#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1je3 n GLY 2 N 0.00 -0.16 3.62 -5.12 0.00 -1.26 -4.95 105.19 97.33 1je3 n GLY 2 Ca 0.00 -0.36 -0.40 0.00 0.00 0.00 0.00 46.02 45.25 1je3 n GLY 2 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1je3 s SER 3 N -1.19 6.55 -0.30 1.61 0.15 -1.26 -5.04 113.70 114.23 1je3 s SER 3 Ca 0.14 0.68 -0.02 0.00 0.70 0.00 0.00 55.95 57.45 1je3 s SER 3 Cb 0.10 -2.33 0.05 0.00 -1.71 0.00 0.00 66.02 62.14 1je3 s SER 3 CO 0.20 -0.36 0.01 -0.55 1.20 0.00 0.00 173.24 173.74 1je3 s SER 4 N 1.48 4.90 -0.29 5.45 0.15 -1.26 -4.95 113.70 119.17 1je3 s SER 4 Ca 0.25 -1.32 0.19 0.00 0.70 0.00 0.00 55.95 55.78 1je3 s SER 4 Cb -0.16 -1.71 0.48 0.00 -1.71 0.00 0.00 66.02 62.93 1je3 s SER 4 CO 0.09 -0.27 1.06 0.00 1.20 0.00 0.00 173.24 175.31 1je3 n HIS 5 N 4.61 1.41 -3.88 3.44 -0.00 -1.26 -5.02 115.22 114.52 1je3 n HIS 5 Ca -0.13 -2.43 -0.33 0.00 -0.00 0.00 0.00 57.72 54.84 1je3 n HIS 5 Cb 0.43 -0.29 -0.13 0.00 -0.00 0.00 0.00 29.99 30.01 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 -3.53 3.49 -0.18 -1.40 3.76 -1.26 -5.07 115.29 111.10 1je3 s HIS 6 Ca 0.29 -2.86 0.01 0.00 -0.15 0.00 0.00 55.06 52.35 1je3 s HIS 6 Cb 0.38 -3.02 0.02 0.00 1.11 0.00 0.00 32.58 31.07 1je3 s HIS 6 CO -0.01 -0.87 -0.20 -1.01 -0.85 0.00 0.00 174.74 171.80 1je3 s HIS 7 N 0.42 2.79 0.56 1.40 4.02 -1.26 -5.12 115.29 118.10 1je3 s HIS 7 Ca 0.13 -1.66 0.05 0.00 1.02 0.00 0.00 55.06 54.60 1je3 s HIS 7 Cb -0.22 -1.92 0.04 0.00 -1.02 0.00 0.00 32.58 29.46 1je3 s HIS 7 CO -0.04 -0.81 0.38 -3.38 1.02 0.00 0.00 174.74 171.91 1je3 s HIS 8 N 1.29 1.51 -0.62 1.40 0.00 -1.26 -5.02 115.29 112.59 1je3 s HIS 8 Ca 0.05 -0.90 -0.26 0.00 -3.00 0.00 0.00 55.06 50.95 1je3 s HIS 8 Cb -0.13 -1.86 -0.07 0.00 -4.00 0.00 0.00 32.58 26.51 1je3 s HIS 8 CO -0.13 -0.47 2.27 -1.01 -1.00 0.00 0.00 174.74 174.40 1je3 s HIS 9 N -2.82 1.26 0.61 0.38 0.09 -1.26 -4.94 115.29 108.61 1je3 s HIS 9 Ca 0.29 1.44 -0.04 0.00 -0.00 0.00 0.00 55.06 56.76 1je3 s HIS 9 Cb -0.02 -3.68 0.03 0.00 -0.00 0.00 0.00 32.58 28.91 1je3 s HIS 9 CO 0.19 -2.20 0.89 -1.01 -0.00 0.00 0.00 174.74 172.61 1je3 s HIS 10 N 12.07 3.05 -0.04 1.40 4.02 -1.26 -5.04 115.29 129.49 1je3 s HIS 10 Ca 0.88 0.40 -0.18 0.00 1.02 0.00 0.00 55.06 57.18 1je3 s HIS 10 Cb -0.14 -2.86 -0.12 0.00 -1.02 0.00 0.00 32.58 28.44 1je3 s HIS 10 CO 0.18 -0.99 0.76 0.66 1.02 0.00 0.00 174.74 176.37 1je3 h SER 11 N -0.21 -0.35 -2.92 1.40 4.64 -2.08 -3.43 113.55 110.60 1je3 h SER 11 Ca -0.44 -0.14 -0.55 0.00 -0.47 0.00 0.00 61.79 60.19 1je3 h SER 11 Cb 1.29 0.09 -0.40 0.00 -0.31 0.00 0.00 62.40 63.07 1je3 h SER 11 CO 0.58 0.12 -0.77 -0.44 -0.87 0.00 0.00 176.83 175.46 1je3 s SER 12 N -5.14 3.71 -1.02 4.97 0.01 -1.26 -5.06 113.70 109.91 1je3 s SER 12 Ca -0.10 -1.42 -0.04 0.00 1.31 0.00 0.00 55.95 55.69 1je3 s SER 12 Cb 0.01 -0.53 0.28 0.00 0.21 0.00 0.00 66.02 65.99 1je3 s SER 12 CO 0.35 -0.43 1.19 0.61 0.41 0.00 0.00 173.24 175.37 1je3 n GLY 13 N 5.09 4.71 3.75 3.44 0.00 -1.26 -5.04 105.19 115.89 1je3 n GLY 13 Ca -0.04 -2.65 -0.40 0.00 0.00 0.00 0.00 46.02 42.93 1je3 n GLY 13 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1je3 s LEU 14 N -2.13 4.55 -0.32 0.99 1.43 -1.26 -5.05 118.68 116.89 1je3 s LEU 14 Ca 0.31 1.67 0.03 0.00 -1.03 0.00 0.00 54.13 55.11 1je3 s LEU 14 Cb -0.00 -3.39 0.09 0.00 0.03 0.00 0.00 46.19 42.93 1je3 s LEU 14 CO 0.01 0.10 0.03 -0.69 0.23 0.00 0.00 176.35 176.03 1je3 s VAL 15 N -0.64 1.91 -1.84 -1.59 1.01 -1.26 -4.96 120.40 113.03 1je3 s VAL 15 Ca 0.39 -1.97 0.29 0.00 0.00 0.00 0.00 61.98 60.70 1je3 s VAL 15 Cb -0.23 -2.35 0.75 0.00 0.00 0.00 0.00 36.38 34.55 1je3 s VAL 15 CO 0.27 -0.51 2.07 -0.81 0.00 0.00 0.00 175.10 176.12 1je3 n PRO 16 N 4.43 0.78 -0.29 2.72 -0.04 -1.26 -3.31 135.00 138.03 1je3 n PRO 16 Ca -0.01 0.01 0.04 0.00 -0.04 0.00 0.00 63.50 63.50 1je3 n PRO 16 Cb 0.42 -1.50 0.15 0.00 -0.04 0.00 0.00 33.50 32.54 1je3 n PRO 16 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 1je3 n ARG 17 N -1.08 2.27 0.00 0.54 1.74 -1.26 -3.91 116.66 114.96 1je3 n ARG 17 Ca 0.20 -1.22 0.00 0.00 -0.77 0.00 0.00 57.85 56.06 1je3 n ARG 17 Cb 0.14 -1.60 0.00 0.00 -1.02 0.00 0.00 32.46 29.97 1je3 n ARG 17 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1je3 n GLY 18 N 0.53 0.00 3.95 -0.13 0.00 -1.21 -5.09 105.19 103.24 1je3 n GLY 18 Ca 0.11 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.89 1je3 n GLY 18 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1je3 s SER 19 N -2.78 5.14 0.40 1.61 0.15 -1.25 -5.10 113.70 111.87 1je3 s SER 19 Ca 0.00 0.30 0.01 0.00 0.70 0.00 0.00 55.95 56.96 1je3 s SER 19 Cb 0.00 -1.12 -0.01 0.00 -1.71 0.00 0.00 66.02 63.18 1je3 s SER 19 CO 0.00 -1.31 0.61 -1.00 1.20 0.00 0.00 173.24 172.73 1je3 s HIS 20 N -2.99 3.28 -0.81 3.44 0.09 -1.26 -5.00 115.29 112.03 1je3 s HIS 20 Ca 0.58 0.19 0.23 0.00 -0.00 0.00 0.00 55.06 56.06 1je3 s HIS 20 Cb -0.11 -2.15 0.16 0.00 -0.00 0.00 0.00 32.58 30.49 1je3 s HIS 20 CO 0.42 -0.18 1.15 0.00 -0.00 0.00 0.00 174.74 176.13 1je3 n MET 21 N -1.93 0.14 -0.51 1.40 0.00 -1.26 -4.93 117.12 110.03 1je3 n MET 21 Ca -0.01 0.00 -0.07 0.00 0.00 0.00 0.00 57.70 57.63 1je3 n MET 21 Cb 0.57 -1.55 0.05 0.00 0.00 0.00 0.00 33.22 32.29 1je3 n MET 21 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 175.97 176.33 1je3 n LYS 22 N -1.74 -0.25 -4.14 3.17 2.85 -1.26 -5.11 118.16 111.68 1je3 n LYS 22 Ca 0.04 -0.51 -0.15 0.00 -1.05 0.00 0.00 58.31 56.63 1je3 n LYS 22 Cb 0.38 -0.32 -0.12 0.00 -0.65 0.00 0.00 35.03 34.33 1je3 n LYS 22 CO 0.00 0.00 0.00 1.21 -0.05 0.00 0.00 177.40 178.56 1je3 s ASN 23 N -2.15 1.05 -0.14 -5.58 2.47 -1.26 -5.10 114.94 104.21 1je3 s ASN 23 Ca 0.18 -0.46 -0.01 0.00 0.42 0.00 0.00 52.86 53.00 1je3 s ASN 23 Cb -0.01 -0.02 0.04 0.00 -1.45 0.00 0.00 41.25 39.81 1je3 s ASN 23 CO 0.13 -0.10 -0.05 -0.63 -3.72 0.00 0.00 177.10 172.73 1je3 s ILE 24 N -1.04 0.96 -0.01 -5.21 1.09 -1.26 -3.71 121.20 112.02 1je3 s ILE 24 Ca -0.05 -0.44 -0.24 0.00 -1.10 0.00 0.00 60.65 58.82 1je3 s ILE 24 Cb -0.08 -1.12 -0.16 0.00 -1.06 0.00 0.00 42.46 40.04 1je3 s ILE 24 CO 0.01 0.19 1.13 0.58 -0.10 0.00 0.00 174.94 176.74 1je3 h VAL 25 N 6.33 0.66 -3.20 2.92 2.07 -1.83 -3.48 116.25 119.72 1je3 h VAL 25 Ca -0.25 -0.69 -0.47 0.00 0.82 0.00 0.00 66.70 66.11 1je3 h VAL 25 Cb 1.12 1.00 0.04 0.00 -1.52 0.00 0.00 31.29 31.93 1je3 h VAL 25 CO 0.38 0.13 0.04 -2.16 0.02 0.00 0.00 177.57 175.98 1je3 s PRO 26 N -4.35 3.01 0.00 1.57 0.04 -1.26 -5.08 135.00 128.93 1je3 s PRO 26 Ca -0.14 -0.24 0.00 0.00 0.04 0.00 0.00 61.00 60.67 1je3 s PRO 26 Cb 0.02 -2.42 0.00 0.00 0.04 0.00 0.00 34.50 32.14 1je3 s PRO 26 CO 0.51 -0.48 0.01 -3.47 0.04 0.00 0.00 177.00 173.62 1je3 n ASP 27 N -2.33 0.00 -4.23 6.66 2.03 0.17 -4.85 116.55 114.01 1je3 n ASP 27 Ca 0.03 0.01 -0.13 0.00 0.52 0.00 0.00 54.79 55.22 1je3 n ASP 27 Cb 0.58 0.00 -0.10 0.00 -0.72 0.00 0.00 41.12 40.87 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 -0.02 1.18 -0.24 -0.67 5.04 -1.18 -5.01 117.35 116.45 1je3 s TYR 28 Ca 0.00 -1.15 -0.02 0.00 -2.44 0.00 0.00 57.07 53.46 1je3 s TYR 28 Cb 0.00 -0.67 0.08 0.00 0.35 0.00 0.00 41.96 41.72 1je3 s TYR 28 CO 0.00 -0.36 0.06 -0.98 -1.34 0.00 0.00 175.55 172.93 1je3 s ARG 29 N -4.00 0.61 -1.01 4.97 1.70 -1.26 -1.38 118.95 118.58 1je3 s ARG 29 Ca 0.28 -0.61 -0.07 0.00 -0.47 0.00 0.00 55.73 54.86 1je3 s ARG 29 Cb 0.07 -1.96 0.25 0.00 -0.57 0.00 0.00 34.95 32.74 1je3 s ARG 29 CO 0.06 -0.79 0.96 -1.17 -1.08 0.00 0.00 175.30 173.29 1je3 s LEU 30 N 1.82 6.09 -0.98 -1.89 1.98 0.24 -4.94 118.68 121.00 1je3 s LEU 30 Ca 0.03 -3.56 -0.01 0.00 -2.89 0.00 0.00 54.13 47.70 1je3 s LEU 30 Cb -0.17 -2.10 0.31 0.00 0.66 0.00 0.00 46.19 44.89 1je3 s LEU 30 CO -0.16 -0.27 1.46 0.47 -1.89 0.00 0.00 176.35 175.95 1je3 n ASP 31 N 2.69 6.25 0.00 3.68 8.00 -1.26 0.26 116.55 136.17 1je3 n ASP 31 Ca 0.22 -3.51 0.00 0.00 0.71 0.00 0.00 54.79 52.21 1je3 n ASP 31 Cb 0.39 -1.13 0.00 0.00 -0.02 0.00 0.00 41.12 40.36 1je3 n ASP 31 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04 1je3 n MET 32 N 0.80 0.00 -4.12 -1.24 2.81 0.29 -4.83 117.12 110.83 1je3 n MET 32 Ca 0.32 0.00 -0.15 0.00 -1.81 0.00 0.00 57.70 56.06 1je3 n MET 32 Cb 0.32 0.00 -0.12 0.00 -0.71 0.00 0.00 33.22 32.72 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 1.58 0.70 -0.91 2.03 1.01 -1.26 -2.73 120.40 120.82 1je3 s VAL 33 Ca 0.00 -1.05 -0.08 0.00 0.00 0.00 0.00 61.98 60.85 1je3 s VAL 33 Cb 0.00 -0.72 -0.13 0.00 0.00 0.00 0.00 36.38 35.53 1je3 s VAL 33 CO 0.00 -0.27 3.16 0.61 0.00 0.00 0.00 175.10 178.59 1je3 n GLY 34 N 1.58 3.87 3.86 4.51 0.00 -1.20 -4.78 105.19 113.02 1je3 n GLY 34 Ca -0.21 -1.46 -0.31 0.00 0.00 0.00 0.00 46.02 44.03 1je3 n GLY 34 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1je3 s GLU 35 N 1.20 3.62 -0.18 1.61 -1.05 -1.26 -4.75 118.70 117.89 1je3 s GLU 35 Ca 0.67 0.80 0.08 0.00 -0.15 0.00 0.00 54.97 56.37 1je3 s GLU 35 Cb 0.25 -2.08 0.53 0.00 -0.44 0.00 0.00 34.13 32.39 1je3 s GLU 35 CO -0.05 -0.55 1.38 -0.35 0.95 0.00 0.00 175.26 176.64 1je3 n PRO 36 N -2.56 3.35 -3.09 -4.83 -0.04 -1.26 -4.90 135.00 121.66 1je3 n PRO 36 Ca 0.06 -2.09 -0.33 0.00 -0.04 0.00 0.00 63.50 61.11 1je3 n PRO 36 Cb 0.54 -1.98 -0.06 0.00 -0.04 0.00 0.00 33.50 31.96 1je3 n PRO 36 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1je3 n PRO 38 N -0.35 2.97 0.04 0.00 -0.04 -1.26 -4.07 135.00 132.28 1je3 n PRO 38 Ca 0.04 -2.39 0.00 0.00 -0.04 0.00 0.00 63.50 61.11 1je3 n PRO 38 Cb 0.53 -3.09 0.00 0.00 -0.04 0.00 0.00 33.50 30.90 1je3 n PRO 38 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1je3 n TYR 39 N 5.42 -0.79 0.00 0.54 4.02 -1.26 -4.89 117.16 120.20 1je3 n TYR 39 Ca 0.59 0.14 0.00 0.00 -0.01 0.00 0.00 57.90 58.62 1je3 n TYR 39 Cb 0.34 0.54 0.00 0.00 -0.02 0.00 0.00 39.34 40.20 1je3 n TYR 39 CO 0.00 0.00 0.00 -0.35 -1.01 0.00 0.00 176.86 175.50 1je3 n PRO 40 N -2.78 0.00 0.00 -0.72 -0.04 -1.26 -3.50 135.00 126.70 1je3 n PRO 40 Ca 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 1je3 n PRO 40 Cb 0.00 -0.67 0.00 0.00 -0.04 0.00 0.00 33.50 32.79 1je3 n PRO 40 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1je3 n ALA 41 N -1.89 1.16 -0.39 0.55 0.00 -1.26 -3.09 120.51 115.60 1je3 n ALA 41 Ca 0.00 0.00 0.31 0.00 0.00 0.00 0.00 53.44 53.75 1je3 n ALA 41 Cb 0.00 -0.84 0.60 0.00 0.00 0.00 0.00 19.45 19.21 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 0.31 -0.05 0.00 2.07 -1.90 0.28 116.25 116.96 1je3 h VAL 42 Ca 0.00 -0.07 -0.08 0.00 0.82 0.00 0.00 66.70 67.37 1je3 h VAL 42 Cb 0.04 0.09 0.00 0.00 -1.52 0.00 0.00 31.29 29.90 1je3 h VAL 42 CO 0.00 0.04 -0.27 0.00 0.02 0.00 0.00 177.57 177.35 1je3 h ALA 43 N 1.58 0.10 -0.67 1.67 0.00 -1.79 -3.13 119.26 117.02 1je3 h ALA 43 Ca 0.71 -0.43 0.14 0.00 0.00 0.00 0.00 54.91 55.33 1je3 h ALA 43 Cb 2.12 -0.00 -0.11 0.00 0.00 0.00 0.00 17.79 19.80 1je3 h ALA 43 CO -0.32 0.13 0.09 1.15 0.00 0.00 0.00 179.25 180.30 1je3 h THR 44 N -0.26 0.51 0.62 0.00 2.02 -0.73 0.39 112.91 115.46 1je3 h THR 44 Ca -0.02 -0.07 -0.03 0.00 0.77 0.00 0.00 66.41 67.06 1je3 h THR 44 Cb 0.94 0.29 0.01 0.00 -1.74 0.00 0.00 68.15 67.65 1je3 h THR 44 CO 0.06 0.04 -0.30 -0.07 0.37 0.00 0.00 175.52 175.61 1je3 h LEU 45 N 0.20 -0.71 -0.13 2.58 3.38 -1.49 -2.56 115.31 116.58 1je3 h LEU 45 Ca 0.37 -0.02 0.00 0.00 0.09 0.00 0.00 57.88 58.32 1je3 h LEU 45 Cb 0.61 0.18 0.00 0.00 0.09 0.00 0.00 40.66 41.54 1je3 h LEU 45 CO -0.51 -0.40 0.00 -0.62 0.09 0.00 0.00 178.44 177.00 1je3 n GLU 46 N -5.39 0.02 -0.02 1.13 -0.58 -0.99 -1.99 120.64 112.82 1je3 n GLU 46 Ca -0.12 0.40 -0.18 0.00 -0.42 0.00 0.00 57.16 56.84 1je3 n GLU 46 Cb 0.36 -1.55 -0.08 0.00 -0.57 0.00 0.00 31.44 29.60 1je3 n GLU 46 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1je3 h ALA 47 N 2.22 0.28 -0.54 0.62 0.00 0.19 -3.12 119.26 118.91 1je3 h ALA 47 Ca 0.00 -0.60 0.10 0.00 0.00 0.00 0.00 54.91 54.41 1je3 h ALA 47 Cb 0.13 -0.01 -0.08 0.00 0.00 0.00 0.00 17.79 17.83 1je3 h ALA 47 CO 0.00 0.65 0.07 1.98 0.00 0.00 0.00 179.25 181.95 1je3 h MET 48 N 0.49 0.19 0.09 0.00 1.85 -1.30 0.18 114.93 116.42 1je3 h MET 48 Ca -0.06 -0.01 -0.00 0.00 -0.61 0.00 0.00 59.70 59.02 1je3 h MET 48 Cb 1.41 -0.04 0.00 0.00 0.43 0.00 0.00 31.60 33.40 1je3 h MET 48 CO 0.16 0.12 -0.04 -1.00 -0.40 0.00 0.00 176.91 175.75 1je3 h PRO 49 N 0.19 -0.12 -0.28 0.39 0.13 -1.73 -2.98 132.00 127.61 1je3 h PRO 49 Ca 0.28 0.01 0.00 0.00 -0.87 0.00 0.00 66.00 65.42 1je3 h PRO 49 Cb 0.41 0.03 0.00 0.00 0.13 0.00 0.00 31.00 31.57 1je3 h PRO 49 CO -0.40 0.33 0.00 1.04 -0.23 0.00 0.00 178.00 178.74 1je3 n GLN 50 N -4.92 0.66 -1.10 0.86 6.02 -1.09 -4.89 117.38 112.92 1je3 n GLN 50 Ca -0.09 0.00 -0.36 0.00 -0.01 0.00 0.00 57.00 56.54 1je3 n GLN 50 Cb 0.26 -1.14 0.06 0.00 1.02 0.00 0.00 30.24 30.44 1je3 n GLN 50 CO 0.00 0.00 0.00 1.47 -1.01 0.00 0.00 177.06 177.52 1je3 n LEU 51 N -0.21 -2.18 0.00 1.08 -0.00 0.61 -5.00 117.00 111.30 1je3 n LEU 51 Ca 0.00 0.43 0.00 0.00 -0.00 0.00 0.00 56.01 56.44 1je3 n LEU 51 Cb 0.07 -1.02 0.00 0.00 -0.00 0.00 0.00 43.42 42.47 1je3 n LEU 51 CO 0.00 -4.37 0.00 0.29 -0.00 0.00 0.00 177.39 173.31 1je3 n LYS 52 N 0.43 2.15 -0.89 1.47 4.76 -1.26 -5.02 118.16 119.80 1je3 n LYS 52 Ca 0.06 0.00 -0.15 0.00 -2.87 0.00 0.00 58.31 55.34 1je3 n LYS 52 Cb 0.52 0.00 0.02 0.00 -1.84 0.00 0.00 35.03 33.73 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 1.75 0.00 1.97 5.02 -1.26 -4.75 118.16 120.89 1je3 n LYS 53 Ca 0.00 -1.42 0.00 0.00 -2.02 0.00 0.00 58.31 54.87 1je3 n LYS 53 Cb 0.00 -1.58 0.00 0.00 -0.02 0.00 0.00 35.03 33.43 1je3 n LYS 53 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1je3 n GLY 54 N 0.55 3.13 2.40 0.72 0.00 -1.26 -4.94 105.19 105.79 1je3 n GLY 54 Ca 0.28 -0.60 -0.16 0.00 0.00 0.00 0.00 46.02 45.53 1je3 n GLY 54 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1je3 n GLU 55 N 0.00 0.48 -3.51 1.61 0.28 -1.24 -3.81 120.64 114.45 1je3 n GLU 55 Ca 0.00 -2.48 -0.16 0.00 -0.16 0.00 0.00 57.16 54.36 1je3 n GLU 55 Cb 0.00 1.69 -0.05 0.00 1.43 0.00 0.00 31.44 34.51 1je3 n GLU 55 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 177.13 177.39 1je3 s ILE 56 N -2.83 0.00 0.19 3.84 1.01 -1.26 -0.43 121.20 121.72 1je3 s ILE 56 Ca 0.22 0.00 0.07 0.00 0.00 0.00 0.00 60.65 60.95 1je3 s ILE 56 Cb 0.01 -1.00 -0.05 0.00 0.01 0.00 0.00 42.46 41.44 1je3 s ILE 56 CO 0.16 0.00 -0.14 -0.22 0.00 0.00 0.00 174.94 174.73 1je3 s LEU 57 N -1.50 2.53 -0.22 2.97 2.96 0.82 0.46 118.68 126.70 1je3 s LEU 57 Ca -0.08 -0.98 -0.04 0.00 -0.22 0.00 0.00 54.13 52.82 1je3 s LEU 57 Cb -0.00 -0.66 0.10 0.00 0.50 0.00 0.00 46.19 46.13 1je3 s LEU 57 CO 0.05 -0.16 0.21 -1.61 -1.32 0.00 0.00 176.35 173.51 1je3 s GLU 58 N -3.47 0.19 -0.26 1.98 2.02 -0.48 -3.13 118.70 115.56 1je3 s GLU 58 Ca 0.20 0.06 0.00 0.00 0.02 0.00 0.00 54.97 55.25 1je3 s GLU 58 Cb -0.01 -1.21 0.04 0.00 0.10 0.00 0.00 34.13 33.05 1je3 s GLU 58 CO 0.06 -0.74 -0.08 0.08 0.02 0.00 0.00 175.26 174.59 1je3 s VAL 59 N 2.29 2.52 -0.45 2.63 1.01 0.56 0.81 120.40 129.78 1je3 s VAL 59 Ca 0.07 -1.34 0.03 0.00 0.00 0.00 0.00 61.98 60.74 1je3 s VAL 59 Cb -0.16 -2.37 0.12 0.00 0.00 0.00 0.00 36.38 33.97 1je3 s VAL 59 CO -0.17 0.08 0.19 -0.69 0.00 0.00 0.00 175.10 174.52 1je3 s VAL 60 N 1.22 2.65 0.38 2.92 1.01 0.14 -0.05 120.40 128.66 1je3 s VAL 60 Ca -0.04 -2.81 0.04 0.00 0.00 0.00 0.00 61.98 59.18 1je3 s VAL 60 Cb -0.18 -2.87 -0.06 0.00 0.00 0.00 0.00 36.38 33.27 1je3 s VAL 60 CO -0.05 -0.72 0.05 -0.94 0.00 0.00 0.00 175.10 173.44 1je3 s SER 61 N 0.45 2.98 -0.17 3.32 1.04 -0.75 -0.54 113.70 120.02 1je3 s SER 61 Ca 0.14 -1.44 0.01 0.00 0.48 0.00 0.00 55.95 55.13 1je3 s SER 61 Cb -0.22 -0.03 0.01 0.00 0.10 0.00 0.00 66.02 65.87 1je3 s SER 61 CO -0.04 -0.63 -0.17 -0.62 0.98 0.00 0.00 173.24 172.76 1je3 s ASP 62 N -3.60 3.41 -0.13 7.02 -1.08 -1.11 -2.13 116.67 119.06 1je3 s ASP 62 Ca 0.32 -0.56 -0.07 0.00 -0.52 0.00 0.00 52.55 51.72 1je3 s ASP 62 Cb 0.08 -1.53 0.05 0.00 -1.46 0.00 0.00 42.92 40.06 1je3 s ASP 62 CO 0.15 0.04 0.30 0.00 0.52 0.00 0.00 175.17 176.18 1je3 n PRO 64 N 4.08 0.11 -0.62 0.00 -0.04 -1.26 -4.81 135.00 132.45 1je3 n PRO 64 Ca -0.23 0.08 0.00 0.00 -0.04 0.00 0.00 63.50 63.30 1je3 n PRO 64 Cb 0.54 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.50 1je3 n PRO 64 CO 0.00 0.00 0.00 1.04 -0.04 0.00 0.00 175.50 176.50 1je3 n GLN 65 N -1.43 1.35 -0.02 0.54 6.02 -1.26 -5.06 117.38 117.51 1je3 n GLN 65 Ca 0.08 0.00 -0.01 0.00 -0.01 0.00 0.00 57.00 57.06 1je3 n GLN 65 Cb 0.25 0.00 -0.05 0.00 1.02 0.00 0.00 30.24 31.47 1je3 n GLN 65 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 177.06 176.50 1je3 n SER 66 N -2.20 3.60 -4.68 1.08 2.88 -1.26 -4.99 113.62 108.04 1je3 n SER 66 Ca 0.00 0.00 -0.42 0.00 -1.33 0.00 0.00 58.87 57.12 1je3 n SER 66 Cb 0.00 0.89 -0.03 0.00 -0.75 0.00 0.00 64.21 64.32 1je3 n SER 66 CO 0.00 0.00 0.00 -0.63 -1.23 0.00 0.00 175.04 173.18 1je3 s ILE 67 N -2.25 3.38 -0.11 2.46 1.01 -1.26 -4.98 121.20 119.44 1je3 s ILE 67 Ca -0.03 0.70 -0.18 0.00 0.00 0.00 0.00 60.65 61.14 1je3 s ILE 67 Cb 0.03 -3.45 -0.04 0.00 0.01 0.00 0.00 42.46 39.00 1je3 s ILE 67 CO 0.24 -0.02 0.48 0.20 0.00 0.00 0.00 174.94 175.84 1je3 s ASN 68 N 2.62 6.70 0.00 3.58 0.02 -1.26 -5.02 114.94 121.57 1je3 s ASN 68 Ca 0.71 0.83 0.00 0.00 -1.02 0.00 0.00 52.86 53.38 1je3 s ASN 68 Cb -0.36 -2.29 0.00 0.00 0.02 0.00 0.00 41.25 38.63 1je3 s ASN 68 CO 0.30 0.01 0.36 -3.20 0.02 0.00 0.00 177.10 174.60 1je3 n ASN 69 N 3.60 0.00 -0.11 -1.22 4.05 -1.26 -2.88 115.26 117.44 1je3 n ASN 69 Ca -0.07 0.67 -0.06 0.00 0.45 0.00 0.00 54.58 55.57 1je3 n ASN 69 Cb 0.52 -0.49 0.00 0.00 1.23 0.00 0.00 39.78 41.04 1je3 n ASN 69 CO 0.00 0.00 0.00 0.40 -3.05 0.00 0.00 177.26 174.61 1je3 h ILE 70 N 0.00 0.36 -0.72 -1.44 1.08 -1.95 -2.23 117.51 112.61 1je3 h ILE 70 Ca 0.00 0.00 0.05 0.00 -0.39 0.00 0.00 64.86 64.52 1je3 h ILE 70 Cb 0.00 0.36 -0.05 0.00 -3.07 0.00 0.00 36.82 34.06 1je3 h ILE 70 CO 0.00 0.00 0.43 -0.65 -0.69 0.00 0.00 178.15 177.24 1je3 h PRO 71 N -0.16 0.79 0.00 2.37 0.11 -1.96 -1.23 132.00 131.91 1je3 h PRO 71 Ca 0.19 -0.05 -0.00 0.00 0.11 0.00 0.00 66.00 66.25 1je3 h PRO 71 Cb 0.46 -0.18 -0.00 0.00 0.11 0.00 0.00 31.00 31.39 1je3 h PRO 71 CO -0.49 0.52 -0.00 1.25 -0.21 0.00 0.00 178.00 179.07 1je3 h LEU 72 N 0.81 0.00 0.32 2.35 6.46 -1.27 -1.64 115.31 122.35 1je3 h LEU 72 Ca 0.31 0.00 -0.02 0.00 -0.12 0.00 0.00 57.88 58.05 1je3 h LEU 72 Cb 0.11 0.00 0.00 0.00 -0.73 0.00 0.00 40.66 40.05 1je3 h LEU 72 CO -0.15 0.00 -0.15 0.44 -0.62 0.00 0.00 178.44 177.96 1je3 h ASP 73 N 0.00 -0.37 -0.84 1.25 5.19 -0.93 -1.79 116.42 118.94 1je3 h ASP 73 Ca -0.00 -0.11 0.01 0.00 -0.62 0.00 0.00 57.03 56.30 1je3 h ASP 73 Cb 0.02 0.09 -0.04 0.00 0.18 0.00 0.00 39.33 39.58 1je3 h ASP 73 CO 0.00 0.10 0.56 0.00 -3.12 0.00 0.00 179.24 176.78 1je3 h ALA 74 N -0.82 1.06 -0.33 3.45 0.00 -1.47 -1.83 119.26 119.32 1je3 h ALA 74 Ca -0.04 -0.06 -0.02 0.00 0.00 0.00 0.00 54.91 54.78 1je3 h ALA 74 Cb 0.46 -0.34 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 1je3 h ALA 74 CO 0.07 0.47 0.10 -0.09 0.00 0.00 0.00 179.25 179.80 1je3 h ARG 75 N 1.13 0.47 0.84 0.00 9.65 -1.39 0.27 114.38 125.36 1je3 h ARG 75 Ca 0.31 -0.06 -0.04 0.00 -1.10 0.00 0.00 59.98 59.08 1je3 h ARG 75 Cb -0.13 -0.09 0.00 0.00 -1.39 0.00 0.00 29.97 28.37 1je3 h ARG 75 CO -0.07 0.42 -0.44 -0.97 2.80 0.00 0.00 179.97 181.71 1je3 h ASN 76 N 0.46 -1.07 0.04 -3.80 -0.73 -0.45 -3.37 115.58 106.67 1je3 h ASN 76 Ca 0.11 0.05 -0.00 0.00 1.87 0.00 0.00 56.30 58.33 1je3 h ASN 76 Cb 0.15 0.29 0.00 0.00 0.27 0.00 0.00 38.32 39.03 1je3 h ASN 76 CO -0.01 -0.72 -0.02 0.45 -0.37 0.00 0.00 177.43 176.77 1je3 h HIS 77 N -1.18 -0.04 0.00 0.67 3.86 -1.41 -3.49 115.15 113.56 1je3 h HIS 77 Ca -0.12 -0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.09 1je3 h HIS 77 Cb 0.92 0.01 0.00 0.00 1.06 0.00 0.00 27.41 29.40 1je3 h HIS 77 CO -0.01 -0.03 0.00 0.41 0.86 0.00 0.00 177.93 179.16 1je3 n GLY 78 N 0.82 0.66 0.00 2.45 0.00 0.91 -5.11 105.19 104.91 1je3 n GLY 78 Ca -0.01 0.54 0.00 0.00 0.00 0.00 0.00 46.02 46.56 1je3 n GLY 78 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 173.32 174.90 1je3 n TYR 79 N 0.00 -0.81 -0.03 1.61 4.11 -0.99 -4.89 117.16 116.16 1je3 n TYR 79 Ca 0.00 0.00 -0.08 0.00 -0.00 0.00 0.00 57.90 57.82 1je3 n TYR 79 Cb 0.00 0.00 -0.03 0.00 -0.00 0.00 0.00 39.34 39.31 1je3 n TYR 79 CO 0.00 0.00 0.00 2.41 -0.00 0.00 0.00 176.86 179.27 1je3 n THR 80 N -0.33 0.74 -3.65 -3.48 -1.04 -1.26 -5.02 114.28 100.24 1je3 n THR 80 Ca 0.00 -0.01 -0.17 0.00 -2.04 0.00 0.00 64.05 61.83 1je3 n THR 80 Cb 0.00 -1.69 -0.15 0.00 -1.82 0.00 0.00 70.33 66.67 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 -2.21 -0.28 -0.20 12.58 1.01 -0.42 -4.98 120.40 125.90 1je3 s VAL 81 Ca -0.12 0.28 0.01 0.00 0.00 0.00 0.00 61.98 62.15 1je3 s VAL 81 Cb 0.04 -0.36 0.04 0.00 0.00 0.00 0.00 36.38 36.10 1je3 s VAL 81 CO 0.16 0.09 -0.12 -0.76 0.00 0.00 0.00 175.10 174.47 1je3 s LEU 82 N 2.31 2.39 0.05 3.92 2.01 -1.26 -1.47 118.68 126.63 1je3 s LEU 82 Ca 0.03 -0.90 0.01 0.00 0.01 0.00 0.00 54.13 53.28 1je3 s LEU 82 Cb -0.13 -1.32 -0.03 0.00 0.01 0.00 0.00 46.19 44.72 1je3 s LEU 82 CO -0.07 -0.12 -0.05 1.51 1.01 0.00 0.00 176.35 178.63 1je3 s ASP 83 N 1.34 0.66 0.23 2.29 1.47 -0.65 -5.04 116.67 116.97 1je3 s ASP 83 Ca -0.01 -0.79 0.02 0.00 1.18 0.00 0.00 52.55 52.96 1je3 s ASP 83 Cb -0.16 0.12 -0.05 0.00 -0.34 0.00 0.00 42.92 42.48 1je3 s ASP 83 CO -0.09 -0.41 0.04 0.27 0.68 0.00 0.00 175.17 175.66 1je3 s ILE 84 N -2.72 0.78 0.20 2.11 -4.36 -1.26 -0.83 121.20 115.12 1je3 s ILE 84 Ca -0.01 -2.01 -0.16 0.00 -0.26 0.00 0.00 60.65 58.21 1je3 s ILE 84 Cb -0.01 -2.42 0.02 0.00 1.25 0.00 0.00 42.46 41.30 1je3 s ILE 84 CO -0.04 -0.23 0.50 -1.58 0.24 0.00 0.00 174.94 173.83 1je3 s GLN 85 N -3.94 1.39 0.04 0.37 0.74 0.69 -4.95 119.66 114.01 1je3 s GLN 85 Ca 0.31 -0.94 0.04 0.00 0.05 0.00 0.00 55.36 54.82 1je3 s GLN 85 Cb 0.07 0.50 -0.02 0.00 1.10 0.00 0.00 33.01 34.66 1je3 s GLN 85 CO 0.10 -0.58 -0.12 -1.14 -0.55 0.00 0.00 175.29 172.99 1je3 s GLN 86 N -3.90 0.77 0.00 1.67 0.74 -1.26 -1.49 119.66 116.18 1je3 s GLN 86 Ca 0.11 -0.76 0.00 0.00 0.05 0.00 0.00 55.36 54.76 1je3 s GLN 86 Cb -0.01 -0.72 0.00 0.00 1.10 0.00 0.00 33.01 33.39 1je3 s GLN 86 CO -0.01 0.17 0.00 -0.25 -0.55 0.00 0.00 175.29 174.65 1je3 n ASP 87 N 1.73 0.00 0.00 6.67 8.00 -1.21 -4.97 116.55 126.77 1je3 n ASP 87 Ca -0.19 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.31 1je3 n ASP 87 Cb 0.55 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.65 1je3 n ASP 87 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1je3 n GLY 88 N 3.19 0.77 0.30 0.44 0.00 -1.26 -4.94 105.19 103.69 1je3 n GLY 88 Ca 0.00 -0.07 0.11 0.00 0.00 0.00 0.00 46.02 46.05 1je3 n GLY 88 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1je3 n PRO 89 N 0.00 1.39 -3.96 1.61 -0.04 -1.26 -4.88 135.00 127.86 1je3 n PRO 89 Ca 0.00 -0.59 -0.19 0.00 -0.04 0.00 0.00 63.50 62.69 1je3 n PRO 89 Cb 0.00 -1.37 -0.06 0.00 -0.04 0.00 0.00 33.50 32.03 1je3 n PRO 89 CO 0.00 0.00 0.00 0.25 -0.04 0.00 0.00 175.50 175.71 1je3 n THR 90 N -0.21 0.00 -3.91 0.52 -2.24 -1.26 -4.82 114.28 102.36 1je3 n THR 90 Ca 0.16 -2.06 -0.10 0.00 -2.27 0.00 0.00 64.05 59.78 1je3 n THR 90 Cb 0.21 0.92 -0.10 0.00 -2.10 0.00 0.00 70.33 69.27 1je3 n THR 90 CO 0.00 0.00 0.00 -0.51 -0.57 0.00 0.00 175.07 173.99 1je3 s ILE 91 N -3.04 0.10 -0.02 2.28 2.07 -0.90 -3.28 121.20 118.40 1je3 s ILE 91 Ca 0.28 -0.84 -0.00 0.00 -1.41 0.00 0.00 60.65 58.68 1je3 s ILE 91 Cb 0.01 -0.50 0.02 0.00 0.13 0.00 0.00 42.46 42.13 1je3 s ILE 91 CO 0.20 -0.46 0.03 -0.60 -1.91 0.00 0.00 174.94 172.19 1je3 s ARG 92 N -1.69 -0.03 -0.01 3.50 3.52 -0.56 -1.81 118.95 121.88 1je3 s ARG 92 Ca -0.13 0.16 0.07 0.00 -0.13 0.00 0.00 55.73 55.70 1je3 s ARG 92 Cb -0.07 -0.20 -0.02 0.00 -1.56 0.00 0.00 34.95 33.10 1je3 s ARG 92 CO -0.00 -0.14 -0.22 0.71 -0.81 0.00 0.00 175.30 174.84 1je3 s TYR 93 N 0.89 1.98 0.09 5.12 2.02 0.93 -0.22 117.35 128.15 1je3 s TYR 93 Ca -0.07 -0.37 0.02 0.00 -0.37 0.00 0.00 57.07 56.28 1je3 s TYR 93 Cb -0.11 -1.26 -0.04 0.00 -0.40 0.00 0.00 41.96 40.15 1je3 s TYR 93 CO -0.02 -0.02 -0.08 -0.48 -1.57 0.00 0.00 175.55 173.38 1je3 s LEU 94 N -0.58 2.44 0.14 -1.29 2.34 -0.01 -0.32 118.68 121.39 1je3 s LEU 94 Ca 0.09 -0.88 0.02 0.00 0.06 0.00 0.00 54.13 53.42 1je3 s LEU 94 Cb -0.09 -0.16 -0.04 0.00 -0.56 0.00 0.00 46.19 45.34 1je3 s LEU 94 CO -0.01 -0.36 -0.03 0.27 -1.06 0.00 0.00 176.35 175.16 1je3 s ILE 95 N -2.90 0.70 0.06 1.48 -5.25 -1.18 -1.64 121.20 112.46 1je3 s ILE 95 Ca 0.07 -1.96 -0.20 0.00 -0.99 0.00 0.00 60.65 57.56 1je3 s ILE 95 Cb 0.00 -1.91 0.04 0.00 2.95 0.00 0.00 42.46 43.55 1je3 s ILE 95 CO -0.02 -0.66 0.46 0.00 -1.79 0.00 0.00 174.94 172.92 1je3 s GLN 96 N -3.87 1.00 0.00 0.37 0.00 -0.54 -0.13 119.66 116.48 1je3 s GLN 96 Ca 0.18 -0.36 0.00 0.00 -0.00 0.00 0.00 55.36 55.18 1je3 s GLN 96 Cb 0.06 0.45 0.00 0.00 0.00 0.00 0.00 33.01 33.52 1je3 s GLN 96 CO -0.00 -0.36 0.41 1.17 0.00 0.00 0.00 175.29 176.51