#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pfj n ALA 2 N 0.00 -0.21 -0.11 -5.12 0.00 -1.26 -3.62 120.51 110.19 1pfj n ALA 2 Ca 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 53.44 53.37 1pfj n ALA 2 Cb 0.00 0.00 0.13 0.00 0.00 0.00 0.00 19.45 19.58 1pfj n ALA 2 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.50 175.13 1pfj n THR 3 N -1.62 1.94 -1.52 0.00 5.66 -1.26 -4.90 114.28 112.59 1pfj n THR 3 Ca 0.00 -0.92 -0.32 0.00 -3.05 0.00 0.00 64.05 59.76 1pfj n THR 3 Cb 0.00 -0.62 -0.14 0.00 -1.55 0.00 0.00 70.33 68.03 1pfj n THR 3 CO 0.00 0.00 0.00 -0.24 -3.05 0.00 0.00 175.07 171.78 1pfj n SER 4 N -0.14 0.39 -0.33 1.09 2.88 -1.24 -4.83 113.62 111.44 1pfj n SER 4 Ca 0.26 -0.31 0.00 0.00 -1.33 0.00 0.00 58.87 57.49 1pfj n SER 4 Cb 1.00 -1.03 0.00 0.00 -0.75 0.00 0.00 64.21 63.44 1pfj n SER 4 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1pfj n SER 5 N 11.15 0.00 -4.70 -3.46 7.64 -1.26 -4.91 113.62 118.08 1pfj n SER 5 Ca 0.59 0.00 -0.30 0.00 1.01 0.00 0.00 58.87 60.17 1pfj n SER 5 Cb 0.20 0.00 0.14 0.00 -1.01 0.00 0.00 64.21 63.54 1pfj n SER 5 CO 0.00 0.00 0.00 -1.61 -3.01 0.00 0.00 175.04 170.42 1pfj s GLU 6 N 3.62 1.30 -0.24 1.43 8.01 -1.26 -5.02 118.70 126.54 1pfj s GLU 6 Ca 0.00 1.11 0.03 0.00 0.01 0.00 0.00 54.97 56.12 1pfj s GLU 6 Cb 0.00 -1.79 0.05 0.00 -4.31 0.00 0.00 34.13 28.08 1pfj s GLU 6 CO 0.00 -2.30 -0.13 -1.21 0.01 0.00 0.00 175.26 171.64 1pfj s GLU 7 N -4.81 2.38 0.17 1.61 2.02 -1.26 -5.11 118.70 113.71 1pfj s GLU 7 Ca 0.64 -1.23 0.01 0.00 0.02 0.00 0.00 54.97 54.41 1pfj s GLU 7 Cb -0.20 -2.82 -0.04 0.00 0.10 0.00 0.00 34.13 31.18 1pfj s GLU 7 CO 0.58 -0.50 0.33 0.14 0.02 0.00 0.00 175.26 175.83 1pfj s VAL 8 N 1.15 5.28 -0.19 2.63 -7.23 -1.26 -3.09 120.40 117.68 1pfj s VAL 8 Ca -0.06 -0.56 0.16 0.00 -1.81 0.00 0.00 61.98 59.70 1pfj s VAL 8 Cb -0.19 -3.74 -0.24 0.00 0.56 0.00 0.00 36.38 32.77 1pfj s VAL 8 CO -0.07 -0.13 0.12 -0.11 -0.31 0.00 0.00 175.10 174.60 1pfj n LEU 9 N -0.62 0.40 -3.63 1.32 7.94 -1.12 -4.75 117.00 116.55 1pfj n LEU 9 Ca -0.06 0.04 -0.03 0.00 -1.11 0.00 0.00 56.01 54.85 1pfj n LEU 9 Cb 0.54 0.31 -0.04 0.00 0.53 0.00 0.00 43.42 44.76 1pfj n LEU 9 CO 0.48 0.53 1.10 -0.22 -1.11 0.00 0.00 177.39 178.18 1pfj s LEU 10 N -5.67 -0.09 -0.02 -1.96 0.20 -0.99 -5.03 118.68 105.11 1pfj s LEU 10 Ca -0.12 0.09 0.03 0.00 0.69 0.00 0.00 54.13 54.82 1pfj s LEU 10 Cb 0.07 1.20 -0.00 0.00 -0.43 0.00 0.00 46.19 47.02 1pfj s LEU 10 CO 0.81 -0.08 -0.11 -0.51 -0.29 0.00 0.00 176.35 176.17 1pfj s ILE 11 N -1.07 0.91 -0.11 6.68 -1.16 -1.26 0.12 121.20 125.31 1pfj s ILE 11 Ca 0.07 -0.45 0.01 0.00 -0.51 0.00 0.00 60.65 59.77 1pfj s ILE 11 Cb -0.01 -0.79 0.02 0.00 0.61 0.00 0.00 42.46 42.29 1pfj s ILE 11 CO -0.06 0.27 -0.12 0.68 -2.81 0.00 0.00 174.94 172.90 1pfj s VAL 12 N 0.02 1.28 0.00 4.00 -7.23 0.11 -4.95 120.40 113.63 1pfj s VAL 12 Ca -0.01 -0.49 0.00 0.00 -1.81 0.00 0.00 61.98 59.68 1pfj s VAL 12 Cb -0.08 -1.21 0.00 0.00 0.56 0.00 0.00 36.38 35.65 1pfj s VAL 12 CO 0.00 0.40 0.27 0.29 -0.31 0.00 0.00 175.10 175.75 1pfj n LYS 13 N 4.49 0.00 -1.64 4.82 5.02 -1.26 -0.31 118.16 129.29 1pfj n LYS 13 Ca -0.17 0.00 -0.56 0.00 -2.02 0.00 0.00 58.31 55.56 1pfj n LYS 13 Cb 0.51 -0.73 -0.07 0.00 -0.02 0.00 0.00 35.03 34.71 1pfj n LYS 13 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 1pfj n LYS 14 N -0.40 1.15 -3.82 1.97 4.01 -1.26 -2.61 118.16 117.20 1pfj n LYS 14 Ca 0.00 0.40 -0.12 0.00 -0.51 0.00 0.00 58.31 58.08 1pfj n LYS 14 Cb 0.00 -2.18 -0.11 0.00 -0.51 0.00 0.00 35.03 32.23 1pfj n LYS 14 CO 0.00 0.00 0.00 0.08 -1.11 0.00 0.00 177.40 176.37 1pfj s VAL 15 N 4.45 0.04 -0.05 -0.18 1.01 0.56 -4.79 120.40 121.44 1pfj s VAL 15 Ca 1.01 -0.30 0.06 0.00 0.00 0.00 0.00 61.98 62.76 1pfj s VAL 15 Cb -1.03 -0.39 -0.01 0.00 0.00 0.00 0.00 36.38 34.95 1pfj s VAL 15 CO 0.62 -0.16 -0.23 -0.60 0.00 0.00 0.00 175.10 174.73 1pfj s ARG 16 N -0.59 2.26 -0.06 2.72 3.52 0.81 0.20 118.95 127.82 1pfj s ARG 16 Ca -0.07 -0.82 -0.03 0.00 -0.13 0.00 0.00 55.73 54.68 1pfj s ARG 16 Cb -0.04 -1.96 0.03 0.00 -1.56 0.00 0.00 34.95 31.42 1pfj s ARG 16 CO 0.01 0.37 0.14 1.14 -0.81 0.00 0.00 175.30 176.15 1pfj s GLN 17 N -0.17 0.11 0.49 5.12 -2.07 0.17 0.21 119.66 123.52 1pfj s GLN 17 Ca -0.02 0.30 0.21 0.00 -1.82 0.00 0.00 55.36 54.03 1pfj s GLN 17 Cb -0.12 -0.08 0.73 0.00 -1.09 0.00 0.00 33.01 32.44 1pfj s GLN 17 CO 0.03 -0.11 1.04 1.63 -1.32 0.00 0.00 175.29 176.56 1pfj n LYS 18 N 3.75 0.01 0.05 9.60 5.02 -1.26 0.12 118.16 135.45 1pfj n LYS 18 Ca -0.21 0.82 -0.05 0.00 -2.02 0.00 0.00 58.31 56.85 1pfj n LYS 18 Cb 0.55 -2.05 -0.03 0.00 -0.02 0.00 0.00 35.03 33.47 1pfj n LYS 18 CO 0.00 0.00 0.00 1.57 -0.52 0.00 0.00 177.40 178.45 1pfj h LYS 19 N 0.00 -0.22 -3.65 1.97 2.10 -1.94 -3.49 116.57 111.35 1pfj h LYS 19 Ca 0.39 0.02 -0.06 0.00 -2.00 0.00 0.00 60.65 59.00 1pfj h LYS 19 Cb 2.37 0.05 -0.09 0.00 -0.90 0.00 0.00 32.23 33.66 1pfj h LYS 19 CO -0.00 -0.06 -0.12 -1.14 -2.00 0.00 0.00 179.45 176.12 1pfj s GLN 20 N -2.46 1.50 -0.15 0.07 0.74 0.32 -5.12 119.66 114.56 1pfj s GLN 20 Ca -0.05 -1.22 -0.05 0.00 0.05 0.00 0.00 55.36 54.09 1pfj s GLN 20 Cb 0.00 0.47 -0.04 0.00 1.10 0.00 0.00 33.01 34.54 1pfj s GLN 20 CO 0.18 -0.62 0.03 -0.51 -0.55 0.00 0.00 175.29 173.81 1pfj s ASP 21 N -3.00 5.36 0.20 6.67 1.01 -1.26 0.41 116.67 126.05 1pfj s ASP 21 Ca 0.21 0.06 -0.23 0.00 0.71 0.00 0.00 52.55 53.30 1pfj s ASP 21 Cb -0.00 -1.81 0.05 0.00 1.01 0.00 0.00 42.92 42.16 1pfj s ASP 21 CO 0.07 0.23 0.75 -0.83 0.21 0.00 0.00 175.17 175.60 1pfj s GLY 22 N 0.02 -0.29 0.02 0.21 0.00 0.54 -4.73 107.32 103.09 1pfj s GLY 22 Ca 0.04 0.11 -0.25 0.00 0.00 0.00 0.00 44.72 44.61 1pfj s GLY 22 CO 0.02 0.03 0.77 0.00 0.00 0.00 0.00 173.10 173.92 1pfj s ALA 23 N -3.68 3.35 -0.13 3.20 0.00 0.22 -0.32 121.76 124.39 1pfj s ALA 23 Ca 0.08 0.27 -0.03 0.00 0.00 0.00 0.00 51.96 52.29 1pfj s ALA 23 Cb -0.03 -3.01 -0.03 0.00 0.00 0.00 0.00 23.12 20.05 1pfj s ALA 23 CO -0.01 0.02 -0.03 -0.51 0.00 0.00 0.00 175.76 175.23 1pfj s LEU 24 N 0.15 3.34 -0.07 0.00 1.43 0.58 0.22 118.68 124.34 1pfj s LEU 24 Ca 0.39 -0.04 0.02 0.00 -1.03 0.00 0.00 54.13 53.47 1pfj s LEU 24 Cb -0.20 -1.78 -0.03 0.00 0.03 0.00 0.00 46.19 44.21 1pfj s LEU 24 CO 0.22 0.25 -0.10 -0.31 0.23 0.00 0.00 176.35 176.64 1pfj s TYR 25 N -0.11 2.83 -0.05 0.29 2.02 0.73 0.04 117.35 123.10 1pfj s TYR 25 Ca 0.03 -0.11 0.06 0.00 -0.37 0.00 0.00 57.07 56.68 1pfj s TYR 25 Cb -0.13 -1.69 -0.02 0.00 -0.40 0.00 0.00 41.96 39.72 1pfj s TYR 25 CO 0.02 0.22 -0.22 -1.17 -1.57 0.00 0.00 175.55 172.83 1pfj s LEU 26 N -0.66 2.24 -0.01 -1.29 0.20 0.33 0.06 118.68 119.56 1pfj s LEU 26 Ca 0.10 -0.43 0.02 0.00 0.69 0.00 0.00 54.13 54.51 1pfj s LEU 26 Cb -0.11 -1.42 -0.00 0.00 -0.43 0.00 0.00 46.19 44.22 1pfj s LEU 26 CO 0.01 0.28 -0.07 -0.32 -0.29 0.00 0.00 176.35 175.96 1pfj s MET 27 N -0.34 0.61 0.18 1.98 -2.45 0.28 -2.36 119.30 117.21 1pfj s MET 27 Ca 0.02 -0.26 -0.19 0.00 -1.25 0.00 0.00 55.69 54.01 1pfj s MET 27 Cb -0.12 -0.59 0.13 0.00 1.25 0.00 0.00 34.83 35.50 1pfj s MET 27 CO 0.02 0.15 1.36 0.00 1.05 0.00 0.00 175.02 177.60 1pfj n ALA 28 N 2.93 -0.25 0.49 4.11 0.00 -1.18 -0.07 120.51 126.54 1pfj n ALA 28 Ca -0.14 0.84 0.12 0.00 0.00 0.00 0.00 53.44 54.26 1pfj n ALA 28 Cb 0.57 -0.31 0.22 0.00 0.00 0.00 0.00 19.45 19.93 1pfj n ALA 28 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 1pfj h GLU 29 N 0.00 0.00 -3.14 0.00 4.57 -1.95 -3.45 114.58 110.61 1pfj h GLU 29 Ca 0.26 0.00 -0.01 0.00 -1.18 0.00 0.00 59.36 58.43 1pfj h GLU 29 Cb 0.48 0.00 -0.10 0.00 -0.16 0.00 0.00 28.75 28.96 1pfj h GLU 29 CO -0.86 0.00 0.13 -0.98 -1.18 0.00 0.00 179.01 176.12 1pfj s ARG 30 N -3.18 1.39 -0.14 1.92 3.03 0.90 0.08 118.95 122.94 1pfj s ARG 30 Ca 0.07 -0.72 -0.01 0.00 2.03 0.00 0.00 55.73 57.10 1pfj s ARG 30 Cb 0.12 0.56 -0.02 0.00 -1.03 0.00 0.00 34.95 34.58 1pfj s ARG 30 CO 0.69 -0.60 -0.11 0.42 -1.13 0.00 0.00 175.30 174.57 1pfj s ILE 31 N -3.83 3.23 0.26 4.99 1.01 -0.33 0.10 121.20 126.64 1pfj s ILE 31 Ca 0.06 -0.59 0.09 0.00 0.00 0.00 0.00 60.65 60.20 1pfj s ILE 31 Cb -0.02 -2.38 -0.04 0.00 0.01 0.00 0.00 42.46 40.04 1pfj s ILE 31 CO -0.06 0.51 0.08 0.00 0.00 0.00 0.00 174.94 175.47 1pfj s ALA 32 N 0.43 3.34 0.01 9.38 0.00 0.11 -0.89 121.76 134.14 1pfj s ALA 32 Ca -0.08 -1.56 0.00 0.00 0.00 0.00 0.00 51.96 50.32 1pfj s ALA 32 Cb -0.15 -0.99 -0.01 0.00 0.00 0.00 0.00 23.12 21.97 1pfj s ALA 32 CO 0.04 0.26 -0.02 -0.46 0.00 0.00 0.00 175.76 175.58 1pfj s TRP 33 N -2.25 0.17 -0.19 0.00 -0.00 -0.34 -0.19 118.94 116.15 1pfj s TRP 33 Ca 0.32 -0.26 -0.06 0.00 -0.00 0.00 0.00 56.10 56.10 1pfj s TRP 33 Cb -0.07 -0.12 0.09 0.00 -0.00 0.00 0.00 33.47 33.37 1pfj s TRP 33 CO 0.22 -0.09 0.39 0.00 -0.00 0.00 0.00 176.95 177.47 1pfj s ALA 34 N -0.72 -1.04 0.00 5.86 0.00 0.13 0.25 121.76 126.24 1pfj s ALA 34 Ca -0.07 1.35 0.00 0.00 0.00 0.00 0.00 51.96 53.23 1pfj s ALA 34 Cb -0.05 -1.30 0.00 0.00 0.00 0.00 0.00 23.12 21.77 1pfj s ALA 34 CO -0.00 -0.78 0.00 -0.35 0.00 0.00 0.00 175.76 174.62 1pfj n PRO 35 N 5.38 3.31 -0.56 0.00 -0.04 -1.26 0.69 135.00 142.52 1pfj n PRO 35 Ca -0.08 0.00 -0.10 0.00 -0.04 0.00 0.00 63.50 63.29 1pfj n PRO 35 Cb 0.50 0.00 0.05 0.00 -0.04 0.00 0.00 33.50 34.00 1pfj n PRO 35 CO 0.00 0.00 0.00 -0.85 -0.04 0.00 0.00 175.50 174.61 1pfj n GLU 36 N 0.00 1.48 0.00 0.54 0.28 -1.26 -4.77 120.64 116.91 1pfj n GLU 36 Ca 0.00 -1.05 0.00 0.00 -0.16 0.00 0.00 57.16 55.95 1pfj n GLU 36 Cb 0.00 -1.41 0.00 0.00 1.43 0.00 0.00 31.44 31.46 1pfj n GLU 36 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1pfj n GLY 37 N 0.25 -2.60 2.67 -1.84 0.00 -1.26 -4.96 105.19 97.44 1pfj n GLY 37 Ca 0.21 -0.24 -0.10 0.00 0.00 0.00 0.00 46.02 45.89 1pfj n GLY 37 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1pfj n LYS 38 N 0.00 1.00 0.00 1.61 4.81 -1.26 -5.08 118.16 119.24 1pfj n LYS 38 Ca 0.00 -2.09 0.00 0.00 -0.87 0.00 0.00 58.31 55.35 1pfj n LYS 38 Cb 0.00 -1.13 0.00 0.00 0.02 0.00 0.00 35.03 33.92 1pfj n LYS 38 CO 0.00 0.00 0.00 -0.25 1.17 0.00 0.00 177.40 178.32 1pfj n ASP 39 N 0.43 0.41 0.00 3.14 9.92 -1.26 -5.08 116.55 124.11 1pfj n ASP 39 Ca 0.08 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.34 1pfj n ASP 39 Cb 0.69 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 41.17 1pfj n ASP 39 CO 0.00 0.00 0.00 0.54 0.13 0.00 0.00 177.20 177.87 1pfj n ARG 40 N 0.00 0.00 -2.83 -1.24 5.12 -1.26 -5.09 116.66 111.36 1pfj n ARG 40 Ca 0.00 0.00 -0.14 0.00 -1.93 0.00 0.00 57.85 55.78 1pfj n ARG 40 Cb 0.00 -0.39 -0.01 0.00 -1.16 0.00 0.00 32.46 30.90 1pfj n ARG 40 CO 0.00 0.00 0.00 1.19 -1.93 0.00 0.00 177.63 176.89 1pfj n PHE 41 N -2.74 -0.54 0.00 -1.55 3.01 -1.26 -4.71 117.46 109.67 1pfj n PHE 41 Ca 0.00 -1.15 0.00 0.00 1.01 0.00 0.00 57.45 57.31 1pfj n PHE 41 Cb 0.32 -0.20 0.00 0.00 -0.01 0.00 0.00 39.48 39.60 1pfj n PHE 41 CO 0.00 0.00 0.00 -2.37 1.01 0.00 0.00 176.76 175.40 1pfj n THR 42 N -0.96 0.00 -4.00 4.37 5.66 0.68 -4.80 114.28 115.23 1pfj n THR 42 Ca -0.04 0.00 -0.11 0.00 -3.05 0.00 0.00 64.05 60.85 1pfj n THR 42 Cb 0.30 -0.04 -0.04 0.00 -1.55 0.00 0.00 70.33 69.00 1pfj n THR 42 CO 0.00 0.00 0.00 0.27 -3.05 0.00 0.00 175.07 172.29 1pfj s ILE 43 N -1.08 0.00 -0.30 1.09 -4.36 -0.55 -4.91 121.20 111.09 1pfj s ILE 43 Ca 0.00 -1.42 -0.07 0.00 -0.26 0.00 0.00 60.65 58.90 1pfj s ILE 43 Cb 0.00 -2.41 0.18 0.00 1.25 0.00 0.00 42.46 41.48 1pfj s ILE 43 CO 0.00 0.00 0.83 -0.44 0.24 0.00 0.00 174.94 175.57 1pfj s SER 44 N -3.09 -0.93 -0.16 4.36 0.01 -1.24 -1.19 113.70 111.45 1pfj s SER 44 Ca 0.24 0.55 -0.04 0.00 1.31 0.00 0.00 55.95 58.01 1pfj s SER 44 Cb -0.01 1.76 -0.03 0.00 0.21 0.00 0.00 66.02 67.96 1pfj s SER 44 CO 0.13 -0.17 -0.04 -1.00 0.41 0.00 0.00 173.24 172.56 1pfj s HIS 45 N 2.91 3.01 -0.42 2.43 0.09 -0.07 -4.85 115.29 118.38 1pfj s HIS 45 Ca 0.10 -0.37 -0.28 0.00 -0.00 0.00 0.00 55.06 54.51 1pfj s HIS 45 Cb -0.12 -1.97 0.00 0.00 -0.00 0.00 0.00 32.58 30.49 1pfj s HIS 45 CO -0.17 -0.09 1.53 -1.64 -0.00 0.00 0.00 174.74 174.37 1pfj s MET 46 N 0.48 3.43 0.24 1.40 -1.94 -1.26 -1.18 119.30 120.47 1pfj s MET 46 Ca -0.04 0.98 0.18 0.00 -1.71 0.00 0.00 55.69 55.11 1pfj s MET 46 Cb -0.14 -4.10 0.82 0.00 2.01 0.00 0.00 34.83 33.42 1pfj s MET 46 CO 0.03 -1.75 0.85 0.66 -0.01 0.00 0.00 175.02 174.80 1pfj n TYR 47 N 9.49 0.36 -0.10 -0.03 4.02 0.11 0.31 117.16 131.32 1pfj n TYR 47 Ca 0.18 0.36 -0.11 0.00 -0.01 0.00 0.00 57.90 58.32 1pfj n TYR 47 Cb 0.48 -0.74 -0.03 0.00 -0.02 0.00 0.00 39.34 39.03 1pfj n TYR 47 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 1pfj h ALA 48 N 0.85 0.38 0.00 -0.72 0.00 -1.88 -0.17 119.26 117.72 1pfj h ALA 48 Ca 0.48 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 55.18 1pfj h ALA 48 Cb 1.58 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 19.26 1pfj h ALA 48 CO -0.24 0.11 0.00 -0.25 0.00 0.00 0.00 179.25 178.87 1pfj n ASP 49 N -4.61 0.00 -3.97 0.00 9.92 0.90 -4.11 116.55 114.68 1pfj n ASP 49 Ca -0.03 0.18 -0.31 0.00 -0.53 0.00 0.00 54.79 54.10 1pfj n ASP 49 Cb 0.24 -0.30 -0.15 0.00 -0.64 0.00 0.00 41.12 40.27 1pfj n ASP 49 CO 0.00 0.00 0.00 -0.63 0.13 0.00 0.00 177.20 176.70 1pfj s ILE 50 N -2.60 1.81 -0.28 0.53 -1.09 -0.08 -3.30 121.20 116.20 1pfj s ILE 50 Ca 0.08 -1.67 -0.01 0.00 -2.23 0.00 0.00 60.65 56.83 1pfj s ILE 50 Cb 0.06 -2.15 0.09 0.00 -1.58 0.00 0.00 42.46 38.88 1pfj s ILE 50 CO 0.14 -0.30 0.06 -0.75 -1.23 0.00 0.00 174.94 172.86 1pfj s LYS 51 N 1.21 0.90 0.00 2.79 2.47 0.62 -4.74 119.74 122.99 1pfj s LYS 51 Ca 0.00 -1.01 0.00 0.00 -1.56 0.00 0.00 55.97 53.41 1pfj s LYS 51 Cb -0.19 -2.20 0.00 0.00 -1.46 0.00 0.00 37.83 33.98 1pfj s LYS 51 CO -0.09 -0.86 0.00 0.00 0.16 0.00 0.00 175.35 174.56 1pfj s GLN 53 N -1.04 0.00 -0.23 0.00 -0.21 -1.26 -1.74 119.66 115.19 1pfj s GLN 53 Ca 0.00 0.49 0.02 0.00 0.02 0.00 0.00 55.36 55.90 1pfj s GLN 53 Cb 0.00 -0.33 0.05 0.00 1.00 0.00 0.00 33.01 33.72 1pfj s GLN 53 CO 0.00 -0.30 -0.14 0.21 -2.12 0.00 0.00 175.29 172.94 1pfj s LYS 54 N 2.17 2.51 -0.31 2.91 2.36 0.32 -4.98 119.74 124.72 1pfj s LYS 54 Ca 0.03 -1.17 0.01 0.00 -2.55 0.00 0.00 55.97 52.29 1pfj s LYS 54 Cb -0.12 -2.79 0.09 0.00 -1.05 0.00 0.00 37.83 33.96 1pfj s LYS 54 CO -0.05 -0.45 0.06 0.42 1.55 0.00 0.00 175.35 176.88 1pfj s ILE 55 N 1.17 1.46 -0.05 5.43 -1.09 -1.26 -0.21 121.20 126.66 1pfj s ILE 55 Ca -0.04 -1.71 0.01 0.00 -2.23 0.00 0.00 60.65 56.68 1pfj s ILE 55 Cb -0.18 -2.04 0.01 0.00 -1.58 0.00 0.00 42.46 38.67 1pfj s ILE 55 CO -0.08 -0.57 0.98 -1.20 -1.23 0.00 0.00 174.94 172.85 1pfj n SER 56 N 4.61 1.99 0.00 3.58 7.64 -1.26 -4.65 113.62 125.53 1pfj n SER 56 Ca -0.01 -1.94 0.04 0.00 1.01 0.00 0.00 58.87 57.96 1pfj n SER 56 Cb 0.42 -0.01 0.18 0.00 -1.01 0.00 0.00 64.21 63.80 1pfj n SER 56 CO 0.00 0.00 0.00 -0.81 -3.01 0.00 0.00 175.04 171.22 1pfj n PRO 57 N -0.42 0.11 0.18 1.43 -0.04 -1.24 -1.29 135.00 133.73 1pfj n PRO 57 Ca 0.01 0.21 0.13 0.00 -0.04 0.00 0.00 63.50 63.81 1pfj n PRO 57 Cb 0.24 -1.50 0.65 0.00 -0.04 0.00 0.00 33.50 32.85 1pfj n PRO 57 CO 0.00 0.00 0.00 0.93 -0.04 0.00 0.00 175.50 176.39 1pfj h GLU 58 N 0.00 0.00 0.00 0.54 5.08 -1.86 -2.75 114.58 115.59 1pfj h GLU 58 Ca 0.00 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.32 1pfj h GLU 58 Cb 0.07 0.00 -0.08 0.00 0.50 0.00 0.00 28.75 29.24 1pfj h GLU 58 CO 0.00 0.00 -0.59 0.41 -1.00 0.00 0.00 179.01 177.83 1pfj n GLY 59 N -0.83 0.61 0.00 -3.84 0.00 -0.41 -5.04 105.19 95.67 1pfj n GLY 59 Ca -0.01 -0.16 0.00 0.00 0.00 0.00 0.00 46.02 45.85 1pfj n GLY 59 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1pfj n LYS 60 N 0.10 0.00 0.00 1.61 4.76 -1.04 -5.01 118.16 118.57 1pfj n LYS 60 Ca 0.01 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.45 1pfj n LYS 60 Cb 0.78 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.97 1pfj n LYS 60 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1pfj n ALA 61 N -3.00 1.17 -1.31 7.82 0.00 -1.26 -5.05 120.51 118.89 1pfj n ALA 61 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1pfj n ALA 61 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1pfj n ALA 61 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.50 177.86 1pfj n LYS 62 N -0.88 0.00 -3.15 0.00 0.00 -1.26 -5.11 118.16 107.76 1pfj n LYS 62 Ca 0.00 0.00 -0.13 0.00 -0.00 0.00 0.00 58.31 58.18 1pfj n LYS 62 Cb 0.00 0.00 -0.05 0.00 -0.00 0.00 0.00 35.03 34.99 1pfj n LYS 62 CO 0.00 0.00 0.00 0.96 0.00 0.00 0.00 177.40 178.36 1pfj s ILE 63 N 0.31 -0.48 -0.20 0.58 -0.00 -1.26 -4.76 121.20 115.39 1pfj s ILE 63 Ca 0.00 -1.26 -0.05 0.00 -0.00 0.00 0.00 60.65 59.34 1pfj s ILE 63 Cb 0.00 -0.50 -0.02 0.00 -0.00 0.00 0.00 42.46 41.94 1pfj s ILE 63 CO 0.00 -0.48 -0.01 0.00 -0.00 0.00 0.00 174.94 174.45 1pfj s GLN 64 N 0.97 3.59 0.36 0.37 0.00 -1.26 -3.26 119.66 120.42 1pfj s GLN 64 Ca 0.25 -0.54 0.08 0.00 -0.00 0.00 0.00 55.36 55.15 1pfj s GLN 64 Cb -0.04 -3.05 -0.05 0.00 0.00 0.00 0.00 33.01 29.87 1pfj s GLN 64 CO -0.08 0.01 0.12 -0.48 0.00 0.00 0.00 175.29 174.85 1pfj s LEU 65 N 1.00 3.15 -0.06 2.60 -0.00 0.12 -3.68 118.68 121.81 1pfj s LEU 65 Ca 0.01 -0.91 -0.04 0.00 -0.00 0.00 0.00 54.13 53.20 1pfj s LEU 65 Cb -0.14 -1.56 0.03 0.00 -0.00 0.00 0.00 46.19 44.51 1pfj s LEU 65 CO 0.01 -0.34 0.13 -1.10 -0.00 0.00 0.00 176.35 175.06 1pfj s GLN 66 N -3.83 0.12 -0.02 1.48 -0.21 0.71 -1.68 119.66 116.23 1pfj s GLN 66 Ca 0.38 0.27 0.01 0.00 0.02 0.00 0.00 55.36 56.04 1pfj s GLN 66 Cb -0.00 -0.06 0.01 0.00 1.00 0.00 0.00 33.01 33.96 1pfj s GLN 66 CO 0.22 -0.09 -0.03 -1.17 -2.12 0.00 0.00 175.29 172.10 1pfj s LEU 67 N 0.63 1.60 0.21 2.90 0.20 0.12 0.12 118.68 124.46 1pfj s LEU 67 Ca -0.05 -0.06 0.08 0.00 0.69 0.00 0.00 54.13 54.79 1pfj s LEU 67 Cb -0.06 -0.25 -0.04 0.00 -0.43 0.00 0.00 46.19 45.41 1pfj s LEU 67 CO -0.03 -0.02 0.05 -0.69 -0.29 0.00 0.00 176.35 175.37 1pfj s VAL 68 N 0.46 3.88 0.30 1.68 1.01 -0.71 0.29 120.40 127.31 1pfj s VAL 68 Ca -0.05 -1.51 -0.18 0.00 0.00 0.00 0.00 61.98 60.24 1pfj s VAL 68 Cb -0.08 -3.02 -0.09 0.00 0.00 0.00 0.00 36.38 33.19 1pfj s VAL 68 CO -0.01 -0.23 0.78 -0.76 0.00 0.00 0.00 175.10 174.89 1pfj s LEU 69 N -3.33 4.16 0.36 3.92 2.01 0.51 0.23 118.68 126.55 1pfj s LEU 69 Ca 0.30 1.43 0.15 0.00 0.01 0.00 0.00 54.13 56.03 1pfj s LEU 69 Cb -0.08 -3.98 1.05 0.00 0.01 0.00 0.00 46.19 43.19 1pfj s LEU 69 CO 0.21 -0.14 1.72 0.45 1.01 0.00 0.00 176.35 179.60 1pfj h HIS 70 N 2.67 0.84 -0.13 0.29 3.86 -1.76 -3.37 115.15 117.54 1pfj h HIS 70 Ca -0.48 0.03 0.00 0.00 -1.16 0.00 0.00 60.37 58.76 1pfj h HIS 70 Cb 1.18 -0.23 0.00 0.00 1.06 0.00 0.00 27.41 29.42 1pfj h HIS 70 CO 0.62 -0.01 0.00 0.00 0.86 0.00 0.00 177.93 179.41 1pfj n ALA 71 N -2.38 0.00 -2.32 2.45 0.00 -1.26 -4.89 120.51 112.11 1pfj n ALA 71 Ca 0.28 0.00 -0.34 0.00 0.00 0.00 0.00 53.44 53.38 1pfj n ALA 71 Cb 0.90 0.00 0.01 0.00 0.00 0.00 0.00 19.45 20.36 1pfj n ALA 71 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1pfj n GLY 72 N 2.06 5.78 3.14 0.00 0.00 -1.26 -4.96 105.19 109.95 1pfj n GLY 72 Ca 0.00 -2.63 -0.22 0.00 0.00 0.00 0.00 46.02 43.17 1pfj n GLY 72 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1pfj s ASP 73 N -2.26 1.76 0.24 1.61 2.15 -1.26 -4.98 116.67 113.93 1pfj s ASP 73 Ca 0.49 -0.35 0.08 0.00 0.43 0.00 0.00 52.55 53.19 1pfj s ASP 73 Cb 0.38 -0.17 -0.04 0.00 -0.30 0.00 0.00 42.92 42.79 1pfj s ASP 73 CO -0.27 0.13 0.11 -0.89 -0.17 0.00 0.00 175.17 174.08 1pfj s THR 74 N -0.54 4.09 -0.26 1.71 2.01 -1.26 0.19 115.64 121.58 1pfj s THR 74 Ca 0.05 -1.51 -0.01 0.00 0.31 0.00 0.00 61.69 60.52 1pfj s THR 74 Cb -0.07 -3.17 0.08 0.00 0.01 0.00 0.00 72.50 69.35 1pfj s THR 74 CO 0.00 -0.30 0.06 -0.89 -0.69 0.00 0.00 174.62 172.80 1pfj s THR 75 N -2.10 0.78 0.02 -0.82 2.01 0.85 -4.85 115.64 111.54 1pfj s THR 75 Ca 0.32 -1.08 0.03 0.00 0.31 0.00 0.00 61.69 61.27 1pfj s THR 75 Cb -0.08 -1.44 -0.04 0.00 0.01 0.00 0.00 72.50 70.96 1pfj s THR 75 CO 0.23 -0.47 -0.04 0.20 -0.69 0.00 0.00 174.62 173.85 1pfj s ASN 76 N 1.70 4.82 -0.11 3.53 -0.87 -1.26 0.13 114.94 122.88 1pfj s ASN 76 Ca 0.05 -0.13 -0.14 0.00 -1.57 0.00 0.00 52.86 51.07 1pfj s ASN 76 Cb -0.17 -1.16 0.03 0.00 -0.02 0.00 0.00 41.25 39.93 1pfj s ASN 76 CO -0.18 0.26 0.37 -0.36 -2.57 0.00 0.00 177.10 174.62 1pfj s PHE 77 N -1.09 -0.37 0.17 2.20 0.08 -0.68 -4.78 117.98 113.51 1pfj s PHE 77 Ca 0.20 0.85 -0.06 0.00 0.12 0.00 0.00 56.93 58.03 1pfj s PHE 77 Cb -0.11 0.14 -0.02 0.00 -0.57 0.00 0.00 43.02 42.45 1pfj s PHE 77 CO 0.11 -0.26 0.22 -1.58 -0.10 0.00 0.00 175.22 173.61 1pfj s HIS 78 N -0.20 0.66 -0.06 0.36 5.65 0.56 0.13 115.29 122.39 1pfj s HIS 78 Ca -0.04 -1.00 -0.11 0.00 0.25 0.00 0.00 55.06 54.17 1pfj s HIS 78 Cb -0.03 -0.24 0.02 0.00 -1.18 0.00 0.00 32.58 31.15 1pfj s HIS 78 CO 0.02 -0.68 0.27 -0.06 -0.65 0.00 0.00 174.74 173.63 1pfj s PHE 79 N -4.03 -0.22 -0.29 3.88 0.40 -1.20 0.28 117.98 116.79 1pfj s PHE 79 Ca 0.24 0.49 -0.25 0.00 -0.60 0.00 0.00 56.93 56.80 1pfj s PHE 79 Cb 0.05 0.08 0.18 0.00 0.51 0.00 0.00 43.02 43.84 1pfj s PHE 79 CO 0.04 -0.23 1.40 0.45 0.70 0.00 0.00 175.22 177.57 1pfj s SER 80 N -0.48 -0.09 0.00 1.36 0.15 -1.26 -4.18 113.70 109.20 1pfj s SER 80 Ca -0.06 0.16 0.00 0.00 0.70 0.00 0.00 55.95 56.75 1pfj s SER 80 Cb -0.04 0.16 0.00 0.00 -1.71 0.00 0.00 66.02 64.43 1pfj s SER 80 CO 0.02 -0.03 0.00 0.59 1.20 0.00 0.00 173.24 175.01 1pfj n ASN 81 N 1.53 0.00 -0.08 5.45 3.02 -1.26 -4.93 115.26 118.99 1pfj n ASN 81 Ca -0.10 0.00 -0.13 0.00 -0.03 0.00 0.00 54.58 54.33 1pfj n ASN 81 Cb 0.57 0.00 -0.07 0.00 -0.61 0.00 0.00 39.78 39.67 1pfj n ASN 81 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1pfj n GLU 82 N 0.00 0.40 -0.37 3.52 -0.58 -1.26 -4.85 120.64 117.51 1pfj n GLU 82 Ca 0.00 0.11 0.00 0.00 -0.42 0.00 0.00 57.16 56.85 1pfj n GLU 82 Cb 0.00 -1.29 0.00 0.00 -0.57 0.00 0.00 31.44 29.58 1pfj n GLU 82 CO 0.00 0.00 0.00 0.43 -0.48 0.00 0.00 177.13 177.08 1pfj n SER 83 N -3.13 0.00 -0.29 1.62 7.64 -1.26 -4.86 113.62 113.35 1pfj n SER 83 Ca -0.30 -1.35 0.08 0.00 1.01 0.00 0.00 58.87 58.31 1pfj n SER 83 Cb 0.80 -0.07 0.17 0.00 -1.01 0.00 0.00 64.21 64.09 1pfj n SER 83 CO 0.00 0.00 0.00 1.07 -3.01 0.00 0.00 175.04 173.10 1pfj n THR 84 N 0.00 2.01 0.08 0.44 5.66 -1.26 -4.76 114.28 116.46 1pfj n THR 84 Ca 0.00 -2.51 0.05 0.00 -3.05 0.00 0.00 64.05 58.54 1pfj n THR 84 Cb 0.57 -0.24 0.22 0.00 -1.55 0.00 0.00 70.33 69.33 1pfj n THR 84 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1pfj n ALA 85 N -1.29 3.10 0.04 1.79 0.00 -1.26 -4.58 120.51 118.30 1pfj n ALA 85 Ca 0.18 -1.02 0.00 0.00 0.00 0.00 0.00 53.44 52.60 1pfj n ALA 85 Cb 0.68 -1.05 0.00 0.00 0.00 0.00 0.00 19.45 19.08 1pfj n ALA 85 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 1pfj n VAL 86 N 0.46 0.26 0.29 0.00 0.31 -1.26 -4.50 118.33 113.88 1pfj n VAL 86 Ca 0.16 0.09 -0.12 0.00 -0.01 0.00 0.00 64.34 64.46 1pfj n VAL 86 Cb 0.69 -0.75 -0.06 0.00 -0.91 0.00 0.00 33.84 32.82 1pfj n VAL 86 CO 0.00 0.00 0.00 0.11 -1.32 0.00 0.00 176.83 175.62 1pfj h LYS 87 N 0.00 -0.72 0.00 5.55 1.57 -1.94 0.56 116.57 121.59 1pfj h LYS 87 Ca 0.00 0.05 0.00 0.00 -1.87 0.00 0.00 60.65 58.83 1pfj h LYS 87 Cb 0.00 0.16 0.00 0.00 0.08 0.00 0.00 32.23 32.47 1pfj h LYS 87 CO 0.00 -0.48 0.00 0.39 -0.57 0.00 0.00 179.45 178.79 1pfj n GLU 88 N -4.06 0.00 0.27 3.15 1.02 -1.26 0.17 120.64 119.93 1pfj n GLU 88 Ca -0.09 0.64 0.16 0.00 -0.02 0.00 0.00 57.16 57.85 1pfj n GLU 88 Cb 0.30 -1.03 0.70 0.00 -0.02 0.00 0.00 31.44 31.38 1pfj n GLU 88 CO 0.00 0.00 0.00 0.07 1.18 0.00 0.00 177.13 178.38 1pfj h ARG 89 N 0.00 0.00 -0.60 3.49 -0.00 -1.85 -2.63 114.38 112.79 1pfj h ARG 89 Ca 0.00 0.00 0.10 0.00 -0.00 0.00 0.00 59.98 60.08 1pfj h ARG 89 Cb 0.00 0.00 -0.11 0.00 -0.00 0.00 0.00 29.97 29.86 1pfj h ARG 89 CO 0.00 0.06 -0.40 0.22 -0.00 0.00 0.00 179.97 179.85 1pfj h ASP 90 N 0.00 -1.39 0.33 0.08 3.58 0.41 1.38 116.42 120.82 1pfj h ASP 90 Ca -0.00 0.24 -0.01 0.00 0.42 0.00 0.00 57.03 57.68 1pfj h ASP 90 Cb 0.49 0.65 -0.01 0.00 1.72 0.00 0.00 39.33 42.18 1pfj h ASP 90 CO 0.01 -0.32 -0.21 0.00 -2.88 0.00 0.00 179.24 175.84 1pfj h ALA 91 N 0.77 -0.51 -0.65 -0.78 0.00 -0.83 0.91 119.26 118.17 1pfj h ALA 91 Ca 0.20 -0.10 0.06 0.00 0.00 0.00 0.00 54.91 55.07 1pfj h ALA 91 Cb 0.56 0.26 -0.08 0.00 0.00 0.00 0.00 17.79 18.53 1pfj h ALA 91 CO -0.70 -0.80 -0.38 0.28 0.00 0.00 0.00 179.25 177.65 1pfj n VAL 92 N -5.34 -0.44 -0.07 0.00 0.31 0.26 0.11 118.33 113.17 1pfj n VAL 92 Ca -0.10 2.06 -0.09 0.00 -0.01 0.00 0.00 64.34 66.21 1pfj n VAL 92 Cb 0.24 -2.59 -0.02 0.00 -0.91 0.00 0.00 33.84 30.56 1pfj n VAL 92 CO 0.00 0.00 0.00 0.50 -1.32 0.00 0.00 176.83 176.01 1pfj h LYS 93 N 0.00 0.26 0.00 5.55 3.64 0.16 0.42 116.57 126.60 1pfj h LYS 93 Ca 0.10 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.47 1pfj h LYS 93 Cb 0.27 -0.06 0.00 0.00 -0.41 0.00 0.00 32.23 32.03 1pfj h LYS 93 CO -0.61 0.17 0.68 0.22 -2.27 0.00 0.00 179.45 177.64 1pfj h ASP 94 N 0.27 0.00 0.08 4.20 1.82 0.84 2.13 116.42 125.76 1pfj h ASP 94 Ca 0.11 0.00 -0.30 0.00 -0.39 0.00 0.00 57.03 56.45 1pfj h ASP 94 Cb 0.04 0.00 -0.02 0.00 0.68 0.00 0.00 39.33 40.03 1pfj h ASP 94 CO -0.08 0.00 -1.63 -0.07 -1.61 0.00 0.00 179.24 175.85 1pfj h LEU 95 N 0.00 0.26 -0.40 2.28 3.38 0.52 -3.24 115.31 118.11 1pfj h LEU 95 Ca 0.00 -0.78 0.04 0.00 0.09 0.00 0.00 57.88 57.23 1pfj h LEU 95 Cb 1.35 -0.09 -0.05 0.00 0.09 0.00 0.00 40.66 41.97 1pfj h LEU 95 CO 0.00 1.69 -0.24 0.18 0.09 0.00 0.00 178.44 180.16 1pfj n LEU 96 N -3.91 -0.43 0.00 1.67 4.77 0.72 0.31 117.00 120.13 1pfj n LEU 96 Ca -0.31 1.18 0.08 0.00 -0.03 0.00 0.00 56.01 56.93 1pfj n LEU 96 Cb 0.89 -0.32 0.45 0.00 -2.33 0.00 0.00 43.42 42.11 1pfj n LEU 96 CO 0.34 -0.81 0.70 0.00 -1.33 0.00 0.00 177.39 176.28 1pfj n GLN 97 N -3.89 0.42 -0.09 3.23 0.00 -0.99 -1.85 117.38 114.21 1pfj n GLN 97 Ca 0.01 0.04 -0.07 0.00 0.00 0.00 0.00 57.00 56.98 1pfj n GLN 97 Cb 0.10 -1.50 -0.16 0.00 0.00 0.00 0.00 30.24 28.68 1pfj n GLN 97 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.06 178.00 1pfj n GLN 98 N -1.09 0.69 0.01 2.61 7.27 0.91 -4.38 117.38 123.40 1pfj n GLN 98 Ca 0.11 -0.04 -0.10 0.00 0.07 0.00 0.00 57.00 57.04 1pfj n GLN 98 Cb 0.08 -1.52 -0.14 0.00 2.41 0.00 0.00 30.24 31.07 1pfj n GLN 98 CO 0.00 0.00 0.00 -0.07 0.07 0.00 0.00 177.06 177.06 1pfj h LEU 99 N 0.00 0.09 -1.00 1.69 4.07 0.17 -3.33 115.31 117.00 1pfj h LEU 99 Ca -0.47 -0.16 0.40 0.00 0.08 0.00 0.00 57.88 57.73 1pfj h LEU 99 Cb 2.08 -0.03 -0.18 0.00 1.08 0.00 0.00 40.66 43.61 1pfj h LEU 99 CO 0.03 1.14 0.54 0.25 -1.08 0.00 0.00 178.44 179.31 1pfj h LEU 100 N 0.02 0.34 -0.84 1.67 6.46 -1.57 2.57 115.31 123.95 1pfj h LEU 100 Ca -0.23 0.25 -0.08 0.00 -0.12 0.00 0.00 57.88 57.70 1pfj h LEU 100 Cb 1.97 0.25 -0.02 0.00 -0.73 0.00 0.00 40.66 42.13 1pfj h LEU 100 CO 0.10 -0.39 0.02 -0.65 -0.62 0.00 0.00 178.44 176.90 1pfj h PRO 101 N 0.05 0.89 -0.39 5.25 0.11 -1.60 1.11 132.00 137.42 1pfj h PRO 101 Ca 0.83 -0.24 0.08 0.00 0.11 0.00 0.00 66.00 66.78 1pfj h PRO 101 Cb 2.14 -0.10 -0.09 0.00 0.11 0.00 0.00 31.00 33.06 1pfj h PRO 101 CO -0.75 0.87 -0.19 -0.22 -0.21 0.00 0.00 178.00 177.50 1pfj h LYS 102 N 0.83 -0.12 -0.01 1.05 3.64 0.43 -2.85 116.57 119.53 1pfj h LYS 102 Ca 0.16 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.55 1pfj h LYS 102 Cb 0.46 0.03 0.00 0.00 -0.41 0.00 0.00 32.23 32.31 1pfj h LYS 102 CO 0.02 -0.08 -0.05 1.97 -2.27 0.00 0.00 179.45 179.04 1pfj n PHE 103 N -5.37 0.00 -3.26 1.91 -1.74 -1.15 -4.88 117.46 102.98 1pfj n PHE 103 Ca 0.02 0.00 -0.04 0.00 -0.56 0.00 0.00 57.45 56.87 1pfj n PHE 103 Cb 0.28 0.00 -0.04 0.00 1.52 0.00 0.00 39.48 41.24 1pfj n PHE 103 CO 0.00 0.00 0.00 0.21 -0.56 0.00 0.00 176.76 176.41 1pfj s LYS 104 N -1.10 0.45 -0.02 3.97 2.47 0.38 -4.94 119.74 120.95 1pfj s LYS 104 Ca 0.13 0.55 0.05 0.00 -1.56 0.00 0.00 55.97 55.13 1pfj s LYS 104 Cb 0.10 -0.06 -0.03 0.00 -1.46 0.00 0.00 37.83 36.38 1pfj s LYS 104 CO 0.18 -0.81 -0.16 0.50 0.16 0.00 0.00 175.35 175.22 1pfj s ARG 105 N 2.67 2.37 0.00 4.03 3.52 -1.24 -2.49 118.95 127.81 1pfj s ARG 105 Ca 0.14 -0.78 0.00 0.00 -0.13 0.00 0.00 55.73 54.95 1pfj s ARG 105 Cb -0.14 -2.31 0.00 0.00 -1.56 0.00 0.00 34.95 30.94 1pfj s ARG 105 CO -0.23 0.60 0.00 0.36 -0.81 0.00 0.00 175.30 175.22 1pfj n LYS 106 N 2.09 -0.15 -4.08 5.12 2.85 -1.26 -5.05 118.16 117.68 1pfj n LYS 106 Ca -0.17 0.00 -0.22 0.00 -1.05 0.00 0.00 58.31 56.87 1pfj n LYS 106 Cb 0.52 0.00 -0.05 0.00 -0.65 0.00 0.00 35.03 34.85 1pfj n LYS 106 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1pfj s ALA 107 N -3.17 3.54 0.00 0.58 0.00 -1.26 -5.21 121.76 116.24 1pfj s ALA 107 Ca 0.00 -1.60 0.00 0.00 0.00 0.00 0.00 51.96 50.36 1pfj s ALA 107 Cb 0.00 -1.05 0.00 0.00 0.00 0.00 0.00 23.12 22.07 1pfj s ALA 107 CO 0.00 0.16 0.00 0.09 0.00 0.00 0.00 175.76 176.01