#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 -2.22 -1.40 7.35 -1.26 -5.02 117.46 114.91 3fji n PHE 1 Ca 0.00 -1.27 -0.42 0.00 -0.76 0.00 0.00 57.45 54.99 3fji n PHE 1 Cb 0.00 -0.21 -0.03 0.00 0.35 0.00 0.00 39.48 39.60 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 -3.08 6.86 0.19 -2.13 0.01 -1.26 -5.00 114.94 110.53 3fji s ASN 2 Ca 0.35 2.16 0.10 0.00 -0.71 0.00 0.00 52.86 54.76 3fji s ASN 2 Cb 0.33 -2.57 -0.04 0.00 0.41 0.00 0.00 41.25 39.38 3fji s ASN 2 CO -0.02 -0.68 -0.16 -0.76 -1.51 0.00 0.00 177.10 173.96 3fji s LEU 3 N 1.97 2.73 0.58 0.60 1.43 -1.26 -1.36 118.68 123.37 3fji s LEU 3 Ca 0.64 -0.71 -0.03 0.00 -1.03 0.00 0.00 54.13 53.00 3fji s LEU 3 Cb -0.33 -1.44 0.03 0.00 0.03 0.00 0.00 46.19 44.48 3fji s LEU 3 CO 0.28 0.11 0.85 -2.16 0.23 0.00 0.00 176.35 175.66 3fji s PRO 4 N -2.77 2.67 0.06 1.29 0.04 -1.26 -4.67 135.00 130.35 3fji s PRO 4 Ca 0.23 -0.37 -0.33 0.00 0.04 0.00 0.00 61.00 60.56 3fji s PRO 4 Cb -0.08 -2.36 -0.12 0.00 0.04 0.00 0.00 34.50 31.97 3fji s PRO 4 CO 0.13 -0.75 1.74 -2.30 0.04 0.00 0.00 177.00 175.86 3fji n PRO 5 N -2.50 2.30 -1.51 0.56 -0.02 -1.26 -4.82 135.00 127.75 3fji n PRO 5 Ca 0.06 0.84 -0.59 0.00 -2.02 0.00 0.00 63.50 61.78 3fji n PRO 5 Cb 0.59 -2.66 -0.08 0.00 -0.02 0.00 0.00 33.50 31.33 3fji n PRO 5 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3fji n GLY 6 N 3.94 0.04 2.73 -1.23 0.00 -1.26 -4.91 105.19 104.49 3fji n GLY 6 Ca 0.19 0.84 -0.05 0.00 0.00 0.00 0.00 46.02 47.00 3fji n GLY 6 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 3fji n ASN 7 N 2.91 1.60 -0.36 1.61 0.23 -1.26 -4.84 115.26 115.16 3fji n ASN 7 Ca 0.25 -2.43 0.06 0.00 -0.53 0.00 0.00 54.58 51.93 3fji n ASN 7 Cb -0.02 -0.50 0.02 0.00 -2.08 0.00 0.00 39.78 37.20 3fji n ASN 7 CO 0.00 0.00 0.00 -1.22 -0.93 0.00 0.00 177.26 175.11 3fji n TYR 8 N -0.32 0.00 0.00 -2.53 4.01 -1.26 -4.75 117.16 112.31 3fji n TYR 8 Ca 0.09 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.83 3fji n TYR 8 Cb 0.81 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.84 3fji n TYR 8 CO 0.00 0.00 0.00 1.63 -0.46 0.00 0.00 176.86 178.03 3fji n LYS 9 N 0.10 0.00 -3.52 -0.72 4.01 -1.26 -4.81 118.16 111.95 3fji n LYS 9 Ca 0.06 0.19 -0.20 0.00 -0.51 0.00 0.00 58.31 57.85 3fji n LYS 9 Cb 0.28 -1.15 -0.02 0.00 -0.51 0.00 0.00 35.03 33.63 3fji n LYS 9 CO 0.00 0.00 0.00 0.15 -1.11 0.00 0.00 177.40 176.44 3fji s LYS 10 N -1.60 2.70 0.83 1.97 1.02 -1.26 -5.06 119.74 118.35 3fji s LYS 10 Ca 0.00 -1.36 -0.12 0.00 0.02 0.00 0.00 55.97 54.51 3fji s LYS 10 Cb 0.00 -2.52 0.10 0.00 -0.52 0.00 0.00 37.83 34.89 3fji s LYS 10 CO 0.00 -0.10 1.18 -1.25 -0.92 0.00 0.00 175.35 174.26 3fji s PRO 11 N -4.14 1.51 0.21 -1.68 0.04 -1.26 -4.76 135.00 124.93 3fji s PRO 11 Ca 0.47 1.65 -0.01 0.00 0.04 0.00 0.00 61.00 63.15 3fji s PRO 11 Cb -0.06 -1.77 -0.04 0.00 0.04 0.00 0.00 34.50 32.67 3fji s PRO 11 CO 0.29 -2.29 0.17 0.54 0.04 0.00 0.00 177.00 175.75 3fji s VAL 12 N -2.35 0.00 -0.05 -0.36 0.11 0.23 -3.18 120.40 114.81 3fji s VAL 12 Ca 0.70 -1.96 0.04 0.00 -2.93 0.00 0.00 61.98 57.84 3fji s VAL 12 Cb -0.26 -2.48 -0.02 0.00 -1.53 0.00 0.00 36.38 32.09 3fji s VAL 12 CO 0.53 0.00 -0.16 -0.76 -3.33 0.00 0.00 175.10 171.38 3fji s LEU 13 N -3.17 2.62 -0.50 2.54 1.43 0.12 -0.72 118.68 121.01 3fji s LEU 13 Ca 0.38 -0.25 -0.13 0.00 -1.03 0.00 0.00 54.13 53.10 3fji s LEU 13 Cb 0.06 -1.52 0.11 0.00 0.03 0.00 0.00 46.19 44.87 3fji s LEU 13 CO 0.13 0.33 0.41 -0.76 0.23 0.00 0.00 176.35 176.69 3fji s LEU 14 N -0.61 5.86 -0.13 1.79 1.43 -1.26 -0.18 118.68 125.57 3fji s LEU 14 Ca 0.09 -1.74 -0.20 0.00 -1.03 0.00 0.00 54.13 51.24 3fji s LEU 14 Cb -0.11 -2.12 -0.04 0.00 0.03 0.00 0.00 46.19 43.95 3fji s LEU 14 CO 0.01 -0.75 0.58 -0.47 0.23 0.00 0.00 176.35 175.95 3fji s TYR 15 N 1.51 3.49 -0.34 0.29 5.04 -0.19 -1.43 117.35 125.72 3fji s TYR 15 Ca 0.04 0.99 -0.12 0.00 -2.44 0.00 0.00 57.07 55.54 3fji s TYR 15 Cb -0.27 -2.69 -0.00 0.00 0.35 0.00 0.00 41.96 39.34 3fji s TYR 15 CO 0.02 0.05 0.22 0.00 -1.34 0.00 0.00 175.55 174.50 3fji h SER 17 N 8.46 0.29 -1.08 0.00 0.87 -1.71 -0.39 113.55 119.98 3fji h SER 17 Ca -0.30 0.13 -0.28 0.00 -1.23 0.00 0.00 61.79 60.11 3fji h SER 17 Cb 1.14 0.11 -0.01 0.00 -0.44 0.00 0.00 62.40 63.20 3fji h SER 17 CO 0.64 0.06 0.88 0.21 -0.53 0.00 0.00 176.83 178.10 3fji s ASN 18 N -5.29 4.44 0.00 6.23 3.04 -1.24 -2.68 114.94 119.46 3fji s ASN 18 Ca -0.12 0.36 0.00 0.00 0.04 0.00 0.00 52.86 53.13 3fji s ASN 18 Cb 0.22 -2.53 0.00 0.00 -1.54 0.00 0.00 41.25 37.40 3fji s ASN 18 CO 0.77 -3.16 0.00 0.61 -3.04 0.00 0.00 177.10 172.28 3fji n GLY 19 N 6.38 2.94 1.74 1.21 0.00 -1.26 -4.30 105.19 111.90 3fji n GLY 19 Ca 0.39 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 46.38 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 -0.11 0.75 3.83 -0.02 0.00 -0.16 -4.99 105.19 104.48 3fji n GLY 20 Ca 0.00 -0.63 -0.22 0.00 0.00 0.00 0.00 46.02 45.18 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 -2.90 3.13 -0.16 1.61 3.76 -1.18 -4.57 115.29 114.97 3fji s HIS 21 Ca 0.05 -0.11 -0.07 0.00 -0.15 0.00 0.00 55.06 54.78 3fji s HIS 21 Cb -0.02 -1.42 -0.04 0.00 1.11 0.00 0.00 32.58 32.21 3fji s HIS 21 CO 0.06 0.51 0.06 -0.06 -0.85 0.00 0.00 174.74 174.45 3fji s PHE 22 N -2.13 3.27 0.28 1.40 0.08 -0.16 -0.69 117.98 120.04 3fji s PHE 22 Ca 0.33 0.13 -0.30 0.00 0.12 0.00 0.00 56.93 57.21 3fji s PHE 22 Cb -0.08 -2.03 -0.13 0.00 -0.57 0.00 0.00 43.02 40.22 3fji s PHE 22 CO 0.25 0.25 1.35 -0.11 -0.10 0.00 0.00 175.22 176.86 3fji n LEU 23 N 3.20 3.26 -3.87 -0.37 7.94 -0.52 -2.22 117.00 124.42 3fji n LEU 23 Ca -0.17 1.17 -0.19 0.00 -1.11 0.00 0.00 56.01 55.71 3fji n LEU 23 Cb 0.53 -1.45 -0.16 0.00 0.53 0.00 0.00 43.42 42.87 3fji n LEU 23 CO 0.34 -0.51 -0.40 -0.60 -1.11 0.00 0.00 177.39 175.11 3fji s ARG 24 N -1.06 0.63 -0.38 1.96 3.52 0.30 -4.52 118.95 119.39 3fji s ARG 24 Ca 0.62 -0.05 -0.07 0.00 -0.13 0.00 0.00 55.73 56.10 3fji s ARG 24 Cb -0.61 -0.69 0.07 0.00 -1.56 0.00 0.00 34.95 32.16 3fji s ARG 24 CO 0.55 -0.08 0.18 0.42 -0.81 0.00 0.00 175.30 175.56 3fji s ILE 25 N 0.86 3.85 0.61 4.11 1.01 -1.17 -1.47 121.20 129.00 3fji s ILE 25 Ca -0.10 -1.42 -0.14 0.00 0.00 0.00 0.00 60.65 58.99 3fji s ILE 25 Cb -0.13 -3.33 -0.04 0.00 0.01 0.00 0.00 42.46 38.97 3fji s ILE 25 CO -0.00 -0.40 1.03 -0.76 0.00 0.00 0.00 174.94 174.81 3fji s LEU 26 N 1.36 3.37 0.51 2.97 1.43 0.99 -4.88 118.68 124.43 3fji s LEU 26 Ca 0.02 1.61 0.34 0.00 -1.03 0.00 0.00 54.13 55.07 3fji s LEU 26 Cb -0.22 -4.50 1.85 0.00 0.03 0.00 0.00 46.19 43.35 3fji s LEU 26 CO 0.01 -1.03 2.05 -0.65 0.23 0.00 0.00 176.35 176.96 3fji h PRO 27 N 0.08 0.00 -0.67 1.29 0.11 -1.99 -2.16 132.00 128.66 3fji h PRO 27 Ca -0.45 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.66 3fji h PRO 27 Cb 1.20 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.31 3fji h PRO 27 CO 0.59 0.00 0.00 -0.40 -0.21 0.00 0.00 178.00 177.98 3fji n ASP 28 N -2.71 4.33 0.00 -2.05 5.75 -1.26 -4.87 116.55 115.73 3fji n ASP 28 Ca -0.02 -2.60 0.00 0.00 -0.01 0.00 0.00 54.79 52.16 3fji n ASP 28 Cb 0.06 -0.60 0.00 0.00 -1.03 0.00 0.00 41.12 39.55 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 0.60 1.55 3.79 6.12 0.00 -0.81 -4.96 105.19 111.47 3fji n GLY 29 Ca 0.21 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.87 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 -3.69 4.00 -0.00 2.61 2.01 -1.24 -0.70 115.64 118.62 3fji s THR 30 Ca 0.00 1.50 0.05 0.00 0.31 0.00 0.00 61.69 63.55 3fji s THR 30 Cb 0.00 -3.76 -0.01 0.00 0.01 0.00 0.00 72.50 68.74 3fji s THR 30 CO 0.00 -0.02 -0.15 -0.69 -0.69 0.00 0.00 174.62 173.06 3fji s VAL 31 N -1.76 1.20 0.07 3.82 1.01 -1.26 -0.01 120.40 123.47 3fji s VAL 31 Ca 0.57 -0.72 -0.09 0.00 0.00 0.00 0.00 61.98 61.73 3fji s VAL 31 Cb -0.18 -1.01 0.03 0.00 0.00 0.00 0.00 36.38 35.21 3fji s VAL 31 CO 0.23 0.28 0.43 -0.90 0.00 0.00 0.00 175.10 175.14 3fji n ASP 32 N 2.54 -0.69 -4.46 3.32 5.75 -0.54 -4.63 116.55 117.85 3fji n ASP 32 Ca -0.15 -1.34 -0.30 0.00 -0.01 0.00 0.00 54.79 52.99 3fji n ASP 32 Cb 0.55 1.11 -0.12 0.00 -1.03 0.00 0.00 41.12 41.63 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 -2.57 1.63 -0.04 6.12 0.00 0.18 0.11 107.32 112.75 3fji s GLY 33 Ca 0.10 -1.31 -0.03 0.00 0.00 0.00 0.00 44.72 43.48 3fji s GLY 33 CO 0.02 -1.25 0.10 -1.08 0.00 0.00 0.00 173.10 170.88 3fji s THR 34 N -1.05 -0.00 -1.41 0.90 -1.32 -0.94 -4.81 115.64 107.01 3fji s THR 34 Ca 0.16 0.00 0.29 0.00 -1.21 0.00 0.00 61.69 60.94 3fji s THR 34 Cb -0.10 -0.15 0.42 0.00 -1.51 0.00 0.00 72.50 71.16 3fji s THR 34 CO 0.08 0.00 1.92 0.54 -2.21 0.00 0.00 174.62 174.95 3fji n ARG 35 N 3.04 0.43 -2.62 7.08 1.74 -1.26 -0.99 116.66 124.08 3fji n ARG 35 Ca -0.12 -0.09 -0.42 0.00 -0.77 0.00 0.00 57.85 56.45 3fji n ARG 35 Cb 0.59 -1.50 -0.03 0.00 -1.02 0.00 0.00 32.46 30.51 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 -2.63 6.46 0.53 0.55 2.15 -1.26 -4.89 116.67 117.57 3fji s ASP 36 Ca 0.25 0.09 0.29 0.00 0.43 0.00 0.00 52.55 53.61 3fji s ASP 36 Cb 0.20 -2.54 1.46 0.00 -0.30 0.00 0.00 42.92 41.74 3fji s ASP 36 CO 0.49 -1.42 2.06 0.03 -0.17 0.00 0.00 175.17 176.16 3fji h ARG 37 N 9.48 0.00 0.00 4.34 3.08 -2.01 -2.03 114.38 127.24 3fji h ARG 37 Ca -0.25 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.80 3fji h ARG 37 Cb 1.06 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.11 3fji h ARG 37 CO 1.17 0.11 -0.12 -1.13 -1.07 0.00 0.00 179.97 178.93 3fji n SER 38 N -3.54 0.60 -4.67 7.04 3.41 -1.26 -4.84 113.62 110.36 3fji n SER 38 Ca -0.02 0.45 -0.55 0.00 -0.26 0.00 0.00 58.87 58.50 3fji n SER 38 Cb 0.25 -0.54 -0.06 0.00 -0.26 0.00 0.00 64.21 63.59 3fji n SER 38 CO 0.00 0.00 0.00 -0.67 -0.16 0.00 0.00 175.04 174.21 3fji n ASP 39 N -2.04 2.33 -2.32 4.04 -0.08 -0.76 -4.81 116.55 112.91 3fji n ASP 39 Ca 0.06 1.08 -0.23 0.00 -1.51 0.00 0.00 54.79 54.19 3fji n ASP 39 Cb 0.41 -1.19 -0.07 0.00 2.34 0.00 0.00 41.12 42.61 3fji n ASP 39 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 3fji n GLN 40 N 4.67 2.25 0.00 -0.67 1.13 -1.26 -3.78 117.38 119.71 3fji n GLN 40 Ca 0.23 -1.97 0.00 0.00 -1.94 0.00 0.00 57.00 53.33 3fji n GLN 40 Cb 0.17 -2.05 0.00 0.00 0.11 0.00 0.00 30.24 28.47 3fji n GLN 40 CO 0.00 0.00 0.00 0.72 -1.44 0.00 0.00 177.06 176.34 3fji n HIS 41 N 1.17 0.00 1.15 1.08 8.25 -1.26 -4.88 115.22 120.72 3fji n HIS 41 Ca 0.45 0.00 0.12 0.00 -0.26 0.00 0.00 57.72 58.04 3fji n HIS 41 Cb 0.63 0.02 0.21 0.00 1.12 0.00 0.00 29.99 31.98 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 0.00 0.00 -2.33 1.59 -5.35 -1.25 -3.01 119.36 109.01 3fji n ILE 42 Ca 0.00 -0.37 -0.43 0.00 -0.27 0.00 0.00 62.75 61.68 3fji n ILE 42 Cb 0.24 1.13 -0.02 0.00 -1.74 0.00 0.00 39.64 39.25 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 -2.11 3.69 -0.05 6.28 1.11 -1.26 -4.53 119.66 122.79 3fji s GLN 43 Ca 0.29 1.13 0.06 0.00 0.01 0.00 0.00 55.36 56.86 3fji s GLN 43 Cb 0.20 -3.99 -0.01 0.00 -1.01 0.00 0.00 33.01 28.20 3fji s GLN 43 CO 0.36 -1.42 -0.25 -0.51 0.01 0.00 0.00 175.29 173.49 3fji s LEU 44 N 5.16 2.06 -0.27 2.90 1.43 0.10 -2.09 118.68 127.97 3fji s LEU 44 Ca 0.62 -0.50 -0.06 0.00 -1.03 0.00 0.00 54.13 53.16 3fji s LEU 44 Cb -0.16 -1.35 0.01 0.00 0.03 0.00 0.00 46.19 44.72 3fji s LEU 44 CO 0.29 0.25 0.04 -1.58 0.23 0.00 0.00 176.35 175.58 3fji s GLN 45 N -0.21 3.14 -0.11 1.70 2.00 0.12 0.78 119.66 127.08 3fji s GLN 45 Ca -0.02 -0.81 -0.13 0.00 -2.00 0.00 0.00 55.36 52.40 3fji s GLN 45 Cb -0.13 -3.25 -0.05 0.00 0.80 0.00 0.00 33.01 30.38 3fji s GLN 45 CO 0.03 -0.38 0.31 -0.51 -0.50 0.00 0.00 175.29 174.24 3fji s LEU 46 N 1.48 4.33 0.01 3.68 1.02 -1.26 -2.16 118.68 125.78 3fji s LEU 46 Ca 0.03 0.65 0.04 0.00 0.02 0.00 0.00 54.13 54.87 3fji s LEU 46 Cb -0.16 -2.40 -0.01 0.00 0.02 0.00 0.00 46.19 43.63 3fji s LEU 46 CO 0.01 0.21 -0.13 -0.94 0.02 0.00 0.00 176.35 175.51 3fji s SER 47 N -0.19 1.54 -0.42 2.29 1.04 -1.06 -4.59 113.70 112.30 3fji s SER 47 Ca 0.19 -0.30 -0.09 0.00 0.48 0.00 0.00 55.95 56.23 3fji s SER 47 Cb -0.14 -0.15 0.08 0.00 0.10 0.00 0.00 66.02 65.91 3fji s SER 47 CO 0.07 0.12 0.25 0.00 0.98 0.00 0.00 173.24 174.66 3fji s ALA 48 N -0.48 3.28 -1.10 5.32 0.00 -1.26 -0.19 121.76 127.34 3fji s ALA 48 Ca 0.04 -2.14 0.27 0.00 0.00 0.00 0.00 51.96 50.12 3fji s ALA 48 Cb -0.06 -2.64 1.21 0.00 0.00 0.00 0.00 23.12 21.63 3fji s ALA 48 CO 0.00 -1.64 1.88 -1.91 0.00 0.00 0.00 175.76 174.09 3fji n GLU 49 N 4.91 0.09 -3.56 0.00 4.07 -1.11 -4.80 120.64 120.25 3fji n GLU 49 Ca -0.10 0.04 -0.15 0.00 -0.06 0.00 0.00 57.16 56.89 3fji n GLU 49 Cb 0.43 -1.50 -0.06 0.00 -0.06 0.00 0.00 31.44 30.25 3fji n GLU 49 CO 0.00 0.00 0.00 -1.12 -0.06 0.00 0.00 177.13 175.95 3fji s SER 50 N -2.90 -0.59 -0.27 4.31 0.01 -1.22 -5.02 113.70 108.02 3fji s SER 50 Ca 0.16 0.75 -0.35 0.00 1.31 0.00 0.00 55.95 57.82 3fji s SER 50 Cb 0.18 0.63 -0.12 0.00 0.21 0.00 0.00 66.02 66.92 3fji s SER 50 CO 0.47 -0.46 2.06 0.52 0.41 0.00 0.00 173.24 176.24 3fji n VAL 51 N 1.20 0.31 0.00 3.43 0.31 -1.26 0.32 118.33 122.63 3fji n VAL 51 Ca -0.16 -0.21 0.00 0.00 -0.01 0.00 0.00 64.34 63.96 3fji n VAL 51 Cb 0.57 -1.71 0.00 0.00 -0.91 0.00 0.00 33.84 31.79 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 5.65 3.21 3.72 2.92 0.00 -1.26 -5.03 105.19 114.39 3fji n GLY 52 Ca 0.34 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 46.00 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 -0.45 4.22 0.23 1.61 2.02 0.15 -0.69 118.70 125.80 3fji s GLU 53 Ca 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 54.97 54.97 3fji s GLU 53 Cb 0.00 -3.44 -0.04 0.00 0.10 0.00 0.00 34.13 30.75 3fji s GLU 53 CO 0.00 0.23 0.12 0.14 0.02 0.00 0.00 175.26 175.77 3fji s VAL 54 N 0.51 0.27 0.12 2.63 -7.23 0.15 -2.74 120.40 114.12 3fji s VAL 54 Ca 0.13 -2.00 0.11 0.00 -1.81 0.00 0.00 61.98 58.41 3fji s VAL 54 Cb -0.12 -2.56 -0.04 0.00 0.56 0.00 0.00 36.38 34.21 3fji s VAL 54 CO 0.02 0.00 -0.27 -0.31 -0.31 0.00 0.00 175.10 174.23 3fji s TYR 55 N -3.94 2.31 -0.34 2.82 2.02 0.74 -1.52 117.35 119.44 3fji s TYR 55 Ca 0.38 -0.38 0.02 0.00 -0.37 0.00 0.00 57.07 56.72 3fji s TYR 55 Cb 0.07 -1.26 0.10 0.00 -0.40 0.00 0.00 41.96 40.47 3fji s TYR 55 CO 0.13 0.31 0.08 0.42 -1.57 0.00 0.00 175.55 174.93 3fji s ILE 56 N -1.03 1.63 0.01 2.71 1.01 -1.26 -2.57 121.20 121.69 3fji s ILE 56 Ca 0.14 -1.96 0.02 0.00 0.00 0.00 0.00 60.65 58.84 3fji s ILE 56 Cb -0.10 -2.21 -0.04 0.00 0.01 0.00 0.00 42.46 40.12 3fji s ILE 56 CO 0.06 -0.65 0.01 -0.75 0.00 0.00 0.00 174.94 173.60 3fji s LYS 57 N 1.17 2.78 0.03 2.79 2.20 -0.92 -0.02 119.74 127.77 3fji s LYS 57 Ca 0.11 -0.63 -0.29 0.00 -0.36 0.00 0.00 55.97 54.80 3fji s LYS 57 Cb -0.19 -2.67 -0.04 0.00 -1.51 0.00 0.00 37.83 33.43 3fji s LYS 57 CO -0.15 0.62 0.94 0.45 -0.36 0.00 0.00 175.35 176.85 3fji s SER 58 N -1.64 7.37 0.32 1.43 0.15 -0.80 0.14 113.70 120.67 3fji s SER 58 Ca 0.20 1.65 0.26 0.00 0.70 0.00 0.00 55.95 58.77 3fji s SER 58 Cb -0.12 -2.56 0.91 0.00 -1.71 0.00 0.00 66.02 62.54 3fji s SER 58 CO 0.11 -0.18 1.77 0.71 1.20 0.00 0.00 173.24 176.85 3fji h THR 59 N 4.56 0.00 0.00 6.45 1.35 -1.78 -0.31 112.91 123.18 3fji h THR 59 Ca -0.42 -0.47 0.00 0.00 -0.55 0.00 0.00 66.41 64.97 3fji h THR 59 Cb 1.22 1.38 0.00 0.00 -1.73 0.00 0.00 68.15 69.01 3fji h THR 59 CO 0.74 0.00 -0.15 -0.08 -0.25 0.00 0.00 175.52 175.78 3fji h GLU 60 N 0.00 0.00 0.25 4.72 4.57 -1.91 -3.43 114.58 118.78 3fji h GLU 60 Ca 0.00 0.00 -0.33 0.00 -1.18 0.00 0.00 59.36 57.85 3fji h GLU 60 Cb 0.60 0.00 0.04 0.00 -0.16 0.00 0.00 28.75 29.23 3fji h GLU 60 CO 0.00 0.00 -1.47 1.79 -1.18 0.00 0.00 179.01 178.15 3fji h THR 61 N -0.36 1.30 0.00 0.32 1.35 -1.94 -3.48 112.91 110.10 3fji h THR 61 Ca 0.00 -2.73 0.00 0.00 -0.55 0.00 0.00 66.41 63.13 3fji h THR 61 Cb 0.15 3.04 0.00 0.00 -1.73 0.00 0.00 68.15 69.62 3fji h THR 61 CO 0.00 0.82 0.00 0.61 -0.25 0.00 0.00 175.52 176.70 3fji n GLY 62 N 1.70 0.80 3.77 5.82 0.00 -0.13 -5.00 105.19 112.16 3fji n GLY 62 Ca -0.16 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.48 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 -0.70 4.16 -0.29 1.61 -0.21 -1.26 -4.63 119.66 118.34 3fji s GLN 63 Ca 0.00 1.73 -0.16 0.00 0.02 0.00 0.00 55.36 56.95 3fji s GLN 63 Cb 0.00 -2.70 -0.03 0.00 1.00 0.00 0.00 33.01 31.28 3fji s GLN 63 CO 0.00 -0.20 0.42 0.71 -2.12 0.00 0.00 175.29 174.10 3fji s TYR 64 N -1.46 3.24 0.30 0.91 1.51 0.43 -1.91 117.35 120.37 3fji s TYR 64 Ca 0.56 0.39 -0.29 0.00 -1.01 0.00 0.00 57.07 56.72 3fji s TYR 64 Cb -0.28 -2.66 -0.13 0.00 -0.11 0.00 0.00 41.96 38.78 3fji s TYR 64 CO 0.35 -0.30 1.20 -0.11 -1.11 0.00 0.00 175.55 175.58 3fji n LEU 65 N 5.43 2.74 -3.94 -1.29 7.94 0.97 -1.06 117.00 127.80 3fji n LEU 65 Ca -0.07 1.18 -0.09 0.00 -1.11 0.00 0.00 56.01 55.93 3fji n LEU 65 Cb 0.50 -1.39 -0.08 0.00 0.53 0.00 0.00 43.42 42.98 3fji n LEU 65 CO 0.39 -0.86 -0.16 0.00 -1.11 0.00 0.00 177.39 175.65 3fji s ALA 66 N -0.88 0.02 -0.12 1.96 0.00 0.15 -4.35 121.76 118.53 3fji s ALA 66 Ca 0.59 -0.83 0.00 0.00 0.00 0.00 0.00 51.96 51.73 3fji s ALA 66 Cb -0.64 0.50 0.02 0.00 0.00 0.00 0.00 23.12 23.00 3fji s ALA 66 CO 0.59 -0.49 -0.10 1.41 0.00 0.00 0.00 175.76 177.16 3fji s MET 67 N -3.90 1.82 0.67 0.00 1.75 -0.68 -0.99 119.30 117.97 3fji s MET 67 Ca 0.08 -0.38 -0.09 0.00 -1.25 0.00 0.00 55.69 54.05 3fji s MET 67 Cb 0.06 -1.76 0.15 0.00 2.84 0.00 0.00 34.83 36.12 3fji s MET 67 CO -0.09 -0.23 0.91 -0.40 -0.65 0.00 0.00 175.02 174.57 3fji n ASP 68 N 4.77 0.31 0.00 1.11 5.68 -0.62 -4.83 116.55 122.97 3fji n ASP 68 Ca -0.15 -1.47 0.06 0.00 -0.50 0.00 0.00 54.79 52.72 3fji n ASP 68 Cb 0.50 -0.68 0.29 0.00 -1.14 0.00 0.00 41.12 40.09 3fji n ASP 68 CO 0.00 0.00 0.00 0.35 -1.33 0.00 0.00 177.20 176.22 3fji n THR 69 N -3.12 0.80 1.02 2.12 -2.24 -1.26 -2.39 114.28 109.21 3fji n THR 69 Ca 0.12 0.20 0.11 0.00 -2.27 0.00 0.00 64.05 62.21 3fji n THR 69 Cb 0.42 -1.01 -0.01 0.00 -2.10 0.00 0.00 70.33 67.64 3fji n THR 69 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 3fji n ASP 70 N -1.33 1.58 0.00 3.42 8.00 -1.26 -4.97 116.55 121.98 3fji n ASP 70 Ca 0.05 -1.26 0.00 0.00 0.71 0.00 0.00 54.79 54.29 3fji n ASP 70 Cb 0.10 0.61 0.00 0.00 -0.02 0.00 0.00 41.12 41.82 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 1.44 0.87 3.73 0.44 0.00 -1.00 -4.66 105.19 106.01 3fji n GLY 71 Ca 0.08 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.82 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 3.60 0.31 0.99 1.43 -1.26 -0.05 118.68 123.69 3fji s LEU 72 Ca 0.00 -0.19 -0.03 0.00 -1.03 0.00 0.00 54.13 52.87 3fji s LEU 72 Cb 0.00 -2.25 -0.04 0.00 0.03 0.00 0.00 46.19 43.92 3fji s LEU 72 CO 0.00 0.11 0.55 -0.76 0.23 0.00 0.00 176.35 176.48 3fji s LEU 73 N -2.78 4.04 0.26 1.79 1.43 -1.26 -1.58 118.68 120.57 3fji s LEU 73 Ca 0.29 0.63 -0.21 0.00 -1.03 0.00 0.00 54.13 53.80 3fji s LEU 73 Cb -0.10 -3.46 0.03 0.00 0.03 0.00 0.00 46.19 42.68 3fji s LEU 73 CO 0.21 -0.23 0.73 -0.72 0.23 0.00 0.00 176.35 176.56 3fji s TYR 74 N -2.17 -0.21 -0.59 0.29 1.13 -0.17 -4.39 117.35 111.24 3fji s TYR 74 Ca 0.43 -0.21 -0.14 0.00 -1.41 0.00 0.00 57.07 55.73 3fji s TYR 74 Cb -0.10 0.69 0.15 0.00 -1.10 0.00 0.00 41.96 41.60 3fji s TYR 74 CO 0.32 -1.18 0.53 0.20 -2.51 0.00 0.00 175.55 172.92 3fji s GLY 75 N -2.91 2.20 0.50 5.49 0.00 0.13 -0.68 107.32 112.06 3fji s GLY 75 Ca 0.10 -2.71 -0.20 0.00 0.00 0.00 0.00 44.72 41.92 3fji s GLY 75 CO 0.05 1.20 1.05 -0.45 0.00 0.00 0.00 173.10 174.95 3fji s SER 76 N 3.15 6.23 -0.05 1.64 0.15 -0.22 -4.44 113.70 120.16 3fji s SER 76 Ca 0.07 1.94 -0.01 0.00 0.70 0.00 0.00 55.95 58.65 3fji s SER 76 Cb -0.25 -2.56 -0.00 0.00 -1.71 0.00 0.00 66.02 61.49 3fji s SER 76 CO 0.00 -0.86 -0.02 1.56 1.20 0.00 0.00 173.24 175.13 3fji h GLN 77 N 1.42 0.00 -6.45 5.44 1.08 -1.93 0.12 115.11 114.80 3fji h GLN 77 Ca -0.49 0.00 -0.51 0.00 -1.45 0.00 0.00 58.65 56.20 3fji h GLN 77 Cb 1.22 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.65 3fji h GLN 77 CO 0.59 0.00 -0.19 0.95 -0.95 0.00 0.00 178.83 179.23 3fji s THR 78 N -1.30 5.08 -0.70 -0.54 -4.23 -1.26 -4.60 115.64 108.09 3fji s THR 78 Ca -0.01 -0.18 -0.27 0.00 -1.18 0.00 0.00 61.69 60.05 3fji s THR 78 Cb 0.00 -3.77 0.00 0.00 1.34 0.00 0.00 72.50 70.07 3fji s THR 78 CO 0.02 -0.37 1.58 -2.16 -0.54 0.00 0.00 174.62 173.14 3fji s PRO 79 N -3.75 2.92 0.20 3.99 0.04 -1.26 -4.90 135.00 132.24 3fji s PRO 79 Ca 0.42 0.12 0.03 0.00 0.04 0.00 0.00 61.00 61.60 3fji s PRO 79 Cb -0.10 -4.35 0.03 0.00 0.04 0.00 0.00 34.50 30.12 3fji s PRO 79 CO 0.32 -2.46 0.26 0.27 0.04 0.00 0.00 177.00 175.42 3fji n ASN 80 N 11.07 0.82 -0.89 6.66 0.23 -1.26 -5.00 115.26 126.89 3fji n ASN 80 Ca 0.13 -1.54 -0.01 0.00 -0.53 0.00 0.00 54.58 52.64 3fji n ASN 80 Cb 0.50 -0.13 0.03 0.00 -2.08 0.00 0.00 39.78 38.11 3fji n ASN 80 CO 0.00 0.00 0.00 -0.62 -0.93 0.00 0.00 177.26 175.71 3fji n GLU 81 N -1.37 1.28 -0.34 -3.83 1.02 -1.26 -3.55 120.64 112.59 3fji n GLU 81 Ca 0.05 -0.33 0.04 0.00 -0.02 0.00 0.00 57.16 56.90 3fji n GLU 81 Cb 0.20 -1.36 0.06 0.00 -0.02 0.00 0.00 31.44 30.33 3fji n GLU 81 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 3fji n GLU 82 N 0.19 0.58 -0.02 3.49 1.02 -1.26 -4.69 120.64 119.95 3fji n GLU 82 Ca 0.05 -1.74 0.06 0.00 -0.02 0.00 0.00 57.16 55.50 3fji n GLU 82 Cb 0.49 -0.94 -0.12 0.00 -0.02 0.00 0.00 31.44 30.85 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 -0.62 0.15 -2.41 -3.67 5.41 -1.23 -1.69 119.36 115.29 3fji n ILE 83 Ca 0.07 -0.40 -0.43 0.00 1.00 0.00 0.00 62.75 63.00 3fji n ILE 83 Cb 0.68 0.02 -0.02 0.00 -0.71 0.00 0.00 39.64 39.61 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 -4.25 4.24 0.14 1.39 1.43 -1.26 -4.49 118.68 115.88 3fji s LEU 84 Ca -0.06 1.80 0.11 0.00 -1.03 0.00 0.00 54.13 54.94 3fji s LEU 84 Cb 0.09 -3.55 -0.04 0.00 0.03 0.00 0.00 46.19 42.72 3fji s LEU 84 CO 0.65 -0.68 -0.24 -0.36 0.23 0.00 0.00 176.35 175.95 3fji s PHE 85 N 2.83 2.36 -0.42 0.29 0.08 -0.57 -2.15 117.98 120.39 3fji s PHE 85 Ca 0.56 -0.35 -0.16 0.00 0.12 0.00 0.00 56.93 57.10 3fji s PHE 85 Cb -0.24 -1.25 0.03 0.00 -0.57 0.00 0.00 43.02 40.98 3fji s PHE 85 CO 0.19 0.38 0.37 -0.51 -0.10 0.00 0.00 175.22 175.55 3fji s LEU 86 N -2.19 5.06 -0.50 -0.37 1.43 0.20 -0.67 118.68 121.64 3fji s LEU 86 Ca 0.16 -0.85 -0.22 0.00 -1.03 0.00 0.00 54.13 52.18 3fji s LEU 86 Cb -0.10 -2.26 0.04 0.00 0.03 0.00 0.00 46.19 43.90 3fji s LEU 86 CO 0.08 -0.53 0.80 -0.70 0.23 0.00 0.00 176.35 176.22 3fji s GLU 87 N 1.88 3.31 0.21 1.70 2.12 0.14 -1.15 118.70 126.91 3fji s GLU 87 Ca 0.08 -0.34 0.10 0.00 0.36 0.00 0.00 54.97 55.17 3fji s GLU 87 Cb -0.19 -4.01 -0.04 0.00 0.26 0.00 0.00 34.13 30.14 3fji s GLU 87 CO 0.11 -1.26 -0.20 1.03 -0.54 0.00 0.00 175.26 174.40 3fji s ARG 88 N 3.35 1.45 0.03 4.30 1.81 0.02 -4.70 118.95 125.21 3fji s ARG 88 Ca 0.26 -1.55 -0.24 0.00 -1.72 0.00 0.00 55.73 52.48 3fji s ARG 88 Cb -0.14 -1.54 -0.05 0.00 -0.45 0.00 0.00 34.95 32.76 3fji s ARG 88 CO 0.19 0.31 0.74 -1.17 -0.68 0.00 0.00 175.30 174.69 3fji s LEU 89 N -2.96 4.44 -0.03 2.53 2.96 -0.46 -0.56 118.68 124.59 3fji s LEU 89 Ca 0.21 1.40 0.04 0.00 -0.22 0.00 0.00 54.13 55.57 3fji s LEU 89 Cb -0.05 -3.19 -0.00 0.00 0.50 0.00 0.00 46.19 43.44 3fji s LEU 89 CO 0.10 0.02 -0.15 -0.70 -1.32 0.00 0.00 176.35 174.29 3fji s GLU 90 N -0.03 1.52 -1.60 1.98 2.56 -0.41 -4.76 118.70 117.96 3fji s GLU 90 Ca 0.38 -0.53 -0.04 0.00 0.00 0.00 0.00 54.97 54.78 3fji s GLU 90 Cb -0.20 -1.35 0.00 0.00 2.00 0.00 0.00 34.13 34.58 3fji s GLU 90 CO 0.22 0.22 0.47 0.39 -0.56 0.00 0.00 175.26 176.01 3fji n GLU 91 N 3.12 -4.16 -1.32 4.30 1.02 -1.26 -1.48 120.64 120.86 3fji n GLU 91 Ca -0.18 0.93 -0.13 0.00 -0.02 0.00 0.00 57.16 57.77 3fji n GLU 91 Cb 0.53 -5.73 -0.05 0.00 -0.02 0.00 0.00 31.44 26.17 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 -2.36 -4.38 0.13 1.62 4.13 -1.26 -4.59 115.26 108.55 3fji n ASN 92 Ca -0.14 0.32 0.00 0.00 1.68 0.00 0.00 54.58 56.43 3fji n ASN 92 Cb 0.64 -3.67 0.00 0.00 -1.54 0.00 0.00 39.78 35.21 3fji n ASN 92 CO 0.00 0.00 0.00 1.57 0.28 0.00 0.00 177.26 179.11 3fji n HIS 93 N -1.97 -2.53 -1.33 3.10 -0.00 -0.92 -5.15 115.22 106.43 3fji n HIS 93 Ca -0.13 0.57 -0.29 0.00 0.46 0.00 0.00 57.72 58.33 3fji n HIS 93 Cb 0.50 1.17 0.14 0.00 -0.12 0.00 0.00 29.99 31.69 3fji n HIS 93 CO 0.00 0.00 0.00 0.71 0.46 0.00 0.00 176.34 177.51 3fji s TYR 94 N -1.77 2.38 -0.09 1.57 1.51 -0.55 -4.80 117.35 115.60 3fji s TYR 94 Ca 0.00 1.05 -0.01 0.00 -1.01 0.00 0.00 57.07 57.10 3fji s TYR 94 Cb 0.00 -3.24 -0.03 0.00 -0.11 0.00 0.00 41.96 38.58 3fji s TYR 94 CO 0.00 -2.44 -0.03 -0.80 -1.11 0.00 0.00 175.55 171.17 3fji s ASN 95 N -3.66 4.96 0.02 2.29 -0.87 -0.69 -1.28 114.94 115.72 3fji s ASN 95 Ca 0.64 0.04 0.05 0.00 -1.57 0.00 0.00 52.86 52.01 3fji s ASN 95 Cb -0.17 -1.43 -0.02 0.00 -0.02 0.00 0.00 41.25 39.61 3fji s ASN 95 CO 0.56 0.33 -0.15 0.42 -2.57 0.00 0.00 177.10 175.70 3fji s THR 96 N -0.62 1.16 -0.13 1.60 -4.23 0.28 -1.61 115.64 112.09 3fji s THR 96 Ca 0.10 -0.90 0.03 0.00 -1.18 0.00 0.00 61.69 59.73 3fji s THR 96 Cb -0.12 -1.02 0.01 0.00 1.34 0.00 0.00 72.50 72.71 3fji s THR 96 CO 0.02 0.11 -0.21 -0.31 -0.54 0.00 0.00 174.62 173.69 3fji s TYR 97 N -0.69 2.54 -0.10 3.99 2.02 -1.25 -0.80 117.35 123.05 3fji s TYR 97 Ca 0.03 -1.25 0.01 0.00 -0.37 0.00 0.00 57.07 55.50 3fji s TYR 97 Cb -0.07 -1.74 -0.02 0.00 -0.40 0.00 0.00 41.96 39.73 3fji s TYR 97 CO 0.01 -0.57 -0.13 0.42 -1.57 0.00 0.00 175.55 173.70 3fji s ILE 98 N 0.80 3.07 0.20 2.71 1.01 -0.30 -1.50 121.20 127.19 3fji s ILE 98 Ca -0.08 -0.68 -0.32 0.00 0.00 0.00 0.00 60.65 59.56 3fji s ILE 98 Cb -0.16 -2.25 -0.12 0.00 0.01 0.00 0.00 42.46 39.94 3fji s ILE 98 CO -0.01 0.55 1.70 -0.24 0.00 0.00 0.00 174.94 176.94 3fji n SER 99 N 3.03 3.81 -0.03 3.58 2.88 -0.27 0.58 113.62 127.20 3fji n SER 99 Ca -0.18 1.06 -0.14 0.00 -1.33 0.00 0.00 58.87 58.29 3fji n SER 99 Cb 0.52 -1.54 -0.11 0.00 -0.75 0.00 0.00 64.21 62.34 3fji n SER 99 CO 0.00 0.00 0.00 0.50 -1.23 0.00 0.00 175.04 174.31 3fji h LYS 100 N 6.64 0.06 -0.86 -1.46 3.64 -1.78 0.27 116.57 123.08 3fji h LYS 100 Ca -0.44 -0.05 0.12 0.00 -1.27 0.00 0.00 60.65 59.01 3fji h LYS 100 Cb 1.21 0.01 -0.08 0.00 -0.41 0.00 0.00 32.23 32.96 3fji h LYS 100 CO 0.94 0.70 0.49 -0.22 -2.27 0.00 0.00 179.45 179.09 3fji h LYS 101 N -0.57 0.75 -0.43 1.90 3.64 -1.84 -1.27 116.57 118.76 3fji h LYS 101 Ca -0.00 -0.05 -0.02 0.00 -1.27 0.00 0.00 60.65 59.31 3fji h LYS 101 Cb 0.71 -0.17 -0.01 0.00 -0.41 0.00 0.00 32.23 32.34 3fji h LYS 101 CO 0.01 0.50 0.02 0.72 -2.27 0.00 0.00 179.45 178.43 3fji n HIS 102 N -4.76 1.56 -0.26 1.91 8.25 -1.20 -4.71 115.22 116.01 3fji n HIS 102 Ca 0.16 -0.85 -0.03 0.00 -0.26 0.00 0.00 57.72 56.74 3fji n HIS 102 Cb 0.34 -0.43 0.03 0.00 1.12 0.00 0.00 29.99 31.05 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 2.82 0.11 0.00 -1.41 0.00 0.79 0.30 119.26 121.87 3fji h ALA 103 Ca 0.02 0.22 0.00 0.00 0.00 0.00 0.00 54.91 55.15 3fji h ALA 103 Cb 1.75 0.80 0.00 0.00 0.00 0.00 0.00 17.79 20.34 3fji h ALA 103 CO 0.38 -0.61 0.18 1.05 0.00 0.00 0.00 179.25 180.25 3fji h GLU 104 N -0.09 0.00 -0.03 0.00 9.09 -1.84 0.13 114.58 121.84 3fji h GLU 104 Ca 0.29 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.70 3fji h GLU 104 Cb 0.57 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.67 3fji h GLU 104 CO -0.78 0.00 -0.00 1.63 0.05 0.00 0.00 179.01 179.91 3fji n LYS 105 N -2.55 2.13 -3.56 1.06 5.02 0.10 -4.99 118.16 115.37 3fji n LYS 105 Ca -0.02 -1.64 -0.21 0.00 -2.02 0.00 0.00 58.31 54.43 3fji n LYS 105 Cb 0.22 -1.47 0.07 0.00 -0.02 0.00 0.00 35.03 33.84 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 0.99 -3.31 -4.42 4.39 4.13 0.44 -4.95 115.26 112.53 3fji n ASN 106 Ca 0.15 -0.65 -0.44 0.00 1.68 0.00 0.00 54.58 55.33 3fji n ASN 106 Cb 0.53 -4.81 -0.06 0.00 -1.54 0.00 0.00 39.78 33.89 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 -3.40 3.08 0.76 3.10 0.52 -1.25 -4.56 118.94 117.19 3fji s TRP 107 Ca 0.22 -0.71 -0.05 0.00 0.02 0.00 0.00 56.10 55.58 3fji s TRP 107 Cb -0.10 -3.56 0.16 0.00 -1.15 0.00 0.00 33.47 28.82 3fji s TRP 107 CO 0.75 -1.03 1.04 1.19 0.02 0.00 0.00 176.95 178.92 3fji n PHE 108 N 5.99 -3.29 -4.07 -1.98 3.01 -1.26 -1.12 117.46 114.74 3fji n PHE 108 Ca -0.08 -1.49 -0.35 0.00 1.01 0.00 0.00 57.45 56.54 3fji n PHE 108 Cb 0.44 -0.78 -0.12 0.00 -0.01 0.00 0.00 39.48 39.02 3fji n PHE 108 CO 0.00 0.00 0.00 0.08 1.01 0.00 0.00 176.76 177.85 3fji s VAL 109 N -3.17 4.07 0.16 -4.37 1.01 -0.56 -4.50 120.40 113.04 3fji s VAL 109 Ca 0.65 -0.28 -0.10 0.00 0.00 0.00 0.00 61.98 62.26 3fji s VAL 109 Cb -0.03 -2.84 -0.00 0.00 0.00 0.00 0.00 36.38 33.51 3fji s VAL 109 CO 0.44 0.43 0.30 -0.83 0.00 0.00 0.00 175.10 175.44 3fji s GLY 110 N 0.93 0.38 -0.03 4.51 0.00 -1.26 -4.21 107.32 107.64 3fji s GLY 110 Ca 0.02 -0.79 0.01 0.00 0.00 0.00 0.00 44.72 43.96 3fji s GLY 110 CO 0.02 -0.77 -0.03 1.08 0.00 0.00 0.00 173.10 173.41 3fji s LEU 111 N -2.95 1.35 0.84 0.66 1.43 -0.65 -2.15 118.68 117.21 3fji s LEU 111 Ca 0.15 -0.08 -0.12 0.00 -1.03 0.00 0.00 54.13 53.05 3fji s LEU 111 Cb 0.03 -0.34 0.10 0.00 0.03 0.00 0.00 46.19 46.01 3fji s LEU 111 CO -0.01 -0.06 1.10 -0.54 0.23 0.00 0.00 176.35 177.07 3fji s LYS 112 N 0.83 1.71 0.58 1.70 1.02 -0.19 -4.42 119.74 120.97 3fji s LYS 112 Ca -0.10 0.64 0.29 0.00 0.02 0.00 0.00 55.97 56.82 3fji s LYS 112 Cb -0.13 -1.87 1.77 0.00 -0.52 0.00 0.00 37.83 37.08 3fji s LYS 112 CO -0.01 -1.88 2.24 0.87 -0.92 0.00 0.00 175.35 175.65 3fji h LYS 113 N -1.28 0.00 0.00 1.68 1.57 -1.89 -0.69 116.57 115.96 3fji h LYS 113 Ca -0.48 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.30 3fji h LYS 113 Cb 1.28 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.59 3fji h LYS 113 CO 0.58 0.01 0.00 0.27 -0.57 0.00 0.00 179.45 179.74 3fji n ASN 114 N -3.89 0.00 0.00 0.86 2.04 -1.26 -4.59 115.26 108.42 3fji n ASN 114 Ca -0.03 -1.09 0.00 0.00 -0.44 0.00 0.00 54.58 53.02 3fji n ASN 114 Cb 0.09 0.00 0.00 0.00 -2.53 0.00 0.00 39.78 37.34 3fji n ASN 114 CO 0.00 0.00 0.00 0.61 -0.44 0.00 0.00 177.26 177.43 3fji n GLY 115 N 0.94 0.78 3.85 4.83 0.00 -0.26 -4.99 105.19 110.34 3fji n GLY 115 Ca 0.22 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.89 3fji n GLY 115 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 3fji s SER 116 N -2.83 6.80 0.18 1.61 0.01 -1.26 -0.65 113.70 117.56 3fji s SER 116 Ca 0.00 1.06 -0.32 0.00 1.31 0.00 0.00 55.95 58.00 3fji s SER 116 Cb 0.00 -2.28 -0.11 0.00 0.21 0.00 0.00 66.02 63.84 3fji s SER 116 CO 0.00 0.08 1.75 -0.69 0.41 0.00 0.00 173.24 174.80 3fji s VAL 117 N -1.50 2.21 -0.09 3.43 1.01 -1.26 -1.02 120.40 123.18 3fji s VAL 117 Ca 0.39 0.04 -0.16 0.00 0.00 0.00 0.00 61.98 62.25 3fji s VAL 117 Cb -0.15 -3.03 -0.05 0.00 0.00 0.00 0.00 36.38 33.16 3fji s VAL 117 CO 0.19 0.00 0.41 -0.75 0.00 0.00 0.00 175.10 174.95 3fji s LYS 118 N 1.68 4.16 0.49 2.72 2.20 -0.91 -4.83 119.74 125.25 3fji s LYS 118 Ca 0.77 0.35 -0.21 0.00 -0.36 0.00 0.00 55.97 56.51 3fji s LYS 118 Cb -0.48 -3.36 -0.07 0.00 -1.51 0.00 0.00 37.83 32.41 3fji s LYS 118 CO 0.33 0.37 1.15 1.03 -0.36 0.00 0.00 175.35 177.87 3fji s ARG 119 N -0.02 3.60 0.19 4.03 0.52 -1.26 -4.29 118.95 121.72 3fji s ARG 119 Ca 0.23 1.70 -0.15 0.00 -0.52 0.00 0.00 55.73 56.99 3fji s ARG 119 Cb -0.15 -2.24 0.17 0.00 0.52 0.00 0.00 34.95 33.25 3fji s ARG 119 CO 0.10 -0.66 1.65 0.78 0.02 0.00 0.00 175.30 177.19 3fji h GLY 120 N 1.71 0.41 1.16 -3.53 0.00 -0.69 -0.51 103.07 101.61 3fji h GLY 120 Ca -0.50 0.15 0.11 0.00 0.00 0.00 0.00 47.33 47.09 3fji h GLY 120 CO 0.59 -0.19 0.32 -2.55 0.00 0.00 0.00 176.54 174.71 3fji h PRO 121 N 0.02 0.10 0.08 4.80 0.11 -1.85 -1.50 132.00 133.76 3fji h PRO 121 Ca 0.25 -0.01 -0.25 0.00 0.11 0.00 0.00 66.00 66.10 3fji h PRO 121 Cb 0.38 -0.02 -0.01 0.00 0.11 0.00 0.00 31.00 31.46 3fji h PRO 121 CO -0.51 0.07 -1.18 0.00 -0.21 0.00 0.00 178.00 176.17 3fji h ARG 122 N 0.10 0.16 -6.95 1.05 2.47 -1.52 -3.46 114.38 106.23 3fji h ARG 122 Ca 0.21 -0.27 -0.47 0.00 -1.26 0.00 0.00 59.98 58.19 3fji h ARG 122 Cb 0.71 0.10 -0.00 0.00 -1.65 0.00 0.00 29.97 29.13 3fji h ARG 122 CO -0.02 1.11 0.38 0.95 0.56 0.00 0.00 179.97 182.95 3fji s THR 123 N -2.67 3.98 0.15 2.04 -4.23 -0.46 -5.01 115.64 109.45 3fji s THR 123 Ca -0.02 1.52 -0.24 0.00 -1.18 0.00 0.00 61.69 61.77 3fji s THR 123 Cb 0.08 -3.78 0.07 0.00 1.34 0.00 0.00 72.50 70.21 3fji s THR 123 CO 0.86 0.01 0.67 -1.38 -0.54 0.00 0.00 174.62 174.23 3fji s HIS 124 N -1.72 -0.45 0.68 3.99 -3.43 -1.26 -4.62 115.29 108.48 3fji s HIS 124 Ca 0.56 0.22 -0.17 0.00 -0.80 0.00 0.00 55.06 54.87 3fji s HIS 124 Cb -0.19 0.58 -0.07 0.00 -1.43 0.00 0.00 32.58 31.47 3fji s HIS 124 CO 0.24 -0.86 0.34 0.66 -2.00 0.00 0.00 174.74 173.12 3fji n TYR 125 N -0.37 -1.40 0.00 0.38 4.01 -1.26 -2.50 117.16 116.02 3fji n TYR 125 Ca -0.14 0.36 0.00 0.00 -0.16 0.00 0.00 57.90 57.96 3fji n TYR 125 Cb 0.64 -1.86 0.00 0.00 -0.31 0.00 0.00 39.34 37.81 3fji n TYR 125 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3fji n GLY 126 N 1.93 2.33 3.89 2.72 0.00 -1.26 -5.04 105.19 109.76 3fji n GLY 126 Ca 0.09 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.82 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 -0.37 3.72 0.32 1.61 -0.21 -1.04 -4.99 119.66 118.69 3fji s GLN 127 Ca 0.00 0.34 0.18 0.00 0.02 0.00 0.00 55.36 55.91 3fji s GLN 127 Cb 0.00 -2.43 0.14 0.00 1.00 0.00 0.00 33.01 31.72 3fji s GLN 127 CO 0.00 -0.02 1.44 0.87 -2.12 0.00 0.00 175.29 175.46 3fji h LYS 128 N 1.17 0.00 0.00 2.91 1.79 -1.96 -3.29 116.57 117.18 3fji h LYS 128 Ca -0.47 0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 57.99 3fji h LYS 128 Cb 1.19 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 31.84 3fji h LYS 128 CO 0.64 0.30 -0.05 0.00 -1.08 0.00 0.00 179.45 179.26 3fji h ALA 129 N 1.69 1.23 -0.00 3.86 0.00 -1.92 -2.95 119.26 121.16 3fji h ALA 129 Ca -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.86 3fji h ALA 129 Cb 1.25 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.03 3fji h ALA 129 CO 0.04 0.06 -0.63 0.44 0.00 0.00 0.00 179.25 179.16 3fji n ILE 130 N -3.48 0.00 -2.64 0.00 -5.35 -1.24 -1.64 119.36 105.01 3fji n ILE 130 Ca -0.02 -0.08 -0.43 0.00 -0.27 0.00 0.00 62.75 61.95 3fji n ILE 130 Cb 0.16 0.78 -0.02 0.00 -1.74 0.00 0.00 39.64 38.81 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 -2.79 3.73 0.37 7.28 1.43 -1.12 -4.40 118.68 123.19 3fji s LEU 131 Ca 0.14 0.49 0.08 0.00 -1.03 0.00 0.00 54.13 53.81 3fji s LEU 131 Cb 0.17 -3.49 -0.06 0.00 0.03 0.00 0.00 46.19 42.85 3fji s LEU 131 CO 0.70 -1.17 0.06 -0.36 0.23 0.00 0.00 176.35 175.81 3fji s PHE 132 N 4.23 2.56 -0.05 0.29 0.40 -0.63 -2.27 117.98 122.50 3fji s PHE 132 Ca 0.46 -0.52 -0.02 0.00 -0.60 0.00 0.00 56.93 56.25 3fji s PHE 132 Cb -0.08 -1.67 0.03 0.00 0.51 0.00 0.00 43.02 41.81 3fji s PHE 132 CO 0.29 0.39 0.07 -0.51 0.70 0.00 0.00 175.22 176.15 3fji s LEU 133 N -3.77 0.16 -0.80 -0.37 1.02 0.11 -1.70 118.68 113.32 3fji s LEU 133 Ca 0.37 0.01 -0.26 0.00 0.02 0.00 0.00 54.13 54.27 3fji s LEU 133 Cb 0.03 -0.14 0.02 0.00 0.02 0.00 0.00 46.19 46.11 3fji s LEU 133 CO 0.20 -0.26 1.51 -2.16 0.02 0.00 0.00 176.35 175.66 3fji s PRO 134 N 2.17 3.10 -0.05 1.29 0.04 -1.26 -1.02 135.00 139.27 3fji s PRO 134 Ca 0.05 -0.29 -0.17 0.00 0.04 0.00 0.00 61.00 60.63 3fji s PRO 134 Cb -0.12 -4.61 -0.05 0.00 0.04 0.00 0.00 34.50 29.75 3fji s PRO 134 CO -0.04 -2.42 0.46 -0.51 0.04 0.00 0.00 177.00 174.53 3fji s LEU 135 N 6.72 4.38 0.33 -3.56 1.43 0.74 -4.82 118.68 123.90 3fji s LEU 135 Ca 0.48 0.92 -0.28 0.00 -1.03 0.00 0.00 54.13 54.22 3fji s LEU 135 Cb -0.07 -2.67 -0.13 0.00 0.03 0.00 0.00 46.19 43.35 3fji s LEU 135 CO 0.08 0.15 1.24 -2.65 0.23 0.00 0.00 176.35 175.41 3fji n PRO 136 N 2.77 1.99 0.00 1.29 -0.02 -1.26 0.14 135.00 139.91 3fji n PRO 136 Ca -0.10 0.70 0.00 0.00 -2.02 0.00 0.00 63.50 62.08 3fji n PRO 136 Cb 0.52 -2.24 0.00 0.00 -0.02 0.00 0.00 33.50 31.75 3fji n PRO 136 CO 0.00 0.00 0.00 1.33 1.98 0.00 0.00 175.50 178.81