#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1up9 n PRO 2 N 0.00 -1.06 -1.75 0.00 -0.04 -1.26 -4.90 135.00 125.99 1up9 n PRO 2 Ca 0.00 -0.26 -0.42 0.00 -0.04 0.00 0.00 63.50 62.78 1up9 n PRO 2 Cb 0.00 -2.16 -0.02 0.00 -0.04 0.00 0.00 33.50 31.28 1up9 n PRO 2 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1up9 s ALA 3 N -2.49 3.79 0.29 0.55 0.00 -1.26 -4.94 121.76 117.70 1up9 s ALA 3 Ca 0.64 1.59 -0.29 0.00 0.00 0.00 0.00 51.96 53.90 1up9 s ALA 3 Cb -0.22 -3.66 -0.10 0.00 0.00 0.00 0.00 23.12 19.13 1up9 s ALA 3 CO 0.62 -0.99 1.34 0.54 0.00 0.00 0.00 175.76 177.28 1up9 s VAL 4 N 0.24 2.78 0.29 0.00 0.11 -1.26 -4.94 120.40 117.62 1up9 s VAL 4 Ca 0.66 0.73 -0.30 0.00 -2.93 0.00 0.00 61.98 60.14 1up9 s VAL 4 Cb -0.49 -3.46 -0.12 0.00 -1.53 0.00 0.00 36.38 30.78 1up9 s VAL 4 CO 0.45 0.15 1.51 -2.65 -3.33 0.00 0.00 175.10 171.23 1up9 n PRO 5 N 1.49 2.48 -0.41 1.54 -0.02 -1.26 -4.90 135.00 133.93 1up9 n PRO 5 Ca 0.03 0.88 0.09 0.00 -2.02 0.00 0.00 63.50 62.48 1up9 n PRO 5 Cb 0.42 -2.61 0.29 0.00 -0.02 0.00 0.00 33.50 31.57 1up9 n PRO 5 CO 0.00 0.00 0.00 -0.40 1.98 0.00 0.00 175.50 177.08 1up9 n ASP 6 N 1.89 3.95 -4.13 2.55 5.68 -1.26 -4.63 116.55 120.60 1up9 n ASP 6 Ca 0.08 -2.22 -0.10 0.00 -0.50 0.00 0.00 54.79 52.05 1up9 n ASP 6 Cb 0.35 -0.46 -0.10 0.00 -1.14 0.00 0.00 41.12 39.78 1up9 n ASP 6 CO 0.00 0.00 0.00 -0.54 -1.33 0.00 0.00 177.20 175.33 1up9 s LYS 7 N -1.41 0.73 0.37 0.11 1.02 -1.26 -5.03 119.74 114.27 1up9 s LYS 7 Ca 0.42 -1.19 -0.27 0.00 0.02 0.00 0.00 55.97 54.95 1up9 s LYS 7 Cb 0.25 -0.15 -0.11 0.00 -0.52 0.00 0.00 37.83 37.30 1up9 s LYS 7 CO 0.24 -0.02 1.20 -2.30 -0.92 0.00 0.00 175.35 173.55 1up9 n PRO 8 N 0.29 1.84 -4.35 -1.68 -0.02 -1.26 -4.68 135.00 125.14 1up9 n PRO 8 Ca -0.15 0.65 -0.27 0.00 -2.02 0.00 0.00 63.50 61.71 1up9 n PRO 8 Cb 0.60 -2.24 -0.11 0.00 -0.02 0.00 0.00 33.50 31.73 1up9 n PRO 8 CO 0.00 0.00 0.00 0.14 1.98 0.00 0.00 175.50 177.62 1up9 s VAL 9 N -1.15 2.74 0.23 -1.45 -7.23 -0.42 -4.86 120.40 108.27 1up9 s VAL 9 Ca 0.59 -1.78 -0.30 0.00 -1.81 0.00 0.00 61.98 58.68 1up9 s VAL 9 Cb -0.56 -2.31 -0.09 0.00 0.56 0.00 0.00 36.38 33.97 1up9 s VAL 9 CO 0.60 -0.06 1.16 -1.61 -0.31 0.00 0.00 175.10 174.88 1up9 s GLU 10 N -2.58 4.55 -0.36 4.82 2.02 -1.26 -0.20 118.70 125.69 1up9 s GLU 10 Ca 0.21 1.86 -0.01 0.00 0.02 0.00 0.00 54.97 57.05 1up9 s GLU 10 Cb -0.09 -3.21 0.09 0.00 0.10 0.00 0.00 34.13 31.02 1up9 s GLU 10 CO 0.12 0.04 0.11 0.08 0.02 0.00 0.00 175.26 175.62 1up9 s VAL 11 N -0.59 2.93 -0.28 2.63 1.01 0.93 -4.90 120.40 122.12 1up9 s VAL 11 Ca 0.49 -1.95 -0.25 0.00 0.00 0.00 0.00 61.98 60.27 1up9 s VAL 11 Cb -0.33 -2.95 0.00 0.00 0.00 0.00 0.00 36.38 33.10 1up9 s VAL 11 CO 0.39 -0.50 0.85 -0.54 0.00 0.00 0.00 175.10 175.30 1up9 s LYS 12 N 1.11 4.06 0.07 2.72 1.02 -1.26 -1.44 119.74 126.02 1up9 s LYS 12 Ca 0.05 0.81 -0.00 0.00 0.02 0.00 0.00 55.97 56.84 1up9 s LYS 12 Cb -0.21 -3.70 0.02 0.00 -0.52 0.00 0.00 37.83 33.42 1up9 s LYS 12 CO -0.04 -0.66 0.10 0.41 -0.92 0.00 0.00 175.35 174.24 1up9 n GLY 13 N 3.97 0.27 0.19 -3.33 0.00 0.74 -4.98 105.19 102.04 1up9 n GLY 13 Ca 0.06 -1.89 -0.03 0.00 0.00 0.00 0.00 46.02 44.16 1up9 n GLY 13 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1up9 h SER 14 N -0.08 0.26 0.00 1.61 4.64 -1.97 -3.40 113.55 114.61 1up9 h SER 14 Ca -0.03 -0.12 -0.01 0.00 -0.47 0.00 0.00 61.79 61.15 1up9 h SER 14 Cb 0.11 -0.07 -0.00 0.00 -0.31 0.00 0.00 62.40 62.13 1up9 h SER 14 CO 0.03 0.71 -0.97 0.00 -0.87 0.00 0.00 176.83 175.73 1up9 n GLN 15 N -3.97 0.01 -3.71 4.77 6.02 -1.26 -5.08 117.38 114.16 1up9 n GLN 15 Ca -0.02 0.00 -0.30 0.00 -0.01 0.00 0.00 57.00 56.67 1up9 n GLN 15 Cb 0.53 -0.52 -0.04 0.00 1.02 0.00 0.00 30.24 31.23 1up9 n GLN 15 CO 0.00 0.00 0.00 0.15 -1.01 0.00 0.00 177.06 176.20 1up9 s LYS 16 N -2.01 3.57 -0.07 -1.09 1.02 -1.26 -5.11 119.74 114.79 1up9 s LYS 16 Ca -0.01 -0.20 0.05 0.00 0.02 0.00 0.00 55.97 55.83 1up9 s LYS 16 Cb 0.00 -2.87 -0.01 0.00 -0.52 0.00 0.00 37.83 34.43 1up9 s LYS 16 CO 0.01 0.47 -0.24 0.99 -0.92 0.00 0.00 175.35 175.66 1up9 s THR 17 N -1.69 1.98 -0.07 2.17 2.01 -1.26 -0.18 115.64 118.60 1up9 s THR 17 Ca 0.40 -1.01 0.03 0.00 0.31 0.00 0.00 61.69 61.42 1up9 s THR 17 Cb -0.12 -1.69 -0.02 0.00 0.01 0.00 0.00 72.50 70.68 1up9 s THR 17 CO 0.26 0.55 -0.16 -0.69 -0.69 0.00 0.00 174.62 173.89 1up9 s VAL 18 N 0.03 2.83 0.01 3.82 1.01 -0.52 -4.93 120.40 122.66 1up9 s VAL 18 Ca -0.09 -0.79 -0.23 0.00 0.00 0.00 0.00 61.98 60.87 1up9 s VAL 18 Cb -0.15 -2.11 -0.05 0.00 0.00 0.00 0.00 36.38 34.07 1up9 s VAL 18 CO 0.05 0.57 0.69 -0.04 0.00 0.00 0.00 175.10 176.38 1up9 s MET 19 N -0.38 4.42 -0.23 2.72 -1.94 -1.26 -0.05 119.30 122.57 1up9 s MET 19 Ca 0.04 0.92 -0.05 0.00 -1.71 0.00 0.00 55.69 54.89 1up9 s MET 19 Cb -0.12 -3.36 -0.01 0.00 2.01 0.00 0.00 34.83 33.34 1up9 s MET 19 CO 0.02 0.29 0.00 0.12 -0.01 0.00 0.00 175.02 175.44 1up9 s PHE 20 N -0.02 3.01 -0.25 -0.03 5.36 0.72 -4.89 117.98 121.88 1up9 s PHE 20 Ca 0.36 -0.77 -0.16 0.00 -0.96 0.00 0.00 56.93 55.40 1up9 s PHE 20 Cb -0.19 -2.16 -0.04 0.00 -0.34 0.00 0.00 43.02 40.29 1up9 s PHE 20 CO 0.20 -0.49 0.40 -1.25 -1.46 0.00 0.00 175.22 172.63 1up9 s PRO 21 N 1.53 4.06 0.32 10.12 0.04 -1.26 -1.29 135.00 148.51 1up9 s PRO 21 Ca 0.06 0.13 0.13 0.00 0.04 0.00 0.00 61.00 61.36 1up9 s PRO 21 Cb -0.15 -3.63 0.52 0.00 0.04 0.00 0.00 34.50 31.29 1up9 s PRO 21 CO -0.01 -0.23 1.70 0.45 0.04 0.00 0.00 177.00 178.94 1up9 h HIS 22 N 7.95 0.00 -0.41 0.56 3.86 -1.83 -3.37 115.15 121.91 1up9 h HIS 22 Ca -0.32 0.00 0.01 0.00 -1.16 0.00 0.00 60.37 58.90 1up9 h HIS 22 Cb 1.16 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 29.60 1up9 h HIS 22 CO 0.74 0.51 0.26 0.00 0.86 0.00 0.00 177.93 180.29 1up9 h ALA 23 N 1.49 0.52 0.00 2.45 0.00 -1.93 0.86 119.26 122.65 1up9 h ALA 23 Ca -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1up9 h ALA 23 Cb 0.94 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.59 1up9 h ALA 23 CO 0.07 -0.06 0.00 -0.35 0.00 0.00 0.00 179.25 178.91 1up9 n PRO 24 N -4.83 0.12 -0.68 0.00 -0.04 -1.26 -2.00 135.00 126.31 1up9 n PRO 24 Ca 0.01 0.20 0.08 0.00 -0.04 0.00 0.00 63.50 63.75 1up9 n PRO 24 Cb 0.05 -1.50 0.35 0.00 -0.04 0.00 0.00 33.50 32.36 1up9 n PRO 24 CO 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 175.50 176.18 1up9 n HIS 25 N -1.37 1.58 0.29 0.54 8.25 0.28 -4.63 115.22 120.16 1up9 n HIS 25 Ca 0.05 -0.71 0.15 0.00 -0.26 0.00 0.00 57.72 56.96 1up9 n HIS 25 Cb 0.13 -0.36 0.89 0.00 1.12 0.00 0.00 29.99 31.77 1up9 n HIS 25 CO 0.00 0.00 0.00 0.93 0.64 0.00 0.00 176.34 177.91 1up9 h GLU 26 N 3.50 0.00 -0.77 -0.41 5.08 -1.29 -0.91 114.58 119.78 1up9 h GLU 26 Ca 0.00 0.00 -0.46 0.00 -1.00 0.00 0.00 59.36 57.90 1up9 h GLU 26 Cb 1.64 0.00 -0.26 0.00 0.50 0.00 0.00 28.75 30.63 1up9 h GLU 26 CO 0.33 0.04 0.30 1.63 -1.00 0.00 0.00 179.01 180.31 1up9 n LYS 27 N -3.66 2.40 -4.84 2.33 4.76 -1.26 -4.85 118.16 113.04 1up9 n LYS 27 Ca -0.03 -3.28 -0.33 0.00 -2.87 0.00 0.00 58.31 51.80 1up9 n LYS 27 Cb 0.14 -2.11 -0.15 0.00 -1.84 0.00 0.00 35.03 31.07 1up9 n LYS 27 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 1up9 s VAL 28 N -3.84 2.85 0.35 -0.18 1.01 -0.35 -5.11 120.40 115.13 1up9 s VAL 28 Ca 0.55 -0.73 -0.28 0.00 0.00 0.00 0.00 61.98 61.51 1up9 s VAL 28 Cb 0.46 -2.18 -0.12 0.00 0.00 0.00 0.00 36.38 34.54 1up9 s VAL 28 CO 0.03 0.53 1.38 -0.62 0.00 0.00 0.00 175.10 176.43 1up9 n GLU 29 N 3.56 2.37 -0.33 2.72 1.02 -1.26 -4.87 120.64 123.85 1up9 n GLU 29 Ca -0.18 0.83 0.08 0.00 -0.02 0.00 0.00 57.16 57.87 1up9 n GLU 29 Cb 0.53 -2.48 0.28 0.00 -0.02 0.00 0.00 31.44 29.75 1up9 n GLU 29 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1up9 h VAL 31 N 0.91 0.00 -0.98 0.00 3.04 -1.90 0.15 116.25 117.47 1up9 h VAL 31 Ca 0.48 -0.27 0.04 0.00 -1.01 0.00 0.00 66.70 65.94 1up9 h VAL 31 Cb 0.54 1.04 -0.06 0.00 -2.01 0.00 0.00 31.29 30.81 1up9 h VAL 31 CO -0.24 0.00 0.64 0.74 -1.01 0.00 0.00 177.57 177.70 1up9 h THR 32 N 0.00 1.15 0.00 3.17 2.02 -1.52 -3.17 112.91 114.57 1up9 h THR 32 Ca 0.00 -0.42 -0.21 0.00 0.77 0.00 0.00 66.41 66.55 1up9 h THR 32 Cb 0.38 -0.18 -0.03 0.00 -1.74 0.00 0.00 68.15 66.58 1up9 h THR 32 CO 0.00 0.22 -1.57 0.00 0.37 0.00 0.00 175.52 174.55 1up9 n HIS 34 N -4.40 3.54 -1.53 0.00 8.25 0.45 -4.96 115.22 116.57 1up9 n HIS 34 Ca -0.31 -2.94 -0.31 0.00 -0.26 0.00 0.00 57.72 53.89 1up9 n HIS 34 Cb 0.65 -2.45 0.06 0.00 1.12 0.00 0.00 29.99 29.37 1up9 n HIS 34 CO 0.00 0.00 0.00 -3.38 0.64 0.00 0.00 176.34 173.60 1up9 s HIS 35 N 2.76 2.88 0.60 4.41 -3.43 -1.20 -4.24 115.29 117.07 1up9 s HIS 35 Ca 0.46 1.49 -0.20 0.00 -0.80 0.00 0.00 55.06 56.01 1up9 s HIS 35 Cb 0.12 -2.97 -0.03 0.00 -1.43 0.00 0.00 32.58 28.27 1up9 s HIS 35 CO -0.06 -1.44 1.29 -0.51 -2.00 0.00 0.00 174.74 172.02 1up9 s LEU 36 N -5.50 3.70 -0.06 5.38 1.43 -1.26 -4.28 118.68 118.09 1up9 s LEU 36 Ca 0.60 2.62 0.01 0.00 -1.03 0.00 0.00 54.13 56.33 1up9 s LEU 36 Cb -0.16 -4.49 0.02 0.00 0.03 0.00 0.00 46.19 41.59 1up9 s LEU 36 CO 0.52 -1.75 -0.07 -0.69 0.23 0.00 0.00 176.35 174.59 1up9 s VAL 37 N -1.41 0.75 -1.37 -1.59 1.01 -0.35 -4.73 120.40 112.72 1up9 s VAL 37 Ca 0.77 -0.24 -0.06 0.00 0.00 0.00 0.00 61.98 62.45 1up9 s VAL 37 Cb -0.37 -0.74 0.03 0.00 0.00 0.00 0.00 36.38 35.30 1up9 s VAL 37 CO 0.41 0.28 0.44 0.47 0.00 0.00 0.00 175.10 176.69 1up9 n ASP 38 N 4.04 -4.68 0.00 3.32 8.00 -1.26 -1.23 116.55 124.74 1up9 n ASP 38 Ca -0.23 -0.25 0.00 0.00 0.71 0.00 0.00 54.79 55.02 1up9 n ASP 38 Cb 0.51 -3.85 0.00 0.00 -0.02 0.00 0.00 41.12 37.76 1up9 n ASP 38 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1up9 n GLY 39 N -1.23 0.60 3.42 0.44 0.00 -1.26 -5.01 105.19 102.14 1up9 n GLY 39 Ca -0.08 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.65 1up9 n GLY 39 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1up9 s LYS 40 N -0.26 1.55 0.43 1.61 1.02 -0.37 -5.05 119.74 118.67 1up9 s LYS 40 Ca 0.00 -1.28 -0.26 0.00 0.02 0.00 0.00 55.97 54.45 1up9 s LYS 40 Cb 0.00 -1.97 -0.09 0.00 -0.52 0.00 0.00 37.83 35.24 1up9 s LYS 40 CO 0.00 0.46 1.44 -1.21 -0.92 0.00 0.00 175.35 175.12 1up9 s GLU 41 N -2.02 3.83 -0.17 1.68 2.02 -1.26 -1.21 118.70 121.57 1up9 s GLU 41 Ca 0.15 2.45 -0.17 0.00 0.02 0.00 0.00 54.97 57.41 1up9 s GLU 41 Cb -0.10 -2.76 0.05 0.00 0.10 0.00 0.00 34.13 31.42 1up9 s GLU 41 CO 0.07 -0.71 0.48 0.45 0.02 0.00 0.00 175.26 175.57 1up9 s SER 42 N -0.42 -0.50 -0.06 -0.19 0.15 -1.26 -4.85 113.70 106.58 1up9 s SER 42 Ca 0.58 0.93 0.09 0.00 0.70 0.00 0.00 55.95 58.25 1up9 s SER 42 Cb -0.44 0.95 0.13 0.00 -1.71 0.00 0.00 66.02 64.95 1up9 s SER 42 CO 0.58 -0.20 1.04 -1.22 1.20 0.00 0.00 173.24 174.64 1up9 n TYR 43 N 2.69 0.00 -1.06 3.44 4.02 -1.26 -4.48 117.16 120.51 1up9 n TYR 43 Ca -0.14 -0.67 -0.31 0.00 -0.01 0.00 0.00 57.90 56.77 1up9 n TYR 43 Cb 0.57 -0.09 0.12 0.00 -0.02 0.00 0.00 39.34 39.91 1up9 n TYR 43 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 1up9 s ALA 44 N -1.74 1.93 0.41 -0.72 0.00 -1.26 -4.93 121.76 115.45 1up9 s ALA 44 Ca 0.14 0.36 -0.27 0.00 0.00 0.00 0.00 51.96 52.20 1up9 s ALA 44 Cb 0.13 -3.33 -0.10 0.00 0.00 0.00 0.00 23.12 19.82 1up9 s ALA 44 CO 0.01 -2.16 1.47 0.15 0.00 0.00 0.00 175.76 175.24 1up9 s LYS 45 N -4.81 3.94 0.35 0.00 1.02 -1.26 -4.85 119.74 114.12 1up9 s LYS 45 Ca 0.63 2.53 0.06 0.00 0.02 0.00 0.00 55.97 59.20 1up9 s LYS 45 Cb -0.19 -2.85 0.72 0.00 -0.52 0.00 0.00 37.83 34.99 1up9 s LYS 45 CO 0.57 -0.65 1.93 0.00 -0.92 0.00 0.00 175.35 176.28 1up9 n GLY 47 N -1.43 1.59 3.55 0.00 0.00 -1.26 -0.79 105.19 106.85 1up9 n GLY 47 Ca 0.13 -0.49 -0.39 0.00 0.00 0.00 0.00 46.02 45.27 1up9 n GLY 47 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1up9 n SER 48 N 0.57 0.12 -4.69 1.61 7.64 -0.27 -4.23 113.62 114.37 1up9 n SER 48 Ca 0.15 0.84 -0.44 0.00 1.01 0.00 0.00 58.87 60.43 1up9 n SER 48 Cb 0.55 -1.28 -0.03 0.00 -1.01 0.00 0.00 64.21 62.44 1up9 n SER 48 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1up9 n SER 49 N 0.13 3.31 0.00 6.43 7.64 -1.26 -1.09 113.62 128.79 1up9 n SER 49 Ca 0.12 1.10 0.00 0.00 1.01 0.00 0.00 58.87 61.10 1up9 n SER 49 Cb 0.45 -1.48 0.00 0.00 -1.01 0.00 0.00 64.21 62.16 1up9 n SER 49 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1up9 n GLY 50 N 3.00 1.03 0.00 0.23 0.00 -1.26 -4.98 105.19 103.21 1up9 n GLY 50 Ca 0.14 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.16 1up9 n GLY 50 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1up9 n HIS 52 N 0.00 2.51 0.11 0.00 8.25 0.03 -4.70 115.22 121.43 1up9 n HIS 52 Ca 0.00 -2.60 0.08 0.00 -0.26 0.00 0.00 57.72 54.95 1up9 n HIS 52 Cb 0.00 -1.33 0.26 0.00 1.12 0.00 0.00 29.99 30.04 1up9 n HIS 52 CO 0.00 0.00 0.00 -0.40 0.64 0.00 0.00 176.34 176.58 1up9 n ASP 53 N 1.00 3.25 -4.39 0.41 5.75 -1.06 -3.78 116.55 117.73 1up9 n ASP 53 Ca 0.38 -2.11 -0.44 0.00 -0.01 0.00 0.00 54.79 52.60 1up9 n ASP 53 Cb 0.30 -0.42 -0.05 0.00 -1.03 0.00 0.00 41.12 39.92 1up9 n ASP 53 CO 0.00 0.00 0.00 -0.62 -0.11 0.00 0.00 177.20 176.47 1up9 s ASP 54 N -0.93 6.19 0.00 -1.12 -1.08 -0.46 -4.89 116.67 114.37 1up9 s ASP 54 Ca 0.38 -1.32 0.23 0.00 -0.52 0.00 0.00 52.55 51.32 1up9 s ASP 54 Cb 0.21 -2.29 0.89 0.00 -1.46 0.00 0.00 42.92 40.27 1up9 s ASP 54 CO 0.23 -1.02 1.63 0.18 0.52 0.00 0.00 175.17 176.71 1up9 n LEU 55 N 6.17 1.45 0.00 -1.34 4.77 -1.26 -2.14 117.00 124.66 1up9 n LEU 55 Ca -0.09 -0.58 0.00 0.00 -0.03 0.00 0.00 56.01 55.31 1up9 n LEU 55 Cb 0.43 -0.07 0.00 0.00 -2.33 0.00 0.00 43.42 41.45 1up9 n LEU 55 CO 0.56 0.29 -0.46 0.35 -1.33 0.00 0.00 177.39 176.81 1up9 n THR 56 N 0.17 0.00 -1.99 -5.08 -2.24 -1.26 -3.41 114.28 100.46 1up9 n THR 56 Ca 0.17 0.00 -0.34 0.00 -2.27 0.00 0.00 64.05 61.61 1up9 n THR 56 Cb 0.31 -0.91 0.02 0.00 -2.10 0.00 0.00 70.33 67.65 1up9 n THR 56 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1up9 s ALA 57 N -1.91 2.60 -0.76 6.98 0.00 -1.26 -4.94 121.76 122.47 1up9 s ALA 57 Ca 0.00 0.62 0.23 0.00 0.00 0.00 0.00 51.96 52.81 1up9 s ALA 57 Cb 0.00 -3.32 0.11 0.00 0.00 0.00 0.00 23.12 19.91 1up9 s ALA 57 CO 0.00 -1.00 1.09 1.63 0.00 0.00 0.00 175.76 177.48 1up9 n LYS 58 N -1.94 0.18 -4.21 0.00 4.76 -1.26 -4.42 118.16 111.27 1up9 n LYS 58 Ca 0.10 -0.00 -0.12 0.00 -2.87 0.00 0.00 58.31 55.42 1up9 n LYS 58 Cb 0.52 -1.56 -0.10 0.00 -1.84 0.00 0.00 35.03 32.05 1up9 n LYS 58 CO 0.00 0.00 0.00 0.15 -1.37 0.00 0.00 177.40 176.18 1up9 s LYS 59 N -3.12 1.06 0.00 1.97 -0.14 -1.26 -3.93 119.74 114.32 1up9 s LYS 59 Ca 0.06 -1.51 0.00 0.00 -1.36 0.00 0.00 55.97 53.16 1up9 s LYS 59 Cb 0.15 -0.10 0.00 0.00 -1.68 0.00 0.00 37.83 36.20 1up9 s LYS 59 CO 0.79 -0.18 0.00 0.41 -0.76 0.00 0.00 175.35 175.61 1up9 n GLY 60 N -0.20 2.34 0.30 -3.33 0.00 -1.26 -4.36 105.19 98.67 1up9 n GLY 60 Ca -0.06 -1.77 0.19 0.00 0.00 0.00 0.00 46.02 44.39 1up9 n GLY 60 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1up9 h GLU 61 N 0.00 0.00 -0.00 1.61 5.08 -1.99 -0.33 114.58 118.95 1up9 h GLU 61 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1up9 h GLU 61 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 1up9 h GLU 61 CO 0.00 0.00 -0.12 1.63 -1.00 0.00 0.00 179.01 179.53 1up9 n LYS 62 N -3.10 0.05 -2.66 2.33 5.02 -1.26 -4.74 118.16 113.79 1up9 n LYS 62 Ca -0.01 -0.01 -0.43 0.00 -2.02 0.00 0.00 58.31 55.84 1up9 n LYS 62 Cb 0.21 -1.50 -0.02 0.00 -0.02 0.00 0.00 35.03 33.70 1up9 n LYS 62 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1up9 s SER 63 N -2.96 6.84 0.22 4.39 0.15 -0.14 -1.36 113.70 120.84 1up9 s SER 63 Ca 0.15 0.87 -0.08 0.00 0.70 0.00 0.00 55.95 57.59 1up9 s SER 63 Cb 0.19 -2.53 0.31 0.00 -1.71 0.00 0.00 66.02 62.27 1up9 s SER 63 CO 0.56 -0.95 1.79 0.25 1.20 0.00 0.00 173.24 176.09 1up9 h LEU 64 N 10.30 0.50 -0.61 3.45 5.85 -1.52 -2.07 115.31 131.21 1up9 h LEU 64 Ca -0.21 0.05 0.03 0.00 0.84 0.00 0.00 57.88 58.59 1up9 h LEU 64 Cb 1.06 -0.04 -0.04 0.00 0.37 0.00 0.00 40.66 42.01 1up9 h LEU 64 CO 1.04 0.30 0.37 0.22 -0.34 0.00 0.00 178.44 180.03 1up9 h TYR 65 N 0.63 0.69 -0.43 1.25 3.20 -1.79 -1.88 116.97 118.65 1up9 h TYR 65 Ca 0.33 0.02 -0.04 0.00 3.14 0.00 0.00 58.73 62.19 1up9 h TYR 65 Cb 0.31 -0.22 -0.02 0.00 1.54 0.00 0.00 36.73 38.34 1up9 h TYR 65 CO -0.10 0.39 0.13 -0.92 -1.64 0.00 0.00 178.16 176.03 1up9 h TYR 66 N 0.73 0.70 0.00 -3.82 3.20 -1.55 -0.53 116.97 115.70 1up9 h TYR 66 Ca 0.25 -0.07 0.00 0.00 3.14 0.00 0.00 58.73 62.04 1up9 h TYR 66 Cb 0.03 -0.20 0.00 0.00 1.54 0.00 0.00 36.73 38.10 1up9 h TYR 66 CO -0.06 0.64 0.00 -0.39 -1.64 0.00 0.00 178.16 176.72 1up9 h VAL 67 N 0.56 0.00 0.09 1.81 -1.51 -1.03 -0.39 116.25 115.78 1up9 h VAL 67 Ca 0.14 -0.44 -0.23 0.00 -1.23 0.00 0.00 66.70 64.94 1up9 h VAL 67 Cb 0.27 1.33 -0.00 0.00 -2.13 0.00 0.00 31.29 30.76 1up9 h VAL 67 CO -0.00 0.00 -1.19 0.58 -1.23 0.00 0.00 177.57 175.72 1up9 h VAL 68 N 0.00 1.14 0.00 7.19 2.07 -1.09 -3.36 116.25 122.20 1up9 h VAL 68 Ca 0.00 -2.38 0.00 0.00 0.82 0.00 0.00 66.70 65.14 1up9 h VAL 68 Cb 0.58 2.76 0.00 0.00 -1.52 0.00 0.00 31.29 33.12 1up9 h VAL 68 CO 0.00 0.64 -1.24 1.41 0.02 0.00 0.00 177.57 178.41 1up9 n HIS 69 N -4.08 0.00 -2.01 1.57 8.25 -0.23 -1.92 115.22 116.81 1up9 n HIS 69 Ca -0.23 0.00 -0.41 0.00 -0.26 0.00 0.00 57.72 56.82 1up9 n HIS 69 Cb 0.82 -0.19 -0.01 0.00 1.12 0.00 0.00 29.99 31.73 1up9 n HIS 69 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1up9 s ALA 70 N -2.75 3.52 -0.68 -1.41 0.00 -0.17 -4.68 121.76 115.59 1up9 s ALA 70 Ca -0.00 1.37 0.14 0.00 0.00 0.00 0.00 51.96 53.46 1up9 s ALA 70 Cb 0.10 -3.52 0.43 0.00 0.00 0.00 0.00 23.12 20.13 1up9 s ALA 70 CO 0.62 -0.79 1.35 0.54 0.00 0.00 0.00 175.76 177.48 1up9 n ARG 71 N 0.67 2.98 -1.70 0.00 1.74 -1.26 -3.82 116.66 115.27 1up9 n ARG 71 Ca 0.00 -2.43 -0.15 0.00 -0.77 0.00 0.00 57.85 54.51 1up9 n ARG 71 Cb 0.41 -1.54 0.08 0.00 -1.02 0.00 0.00 32.46 30.39 1up9 n ARG 71 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1up9 n GLY 72 N 0.21 0.30 1.80 -0.13 0.00 -1.26 -4.93 105.19 101.18 1up9 n GLY 72 Ca 0.17 -1.94 0.00 0.00 0.00 0.00 0.00 46.02 44.24 1up9 n GLY 72 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1up9 n GLU 73 N -2.26 0.39 -0.63 1.61 4.71 -1.26 -4.94 120.64 118.26 1up9 n GLU 73 Ca 0.10 0.00 -0.29 0.00 -0.01 0.00 0.00 57.16 56.97 1up9 n GLU 73 Cb 0.36 -1.30 0.24 0.00 -1.01 0.00 0.00 31.44 29.73 1up9 n GLU 73 CO 0.00 0.00 0.00 -0.51 0.09 0.00 0.00 177.13 176.71 1up9 s LEU 74 N 0.00 1.09 0.29 -4.62 1.43 -1.26 -4.92 118.68 110.69 1up9 s LEU 74 Ca 0.00 1.54 0.24 0.00 -1.03 0.00 0.00 54.13 54.89 1up9 s LEU 74 Cb 0.00 -3.52 0.53 0.00 0.03 0.00 0.00 46.19 43.23 1up9 s LEU 74 CO 0.00 -4.00 1.62 0.11 0.23 0.00 0.00 176.35 174.31 1up9 h LYS 75 N -2.49 0.00 -4.55 1.70 1.57 -2.04 -3.45 116.57 107.32 1up9 h LYS 75 Ca -0.59 0.00 -0.24 0.00 -1.87 0.00 0.00 60.65 57.95 1up9 h LYS 75 Cb 1.33 0.00 -0.15 0.00 0.08 0.00 0.00 32.23 33.49 1up9 h LYS 75 CO 0.50 0.00 -0.58 -1.01 -0.57 0.00 0.00 179.45 177.79 1up9 s HIS 76 N -3.17 1.14 -0.19 -1.35 3.76 -1.26 -5.13 115.29 109.10 1up9 s HIS 76 Ca 0.08 -1.35 -0.22 0.00 -0.15 0.00 0.00 55.06 53.42 1up9 s HIS 76 Cb 0.09 -0.52 -0.02 0.00 1.11 0.00 0.00 32.58 33.24 1up9 s HIS 76 CO 0.65 -0.67 0.68 0.99 -0.85 0.00 0.00 174.74 175.53 1up9 s THR 77 N -4.11 4.99 0.64 1.30 2.01 -1.26 -5.05 115.64 114.15 1up9 s THR 77 Ca 0.38 1.29 -0.08 0.00 0.31 0.00 0.00 61.69 63.59 1up9 s THR 77 Cb 0.06 -3.99 0.01 0.00 0.01 0.00 0.00 72.50 68.59 1up9 s THR 77 CO 0.13 0.10 0.99 -0.94 -0.69 0.00 0.00 174.62 174.20 1up9 s SER 78 N 1.17 5.54 0.12 3.53 1.04 -1.26 -4.83 113.70 119.02 1up9 s SER 78 Ca 0.31 0.91 -0.22 0.00 0.48 0.00 0.00 55.95 57.43 1up9 s SER 78 Cb -0.16 -1.82 -0.04 0.00 0.10 0.00 0.00 66.02 64.10 1up9 s SER 78 CO 0.11 -1.18 1.69 0.00 0.98 0.00 0.00 173.24 174.84 1up9 h LEU 80 N -0.13 0.00 -0.07 0.00 -0.00 -1.63 -0.66 115.31 112.83 1up9 h LEU 80 Ca 0.08 0.00 -0.01 0.00 -0.00 0.00 0.00 57.88 57.95 1up9 h LEU 80 Cb 0.24 0.00 -0.00 0.00 -0.00 0.00 0.00 40.66 40.90 1up9 h LEU 80 CO -0.19 0.48 0.02 0.00 -0.00 0.00 0.00 178.44 178.75 1up9 h ALA 81 N 1.52 0.09 -0.31 1.53 0.00 -1.58 0.03 119.26 120.53 1up9 h ALA 81 Ca -0.00 -0.11 -0.14 0.00 0.00 0.00 0.00 54.91 54.66 1up9 h ALA 81 Cb 1.00 -0.03 -0.00 0.00 0.00 0.00 0.00 17.79 18.76 1up9 h ALA 81 CO 0.06 -0.31 -0.34 0.00 0.00 0.00 0.00 179.25 178.67 1up9 h HIS 83 N 0.54 0.37 -0.82 0.00 -0.00 -1.07 -0.92 115.15 113.25 1up9 h HIS 83 Ca 0.05 -0.00 -0.01 0.00 -0.00 0.00 0.00 60.37 60.41 1up9 h HIS 83 Cb 0.92 -0.12 -0.04 0.00 -0.00 0.00 0.00 27.41 28.17 1up9 h HIS 83 CO 0.07 0.28 0.49 0.66 -0.00 0.00 0.00 177.93 179.43 1up9 h SER 84 N 0.39 0.98 -0.46 2.45 4.64 -0.79 0.64 113.55 121.41 1up9 h SER 84 Ca 0.10 -0.06 -0.14 0.00 -0.47 0.00 0.00 61.79 61.22 1up9 h SER 84 Cb 0.03 -0.25 -0.01 0.00 -0.31 0.00 0.00 62.40 61.86 1up9 h SER 84 CO -0.02 0.76 -0.26 0.11 -0.87 0.00 0.00 176.83 176.55 1up9 h LYS 85 N 1.13 0.99 -0.41 4.77 1.57 -1.11 -2.00 116.57 121.50 1up9 h LYS 85 Ca 0.29 -0.45 -0.01 0.00 -1.87 0.00 0.00 60.65 58.61 1up9 h LYS 85 Cb -0.04 -0.02 -0.02 0.00 0.08 0.00 0.00 32.23 32.23 1up9 h LYS 85 CO -0.05 1.12 0.20 0.28 -0.57 0.00 0.00 179.45 180.43 1up9 h VAL 86 N 0.84 1.17 0.00 0.50 2.07 -0.62 -2.88 116.25 117.33 1up9 h VAL 86 Ca 0.10 -0.48 -0.03 0.00 0.82 0.00 0.00 66.70 67.10 1up9 h VAL 86 Cb 0.85 0.74 -0.00 0.00 -1.52 0.00 0.00 31.29 31.36 1up9 h VAL 86 CO 0.08 0.18 -0.14 0.58 0.02 0.00 0.00 177.57 178.29 1up9 h VAL 87 N 0.52 0.28 -1.01 2.57 2.07 -0.86 0.13 116.25 119.96 1up9 h VAL 87 Ca 0.14 -1.08 0.02 0.00 0.82 0.00 0.00 66.70 66.60 1up9 h VAL 87 Cb 0.11 1.86 -0.05 0.00 -1.52 0.00 0.00 31.29 31.69 1up9 h VAL 87 CO -0.02 0.13 0.67 0.00 0.02 0.00 0.00 177.57 178.37 1up9 h ALA 88 N 1.86 1.30 0.00 1.67 0.00 -1.15 -2.36 119.26 120.58 1up9 h ALA 88 Ca -0.00 -0.06 -0.13 0.00 0.00 0.00 0.00 54.91 54.72 1up9 h ALA 88 Cb 0.85 -0.40 -0.02 0.00 0.00 0.00 0.00 17.79 18.22 1up9 h ALA 88 CO 0.02 0.64 -1.05 0.93 0.00 0.00 0.00 179.25 179.78 1up9 h GLU 89 N 1.34 0.00 -2.24 0.00 5.08 -1.28 -3.40 114.58 114.08 1up9 h GLU 89 Ca 0.38 0.00 -0.59 0.00 -1.00 0.00 0.00 59.36 58.15 1up9 h GLU 89 Cb -0.12 0.00 -0.41 0.00 0.50 0.00 0.00 28.75 28.73 1up9 h GLU 89 CO -0.09 0.32 -0.81 1.63 -1.00 0.00 0.00 179.01 179.06 1up9 n LYS 90 N -2.98 1.57 0.12 2.33 5.02 0.39 -4.97 118.16 119.64 1up9 n LYS 90 Ca -0.05 -3.98 0.11 0.00 -2.02 0.00 0.00 58.31 52.37 1up9 n LYS 90 Cb 0.77 -1.83 0.48 0.00 -0.02 0.00 0.00 35.03 34.44 1up9 n LYS 90 CO 0.00 0.00 0.00 -2.30 -0.52 0.00 0.00 177.40 174.58 1up9 n PRO 91 N 1.37 0.15 0.31 1.97 -0.02 -0.90 -0.95 135.00 136.93 1up9 n PRO 91 Ca 0.26 0.48 0.21 0.00 -2.02 0.00 0.00 63.50 62.42 1up9 n PRO 91 Cb 0.45 -1.85 1.02 0.00 -0.02 0.00 0.00 33.50 33.11 1up9 n PRO 91 CO 0.00 0.00 0.00 1.05 1.98 0.00 0.00 175.50 178.53 1up9 h GLU 92 N 0.00 0.00 -0.42 -0.52 9.09 -1.93 -2.26 114.58 118.54 1up9 h GLU 92 Ca 0.00 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.41 1up9 h GLU 92 Cb 0.22 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.32 1up9 h GLU 92 CO 0.00 0.00 0.00 1.28 0.05 0.00 0.00 179.01 180.34 1up9 n LEU 93 N -3.04 2.65 0.01 3.06 4.77 -0.13 -4.63 117.00 119.70 1up9 n LEU 93 Ca -0.02 -1.25 -0.10 0.00 -0.03 0.00 0.00 56.01 54.61 1up9 n LEU 93 Cb 0.15 -0.28 -0.04 0.00 -2.33 0.00 0.00 43.42 40.92 1up9 n LEU 93 CO 0.22 0.63 0.68 0.50 -1.33 0.00 0.00 177.39 178.08 1up9 h LYS 94 N 3.11 -0.35 -0.40 3.23 3.64 -1.56 -0.76 116.57 123.48 1up9 h LYS 94 Ca 0.00 0.02 -0.13 0.00 -1.27 0.00 0.00 60.65 59.27 1up9 h LYS 94 Cb 0.70 0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 32.59 1up9 h LYS 94 CO 0.00 -0.23 -0.27 -0.22 -2.27 0.00 0.00 179.45 176.46 1up9 h LYS 95 N -0.36 0.88 -0.87 1.90 1.63 -1.85 -0.79 116.57 117.10 1up9 h LYS 95 Ca 0.09 -0.42 0.06 0.00 -0.85 0.00 0.00 60.65 59.53 1up9 h LYS 95 Cb 0.50 -0.01 -0.06 0.00 -0.60 0.00 0.00 32.23 32.06 1up9 h LYS 95 CO -0.31 1.07 0.55 -0.44 -3.45 0.00 0.00 179.45 176.87 1up9 h ASP 96 N 0.70 0.86 0.00 4.20 3.32 -1.73 -1.10 116.42 122.67 1up9 h ASP 96 Ca 0.08 0.02 0.00 0.00 0.02 0.00 0.00 57.03 57.14 1up9 h ASP 96 Cb 0.85 -0.17 0.00 0.00 0.22 0.00 0.00 39.33 40.23 1up9 h ASP 96 CO 0.07 0.55 -1.16 0.18 -1.72 0.00 0.00 179.24 177.16 1up9 n LEU 97 N -4.60 0.59 0.00 1.55 4.77 -0.33 -0.72 117.00 118.25 1up9 n LEU 97 Ca 0.13 -0.35 0.00 0.00 -0.03 0.00 0.00 56.01 55.76 1up9 n LEU 97 Cb 0.17 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.26 1up9 n LEU 97 CO 0.31 0.15 0.04 0.35 -1.33 0.00 0.00 177.39 176.91 1up9 n THR 98 N -1.65 0.00 -2.36 -5.08 -2.24 -0.31 -4.88 114.28 97.76 1up9 n THR 98 Ca 0.01 -0.18 -0.36 0.00 -2.27 0.00 0.00 64.05 61.26 1up9 n THR 98 Cb 0.35 1.26 -0.02 0.00 -2.10 0.00 0.00 70.33 69.82 1up9 n THR 98 CO 0.00 0.00 0.00 -0.83 -0.57 0.00 0.00 175.07 173.67 1up9 s GLY 99 N -0.21 2.67 0.25 3.38 0.00 -0.42 -4.93 107.32 108.06 1up9 s GLY 99 Ca 0.00 0.80 0.25 0.00 0.00 0.00 0.00 44.72 45.76 1up9 s GLY 99 CO 0.00 1.19 1.56 0.00 0.00 0.00 0.00 173.10 175.85 1up9 s ALA 101 N -3.17 -0.10 -1.44 0.00 0.00 -1.26 -4.83 121.76 110.96 1up9 s ALA 101 Ca 0.08 -0.39 -0.05 0.00 0.00 0.00 0.00 51.96 51.59 1up9 s ALA 101 Cb 0.10 0.15 0.02 0.00 0.00 0.00 0.00 23.12 23.40 1up9 s ALA 101 CO 0.66 -0.21 0.45 1.63 0.00 0.00 0.00 175.76 178.29 1up9 n LYS 102 N 1.38 -3.87 -3.25 0.00 5.02 -0.09 -4.98 118.16 112.36 1up9 n LYS 102 Ca -0.23 0.76 -0.21 0.00 -2.02 0.00 0.00 58.31 56.61 1up9 n LYS 102 Cb 0.56 -5.53 0.03 0.00 -0.02 0.00 0.00 35.03 30.07 1up9 n LYS 102 CO 0.00 0.00 0.00 -1.54 -0.52 0.00 0.00 177.40 175.34 1up9 s SER 103 N -2.57 5.09 0.40 4.39 1.04 -0.66 -4.69 113.70 116.70 1up9 s SER 103 Ca 0.27 -0.85 0.21 0.00 0.48 0.00 0.00 55.95 56.05 1up9 s SER 103 Cb -0.13 0.10 0.74 0.00 0.10 0.00 0.00 66.02 66.83 1up9 s SER 103 CO 0.33 -1.14 1.76 0.11 0.98 0.00 0.00 173.24 175.28 1up9 h LYS 104 N 0.44 0.00 0.24 4.02 1.79 -1.14 -2.28 116.57 119.64 1up9 h LYS 104 Ca -0.34 0.00 -0.34 0.00 -2.18 0.00 0.00 60.65 57.79 1up9 h LYS 104 Cb 1.29 0.00 0.03 0.00 -1.58 0.00 0.00 32.23 31.97 1up9 h LYS 104 CO 0.46 0.32 -1.55 0.00 -1.08 0.00 0.00 179.45 177.61 1up9 n HIS 106 N -3.68 2.49 0.93 0.00 8.25 -1.20 -4.60 115.22 117.41 1up9 n HIS 106 Ca -0.19 -4.07 0.07 0.00 -0.26 0.00 0.00 57.72 53.28 1up9 n HIS 106 Cb 1.10 -0.46 0.44 0.00 1.12 0.00 0.00 29.99 32.19 1up9 n HIS 106 CO 0.00 0.00 0.00 -0.35 0.64 0.00 0.00 176.34 176.63