#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1mg3 s PRO 2 N 0.00 2.92 -0.34 0.00 0.02 -1.26 -5.03 135.00 131.30 1mg3 s PRO 2 Ca 0.00 1.01 -0.19 0.00 0.02 0.00 0.00 61.00 61.84 1mg3 s PRO 2 Cb 0.00 -1.99 -0.00 0.00 0.02 0.00 0.00 34.50 32.53 1mg3 s PRO 2 CO 0.00 -1.12 0.56 -0.65 -0.33 0.00 0.00 177.00 175.46 1mg3 s GLN 3 N -4.89 3.68 -0.66 5.54 1.11 -1.26 -5.02 119.66 118.16 1mg3 s GLN 3 Ca 0.59 -0.03 -0.13 0.00 0.01 0.00 0.00 55.36 55.80 1mg3 s GLN 3 Cb -0.15 -3.79 0.17 0.00 -1.01 0.00 0.00 33.01 28.23 1mg3 s GLN 3 CO 0.53 -0.65 0.59 -0.06 0.01 0.00 0.00 175.29 175.70 1mg3 s PHE 4 N 2.51 3.51 0.22 0.91 0.08 -1.26 -4.96 117.98 118.99 1mg3 s PHE 4 Ca 0.21 -1.80 0.11 0.00 0.12 0.00 0.00 56.93 55.57 1mg3 s PHE 4 Cb -0.15 -3.72 -0.05 0.00 -0.57 0.00 0.00 43.02 38.54 1mg3 s PHE 4 CO 0.13 -0.99 -0.19 -0.06 -0.10 0.00 0.00 175.22 174.02 1mg3 s PHE 5 N 0.79 2.39 -0.07 0.36 0.08 -1.26 -0.27 117.98 119.99 1mg3 s PHE 5 Ca 0.11 -0.32 -0.30 0.00 0.12 0.00 0.00 56.93 56.55 1mg3 s PHE 5 Cb -0.20 -1.13 -0.05 0.00 -0.57 0.00 0.00 43.02 41.07 1mg3 s PHE 5 CO -0.03 0.57 1.58 1.21 -0.10 0.00 0.00 175.22 178.44 1mg3 s ASN 6 N -2.98 6.72 0.20 1.36 3.84 0.04 -4.79 114.94 119.33 1mg3 s ASN 6 Ca 0.25 2.14 0.10 0.00 0.21 0.00 0.00 52.86 55.55 1mg3 s ASN 6 Cb -0.07 -2.53 0.55 0.00 -0.55 0.00 0.00 41.25 38.64 1mg3 s ASN 6 CO 0.13 -0.89 1.23 2.30 -2.79 0.00 0.00 177.10 177.07 1mg3 n ILE 7 N 5.44 1.07 -0.03 -5.21 -5.35 -1.26 -2.16 119.36 111.86 1mg3 n ILE 7 Ca 0.17 0.65 -0.03 0.00 -0.27 0.00 0.00 62.75 63.26 1mg3 n ILE 7 Cb 0.43 -1.65 -0.01 0.00 -1.74 0.00 0.00 39.64 36.67 1mg3 n ILE 7 CO 0.00 0.00 0.00 -0.38 -1.76 0.00 0.00 176.55 174.41 1mg3 n ILE 8 N -1.84 0.64 1.40 7.28 2.08 -1.26 -4.77 119.36 122.89 1mg3 n ILE 8 Ca -0.01 0.31 0.12 0.00 0.56 0.00 0.00 62.75 63.73 1mg3 n ILE 8 Cb 0.17 -1.76 0.46 0.00 -0.75 0.00 0.00 39.64 37.77 1mg3 n ILE 8 CO 0.00 0.00 0.00 -0.90 0.56 0.00 0.00 176.55 176.21 1mg3 n ASP 9 N -3.28 1.42 0.00 4.38 3.85 -1.24 -4.95 116.55 116.72 1mg3 n ASP 9 Ca -0.05 -1.59 0.00 0.00 -0.71 0.00 0.00 54.79 52.44 1mg3 n ASP 9 Cb 0.19 -0.06 0.00 0.00 -1.35 0.00 0.00 41.12 39.90 1mg3 n ASP 9 CO 0.00 0.00 0.00 0.61 -1.01 0.00 0.00 177.20 176.80 1mg3 n GLY 10 N 1.12 2.77 3.76 6.12 0.00 -0.92 -5.00 105.19 113.03 1mg3 n GLY 10 Ca 0.17 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.81 1mg3 n GLY 10 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1mg3 s SER 11 N -1.72 5.60 0.49 1.61 1.04 -1.26 -4.40 113.70 115.05 1mg3 s SER 11 Ca 0.00 2.76 -0.24 0.00 0.48 0.00 0.00 55.95 58.96 1mg3 s SER 11 Cb 0.00 -2.64 -0.07 0.00 0.10 0.00 0.00 66.02 63.41 1mg3 s SER 11 CO 0.00 -1.35 1.34 -2.65 0.98 0.00 0.00 173.24 171.57 1mg3 n PRO 12 N -0.65 1.88 -2.58 4.02 -0.02 -1.26 -0.78 135.00 135.62 1mg3 n PRO 12 Ca 0.08 0.68 -0.41 0.00 -2.02 0.00 0.00 63.50 61.83 1mg3 n PRO 12 Cb 0.44 -2.53 -0.04 0.00 -0.02 0.00 0.00 33.50 31.36 1mg3 n PRO 12 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 1mg3 s LEU 13 N -2.72 4.43 -0.53 2.45 1.43 0.63 -4.73 118.68 119.63 1mg3 s LEU 13 Ca 0.66 1.91 -0.20 0.00 -1.03 0.00 0.00 54.13 55.47 1mg3 s LEU 13 Cb -0.45 -3.59 0.06 0.00 0.03 0.00 0.00 46.19 42.25 1mg3 s LEU 13 CO 0.54 -0.26 0.69 0.21 0.23 0.00 0.00 176.35 177.75 1mg3 s ASN 14 N 0.48 6.23 0.00 2.29 2.47 -1.26 -4.91 114.94 120.23 1mg3 s ASN 14 Ca 0.52 -0.93 0.00 0.00 0.42 0.00 0.00 52.86 52.87 1mg3 s ASN 14 Cb -0.26 -2.32 0.00 0.00 -1.45 0.00 0.00 41.25 37.23 1mg3 s ASN 14 CO 0.31 -0.99 0.81 0.49 -3.72 0.00 0.00 177.10 174.00 1mg3 n PHE 15 N 6.42 0.00 0.74 0.43 3.01 -1.26 -2.96 117.46 123.84 1mg3 n PHE 15 Ca -0.06 0.00 0.13 0.00 1.01 0.00 0.00 57.45 58.53 1mg3 n PHE 15 Cb 0.45 0.00 0.34 0.00 -0.01 0.00 0.00 39.48 40.26 1mg3 n PHE 15 CO 0.00 0.00 0.00 -0.25 1.01 0.00 0.00 176.76 177.52 1mg3 n ASP 16 N -0.50 0.57 -0.06 4.37 10.43 -1.26 -3.10 116.55 127.00 1mg3 n ASP 16 Ca 0.00 0.28 0.12 0.00 2.57 0.00 0.00 54.79 57.76 1mg3 n ASP 16 Cb 0.00 -0.25 0.25 0.00 1.84 0.00 0.00 41.12 42.96 1mg3 n ASP 16 CO 0.00 0.00 0.00 0.47 -1.07 0.00 0.00 177.20 176.60 1mg3 n ASP 17 N -1.95 0.68 -4.70 -2.24 8.00 -1.15 -4.88 116.55 110.30 1mg3 n ASP 17 Ca 0.05 -0.47 -0.42 0.00 0.71 0.00 0.00 54.79 54.66 1mg3 n ASP 17 Cb 0.40 0.29 -0.03 0.00 -0.02 0.00 0.00 41.12 41.76 1mg3 n ASP 17 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1mg3 s ALA 18 N -2.88 3.60 0.76 2.24 0.00 -1.18 -4.78 121.76 119.52 1mg3 s ALA 18 Ca 0.14 1.05 -0.16 0.00 0.00 0.00 0.00 51.96 52.99 1mg3 s ALA 18 Cb 0.18 -3.58 -0.05 0.00 0.00 0.00 0.00 23.12 19.67 1mg3 s ALA 18 CO 0.67 -0.79 0.33 -1.33 0.00 0.00 0.00 175.76 174.64 1mg3 n MET 19 N 4.69 0.17 0.18 0.00 2.81 -1.26 -4.88 117.12 118.84 1mg3 n MET 19 Ca 0.13 0.09 0.13 0.00 -1.81 0.00 0.00 57.70 56.23 1mg3 n MET 19 Cb 0.42 -1.68 0.29 0.00 -0.71 0.00 0.00 33.22 31.54 1mg3 n MET 19 CO 0.00 0.00 0.00 0.93 1.51 0.00 0.00 175.97 178.41 1mg3 h GLU 20 N -0.55 0.00 -6.04 0.03 5.08 -1.97 -3.43 114.58 107.69 1mg3 h GLU 20 Ca -0.45 0.00 -0.57 0.00 -1.00 0.00 0.00 59.36 57.34 1mg3 h GLU 20 Cb 1.34 0.00 -0.06 0.00 0.50 0.00 0.00 28.75 30.54 1mg3 h GLU 20 CO 0.40 0.00 0.38 -1.83 -1.00 0.00 0.00 179.01 176.96 1mg3 s GLU 21 N -3.21 4.35 -0.05 2.33 1.03 -1.26 -4.03 118.70 117.86 1mg3 s GLU 21 Ca 0.08 1.09 -0.00 0.00 0.03 0.00 0.00 54.97 56.17 1mg3 s GLU 21 Cb 0.08 -3.55 0.00 0.00 -0.80 0.00 0.00 34.13 29.86 1mg3 s GLU 21 CO 0.63 -0.26 0.05 0.41 -1.33 0.00 0.00 175.26 174.76 1mg3 n GLY 22 N 3.31 0.90 0.07 -3.83 0.00 -1.26 -4.30 105.19 100.08 1mg3 n GLY 22 Ca 0.05 -0.65 0.01 0.00 0.00 0.00 0.00 46.02 45.44 1mg3 n GLY 22 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1mg3 n ARG 23 N -0.68 2.09 -0.05 1.61 1.74 -1.26 -1.93 116.66 118.19 1mg3 n ARG 23 Ca 0.00 -0.41 0.00 0.00 -0.77 0.00 0.00 57.85 56.68 1mg3 n ARG 23 Cb 0.50 -0.89 -0.15 0.00 -1.02 0.00 0.00 32.46 30.91 1mg3 n ARG 23 CO 0.00 0.00 0.00 -0.40 -1.52 0.00 0.00 177.63 175.71 1mg3 n ASP 24 N -0.32 0.43 -4.47 0.55 5.68 -1.26 -4.62 116.55 112.53 1mg3 n ASP 24 Ca 0.01 0.00 -0.47 0.00 -0.50 0.00 0.00 54.79 53.83 1mg3 n ASP 24 Cb 0.06 1.43 -0.03 0.00 -1.14 0.00 0.00 41.12 41.45 1mg3 n ASP 24 CO 0.00 0.00 0.00 0.35 -1.33 0.00 0.00 177.20 176.22 1mg3 n THR 25 N -2.44 1.94 0.21 2.12 -2.24 -1.26 -4.61 114.28 108.00 1mg3 n THR 25 Ca -0.17 -0.49 0.18 0.00 -2.27 0.00 0.00 64.05 61.30 1mg3 n THR 25 Cb 0.82 -0.37 0.81 0.00 -2.10 0.00 0.00 70.33 69.48 1mg3 n THR 25 CO 0.00 0.00 0.00 -0.08 -0.57 0.00 0.00 175.07 174.42 1mg3 h GLU 26 N 1.43 0.00 0.02 -0.78 4.57 -1.99 0.69 114.58 118.52 1mg3 h GLU 26 Ca -0.33 0.00 -0.08 0.00 -1.18 0.00 0.00 59.36 57.77 1mg3 h GLU 26 Cb 1.40 0.00 0.01 0.00 -0.16 0.00 0.00 28.75 30.00 1mg3 h GLU 26 CO 0.59 0.00 -0.32 0.00 -1.18 0.00 0.00 179.01 178.09 1mg3 h ALA 27 N 1.50 0.01 -0.87 2.92 0.00 -1.99 -1.73 119.26 119.11 1mg3 h ALA 27 Ca 0.10 -0.52 -0.01 0.00 0.00 0.00 0.00 54.91 54.48 1mg3 h ALA 27 Cb 0.78 0.03 -0.04 0.00 0.00 0.00 0.00 17.79 18.56 1mg3 h ALA 27 CO -0.00 0.14 0.50 0.28 0.00 0.00 0.00 179.25 180.17 1mg3 h VAL 28 N -0.55 1.25 0.45 0.00 2.07 -1.24 -0.06 116.25 118.17 1mg3 h VAL 28 Ca -0.05 -0.57 -0.02 0.00 0.82 0.00 0.00 66.70 66.88 1mg3 h VAL 28 Cb 1.14 0.04 0.00 0.00 -1.52 0.00 0.00 31.29 30.95 1mg3 h VAL 28 CO 0.06 0.27 -0.22 0.11 0.02 0.00 0.00 177.57 177.81 1mg3 h LYS 29 N 1.21 -0.58 -0.85 1.57 1.57 -1.26 -1.85 116.57 116.38 1mg3 h LYS 29 Ca 0.31 0.04 0.18 0.00 -1.87 0.00 0.00 60.65 59.31 1mg3 h LYS 29 Cb -0.02 0.13 -0.11 0.00 0.08 0.00 0.00 32.23 32.32 1mg3 h LYS 29 CO -0.05 -0.28 0.38 1.25 -0.57 0.00 0.00 179.45 180.18 1mg3 h HIS 30 N -0.97 0.64 -0.13 -1.35 2.76 -1.18 -0.05 115.15 114.86 1mg3 h HIS 30 Ca -0.06 0.04 -0.00 0.00 -2.20 0.00 0.00 60.37 58.14 1mg3 h HIS 30 Cb 0.57 -0.15 -0.01 0.00 1.55 0.00 0.00 27.41 29.37 1mg3 h HIS 30 CO 0.02 0.05 0.07 0.35 -1.30 0.00 0.00 177.93 177.11 1mg3 h PHE 31 N 0.47 0.18 0.00 5.26 3.57 -0.98 0.34 116.94 125.79 1mg3 h PHE 31 Ca 0.49 -0.01 -0.06 0.00 3.53 0.00 0.00 57.97 61.93 1mg3 h PHE 31 Cb 0.83 -0.06 -0.01 0.00 2.79 0.00 0.00 35.95 39.50 1mg3 h PHE 31 CO -0.14 0.21 -0.27 -0.07 -2.23 0.00 0.00 178.31 175.82 1mg3 h LEU 32 N 0.10 0.00 0.00 0.59 3.38 -0.35 0.76 115.31 119.79 1mg3 h LEU 32 Ca 0.05 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.94 1mg3 h LEU 32 Cb 0.09 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.83 1mg3 h LEU 32 CO -0.01 0.27 -0.47 -0.08 0.09 0.00 0.00 178.44 178.24 1mg3 h GLU 33 N 0.00 0.00 0.06 1.13 4.81 -0.84 -3.39 114.58 116.35 1mg3 h GLU 33 Ca -0.00 0.00 -0.36 0.00 -0.13 0.00 0.00 59.36 58.87 1mg3 h GLU 33 Cb 0.52 0.00 -0.04 0.00 0.63 0.00 0.00 28.75 29.86 1mg3 h GLU 33 CO 0.03 0.82 -2.03 0.25 -0.73 0.00 0.00 179.01 177.35 1mg3 n THR 34 N -4.57 1.64 0.00 0.32 -2.24 0.12 -4.37 114.28 105.19 1mg3 n THR 34 Ca -0.16 -0.49 0.00 0.00 -2.27 0.00 0.00 64.05 61.13 1mg3 n THR 34 Cb 0.48 -1.74 0.00 0.00 -2.10 0.00 0.00 70.33 66.98 1mg3 n THR 34 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1mg3 n GLY 35 N 1.88 0.95 3.71 3.38 0.00 0.27 -4.71 105.19 110.66 1mg3 n GLY 35 Ca -0.38 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.29 1mg3 n GLY 35 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1mg3 s GLU 36 N -0.84 3.57 -0.44 1.61 2.12 -1.26 -4.29 118.70 119.18 1mg3 s GLU 36 Ca 0.00 -0.31 -0.17 0.00 0.36 0.00 0.00 54.97 54.85 1mg3 s GLU 36 Cb 0.00 -3.09 0.03 0.00 0.26 0.00 0.00 34.13 31.33 1mg3 s GLU 36 CO 0.00 0.52 0.45 1.21 -0.54 0.00 0.00 175.26 176.90 1mg3 s ASN 37 N -0.33 6.19 0.00 -1.70 3.84 -1.26 -3.48 114.94 118.20 1mg3 s ASN 37 Ca 0.09 -0.78 0.12 0.00 0.21 0.00 0.00 52.86 52.49 1mg3 s ASN 37 Cb -0.12 -2.23 0.51 0.00 -0.55 0.00 0.00 41.25 38.86 1mg3 s ASN 37 CO 0.02 -0.62 1.38 1.33 -2.79 0.00 0.00 177.10 176.42 1mg3 n VAL 38 N 5.42 1.18 1.20 -5.21 0.24 -1.26 -2.59 118.33 117.31 1mg3 n VAL 38 Ca -0.08 0.30 0.13 0.00 -2.04 0.00 0.00 64.34 62.65 1mg3 n VAL 38 Cb 0.47 -1.09 0.51 0.00 -1.47 0.00 0.00 33.84 32.25 1mg3 n VAL 38 CO 0.00 0.00 0.00 -1.22 -2.14 0.00 0.00 176.83 173.47 1mg3 n TYR 39 N -1.50 0.00 -1.73 6.34 4.01 -1.26 -4.78 117.16 118.24 1mg3 n TYR 39 Ca 0.03 0.00 -0.42 0.00 -0.16 0.00 0.00 57.90 57.35 1mg3 n TYR 39 Cb 0.14 -0.27 -0.03 0.00 -0.31 0.00 0.00 39.34 38.87 1mg3 n TYR 39 CO 0.00 0.00 0.00 -0.80 -0.46 0.00 0.00 176.86 175.60 1mg3 s ASN 40 N -2.72 6.40 -1.61 7.72 0.01 -1.07 -1.93 114.94 121.74 1mg3 s ASN 40 Ca 0.21 2.83 -0.15 0.00 -0.71 0.00 0.00 52.86 55.04 1mg3 s ASN 40 Cb 0.19 -2.59 0.12 0.00 0.41 0.00 0.00 41.25 39.38 1mg3 s ASN 40 CO 0.55 -0.98 0.85 -0.62 -1.51 0.00 0.00 177.10 175.39 1mg3 n GLU 41 N 4.46 -4.22 -3.15 -0.60 -0.58 -1.26 -4.90 120.64 110.39 1mg3 n GLU 41 Ca 0.16 0.47 -0.45 0.00 -0.42 0.00 0.00 57.16 56.93 1mg3 n GLU 41 Cb 0.36 -5.24 -0.04 0.00 -0.57 0.00 0.00 31.44 25.96 1mg3 n GLU 41 CO 0.00 0.00 0.00 0.34 -0.48 0.00 0.00 177.13 176.99 1mg3 s ASP 42 N -3.38 6.34 0.35 1.62 3.68 -0.81 -4.94 116.67 119.53 1mg3 s ASP 42 Ca 0.65 -1.78 0.21 0.00 2.13 0.00 0.00 52.55 53.76 1mg3 s ASP 42 Cb -0.34 -2.29 1.28 0.00 -1.45 0.00 0.00 42.92 40.13 1mg3 s ASP 42 CO 0.88 -0.98 1.49 -2.65 0.13 0.00 0.00 175.17 174.04 1mg3 n PRO 43 N 5.81 -0.06 -0.03 4.34 -0.02 -1.26 0.98 135.00 144.75 1mg3 n PRO 43 Ca -0.02 1.30 0.06 0.00 -2.02 0.00 0.00 63.50 62.82 1mg3 n PRO 43 Cb 0.44 -2.34 0.31 0.00 -0.02 0.00 0.00 33.50 31.88 1mg3 n PRO 43 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 1mg3 n GLU 44 N -5.10 1.19 0.00 -0.52 1.02 -1.26 -4.01 120.64 111.96 1mg3 n GLU 44 Ca 0.36 -0.29 0.00 0.00 -0.02 0.00 0.00 57.16 57.21 1mg3 n GLU 44 Cb 1.24 -1.21 0.00 0.00 -0.02 0.00 0.00 31.44 31.44 1mg3 n GLU 44 CO 0.00 0.00 0.00 -0.89 1.18 0.00 0.00 177.13 177.42 1mg3 n ILE 45 N -0.40 0.00 -0.37 -3.67 2.08 0.27 -4.89 119.36 112.39 1mg3 n ILE 45 Ca 0.10 0.00 -0.10 0.00 0.56 0.00 0.00 62.75 63.31 1mg3 n ILE 45 Cb 0.11 -0.57 -0.09 0.00 -0.75 0.00 0.00 39.64 38.34 1mg3 n ILE 45 CO 0.00 0.00 0.00 0.18 0.56 0.00 0.00 176.55 177.29 1mg3 n LEU 46 N -2.36 -0.94 -0.34 1.39 4.77 -0.31 -0.57 117.00 118.64 1mg3 n LEU 46 Ca 0.00 1.59 0.06 0.00 -0.03 0.00 0.00 56.01 57.63 1mg3 n LEU 46 Cb 0.34 -0.21 0.14 0.00 -2.33 0.00 0.00 43.42 41.36 1mg3 n LEU 46 CO 0.00 -1.29 0.63 -2.65 -1.33 0.00 0.00 177.39 172.75 1mg3 n PRO 47 N -5.11 -0.09 0.01 3.23 -0.02 -1.26 0.58 135.00 132.34 1mg3 n PRO 47 Ca 0.02 1.48 -0.18 0.00 -2.02 0.00 0.00 63.50 62.80 1mg3 n PRO 47 Cb 0.23 -2.22 -0.11 0.00 -0.02 0.00 0.00 33.50 31.39 1mg3 n PRO 47 CO 0.00 0.00 0.00 1.49 1.98 0.00 0.00 175.50 178.97 1mg3 h GLU 48 N 0.00 0.49 -0.53 -0.52 4.81 -1.48 -3.03 114.58 114.32 1mg3 h GLU 48 Ca 0.46 -0.53 0.10 0.00 -0.13 0.00 0.00 59.36 59.27 1mg3 h GLU 48 Cb 0.71 0.15 -0.09 0.00 0.63 0.00 0.00 28.75 30.15 1mg3 h GLU 48 CO -0.98 1.17 0.01 0.00 -0.73 0.00 0.00 179.01 178.48 1mg3 h ALA 49 N 0.34 0.51 -0.82 2.92 0.00 0.20 0.11 119.26 122.52 1mg3 h ALA 49 Ca -0.09 0.16 0.07 0.00 0.00 0.00 0.00 54.91 55.05 1mg3 h ALA 49 Cb 1.42 0.27 -0.06 0.00 0.00 0.00 0.00 17.79 19.41 1mg3 h ALA 49 CO 0.14 -0.38 0.49 1.49 0.00 0.00 0.00 179.25 181.00 1mg3 h GLU 50 N 0.12 0.85 -0.73 0.00 4.81 0.09 -0.95 114.58 118.78 1mg3 h GLU 50 Ca 0.27 -0.05 -0.05 0.00 -0.13 0.00 0.00 59.36 59.40 1mg3 h GLU 50 Cb 0.41 -0.19 -0.03 0.00 0.63 0.00 0.00 28.75 29.57 1mg3 h GLU 50 CO -0.44 0.57 0.27 0.93 -0.73 0.00 0.00 179.01 179.61 1mg3 h GLU 51 N 0.88 1.10 0.59 1.92 5.08 -0.76 0.46 114.58 123.86 1mg3 h GLU 51 Ca 0.37 -0.21 -0.02 0.00 -1.00 0.00 0.00 59.36 58.50 1mg3 h GLU 51 Cb 0.23 -0.17 -0.01 0.00 0.50 0.00 0.00 28.75 29.30 1mg3 h GLU 51 CO -0.20 0.92 -0.42 -0.07 -1.00 0.00 0.00 179.01 178.24 1mg3 h LEU 52 N 1.05 -1.10 -2.05 1.33 -0.00 0.16 -1.68 115.31 113.02 1mg3 h LEU 52 Ca 0.24 0.07 0.05 0.00 -0.00 0.00 0.00 57.88 58.24 1mg3 h LEU 52 Cb 0.24 0.34 -0.01 0.00 -0.00 0.00 0.00 40.66 41.23 1mg3 h LEU 52 CO -0.02 -0.63 0.13 0.22 -0.00 0.00 0.00 178.44 178.14 1mg3 h TYR 53 N -0.98 0.00 0.53 1.13 3.20 -1.03 -0.28 116.97 119.54 1mg3 h TYR 53 Ca -0.07 0.00 -0.03 0.00 3.14 0.00 0.00 58.73 61.77 1mg3 h TYR 53 Cb 0.81 0.00 0.01 0.00 1.54 0.00 0.00 36.73 39.09 1mg3 h TYR 53 CO -0.15 0.00 -0.25 0.00 -1.64 0.00 0.00 178.16 176.12 1mg3 h ALA 54 N 1.90 -0.71 -0.14 1.82 0.00 0.83 -0.29 119.26 122.67 1mg3 h ALA 54 Ca 0.08 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.82 1mg3 h ALA 54 Cb 0.33 0.27 0.00 0.00 0.00 0.00 0.00 17.79 18.39 1mg3 h ALA 54 CO -0.00 -0.87 0.00 0.41 0.00 0.00 0.00 179.25 178.79 1mg3 n GLY 55 N -1.26 1.08 0.03 0.00 0.00 -0.89 -3.54 105.19 100.60 1mg3 n GLY 55 Ca -0.12 -0.67 -0.00 0.00 0.00 0.00 0.00 46.02 45.23 1mg3 n GLY 55 CO 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 173.32 173.19 1mg3 n MET 56 N 1.22 1.47 0.00 1.61 0.00 -0.13 -4.89 117.12 116.40 1mg3 n MET 56 Ca 0.16 -0.05 0.00 0.00 -0.00 0.00 0.00 57.70 57.82 1mg3 n MET 56 Cb 0.56 -1.25 0.00 0.00 0.00 0.00 0.00 33.22 32.53 1mg3 n MET 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 1mg3 h SER 58 N 0.00 0.00 -0.45 0.00 4.64 -1.15 -0.08 113.55 116.51 1mg3 h SER 58 Ca 0.00 0.00 -0.03 0.00 -0.47 0.00 0.00 61.79 61.29 1mg3 h SER 58 Cb 0.55 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.62 1mg3 h SER 58 CO 0.00 0.00 0.18 1.23 -0.87 0.00 0.00 176.83 177.37 1mg3 h GLY 59 N 0.00 0.72 0.00 -0.77 0.00 -1.85 -2.42 103.07 98.75 1mg3 h GLY 59 Ca 0.41 -0.39 -0.37 0.00 0.00 0.00 0.00 47.33 46.97 1mg3 h GLY 59 CO -0.00 0.37 -2.41 0.00 0.00 0.00 0.00 176.54 174.49 1mg3 n HIS 61 N -3.15 0.00 0.00 0.00 -0.00 -0.53 0.46 115.22 111.99 1mg3 n HIS 61 Ca -0.42 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.30 1mg3 n HIS 61 Cb 1.00 -0.09 0.00 0.00 -0.00 0.00 0.00 29.99 30.90 1mg3 n HIS 61 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.34 176.75 1mg3 n GLY 62 N 1.28 2.24 0.30 -1.41 0.00 -0.91 -0.72 105.19 105.97 1mg3 n GLY 62 Ca 0.15 -1.87 0.19 0.00 0.00 0.00 0.00 46.02 44.49 1mg3 n GLY 62 CO 0.00 0.00 0.00 0.84 0.00 0.00 0.00 173.32 174.16 1mg3 h HIS 63 N 0.00 0.00 0.00 1.61 2.76 -1.90 -3.02 115.15 114.59 1mg3 h HIS 63 Ca 0.00 0.00 -0.05 0.00 -2.20 0.00 0.00 60.37 58.12 1mg3 h HIS 63 Cb 0.00 0.00 -0.10 0.00 1.55 0.00 0.00 27.41 28.86 1mg3 h HIS 63 CO 0.00 0.02 -0.54 0.66 -1.30 0.00 0.00 177.93 176.77 1mg3 n TYR 64 N -3.22 0.00 -1.36 5.26 4.01 -1.26 -4.96 117.16 115.63 1mg3 n TYR 64 Ca -0.02 -0.57 -0.12 0.00 -0.16 0.00 0.00 57.90 57.03 1mg3 n TYR 64 Cb 0.17 -0.13 -0.05 0.00 -0.31 0.00 0.00 39.34 39.02 1mg3 n TYR 64 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1mg3 n ALA 65 N -0.34 -0.19 0.20 -0.72 0.00 -1.14 -4.77 120.51 113.56 1mg3 n ALA 65 Ca 0.08 0.20 0.08 0.00 0.00 0.00 0.00 53.44 53.79 1mg3 n ALA 65 Cb 0.81 -1.61 0.31 0.00 0.00 0.00 0.00 19.45 18.95 1mg3 n ALA 65 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.50 178.55 1mg3 h GLU 66 N 0.05 0.00 0.00 0.00 9.09 -1.82 0.14 114.58 122.04 1mg3 h GLU 66 Ca -0.25 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.16 1mg3 h GLU 66 Cb 1.02 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 28.12 1mg3 h GLU 66 CO 0.37 0.29 0.00 0.41 0.05 0.00 0.00 179.01 180.13 1mg3 n GLY 67 N 0.54 2.99 0.00 1.06 0.00 0.10 -4.23 105.19 105.65 1mg3 n GLY 67 Ca 0.01 -1.82 0.00 0.00 0.00 0.00 0.00 46.02 44.21 1mg3 n GLY 67 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1mg3 n LYS 68 N -0.06 0.00 0.22 1.61 4.81 -1.23 -4.48 118.16 119.02 1mg3 n LYS 68 Ca 0.00 0.00 0.09 0.00 -0.87 0.00 0.00 58.31 57.53 1mg3 n LYS 68 Cb 0.00 0.00 0.48 0.00 0.02 0.00 0.00 35.03 35.53 1mg3 n LYS 68 CO 0.00 0.00 0.00 0.82 1.17 0.00 0.00 177.40 179.39 1mg3 h ILE 69 N 0.00 0.67 -1.21 3.15 1.08 -1.61 -3.45 117.51 116.14 1mg3 h ILE 69 Ca 0.00 -1.11 -0.64 0.00 -0.39 0.00 0.00 64.86 62.72 1mg3 h ILE 69 Cb 0.00 1.72 -0.13 0.00 -3.07 0.00 0.00 36.82 35.34 1mg3 h ILE 69 CO 0.00 0.24 -0.52 -0.83 -0.69 0.00 0.00 178.15 176.35 1mg3 s GLY 70 N -4.29 2.86 1.02 5.37 0.00 0.17 -5.00 107.32 107.46 1mg3 s GLY 70 Ca -0.00 -0.77 -0.12 0.00 0.00 0.00 0.00 44.72 43.83 1mg3 s GLY 70 CO 0.64 -2.07 1.07 2.56 0.00 0.00 0.00 173.10 175.31 1mg3 s PRO 71 N -3.81 0.20 0.32 2.90 0.04 -1.26 -4.55 135.00 128.83 1mg3 s PRO 71 Ca 0.13 0.90 -0.18 0.00 0.04 0.00 0.00 61.00 61.90 1mg3 s PRO 71 Cb 0.02 -1.68 -0.09 0.00 0.04 0.00 0.00 34.50 32.79 1mg3 s PRO 71 CO 0.08 -2.99 0.78 0.20 0.04 0.00 0.00 177.00 175.11 1mg3 s GLY 72 N -2.94 2.44 0.00 0.56 0.00 -1.26 -4.26 107.32 101.86 1mg3 s GLY 72 Ca 0.66 0.16 0.00 0.00 0.00 0.00 0.00 44.72 45.54 1mg3 s GLY 72 CO 0.60 0.43 0.79 1.04 0.00 0.00 0.00 173.10 175.96 1mg3 n LEU 73 N -0.10 1.32 -1.62 0.66 4.32 0.47 -4.81 117.00 117.24 1mg3 n LEU 73 Ca 0.03 -1.32 -0.12 0.00 -0.02 0.00 0.00 56.01 54.58 1mg3 n LEU 73 Cb 0.53 0.00 0.20 0.00 -1.62 0.00 0.00 43.42 42.52 1mg3 n LEU 73 CO 0.41 0.33 0.94 -0.46 -1.22 0.00 0.00 177.39 177.39 1mg3 n ASN 74 N -0.31 3.10 -3.81 -1.43 6.94 -1.02 -4.83 115.26 113.91 1mg3 n ASN 74 Ca 0.00 -3.67 -0.12 0.00 -0.02 0.00 0.00 54.58 50.76 1mg3 n ASN 74 Cb 0.29 -0.72 -0.07 0.00 -2.36 0.00 0.00 39.78 36.93 1mg3 n ASN 74 CO 0.00 0.00 0.00 1.51 -1.03 0.00 0.00 177.26 177.74 1mg3 s ASP 75 N -1.97 0.41 0.23 0.53 3.84 -1.26 -1.85 116.67 116.60 1mg3 s ASP 75 Ca 0.50 -1.30 0.20 0.00 -0.00 0.00 0.00 52.55 51.95 1mg3 s ASP 75 Cb 0.44 0.53 0.93 0.00 -1.38 0.00 0.00 42.92 43.44 1mg3 s ASP 75 CO 0.05 -1.07 1.61 0.00 -0.00 0.00 0.00 175.17 175.76 1mg3 n ALA 76 N -0.41 1.40 -2.42 2.11 0.00 -1.26 -4.70 120.51 115.22 1mg3 n ALA 76 Ca 0.01 0.10 -0.40 0.00 0.00 0.00 0.00 53.44 53.16 1mg3 n ALA 76 Cb 0.63 -1.32 -0.05 0.00 0.00 0.00 0.00 19.45 18.72 1mg3 n ALA 76 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 177.50 177.03 1mg3 s TYR 77 N -3.34 3.72 -0.04 0.00 5.04 -1.26 -5.03 117.35 116.45 1mg3 s TYR 77 Ca 0.02 1.44 -0.01 0.00 -2.44 0.00 0.00 57.07 56.07 1mg3 s TYR 77 Cb 0.07 -2.80 0.03 0.00 0.35 0.00 0.00 41.96 39.61 1mg3 s TYR 77 CO 0.28 0.27 0.04 -1.58 -1.34 0.00 0.00 175.55 173.22 1mg3 s TRP 78 N -0.03 0.21 0.42 4.97 0.52 -1.26 -4.95 118.94 118.81 1mg3 s TRP 78 Ca 0.38 0.12 0.10 0.00 0.02 0.00 0.00 56.10 56.72 1mg3 s TRP 78 Cb -0.20 -0.50 0.93 0.00 -1.15 0.00 0.00 33.47 32.55 1mg3 s TRP 78 CO 0.22 -0.19 2.01 1.15 0.02 0.00 0.00 176.95 180.15 1mg3 h THR 79 N 6.37 0.99 -3.50 2.01 2.02 -1.96 -3.01 112.91 115.83 1mg3 h THR 79 Ca -0.22 -0.17 -0.69 0.00 0.77 0.00 0.00 66.41 66.09 1mg3 h THR 79 Cb 1.12 0.44 -0.36 0.00 -1.74 0.00 0.00 68.15 67.61 1mg3 h THR 79 CO 0.26 0.09 -0.35 -0.31 0.37 0.00 0.00 175.52 175.58 1mg3 s TYR 80 N -5.47 3.45 0.36 3.16 2.02 -1.26 -4.97 117.35 114.64 1mg3 s TYR 80 Ca -0.08 -2.82 0.30 0.00 -0.37 0.00 0.00 57.07 54.09 1mg3 s TYR 80 Cb 0.19 -3.16 1.18 0.00 -0.40 0.00 0.00 41.96 39.77 1mg3 s TYR 80 CO 0.74 -0.81 1.16 -0.35 -1.57 0.00 0.00 175.55 174.72 1mg3 n PRO 81 N 3.23 -0.02 0.23 -1.71 -0.04 -1.14 -0.43 135.00 135.13 1mg3 n PRO 81 Ca 0.10 0.88 0.06 0.00 -0.04 0.00 0.00 63.50 64.50 1mg3 n PRO 81 Cb 0.37 -1.84 0.55 0.00 -0.04 0.00 0.00 33.50 32.54 1mg3 n PRO 81 CO 0.00 0.00 0.00 0.78 -0.04 0.00 0.00 175.50 176.24 1mg3 h GLY 82 N 0.00 0.02 0.97 0.55 0.00 -1.93 -2.85 103.07 99.82 1mg3 h GLY 82 Ca 0.67 -0.01 0.00 0.00 0.00 0.00 0.00 47.33 47.99 1mg3 h GLY 82 CO -0.21 0.01 0.03 0.70 0.00 0.00 0.00 176.54 177.07 1mg3 n ASN 83 N -4.40 0.00 0.00 0.19 3.02 0.43 -0.65 115.26 113.85 1mg3 n ASN 83 Ca -0.02 0.10 0.14 0.00 -0.03 0.00 0.00 54.58 54.77 1mg3 n ASN 83 Cb 0.19 -0.10 0.70 0.00 -0.61 0.00 0.00 39.78 39.96 1mg3 n ASN 83 CO 0.00 0.00 0.00 -1.84 -2.62 0.00 0.00 177.26 172.80 1mg3 n GLU 84 N -1.01 0.32 -4.37 3.52 0.28 -1.08 -4.50 120.64 113.79 1mg3 n GLU 84 Ca 0.00 0.01 -0.23 0.00 -0.16 0.00 0.00 57.16 56.78 1mg3 n GLU 84 Cb 0.03 -1.50 -0.11 0.00 1.43 0.00 0.00 31.44 31.29 1mg3 n GLU 84 CO 0.00 0.00 0.00 0.95 -0.16 0.00 0.00 177.13 177.92 1mg3 s THR 85 N -2.67 2.04 0.21 3.84 -4.23 0.18 -4.32 115.64 110.68 1mg3 s THR 85 Ca 0.24 -2.02 0.20 0.00 -1.18 0.00 0.00 61.69 58.93 1mg3 s THR 85 Cb 0.19 -1.98 0.16 0.00 1.34 0.00 0.00 72.50 72.21 1mg3 s THR 85 CO 0.46 -0.29 1.79 0.44 -0.54 0.00 0.00 174.62 176.48 1mg3 h ASP 86 N 3.09 0.00 -0.42 3.99 3.32 -1.84 -1.50 116.42 123.05 1mg3 h ASP 86 Ca -0.43 0.00 -0.09 0.00 0.02 0.00 0.00 57.03 56.53 1mg3 h ASP 86 Cb 1.21 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 40.75 1mg3 h ASP 86 CO 0.52 0.33 -0.08 0.58 -1.72 0.00 0.00 179.24 178.87 1mg3 h VAL 87 N 0.00 1.27 -0.12 -1.35 2.07 -1.89 0.80 116.25 117.03 1mg3 h VAL 87 Ca -0.00 -1.17 -0.08 0.00 0.82 0.00 0.00 66.70 66.26 1mg3 h VAL 87 Cb 0.80 1.16 0.00 0.00 -1.52 0.00 0.00 31.29 31.73 1mg3 h VAL 87 CO 0.04 0.40 -0.24 1.23 0.02 0.00 0.00 177.57 179.02 1mg3 h GLY 88 N 0.63 0.42 0.65 2.17 0.00 -1.67 -2.32 103.07 102.94 1mg3 h GLY 88 Ca 0.11 -0.50 0.07 0.00 0.00 0.00 0.00 47.33 47.01 1mg3 h GLY 88 CO 0.04 0.45 0.40 -2.00 0.00 0.00 0.00 176.54 175.43 1mg3 h LEU 89 N -0.03 0.59 0.50 3.11 6.46 -1.23 -0.90 115.31 123.82 1mg3 h LEU 89 Ca 0.00 0.03 -0.02 0.00 -0.12 0.00 0.00 57.88 57.78 1mg3 h LEU 89 Cb 0.83 -0.08 -0.00 0.00 -0.73 0.00 0.00 40.66 40.67 1mg3 h LEU 89 CO 0.05 0.37 -0.30 0.15 -0.62 0.00 0.00 178.44 178.10 1mg3 h PHE 90 N 0.73 -0.79 -0.96 1.25 3.57 -0.80 -2.15 116.94 117.78 1mg3 h PHE 90 Ca 0.33 -0.01 0.24 0.00 3.53 0.00 0.00 57.97 62.06 1mg3 h PHE 90 Cb 0.22 0.28 -0.07 0.00 2.79 0.00 0.00 35.95 39.18 1mg3 h PHE 90 CO -0.07 -0.47 0.65 0.77 -2.23 0.00 0.00 178.31 176.96 1mg3 h SER 91 N -0.76 0.32 0.06 0.41 0.02 -0.87 -0.25 113.55 112.48 1mg3 h SER 91 Ca -0.06 0.04 -0.00 0.00 -0.84 0.00 0.00 61.79 60.93 1mg3 h SER 91 Cb 0.62 -0.01 0.00 0.00 0.14 0.00 0.00 62.40 63.15 1mg3 h SER 91 CO 0.06 0.10 -0.03 0.74 -1.14 0.00 0.00 176.83 176.57 1mg3 h THR 92 N 0.30 1.09 0.03 -2.27 2.02 -0.55 0.28 112.91 113.82 1mg3 h THR 92 Ca 0.50 -0.51 -0.00 0.00 0.77 0.00 0.00 66.41 67.17 1mg3 h THR 92 Cb 1.44 1.43 0.00 0.00 -1.74 0.00 0.00 68.15 69.28 1mg3 h THR 92 CO -0.17 0.13 -0.02 -0.07 0.37 0.00 0.00 175.52 175.76 1mg3 h LEU 93 N -0.31 -0.04 0.48 2.58 3.38 -0.80 0.11 115.31 120.71 1mg3 h LEU 93 Ca -0.01 -0.22 -0.02 0.00 0.09 0.00 0.00 57.88 57.71 1mg3 h LEU 93 Cb 0.27 0.01 0.00 0.00 0.09 0.00 0.00 40.66 41.04 1mg3 h LEU 93 CO 0.01 0.20 -0.23 0.22 0.09 0.00 0.00 178.44 178.73 1mg3 h TYR 94 N -0.28 -0.60 0.00 1.13 3.20 -1.14 0.34 116.97 119.61 1mg3 h TYR 94 Ca -0.00 -0.01 0.00 0.00 3.14 0.00 0.00 58.73 61.85 1mg3 h TYR 94 Cb 0.26 0.20 0.00 0.00 1.54 0.00 0.00 36.73 38.73 1mg3 h TYR 94 CO 0.00 -0.35 -0.44 0.78 -1.64 0.00 0.00 178.16 176.52 1mg3 h GLY 95 N -0.70 0.00 0.00 1.82 0.00 -1.03 -3.16 103.07 100.00 1mg3 h GLY 95 Ca -0.07 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.26 1mg3 h GLY 95 CO 0.11 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.26 1mg3 n GLY 96 N 1.23 -0.77 0.00 4.60 0.00 0.37 -3.97 105.19 106.66 1mg3 n GLY 96 Ca 0.03 -1.68 0.00 0.00 0.00 0.00 0.00 46.02 44.37 1mg3 n GLY 96 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1mg3 n ALA 97 N -0.89 0.00 -2.98 4.61 0.00 0.23 -4.61 120.51 116.87 1mg3 n ALA 97 Ca 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 53.44 53.33 1mg3 n ALA 97 Cb 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 19.45 19.36 1mg3 n ALA 97 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1mg3 s THR 98 N 1.51 0.09 0.00 0.00 -4.23 -1.15 -4.92 115.64 106.95 1mg3 s THR 98 Ca 0.00 -0.78 0.00 0.00 -1.18 0.00 0.00 61.69 59.73 1mg3 s THR 98 Cb 0.00 -0.73 0.00 0.00 1.34 0.00 0.00 72.50 73.11 1mg3 s THR 98 CO 0.00 -0.43 0.00 0.61 -0.54 0.00 0.00 174.62 174.26 1mg3 n GLY 99 N 0.99 1.45 0.41 3.99 0.00 -1.26 -3.03 105.19 107.74 1mg3 n GLY 99 Ca -0.20 -0.63 0.00 0.00 0.00 0.00 0.00 46.02 45.18 1mg3 n GLY 99 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1mg3 n GLN 100 N 12.79 0.78 -3.90 1.61 6.02 -1.26 -4.25 117.38 129.17 1mg3 n GLN 100 Ca 0.00 0.00 -0.28 0.00 -0.01 0.00 0.00 57.00 56.71 1mg3 n GLN 100 Cb 0.00 -1.32 -0.12 0.00 1.02 0.00 0.00 30.24 29.82 1mg3 n GLN 100 CO 0.00 0.00 0.00 1.41 -1.01 0.00 0.00 177.06 177.46 1mg3 s MET 101 N -1.18 2.45 0.41 -1.09 1.75 -1.17 -5.08 119.30 115.39 1mg3 s MET 101 Ca 0.00 -3.31 0.08 0.00 -1.25 0.00 0.00 55.69 51.20 1mg3 s MET 101 Cb 0.00 -3.43 -0.03 0.00 2.84 0.00 0.00 34.83 34.21 1mg3 s MET 101 CO 0.00 -1.28 0.30 0.20 -0.65 0.00 0.00 175.02 173.60 1mg3 s GLY 102 N -1.39 2.17 -0.45 2.11 0.00 -1.26 0.78 107.32 109.28 1mg3 s GLY 102 Ca 0.24 -1.94 -0.46 0.00 0.00 0.00 0.00 44.72 42.56 1mg3 s GLY 102 CO -0.16 -1.76 1.58 -1.55 0.00 0.00 0.00 173.10 171.21 1mg3 n PRO 103 N -1.43 0.10 0.00 2.90 -0.04 -1.25 -4.53 135.00 130.74 1mg3 n PRO 103 Ca 0.02 0.04 0.14 0.00 -0.04 0.00 0.00 63.50 63.65 1mg3 n PRO 103 Cb 0.62 -1.55 0.60 0.00 -0.04 0.00 0.00 33.50 33.13 1mg3 n PRO 103 CO 0.00 0.00 0.00 -1.33 -0.04 0.00 0.00 175.50 174.13 1mg3 n MET 104 N 3.94 0.80 0.00 0.54 2.81 0.12 -4.22 117.12 121.11 1mg3 n MET 104 Ca 0.30 -0.31 0.01 0.00 -1.81 0.00 0.00 57.70 55.89 1mg3 n MET 104 Cb -0.03 -1.49 0.04 0.00 -0.71 0.00 0.00 33.22 31.02 1mg3 n MET 104 CO 0.00 0.00 0.00 -2.67 1.51 0.00 0.00 175.97 174.81 1mg3 n TRP 105 N -0.83 0.00 -0.09 2.03 4.27 -1.25 -1.30 117.44 120.27 1mg3 n TRP 105 Ca 0.15 0.00 -0.16 0.00 -3.89 0.00 0.00 57.50 53.60 1mg3 n TRP 105 Cb 0.28 -0.19 -0.13 0.00 -1.36 0.00 0.00 31.31 29.90 1mg3 n TRP 105 CO 0.00 0.00 0.00 0.41 -2.29 0.00 0.00 177.69 175.81 1mg3 n GLY 106 N -1.07 -0.59 0.09 -1.67 0.00 -1.26 -4.05 105.19 96.63 1mg3 n GLY 106 Ca 0.01 -0.22 -0.06 0.00 0.00 0.00 0.00 46.02 45.75 1mg3 n GLY 106 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1mg3 n SER 107 N -3.17 0.26 -4.60 1.61 7.64 -0.82 -4.97 113.62 109.57 1mg3 n SER 107 Ca -0.38 0.12 -0.31 0.00 1.01 0.00 0.00 58.87 59.31 1mg3 n SER 107 Cb 1.04 0.82 -0.10 0.00 -1.01 0.00 0.00 64.21 64.97 1mg3 n SER 107 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 1mg3 s LEU 108 N -5.52 3.17 0.48 -3.43 1.43 -0.42 -5.12 118.68 109.27 1mg3 s LEU 108 Ca -0.08 -0.26 -0.03 0.00 -1.03 0.00 0.00 54.13 52.73 1mg3 s LEU 108 Cb 0.08 -1.90 -0.02 0.00 0.03 0.00 0.00 46.19 44.38 1mg3 s LEU 108 CO 0.84 0.21 0.76 0.42 0.23 0.00 0.00 176.35 178.81 1mg3 s THR 109 N -1.16 4.41 0.57 5.49 -4.23 -1.26 -4.57 115.64 114.90 1mg3 s THR 109 Ca 0.21 -0.10 0.28 0.00 -1.18 0.00 0.00 61.69 60.90 1mg3 s THR 109 Cb -0.11 -3.67 0.37 0.00 1.34 0.00 0.00 72.50 70.43 1mg3 s THR 109 CO 0.13 -0.60 2.02 -0.07 -0.54 0.00 0.00 174.62 175.56 1mg3 h LEU 110 N 0.23 0.00 0.21 4.79 4.07 -1.72 -1.88 115.31 121.00 1mg3 h LEU 110 Ca -0.47 0.00 -0.35 0.00 0.08 0.00 0.00 57.88 57.15 1mg3 h LEU 110 Cb 1.23 0.00 0.02 0.00 1.08 0.00 0.00 40.66 42.99 1mg3 h LEU 110 CO 0.60 0.00 -1.67 -0.78 -1.08 0.00 0.00 178.44 175.52 1mg3 h ASP 111 N 0.00 0.68 0.21 -0.43 3.58 -1.68 -3.23 116.42 115.56 1mg3 h ASP 111 Ca 0.16 -0.93 -0.03 0.00 0.42 0.00 0.00 57.03 56.65 1mg3 h ASP 111 Cb 0.79 -0.22 -0.00 0.00 1.72 0.00 0.00 39.33 41.61 1mg3 h ASP 111 CO -0.00 1.77 -0.12 -0.33 -2.88 0.00 0.00 179.24 177.67 1mg3 h GLU 112 N 0.11 0.00 0.12 0.28 5.08 -1.68 -1.52 114.58 116.96 1mg3 h GLU 112 Ca -0.32 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.03 1mg3 h GLU 112 Cb 2.11 0.00 0.00 0.00 0.50 0.00 0.00 28.75 31.36 1mg3 h GLU 112 CO 0.20 0.12 -0.06 0.52 -1.00 0.00 0.00 179.01 178.80 1mg3 h MET 113 N 0.00 -0.15 -0.11 2.33 2.86 -1.47 -1.17 114.93 117.22 1mg3 h MET 113 Ca -0.00 0.01 -0.01 0.00 -2.06 0.00 0.00 59.70 57.64 1mg3 h MET 113 Cb 0.26 0.03 -0.01 0.00 0.06 0.00 0.00 31.60 31.95 1mg3 h MET 113 CO 0.02 0.25 0.03 -0.07 1.06 0.00 0.00 176.91 178.20 1mg3 h LEU 114 N -0.61 0.13 0.09 1.22 3.38 -1.47 0.23 115.31 118.27 1mg3 h LEU 114 Ca -0.02 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 57.94 1mg3 h LEU 114 Cb 0.48 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.20 1mg3 h LEU 114 CO 0.03 0.13 -0.04 0.03 0.09 0.00 0.00 178.44 178.68 1mg3 h ARG 115 N 0.15 -0.11 -0.80 1.13 3.08 -1.22 -1.95 114.38 114.66 1mg3 h ARG 115 Ca 0.04 0.01 0.08 0.00 0.07 0.00 0.00 59.98 60.18 1mg3 h ARG 115 Cb 0.06 0.03 -0.07 0.00 0.08 0.00 0.00 29.97 30.06 1mg3 h ARG 115 CO -0.00 0.39 0.46 1.15 -1.07 0.00 0.00 179.97 180.89 1mg3 h THR 116 N -0.70 0.94 -0.65 2.04 2.02 -0.79 -0.60 112.91 115.17 1mg3 h THR 116 Ca -0.01 -0.27 0.04 0.00 0.77 0.00 0.00 66.41 66.94 1mg3 h THR 116 Cb 0.56 0.08 -0.05 0.00 -1.74 0.00 0.00 68.15 66.99 1mg3 h THR 116 CO 0.02 0.14 0.38 0.24 0.37 0.00 0.00 175.52 176.68 1mg3 h MET 117 N 0.79 0.71 -0.90 6.66 2.86 -0.56 -1.77 114.93 122.72 1mg3 h MET 117 Ca 0.37 -0.04 0.11 0.00 -2.06 0.00 0.00 59.70 58.08 1mg3 h MET 117 Cb 0.30 -0.16 -0.07 0.00 0.06 0.00 0.00 31.60 31.73 1mg3 h MET 117 CO -0.22 0.47 0.58 0.00 1.06 0.00 0.00 176.91 178.79 1mg3 h ALA 118 N 1.31 1.67 -0.08 6.32 0.00 -0.30 -1.24 119.26 126.93 1mg3 h ALA 118 Ca 0.27 0.00 -0.21 0.00 0.00 0.00 0.00 54.91 54.98 1mg3 h ALA 118 Cb 0.09 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 17.70 1mg3 h ALA 118 CO -0.14 0.14 -0.80 2.35 0.00 0.00 0.00 179.25 180.80 1mg3 h TRP 119 N 0.85 0.73 -0.47 0.00 2.91 -0.91 -2.17 115.95 116.89 1mg3 h TRP 119 Ca 0.42 -0.34 -0.01 0.00 1.13 0.00 0.00 58.89 60.09 1mg3 h TRP 119 Cb 0.47 -0.11 -0.02 0.00 -0.51 0.00 0.00 29.16 28.99 1mg3 h TRP 119 CO -0.00 1.13 0.24 0.28 -1.03 0.00 0.00 178.44 179.06 1mg3 h VAL 120 N 0.35 1.15 -0.11 2.65 2.07 -0.48 -1.34 116.25 120.53 1mg3 h VAL 120 Ca -0.05 -0.41 -0.20 0.00 0.82 0.00 0.00 66.70 66.87 1mg3 h VAL 120 Cb 1.41 0.54 0.00 0.00 -1.52 0.00 0.00 31.29 31.71 1mg3 h VAL 120 CO 0.15 0.17 -0.73 0.03 0.02 0.00 0.00 177.57 177.20 1mg3 h ARG 121 N 0.65 0.56 0.00 1.57 2.47 -1.13 -3.04 114.38 115.46 1mg3 h ARG 121 Ca 0.17 -0.45 -0.03 0.00 -1.26 0.00 0.00 59.98 58.41 1mg3 h ARG 121 Cb 0.04 0.09 -0.00 0.00 -1.65 0.00 0.00 29.97 28.45 1mg3 h ARG 121 CO -0.03 1.07 -0.14 1.25 0.56 0.00 0.00 179.97 182.69 1mg3 h HIS 122 N 0.38 0.00 0.00 3.04 2.76 -0.61 -1.53 115.15 119.19 1mg3 h HIS 122 Ca -0.04 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.13 1mg3 h HIS 122 Cb 1.33 0.00 0.00 0.00 1.55 0.00 0.00 27.41 30.29 1mg3 h HIS 122 CO 0.06 0.14 0.00 1.28 -1.30 0.00 0.00 177.93 178.11 1mg3 n LEU 123 N -4.21 0.00 -4.63 0.26 4.77 -0.68 -4.51 117.00 108.00 1mg3 n LEU 123 Ca -0.02 0.32 -0.48 0.00 -0.03 0.00 0.00 56.01 55.80 1mg3 n LEU 123 Cb 0.21 -0.32 -0.04 0.00 -2.33 0.00 0.00 43.42 40.94 1mg3 n LEU 123 CO 0.34 -0.03 1.00 0.00 -1.33 0.00 0.00 177.39 177.38 1mg3 n TYR 124 N -1.32 1.88 0.81 -1.77 9.36 -0.58 -4.49 117.16 121.05 1mg3 n TYR 124 Ca 0.12 0.47 0.09 0.00 3.32 0.00 0.00 57.90 61.90 1mg3 n TYR 124 Cb 0.24 -2.43 -0.01 0.00 -0.63 0.00 0.00 39.34 36.51 1mg3 n TYR 124 CO 0.00 0.00 0.00 0.25 0.22 0.00 0.00 176.86 177.33 1mg3 n THR 125 N 2.59 0.00 -0.46 2.97 -2.24 -0.77 -1.30 114.28 115.07 1mg3 n THR 125 Ca 0.16 -0.29 0.00 0.00 -2.27 0.00 0.00 64.05 61.65 1mg3 n THR 125 Cb 0.26 1.20 0.00 0.00 -2.10 0.00 0.00 70.33 69.68 1mg3 n THR 125 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1mg3 n GLY 126 N 1.25 -2.42 3.74 3.38 0.00 -1.26 -4.61 105.19 105.27 1mg3 n GLY 126 Ca 0.07 -1.44 -0.39 0.00 0.00 0.00 0.00 46.02 44.26 1mg3 n GLY 126 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1mg3 s ASP 127 N -1.50 6.89 0.20 1.61 2.15 -1.26 -4.47 116.67 120.28 1mg3 s ASP 127 Ca 0.00 1.06 -0.22 0.00 0.43 0.00 0.00 52.55 53.82 1mg3 s ASP 127 Cb 0.00 -2.35 0.13 0.00 -0.30 0.00 0.00 42.92 40.40 1mg3 s ASP 127 CO 0.00 0.00 1.56 -0.65 -0.17 0.00 0.00 175.17 175.91 1mg3 h PRO 128 N 6.34 -0.10 -0.93 4.34 0.11 -1.90 0.93 132.00 140.79 1mg3 h PRO 128 Ca -0.43 0.01 0.27 0.00 0.11 0.00 0.00 66.00 65.96 1mg3 h PRO 128 Cb 1.19 0.02 -0.04 0.00 0.11 0.00 0.00 31.00 32.29 1mg3 h PRO 128 CO 0.73 -0.07 1.08 -0.22 -0.21 0.00 0.00 178.00 179.31 1mg3 h LYS 129 N -0.10 0.00 0.00 1.05 3.11 -1.93 0.66 116.57 119.36 1mg3 h LYS 129 Ca 0.26 0.00 -0.23 0.00 -2.81 0.00 0.00 60.65 57.87 1mg3 h LYS 129 Cb 0.56 0.00 -0.04 0.00 -1.00 0.00 0.00 32.23 31.75 1mg3 h LYS 129 CO -0.82 0.00 -1.69 -0.25 -2.81 0.00 0.00 179.45 173.87 1mg3 n ASP 130 N -3.34 0.69 -4.23 4.20 8.00 0.32 -4.75 116.55 117.44 1mg3 n ASP 130 Ca 0.20 0.31 -0.17 0.00 0.71 0.00 0.00 54.79 55.85 1mg3 n ASP 130 Cb 1.37 0.31 -0.09 0.00 -0.02 0.00 0.00 41.12 42.68 1mg3 n ASP 130 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1mg3 n ALA 131 N -2.50 0.35 0.34 2.24 0.00 0.23 -4.66 120.51 116.52 1mg3 n ALA 131 Ca -0.15 -2.01 0.05 0.00 0.00 0.00 0.00 53.44 51.32 1mg3 n ALA 131 Cb 0.94 -2.75 0.21 0.00 0.00 0.00 0.00 19.45 17.85 1mg3 n ALA 131 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 1mg3 n SER 132 N 14.27 0.00 -1.26 0.00 3.41 -1.26 -1.93 113.62 126.84 1mg3 n SER 132 Ca 0.33 0.44 0.07 0.00 -0.26 0.00 0.00 58.87 59.45 1mg3 n SER 132 Cb 0.45 -0.47 0.27 0.00 -0.26 0.00 0.00 64.21 64.21 1mg3 n SER 132 CO 0.00 0.00 0.00 -2.67 -0.16 0.00 0.00 175.04 172.21 1mg3 n TRP 133 N -1.47 1.13 -4.63 7.33 2.14 -1.26 -4.91 117.44 115.77 1mg3 n TRP 133 Ca 0.03 -0.45 -0.25 0.00 2.07 0.00 0.00 57.50 58.90 1mg3 n TRP 133 Cb 0.10 -0.20 -0.14 0.00 -0.81 0.00 0.00 31.31 30.26 1mg3 n TRP 133 CO 0.00 0.00 0.00 -0.51 2.07 0.00 0.00 177.69 179.25 1mg3 s LEU 134 N -1.51 2.16 0.97 5.67 1.02 -0.81 -4.93 118.68 121.24 1mg3 s LEU 134 Ca 0.38 -0.50 -0.12 0.00 0.02 0.00 0.00 54.13 53.90 1mg3 s LEU 134 Cb 0.25 -0.94 0.17 0.00 0.02 0.00 0.00 46.19 45.69 1mg3 s LEU 134 CO 0.18 0.15 1.11 0.42 0.02 0.00 0.00 176.35 178.23 1mg3 s THR 135 N -0.78 2.04 0.09 5.49 -4.23 -1.26 -4.76 115.64 112.24 1mg3 s THR 135 Ca 0.07 0.01 -0.23 0.00 -1.18 0.00 0.00 61.69 60.37 1mg3 s THR 135 Cb -0.09 -2.61 -0.14 0.00 1.34 0.00 0.00 72.50 71.00 1mg3 s THR 135 CO 0.02 -0.02 1.73 0.44 -0.54 0.00 0.00 174.62 176.25 1mg3 h ASP 136 N -1.74 0.03 -0.85 3.99 3.45 -1.99 -0.77 116.42 118.54 1mg3 h ASP 136 Ca -0.53 -0.01 0.13 0.00 0.43 0.00 0.00 57.03 57.05 1mg3 h ASP 136 Cb 1.33 -0.01 -0.09 0.00 -0.56 0.00 0.00 39.33 40.00 1mg3 h ASP 136 CO 0.59 0.04 0.45 -0.33 -1.57 0.00 0.00 179.24 178.42 1mg3 h GLU 137 N 0.02 0.66 -0.10 3.56 3.07 -2.00 -1.02 114.58 118.77 1mg3 h GLU 137 Ca 0.01 -0.04 -0.14 0.00 -0.50 0.00 0.00 59.36 58.69 1mg3 h GLU 137 Cb 0.01 -0.15 -0.01 0.00 -0.84 0.00 0.00 28.75 27.76 1mg3 h GLU 137 CO -0.00 0.43 -0.56 1.96 -1.40 0.00 0.00 179.01 179.45 1mg3 h GLN 138 N 0.68 0.30 -0.19 2.33 4.20 -1.84 -2.66 115.11 117.94 1mg3 h GLN 138 Ca 0.45 -0.19 -0.08 0.00 0.06 0.00 0.00 58.65 58.89 1mg3 h GLN 138 Cb 0.58 0.02 -0.01 0.00 0.30 0.00 0.00 27.48 28.37 1mg3 h GLN 138 CO -0.33 0.78 -0.23 0.87 -0.67 0.00 0.00 178.83 179.25 1mg3 h LYS 139 N 0.23 0.33 -0.32 1.46 1.57 0.07 -1.77 116.57 118.14 1mg3 h LYS 139 Ca 0.00 -0.11 -0.10 0.00 -1.87 0.00 0.00 60.65 58.57 1mg3 h LYS 139 Cb 1.05 -0.03 -0.01 0.00 0.08 0.00 0.00 32.23 33.32 1mg3 h LYS 139 CO 0.09 0.55 -0.22 0.00 -0.57 0.00 0.00 179.45 179.29 1mg3 h ALA 140 N 1.46 1.02 -0.32 3.86 0.00 -0.92 -3.06 119.26 121.30 1mg3 h ALA 140 Ca 0.05 -0.35 0.00 0.00 0.00 0.00 0.00 54.91 54.61 1mg3 h ALA 140 Cb 0.57 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.23 1mg3 h ALA 140 CO 0.04 0.59 0.00 0.41 0.00 0.00 0.00 179.25 180.29 1mg3 n GLY 141 N -0.34 1.45 3.76 0.00 0.00 -1.08 -4.95 105.19 104.02 1mg3 n GLY 141 Ca 0.00 -0.69 -0.39 0.00 0.00 0.00 0.00 46.02 44.93 1mg3 n GLY 141 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1mg3 s PHE 142 N -1.60 3.75 -0.09 1.61 5.36 -0.69 -5.07 117.98 121.26 1mg3 s PHE 142 Ca 0.37 1.41 0.03 0.00 -0.96 0.00 0.00 56.93 57.77 1mg3 s PHE 142 Cb 0.22 -2.74 0.01 0.00 -0.34 0.00 0.00 43.02 40.17 1mg3 s PHE 142 CO 0.31 0.34 -0.17 0.95 -1.46 0.00 0.00 175.22 175.19 1mg3 s THR 143 N -0.29 1.54 0.52 0.12 -4.23 -1.26 -4.85 115.64 107.19 1mg3 s THR 143 Ca 0.36 -0.70 -0.20 0.00 -1.18 0.00 0.00 61.69 59.97 1mg3 s THR 143 Cb -0.20 -1.37 -0.09 0.00 1.34 0.00 0.00 72.50 72.17 1mg3 s THR 143 CO 0.22 0.45 0.68 -2.65 -0.54 0.00 0.00 174.62 172.77 1mg3 n PRO 144 N 3.85 0.72 -1.92 3.99 -0.02 -1.26 -4.89 135.00 135.47 1mg3 n PRO 144 Ca -0.21 0.27 -0.33 0.00 -2.02 0.00 0.00 63.50 61.21 1mg3 n PRO 144 Cb 0.52 -1.79 0.03 0.00 -0.02 0.00 0.00 33.50 32.24 1mg3 n PRO 144 CO 0.00 0.00 0.00 0.12 1.98 0.00 0.00 175.50 177.60 1mg3 s PHE 145 N -1.57 2.71 -0.30 6.00 5.36 -0.42 -4.97 117.98 124.79 1mg3 s PHE 145 Ca 0.68 1.54 -0.13 0.00 -0.96 0.00 0.00 56.93 58.06 1mg3 s PHE 145 Cb -0.49 -3.16 0.14 0.00 -0.34 0.00 0.00 43.02 39.17 1mg3 s PHE 145 CO 0.54 -1.54 0.80 -0.65 -1.46 0.00 0.00 175.22 172.91 1mg3 s GLN 146 N -3.92 0.48 0.00 10.12 -0.21 -1.26 -4.80 119.66 120.07 1mg3 s GLN 146 Ca 0.67 1.12 0.00 0.00 0.02 0.00 0.00 55.36 57.17 1mg3 s GLN 146 Cb -0.20 0.58 0.00 0.00 1.00 0.00 0.00 33.01 34.39 1mg3 s GLN 146 CO 0.37 -0.15 0.22 -2.30 -2.12 0.00 0.00 175.29 171.31