#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 2.00 -1.00 3.04 0.00 -1.26 -4.94 120.51 118.35 1pfj n ALA 2 Ca 0.00 -0.50 0.00 0.00 0.00 0.00 0.00 53.44 52.94 1pfj n ALA 2 Cb 0.00 0.23 0.00 0.00 0.00 0.00 0.00 19.45 19.68 1pfj n ALA 2 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.50 179.91 1pfj n THR 3 N -3.81 0.00 -4.14 0.00 -1.04 -1.26 -5.06 114.28 98.97 1pfj n THR 3 Ca -0.18 0.01 -0.14 0.00 -2.04 0.00 0.00 64.05 61.69 1pfj n THR 3 Cb 0.49 -0.01 -0.06 0.00 -1.82 0.00 0.00 70.33 68.92 1pfj n THR 3 CO 0.00 0.00 0.00 -0.44 -0.64 0.00 0.00 175.07 173.99 1pfj s SER 4 N -1.01 0.74 0.49 8.00 0.01 -1.26 -5.17 113.70 115.50 1pfj s SER 4 Ca 0.00 -1.43 0.00 0.00 1.31 0.00 0.00 55.95 55.83 1pfj s SER 4 Cb 0.00 0.57 0.00 0.00 0.21 0.00 0.00 66.02 66.80 1pfj s SER 4 CO 0.00 -1.13 0.00 -1.20 0.41 0.00 0.00 173.24 171.32 1pfj n SER 5 N -1.02 0.00 -4.58 2.44 7.64 -1.26 -4.80 113.62 112.04 1pfj n SER 5 Ca 0.02 -0.57 -0.24 0.00 1.01 0.00 0.00 58.87 59.09 1pfj n SER 5 Cb 0.63 0.00 -0.09 0.00 -1.01 0.00 0.00 64.21 63.74 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 -1.45 1.98 0.31 1.43 8.01 -1.26 -5.14 118.70 122.59 1pfj s GLU 6 Ca 0.00 -1.73 0.10 0.00 0.01 0.00 0.00 54.97 53.35 1pfj s GLU 6 Cb 0.00 -1.89 -0.05 0.00 -4.31 0.00 0.00 34.13 27.87 1pfj s GLU 6 CO 0.00 0.21 -0.10 -1.21 0.01 0.00 0.00 175.26 174.18 1pfj s GLU 7 N -3.65 1.89 0.20 1.61 2.02 -1.26 -5.12 118.70 114.39 1pfj s GLU 7 Ca 0.33 -1.78 0.01 0.00 0.02 0.00 0.00 54.97 53.55 1pfj s GLU 7 Cb -0.02 -1.83 -0.04 0.00 0.10 0.00 0.00 34.13 32.34 1pfj s GLU 7 CO 0.18 0.23 0.36 0.14 0.02 0.00 0.00 175.26 176.19 1pfj s VAL 8 N -2.52 5.25 -0.26 2.63 -7.23 -1.26 -4.11 120.40 112.90 1pfj s VAL 8 Ca 0.32 -0.56 -0.08 0.00 -1.81 0.00 0.00 61.98 59.85 1pfj s VAL 8 Cb -0.02 -3.76 -0.15 0.00 0.56 0.00 0.00 36.38 33.01 1pfj s VAL 8 CO 0.17 -0.18 -0.22 -0.11 -0.31 0.00 0.00 175.10 174.45 1pfj n LEU 9 N -0.77 2.38 -3.60 1.32 7.94 -1.19 -4.86 117.00 118.22 1pfj n LEU 9 Ca -0.06 0.16 -0.15 0.00 -1.11 0.00 0.00 56.01 54.85 1pfj n LEU 9 Cb 0.54 -0.89 -0.07 0.00 0.53 0.00 0.00 43.42 43.54 1pfj n LEU 9 CO 0.48 0.71 0.41 -0.22 -1.11 0.00 0.00 177.39 177.66 1pfj s LEU 10 N -7.14 -0.68 -0.01 -1.96 0.20 -0.91 -5.04 118.68 103.15 1pfj s LEU 10 Ca -0.36 1.22 -0.00 0.00 0.69 0.00 0.00 54.13 55.68 1pfj s LEU 10 Cb 0.11 2.45 0.00 0.00 -0.43 0.00 0.00 46.19 48.33 1pfj s LEU 10 CO 0.56 -0.35 0.01 -0.51 -0.29 0.00 0.00 176.35 175.78 1pfj s ILE 11 N -0.07 -0.00 -0.36 6.68 -1.16 -1.26 0.20 121.20 125.23 1pfj s ILE 11 Ca -0.03 0.02 -0.05 0.00 -0.51 0.00 0.00 60.65 60.08 1pfj s ILE 11 Cb -0.04 -0.03 0.06 0.00 0.61 0.00 0.00 42.46 43.07 1pfj s ILE 11 CO 0.03 0.01 0.13 0.68 -2.81 0.00 0.00 174.94 172.98 1pfj s VAL 12 N 0.10 3.55 0.54 4.00 -7.23 0.36 -4.91 120.40 116.80 1pfj s VAL 12 Ca -0.01 -1.44 0.34 0.00 -1.81 0.00 0.00 61.98 59.06 1pfj s VAL 12 Cb -0.01 -3.14 0.34 0.00 0.56 0.00 0.00 36.38 34.13 1pfj s VAL 12 CO -0.00 -0.33 2.03 0.07 -0.31 0.00 0.00 175.10 176.56 1pfj h LYS 13 N 8.16 0.00 -5.13 4.82 2.10 -1.92 0.28 116.57 124.88 1pfj h LYS 13 Ca -0.20 0.00 -0.67 0.00 -2.00 0.00 0.00 60.65 57.78 1pfj h LYS 13 Cb 1.07 0.00 -0.31 0.00 -0.90 0.00 0.00 32.23 32.09 1pfj h LYS 13 CO 0.63 0.00 -0.80 0.15 -2.00 0.00 0.00 179.45 177.43 1pfj s LYS 14 N -4.01 3.19 -0.03 0.07 3.01 -1.26 -3.43 119.74 117.28 1pfj s LYS 14 Ca -0.04 -0.75 -0.17 0.00 -1.01 0.00 0.00 55.97 54.00 1pfj s LYS 14 Cb 0.10 -2.68 0.03 0.00 -1.01 0.00 0.00 37.83 34.27 1pfj s LYS 14 CO 0.31 -0.07 0.37 0.08 0.51 0.00 0.00 175.35 176.55 1pfj s VAL 15 N 1.03 0.04 0.07 3.17 1.01 0.27 -4.65 120.40 121.34 1pfj s VAL 15 Ca -0.01 -0.35 0.09 0.00 0.00 0.00 0.00 61.98 61.71 1pfj s VAL 15 Cb -0.15 -0.66 -0.03 0.00 0.00 0.00 0.00 36.38 35.54 1pfj s VAL 15 CO -0.04 -0.19 -0.26 -0.60 0.00 0.00 0.00 175.10 174.02 1pfj s ARG 16 N -1.14 1.60 -0.15 2.72 3.52 0.87 0.23 118.95 126.60 1pfj s ARG 16 Ca -0.12 -1.15 -0.08 0.00 -0.13 0.00 0.00 55.73 54.24 1pfj s ARG 16 Cb -0.04 -1.86 0.05 0.00 -1.56 0.00 0.00 34.95 31.54 1pfj s ARG 16 CO 0.05 0.47 0.36 1.14 -0.81 0.00 0.00 175.30 176.51 1pfj s GLN 17 N -1.49 0.34 0.53 5.12 -2.07 0.69 0.23 119.66 123.02 1pfj s GLN 17 Ca 0.11 0.70 0.17 0.00 -1.82 0.00 0.00 55.36 54.52 1pfj s GLN 17 Cb -0.10 -0.04 0.59 0.00 -1.09 0.00 0.00 33.01 32.38 1pfj s GLN 17 CO 0.03 -0.15 1.04 1.17 -1.32 0.00 0.00 175.29 176.06 1pfj n LYS 18 N 4.16 0.02 -0.04 9.60 3.00 -1.26 0.92 118.16 134.55 1pfj n LYS 18 Ca -0.23 0.86 -0.09 0.00 -0.00 0.00 0.00 58.31 58.84 1pfj n LYS 18 Cb 0.55 -2.17 -0.08 0.00 0.00 0.00 0.00 35.03 33.33 1pfj n LYS 18 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 177.40 178.97 1pfj h LYS 19 N 0.00 -0.04 -3.62 1.64 2.10 -1.94 -3.49 116.57 111.22 1pfj h LYS 19 Ca 0.32 0.00 -0.06 0.00 -2.00 0.00 0.00 60.65 58.92 1pfj h LYS 19 Cb 2.32 0.01 -0.10 0.00 -0.90 0.00 0.00 32.23 33.56 1pfj h LYS 19 CO -0.00 0.53 -0.12 -1.14 -2.00 0.00 0.00 179.45 176.72 1pfj s GLN 20 N -2.31 1.46 -0.19 0.07 0.74 0.26 -5.13 119.66 114.57 1pfj s GLN 20 Ca -0.12 -1.17 -0.06 0.00 0.05 0.00 0.00 55.36 54.06 1pfj s GLN 20 Cb -0.01 0.47 -0.03 0.00 1.10 0.00 0.00 33.01 34.53 1pfj s GLN 20 CO 0.44 -0.60 0.03 -0.51 -0.55 0.00 0.00 175.29 174.10 1pfj s ASP 21 N -2.98 5.22 0.20 6.67 1.01 -1.26 -0.22 116.67 125.30 1pfj s ASP 21 Ca 0.19 -0.06 -0.23 0.00 0.71 0.00 0.00 52.55 53.16 1pfj s ASP 21 Cb -0.00 -1.89 0.05 0.00 1.01 0.00 0.00 42.92 42.09 1pfj s ASP 21 CO 0.06 0.13 0.73 -0.83 0.21 0.00 0.00 175.17 175.46 1pfj s GLY 22 N 0.65 -0.33 -0.07 0.21 0.00 0.62 -4.93 107.32 103.47 1pfj s GLY 22 Ca 0.01 0.14 -0.26 0.00 0.00 0.00 0.00 44.72 44.62 1pfj s GLY 22 CO 0.02 0.05 0.82 0.00 0.00 0.00 0.00 173.10 173.98 1pfj s ALA 23 N -3.70 3.32 -0.09 3.20 0.00 0.33 0.94 121.76 125.76 1pfj s ALA 23 Ca 0.07 0.24 -0.02 0.00 0.00 0.00 0.00 51.96 52.25 1pfj s ALA 23 Cb -0.03 -3.13 -0.03 0.00 0.00 0.00 0.00 23.12 19.92 1pfj s ALA 23 CO -0.02 -0.26 -0.01 -0.51 0.00 0.00 0.00 175.76 174.96 1pfj s LEU 24 N 1.17 3.53 -0.04 0.00 1.43 0.99 0.16 118.68 125.91 1pfj s LEU 24 Ca 0.42 0.11 0.06 0.00 -1.03 0.00 0.00 54.13 53.69 1pfj s LEU 24 Cb -0.18 -1.81 -0.02 0.00 0.03 0.00 0.00 46.19 44.21 1pfj s LEU 24 CO 0.20 0.35 -0.22 -0.31 0.23 0.00 0.00 176.35 176.60 1pfj s TYR 25 N -0.73 2.48 -0.12 0.29 1.51 0.43 0.14 117.35 121.36 1pfj s TYR 25 Ca 0.11 -0.45 0.01 0.00 -1.01 0.00 0.00 57.07 55.73 1pfj s TYR 25 Cb -0.12 -1.58 -0.02 0.00 -0.11 0.00 0.00 41.96 40.14 1pfj s TYR 25 CO 0.02 -0.04 -0.14 -1.17 -1.11 0.00 0.00 175.55 173.12 1pfj s LEU 26 N -0.47 2.69 0.14 -1.29 0.20 0.55 0.14 118.68 120.64 1pfj s LEU 26 Ca 0.06 -0.32 0.10 0.00 0.69 0.00 0.00 54.13 54.66 1pfj s LEU 26 Cb -0.11 -1.59 -0.04 0.00 -0.43 0.00 0.00 46.19 44.01 1pfj s LEU 26 CO 0.01 0.19 -0.24 -0.32 -0.29 0.00 0.00 176.35 175.70 1pfj s MET 27 N 0.18 1.37 0.25 1.98 -2.45 0.57 -2.14 119.30 119.05 1pfj s MET 27 Ca -0.08 -1.36 -0.02 0.00 -1.25 0.00 0.00 55.69 52.98 1pfj s MET 27 Cb -0.15 -1.73 0.55 0.00 1.25 0.00 0.00 34.83 34.74 1pfj s MET 27 CO 0.05 0.40 1.32 0.00 1.05 0.00 0.00 175.02 177.84 1pfj n ALA 28 N 0.72 0.34 0.51 4.11 0.00 -1.26 -0.78 120.51 124.16 1pfj n ALA 28 Ca -0.16 0.91 0.06 0.00 0.00 0.00 0.00 53.44 54.25 1pfj n ALA 28 Cb 0.54 -0.62 0.04 0.00 0.00 0.00 0.00 19.45 19.41 1pfj n ALA 28 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 1pfj n GLU 29 N -5.28 1.10 -3.70 0.00 2.13 -1.26 -4.97 120.64 108.66 1pfj n GLU 29 Ca 0.17 -1.06 -0.09 0.00 0.66 0.00 0.00 57.16 56.84 1pfj n GLU 29 Cb 0.56 -1.20 -0.03 0.00 0.27 0.00 0.00 31.44 31.04 1pfj n GLU 29 CO 0.00 0.00 0.00 -0.98 -0.41 0.00 0.00 177.13 175.74 1pfj s ARG 30 N -1.17 1.47 -0.05 5.31 1.70 0.04 0.16 118.95 126.41 1pfj s ARG 30 Ca 0.13 -0.81 0.00 0.00 -0.47 0.00 0.00 55.73 54.58 1pfj s ARG 30 Cb 0.10 0.56 -0.03 0.00 -0.57 0.00 0.00 34.95 35.01 1pfj s ARG 30 CO 0.20 -0.64 -0.02 0.42 -1.08 0.00 0.00 175.30 174.17 1pfj s ILE 31 N -3.86 4.06 0.11 4.99 -1.09 -0.60 0.21 121.20 125.02 1pfj s ILE 31 Ca 0.08 -0.46 0.05 0.00 -2.23 0.00 0.00 60.65 58.09 1pfj s ILE 31 Cb -0.02 -2.74 -0.04 0.00 -1.58 0.00 0.00 42.46 38.08 1pfj s ILE 31 CO -0.02 0.51 -0.13 0.00 -1.23 0.00 0.00 174.94 174.07 1pfj s ALA 32 N -0.94 1.33 -0.02 9.38 0.00 0.37 -0.14 121.76 131.73 1pfj s ALA 32 Ca 0.15 -1.21 0.06 0.00 0.00 0.00 0.00 51.96 50.97 1pfj s ALA 32 Cb -0.11 -0.05 -0.02 0.00 0.00 0.00 0.00 23.12 22.94 1pfj s ALA 32 CO 0.05 0.07 -0.22 -0.46 0.00 0.00 0.00 175.76 175.21 1pfj s TRP 33 N -2.07 1.99 0.06 0.00 -0.00 -0.58 0.16 118.94 118.50 1pfj s TRP 33 Ca 0.06 -0.41 -0.16 0.00 -0.00 0.00 0.00 56.10 55.59 1pfj s TRP 33 Cb -0.05 -1.29 0.03 0.00 -0.00 0.00 0.00 33.47 32.16 1pfj s TRP 33 CO 0.02 -0.06 0.37 0.00 -0.00 0.00 0.00 176.95 177.28 1pfj s ALA 34 N -0.44 -0.87 -0.04 5.86 0.00 0.43 0.39 121.76 127.09 1pfj s ALA 34 Ca 0.06 0.13 0.02 0.00 0.00 0.00 0.00 51.96 52.17 1pfj s ALA 34 Cb -0.09 0.40 -0.03 0.00 0.00 0.00 0.00 23.12 23.39 1pfj s ALA 34 CO -0.00 -0.47 -0.07 -1.25 0.00 0.00 0.00 175.76 173.97 1pfj s PRO 35 N -2.75 2.68 -0.92 0.00 0.04 -1.24 0.12 135.00 132.93 1pfj s PRO 35 Ca -0.04 -0.61 -0.25 0.00 0.04 0.00 0.00 61.00 60.15 1pfj s PRO 35 Cb -0.00 -2.56 -0.11 0.00 0.04 0.00 0.00 34.50 31.87 1pfj s PRO 35 CO -0.04 0.64 2.13 -1.83 0.04 0.00 0.00 177.00 177.93 1pfj s GLU 36 N -1.02 2.05 0.00 4.56 -1.05 -1.26 -4.42 118.70 117.56 1pfj s GLU 36 Ca 0.14 -0.15 0.00 0.00 -0.15 0.00 0.00 54.97 54.81 1pfj s GLU 36 Cb -0.11 -4.98 0.00 0.00 -0.44 0.00 0.00 34.13 28.60 1pfj s GLU 36 CO 0.03 -4.09 0.00 0.41 0.95 0.00 0.00 175.26 172.57 1pfj n GLY 37 N 6.62 3.31 1.86 -3.83 0.00 -1.26 -4.99 105.19 106.91 1pfj n GLY 37 Ca 0.43 -0.45 -0.17 0.00 0.00 0.00 0.00 46.02 45.82 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 1.87 -3.57 1.61 4.81 -1.26 -4.67 118.16 116.95 1pfj n LYS 38 Ca 0.00 -1.87 -0.01 0.00 -0.87 0.00 0.00 58.31 55.56 1pfj n LYS 38 Cb 0.00 -1.73 -0.04 0.00 0.02 0.00 0.00 35.03 33.27 1pfj n LYS 38 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 1pfj s ASP 39 N -0.32 -0.94 0.00 3.14 1.01 -1.26 -5.12 116.67 113.17 1pfj s ASP 39 Ca 0.36 1.31 0.00 0.00 0.71 0.00 0.00 52.55 54.93 1pfj s ASP 39 Cb 0.29 2.02 0.00 0.00 1.01 0.00 0.00 42.92 46.25 1pfj s ASP 39 CO 0.03 -0.18 0.00 -2.11 0.21 0.00 0.00 175.17 173.12 1pfj n ARG 40 N 5.19 0.00 -1.49 8.23 1.85 -1.26 -3.76 116.66 125.41 1pfj n ARG 40 Ca -0.12 0.00 -0.30 0.00 -1.00 0.00 0.00 57.85 56.43 1pfj n ARG 40 Cb 0.51 0.00 -0.19 0.00 -1.05 0.00 0.00 32.46 31.73 1pfj n ARG 40 CO 0.00 0.00 0.00 1.19 -0.01 0.00 0.00 177.63 178.81 1pfj n PHE 41 N -0.16 0.25 0.67 2.89 3.72 -1.26 -3.67 117.46 119.91 1pfj n PHE 41 Ca 0.00 0.17 0.07 0.00 -0.05 0.00 0.00 57.45 57.64 1pfj n PHE 41 Cb 0.00 -1.35 -0.08 0.00 -0.94 0.00 0.00 39.48 37.10 1pfj n PHE 41 CO 0.00 0.00 0.00 -2.37 -0.05 0.00 0.00 176.76 174.34 1pfj n THR 42 N 6.37 0.00 -3.65 4.37 5.66 1.29 -4.94 114.28 123.38 1pfj n THR 42 Ca 0.67 -0.16 -0.13 0.00 -3.05 0.00 0.00 64.05 61.38 1pfj n THR 42 Cb 0.09 0.97 -0.06 0.00 -1.55 0.00 0.00 70.33 69.78 1pfj n THR 42 CO 0.00 0.00 0.00 -0.51 -3.05 0.00 0.00 175.07 171.51 1pfj s ILE 43 N -2.42 0.05 -0.29 1.09 2.07 0.59 -4.77 121.20 117.52 1pfj s ILE 43 Ca 0.05 -0.44 0.01 0.00 -1.41 0.00 0.00 60.65 58.86 1pfj s ILE 43 Cb 0.11 -0.97 0.19 0.00 0.13 0.00 0.00 42.46 41.92 1pfj s ILE 43 CO 0.61 -0.24 0.67 -0.44 -1.91 0.00 0.00 174.94 173.63 1pfj s SER 44 N -2.07 -1.36 -0.30 4.50 0.01 -1.23 -1.52 113.70 111.72 1pfj s SER 44 Ca -0.05 0.38 -0.06 0.00 1.31 0.00 0.00 55.95 57.54 1pfj s SER 44 Cb -0.01 1.95 0.02 0.00 0.21 0.00 0.00 66.02 68.20 1pfj s SER 44 CO -0.03 -0.25 0.07 -1.00 0.41 0.00 0.00 173.24 172.43 1pfj s HIS 45 N 2.86 3.17 -0.35 2.43 0.09 0.80 -4.90 115.29 119.38 1pfj s HIS 45 Ca 0.14 -1.17 -0.28 0.00 -0.00 0.00 0.00 55.06 53.75 1pfj s HIS 45 Cb -0.11 -2.23 -0.03 0.00 -0.00 0.00 0.00 32.58 30.22 1pfj s HIS 45 CO -0.23 -0.64 1.89 -1.64 -0.00 0.00 0.00 174.74 174.12 1pfj s MET 46 N 1.45 3.17 0.19 1.40 -1.94 -1.26 -1.56 119.30 120.74 1pfj s MET 46 Ca 0.01 1.42 0.04 0.00 -1.71 0.00 0.00 55.69 55.45 1pfj s MET 46 Cb -0.18 -4.26 0.52 0.00 2.01 0.00 0.00 34.83 32.92 1pfj s MET 46 CO 0.02 -2.05 0.90 0.66 -0.01 0.00 0.00 175.02 174.54 1pfj n TYR 47 N 11.01 0.44 -0.09 -0.03 4.01 0.43 0.29 117.16 133.22 1pfj n TYR 47 Ca 0.24 0.69 -0.13 0.00 -0.16 0.00 0.00 57.90 58.54 1pfj n TYR 47 Cb 0.47 -0.98 -0.04 0.00 -0.31 0.00 0.00 39.34 38.48 1pfj n TYR 47 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1pfj h ALA 48 N 1.15 0.39 0.00 -0.72 0.00 -1.88 -1.92 119.26 116.27 1pfj h ALA 48 Ca 0.38 -0.35 0.00 0.00 0.00 0.00 0.00 54.91 54.94 1pfj h ALA 48 Cb 0.86 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.56 1pfj h ALA 48 CO -0.52 0.32 0.00 -0.25 0.00 0.00 0.00 179.25 178.80 1pfj n ASP 49 N -4.38 0.00 -4.08 0.00 8.00 0.82 -4.50 116.55 112.42 1pfj n ASP 49 Ca -0.04 0.12 -0.25 0.00 0.71 0.00 0.00 54.79 55.33 1pfj n ASP 49 Cb 0.41 -0.28 -0.16 0.00 -0.02 0.00 0.00 41.12 41.06 1pfj n ASP 49 CO 0.00 0.00 0.00 0.27 -0.39 0.00 0.00 177.20 177.08 1pfj s ILE 50 N -2.56 1.26 -0.26 0.53 -4.36 0.65 -2.61 121.20 113.84 1pfj s ILE 50 Ca 0.11 -0.59 -0.02 0.00 -0.26 0.00 0.00 60.65 59.89 1pfj s ILE 50 Cb 0.08 -1.11 0.12 0.00 1.25 0.00 0.00 42.46 42.80 1pfj s ILE 50 CO 0.17 0.37 0.29 -0.75 0.24 0.00 0.00 174.94 175.26 1pfj s LYS 51 N 0.33 0.29 0.00 0.37 2.47 0.29 -4.66 119.74 118.83 1pfj s LYS 51 Ca -0.09 0.03 0.00 0.00 -1.56 0.00 0.00 55.97 54.35 1pfj s LYS 51 Cb -0.13 -0.78 0.00 0.00 -1.46 0.00 0.00 37.83 35.46 1pfj s LYS 51 CO 0.03 -0.89 0.00 0.00 0.16 0.00 0.00 175.35 174.65 1pfj s GLN 53 N 0.00 0.00 -0.13 0.00 1.11 -1.26 -1.36 119.66 118.03 1pfj s GLN 53 Ca 0.00 0.49 0.02 0.00 0.01 0.00 0.00 55.36 55.88 1pfj s GLN 53 Cb 0.00 -0.33 0.01 0.00 -1.01 0.00 0.00 33.01 31.68 1pfj s GLN 53 CO 0.00 -0.30 -0.20 0.21 0.01 0.00 0.00 175.29 175.01 1pfj s LYS 54 N 2.15 2.74 -0.42 2.91 2.20 -0.79 -5.04 119.74 123.50 1pfj s LYS 54 Ca 0.02 -0.75 -0.06 0.00 -0.36 0.00 0.00 55.97 54.82 1pfj s LYS 54 Cb -0.12 -2.25 0.10 0.00 -1.51 0.00 0.00 37.83 34.04 1pfj s LYS 54 CO -0.05 -0.04 0.24 0.42 -0.36 0.00 0.00 175.35 175.56 1pfj s ILE 55 N 0.90 3.80 -0.16 5.43 -1.09 -1.26 -2.90 121.20 125.92 1pfj s ILE 55 Ca -0.06 -1.70 0.03 0.00 -2.23 0.00 0.00 60.65 56.68 1pfj s ILE 55 Cb -0.15 -3.44 0.07 0.00 -1.58 0.00 0.00 42.46 37.35 1pfj s ILE 55 CO -0.02 -0.59 1.05 -0.24 -1.23 0.00 0.00 174.94 173.91 1pfj n SER 56 N 4.78 2.18 -0.63 3.58 2.88 -1.26 -4.63 113.62 120.52 1pfj n SER 56 Ca -0.07 -2.05 0.01 0.00 -1.33 0.00 0.00 58.87 55.42 1pfj n SER 56 Cb 0.42 -0.06 0.06 0.00 -0.75 0.00 0.00 64.21 63.88 1pfj n SER 56 CO 0.00 0.00 0.00 -0.81 -1.23 0.00 0.00 175.04 173.00 1pfj n PRO 57 N -0.37 1.56 0.19 -1.46 -0.04 -1.25 -3.47 135.00 130.15 1pfj n PRO 57 Ca 0.03 -0.48 0.05 0.00 -0.04 0.00 0.00 63.50 63.05 1pfj n PRO 57 Cb 0.30 -1.53 0.37 0.00 -0.04 0.00 0.00 33.50 32.60 1pfj n PRO 57 CO 0.00 0.00 0.00 1.49 -0.04 0.00 0.00 175.50 176.95 1pfj h GLU 58 N 0.64 0.00 -0.66 0.54 4.81 -1.88 -3.27 114.58 114.76 1pfj h GLU 58 Ca 0.00 0.00 -0.29 0.00 -0.13 0.00 0.00 59.36 58.94 1pfj h GLU 58 Cb 0.63 0.00 -0.39 0.00 0.63 0.00 0.00 28.75 29.62 1pfj h GLU 58 CO 0.06 0.37 -1.12 0.41 -0.73 0.00 0.00 179.01 178.01 1pfj n GLY 59 N -0.04 1.66 0.00 1.92 0.00 -1.23 -5.06 105.19 102.44 1pfj n GLY 59 Ca -0.01 -1.12 0.00 0.00 0.00 0.00 0.00 46.02 44.89 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 -0.39 0.39 -0.03 1.61 4.76 -1.23 -5.02 118.16 118.25 1pfj n LYS 60 Ca 0.07 0.00 0.02 0.00 -2.87 0.00 0.00 58.31 55.53 1pfj n LYS 60 Cb 0.81 0.00 -0.13 0.00 -1.84 0.00 0.00 35.03 33.88 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 2.23 -0.07 7.82 0.00 -1.26 -4.98 120.51 121.25 1pfj n ALA 61 Ca 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 53.44 52.81 1pfj n ALA 61 Cb 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 19.45 19.07 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 -2.27 0.00 -2.85 0.00 0.00 -1.26 -5.09 118.16 106.69 1pfj n LYS 62 Ca -0.12 0.00 -0.02 0.00 -0.00 0.00 0.00 58.31 58.17 1pfj n LYS 62 Cb 0.65 0.00 0.01 0.00 -0.00 0.00 0.00 35.03 35.69 1pfj n LYS 62 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 177.40 175.90 1pfj s ILE 63 N -0.93 -0.78 -0.17 0.58 2.07 -1.26 -4.83 121.20 115.87 1pfj s ILE 63 Ca 0.00 -0.52 -0.03 0.00 -1.41 0.00 0.00 60.65 58.69 1pfj s ILE 63 Cb 0.00 0.00 -0.02 0.00 0.13 0.00 0.00 42.46 42.57 1pfj s ILE 63 CO 0.00 0.00 -0.06 0.00 -1.91 0.00 0.00 174.94 172.97 1pfj s GLN 64 N 1.23 3.52 0.35 3.50 0.00 -1.26 -2.79 119.66 124.21 1pfj s GLN 64 Ca 0.24 -0.59 0.08 0.00 -0.00 0.00 0.00 55.36 55.09 1pfj s GLN 64 Cb 0.02 -2.88 -0.05 0.00 0.00 0.00 0.00 33.01 30.10 1pfj s GLN 64 CO -0.07 0.11 0.11 -0.48 0.00 0.00 0.00 175.29 174.95 1pfj s LEU 65 N 0.69 3.17 -0.06 2.60 -0.00 0.83 -3.92 118.68 122.00 1pfj s LEU 65 Ca -0.03 -0.86 0.02 0.00 -0.00 0.00 0.00 54.13 53.25 1pfj s LEU 65 Cb -0.15 -1.60 0.02 0.00 -0.00 0.00 0.00 46.19 44.46 1pfj s LEU 65 CO 0.02 -0.31 -0.09 -1.58 -0.00 0.00 0.00 176.35 174.40 1pfj s GLN 66 N -3.82 1.29 -0.01 1.48 0.74 -1.14 -1.76 119.66 116.43 1pfj s GLN 66 Ca 0.37 -0.27 0.02 0.00 0.05 0.00 0.00 55.36 55.53 1pfj s GLN 66 Cb -0.01 -1.14 0.00 0.00 1.10 0.00 0.00 33.01 32.96 1pfj s GLN 66 CO 0.22 -0.02 -0.06 -1.17 -0.55 0.00 0.00 175.29 173.71 1pfj s LEU 67 N 0.78 1.84 0.25 3.68 0.20 -0.13 -1.88 118.68 123.42 1pfj s LEU 67 Ca -0.13 -0.11 0.10 0.00 0.69 0.00 0.00 54.13 54.68 1pfj s LEU 67 Cb -0.15 -0.35 -0.05 0.00 -0.43 0.00 0.00 46.19 45.22 1pfj s LEU 67 CO 0.02 0.04 -0.11 -0.69 -0.29 0.00 0.00 176.35 175.33 1pfj s VAL 68 N 0.12 2.99 0.18 1.68 1.01 -0.46 0.26 120.40 126.18 1pfj s VAL 68 Ca -0.01 -2.05 -0.10 0.00 0.00 0.00 0.00 61.98 59.82 1pfj s VAL 68 Cb -0.05 -2.56 -0.07 0.00 0.00 0.00 0.00 36.38 33.70 1pfj s VAL 68 CO -0.00 -0.32 0.50 -0.76 0.00 0.00 0.00 175.10 174.52 1pfj s LEU 69 N -3.39 4.24 0.52 3.92 2.01 0.39 0.11 118.68 126.48 1pfj s LEU 69 Ca 0.29 0.88 0.39 0.00 0.01 0.00 0.00 54.13 55.70 1pfj s LEU 69 Cb -0.06 -3.45 1.56 0.00 0.01 0.00 0.00 46.19 44.25 1pfj s LEU 69 CO 0.17 0.01 1.69 0.45 1.01 0.00 0.00 176.35 179.68 1pfj h HIS 70 N 2.94 0.14 -0.00 0.29 3.86 -1.73 -3.34 115.15 117.31 1pfj h HIS 70 Ca -0.47 0.01 0.00 0.00 -1.16 0.00 0.00 60.37 58.74 1pfj h HIS 70 Cb 1.18 -0.04 0.00 0.00 1.06 0.00 0.00 27.41 29.61 1pfj h HIS 70 CO 0.63 -0.03 0.00 0.00 0.86 0.00 0.00 177.93 179.39 1pfj n ALA 71 N -2.76 0.00 -2.60 2.45 0.00 -1.26 -4.95 120.51 111.39 1pfj n ALA 71 Ca 0.34 0.00 -0.28 0.00 0.00 0.00 0.00 53.44 53.50 1pfj n ALA 71 Cb 1.53 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 20.97 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 5.00 5.85 3.10 0.00 0.00 -1.25 -5.00 105.19 112.88 1pfj n GLY 72 Ca 0.00 -2.75 -0.24 0.00 0.00 0.00 0.00 46.02 43.03 1pfj n GLY 72 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1pfj s ASP 73 N -3.26 1.86 0.11 1.61 1.11 -1.26 -4.95 116.67 111.88 1pfj s ASP 73 Ca 0.48 -0.30 0.05 0.00 0.18 0.00 0.00 52.55 52.97 1pfj s ASP 73 Cb 0.35 -0.48 -0.04 0.00 1.07 0.00 0.00 42.92 43.82 1pfj s ASP 73 CO -0.19 0.13 0.02 -0.89 1.18 0.00 0.00 175.17 175.42 1pfj s THR 74 N 0.04 4.03 -0.24 -1.27 2.01 -1.26 0.15 115.64 119.10 1pfj s THR 74 Ca -0.03 -1.08 0.02 0.00 0.31 0.00 0.00 61.69 60.92 1pfj s THR 74 Cb -0.10 -2.96 0.06 0.00 0.01 0.00 0.00 72.50 69.51 1pfj s THR 74 CO 0.01 0.05 -0.09 -0.89 -0.69 0.00 0.00 174.62 173.01 1pfj s THR 75 N -1.44 1.86 -0.13 -0.82 2.01 0.74 -4.94 115.64 112.90 1pfj s THR 75 Ca 0.27 -1.38 -0.02 0.00 0.31 0.00 0.00 61.69 60.87 1pfj s THR 75 Cb -0.11 -2.01 -0.03 0.00 0.01 0.00 0.00 72.50 70.36 1pfj s THR 75 CO 0.19 -0.01 -0.06 0.20 -0.69 0.00 0.00 174.62 174.25 1pfj s ASN 76 N 1.26 4.67 0.08 3.53 -0.87 -1.26 -0.95 114.94 121.39 1pfj s ASN 76 Ca -0.06 -0.13 0.00 0.00 -1.57 0.00 0.00 52.86 51.10 1pfj s ASN 76 Cb -0.19 -1.65 -0.04 0.00 -0.02 0.00 0.00 41.25 39.36 1pfj s ASN 76 CO -0.06 0.21 -0.03 -0.36 -2.57 0.00 0.00 177.10 174.29 1pfj s PHE 77 N 0.12 0.72 0.21 2.20 0.08 -0.72 -4.80 117.98 115.79 1pfj s PHE 77 Ca -0.02 -1.03 -0.04 0.00 0.12 0.00 0.00 56.93 55.96 1pfj s PHE 77 Cb -0.14 -0.46 -0.03 0.00 -0.57 0.00 0.00 43.02 41.82 1pfj s PHE 77 CO 0.03 -0.31 0.22 -1.58 -0.10 0.00 0.00 175.22 173.49 1pfj s HIS 78 N -3.82 0.92 0.05 0.36 5.65 0.62 -0.12 115.29 118.95 1pfj s HIS 78 Ca 0.11 -1.18 0.03 0.00 0.25 0.00 0.00 55.06 54.27 1pfj s HIS 78 Cb 0.07 -0.34 -0.03 0.00 -1.18 0.00 0.00 32.58 31.10 1pfj s HIS 78 CO -0.06 -0.73 -0.08 -0.06 -0.65 0.00 0.00 174.74 173.15 1pfj s PHE 79 N -4.11 0.74 -0.30 3.88 0.40 -1.12 -0.09 117.98 117.38 1pfj s PHE 79 Ca 0.33 -0.51 -0.17 0.00 -0.60 0.00 0.00 56.93 55.99 1pfj s PHE 79 Cb 0.05 -0.44 0.19 0.00 0.51 0.00 0.00 43.02 43.34 1pfj s PHE 79 CO 0.10 -0.07 1.21 0.45 0.70 0.00 0.00 175.22 177.62 1pfj s SER 80 N -1.63 -0.16 0.03 1.36 0.15 -1.26 -4.60 113.70 107.59 1pfj s SER 80 Ca -0.09 0.25 -0.15 0.00 0.70 0.00 0.00 55.95 56.67 1pfj s SER 80 Cb -0.10 0.98 0.02 0.00 -1.71 0.00 0.00 66.02 65.22 1pfj s SER 80 CO 0.00 -0.04 0.33 0.20 1.20 0.00 0.00 173.24 174.93 1pfj s ASN 81 N 1.00 -0.17 0.58 5.45 0.01 -1.26 -4.81 114.94 115.74 1pfj s ASN 81 Ca -0.07 -0.10 0.32 0.00 -0.71 0.00 0.00 52.86 52.30 1pfj s ASN 81 Cb -0.03 0.36 1.40 0.00 0.41 0.00 0.00 41.25 43.40 1pfj s ASN 81 CO -0.11 -0.60 1.74 -0.33 -1.51 0.00 0.00 177.10 176.29 1pfj h GLU 82 N 3.29 0.00 0.00 -0.60 3.07 -2.02 -3.13 114.58 115.20 1pfj h GLU 82 Ca -0.31 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.55 1pfj h GLU 82 Cb 1.20 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 29.11 1pfj h GLU 82 CO 0.44 0.00 0.00 0.43 -1.40 0.00 0.00 179.01 178.48 1pfj n SER 83 N -3.79 0.00 -1.11 1.42 7.64 -1.26 -4.88 113.62 111.64 1pfj n SER 83 Ca 0.18 -1.00 -0.04 0.00 1.01 0.00 0.00 58.87 59.03 1pfj n SER 83 Cb 1.08 0.00 0.14 0.00 -1.01 0.00 0.00 64.21 64.42 1pfj n SER 83 CO 0.00 0.00 0.00 0.35 -3.01 0.00 0.00 175.04 172.38 1pfj n THR 84 N 0.00 2.23 -0.26 0.44 -2.24 -1.18 -4.72 114.28 108.55 1pfj n THR 84 Ca 0.00 -3.48 -0.00 0.00 -2.27 0.00 0.00 64.05 58.30 1pfj n THR 84 Cb 0.44 -0.46 0.22 0.00 -2.10 0.00 0.00 70.33 68.43 1pfj n THR 84 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1pfj n ALA 85 N -0.93 3.65 -2.67 6.98 0.00 -1.24 -4.08 120.51 122.22 1pfj n ALA 85 Ca 0.26 -1.37 0.00 0.00 0.00 0.00 0.00 53.44 52.33 1pfj n ALA 85 Cb 0.79 -1.13 0.00 0.00 0.00 0.00 0.00 19.45 19.11 1pfj n ALA 85 CO 0.00 0.00 0.00 1.33 0.00 0.00 0.00 177.50 178.83 1pfj n VAL 86 N 0.17 0.00 -0.25 0.00 0.24 -1.26 -4.80 118.33 112.43 1pfj n VAL 86 Ca 0.23 0.00 0.07 0.00 -2.04 0.00 0.00 64.34 62.60 1pfj n VAL 86 Cb 0.95 0.00 0.15 0.00 -1.47 0.00 0.00 33.84 33.47 1pfj n VAL 86 CO 0.00 0.00 0.00 0.29 -2.14 0.00 0.00 176.83 174.98 1pfj n LYS 87 N 0.00 -0.06 -0.02 7.34 5.02 -1.26 0.16 118.16 129.34 1pfj n LYS 87 Ca 0.00 1.07 -0.03 0.00 -2.02 0.00 0.00 58.31 57.33 1pfj n LYS 87 Cb 0.00 -1.65 -0.02 0.00 -0.02 0.00 0.00 35.03 33.34 1pfj n LYS 87 CO 0.00 0.00 0.00 1.05 -0.52 0.00 0.00 177.40 177.93 1pfj h GLU 88 N 0.00 -0.09 0.84 1.97 9.09 -1.93 1.33 114.58 125.80 1pfj h GLU 88 Ca 0.38 0.01 -0.04 0.00 0.05 0.00 0.00 59.36 59.76 1pfj h GLU 88 Cb 0.69 0.02 0.01 0.00 -1.65 0.00 0.00 28.75 27.82 1pfj h GLU 88 CO -0.69 -0.06 -0.43 0.00 0.05 0.00 0.00 179.01 177.88 1pfj h ARG 89 N -0.09 -1.13 -1.03 1.06 2.47 -0.27 -1.16 114.38 114.24 1pfj h ARG 89 Ca 0.01 0.08 0.39 0.00 -1.26 0.00 0.00 59.98 59.19 1pfj h ARG 89 Cb 0.12 0.26 -0.13 0.00 -1.65 0.00 0.00 29.97 28.56 1pfj h ARG 89 CO -0.11 -0.75 0.63 -0.25 0.56 0.00 0.00 179.97 180.05 1pfj n ASP 90 N -5.60 0.23 0.13 7.04 8.00 0.41 0.25 116.55 127.02 1pfj n ASP 90 Ca -0.15 1.28 -0.13 0.00 0.71 0.00 0.00 54.79 56.50 1pfj n ASP 90 Cb 0.47 -0.63 -0.08 0.00 -0.02 0.00 0.00 41.12 40.87 1pfj n ASP 90 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1pfj h ALA 91 N 1.51 -0.37 -0.91 2.24 0.00 0.30 -1.58 119.26 120.45 1pfj h ALA 91 Ca 0.74 -0.19 0.16 0.00 0.00 0.00 0.00 54.91 55.61 1pfj h ALA 91 Cb 2.20 0.14 -0.16 0.00 0.00 0.00 0.00 17.79 19.97 1pfj h ALA 91 CO -0.51 -0.51 -0.33 0.28 0.00 0.00 0.00 179.25 178.17 1pfj h VAL 92 N -0.75 0.05 0.14 0.00 2.07 0.41 0.83 116.25 119.01 1pfj h VAL 92 Ca -0.04 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.50 1pfj h VAL 92 Cb 0.50 0.05 -0.04 0.00 -1.52 0.00 0.00 31.29 30.28 1pfj h VAL 92 CO 0.06 0.00 -0.39 0.50 0.02 0.00 0.00 177.57 177.76 1pfj h LYS 93 N -0.03 -0.61 -0.64 1.57 3.64 -1.21 -1.08 116.57 118.21 1pfj h LYS 93 Ca 0.36 0.04 0.06 0.00 -1.27 0.00 0.00 60.65 59.84 1pfj h LYS 93 Cb 0.61 0.14 -0.08 0.00 -0.41 0.00 0.00 32.23 32.50 1pfj h LYS 93 CO -0.93 -0.41 -0.38 -3.47 -2.27 0.00 0.00 179.45 171.99 1pfj n ASP 94 N -5.46 -0.68 -0.24 4.20 2.03 0.26 0.13 116.55 116.81 1pfj n ASP 94 Ca -0.07 1.39 -0.03 0.00 0.52 0.00 0.00 54.79 56.60 1pfj n ASP 94 Cb 0.37 -0.27 0.03 0.00 -0.72 0.00 0.00 41.12 40.53 1pfj n ASP 94 CO 0.00 0.00 0.00 -0.07 -1.92 0.00 0.00 177.20 175.21 1pfj h LEU 95 N 0.00 -1.06 -0.46 -2.67 3.38 -0.13 0.77 115.31 115.13 1pfj h LEU 95 Ca 0.10 0.24 0.04 0.00 0.09 0.00 0.00 57.88 58.35 1pfj h LEU 95 Cb 0.26 0.57 -0.05 0.00 0.09 0.00 0.00 40.66 41.52 1pfj h LEU 95 CO -0.60 -0.29 -0.27 0.18 0.09 0.00 0.00 178.44 177.55 1pfj n LEU 96 N -5.46 -0.48 0.00 1.67 4.77 0.35 0.30 117.00 118.15 1pfj n LEU 96 Ca 0.07 1.35 0.07 0.00 -0.03 0.00 0.00 56.01 57.47 1pfj n LEU 96 Cb 0.37 -0.37 0.40 0.00 -2.33 0.00 0.00 43.42 41.49 1pfj n LEU 96 CO -0.01 -0.93 0.68 0.00 -1.33 0.00 0.00 177.39 175.80 1pfj n GLN 97 N -4.03 0.32 0.02 3.23 0.00 -0.66 -1.18 117.38 115.08 1pfj n GLN 97 Ca 0.01 0.09 -0.10 0.00 0.00 0.00 0.00 57.00 56.99 1pfj n GLN 97 Cb 0.12 -1.50 -0.14 0.00 0.00 0.00 0.00 30.24 28.72 1pfj n GLN 97 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.06 177.43 1pfj h GLN 98 N 0.00 0.06 0.00 2.61 4.15 0.69 -3.33 115.11 119.28 1pfj h GLN 98 Ca 0.00 -0.10 -0.17 0.00 0.77 0.00 0.00 58.65 59.15 1pfj h GLN 98 Cb 0.08 0.04 -0.03 0.00 0.21 0.00 0.00 27.48 27.78 1pfj h GLN 98 CO 0.00 0.77 -1.54 1.28 -1.93 0.00 0.00 178.83 177.41 1pfj n LEU 99 N -3.22 0.71 -0.53 -2.39 4.32 0.14 -3.96 117.00 112.07 1pfj n LEU 99 Ca -0.13 0.31 0.44 0.00 -0.02 0.00 0.00 56.01 56.61 1pfj n LEU 99 Cb 1.02 0.10 0.77 0.00 -1.62 0.00 0.00 43.42 43.69 1pfj n LEU 99 CO 0.46 0.16 1.39 -0.07 -1.22 0.00 0.00 177.39 178.11 1pfj h LEU 100 N 0.00 0.05 -0.61 2.23 3.38 -1.26 1.97 115.31 121.07 1pfj h LEU 100 Ca -0.18 0.02 -0.14 0.00 0.09 0.00 0.00 57.88 57.67 1pfj h LEU 100 Cb 1.58 0.02 -0.01 0.00 0.09 0.00 0.00 40.66 42.34 1pfj h LEU 100 CO 0.04 -0.02 -0.48 -0.65 0.09 0.00 0.00 178.44 177.42 1pfj h PRO 101 N 0.03 0.53 -0.61 1.13 0.11 -1.69 -0.32 132.00 131.18 1pfj h PRO 101 Ca 0.78 -0.30 0.10 0.00 0.11 0.00 0.00 66.00 66.69 1pfj h PRO 101 Cb 3.01 0.02 -0.04 0.00 0.11 0.00 0.00 31.00 34.11 1pfj h PRO 101 CO -0.08 0.90 0.41 0.87 -0.21 0.00 0.00 178.00 179.89 1pfj h LYS 102 N 0.42 0.42 -0.00 1.05 1.57 0.29 -2.57 116.57 117.75 1pfj h LYS 102 Ca 0.02 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1pfj h LYS 102 Cb 1.00 -0.09 0.00 0.00 0.08 0.00 0.00 32.23 33.21 1pfj h LYS 102 CO 0.09 0.28 -0.21 1.97 -0.57 0.00 0.00 179.45 181.01 1pfj n PHE 103 N -4.47 0.00 -3.28 -1.35 -1.74 -1.19 -4.91 117.46 100.52 1pfj n PHE 103 Ca 0.10 0.00 -0.05 0.00 -0.56 0.00 0.00 57.45 56.94 1pfj n PHE 103 Cb 0.36 0.00 -0.05 0.00 1.52 0.00 0.00 39.48 41.31 1pfj n PHE 103 CO 0.00 0.00 0.00 0.15 -0.56 0.00 0.00 176.76 176.35 1pfj s LYS 104 N -1.30 0.43 0.24 3.97 3.01 -0.14 -4.92 119.74 121.04 1pfj s LYS 104 Ca 0.06 0.56 0.00 0.00 -1.01 0.00 0.00 55.97 55.58 1pfj s LYS 104 Cb 0.07 -0.13 0.00 0.00 -1.01 0.00 0.00 37.83 36.75 1pfj s LYS 104 CO 0.23 -0.76 0.00 -2.13 0.51 0.00 0.00 175.35 173.20 1pfj n ARG 105 N 5.38 0.00 -1.71 1.68 3.00 -1.24 -3.67 116.66 120.10 1pfj n ARG 105 Ca -0.01 0.00 -0.43 0.00 -0.00 0.00 0.00 57.85 57.41 1pfj n ARG 105 Cb 0.50 0.00 -0.02 0.00 0.00 0.00 0.00 32.46 32.94 1pfj n ARG 105 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.63 177.99 1pfj n LYS 106 N -3.21 2.36 0.06 -0.14 2.85 -1.26 -4.87 118.16 113.95 1pfj n LYS 106 Ca 0.00 0.84 0.00 0.00 -1.05 0.00 0.00 58.31 58.10 1pfj n LYS 106 Cb 0.00 -2.55 0.00 0.00 -0.65 0.00 0.00 35.03 31.83 1pfj n LYS 106 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1pfj n ALA 107 N 1.95 3.00 -0.10 0.58 0.00 -1.26 -5.22 120.51 119.46 1pfj n ALA 107 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.54 1pfj n ALA 107 Cb 0.34 0.20 0.00 0.00 0.00 0.00 0.00 19.45 19.99 1pfj n ALA 107 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59