#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1je3 s GLY 2 N 0.00 2.17 0.00 3.17 0.00 -1.26 -5.08 107.32 106.31 1je3 s GLY 2 Ca 0.00 -1.93 0.00 0.00 0.00 0.00 0.00 44.72 42.79 1je3 s GLY 2 CO 0.00 -1.74 0.00 -1.26 0.00 0.00 0.00 173.10 170.10 1je3 n SER 3 N -1.46 0.00 -4.05 1.64 2.88 -1.26 -5.15 113.62 106.22 1je3 n SER 3 Ca 0.02 0.00 -0.08 0.00 -1.33 0.00 0.00 58.87 57.48 1je3 n SER 3 Cb 0.62 0.00 -0.10 0.00 -0.75 0.00 0.00 64.21 63.98 1je3 n SER 3 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1je3 s SER 4 N 0.62 0.42 -0.15 -3.46 0.01 -1.26 -5.06 113.70 104.82 1je3 s SER 4 Ca 0.00 -0.80 0.09 0.00 1.31 0.00 0.00 55.95 56.55 1je3 s SER 4 Cb 0.00 0.16 -0.23 0.00 0.21 0.00 0.00 66.02 66.15 1je3 s SER 4 CO 0.00 -0.47 0.26 1.57 0.41 0.00 0.00 173.24 175.00 1je3 n HIS 5 N 0.70 0.53 -4.39 2.43 -0.00 -1.26 -4.99 115.22 108.25 1je3 n HIS 5 Ca -0.18 0.16 -0.20 0.00 -0.00 0.00 0.00 57.72 57.50 1je3 n HIS 5 Cb 0.59 -1.09 -0.10 0.00 -0.00 0.00 0.00 29.99 29.39 1je3 n HIS 5 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 1je3 s HIS 6 N -2.54 1.82 0.04 1.57 0.09 -1.26 -5.16 115.29 109.84 1je3 s HIS 6 Ca -0.15 -0.72 0.02 0.00 -0.00 0.00 0.00 55.06 54.21 1je3 s HIS 6 Cb 0.07 -1.01 -0.02 0.00 -0.00 0.00 0.00 32.58 31.63 1je3 s HIS 6 CO 0.78 0.23 -0.07 -1.58 -0.00 0.00 0.00 174.74 174.10 1je3 s HIS 7 N -3.09 0.63 0.00 1.40 5.65 -1.26 -5.16 115.29 113.46 1je3 s HIS 7 Ca 0.28 -0.44 0.00 0.00 0.25 0.00 0.00 55.06 55.14 1je3 s HIS 7 Cb 0.03 -0.38 0.00 0.00 -1.18 0.00 0.00 32.58 31.05 1je3 s HIS 7 CO 0.10 -0.08 0.00 0.72 -0.65 0.00 0.00 174.74 174.83 1je3 n HIS 8 N 1.67 -0.17 -1.19 3.88 -0.00 -1.26 -5.13 115.22 113.02 1je3 n HIS 8 Ca -0.21 0.00 -0.30 0.00 -0.00 0.00 0.00 57.72 57.21 1je3 n HIS 8 Cb 0.55 0.00 0.13 0.00 -0.00 0.00 0.00 29.99 30.67 1je3 n HIS 8 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 1je3 s HIS 9 N 0.01 2.32 0.52 4.41 0.09 -1.26 -5.07 115.29 116.30 1je3 s HIS 9 Ca 0.00 1.31 0.00 0.00 -0.00 0.00 0.00 55.06 56.37 1je3 s HIS 9 Cb 0.00 -3.15 0.00 0.00 -0.00 0.00 0.00 32.58 29.43 1je3 s HIS 9 CO 0.00 -2.35 0.00 -2.39 -0.00 0.00 0.00 174.74 170.01 1je3 n HIS 10 N -3.86 1.19 -3.92 1.40 -0.00 -1.26 -5.11 115.22 103.66 1je3 n HIS 10 Ca 0.07 -2.56 -0.30 0.00 -0.00 0.00 0.00 57.72 54.93 1je3 n HIS 10 Cb 0.55 -0.34 -0.13 0.00 -0.00 0.00 0.00 29.99 30.06 1je3 n HIS 10 CO 0.00 0.00 0.00 -1.54 -0.00 0.00 0.00 176.34 174.80 1je3 s SER 11 N -3.86 4.48 -0.65 4.39 1.04 -1.26 -4.97 113.70 112.87 1je3 s SER 11 Ca 0.00 -3.17 0.05 0.00 0.48 0.00 0.00 55.95 53.31 1je3 s SER 11 Cb -0.00 -1.66 0.30 0.00 0.10 0.00 0.00 66.02 64.76 1je3 s SER 11 CO 0.00 -0.21 0.91 -1.20 0.98 0.00 0.00 173.24 173.73 1je3 n SER 12 N 2.90 4.36 -4.79 7.02 7.64 -1.26 -5.07 113.62 124.43 1je3 n SER 12 Ca 0.08 -3.57 -0.38 0.00 1.01 0.00 0.00 58.87 56.01 1je3 n SER 12 Cb 0.33 -0.66 -0.06 0.00 -1.01 0.00 0.00 64.21 62.80 1je3 n SER 12 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1je3 s GLY 13 N -2.87 2.81 -0.11 0.23 0.00 -1.26 -5.06 107.32 101.06 1je3 s GLY 13 Ca 0.44 0.34 -0.03 0.00 0.00 0.00 0.00 44.72 45.46 1je3 s GLY 13 CO -0.07 0.79 0.02 0.48 0.00 0.00 0.00 173.10 174.32 1je3 s LEU 14 N -1.58 3.66 -0.30 0.66 2.34 -1.26 -5.09 118.68 117.11 1je3 s LEU 14 Ca 0.41 0.15 0.01 0.00 0.06 0.00 0.00 54.13 54.75 1je3 s LEU 14 Cb -0.20 -1.86 0.06 0.00 -0.56 0.00 0.00 46.19 43.63 1je3 s LEU 14 CO 0.24 0.34 -0.02 0.68 -1.06 0.00 0.00 176.35 176.54 1je3 s VAL 15 N -0.66 2.63 0.61 1.48 -7.23 -1.26 -4.98 120.40 111.00 1je3 s VAL 15 Ca 0.11 -1.64 0.31 0.00 -1.81 0.00 0.00 61.98 58.95 1je3 s VAL 15 Cb -0.12 -2.59 0.37 0.00 0.56 0.00 0.00 36.38 34.59 1je3 s VAL 15 CO 0.02 -0.18 2.12 -0.65 -0.31 0.00 0.00 175.10 176.10 1je3 h PRO 16 N 7.87 0.00 -0.41 4.82 0.11 -1.97 -1.65 132.00 140.78 1je3 h PRO 16 Ca -0.18 0.00 -0.06 0.00 0.11 0.00 0.00 66.00 65.88 1je3 h PRO 16 Cb 1.05 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.14 1je3 h PRO 16 CO 0.52 0.00 0.04 0.00 -0.21 0.00 0.00 178.00 178.34 1je3 h ARG 17 N 0.00 0.69 -0.91 1.05 3.08 -1.94 -2.74 114.38 113.61 1je3 h ARG 17 Ca 0.06 -0.20 -0.13 0.00 0.07 0.00 0.00 59.98 59.78 1je3 h ARG 17 Cb 0.44 -0.07 -0.08 0.00 0.08 0.00 0.00 29.97 30.34 1je3 h ARG 17 CO -0.00 0.76 0.16 0.41 -1.07 0.00 0.00 179.97 180.23 1je3 n GLY 18 N -0.44 2.69 0.00 0.04 0.00 -0.62 -4.87 105.19 101.99 1je3 n GLY 18 Ca -0.01 -0.46 0.00 0.00 0.00 0.00 0.00 46.02 45.55 1je3 n GLY 18 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1je3 n SER 19 N -0.00 1.85 0.20 1.61 2.88 -1.03 -5.01 113.62 114.12 1je3 n SER 19 Ca 0.21 -0.76 0.05 0.00 -1.33 0.00 0.00 58.87 57.04 1je3 n SER 19 Cb 0.87 0.00 0.41 0.00 -0.75 0.00 0.00 64.21 64.74 1je3 n SER 19 CO 0.00 0.00 0.00 -0.74 -1.23 0.00 0.00 175.04 173.07 1je3 h HIS 20 N 0.70 0.00 -3.54 0.66 -0.00 -1.90 -3.43 115.15 107.64 1je3 h HIS 20 Ca 0.00 0.00 -0.52 0.00 -0.00 0.00 0.00 60.37 59.85 1je3 h HIS 20 Cb 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 27.41 27.40 1je3 h HIS 20 CO 0.00 0.34 0.41 -1.64 -0.00 0.00 0.00 177.93 177.04 1je3 s MET 21 N -3.98 4.65 0.35 5.26 1.00 -1.26 -5.05 119.30 120.27 1je3 s MET 21 Ca -0.02 1.55 0.03 0.00 0.00 0.00 0.00 55.69 57.25 1je3 s MET 21 Cb 0.13 -3.35 0.03 0.00 0.00 0.00 0.00 34.83 31.64 1je3 s MET 21 CO 0.69 0.14 0.21 1.63 0.00 0.00 0.00 175.02 177.69 1je3 n LYS 22 N 2.73 1.01 0.00 2.03 4.76 -1.26 -4.47 118.16 122.96 1je3 n LYS 22 Ca 0.03 -2.27 0.00 0.00 -2.87 0.00 0.00 58.31 53.20 1je3 n LYS 22 Cb 0.48 0.33 0.00 0.00 -1.84 0.00 0.00 35.03 34.00 1je3 n LYS 22 CO 0.00 0.00 0.00 0.09 -1.37 0.00 0.00 177.40 176.12 1je3 n ASN 23 N -1.75 0.00 -3.82 4.39 3.02 -1.26 -4.97 115.26 110.88 1je3 n ASN 23 Ca -0.04 0.01 -0.30 0.00 -0.03 0.00 0.00 54.58 54.22 1je3 n ASN 23 Cb 0.41 -0.49 -0.15 0.00 -0.61 0.00 0.00 39.78 38.94 1je3 n ASN 23 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 1je3 s ILE 24 N -0.98 1.14 -0.06 2.41 1.01 -1.26 -4.98 121.20 118.49 1je3 s ILE 24 Ca 0.00 -1.34 -0.05 0.00 0.00 0.00 0.00 60.65 59.26 1je3 s ILE 24 Cb 0.00 -1.72 -0.03 0.00 0.01 0.00 0.00 42.46 40.72 1je3 s ILE 24 CO 0.00 -0.46 -0.12 0.52 0.00 0.00 0.00 174.94 174.88 1je3 n VAL 25 N 4.77 0.81 -1.58 2.92 0.31 -1.24 -4.51 118.33 119.81 1je3 n VAL 25 Ca -0.05 0.02 -0.52 0.00 -0.01 0.00 0.00 64.34 63.79 1je3 n VAL 25 Cb 0.43 -1.71 -0.06 0.00 -0.91 0.00 0.00 33.84 31.59 1je3 n VAL 25 CO 0.00 0.00 0.00 -2.65 -1.32 0.00 0.00 176.83 172.86 1je3 n PRO 26 N -3.57 1.38 0.00 5.55 -0.02 -1.26 0.25 135.00 137.33 1je3 n PRO 26 Ca -0.14 0.45 0.00 0.00 -2.02 0.00 0.00 63.50 61.79 1je3 n PRO 26 Cb 0.48 -2.42 0.00 0.00 -0.02 0.00 0.00 33.50 31.54 1je3 n PRO 26 CO 0.00 0.00 0.00 -3.47 1.98 0.00 0.00 175.50 174.01 1je3 n ASP 27 N 7.88 0.00 -4.27 2.55 2.03 0.28 -4.79 116.55 120.23 1je3 n ASP 27 Ca 0.33 0.00 -0.15 0.00 0.52 0.00 0.00 54.79 55.49 1je3 n ASP 27 Cb 0.22 0.00 -0.10 0.00 -0.72 0.00 0.00 41.12 40.52 1je3 n ASP 27 CO 0.00 0.00 0.00 -0.47 -1.92 0.00 0.00 177.20 174.81 1je3 s TYR 28 N 0.00 1.35 -0.10 -0.67 5.04 -1.19 -5.02 117.35 116.76 1je3 s TYR 28 Ca 0.00 -1.19 -0.02 0.00 -2.44 0.00 0.00 57.07 53.43 1je3 s TYR 28 Cb 0.00 -0.76 0.03 0.00 0.35 0.00 0.00 41.96 41.58 1je3 s TYR 28 CO 0.00 -0.38 0.00 1.03 -1.34 0.00 0.00 175.55 174.87 1je3 s ARG 29 N -4.03 0.70 -0.78 4.97 0.52 -1.26 -2.40 118.95 116.67 1je3 s ARG 29 Ca 0.34 -0.03 0.03 0.00 -0.52 0.00 0.00 55.73 55.55 1je3 s ARG 29 Cb 0.07 -1.25 0.20 0.00 0.52 0.00 0.00 34.95 34.49 1je3 s ARG 29 CO 0.10 -0.37 0.64 -0.11 0.02 0.00 0.00 175.30 175.59 1je3 n LEU 30 N 5.11 3.57 -3.78 2.53 -0.00 -0.17 -4.97 117.00 119.30 1je3 n LEU 30 Ca -0.08 -5.21 -0.39 0.00 -0.00 0.00 0.00 56.01 50.32 1je3 n LEU 30 Cb 0.49 -0.87 -0.00 0.00 -0.00 0.00 0.00 43.42 43.04 1je3 n LEU 30 CO 0.12 1.72 1.01 -0.90 -0.00 0.00 0.00 177.39 179.33 1je3 n ASP 31 N 1.94 6.18 0.00 1.96 5.75 -1.25 -0.60 116.55 130.53 1je3 n ASP 31 Ca 0.22 -3.50 0.00 0.00 -0.01 0.00 0.00 54.79 51.49 1je3 n ASP 31 Cb 0.36 -1.12 0.00 0.00 -1.03 0.00 0.00 41.12 39.33 1je3 n ASP 31 CO 0.00 0.00 0.00 0.23 -0.11 0.00 0.00 177.20 177.32 1je3 n MET 32 N 0.83 0.00 -3.87 0.11 2.81 0.25 -4.82 117.12 112.43 1je3 n MET 32 Ca 0.32 0.00 -0.22 0.00 -1.81 0.00 0.00 57.70 55.99 1je3 n MET 32 Cb 0.33 0.00 -0.17 0.00 -0.71 0.00 0.00 33.22 32.67 1je3 n MET 32 CO 0.00 0.00 0.00 0.08 1.51 0.00 0.00 175.97 177.56 1je3 s VAL 33 N 2.06 0.40 -0.81 2.03 1.01 -1.26 -3.02 120.40 120.81 1je3 s VAL 33 Ca 0.00 0.06 -0.25 0.00 0.00 0.00 0.00 61.98 61.79 1je3 s VAL 33 Cb 0.00 -0.52 -0.05 0.00 0.00 0.00 0.00 36.38 35.80 1je3 s VAL 33 CO 0.00 0.24 2.01 -0.83 0.00 0.00 0.00 175.10 176.52 1je3 s GLY 34 N 1.66 0.03 0.63 4.51 0.00 -1.03 -4.82 107.32 108.30 1je3 s GLY 34 Ca 0.00 -1.18 -0.10 0.00 0.00 0.00 0.00 44.72 43.45 1je3 s GLY 34 CO -0.04 3.60 1.01 -1.83 0.00 0.00 0.00 173.10 175.84 1je3 s GLU 35 N 7.31 3.18 0.00 2.90 -1.05 -1.26 -4.56 118.70 125.22 1je3 s GLU 35 Ca 0.74 0.44 0.00 0.00 -0.15 0.00 0.00 54.97 56.00 1je3 s GLU 35 Cb -0.09 -2.12 0.00 0.00 -0.44 0.00 0.00 34.13 31.48 1je3 s GLU 35 CO 0.06 -0.74 1.37 -0.35 0.95 0.00 0.00 175.26 176.55 1je3 n PRO 36 N -2.77 0.93 -4.18 -4.83 -0.04 -1.26 -4.57 135.00 118.28 1je3 n PRO 36 Ca 0.05 0.00 -0.16 0.00 -0.04 0.00 0.00 63.50 63.36 1je3 n PRO 36 Cb 0.56 -1.03 -0.11 0.00 -0.04 0.00 0.00 33.50 32.87 1je3 n PRO 36 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1je3 h PRO 38 N 3.81 0.00 -6.23 0.00 0.11 -1.99 -3.42 132.00 124.29 1je3 h PRO 38 Ca -0.38 0.00 -0.53 0.00 0.11 0.00 0.00 66.00 65.19 1je3 h PRO 38 Cb 1.19 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.28 1je3 h PRO 38 CO 0.48 0.00 -0.33 1.52 -0.21 0.00 0.00 178.00 179.46 1je3 s TYR 39 N -4.28 3.48 -2.10 0.65 1.13 -1.26 -0.80 117.35 114.18 1je3 s TYR 39 Ca -0.04 0.34 0.30 0.00 -1.41 0.00 0.00 57.07 56.27 1je3 s TYR 39 Cb 0.11 -1.86 1.67 0.00 -1.10 0.00 0.00 41.96 40.79 1je3 s TYR 39 CO 0.37 0.37 2.09 -2.30 -2.51 0.00 0.00 175.55 173.58 1je3 n PRO 40 N -0.68 1.14 0.00 -3.49 -0.02 -1.26 -4.63 135.00 126.06 1je3 n PRO 40 Ca -0.05 -0.20 0.00 0.00 -2.02 0.00 0.00 63.50 61.23 1je3 n PRO 40 Cb 0.54 -1.48 0.00 0.00 -0.02 0.00 0.00 33.50 32.54 1je3 n PRO 40 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1je3 n ALA 41 N -0.74 1.05 -0.09 3.55 0.00 -0.95 -2.29 120.51 121.05 1je3 n ALA 41 Ca 0.22 0.00 0.25 0.00 0.00 0.00 0.00 53.44 53.91 1je3 n ALA 41 Cb 0.16 -0.77 0.72 0.00 0.00 0.00 0.00 19.45 19.56 1je3 n ALA 41 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 1je3 h VAL 42 N 0.00 0.53 -0.30 0.00 2.07 -1.29 0.57 116.25 117.84 1je3 h VAL 42 Ca 0.00 0.00 -0.17 0.00 0.82 0.00 0.00 66.70 67.35 1je3 h VAL 42 Cb 0.06 0.60 -0.00 0.00 -1.52 0.00 0.00 31.29 30.42 1je3 h VAL 42 CO 0.00 0.00 -0.48 0.00 0.02 0.00 0.00 177.57 177.11 1je3 h ALA 43 N 1.55 0.59 -0.42 1.67 0.00 -1.77 -0.56 119.26 120.33 1je3 h ALA 43 Ca 0.34 -0.49 0.02 0.00 0.00 0.00 0.00 54.91 54.79 1je3 h ALA 43 Cb 1.47 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 19.13 1je3 h ALA 43 CO -0.00 0.68 0.23 1.15 0.00 0.00 0.00 179.25 181.30 1je3 h THR 44 N 0.63 1.01 -0.48 0.00 2.02 -0.11 0.39 112.91 116.37 1je3 h THR 44 Ca 0.03 -0.16 -0.12 0.00 0.77 0.00 0.00 66.41 66.93 1je3 h THR 44 Cb 1.06 0.51 -0.01 0.00 -1.74 0.00 0.00 68.15 67.96 1je3 h THR 44 CO 0.11 0.08 -0.19 0.25 0.37 0.00 0.00 175.52 176.14 1je3 h LEU 45 N 0.46 0.97 -0.86 2.58 5.85 -1.31 -2.39 115.31 120.61 1je3 h LEU 45 Ca 0.17 -0.35 0.00 0.00 0.84 0.00 0.00 57.88 58.54 1je3 h LEU 45 Cb 0.04 -0.26 0.00 0.00 0.37 0.00 0.00 40.66 40.81 1je3 h LEU 45 CO -0.10 1.12 0.00 1.05 -0.34 0.00 0.00 178.44 180.18 1je3 h GLU 46 N 0.83 0.00 -0.14 1.25 4.11 -0.59 -2.92 114.58 117.12 1je3 h GLU 46 Ca 0.12 0.00 -0.18 0.00 0.07 0.00 0.00 59.36 59.36 1je3 h GLU 46 Cb 0.75 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.99 1je3 h GLU 46 CO 0.06 0.00 -0.67 0.00 0.07 0.00 0.00 179.01 178.47 1je3 h ALA 47 N 2.16 0.56 -0.32 1.06 0.00 0.29 -3.04 119.26 119.97 1je3 h ALA 47 Ca 0.00 -0.57 0.07 0.00 0.00 0.00 0.00 54.91 54.41 1je3 h ALA 47 Cb 0.52 -0.06 -0.08 0.00 0.00 0.00 0.00 17.79 18.17 1je3 h ALA 47 CO 0.00 0.72 -0.30 0.52 0.00 0.00 0.00 179.25 180.19 1je3 h MET 48 N 0.41 -0.26 -0.29 0.00 2.86 -1.43 0.18 114.93 116.40 1je3 h MET 48 Ca -0.02 0.02 -0.04 0.00 -2.06 0.00 0.00 59.70 57.60 1je3 h MET 48 Cb 1.25 0.06 -0.01 0.00 0.06 0.00 0.00 31.60 32.95 1je3 h MET 48 CO 0.13 -0.17 0.04 -1.35 1.06 0.00 0.00 176.91 176.61 1je3 h PRO 49 N -0.27 0.49 -0.18 -0.22 0.11 -1.72 -2.43 132.00 127.77 1je3 h PRO 49 Ca 0.15 -0.14 0.00 0.00 0.11 0.00 0.00 66.00 66.12 1je3 h PRO 49 Cb 0.52 -0.05 0.00 0.00 0.11 0.00 0.00 31.00 31.58 1je3 h PRO 49 CO -0.47 0.61 0.00 0.94 -0.21 0.00 0.00 178.00 178.87 1je3 n GLN 50 N -4.63 0.66 -0.94 1.05 7.27 -0.84 -4.89 117.38 115.06 1je3 n GLN 50 Ca -0.03 0.00 -0.35 0.00 0.07 0.00 0.00 57.00 56.70 1je3 n GLN 50 Cb 0.22 -1.09 0.08 0.00 2.41 0.00 0.00 30.24 31.86 1je3 n GLN 50 CO 0.00 0.00 0.00 1.47 0.07 0.00 0.00 177.06 178.60 1je3 n LEU 51 N -0.31 -2.75 0.00 1.69 -0.00 0.57 -4.99 117.00 111.20 1je3 n LEU 51 Ca 0.00 0.30 0.00 0.00 -0.00 0.00 0.00 56.01 56.31 1je3 n LEU 51 Cb 0.05 -1.00 0.00 0.00 -0.00 0.00 0.00 43.42 42.46 1je3 n LEU 51 CO 0.00 -4.67 0.00 0.29 -0.00 0.00 0.00 177.39 173.01 1je3 n LYS 52 N 0.29 0.00 -0.54 1.47 4.76 -1.26 -5.02 118.16 117.86 1je3 n LYS 52 Ca 0.03 0.00 -0.09 0.00 -2.87 0.00 0.00 58.31 55.38 1je3 n LYS 52 Cb 0.54 0.00 0.05 0.00 -1.84 0.00 0.00 35.03 33.78 1je3 n LYS 52 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 1je3 n LYS 53 N 0.00 1.48 0.00 1.97 4.01 -1.26 -4.72 118.16 119.63 1je3 n LYS 53 Ca 0.00 -1.05 0.00 0.00 -0.51 0.00 0.00 58.31 56.75 1je3 n LYS 53 Cb 0.00 -1.41 0.00 0.00 -0.51 0.00 0.00 35.03 33.11 1je3 n LYS 53 CO 0.00 0.00 0.00 0.41 -1.11 0.00 0.00 177.40 176.70 1je3 n GLY 54 N 0.20 2.68 3.55 0.72 0.00 -1.26 -5.01 105.19 106.06 1je3 n GLY 54 Ca 0.21 0.01 -0.26 0.00 0.00 0.00 0.00 46.02 45.98 1je3 n GLY 54 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1je3 s GLU 55 N -0.98 1.82 -0.06 1.61 2.56 -1.10 -3.66 118.70 118.89 1je3 s GLU 55 Ca 0.00 -1.97 -0.29 0.00 0.00 0.00 0.00 54.97 52.71 1je3 s GLU 55 Cb 0.00 -1.57 0.07 0.00 2.00 0.00 0.00 34.13 34.63 1je3 s GLU 55 CO 0.00 0.05 0.66 0.42 -0.56 0.00 0.00 175.26 175.83 1je3 s ILE 56 N -2.73 0.00 -0.28 -3.70 -1.09 0.14 -0.49 121.20 113.05 1je3 s ILE 56 Ca 0.33 -0.03 -0.17 0.00 -2.23 0.00 0.00 60.65 58.55 1je3 s ILE 56 Cb 0.05 -0.97 0.08 0.00 -1.58 0.00 0.00 42.46 40.05 1je3 s ILE 56 CO 0.16 -0.02 0.72 -0.22 -1.23 0.00 0.00 174.94 174.35 1je3 s LEU 57 N -1.09 -0.90 -0.07 2.97 2.96 0.59 0.98 118.68 124.13 1je3 s LEU 57 Ca -0.10 1.46 0.05 0.00 -0.22 0.00 0.00 54.13 55.31 1je3 s LEU 57 Cb -0.01 2.35 -0.00 0.00 0.50 0.00 0.00 46.19 49.03 1je3 s LEU 57 CO 0.09 -0.23 -0.22 -1.61 -1.32 0.00 0.00 176.35 173.05 1je3 s GLU 58 N 1.48 2.53 -0.05 1.98 2.02 -1.01 -0.91 118.70 124.74 1je3 s GLU 58 Ca -0.09 -0.81 0.00 0.00 0.02 0.00 0.00 54.97 54.10 1je3 s GLU 58 Cb -0.05 -2.05 0.02 0.00 0.10 0.00 0.00 34.13 32.16 1je3 s GLU 58 CO -0.17 0.26 -0.02 0.54 0.02 0.00 0.00 175.26 175.88 1je3 s VAL 59 N 0.12 0.41 -0.31 2.63 0.11 -0.18 -1.00 120.40 122.17 1je3 s VAL 59 Ca -0.10 0.00 0.02 0.00 -2.93 0.00 0.00 61.98 58.96 1je3 s VAL 59 Cb -0.15 -0.49 0.09 0.00 -1.53 0.00 0.00 36.38 34.30 1je3 s VAL 59 CO 0.05 0.22 0.05 -0.69 -3.33 0.00 0.00 175.10 171.41 1je3 s VAL 60 N 1.27 1.59 0.21 2.04 1.01 0.23 -0.47 120.40 126.28 1je3 s VAL 60 Ca -0.06 -1.79 -0.03 0.00 0.00 0.00 0.00 61.98 60.10 1je3 s VAL 60 Cb -0.13 -2.14 -0.03 0.00 0.00 0.00 0.00 36.38 34.08 1je3 s VAL 60 CO -0.02 -0.56 0.20 -0.44 0.00 0.00 0.00 175.10 174.28 1je3 s SER 61 N 1.27 0.11 -0.12 3.32 0.01 -0.64 -0.58 113.70 117.07 1je3 s SER 61 Ca 0.08 -1.29 0.02 0.00 1.31 0.00 0.00 55.95 56.08 1je3 s SER 61 Cb -0.18 0.42 -0.00 0.00 0.21 0.00 0.00 66.02 66.46 1je3 s SER 61 CO -0.15 -0.90 -0.20 1.51 0.41 0.00 0.00 173.24 173.91 1je3 s ASP 62 N -3.13 3.38 -0.23 2.44 -4.77 -1.17 -1.90 116.67 111.29 1je3 s ASP 62 Ca 0.35 -0.50 -0.18 0.00 -3.30 0.00 0.00 52.55 48.92 1je3 s ASP 62 Cb 0.05 -1.48 0.06 0.00 -1.09 0.00 0.00 42.92 40.47 1je3 s ASP 62 CO 0.11 0.15 0.60 0.00 0.70 0.00 0.00 175.17 176.73 1je3 h PRO 64 N 5.83 0.00 0.00 0.00 0.13 -2.00 -3.46 132.00 132.51 1je3 h PRO 64 Ca -0.30 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.83 1je3 h PRO 64 Cb 1.18 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.31 1je3 h PRO 64 CO 0.15 0.48 0.00 1.04 -0.23 0.00 0.00 178.00 179.44 1je3 n GLN 65 N -3.34 0.62 -0.02 0.86 1.13 -1.26 -5.04 117.38 110.33 1je3 n GLN 65 Ca 0.01 0.00 0.00 0.00 -1.94 0.00 0.00 57.00 55.07 1je3 n GLN 65 Cb 0.66 0.00 0.00 0.00 0.11 0.00 0.00 30.24 31.01 1je3 n GLN 65 CO 0.00 0.00 0.00 0.45 -1.44 0.00 0.00 177.06 176.07 1je3 n SER 66 N -0.90 0.00 -0.03 1.08 2.88 -1.26 -4.83 113.62 110.57 1je3 n SER 66 Ca 0.00 -1.04 -0.02 0.00 -1.33 0.00 0.00 58.87 56.49 1je3 n SER 66 Cb 0.00 -0.01 -0.07 0.00 -0.75 0.00 0.00 64.21 63.38 1je3 n SER 66 CO 0.00 0.00 0.00 -0.38 -1.23 0.00 0.00 175.04 173.43 1je3 n ILE 67 N 0.00 0.41 0.09 2.46 2.08 -1.26 -4.52 119.36 118.63 1je3 n ILE 67 Ca 0.00 -0.32 0.04 0.00 0.56 0.00 0.00 62.75 63.03 1je3 n ILE 67 Cb 0.51 -0.44 0.21 0.00 -0.75 0.00 0.00 39.64 39.16 1je3 n ILE 67 CO 0.00 0.00 0.00 0.59 0.56 0.00 0.00 176.55 177.70 1je3 n ASN 68 N -2.17 0.20 -4.68 4.38 5.03 -1.26 -4.64 115.26 112.11 1je3 n ASN 68 Ca -0.10 0.45 -0.54 0.00 0.87 0.00 0.00 54.58 55.26 1je3 n ASN 68 Cb 0.62 -0.42 -0.06 0.00 -1.02 0.00 0.00 39.78 38.89 1je3 n ASN 68 CO 0.00 0.00 0.00 0.59 -1.83 0.00 0.00 177.26 176.02 1je3 n ASN 69 N -1.74 2.79 -0.13 6.41 4.13 -1.26 -4.67 115.26 120.79 1je3 n ASN 69 Ca -0.01 0.99 -0.04 0.00 1.68 0.00 0.00 54.58 57.20 1je3 n ASN 69 Cb 0.26 -1.24 0.02 0.00 -1.54 0.00 0.00 39.78 37.29 1je3 n ASN 69 CO 0.00 0.00 0.00 0.40 0.28 0.00 0.00 177.26 177.94 1je3 h ILE 70 N 5.46 0.58 0.00 2.41 1.08 -1.98 0.15 117.51 125.22 1je3 h ILE 70 Ca -0.46 -0.00 -0.00 0.00 -0.39 0.00 0.00 64.86 64.00 1je3 h ILE 70 Cb 1.30 0.58 -0.00 0.00 -3.07 0.00 0.00 36.82 35.63 1je3 h ILE 70 CO 0.96 0.00 -0.02 -0.65 -0.69 0.00 0.00 178.15 177.75 1je3 h PRO 71 N 0.01 0.00 -0.80 2.37 0.11 -1.94 -1.79 132.00 129.96 1je3 h PRO 71 Ca 0.20 0.00 -0.03 0.00 0.11 0.00 0.00 66.00 66.28 1je3 h PRO 71 Cb 0.31 0.00 -0.04 0.00 0.11 0.00 0.00 31.00 31.38 1je3 h PRO 71 CO -0.43 0.02 0.38 1.25 -0.21 0.00 0.00 178.00 179.01 1je3 h LEU 72 N 0.00 1.05 -0.46 2.35 6.46 -0.97 0.58 115.31 124.32 1je3 h LEU 72 Ca -0.00 -0.13 0.01 0.00 -0.12 0.00 0.00 57.88 57.64 1je3 h LEU 72 Cb 0.12 -0.27 -0.02 0.00 -0.73 0.00 0.00 40.66 39.75 1je3 h LEU 72 CO 0.00 0.89 0.29 0.44 -0.62 0.00 0.00 178.44 179.45 1je3 h ASP 73 N 1.14 0.50 0.87 1.25 3.32 -1.22 0.86 116.42 123.14 1je3 h ASP 73 Ca 0.27 -0.01 -0.04 0.00 0.02 0.00 0.00 57.03 57.28 1je3 h ASP 73 Cb 0.13 -0.12 -0.01 0.00 0.22 0.00 0.00 39.33 39.55 1je3 h ASP 73 CO -0.03 0.36 -0.17 0.00 -1.72 0.00 0.00 179.24 177.68 1je3 h ALA 74 N 1.17 1.05 -0.16 3.45 0.00 -1.41 -2.83 119.26 120.53 1je3 h ALA 74 Ca 0.17 -0.16 -0.20 0.00 0.00 0.00 0.00 54.91 54.72 1je3 h ALA 74 Cb -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.71 1je3 h ALA 74 CO -0.05 0.22 -0.71 -0.09 0.00 0.00 0.00 179.25 178.62 1je3 h ARG 75 N 0.00 0.71 0.56 0.00 9.65 0.16 0.21 114.38 125.67 1je3 h ARG 75 Ca -0.00 -0.54 -0.02 0.00 -1.10 0.00 0.00 59.98 58.32 1je3 h ARG 75 Cb 0.66 0.10 -0.02 0.00 -1.39 0.00 0.00 29.97 29.32 1je3 h ARG 75 CO 0.02 1.16 -0.45 -0.97 2.80 0.00 0.00 179.97 182.53 1je3 h ASN 76 N 0.50 -1.18 -0.20 -3.80 -0.00 -0.64 -3.09 115.58 107.16 1je3 h ASN 76 Ca -0.03 0.09 -0.07 0.00 -0.00 0.00 0.00 56.30 56.28 1je3 h ASN 76 Cb 1.32 0.37 -0.00 0.00 -0.00 0.00 0.00 38.32 40.01 1je3 h ASN 76 CO 0.14 -0.64 -0.16 0.45 -0.00 0.00 0.00 177.43 177.22 1je3 h HIS 77 N -0.99 0.55 0.00 0.67 3.86 -1.64 -3.49 115.15 114.11 1je3 h HIS 77 Ca -0.07 -0.16 0.00 0.00 -1.16 0.00 0.00 60.37 58.99 1je3 h HIS 77 Cb 0.83 -0.12 0.00 0.00 1.06 0.00 0.00 27.41 29.18 1je3 h HIS 77 CO -0.18 0.80 0.00 0.41 0.86 0.00 0.00 177.93 179.82 1je3 n GLY 78 N 0.12 1.00 0.00 2.45 0.00 0.53 -5.13 105.19 104.17 1je3 n GLY 78 Ca -0.05 -0.66 0.00 0.00 0.00 0.00 0.00 46.02 45.31 1je3 n GLY 78 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1je3 n TYR 79 N 0.00 0.00 0.00 1.61 4.19 -0.02 -4.99 117.16 117.95 1je3 n TYR 79 Ca 0.00 0.00 0.00 0.00 3.31 0.00 0.00 57.90 61.21 1je3 n TYR 79 Cb 0.00 0.00 0.00 0.00 0.49 0.00 0.00 39.34 39.83 1je3 n TYR 79 CO 0.00 0.00 0.00 2.41 0.91 0.00 0.00 176.86 180.18 1je3 n THR 80 N 0.00 0.00 -4.21 2.97 -1.04 -1.26 -5.00 114.28 105.74 1je3 n THR 80 Ca 0.00 0.37 -0.27 0.00 -2.04 0.00 0.00 64.05 62.10 1je3 n THR 80 Cb 0.00 -1.34 -0.17 0.00 -1.82 0.00 0.00 70.33 67.01 1je3 n THR 80 CO 0.00 0.00 0.00 -0.69 -0.64 0.00 0.00 175.07 173.74 1je3 s VAL 81 N -0.73 1.23 -0.32 12.58 1.01 -0.52 -5.01 120.40 128.64 1je3 s VAL 81 Ca 0.00 -0.46 0.02 0.00 0.00 0.00 0.00 61.98 61.54 1je3 s VAL 81 Cb 0.00 -1.18 0.09 0.00 0.00 0.00 0.00 36.38 35.30 1je3 s VAL 81 CO 0.00 0.39 0.04 -0.76 0.00 0.00 0.00 175.10 174.77 1je3 s LEU 82 N 1.26 3.86 0.21 3.92 2.01 -1.26 -2.10 118.68 126.58 1je3 s LEU 82 Ca -0.02 -1.89 0.09 0.00 0.01 0.00 0.00 54.13 52.32 1je3 s LEU 82 Cb -0.14 -1.40 -0.05 0.00 0.01 0.00 0.00 46.19 44.62 1je3 s LEU 82 CO -0.04 -0.36 -0.18 -0.62 1.01 0.00 0.00 176.35 176.16 1je3 s ASP 83 N 1.13 2.94 0.24 2.29 2.15 -0.70 -5.04 116.67 119.68 1je3 s ASP 83 Ca 0.08 -0.97 0.01 0.00 0.43 0.00 0.00 52.55 52.10 1je3 s ASP 83 Cb -0.19 -0.19 -0.04 0.00 -0.30 0.00 0.00 42.92 42.20 1je3 s ASP 83 CO -0.12 -0.06 0.15 0.27 -0.17 0.00 0.00 175.17 175.25 1je3 s ILE 84 N -2.51 0.11 0.07 4.11 -0.00 -1.26 -0.84 121.20 120.88 1je3 s ILE 84 Ca 0.23 -2.00 -0.19 0.00 -0.00 0.00 0.00 60.65 58.69 1je3 s ILE 84 Cb -0.04 -2.52 0.04 0.00 -0.00 0.00 0.00 42.46 39.95 1je3 s ILE 84 CO 0.09 0.00 0.44 -1.10 -0.00 0.00 0.00 174.94 174.38 1je3 s GLN 85 N -3.99 1.00 0.06 0.37 -0.21 0.98 -4.94 119.66 112.93 1je3 s GLN 85 Ca 0.39 -0.43 0.02 0.00 0.02 0.00 0.00 55.36 55.36 1je3 s GLN 85 Cb 0.06 0.45 -0.03 0.00 1.00 0.00 0.00 33.01 34.49 1je3 s GLN 85 CO 0.15 -0.37 -0.08 1.14 -2.12 0.00 0.00 175.29 174.02 1je3 s GLN 86 N -2.87 0.61 0.00 2.91 -2.07 -1.26 -1.55 119.66 115.43 1je3 s GLN 86 Ca -0.03 -0.91 0.00 0.00 -1.82 0.00 0.00 55.36 52.60 1je3 s GLN 86 Cb -0.00 -0.28 0.00 0.00 -1.09 0.00 0.00 33.01 31.64 1je3 s GLN 86 CO -0.05 0.04 0.00 -3.47 -1.32 0.00 0.00 175.29 170.48 1je3 n ASP 87 N 1.08 0.00 0.00 12.60 -0.08 -1.21 -5.00 116.55 123.94 1je3 n ASP 87 Ca -0.20 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.08 1je3 n ASP 87 Cb 0.56 0.00 0.00 0.00 2.34 0.00 0.00 41.12 44.02 1je3 n ASP 87 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1je3 n GLY 88 N 3.53 2.81 0.00 0.27 0.00 -1.26 -4.93 105.19 105.61 1je3 n GLY 88 Ca 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 46.02 45.62 1je3 n GLY 88 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1je3 n PRO 89 N 0.00 0.79 -4.23 1.61 -0.02 -1.26 -4.78 135.00 127.12 1je3 n PRO 89 Ca 0.00 0.00 -0.13 0.00 -2.02 0.00 0.00 63.50 61.35 1je3 n PRO 89 Cb 0.00 -1.00 -0.10 0.00 -0.02 0.00 0.00 33.50 32.38 1je3 n PRO 89 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 1je3 s THR 90 N -2.00 0.10 -0.15 3.45 -4.23 -1.26 -4.87 115.64 106.68 1je3 s THR 90 Ca 0.00 -2.00 -0.12 0.00 -1.18 0.00 0.00 61.69 58.39 1je3 s THR 90 Cb 0.00 -2.52 0.04 0.00 1.34 0.00 0.00 72.50 71.36 1je3 s THR 90 CO 0.00 0.00 0.39 -0.51 -0.54 0.00 0.00 174.62 173.96 1je3 s ILE 91 N -4.03 -0.01 -0.01 2.99 2.07 -0.80 -3.30 121.20 118.11 1je3 s ILE 91 Ca 0.39 0.03 0.05 0.00 -1.41 0.00 0.00 60.65 59.71 1je3 s ILE 91 Cb 0.07 -0.56 -0.01 0.00 0.13 0.00 0.00 42.46 42.08 1je3 s ILE 91 CO 0.13 0.01 -0.16 0.00 -1.91 0.00 0.00 174.94 173.02 1je3 s ARG 92 N 0.57 1.26 0.32 3.50 1.70 -0.60 -1.62 118.95 124.09 1je3 s ARG 92 Ca -0.03 -0.58 0.07 0.00 -0.47 0.00 0.00 55.73 54.72 1je3 s ARG 92 Cb -0.05 -1.23 -0.06 0.00 -0.57 0.00 0.00 34.95 33.04 1je3 s ARG 92 CO -0.03 0.33 -0.04 0.71 -1.08 0.00 0.00 175.30 175.19 1je3 s TYR 93 N -0.40 2.16 -0.12 5.89 2.02 0.38 -0.02 117.35 127.25 1je3 s TYR 93 Ca 0.06 -0.67 -0.22 0.00 -0.37 0.00 0.00 57.07 55.87 1je3 s TYR 93 Cb -0.06 -1.30 0.05 0.00 -0.40 0.00 0.00 41.96 40.25 1je3 s TYR 93 CO -0.00 0.35 0.54 -0.48 -1.57 0.00 0.00 175.55 174.39 1je3 s LEU 94 N -3.53 -0.06 0.08 -1.29 2.34 -0.02 -1.01 118.68 115.18 1je3 s LEU 94 Ca 0.32 0.79 0.06 0.00 0.06 0.00 0.00 54.13 55.36 1je3 s LEU 94 Cb 0.05 1.94 -0.03 0.00 -0.56 0.00 0.00 46.19 47.59 1je3 s LEU 94 CO 0.14 -0.36 -0.16 0.27 -1.06 0.00 0.00 176.35 175.19 1je3 s ILE 95 N -0.45 1.26 0.04 1.48 -5.25 -0.09 -1.72 121.20 116.47 1je3 s ILE 95 Ca -0.06 -1.33 -0.04 0.00 -0.99 0.00 0.00 60.65 58.22 1je3 s ILE 95 Cb -0.03 -1.18 -0.02 0.00 2.95 0.00 0.00 42.46 44.18 1je3 s ILE 95 CO 0.04 -0.16 0.07 0.00 -1.79 0.00 0.00 174.94 173.10 1je3 s GLN 96 N -1.72 0.59 0.00 0.37 -2.07 -0.89 -0.30 119.66 115.64 1je3 s GLN 96 Ca 0.00 -0.85 0.00 0.00 -1.82 0.00 0.00 55.36 52.69 1je3 s GLN 96 Cb -0.10 0.23 0.00 0.00 -1.09 0.00 0.00 33.01 32.05 1je3 s GLN 96 CO 0.03 -0.14 0.13 1.17 -1.32 0.00 0.00 175.29 175.16