#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i1j n PRO 4 N 0.00 1.02 -1.67 3.17 -0.04 -1.26 -4.91 135.00 131.30 1i1j n PRO 4 Ca 0.00 0.37 -0.37 0.00 -0.04 0.00 0.00 63.50 63.46 1i1j n PRO 4 Cb 0.00 -1.84 0.07 0.00 -0.04 0.00 0.00 33.50 31.68 1i1j n PRO 4 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 1i1j n LYS 5 N 0.24 1.00 0.21 0.54 5.02 -1.26 -4.88 118.16 119.03 1i1j n LYS 5 Ca 0.11 0.40 0.07 0.00 -2.02 0.00 0.00 58.31 56.87 1i1j n LYS 5 Cb 0.40 -2.42 0.43 0.00 -0.02 0.00 0.00 35.03 33.42 1i1j n LYS 5 CO 0.00 0.00 0.00 -0.07 -0.52 0.00 0.00 177.40 176.81 1i1j h LEU 6 N 0.44 0.00 -7.35 -0.35 3.38 -1.99 -3.44 115.31 106.00 1i1j h LEU 6 Ca -0.50 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.45 1i1j h LEU 6 Cb 1.35 0.00 -0.11 0.00 0.09 0.00 0.00 40.66 41.98 1i1j h LEU 6 CO 0.52 0.30 0.10 0.00 0.09 0.00 0.00 178.44 179.45 1i1j s ALA 7 N -3.80 -1.23 -0.27 1.53 0.00 -1.26 -2.55 121.76 114.18 1i1j s ALA 7 Ca -0.01 0.11 0.22 0.00 0.00 0.00 0.00 51.96 52.28 1i1j s ALA 7 Cb 0.12 0.83 -0.19 0.00 0.00 0.00 0.00 23.12 23.87 1i1j s ALA 7 CO 0.66 -0.77 0.73 -0.25 0.00 0.00 0.00 175.76 176.13 1i1j n ASP 8 N -0.34 0.37 -4.05 0.00 8.00 -1.26 -4.72 116.55 114.55 1i1j n ASP 8 Ca -0.14 -0.07 -0.07 0.00 0.71 0.00 0.00 54.79 55.22 1i1j n ASP 8 Cb 0.64 1.38 -0.10 0.00 -0.02 0.00 0.00 41.12 43.02 1i1j n ASP 8 CO 0.00 0.00 0.00 -0.13 -0.39 0.00 0.00 177.20 176.68 1i1j s ARG 9 N -3.38 0.59 0.08 -1.24 0.52 -1.26 -1.26 118.95 113.00 1i1j s ARG 9 Ca -0.03 -1.11 -0.07 0.00 -0.52 0.00 0.00 55.73 54.00 1i1j s ARG 9 Cb 0.13 0.21 -0.01 0.00 0.52 0.00 0.00 34.95 35.81 1i1j s ARG 9 CO 0.86 -0.12 0.15 -1.59 0.02 0.00 0.00 175.30 174.63 1i1j s LYS 10 N -3.57 0.80 -0.13 3.54 -2.85 0.20 -1.37 119.74 116.37 1i1j s LYS 10 Ca 0.04 -1.01 -0.04 0.00 -1.00 0.00 0.00 55.97 53.96 1i1j s LYS 10 Cb 0.05 0.32 -0.03 0.00 -2.06 0.00 0.00 37.83 36.11 1i1j s LYS 10 CO -0.09 -0.24 -0.00 -0.51 0.10 0.00 0.00 175.35 174.61 1i1j s LEU 11 N -2.87 3.48 0.30 2.77 1.43 0.31 -1.51 118.68 122.58 1i1j s LEU 11 Ca 0.05 0.02 0.03 0.00 -1.03 0.00 0.00 54.13 53.20 1i1j s LEU 11 Cb 0.05 -1.83 -0.04 0.00 0.03 0.00 0.00 46.19 44.40 1i1j s LEU 11 CO -0.11 0.25 0.13 0.00 0.23 0.00 0.00 176.35 176.86 1i1j h ALA 13 N 2.23 0.84 -2.83 0.00 0.00 -1.76 -0.76 119.26 116.97 1i1j h ALA 13 Ca -0.35 -0.16 -0.04 0.00 0.00 0.00 0.00 54.91 54.36 1i1j h ALA 13 Cb 1.25 -0.01 -0.09 0.00 0.00 0.00 0.00 17.79 18.94 1i1j h ALA 13 CO 0.56 0.21 -0.07 0.16 0.00 0.00 0.00 179.25 180.11 1i1j s ASP 14 N -6.15 -0.14 0.52 0.00 -4.77 -1.26 -4.75 116.67 100.12 1i1j s ASP 14 Ca 0.05 -0.75 0.20 0.00 -3.30 0.00 0.00 52.55 48.74 1i1j s ASP 14 Cb 0.06 0.58 1.32 0.00 -1.09 0.00 0.00 42.92 43.79 1i1j s ASP 14 CO 0.71 -1.10 2.09 1.56 0.70 0.00 0.00 175.17 179.13 1i1j h GLN 15 N 2.25 0.00 -0.02 2.11 1.08 -1.94 -1.48 115.11 117.12 1i1j h GLN 15 Ca -0.27 -0.00 0.00 0.00 -1.45 0.00 0.00 58.65 56.93 1i1j h GLN 15 Cb 1.25 -0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.68 1i1j h GLN 15 CO 0.37 0.00 -0.13 0.39 -0.95 0.00 0.00 178.83 178.50 1i1j n GLU 16 N -4.48 1.51 -3.76 1.46 -0.58 -1.26 -4.94 120.64 108.59 1i1j n GLU 16 Ca 0.02 -1.03 -0.27 0.00 -0.42 0.00 0.00 57.16 55.46 1i1j n GLU 16 Cb 0.29 -1.48 0.05 0.00 -0.57 0.00 0.00 31.44 29.74 1i1j n GLU 16 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1i1j n SER 18 N -2.93 0.53 -4.88 0.00 3.41 -1.26 -4.89 113.62 103.60 1i1j n SER 18 Ca 0.03 0.21 -0.36 0.00 -0.26 0.00 0.00 58.87 58.48 1i1j n SER 18 Cb 0.54 0.97 -0.06 0.00 -0.26 0.00 0.00 64.21 65.41 1i1j n SER 18 CO 0.00 0.00 0.00 -1.00 -0.16 0.00 0.00 175.04 173.88 1i1j s HIS 19 N -3.34 3.61 0.42 7.33 3.76 -1.26 -5.07 115.29 120.74 1i1j s HIS 19 Ca -0.04 0.58 -0.25 0.00 -0.15 0.00 0.00 55.06 55.20 1i1j s HIS 19 Cb 0.11 -1.98 -0.08 0.00 1.11 0.00 0.00 32.58 31.74 1i1j s HIS 19 CO 0.84 0.70 1.21 -1.25 -0.85 0.00 0.00 174.74 175.39 1i1j s PRO 20 N -1.23 3.95 -0.07 8.40 0.04 -1.26 -4.37 135.00 140.45 1i1j s PRO 20 Ca 0.19 1.92 -0.25 0.00 0.04 0.00 0.00 61.00 62.90 1i1j s PRO 20 Cb -0.13 -2.63 -0.27 0.00 0.04 0.00 0.00 34.50 31.51 1i1j s PRO 20 CO 0.08 -0.44 0.91 0.82 0.04 0.00 0.00 177.00 178.42 1i1j h ILE 21 N 2.25 1.61 -3.26 0.56 2.04 -0.69 -3.36 117.51 116.66 1i1j h ILE 21 Ca -0.49 -2.28 -0.02 0.00 1.00 0.00 0.00 64.86 63.07 1i1j h ILE 21 Cb 1.24 3.10 -0.11 0.00 -0.74 0.00 0.00 36.82 40.31 1i1j h ILE 21 CO 0.62 0.62 0.05 -0.94 0.00 0.00 0.00 178.15 178.50 1i1j s SER 22 N -6.54 -0.31 -0.14 1.72 1.04 -1.12 -0.28 113.70 108.08 1i1j s SER 22 Ca -0.16 -0.37 -0.04 0.00 0.48 0.00 0.00 55.95 55.86 1i1j s SER 22 Cb -0.00 0.57 -0.03 0.00 0.10 0.00 0.00 66.02 66.66 1i1j s SER 22 CO 0.76 -1.01 -0.02 -0.32 0.98 0.00 0.00 173.24 173.63 1i1j s MET 23 N -3.84 3.51 0.08 4.02 1.75 -0.57 -0.83 119.30 123.42 1i1j s MET 23 Ca 0.07 -0.47 0.01 0.00 -1.25 0.00 0.00 55.69 54.05 1i1j s MET 23 Cb -0.01 -2.91 -0.04 0.00 2.84 0.00 0.00 34.83 34.71 1i1j s MET 23 CO -0.06 0.38 -0.05 0.00 -0.65 0.00 0.00 175.02 174.63 1i1j s ALA 24 N 0.01 0.81 -0.11 4.11 0.00 0.43 -0.60 121.76 126.42 1i1j s ALA 24 Ca 0.02 -1.28 0.00 0.00 0.00 0.00 0.00 51.96 50.70 1i1j s ALA 24 Cb -0.13 0.19 -0.02 0.00 0.00 0.00 0.00 23.12 23.16 1i1j s ALA 24 CO 0.02 -0.27 -0.11 0.08 0.00 0.00 0.00 175.76 175.48 1i1j s VAL 25 N -3.63 3.28 0.18 0.00 1.01 -0.13 -0.80 120.40 120.31 1i1j s VAL 25 Ca 0.09 -0.60 -0.30 0.00 0.00 0.00 0.00 61.98 61.17 1i1j s VAL 25 Cb 0.06 -2.36 -0.08 0.00 0.00 0.00 0.00 36.38 33.99 1i1j s VAL 25 CO -0.06 0.55 1.23 0.00 0.00 0.00 0.00 175.10 176.82 1i1j s ALA 26 N -0.08 3.46 -0.39 5.51 0.00 0.07 -0.98 121.76 129.36 1i1j s ALA 26 Ca -0.01 0.99 0.09 0.00 0.00 0.00 0.00 51.96 53.03 1i1j s ALA 26 Cb -0.14 -3.44 -0.10 0.00 0.00 0.00 0.00 23.12 19.44 1i1j s ALA 26 CO 0.03 -0.43 0.37 1.28 0.00 0.00 0.00 175.76 177.02 1i1j n LEU 27 N 2.68 0.39 -4.08 0.00 4.77 0.25 -0.75 117.00 120.26 1i1j n LEU 27 Ca 0.05 -0.45 -0.08 0.00 -0.03 0.00 0.00 56.01 55.50 1i1j n LEU 27 Cb 0.44 0.00 -0.10 0.00 -2.33 0.00 0.00 43.42 41.43 1i1j n LEU 27 CO 0.56 0.10 -0.36 -1.10 -1.33 0.00 0.00 177.39 175.26 1i1j s GLN 28 N -1.93 0.57 0.60 3.23 -1.52 -1.13 -4.86 119.66 114.62 1i1j s GLN 28 Ca 0.03 -1.12 -0.13 0.00 -1.95 0.00 0.00 55.36 52.19 1i1j s GLN 28 Cb 0.07 0.16 -0.04 0.00 -0.22 0.00 0.00 33.01 32.97 1i1j s GLN 28 CO 0.37 -0.09 1.03 -0.51 -0.25 0.00 0.00 175.29 175.84 1i1j s ASP 29 N -2.67 6.16 -0.25 5.90 1.01 -1.26 -4.02 116.67 121.55 1i1j s ASP 29 Ca 0.03 1.51 -0.11 0.00 0.71 0.00 0.00 52.55 54.69 1i1j s ASP 29 Cb 0.05 -2.49 0.09 0.00 1.01 0.00 0.00 42.92 41.58 1i1j s ASP 29 CO -0.08 -0.91 0.57 -0.47 0.21 0.00 0.00 175.17 174.49 1i1j s TYR 30 N -2.97 -1.00 -0.24 4.23 5.04 0.10 -4.99 117.35 117.52 1i1j s TYR 30 Ca 0.57 1.91 -0.08 0.00 -2.44 0.00 0.00 57.07 57.03 1i1j s TYR 30 Cb -0.12 0.55 -0.03 0.00 0.35 0.00 0.00 41.96 42.71 1i1j s TYR 30 CO 0.47 -0.52 0.08 -1.64 -1.34 0.00 0.00 175.55 172.61 1i1j s MET 31 N 2.13 3.74 0.07 4.97 -1.94 -1.26 -1.29 119.30 125.72 1i1j s MET 31 Ca -0.07 -0.44 -0.35 0.00 -1.71 0.00 0.00 55.69 53.12 1i1j s MET 31 Cb -0.09 -3.35 -0.14 0.00 2.01 0.00 0.00 34.83 33.26 1i1j s MET 31 CO -0.17 -0.12 1.63 0.00 -0.01 0.00 0.00 175.02 176.35 1i1j n ALA 32 N 4.74 0.90 0.21 3.03 0.00 -1.26 -4.81 120.51 123.32 1i1j n ALA 32 Ca -0.16 0.41 0.10 0.00 0.00 0.00 0.00 53.44 53.79 1i1j n ALA 32 Cb 0.52 -2.35 0.30 0.00 0.00 0.00 0.00 19.45 17.92 1i1j n ALA 32 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.50 176.15 1i1j h PRO 33 N 6.60 0.00 -3.46 0.00 0.11 -1.94 -3.47 132.00 129.84 1i1j h PRO 33 Ca -0.46 0.00 -0.12 0.00 0.11 0.00 0.00 66.00 65.53 1i1j h PRO 33 Cb 1.27 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 32.35 1i1j h PRO 33 CO 0.89 0.21 0.09 0.16 -0.21 0.00 0.00 178.00 179.14 1i1j s ASP 34 N -6.20 0.38 0.47 -2.05 1.47 -1.26 -5.04 116.67 104.44 1i1j s ASP 34 Ca 0.03 -1.28 0.32 0.00 1.18 0.00 0.00 52.55 52.80 1i1j s ASP 34 Cb 0.08 0.78 1.69 0.00 -0.34 0.00 0.00 42.92 45.13 1i1j s ASP 34 CO 0.66 -1.53 1.97 0.00 0.68 0.00 0.00 175.17 176.95 1i1j h ARG 36 N 0.00 0.00 -6.43 0.00 3.08 -1.96 -3.45 114.38 105.63 1i1j h ARG 36 Ca 0.00 0.00 -0.48 0.00 0.07 0.00 0.00 59.98 59.57 1i1j h ARG 36 Cb 0.04 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.09 1i1j h ARG 36 CO 0.00 0.31 -0.25 -0.06 -1.07 0.00 0.00 179.97 178.90 1i1j s PHE 37 N -3.78 3.49 -0.13 3.04 0.08 -0.74 -1.70 117.98 118.24 1i1j s PHE 37 Ca -0.01 0.29 -0.07 0.00 0.12 0.00 0.00 56.93 57.25 1i1j s PHE 37 Cb 0.12 -1.83 -0.04 0.00 -0.57 0.00 0.00 43.02 40.69 1i1j s PHE 37 CO 0.67 0.21 0.13 -0.51 -0.10 0.00 0.00 175.22 175.62 1i1j s LEU 38 N -4.13 4.34 -0.16 -0.37 1.43 0.36 -4.66 118.68 115.48 1i1j s LEU 38 Ca 0.39 0.42 -0.19 0.00 -1.03 0.00 0.00 54.13 53.71 1i1j s LEU 38 Cb -0.10 -2.07 -0.03 0.00 0.03 0.00 0.00 46.19 44.02 1i1j s LEU 38 CO 0.34 0.37 0.55 -0.89 0.23 0.00 0.00 176.35 176.94 1i1j s THR 39 N -0.78 5.11 0.02 5.49 2.01 -1.26 -4.11 115.64 122.12 1i1j s THR 39 Ca 0.14 1.05 0.02 0.00 0.31 0.00 0.00 61.69 63.21 1i1j s THR 39 Cb -0.12 -3.88 -0.02 0.00 0.01 0.00 0.00 72.50 68.50 1i1j s THR 39 CO 0.03 0.21 -0.06 -0.63 -0.69 0.00 0.00 174.62 173.48 1i1j s ILE 40 N 1.32 0.44 0.15 1.82 1.01 -0.41 -4.97 121.20 120.55 1i1j s ILE 40 Ca 0.27 -0.74 0.09 0.00 0.00 0.00 0.00 60.65 60.27 1i1j s ILE 40 Cb -0.16 -0.47 -0.04 0.00 0.01 0.00 0.00 42.46 41.81 1i1j s ILE 40 CO 0.11 -0.22 -0.20 -1.00 0.00 0.00 0.00 174.94 173.63 1i1j s HIS 41 N -0.92 1.92 0.21 3.97 3.76 -1.26 -0.72 115.29 122.25 1i1j s HIS 41 Ca -0.06 -0.43 -0.31 0.00 -0.15 0.00 0.00 55.06 54.11 1i1j s HIS 41 Cb -0.07 -0.99 -0.15 0.00 1.11 0.00 0.00 32.58 32.48 1i1j s HIS 41 CO 0.00 0.32 1.04 0.54 -0.85 0.00 0.00 174.74 175.79 1i1j n ARG 42 N 0.56 1.09 0.00 1.40 1.74 -1.26 -2.34 116.66 117.86 1i1j n ARG 42 Ca -0.15 0.39 0.00 0.00 -0.77 0.00 0.00 57.85 57.31 1i1j n ARG 42 Cb 0.56 -1.79 0.00 0.00 -1.02 0.00 0.00 32.46 30.21 1i1j n ARG 42 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1i1j n GLY 43 N 1.72 2.38 3.76 -0.13 0.00 0.07 -4.97 105.19 108.03 1i1j n GLY 43 Ca 0.13 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.81 1i1j n GLY 43 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1i1j s GLN 44 N -0.39 2.92 -0.19 1.61 -0.21 -0.99 -4.63 119.66 117.78 1i1j s GLN 44 Ca 0.00 1.57 -0.09 0.00 0.02 0.00 0.00 55.36 56.85 1i1j s GLN 44 Cb 0.00 -1.95 -0.05 0.00 1.00 0.00 0.00 33.01 32.01 1i1j s GLN 44 CO 0.00 -1.19 0.13 0.08 -2.12 0.00 0.00 175.29 172.19 1i1j s VAL 45 N -2.01 5.38 -0.05 1.09 1.01 -1.26 -0.75 120.40 123.82 1i1j s VAL 45 Ca 0.71 0.18 0.06 0.00 0.00 0.00 0.00 61.98 62.93 1i1j s VAL 45 Cb -0.24 -3.44 -0.01 0.00 0.00 0.00 0.00 36.38 32.69 1i1j s VAL 45 CO 0.36 0.47 -0.25 -0.69 0.00 0.00 0.00 175.10 174.99 1i1j s VAL 46 N 0.16 2.09 -0.25 2.92 1.01 0.02 -0.63 120.40 125.71 1i1j s VAL 46 Ca 0.09 -1.07 -0.10 0.00 0.00 0.00 0.00 61.98 60.90 1i1j s VAL 46 Cb -0.11 -1.74 -0.05 0.00 0.00 0.00 0.00 36.38 34.48 1i1j s VAL 46 CO -0.01 0.57 0.15 -0.31 0.00 0.00 0.00 175.10 175.50 1i1j s TYR 47 N -0.29 3.25 -0.23 5.22 1.51 -0.07 -0.43 117.35 126.32 1i1j s TYR 47 Ca 0.00 0.10 -0.18 0.00 -1.01 0.00 0.00 57.07 55.98 1i1j s TYR 47 Cb -0.13 -2.29 -0.03 0.00 -0.11 0.00 0.00 41.96 39.41 1i1j s TYR 47 CO 0.02 -0.05 0.49 0.08 -1.11 0.00 0.00 175.55 174.98 1i1j s VAL 48 N 1.30 5.11 -0.03 0.71 1.01 -0.01 -1.29 120.40 127.19 1i1j s VAL 48 Ca 0.07 0.87 0.12 0.00 0.00 0.00 0.00 61.98 63.04 1i1j s VAL 48 Cb -0.14 -3.81 -0.18 0.00 0.00 0.00 0.00 36.38 32.25 1i1j s VAL 48 CO 0.06 0.15 0.22 0.49 0.00 0.00 0.00 175.10 176.02 1i1j n PHE 49 N 5.04 0.00 -3.81 5.22 3.01 0.77 -0.01 117.46 127.69 1i1j n PHE 49 Ca -0.05 0.00 -0.11 0.00 1.01 0.00 0.00 57.45 58.30 1i1j n PHE 49 Cb 0.50 -0.32 -0.08 0.00 -0.01 0.00 0.00 39.48 39.57 1i1j n PHE 49 CO 0.00 0.00 0.00 -1.54 1.01 0.00 0.00 176.76 176.23 1i1j s SER 50 N -3.55 -0.04 -0.22 4.37 1.04 -0.85 -4.37 113.70 110.09 1i1j s SER 50 Ca -0.05 -0.29 0.00 0.00 0.48 0.00 0.00 55.95 56.10 1i1j s SER 50 Cb 0.07 0.32 0.06 0.00 0.10 0.00 0.00 66.02 66.56 1i1j s SER 50 CO 0.49 -0.58 -0.05 -0.54 0.98 0.00 0.00 173.24 173.53 1i1j s LYS 51 N -2.55 1.56 0.56 4.02 1.02 -0.18 -0.40 119.74 123.77 1i1j s LYS 51 Ca -0.05 -0.86 -0.20 0.00 0.02 0.00 0.00 55.97 54.88 1i1j s LYS 51 Cb -0.01 -2.45 -0.05 0.00 -0.52 0.00 0.00 37.83 34.81 1i1j s LYS 51 CO -0.04 -0.56 1.22 -0.51 -0.92 0.00 0.00 175.35 174.54 1i1j s LEU 52 N 1.47 3.75 0.44 3.17 1.43 -0.65 -0.53 118.68 127.77 1i1j s LEU 52 Ca -0.04 2.41 0.08 0.00 -1.03 0.00 0.00 54.13 55.55 1i1j s LEU 52 Cb -0.18 -4.50 -0.00 0.00 0.03 0.00 0.00 46.19 41.54 1i1j s LEU 52 CO -0.07 -1.46 0.44 -0.54 0.23 0.00 0.00 176.35 174.96 1i1j s LYS 53 N -3.17 2.53 5.72 1.70 1.02 -0.47 -3.91 119.74 123.16 1i1j s LYS 53 Ca 0.74 -1.55 0.00 0.00 0.02 0.00 0.00 55.97 55.18 1i1j s LYS 53 Cb -0.31 -2.43 0.00 0.00 -0.52 0.00 0.00 37.83 34.57 1i1j s LYS 53 CO 0.35 -0.31 0.00 0.41 -0.92 0.00 0.00 175.35 174.88 1i1j n GLY 54 N -1.67 3.60 0.12 -3.33 0.00 -1.26 -2.08 105.19 100.57 1i1j n GLY 54 Ca 0.05 0.11 0.11 0.00 0.00 0.00 0.00 46.02 46.29 1i1j n GLY 54 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1i1j n ARG 55 N 14.00 0.17 -0.32 1.61 1.74 -1.26 -1.96 116.66 130.64 1i1j n ARG 55 Ca 0.00 0.43 0.08 0.00 -0.77 0.00 0.00 57.85 57.60 1i1j n ARG 55 Cb 0.00 -1.85 0.24 0.00 -1.02 0.00 0.00 32.46 29.83 1i1j n ARG 55 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1i1j n GLY 56 N -0.16 2.77 0.09 -0.13 0.00 -0.88 -4.72 105.19 102.16 1i1j n GLY 56 Ca 0.02 -0.62 0.09 0.00 0.00 0.00 0.00 46.02 45.51 1i1j n GLY 56 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 1i1j n ARG 57 N 0.89 0.11 0.27 1.61 1.85 -0.83 -1.01 116.66 119.57 1i1j n ARG 57 Ca 0.18 0.44 0.18 0.00 -1.00 0.00 0.00 57.85 57.65 1i1j n ARG 57 Cb 0.58 -1.76 0.79 0.00 -1.05 0.00 0.00 32.46 31.03 1i1j n ARG 57 CO 0.00 0.00 0.00 -0.07 -0.01 0.00 0.00 177.63 177.55 1i1j h LEU 58 N 0.00 0.00 -9.12 2.89 3.38 -1.85 -3.45 115.31 107.17 1i1j h LEU 58 Ca 0.00 0.00 -0.68 0.00 0.09 0.00 0.00 57.88 57.29 1i1j h LEU 58 Cb 0.21 0.00 -0.19 0.00 0.09 0.00 0.00 40.66 40.77 1i1j h LEU 58 CO 0.00 0.00 -0.70 -0.36 0.09 0.00 0.00 178.44 177.47 1i1j s PHE 59 N -3.74 2.91 0.26 1.13 0.40 -0.18 -0.74 117.98 118.02 1i1j s PHE 59 Ca -0.00 -0.01 0.11 0.00 -0.60 0.00 0.00 56.93 56.43 1i1j s PHE 59 Cb 0.10 -1.68 -0.05 0.00 0.51 0.00 0.00 43.02 41.91 1i1j s PHE 59 CO 0.48 0.33 -0.12 -1.58 0.70 0.00 0.00 175.22 175.04 1i1j s TRP 60 N -0.86 2.49 0.01 0.36 0.51 -0.36 -1.63 118.94 119.46 1i1j s TRP 60 Ca 0.14 -0.28 0.07 0.00 -2.12 0.00 0.00 56.10 53.91 1i1j s TRP 60 Cb -0.11 -1.11 -0.03 0.00 -0.81 0.00 0.00 33.47 31.41 1i1j s TRP 60 CO 0.03 0.65 -0.22 0.20 -0.51 0.00 0.00 176.95 177.09 1i1j s GLY 61 N -3.45 1.43 0.00 0.98 0.00 0.46 -1.16 107.32 105.59 1i1j s GLY 61 Ca 0.29 -1.16 0.00 0.00 0.00 0.00 0.00 44.72 43.85 1i1j s GLY 61 CO 0.17 -1.01 0.00 0.61 0.00 0.00 0.00 173.10 172.87 1i1j n GLY 62 N 1.99 1.04 3.03 0.20 0.00 -0.36 -0.16 105.19 110.92 1i1j n GLY 62 Ca -0.16 -0.64 -0.08 0.00 0.00 0.00 0.00 46.02 45.14 1i1j n GLY 62 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1i1j s SER 63 N 1.75 0.35 -0.10 1.61 0.01 -0.41 -1.37 113.70 115.54 1i1j s SER 63 Ca 0.00 -0.71 -0.14 0.00 1.31 0.00 0.00 55.95 56.41 1i1j s SER 63 Cb 0.00 0.14 -0.05 0.00 0.21 0.00 0.00 66.02 66.32 1i1j s SER 63 CO 0.00 -0.43 0.34 -0.69 0.41 0.00 0.00 173.24 172.88 1i1j s VAL 64 N -2.50 5.22 0.42 3.43 1.01 -1.26 -0.89 120.40 125.83 1i1j s VAL 64 Ca -0.06 0.67 -0.25 0.00 0.00 0.00 0.00 61.98 62.33 1i1j s VAL 64 Cb -0.02 -3.66 -0.08 0.00 0.00 0.00 0.00 36.38 32.61 1i1j s VAL 64 CO -0.05 0.46 1.26 -1.58 0.00 0.00 0.00 175.10 175.19 1i1j s GLN 65 N -0.14 3.93 0.00 2.72 0.74 0.20 -1.43 119.66 125.67 1i1j s GLN 65 Ca 0.20 2.05 0.00 0.00 0.05 0.00 0.00 55.36 57.66 1i1j s GLN 65 Cb -0.14 -2.68 0.00 0.00 1.10 0.00 0.00 33.01 31.28 1i1j s GLN 65 CO 0.08 -0.49 0.00 0.41 -0.55 0.00 0.00 175.29 174.74 1i1j n GLY 66 N 0.65 -0.48 0.08 2.59 0.00 -0.41 -4.76 105.19 102.87 1i1j n GLY 66 Ca 0.04 -1.68 -0.07 0.00 0.00 0.00 0.00 46.02 44.31 1i1j n GLY 66 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1i1j n ASP 67 N -0.33 0.80 -4.91 1.61 8.00 -1.26 -4.90 116.55 115.57 1i1j n ASP 67 Ca 0.00 0.38 -0.31 0.00 0.71 0.00 0.00 54.79 55.56 1i1j n ASP 67 Cb 0.00 0.07 -0.04 0.00 -0.02 0.00 0.00 41.12 41.12 1i1j n ASP 67 CO 0.00 0.00 0.00 -0.31 -0.39 0.00 0.00 177.20 176.50 1i1j s TYR 68 N -2.65 3.49 0.11 1.24 1.51 -1.26 -5.02 117.35 114.77 1i1j s TYR 68 Ca -0.05 0.44 -0.35 0.00 -1.01 0.00 0.00 57.07 56.11 1i1j s TYR 68 Cb 0.08 -1.91 -0.15 0.00 -0.11 0.00 0.00 41.96 39.87 1i1j s TYR 68 CO 0.82 0.49 1.54 0.98 -1.11 0.00 0.00 175.55 178.28 1i1j n TYR 69 N 0.17 2.07 -0.03 2.71 9.36 -1.26 -1.69 117.16 128.49 1i1j n TYR 69 Ca -0.03 0.35 0.00 0.00 3.32 0.00 0.00 57.90 61.54 1i1j n TYR 69 Cb 0.51 -2.49 0.00 0.00 -0.63 0.00 0.00 39.34 36.73 1i1j n TYR 69 CO 0.00 0.00 0.00 0.41 0.22 0.00 0.00 176.86 177.49 1i1j n GLY 70 N 3.27 1.19 3.73 2.98 0.00 -1.26 -5.04 105.19 110.06 1i1j n GLY 70 Ca 0.18 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.80 1i1j n GLY 70 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1i1j s ASP 71 N -2.83 7.05 -0.07 1.61 2.15 -0.68 -5.04 116.67 118.86 1i1j s ASP 71 Ca 0.00 1.26 0.01 0.00 0.43 0.00 0.00 52.55 54.25 1i1j s ASP 71 Cb 0.00 -2.42 0.02 0.00 -0.30 0.00 0.00 42.92 40.21 1i1j s ASP 71 CO 0.00 -0.07 -0.09 -0.22 -0.17 0.00 0.00 175.17 174.63 1i1j s LEU 72 N 0.50 1.44 0.51 -1.34 2.96 -1.26 -1.29 118.68 120.19 1i1j s LEU 72 Ca 0.37 -0.24 -0.22 0.00 -0.22 0.00 0.00 54.13 53.82 1i1j s LEU 72 Cb -0.19 -0.70 -0.07 0.00 0.50 0.00 0.00 46.19 45.73 1i1j s LEU 72 CO 0.19 -0.03 1.15 0.00 -1.32 0.00 0.00 176.35 176.35 1i1j n ALA 73 N 4.12 0.81 0.12 5.97 0.00 -0.52 -4.87 120.51 126.14 1i1j n ALA 73 Ca -0.21 0.14 -0.02 0.00 0.00 0.00 0.00 53.44 53.34 1i1j n ALA 73 Cb 0.51 -2.21 0.17 0.00 0.00 0.00 0.00 19.45 17.92 1i1j n ALA 73 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1i1j h ALA 74 N 1.29 0.97 -2.76 0.00 0.00 -2.00 -3.43 119.26 113.34 1i1j h ALA 74 Ca -0.48 -0.54 -0.53 0.00 0.00 0.00 0.00 54.91 53.36 1i1j h ALA 74 Cb 1.33 -0.09 0.06 0.00 0.00 0.00 0.00 17.79 19.08 1i1j h ALA 74 CO 0.56 0.73 0.74 0.50 0.00 0.00 0.00 179.25 181.78 1i1j s ARG 75 N -3.71 4.29 -0.10 0.00 3.52 -1.26 -5.04 118.95 116.65 1i1j s ARG 75 Ca -0.02 2.27 -0.04 0.00 -0.13 0.00 0.00 55.73 57.81 1i1j s ARG 75 Cb 0.13 -3.11 -0.04 0.00 -1.56 0.00 0.00 34.95 30.37 1i1j s ARG 75 CO 0.77 -0.38 0.04 -0.51 -0.81 0.00 0.00 175.30 174.41 1i1j s LEU 76 N -0.52 3.82 0.25 -0.88 1.43 -1.26 -4.44 118.68 117.09 1i1j s LEU 76 Ca 0.58 0.23 -0.17 0.00 -1.03 0.00 0.00 54.13 53.74 1i1j s LEU 76 Cb -0.41 -1.90 0.01 0.00 0.03 0.00 0.00 46.19 43.92 1i1j s LEU 76 CO 0.44 0.37 0.59 -0.83 0.23 0.00 0.00 176.35 177.16 1i1j s GLY 77 N -0.83 0.16 0.22 -3.19 0.00 -0.47 -4.95 107.32 98.27 1i1j s GLY 77 Ca 0.13 -0.52 0.00 0.00 0.00 0.00 0.00 44.72 44.33 1i1j s GLY 77 CO 0.03 -0.33 0.40 -0.19 0.00 0.00 0.00 173.10 173.01 1i1j s TYR 78 N -3.95 3.48 0.15 1.90 2.02 -0.69 -1.22 117.35 119.04 1i1j s TYR 78 Ca 0.15 0.28 -0.20 0.00 -0.37 0.00 0.00 57.07 56.94 1i1j s TYR 78 Cb -0.03 -1.81 0.05 0.00 -0.40 0.00 0.00 41.96 39.77 1i1j s TYR 78 CO 0.06 0.36 0.51 -0.59 -1.57 0.00 0.00 175.55 174.32 1i1j s PHE 79 N -1.94 -0.38 0.11 2.71 -0.71 -0.31 -0.48 117.98 116.98 1i1j s PHE 79 Ca 0.38 0.12 -0.31 0.00 -1.04 0.00 0.00 56.93 56.08 1i1j s PHE 79 Cb -0.11 0.42 -0.08 0.00 -1.21 0.00 0.00 43.02 42.05 1i1j s PHE 79 CO 0.30 -0.79 1.43 -2.14 -1.34 0.00 0.00 175.22 172.68 1i1j s PRO 80 N -3.78 4.30 0.54 1.99 0.02 -1.26 -1.22 135.00 135.58 1i1j s PRO 80 Ca 0.02 2.12 0.21 0.00 0.02 0.00 0.00 61.00 63.38 1i1j s PRO 80 Cb 0.00 -3.27 1.39 0.00 0.02 0.00 0.00 34.50 32.65 1i1j s PRO 80 CO -0.12 -0.48 2.10 0.66 -0.33 0.00 0.00 177.00 178.83 1i1j h SER 81 N 6.92 0.00 0.36 2.53 4.64 -1.27 -1.98 113.55 124.75 1i1j h SER 81 Ca -0.42 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 60.89 1i1j h SER 81 Cb 1.21 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.29 1i1j h SER 81 CO 0.88 0.00 -0.04 0.28 -0.87 0.00 0.00 176.83 177.08 1i1j h SER 82 N 0.00 0.00 0.67 4.97 0.02 -1.90 -2.43 113.55 114.88 1i1j h SER 82 Ca 0.09 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.04 1i1j h SER 82 Cb 0.38 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.92 1i1j h SER 82 CO -0.00 0.04 0.00 2.30 -1.14 0.00 0.00 176.83 178.03 1i1j n ILE 83 N -3.34 0.19 -4.46 3.27 -5.35 -0.75 -4.87 119.36 104.05 1i1j n ILE 83 Ca -0.02 0.05 -0.24 0.00 -0.27 0.00 0.00 62.75 62.27 1i1j n ILE 83 Cb 0.18 -0.61 -0.10 0.00 -1.74 0.00 0.00 39.64 37.37 1i1j n ILE 83 CO 0.00 0.00 0.00 0.68 -1.76 0.00 0.00 176.55 175.47 1i1j s VAL 84 N -2.76 2.46 -0.25 7.28 -7.23 -0.92 0.88 120.40 119.86 1i1j s VAL 84 Ca 0.19 -2.37 -0.05 0.00 -1.81 0.00 0.00 61.98 57.94 1i1j s VAL 84 Cb 0.17 -2.28 0.00 0.00 0.56 0.00 0.00 36.38 34.83 1i1j s VAL 84 CO 0.43 -0.37 0.01 -0.60 -0.31 0.00 0.00 175.10 174.26 1i1j s ARG 85 N -3.43 3.23 0.02 4.82 3.52 -0.15 -4.87 118.95 122.09 1i1j s ARG 85 Ca 0.29 -0.74 -0.30 0.00 -0.13 0.00 0.00 55.73 54.85 1i1j s ARG 85 Cb -0.05 -3.16 -0.06 0.00 -1.56 0.00 0.00 34.95 30.11 1i1j s ARG 85 CO 0.14 -0.31 1.41 -1.21 -0.81 0.00 0.00 175.30 174.52 1i1j s GLU 86 N 1.48 4.29 -0.02 5.12 2.02 -1.26 -0.96 118.70 129.37 1i1j s GLU 86 Ca 0.04 2.00 0.09 0.00 0.02 0.00 0.00 54.97 57.11 1i1j s GLU 86 Cb -0.16 -3.52 -0.14 0.00 0.10 0.00 0.00 34.13 30.42 1i1j s GLU 86 CO -0.01 -0.55 0.18 -0.25 0.02 0.00 0.00 175.26 174.65 1i1j n ASP 87 N 5.12 2.94 -3.71 -0.19 8.00 0.23 -4.96 116.55 123.98 1i1j n ASP 87 Ca 0.13 0.00 -0.13 0.00 0.71 0.00 0.00 54.79 55.50 1i1j n ASP 87 Cb 0.43 1.35 -0.13 0.00 -0.02 0.00 0.00 41.12 42.75 1i1j n ASP 87 CO 0.00 0.00 0.00 -1.58 -0.39 0.00 0.00 177.20 175.23 1i1j s GLN 88 N -2.59 0.19 -0.31 -1.24 2.00 -0.99 -5.00 119.66 111.72 1i1j s GLN 88 Ca -0.03 0.60 -0.22 0.00 -2.00 0.00 0.00 55.36 53.71 1i1j s GLN 88 Cb 0.05 -0.10 -0.00 0.00 0.80 0.00 0.00 33.01 33.76 1i1j s GLN 88 CO 0.37 -0.20 0.72 0.99 -0.50 0.00 0.00 175.29 176.67 1i1j s THR 89 N 1.61 4.85 -0.16 -0.34 2.01 -1.26 -1.52 115.64 120.84 1i1j s THR 89 Ca -0.06 1.02 -0.11 0.00 0.31 0.00 0.00 61.69 62.86 1i1j s THR 89 Cb -0.11 -4.08 -0.23 0.00 0.01 0.00 0.00 72.50 68.09 1i1j s THR 89 CO -0.09 -0.21 0.26 0.18 -0.69 0.00 0.00 174.62 174.07 1i1j n LEU 90 N 6.07 2.42 -3.76 4.42 4.77 0.62 -4.97 117.00 126.56 1i1j n LEU 90 Ca 0.02 0.25 -0.13 0.00 -0.03 0.00 0.00 56.01 56.12 1i1j n LEU 90 Cb 0.48 -1.05 -0.10 0.00 -2.33 0.00 0.00 43.42 40.42 1i1j n LEU 90 CO 0.48 0.69 0.01 -0.54 -1.33 0.00 0.00 177.39 176.70 1i1j s LYS 91 N -2.50 0.50 0.29 3.23 1.02 -0.96 -5.02 119.74 116.31 1i1j s LYS 91 Ca -0.26 0.20 -0.30 0.00 0.02 0.00 0.00 55.97 55.63 1i1j s LYS 91 Cb 0.07 0.23 -0.13 0.00 -0.52 0.00 0.00 37.83 37.49 1i1j s LYS 91 CO 0.70 -0.10 1.41 -0.35 -0.92 0.00 0.00 175.35 176.08 1i1j n PRO 92 N 2.24 2.22 -2.74 -1.68 -0.04 -1.26 -4.62 135.00 129.11 1i1j n PRO 92 Ca -0.16 0.79 -0.43 0.00 -0.04 0.00 0.00 63.50 63.65 1i1j n PRO 92 Cb 0.57 -2.44 0.01 0.00 -0.04 0.00 0.00 33.50 31.59 1i1j n PRO 92 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1i1j n GLY 93 N 1.62 4.82 0.17 0.55 0.00 -1.26 -4.38 105.19 106.71 1i1j n GLY 93 Ca 0.08 -2.38 0.05 0.00 0.00 0.00 0.00 46.02 43.77 1i1j n GLY 93 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1i1j n LYS 94 N 2.77 2.52 -2.36 1.61 5.02 -1.03 -4.44 118.16 122.24 1i1j n LYS 94 Ca 0.32 -0.46 -0.43 0.00 -2.02 0.00 0.00 58.31 55.73 1i1j n LYS 94 Cb 0.35 -1.05 -0.02 0.00 -0.02 0.00 0.00 35.03 34.30 1i1j n LYS 94 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1i1j s VAL 95 N -1.48 3.96 -0.57 -0.18 1.01 -0.32 -4.88 120.40 117.95 1i1j s VAL 95 Ca 0.07 1.02 -0.21 0.00 0.00 0.00 0.00 61.98 62.86 1i1j s VAL 95 Cb 0.08 -4.17 0.06 0.00 0.00 0.00 0.00 36.38 32.35 1i1j s VAL 95 CO 0.28 -0.65 0.81 -0.62 0.00 0.00 0.00 175.10 174.92 1i1j s ASP 96 N 3.60 6.23 -0.06 3.32 -1.08 -1.26 -0.99 116.67 126.43 1i1j s ASP 96 Ca 0.60 -0.87 0.03 0.00 -0.52 0.00 0.00 52.55 51.79 1i1j s ASP 96 Cb -0.15 -2.36 -0.03 0.00 -1.46 0.00 0.00 42.92 38.92 1i1j s ASP 96 CO 0.30 -1.16 -0.12 -0.69 0.52 0.00 0.00 175.17 174.01 1i1j s VAL 97 N 3.36 3.23 0.33 1.11 1.01 -0.57 -4.98 120.40 123.89 1i1j s VAL 97 Ca 0.20 -0.65 -0.28 0.00 0.00 0.00 0.00 61.98 61.25 1i1j s VAL 97 Cb -0.18 -2.29 -0.09 0.00 0.00 0.00 0.00 36.38 33.82 1i1j s VAL 97 CO 0.12 0.59 1.16 -0.75 0.00 0.00 0.00 175.10 176.22 1i1j s LYS 98 N -0.65 4.38 0.31 2.72 2.20 -1.26 -0.63 119.74 126.81 1i1j s LYS 98 Ca 0.10 1.89 -0.28 0.00 -0.36 0.00 0.00 55.97 57.32 1i1j s LYS 98 Cb -0.11 -2.97 -0.09 0.00 -1.51 0.00 0.00 37.83 33.14 1i1j s LYS 98 CO 0.01 -0.05 1.10 0.95 -0.36 0.00 0.00 175.35 176.99 1i1j s THR 99 N -1.26 3.50 0.00 3.43 -4.23 -0.39 -4.78 115.64 111.90 1i1j s THR 99 Ca 0.50 1.42 0.00 0.00 -1.18 0.00 0.00 61.69 62.43 1i1j s THR 99 Cb -0.33 -3.87 0.00 0.00 1.34 0.00 0.00 72.50 69.64 1i1j s THR 99 CO 0.42 0.27 0.00 -0.90 -0.54 0.00 0.00 174.62 173.87 1i1j n ASP 100 N 0.87 0.22 -0.01 3.99 5.68 -1.26 -4.91 116.55 121.13 1i1j n ASP 100 Ca 0.00 -0.96 -0.10 0.00 -0.50 0.00 0.00 54.79 53.23 1i1j n ASP 100 Cb 0.46 0.00 0.05 0.00 -1.14 0.00 0.00 41.12 40.49 1i1j n ASP 100 CO 0.00 0.00 0.00 0.50 -1.33 0.00 0.00 177.20 176.37 1i1j h LYS 101 N 0.00 0.59 -0.21 0.11 3.11 -2.02 -3.26 116.57 114.89 1i1j h LYS 101 Ca 0.00 -0.37 -0.10 0.00 -2.81 0.00 0.00 60.65 57.37 1i1j h LYS 101 Cb 0.00 0.04 -0.01 0.00 -1.00 0.00 0.00 32.23 31.26 1i1j h LYS 101 CO 0.00 0.98 -0.31 2.35 -2.81 0.00 0.00 179.45 179.66 1i1j h TRP 102 N 0.46 0.48 -0.92 1.91 2.91 -1.96 -3.30 115.95 115.53 1i1j h TRP 102 Ca 0.01 -0.11 0.27 0.00 1.13 0.00 0.00 58.89 60.19 1i1j h TRP 102 Cb 1.08 -0.11 -0.15 0.00 -0.51 0.00 0.00 29.16 29.46 1i1j h TRP 102 CO 0.05 0.69 0.31 -0.44 -1.03 0.00 0.00 178.44 178.02 1i1j h ASP 103 N 0.37 0.10 -0.26 2.65 3.32 -1.96 -1.27 116.42 119.36 1i1j h ASP 103 Ca 0.05 0.21 0.00 0.00 0.02 0.00 0.00 57.03 57.30 1i1j h ASP 103 Cb 0.73 0.25 0.00 0.00 0.22 0.00 0.00 39.33 40.53 1i1j h ASP 103 CO 0.06 -0.18 0.00 0.49 -1.72 0.00 0.00 179.24 177.88 1i1j n PHE 104 N -5.21 0.65 -3.28 4.55 3.72 -1.24 -4.83 117.46 111.83 1i1j n PHE 104 Ca 0.25 -0.73 -0.46 0.00 -0.05 0.00 0.00 57.45 56.46 1i1j n PHE 104 Cb 0.79 -0.19 -0.04 0.00 -0.94 0.00 0.00 39.48 39.11 1i1j n PHE 104 CO 0.00 0.00 0.00 1.52 -0.05 0.00 0.00 176.76 178.23 1i1j s TYR 105 N -2.08 3.40 0.00 1.38 1.13 -0.48 -4.86 117.35 115.84 1i1j s TYR 105 Ca 0.32 -1.51 0.00 0.00 -1.41 0.00 0.00 57.07 54.48 1i1j s TYR 105 Cb 0.24 -3.85 0.00 0.00 -1.10 0.00 0.00 41.96 37.25 1i1j s TYR 105 CO 0.10 -1.06 0.00 0.00 -2.51 0.00 0.00 175.55 172.08