 2.27 -0.16 1.61 3.76 -0.49 -4.49 115.29 114.48 3fji s HIS 21 Ca 0.37 -0.76 0.02 0.00 -0.15 0.00 0.00 55.06 54.53 3fji s HIS 21 Cb -0.05 -1.52 0.01 0.00 1.11 0.00 0.00 32.58 32.13 3fji s HIS 21 CO 0.66 0.29 -0.20 -0.06 -0.85 0.00 0.00 174.74 174.57 3fji s PHE 22 N -2.94 2.73 -0.08 1.40 0.08 -1.02 0.10 117.98 118.25 3fji s PHE 22 Ca 0.35 -1.48 -0.30 0.00 0.12 0.00 0.00 56.93 55.62 3fji s PHE 22 Cb 0.09 -1.87 -0.08 0.00 -0.57 0.00 0.00 43.02 40.58 3fji s PHE 22 CO 0.17 -0.70 2.07 -0.11 -0.10 0.00 0.00 175.22 176.54 3fji n LEU 23 N 4.35 3.70 -4.66 -0.37 7.94 -0.86 -2.35 117.00 124.74 3fji n LEU 23 Ca -0.20 0.64 -0.33 0.00 -1.11 0.00 0.00 56.01 55.00 3fji n LEU 23 Cb 0.51 -1.51 -0.09 0.00 0.53 0.00 0.00 43.42 42.85 3fji n LEU 23 CO 0.27 -0.17 -0.33 -0.60 -1.11 0.00 0.00 177.39 175.44 3fji s ARG 24 N 5.18 2.82 -0.29 1.96 3.52 0.30 -4.64 118.95 127.79 3fji s ARG 24 Ca 0.94 -0.55 0.02 0.00 -0.13 0.00 0.00 55.73 56.01 3fji s ARG 24 Cb -0.44 -2.68 0.08 0.00 -1.56 0.00 0.00 34.95 30.35 3fji s ARG 24 CO 0.41 0.65 0.01 0.42 -0.81 0.00 0.00 175.30 175.98 3fji s ILE 25 N -0.98 1.71 0.59 4.11 1.01 -0.59 -2.59 121.20 124.46 3fji s ILE 25 Ca 0.17 -1.69 -0.09 0.00 0.00 0.00 0.00 60.65 59.04 3fji s ILE 25 Cb -0.11 -2.12 -0.03 0.00 0.01 0.00 0.00 42.46 40.21 3fji s ILE 25 CO 0.06 -0.39 0.96 -0.76 0.00 0.00 0.00 174.94 174.82 3fji s LEU 26 N 1.24 3.28 0.37 2.97 1.43 -1.03 -4.76 118.68 122.19 3fji s LEU 26 Ca 0.03 1.18 0.08 0.00 -1.03 0.00 0.00 54.13 54.39 3fji s LEU 26 Cb -0.19 -4.14 0.80 0.00 0.03 0.00 0.00 46.19 42.69 3fji s LEU 26 CO -0.11 -0.88 1.94 -0.65 0.23 0.00 0.00 176.35 176.88 3fji h PRO 27 N -0.22 0.67 0.00 1.29 0.11 -2.00 -0.36 132.00 131.50 3fji h PRO 27 Ca -0.45 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.62 3fji h PRO 27 Cb 1.21 -0.15 0.00 0.00 0.11 0.00 0.00 31.00 32.17 3fji h PRO 27 CO 0.62 0.45 0.00 -0.40 -0.21 0.00 0.00 178.00 178.46 3fji n ASP 28 N -4.49 0.00 0.00 -2.05 5.75 -1.26 -4.88 116.55 109.62 3fji n ASP 28 Ca 0.12 0.01 0.00 0.00 -0.01 0.00 0.00 54.79 54.91 3fji n ASP 28 Cb 0.31 -0.31 0.00 0.00 -1.03 0.00 0.00 41.12 40.09 3fji n ASP 28 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3fji n GLY 29 N 0.80 0.43 3.72 6.12 0.00 -0.15 -4.95 105.19 111.17 3fji n GLY 29 Ca 0.11 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.71 3fji n GLY 29 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3fji s THR 30 N -2.14 3.20 -0.09 2.61 2.01 -1.26 -0.56 115.64 119.40 3fji s THR 30 Ca 0.00 0.88 -0.00 0.00 0.31 0.00 0.00 61.69 62.87 3fji s THR 30 Cb 0.00 -3.56 -0.03 0.00 0.01 0.00 0.00 72.50 68.92 3fji s THR 30 CO 0.00 0.08 -0.05 -0.69 -0.69 0.00 0.00 174.62 173.27 3fji s VAL 31 N 0.92 3.82 0.04 3.82 1.01 -1.26 -2.45 120.40 126.30 3fji s VAL 31 Ca 0.64 -0.42 -0.12 0.00 0.00 0.00 0.00 61.98 62.07 3fji s VAL 31 Cb -0.38 -2.59 0.04 0.00 0.00 0.00 0.00 36.38 33.46 3fji s VAL 31 CO 0.32 0.58 0.57 -0.90 0.00 0.00 0.00 175.10 175.67 3fji n ASP 32 N 2.49 -0.74 -4.65 3.32 5.75 -1.07 -4.53 116.55 117.12 3fji n ASP 32 Ca -0.18 -1.30 -0.25 0.00 -0.01 0.00 0.00 54.79 53.05 3fji n ASP 32 Cb 0.53 1.18 -0.08 0.00 -1.03 0.00 0.00 41.12 41.72 3fji n ASP 32 CO 0.00 0.00 0.00 -0.83 -0.11 0.00 0.00 177.20 176.26 3fji s GLY 33 N -2.94 1.68 -0.16 6.12 0.00 0.12 0.11 107.32 112.25 3fji s GLY 33 Ca 0.13 -1.51 -0.10 0.00 0.00 0.00 0.00 44.72 43.25 3fji s GLY 33 CO 0.01 -1.55 0.40 -1.08 0.00 0.00 0.00 173.10 170.88 3fji s THR 34 N -2.00 -0.02 -2.00 0.90 -1.32 -0.99 -4.81 115.64 105.40 3fji s THR 34 Ca 0.29 0.08 0.27 0.00 -1.21 0.00 0.00 61.69 61.12 3fji s THR 34 Cb -0.08 -0.59 0.76 0.00 -1.51 0.00 0.00 72.50 71.08 3fji s THR 34 CO 0.19 0.03 1.99 0.54 -2.21 0.00 0.00 174.62 175.16 3fji n ARG 35 N 4.09 0.91 -2.71 7.08 1.74 -1.26 -2.44 116.66 124.07 3fji n ARG 35 Ca -0.22 0.00 -0.42 0.00 -0.77 0.00 0.00 57.85 56.44 3fji n ARG 35 Cb 0.55 -1.46 -0.03 0.00 -1.02 0.00 0.00 32.46 30.50 3fji n ARG 35 CO 0.00 0.00 0.00 0.34 -1.52 0.00 0.00 177.63 176.45 3fji s ASP 36 N -1.92 6.25 0.37 0.55 3.68 -1.26 -4.86 116.67 119.48 3fji s ASP 36 Ca 0.40 -0.49 0.27 0.00 2.13 0.00 0.00 52.55 54.86 3fji s ASP 36 Cb 0.18 -2.49 0.96 0.00 -1.45 0.00 0.00 42.92 40.13 3fji s ASP 36 CO 0.31 -1.52 1.79 -0.09 0.13 0.00 0.00 175.17 175.79 3fji h ARG 37 N 9.64 0.00 -0.21 4.34 2.43 -2.01 -2.34 114.38 126.23 3fji h ARG 37 Ca -0.27 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 58.90 3fji h ARG 37 Cb 1.06 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.61 3fji h ARG 37 CO 1.19 0.00 0.00 -1.13 -1.51 0.00 0.00 179.97 178.52 3fji n SER 38 N -2.66 1.42 -4.77 -3.80 3.41 -1.26 -4.89 113.62 101.08 3fji n SER 38 Ca 0.03 -1.82 -0.39 0.00 -0.26 0.00 0.00 58.87 56.42 3fji n SER 38 Cb 0.34 -0.14 0.01 0.00 -0.26 0.00 0.00 64.21 64.17 3fji n SER 38 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 3fji s ASP 39 N -1.29 5.99 0.32 4.04 -1.08 -0.88 -4.92 116.67 118.85 3fji s ASP 39 Ca 0.25 2.78 0.24 0.00 -0.52 0.00 0.00 52.55 55.30 3fji s ASP 39 Cb 0.13 -2.64 0.41 0.00 -1.46 0.00 0.00 42.92 39.36 3fji s ASP 39 CO 0.19 -1.08 1.55 -0.61 0.52 0.00 0.00 175.17 175.74 3fji h GLN 40 N 2.36 0.00 -0.76 4.34 4.15 -1.90 -3.35 115.11 119.95 3fji h GLN 40 Ca -0.50 0.00 -0.49 0.00 0.77 0.00 0.00 58.65 58.43 3fji h GLN 40 Cb 1.26 0.00 -0.28 0.00 0.21 0.00 0.00 27.48 28.67 3fji h GLN 40 CO 0.61 0.00 0.12 0.72 -1.93 0.00 0.00 178.83 178.35 3fji n HIS 41 N -2.75 2.50 0.24 3.99 8.25 -1.26 -4.44 115.22 121.76 3fji n HIS 41 Ca 0.04 -2.29 0.03 0.00 -0.26 0.00 0.00 57.72 55.23 3fji n HIS 41 Cb 0.50 -0.83 -0.02 0.00 1.12 0.00 0.00 29.99 30.76 3fji n HIS 41 CO 0.00 0.00 0.00 0.44 0.64 0.00 0.00 176.34 177.42 3fji n ILE 42 N -0.95 0.00 -2.37 1.59 -5.35 -1.26 -1.54 119.36 109.48 3fji n ILE 42 Ca 0.49 -0.41 -0.43 0.00 -0.27 0.00 0.00 62.75 62.14 3fji n ILE 42 Cb 0.97 1.03 -0.02 0.00 -1.74 0.00 0.00 39.64 39.87 3fji n ILE 42 CO 0.00 0.00 0.00 -1.10 -1.76 0.00 0.00 176.55 173.69 3fji s GLN 43 N -1.26 4.17 -0.03 6.28 1.11 -1.26 -4.49 119.66 124.17 3fji s GLN 43 Ca 0.03 1.65 0.07 0.00 0.01 0.00 0.00 55.36 57.13 3fji s GLN 43 Cb 0.04 -3.81 -0.02 0.00 -1.01 0.00 0.00 33.01 28.21 3fji s GLN 43 CO 0.18 -0.80 -0.26 -0.51 0.01 0.00 0.00 175.29 173.92 3fji s LEU 44 N 3.73 2.05 -0.39 2.90 1.43 -0.63 -2.01 118.68 125.78 3fji s LEU 44 Ca 0.57 -0.48 -0.05 0.00 -1.03 0.00 0.00 54.13 53.15 3fji s LEU 44 Cb -0.22 -1.34 0.09 0.00 0.03 0.00 0.00 46.19 44.74 3fji s LEU 44 CO 0.18 0.30 0.18 -1.58 0.23 0.00 0.00 176.35 175.65 3fji s GLN 45 N -0.48 2.29 0.38 1.70 2.00 0.28 -1.44 119.66 124.38 3fji s GLN 45 Ca 0.06 -1.59 -0.20 0.00 -2.00 0.00 0.00 55.36 51.63 3fji s GLN 45 Cb -0.11 -3.57 -0.10 0.00 0.80 0.00 0.00 33.01 30.03 3fji s GLN 45 CO 0.00 -0.94 0.88 -0.51 -0.50 0.00 0.00 175.29 174.22 3fji s LEU 46 N 1.26 4.04 -0.07 3.68 1.02 -1.25 -2.62 118.68 124.74 3fji s LEU 46 Ca 0.04 1.59 -0.05 0.00 0.02 0.00 0.00 54.13 55.73 3fji s LEU 46 Cb -0.22 -4.31 0.03 0.00 0.02 0.00 0.00 46.19 41.70 3fji s LEU 46 CO -0.02 -0.27 0.17 -0.94 0.02 0.00 0.00 176.35 175.32 3fji s SER 47 N -2.11 -0.16 -0.44 2.29 1.04 -0.97 -4.76 113.70 108.59 3fji s SER 47 Ca 0.58 0.35 -0.25 0.00 0.48 0.00 0.00 55.95 57.10 3fji s SER 47 Cb -0.11 0.30 0.02 0.00 0.10 0.00 0.00 66.02 66.34 3fji s SER 47 CO 0.16 -0.10 0.91 0.00 0.98 0.00 0.00 173.24 175.19 3fji s ALA 48 N 0.56 3.27 -0.21 5.32 0.00 -1.26 -0.89 121.76 128.55 3fji s ALA 48 Ca -0.04 -0.74 0.17 0.00 0.00 0.00 0.00 51.96 51.35 3fji s ALA 48 Cb -0.05 -3.61 0.07 0.00 0.00 0.00 0.00 23.12 19.53 3fji s ALA 48 CO -0.03 -1.96 1.35 1.49 0.00 0.00 0.00 175.76 176.61 3fji h GLU 49 N 8.96 0.00 -2.32 0.00 4.57 -1.51 -3.47 114.58 120.81 3fji h GLU 49 Ca -0.24 0.00 0.11 0.00 -1.18 0.00 0.00 59.36 58.05 3fji h GLU 49 Cb 1.08 0.00 -0.14 0.00 -0.16 0.00 0.00 28.75 29.52 3fji h GLU 49 CO 1.01 0.35 0.48 0.45 -1.18 0.00 0.00 179.01 180.12 3fji s SER 50 N -6.24 -0.35 -0.60 1.04 0.15 -1.20 -5.00 113.70 101.50 3fji s SER 50 Ca 0.03 -0.04 -0.27 0.00 0.70 0.00 0.00 55.95 56.37 3fji s SER 50 Cb 0.07 0.41 -0.10 0.00 -1.71 0.00 0.00 66.02 64.69 3fji s SER 50 CO 0.75 -0.67 2.47 0.52 1.20 0.00 0.00 173.24 177.51 3fji n VAL 51 N -0.28 -0.07 0.00 4.45 0.31 -1.26 -0.41 118.33 121.07 3fji n VAL 51 Ca -0.09 -0.64 0.00 0.00 -0.01 0.00 0.00 64.34 63.60 3fji n VAL 51 Cb 0.62 -2.33 0.00 0.00 -0.91 0.00 0.00 33.84 31.22 3fji n VAL 51 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 3fji n GLY 52 N 6.12 2.35 3.72 2.92 0.00 -1.26 -5.06 105.19 113.98 3fji n GLY 52 Ca 0.43 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 46.10 3fji n GLY 52 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3fji s GLU 53 N -0.61 3.41 0.24 1.61 2.02 0.45 0.98 118.70 126.80 3fji s GLU 53 Ca 0.00 -0.32 0.01 0.00 0.02 0.00 0.00 54.97 54.68 3fji s GLU 53 Cb 0.00 -3.02 -0.05 0.00 0.10 0.00 0.00 34.13 31.16 3fji s GLU 53 CO 0.00 0.59 0.11 0.14 0.02 0.00 0.00 175.26 176.12 3fji s VAL 54 N -0.54 0.38 -0.12 2.63 -7.23 0.01 -1.24 120.40 114.30 3fji s VAL 54 Ca 0.10 -2.00 0.01 0.00 -1.81 0.00 0.00 61.98 58.29 3fji s VAL 54 Cb -0.12 -2.60 0.02 0.00 0.56 0.00 0.00 36.38 34.24 3fji s VAL 54 CO 0.02 0.00 -0.15 -0.31 -0.31 0.00 0.00 175.10 174.35 3fji s TYR 55 N -3.88 2.01 -0.49 2.82 2.02 -0.07 -2.65 117.35 117.11 3fji s TYR 55 Ca 0.38 -0.99 -0.13 0.00 -0.37 0.00 0.00 57.07 55.96 3fji s TYR 55 Cb 0.08 -1.46 0.11 0.00 -0.40 0.00 0.00 41.96 40.29 3fji s TYR 55 CO 0.13 -0.52 0.41 0.42 -1.57 0.00 0.00 175.55 174.43 3fji s ILE 56 N 1.09 4.84 -0.07 2.71 1.09 -1.26 -2.30 121.20 127.30 3fji s ILE 56 Ca -0.04 -1.48 0.02 0.00 -1.10 0.00 0.00 60.65 58.05 3fji s ILE 56 Cb -0.14 -4.06 -0.02 0.00 -1.06 0.00 0.00 42.46 37.17 3fji s ILE 56 CO -0.03 -0.75 -0.13 -0.75 -0.10 0.00 0.00 174.94 173.18 3fji s LYS 57 N 1.52 2.69 0.15 2.79 2.20 -1.08 -0.22 119.74 127.80 3fji s LYS 57 Ca 0.04 -0.67 -0.30 0.00 -0.36 0.00 0.00 55.97 54.68 3fji s LYS 57 Cb -0.27 -2.46 -0.07 0.00 -1.51 0.00 0.00 37.83 33.52 3fji s LYS 57 CO 0.03 0.57 1.18 0.45 -0.36 0.00 0.00 175.35 177.21 3fji s SER 58 N -0.57 7.12 -0.01 1.43 0.15 -0.43 0.99 113.70 122.39 3fji s SER 58 Ca 0.08 2.15 0.04 0.00 0.70 0.00 0.00 55.95 58.92 3fji s SER 58 Cb -0.11 -2.60 0.14 0.00 -1.71 0.00 0.00 66.02 61.74 3fji s SER 58 CO 0.01 -0.36 1.07 0.35 1.20 0.00 0.00 173.24 175.51 3fji n THR 59 N 2.83 0.25 0.02 6.45 -2.24 -0.85 -1.31 114.28 119.42 3fji n THR 59 Ca 0.05 -0.21 -0.02 0.00 -2.27 0.00 0.00 64.05 61.60 3fji n THR 59 Cb 0.45 0.03 -0.01 0.00 -2.10 0.00 0.00 70.33 68.71 3fji n THR 59 CO 0.00 0.00 0.00 1.21 -0.57 0.00 0.00 175.07 175.71 3fji n GLU 60 N -0.03 0.06 0.03 -0.78 4.07 -1.26 -4.79 120.64 117.94 3fji n GLU 60 Ca 0.05 0.02 0.11 0.00 -0.06 0.00 0.00 57.16 57.29 3fji n GLU 60 Cb 0.17 -0.60 0.07 0.00 -0.06 0.00 0.00 31.44 31.02 3fji n GLU 60 CO 0.00 0.00 0.00 0.25 -0.06 0.00 0.00 177.13 177.32 3fji n THR 61 N -3.47 0.17 -1.30 6.31 -2.24 -1.26 -4.95 114.28 107.54 3fji n THR 61 Ca -0.03 -0.20 -0.10 0.00 -2.27 0.00 0.00 64.05 61.45 3fji n THR 61 Cb 0.19 0.20 -0.04 0.00 -2.10 0.00 0.00 70.33 68.58 3fji n THR 61 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3fji n GLY 62 N 1.39 1.10 3.80 3.38 0.00 -0.43 -4.98 105.19 109.45 3fji n GLY 62 Ca 0.03 -0.21 -0.38 0.00 0.00 0.00 0.00 46.02 45.46 3fji n GLY 62 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3fji s GLN 63 N -2.70 4.36 0.01 1.61 -0.21 -1.26 -4.72 119.66 116.76 3fji s GLN 63 Ca 0.00 0.95 -0.13 0.00 0.02 0.00 0.00 55.36 56.20 3fji s GLN 63 Cb 0.00 -3.10 -0.06 0.00 1.00 0.00 0.00 33.01 30.86 3fji s GLN 63 CO 0.00 0.51 0.39 0.71 -2.12 0.00 0.00 175.29 174.78 3fji s TYR 64 N -1.30 3.69 0.49 0.91 1.51 0.15 -1.31 117.35 121.48 3fji s TYR 64 Ca 0.37 0.92 -0.21 0.00 -1.01 0.00 0.00 57.07 57.14 3fji s TYR 64 Cb -0.20 -2.23 -0.07 0.00 -0.11 0.00 0.00 41.96 39.35 3fji s TYR 64 CO 0.23 0.62 1.10 -1.17 -1.11 0.00 0.00 175.55 175.22 3fji s LEU 65 N -1.28 3.89 0.26 -1.29 2.96 0.69 -0.41 118.68 123.50 3fji s LEU 65 Ca 0.25 2.13 -0.20 0.00 -0.22 0.00 0.00 54.13 56.09 3fji s LEU 65 Cb -0.16 -4.44 0.02 0.00 0.50 0.00 0.00 46.19 42.11 3fji s LEU 65 CO 0.14 -0.94 0.67 0.00 -1.32 0.00 0.00 176.35 174.90 3fji s ALA 66 N -1.75 -1.15 -0.10 5.97 0.00 -0.73 -4.46 121.76 119.55 3fji s ALA 66 Ca 0.67 -0.27 -0.02 0.00 0.00 0.00 0.00 51.96 52.34 3fji s ALA 66 Cb -0.23 0.88 0.03 0.00 0.00 0.00 0.00 23.12 23.80 3fji s ALA 66 CO 0.27 -0.98 0.00 1.41 0.00 0.00 0.00 175.76 176.46 3fji s MET 67 N -3.91 0.69 1.09 0.00 1.75 -0.77 -0.97 119.30 117.18 3fji s MET 67 Ca 0.11 -0.01 -0.15 0.00 -1.25 0.00 0.00 55.69 54.39 3fji s MET 67 Cb -0.05 -1.21 0.23 0.00 2.84 0.00 0.00 34.83 36.65 3fji s MET 67 CO 0.04 -0.36 1.10 0.16 -0.65 0.00 0.00 175.02 175.32 3fji s ASP 68 N 1.93 1.84 0.00 1.11 -4.77 0.18 -4.85 116.67 112.11 3fji s ASP 68 Ca 0.04 0.94 0.06 0.00 -3.30 0.00 0.00 52.55 50.29 3fji s ASP 68 Cb -0.13 -1.43 0.32 0.00 -1.09 0.00 0.00 42.92 40.59 3fji s ASP 68 CO -0.06 -3.59 1.04 1.07 0.70 0.00 0.00 175.17 174.33 3fji n THR 69 N -4.45 0.88 0.99 2.11 5.66 -1.26 -1.36 114.28 116.84 3fji n THR 69 Ca 0.08 0.22 0.11 0.00 -3.05 0.00 0.00 64.05 61.41 3fji n THR 69 Cb 0.58 -1.12 -0.02 0.00 -1.55 0.00 0.00 70.33 68.23 3fji n THR 69 CO 0.00 0.00 0.00 0.47 -3.05 0.00 0.00 175.07 172.49 3fji n ASP 70 N -1.28 1.90 0.00 1.09 8.00 -1.26 -4.96 116.55 120.05 3fji n ASP 70 Ca 0.03 -1.45 0.00 0.00 0.71 0.00 0.00 54.79 54.08 3fji n ASP 70 Cb 0.05 0.54 0.00 0.00 -0.02 0.00 0.00 41.12 41.69 3fji n ASP 70 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3fji n GLY 71 N 1.42 0.80 3.82 0.44 0.00 -0.47 -4.65 105.19 106.56 3fji n GLY 71 Ca 0.08 -0.04 -0.36 0.00 0.00 0.00 0.00 46.02 45.70 3fji n GLY 71 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3fji s LEU 72 N 0.00 4.34 0.37 0.99 1.43 -1.26 0.04 118.68 124.59 3fji s LEU 72 Ca 0.00 0.45 -0.16 0.00 -1.03 0.00 0.00 54.13 53.38 3fji s LEU 72 Cb 0.00 -2.14 -0.09 0.00 0.03 0.00 0.00 46.19 43.99 3fji s LEU 72 CO 0.00 0.32 0.82 -0.76 0.23 0.00 0.00 176.35 176.96 3fji s LEU 73 N -0.53 3.98 0.10 1.79 1.43 -1.26 -0.65 118.68 123.54 3fji s LEU 73 Ca 0.14 1.41 -0.25 0.00 -1.03 0.00 0.00 54.13 54.40 3fji s LEU 73 Cb -0.12 -4.24 0.07 0.00 0.03 0.00 0.00 46.19 41.92 3fji s LEU 73 CO 0.03 -0.29 0.61 -0.72 0.23 0.00 0.00 176.35 176.21 3fji s TYR 74 N -2.12 -0.56 0.26 0.29 1.13 -0.14 -4.54 117.35 111.68 3fji s TYR 74 Ca 0.57 0.52 -0.19 0.00 -1.41 0.00 0.00 57.07 56.56 3fji s TYR 74 Cb -0.10 0.50 -0.09 0.00 -1.10 0.00 0.00 41.96 41.18 3fji s TYR 74 CO 0.18 -0.78 0.75 0.20 -2.51 0.00 0.00 175.55 173.40 3fji s GLY 75 N -2.33 2.55 -0.04 5.49 0.00 0.27 -1.77 107.32 111.50 3fji s GLY 75 Ca -0.02 0.17 -0.01 0.00 0.00 0.00 0.00 44.72 44.86 3fji s GLY 75 CO -0.07 0.50 0.06 -0.45 0.00 0.00 0.00 173.10 173.14 3fji s SER 76 N -1.82 0.38 -0.01 1.64 0.15 0.45 -4.81 113.70 109.68 3fji s SER 76 Ca 0.47 0.10 -0.21 0.00 0.70 0.00 0.00 55.95 57.02 3fji s SER 76 Cb -0.15 -0.03 -0.23 0.00 -1.71 0.00 0.00 66.02 63.90 3fji s SER 76 CO 0.20 -0.17 1.09 1.56 1.20 0.00 0.00 173.24 177.12 3fji h GLN 77 N 7.67 0.36 -5.99 5.44 1.08 -1.87 0.44 115.11 122.24 3fji h GLN 77 Ca -0.34 -0.38 -0.60 0.00 -1.45 0.00 0.00 58.65 55.88 3fji h GLN 77 Cb 1.12 0.11 -0.10 0.00 -0.05 0.00 0.00 27.48 28.56 3fji h GLN 77 CO 0.36 1.06 0.54 0.95 -0.95 0.00 0.00 178.83 180.79 3fji s THR 78 N -3.21 4.64 -0.38 -0.54 -4.23 -1.26 -4.80 115.64 105.86 3fji s THR 78 Ca -0.14 1.15 -0.28 0.00 -1.18 0.00 0.00 61.69 61.24 3fji s THR 78 Cb 0.03 -4.29 -0.03 0.00 1.34 0.00 0.00 72.50 69.55 3fji s THR 78 CO 0.80 -0.48 1.92 -2.16 -0.54 0.00 0.00 174.62 174.17 3fji s PRO 79 N 3.33 3.06 0.00 3.99 0.04 -1.26 -4.96 135.00 139.20 3fji s PRO 79 Ca 0.36 1.34 0.00 0.00 0.04 0.00 0.00 61.00 62.75 3fji s PRO 79 Cb -0.12 -4.29 0.00 0.00 0.04 0.00 0.00 34.50 30.12 3fji s PRO 79 CO 0.17 -2.19 0.00 0.27 0.04 0.00 0.00 177.00 175.29 3fji n ASN 80 N 11.47 0.60 0.11 6.66 0.23 -1.26 -5.04 115.26 128.04 3fji n ASN 80 Ca 0.25 -0.07 0.12 0.00 -0.53 0.00 0.00 54.58 54.34 3fji n ASN 80 Cb 0.48 0.00 0.13 0.00 -2.08 0.00 0.00 39.78 38.31 3fji n ASN 80 CO 0.00 0.00 0.00 1.05 -0.93 0.00 0.00 177.26 177.38 3fji h GLU 81 N 0.00 0.00 -0.67 -3.83 4.11 -2.02 -3.32 114.58 108.85 3fji h GLU 81 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.43 3fji h GLU 81 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 3fji h GLU 81 CO 0.00 0.00 0.00 0.39 0.07 0.00 0.00 179.01 179.47 3fji n GLU 82 N -2.52 0.99 -0.09 1.06 1.02 -1.26 -3.54 120.64 116.30 3fji n GLU 82 Ca 0.02 0.00 -0.08 0.00 -0.02 0.00 0.00 57.16 57.08 3fji n GLU 82 Cb 0.50 -1.34 -0.16 0.00 -0.02 0.00 0.00 31.44 30.42 3fji n GLU 82 CO 0.00 0.00 0.00 -0.89 1.18 0.00 0.00 177.13 177.42 3fji n ILE 83 N -0.16 1.29 -2.06 -3.67 5.41 -1.25 -1.85 119.36 117.08 3fji n ILE 83 Ca 0.00 -0.83 -0.41 0.00 1.00 0.00 0.00 62.75 62.51 3fji n ILE 83 Cb 0.17 -0.44 -0.03 0.00 -0.71 0.00 0.00 39.64 38.64 3fji n ILE 83 CO 0.00 0.00 0.00 -0.76 0.00 0.00 0.00 176.55 175.79 3fji s LEU 84 N -5.43 4.39 0.04 1.39 1.43 -1.23 -4.69 118.68 114.58 3fji s LEU 84 Ca -0.10 2.59 0.05 0.00 -1.03 0.00 0.00 54.13 55.64 3fji s LEU 84 Cb 0.07 -3.62 -0.02 0.00 0.03 0.00 0.00 46.19 42.65 3fji s LEU 84 CO 0.84 -0.67 -0.14 -0.36 0.23 0.00 0.00 176.35 176.25 3fji s PHE 85 N 0.15 1.22 -0.49 0.29 0.08 -1.09 -2.19 117.98 115.95 3fji s PHE 85 Ca 0.60 -0.36 -0.19 0.00 0.12 0.00 0.00 56.93 57.10 3fji s PHE 85 Cb -0.41 -0.72 0.05 0.00 -0.57 0.00 0.00 43.02 41.38 3fji s PHE 85 CO 0.41 0.03 0.60 -0.51 -0.10 0.00 0.00 175.22 175.65 3fji s LEU 86 N -1.17 4.95 0.04 -0.37 1.43 0.66 -0.81 118.68 123.41 3fji s LEU 86 Ca 0.01 -0.87 -0.30 0.00 -1.03 0.00 0.00 54.13 51.95 3fji s LEU 86 Cb -0.08 -2.45 -0.04 0.00 0.03 0.00 0.00 46.19 43.65 3fji s LEU 86 CO 0.01 -0.84 0.97 -0.70 0.23 0.00 0.00 176.35 176.02 3fji s GLU 87 N 2.55 4.60 0.02 1.70 2.12 0.28 -1.92 118.70 128.05 3fji s GLU 87 Ca 0.15 1.42 -0.07 0.00 0.36 0.00 0.00 54.97 56.82 3fji s GLU 87 Cb -0.19 -3.43 -0.00 0.00 0.26 0.00 0.00 34.13 30.77 3fji s GLU 87 CO 0.12 0.05 0.14 1.03 -0.54 0.00 0.00 175.26 176.06 3fji s ARG 88 N 0.64 0.57 0.41 4.30 1.81 0.02 -4.79 118.95 121.92 3fji s ARG 88 Ca 0.50 -0.55 -0.20 0.00 -1.72 0.00 0.00 55.73 53.75 3fji s ARG 88 Cb -0.22 0.23 -0.11 0.00 -0.45 0.00 0.00 34.95 34.41 3fji s ARG 88 CO 0.28 -0.15 0.92 -1.17 -0.68 0.00 0.00 175.30 174.51 3fji s LEU 89 N -1.76 3.97 -0.01 2.53 2.96 0.39 -0.18 118.68 126.57 3fji s LEU 89 Ca -0.10 1.65 -0.03 0.00 -0.22 0.00 0.00 54.13 55.43 3fji s LEU 89 Cb -0.04 -4.47 0.00 0.00 0.50 0.00 0.00 46.19 42.18 3fji s LEU 89 CO -0.01 -0.33 0.08 -0.70 -1.32 0.00 0.00 176.35 174.06 3fji s GLU 90 N -3.12 0.24 -1.54 1.98 2.56 0.63 -4.81 118.70 114.63 3fji s GLU 90 Ca 0.61 -0.15 -0.15 0.00 0.00 0.00 0.00 54.97 55.27 3fji s GLU 90 Cb -0.09 0.10 0.12 0.00 2.00 0.00 0.00 34.13 36.26 3fji s GLU 90 CO 0.14 -0.04 0.73 0.39 -0.56 0.00 0.00 175.26 175.92 3fji n GLU 91 N 2.37 -3.59 -0.13 4.30 1.02 -1.26 -1.13 120.64 122.21 3fji n GLU 91 Ca -0.17 0.43 0.00 0.00 -0.02 0.00 0.00 57.16 57.40 3fji n GLU 91 Cb 0.58 -5.18 0.00 0.00 -0.02 0.00 0.00 31.44 26.81 3fji n GLU 91 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 3fji n ASN 92 N -2.56 0.00 0.00 1.62 4.13 -1.26 -4.43 115.26 112.75 3fji n ASN 92 Ca 0.05 0.00 0.00 0.00 1.68 0.00 0.00 54.58 56.31 3fji n ASN 92 Cb 0.51 -1.50 0.00 0.00 -1.54 0.00 0.00 39.78 37.25 3fji n ASN 92 CO 0.00 0.00 0.00 1.41 0.28 0.00 0.00 177.26 178.95 3fji n HIS 93 N -1.60 0.00 -2.44 3.10 8.25 -0.28 -5.10 115.22 117.15 3fji n HIS 93 Ca 0.00 0.00 -0.24 0.00 -0.26 0.00 0.00 57.72 57.22 3fji n HIS 93 Cb 0.00 0.00 0.09 0.00 1.12 0.00 0.00 29.99 31.20 3fji n HIS 93 CO 0.00 0.00 0.00 0.71 0.64 0.00 0.00 176.34 177.69 3fji s TYR 94 N -1.47 2.26 0.11 4.41 1.51 -0.49 -4.86 117.35 118.81 3fji s TYR 94 Ca 0.00 0.03 0.06 0.00 -1.01 0.00 0.00 57.07 56.15 3fji s TYR 94 Cb 0.00 -3.08 -0.04 0.00 -0.11 0.00 0.00 41.96 38.73 3fji s TYR 94 CO 0.00 -1.50 -0.06 -0.80 -1.11 0.00 0.00 175.55 172.08 3fji s ASN 95 N -4.61 4.63 0.03 2.29 -0.87 0.31 -0.27 114.94 116.44 3fji s ASN 95 Ca 0.63 -0.32 0.04 0.00 -1.57 0.00 0.00 52.86 51.64 3fji s ASN 95 Cb -0.08 -0.97 -0.02 0.00 -0.02 0.00 0.00 41.25 40.17 3fji s ASN 95 CO 0.44 0.17 -0.11 0.42 -2.57 0.00 0.00 177.10 175.44 3fji s THR 96 N -1.29 0.89 -0.25 1.60 -4.23 0.75 -1.36 115.64 111.76 3fji s THR 96 Ca 0.23 -0.87 0.01 0.00 -1.18 0.00 0.00 61.69 59.88 3fji s THR 96 Cb -0.11 -0.82 0.06 0.00 1.34 0.00 0.00 72.50 72.97 3fji s THR 96 CO 0.16 -0.04 -0.05 -0.31 -0.54 0.00 0.00 174.62 173.84 3fji s TYR 97 N -0.81 2.62 -0.12 3.99 2.02 -1.26 -0.80 117.35 122.99 3fji s TYR 97 Ca -0.00 -1.94 -0.08 0.00 -0.37 0.00 0.00 57.07 54.67 3fji s TYR 97 Cb -0.07 -1.74 -0.04 0.00 -0.40 0.00 0.00 41.96 39.71 3fji s TYR 97 CO 0.01 -0.81 0.16 0.42 -1.57 0.00 0.00 175.55 173.76 3fji s ILE 98 N 1.32 5.46 -0.03 2.71 1.01 -0.81 -0.99 121.20 129.87 3fji s ILE 98 Ca -0.05 0.26 -0.30 0.00 0.00 0.00 0.00 60.65 60.57 3fji s ILE 98 Cb -0.19 -3.44 -0.06 0.00 0.01 0.00 0.00 42.46 38.78 3fji s ILE 98 CO -0.07 0.59 1.67 -0.55 0.00 0.00 0.00 174.94 176.58 3fji s SER 99 N -0.84 6.65 0.04 3.58 0.15 0.19 -0.25 113.70 123.22 3fji s SER 99 Ca 0.15 2.30 -0.28 0.00 0.70 0.00 0.00 55.95 58.81 3fji s SER 99 Cb -0.12 -2.54 -0.16 0.00 -1.71 0.00 0.00 66.02 61.49 3fji s SER 99 CO 0.04 -0.92 1.40 0.50 1.20 0.00 0.00 173.24 175.46 3fji h LYS 100 N 9.36 -0.99 -1.23 5.44 3.64 -1.78 0.91 116.57 131.92 3fji h LYS 100 Ca -0.40 0.07 0.36 0.00 -1.27 0.00 0.00 60.65 59.40 3fji h LYS 100 Cb 1.19 0.22 -0.08 0.00 -0.41 0.00 0.00 32.23 33.15 3fji h LYS 100 CO 0.95 -0.66 0.84 -0.22 -2.27 0.00 0.00 179.45 178.09 3fji h LYS 101 N -1.05 0.15 -0.33 1.90 3.64 -1.84 0.57 116.57 119.61 3fji h LYS 101 Ca -0.10 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.27 3fji h LYS 101 Cb 0.79 -0.03 0.00 0.00 -0.41 0.00 0.00 32.23 32.57 3fji h LYS 101 CO 0.17 0.10 0.00 0.72 -2.27 0.00 0.00 179.45 178.17 3fji n HIS 102 N -4.42 1.19 -0.28 1.91 8.25 -0.89 -4.72 115.22 116.26 3fji n HIS 102 Ca 0.29 -0.84 0.06 0.00 -0.26 0.00 0.00 57.72 56.97 3fji n HIS 102 Cb 1.22 -0.36 0.17 0.00 1.12 0.00 0.00 29.99 32.14 3fji n HIS 102 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3fji h ALA 103 N 2.28 0.79 0.00 -1.41 0.00 0.64 0.19 119.26 121.76 3fji h ALA 103 Ca 0.00 0.28 0.00 0.00 0.00 0.00 0.00 54.91 55.19 3fji h ALA 103 Cb 1.56 0.51 0.00 0.00 0.00 0.00 0.00 17.79 19.86 3fji h ALA 103 CO 0.28 -0.44 0.00 1.05 0.00 0.00 0.00 179.25 180.14 3fji h GLU 104 N 0.06 0.00 -0.24 0.00 9.09 -1.84 0.48 114.58 122.13 3fji h GLU 104 Ca 0.44 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.85 3fji h GLU 104 Cb 0.78 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.88 3fji h GLU 104 CO -0.76 0.00 0.00 1.63 0.05 0.00 0.00 179.01 179.93 3fji n LYS 105 N -2.84 2.37 -3.68 1.06 5.02 0.67 -4.98 118.16 115.79 3fji n LYS 105 Ca -0.02 -2.04 -0.21 0.00 -2.02 0.00 0.00 58.31 54.01 3fji n LYS 105 Cb 0.06 -1.49 0.04 0.00 -0.02 0.00 0.00 35.03 33.62 3fji n LYS 105 CO 0.00 0.00 0.00 0.09 -0.52 0.00 0.00 177.40 176.97 3fji n ASN 106 N 1.32 -1.48 -4.38 4.39 4.13 0.16 -4.91 115.26 114.49 3fji n ASN 106 Ca 0.17 -0.82 -0.45 0.00 1.68 0.00 0.00 54.58 55.17 3fji n ASN 106 Cb 0.58 -4.10 -0.04 0.00 -1.54 0.00 0.00 39.78 34.68 3fji n ASN 106 CO 0.00 0.00 0.00 0.26 0.28 0.00 0.00 177.26 177.80 3fji s TRP 107 N -3.65 3.01 0.62 3.10 0.51 -1.25 -4.63 118.94 116.65 3fji s TRP 107 Ca 0.03 -0.99 -0.04 0.00 -2.12 0.00 0.00 56.10 52.98 3fji s TRP 107 Cb -0.01 -4.03 0.03 0.00 -0.81 0.00 0.00 33.47 28.65 3fji s TRP 107 CO 0.81 -1.31 0.91 -0.06 -0.51 0.00 0.00 176.95 176.79 3fji s PHE 108 N 2.68 3.04 -0.01 -1.98 0.40 -1.26 -0.64 117.98 120.21 3fji s PHE 108 Ca 0.13 0.41 -0.22 0.00 -0.60 0.00 0.00 56.93 56.64 3fji s PHE 108 Cb -0.23 -2.90 -0.05 0.00 0.51 0.00 0.00 43.02 40.35 3fji s PHE 108 CO 0.05 -1.05 0.66 0.08 0.70 0.00 0.00 175.22 175.67 3fji s VAL 109 N -3.02 4.89 -0.07 -0.44 1.01 -0.17 -4.60 120.40 118.00 3fji s VAL 109 Ca 0.57 1.39 -0.17 0.00 0.00 0.00 0.00 61.98 63.76 3fji s VAL 109 Cb -0.11 -4.00 0.04 0.00 0.00 0.00 0.00 36.38 32.31 3fji s VAL 109 CO 0.43 0.36 0.41 -0.83 0.00 0.00 0.00 175.10 175.47 3fji s GLY 110 N 0.08 -0.28 -0.15 4.51 0.00 -1.25 -4.38 107.32 105.86 3fji s GLY 110 Ca 0.34 0.79 0.01 0.00 0.00 0.00 0.00 44.72 45.87 3fji s GLY 110 CO 0.19 0.57 -0.19 1.08 0.00 0.00 0.00 173.10 174.75 3fji s LEU 111 N -0.75 2.26 0.91 0.66 1.43 -0.75 0.29 118.68 122.72 3fji s LEU 111 Ca -0.08 -0.56 -0.12 0.00 -1.03 0.00 0.00 54.13 52.34 3fji s LEU 111 Cb -0.04 -1.50 0.14 0.00 0.03 0.00 0.00 46.19 44.83 3fji s LEU 111 CO 0.04 0.07 1.09 -0.54 0.23 0.00 0.00 176.35 177.24 3fji s LYS 112 N 0.87 1.13 0.54 1.70 1.02 0.67 -4.45 119.74 121.23 3fji s LYS 112 Ca -0.05 0.78 0.22 0.00 0.02 0.00 0.00 55.97 56.94 3fji s LYS 112 Cb -0.15 -1.80 1.42 0.00 -0.52 0.00 0.00 37.83 36.78 3fji s LYS 112 CO -0.02 -2.32 2.12 0.87 -0.92 0.00 0.00 175.35 175.08 3fji h LYS 113 N -1.60 0.00 -0.78 1.68 1.57 -1.87 0.10 116.57 115.67 3fji h LYS 113 Ca -0.50 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.28 3fji h LYS 113 Cb 1.29 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.60 3fji h LYS 113 CO 0.55 0.00 0.00 0.27 -0.57 0.00 0.00 179.45 179.70 3fji n ASN 114 N -4.31 2.72 0.00 0.86 0.23 -1.26 -4.65 115.26 108.85 3fji n ASN 114 Ca 0.00 -2.32 0.00 0.00 -0.53 0.00 0.00 54.58 51.73 3fji n ASN 114 Cb 0.23 -0.53 0.00 0.00 -2.08 0.00 0.00 39.78 37.40 3fji n ASN 114 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 3fji n GLY 115 N 0.33 0.79 3.80 4.83 0.00 0.35 -4.97 105.19 110.31 3fji n GLY 115 Ca 0.11 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.75 3fji n GLY 115 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3fji s SER 116 N -2.72 7.16 0.66 1.61 1.04 -1.26 0.15 113.70 120.34 3fji s SER 116 Ca 0.00 1.45 -0.17 0.00 0.48 0.00 0.00 55.95 57.70 3fji s SER 116 Cb 0.00 -2.43 -0.02 0.00 0.10 0.00 0.00 66.02 63.67 3fji s SER 116 CO 0.00 0.15 1.00 0.52 0.98 0.00 0.00 173.24 175.88 3fji n VAL 117 N 1.23 3.52 -3.79 5.02 0.31 -1.26 -0.24 118.33 123.12 3fji n VAL 117 Ca -0.05 -0.45 -0.37 0.00 -0.01 0.00 0.00 64.34 63.46 3fji n VAL 117 Cb 0.50 -1.16 -0.13 0.00 -0.91 0.00 0.00 33.84 32.14 3fji n VAL 117 CO 0.00 0.00 0.00 -0.75 -1.32 0.00 0.00 176.83 174.76 3fji s LYS 118 N -3.08 2.95 0.30 5.55 2.20 0.14 -4.69 119.74 123.11 3fji s LYS 118 Ca 0.76 -0.94 -0.27 0.00 -0.36 0.00 0.00 55.97 55.16 3fji s LYS 118 Cb -0.38 -3.33 -0.14 0.00 -1.51 0.00 0.00 37.83 32.47 3fji s LYS 118 CO 0.47 -0.48 0.85 -2.13 -0.36 0.00 0.00 175.35 173.70 3fji n ARG 119 N 4.82 0.98 -0.19 4.03 0.63 -1.26 -4.33 116.66 121.33 3fji n ARG 119 Ca -0.14 0.34 -0.05 0.00 -0.92 0.00 0.00 57.85 57.08 3fji n ARG 119 Cb 0.47 -1.64 -0.05 0.00 0.45 0.00 0.00 32.46 31.69 3fji n ARG 119 CO 0.00 0.00 0.00 0.78 -2.51 0.00 0.00 177.63 175.90 3fji h GLY 120 N 1.60 -1.81 0.86 5.14 0.00 -0.64 0.19 103.07 108.41 3fji h GLY 120 Ca -0.38 0.98 0.12 0.00 0.00 0.00 0.00 47.33 48.05 3fji h GLY 120 CO 0.58 -0.51 0.46 -2.55 0.00 0.00 0.00 176.54 174.51 3fji h PRO 121 N -0.01 0.00 0.00 4.80 0.11 -1.87 0.54 132.00 135.57 3fji h PRO 121 Ca 0.07 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.18 3fji h PRO 121 Cb 0.20 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.31 3fji h PRO 121 CO -0.44 0.00 0.00 0.54 -0.21 0.00 0.00 178.00 177.89 3fji n ARG 122 N -3.67 0.10 -3.14 1.05 5.12 0.64 -4.78 116.66 111.98 3fji n ARG 122 Ca 0.07 0.08 -0.35 0.00 -1.93 0.00 0.00 57.85 55.72 3fji n ARG 122 Cb 0.63 -1.61 -0.06 0.00 -1.16 0.00 0.00 32.46 30.26 3fji n ARG 122 CO 0.00 0.00 0.00 0.95 -1.93 0.00 0.00 177.63 176.65 3fji s THR 123 N -3.04 4.62 0.07 0.55 -4.23 0.19 -4.96 115.64 108.85 3fji s THR 123 Ca 0.13 1.17 -0.14 0.00 -1.18 0.00 0.00 61.69 61.66 3fji s THR 123 Cb 0.16 -3.80 0.02 0.00 1.34 0.00 0.00 72.50 70.23 3fji s THR 123 CO 0.55 0.13 0.33 -1.00 -0.54 0.00 0.00 174.62 174.09 3fji s HIS 124 N -1.61 -0.11 0.34 3.99 3.76 -1.26 -4.74 115.29 115.66 3fji s HIS 124 Ca 0.45 -0.11 -0.28 0.00 -0.15 0.00 0.00 55.06 54.96 3fji s HIS 124 Cb -0.15 0.13 -0.10 0.00 1.11 0.00 0.00 32.58 33.57 3fji s HIS 124 CO 0.20 -0.58 1.33 0.71 -0.85 0.00 0.00 174.74 175.55 3fji s TYR 125 N -3.12 2.98 0.00 1.40 2.02 -1.26 -3.20 117.35 116.17 3fji s TYR 125 Ca -0.01 1.39 0.00 0.00 -0.37 0.00 0.00 57.07 58.08 3fji s TYR 125 Cb 0.01 -3.72 0.00 0.00 -0.40 0.00 0.00 41.96 37.85 3fji s TYR 125 CO -0.07 -2.00 0.00 0.41 -1.57 0.00 0.00 175.55 172.32 3fji n GLY 126 N 0.75 0.99 3.64 0.71 0.00 -1.26 -5.09 105.19 104.93 3fji n GLY 126 Ca 0.00 -0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.72 3fji n GLY 126 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3fji s GLN 127 N -0.83 2.35 0.38 1.61 -0.21 -1.19 -5.00 119.66 116.77 3fji s GLN 127 Ca 0.00 -0.93 0.21 0.00 0.02 0.00 0.00 55.36 54.65 3fji s GLN 127 Cb 0.00 -2.43 0.24 0.00 1.00 0.00 0.00 33.01 31.82 3fji s GLN 127 CO 0.00 0.52 1.52 0.87 -2.12 0.00 0.00 175.29 176.08 3fji h LYS 128 N 3.48 0.00 0.00 2.91 1.57 -1.96 -3.16 116.57 119.40 3fji h LYS 128 Ca -0.48 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.30 3fji h LYS 128 Cb 1.17 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.48 3fji h LYS 128 CO 0.56 0.13 0.00 0.00 -0.57 0.00 0.00 179.45 179.58 3fji n ALA 129 N -2.14 1.19 0.67 3.86 0.00 -1.26 -2.00 120.51 120.83 3fji n ALA 129 Ca 0.03 0.12 0.07 0.00 0.00 0.00 0.00 53.44 53.66 3fji n ALA 129 Cb 0.59 -1.25 -0.08 0.00 0.00 0.00 0.00 19.45 18.71 3fji n ALA 129 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.50 177.94 3fji n ILE 130 N -2.03 0.00 -2.60 0.00 -5.35 -1.19 -1.80 119.36 106.38 3fji n ILE 130 Ca -0.00 -0.16 -0.43 0.00 -0.27 0.00 0.00 62.75 61.89 3fji n ILE 130 Cb 0.07 0.99 -0.02 0.00 -1.74 0.00 0.00 39.64 38.94 3fji n ILE 130 CO 0.00 0.00 0.00 -0.76 -1.76 0.00 0.00 176.55 174.03 3fji s LEU 131 N -2.69 3.97 0.25 7.28 1.43 -0.84 -4.42 118.68 123.65 3fji s LEU 131 Ca 0.05 1.16 0.11 0.00 -1.03 0.00 0.00 54.13 54.43 3fji s LEU 131 Cb 0.11 -3.54 -0.05 0.00 0.03 0.00 0.00 46.19 42.74 3fji s LEU 131 CO 0.59 -0.87 -0.16 -0.36 0.23 0.00 0.00 176.35 175.78 3fji s PHE 132 N 3.67 2.40 -0.12 0.29 0.40 -0.46 -3.44 117.98 120.72 3fji s PHE 132 Ca 0.47 -0.30 -0.04 0.00 -0.60 0.00 0.00 56.93 56.46 3fji s PHE 132 Cb -0.14 -1.09 0.05 0.00 0.51 0.00 0.00 43.02 42.36 3fji s PHE 132 CO 0.15 0.64 0.12 -1.17 0.70 0.00 0.00 175.22 175.65 3fji s LEU 133 N -3.31 0.13 -0.26 -0.37 2.96 0.50 -0.53 118.68 117.81 3fji s LEU 133 Ca 0.28 -0.17 -0.29 0.00 -0.22 0.00 0.00 54.13 53.73 3fji s LEU 133 Cb -0.06 -0.01 -0.00 0.00 0.50 0.00 0.00 46.19 46.62 3fji s LEU 133 CO 0.15 -0.30 1.28 -2.16 -1.32 0.00 0.00 176.35 174.00 3fji s PRO 134 N 2.21 4.02 0.15 0.98 0.04 -1.25 -1.24 135.00 139.91 3fji s PRO 134 Ca 0.04 1.38 0.04 0.00 0.04 0.00 0.00 61.00 62.50 3fji s PRO 134 Cb -0.14 -3.84 -0.04 0.00 0.04 0.00 0.00 34.50 30.53 3fji s PRO 134 CO -0.07 -0.98 0.15 -0.51 0.04 0.00 0.00 177.00 175.63 3fji s LEU 135 N 4.07 3.88 0.64 -3.56 1.43 -0.26 -4.83 118.68 120.04 3fji s LEU 135 Ca 0.55 -0.07 -0.17 0.00 -1.03 0.00 0.00 54.13 53.42 3fji s LEU 135 Cb -0.18 -2.49 -0.01 0.00 0.03 0.00 0.00 46.19 43.54 3fji s LEU 135 CO 0.20 0.08 1.17 -2.84 0.23 0.00 0.00 176.35 175.19 3fji s PRO 136 N -3.00 2.74 0.00 1.29 0.02 -1.26 -0.78 135.00 134.01 3fji s PRO 136 Ca 0.31 1.66 0.26 0.00 0.02 0.00 0.00 61.00 63.25 3fji s PRO 136 Cb -0.11 -1.92 0.56 0.00 0.02 0.00 0.00 34.50 33.06 3fji s PRO 136 CO 0.24 -1.35 1.47 1.33 -0.33 0.00 0.00 177.00 178.35