#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 4.78 0.23 0.00 0.04 -1.26 -5.01 135.00 133.77 1mg3 s PRO 2 Ca 0.00 1.46 -0.31 0.00 0.04 0.00 0.00 61.00 62.19 1mg3 s PRO 2 Cb 0.00 -3.32 -0.10 0.00 0.04 0.00 0.00 34.50 31.12 1mg3 s PRO 2 CO 0.00 0.40 1.53 -0.65 0.04 0.00 0.00 177.00 178.32 1mg3 s GLN 3 N -0.69 4.21 -0.37 4.56 1.11 -1.26 -4.98 119.66 122.24 1mg3 s GLN 3 Ca 0.43 2.39 -0.02 0.00 0.01 0.00 0.00 55.36 58.17 1mg3 s GLN 3 Cb -0.25 -3.11 0.09 0.00 -1.01 0.00 0.00 33.01 28.73 1mg3 s GLN 3 CO 0.31 -0.54 0.13 -0.06 0.01 0.00 0.00 175.29 175.13 1mg3 s PHE 4 N 0.46 3.49 0.30 0.91 0.08 -1.26 -5.02 117.98 116.94 1mg3 s PHE 4 Ca 0.65 -2.24 0.11 0.00 0.12 0.00 0.00 56.93 55.57 1mg3 s PHE 4 Cb -0.44 -2.83 -0.05 0.00 -0.57 0.00 0.00 43.02 39.13 1mg3 s PHE 4 CO 0.39 -0.91 -0.16 -0.06 -0.10 0.00 0.00 175.22 174.38 1mg3 s PHE 5 N 1.17 2.34 -0.12 0.36 0.08 -1.26 -1.58 117.98 118.97 1mg3 s PHE 5 Ca 0.04 -0.38 -0.29 0.00 0.12 0.00 0.00 56.93 56.41 1mg3 s PHE 5 Cb -0.21 -1.12 -0.02 0.00 -0.57 0.00 0.00 43.02 41.09 1mg3 s PHE 5 CO -0.03 0.67 1.31 1.21 -0.10 0.00 0.00 175.22 178.29 1mg3 s ASN 6 N -3.55 6.92 0.00 1.36 3.84 -0.07 -4.77 114.94 118.67 1mg3 s ASN 6 Ca 0.31 1.81 0.00 0.00 0.21 0.00 0.00 52.86 55.19 1mg3 s ASN 6 Cb -0.03 -2.54 0.00 0.00 -0.55 0.00 0.00 41.25 38.13 1mg3 s ASN 6 CO 0.16 -0.75 0.87 2.30 -2.79 0.00 0.00 177.10 176.88 1mg3 n ILE 7 N 5.23 1.52 -0.03 -5.21 -5.35 -1.26 -0.86 119.36 113.39 1mg3 n ILE 7 Ca 0.14 0.46 -0.08 0.00 -0.27 0.00 0.00 62.75 63.00 1mg3 n ILE 7 Cb 0.45 -1.46 -0.03 0.00 -1.74 0.00 0.00 39.64 36.86 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 -1.37 1.15 0.47 7.28 -0.00 -1.26 -4.76 119.36 120.87 1mg3 n ILE 8 Ca 0.00 0.12 0.11 0.00 -0.00 0.00 0.00 62.75 62.98 1mg3 n ILE 8 Cb 0.08 -1.86 0.27 0.00 -0.00 0.00 0.00 39.64 38.12 1mg3 n ILE 8 CO 0.00 0.00 0.00 -0.90 -0.00 0.00 0.00 176.55 175.65 1mg3 n ASP 9 N -3.83 2.91 0.00 4.38 3.85 -1.22 -4.94 116.55 117.69 1mg3 n ASP 9 Ca -0.13 -1.93 0.00 0.00 -0.71 0.00 0.00 54.79 52.01 1mg3 n ASP 9 Cb 0.40 -0.27 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 1.39 0.01 3.77 6.12 0.00 -0.04 -4.94 105.19 111.50 1mg3 n GLY 10 Ca 0.19 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.80 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 -2.01 6.93 0.43 1.61 1.04 -1.26 -4.46 113.70 115.97 1mg3 s SER 11 Ca 0.00 2.47 -0.25 0.00 0.48 0.00 0.00 55.95 58.65 1mg3 s SER 11 Cb 0.00 -2.63 -0.09 0.00 0.10 0.00 0.00 66.02 63.39 1mg3 s SER 11 CO 0.00 -0.40 1.26 -0.81 0.98 0.00 0.00 173.24 174.27 1mg3 n PRO 12 N 0.83 1.87 -2.60 4.02 -0.04 -1.26 -0.89 135.00 136.92 1mg3 n PRO 12 Ca 0.00 0.67 -0.42 0.00 -0.04 0.00 0.00 63.50 63.70 1mg3 n PRO 12 Cb 0.44 -2.38 -0.03 0.00 -0.04 0.00 0.00 33.50 31.50 1mg3 n PRO 12 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1mg3 s LEU 13 N -1.75 4.27 -0.44 1.53 1.43 -0.61 -4.75 118.68 118.36 1mg3 s LEU 13 Ca 0.62 1.65 -0.22 0.00 -1.03 0.00 0.00 54.13 55.15 1mg3 s LEU 13 Cb -0.50 -3.56 0.02 0.00 0.03 0.00 0.00 46.19 42.18 1mg3 s LEU 13 CO 0.57 -0.48 0.74 0.21 0.23 0.00 0.00 176.35 177.62 1mg3 s ASN 14 N 1.21 6.40 0.00 2.29 2.47 -1.26 -4.92 114.94 121.13 1mg3 s ASN 14 Ca 0.51 -0.13 0.24 0.00 0.42 0.00 0.00 52.86 53.91 1mg3 s ASN 14 Cb -0.21 -2.37 1.26 0.00 -1.45 0.00 0.00 41.25 38.48 1mg3 s ASN 14 CO 0.20 -0.86 1.82 0.49 -3.72 0.00 0.00 177.10 175.03 1mg3 n PHE 15 N 6.55 0.00 0.40 0.43 3.01 -1.26 -2.93 117.46 123.66 1mg3 n PHE 15 Ca 0.01 0.00 0.10 0.00 1.01 0.00 0.00 57.45 58.58 1mg3 n PHE 15 Cb 0.48 -0.26 0.44 0.00 -0.01 0.00 0.00 39.48 40.13 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 -1.26 0.48 0.09 4.37 10.43 -1.26 -1.45 116.55 127.96 1mg3 n ASP 16 Ca 0.12 0.63 0.12 0.00 2.57 0.00 0.00 54.79 58.23 1mg3 n ASP 16 Cb 0.18 -0.73 0.22 0.00 1.84 0.00 0.00 41.12 42.64 1mg3 n ASP 16 CO 0.00 0.00 0.00 0.44 -1.07 0.00 0.00 177.20 176.57 1mg3 h ASP 17 N 0.00 0.00 -3.79 -2.24 3.45 -1.95 -3.47 116.42 108.43 1mg3 h ASP 17 Ca 0.00 -0.12 -0.53 0.00 0.43 0.00 0.00 57.03 56.82 1mg3 h ASP 17 Cb 0.31 0.00 0.07 0.00 -0.56 0.00 0.00 39.33 39.15 1mg3 h ASP 17 CO 0.00 0.06 0.68 0.00 -1.57 0.00 0.00 179.24 178.41 1mg3 s ALA 18 N -3.17 3.53 0.26 3.45 0.00 -0.53 -4.68 121.76 120.62 1mg3 s ALA 18 Ca 0.07 1.31 -0.30 0.00 0.00 0.00 0.00 51.96 53.03 1mg3 s ALA 18 Cb 0.12 -3.51 -0.13 0.00 0.00 0.00 0.00 23.12 19.60 1mg3 s ALA 18 CO 0.69 -0.71 1.34 -1.33 0.00 0.00 0.00 175.76 175.75 1mg3 n MET 19 N 1.07 1.95 0.26 0.00 2.81 -1.25 -4.83 117.12 117.13 1mg3 n MET 19 Ca 0.01 0.69 0.10 0.00 -1.81 0.00 0.00 57.70 56.70 1mg3 n MET 19 Cb 0.41 -2.30 0.68 0.00 -0.71 0.00 0.00 33.22 31.30 1mg3 n MET 19 CO 0.00 0.00 0.00 1.49 1.51 0.00 0.00 175.97 178.97 1mg3 h GLU 20 N 3.65 0.00 -5.99 0.03 4.81 -1.95 -3.41 114.58 111.72 1mg3 h GLU 20 Ca -0.45 0.00 -0.60 0.00 -0.13 0.00 0.00 59.36 58.19 1mg3 h GLU 20 Cb 1.29 0.00 -0.09 0.00 0.63 0.00 0.00 28.75 30.57 1mg3 h GLU 20 CO 0.71 0.12 0.55 -2.00 -0.73 0.00 0.00 179.01 177.66 1mg3 s GLU 21 N -4.44 3.90 0.00 1.92 2.56 -1.26 -4.14 118.70 117.24 1mg3 s GLU 21 Ca -0.04 0.63 0.00 0.00 0.00 0.00 0.00 54.97 55.56 1mg3 s GLU 21 Cb 0.14 -3.77 0.00 0.00 2.00 0.00 0.00 34.13 32.50 1mg3 s GLU 21 CO 0.62 -0.85 0.00 0.41 -0.56 0.00 0.00 175.26 174.88 1mg3 n GLY 22 N 4.26 1.64 0.01 -1.50 0.00 -1.26 -4.70 105.19 103.64 1mg3 n GLY 22 Ca 0.06 0.00 0.06 0.00 0.00 0.00 0.00 46.02 46.15 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 -0.60 0.43 -0.05 1.61 1.74 -1.26 -2.80 116.66 115.74 1mg3 n ARG 23 Ca 0.00 -0.11 -0.15 0.00 -0.77 0.00 0.00 57.85 56.82 1mg3 n ARG 23 Cb 0.00 -1.29 -0.07 0.00 -1.02 0.00 0.00 32.46 30.08 1mg3 n ARG 23 CO 0.00 0.00 0.00 0.38 -1.52 0.00 0.00 177.63 176.49 1mg3 h ASP 24 N 0.00 0.68 -0.64 0.55 3.04 -1.94 -3.41 116.42 114.69 1mg3 h ASP 24 Ca 0.00 -0.59 -0.38 0.00 -3.24 0.00 0.00 57.03 52.82 1mg3 h ASP 24 Cb 0.56 -0.20 0.07 0.00 -1.04 0.00 0.00 39.33 38.72 1mg3 h ASP 24 CO 0.00 1.15 -0.35 0.35 -2.04 0.00 0.00 179.24 178.35 1mg3 n THR 25 N -4.23 1.03 -0.27 1.15 -2.24 -1.26 -4.55 114.28 103.92 1mg3 n THR 25 Ca -0.07 -0.29 0.10 0.00 -2.27 0.00 0.00 64.05 61.52 1mg3 n THR 25 Cb 0.57 0.00 0.35 0.00 -2.10 0.00 0.00 70.33 69.15 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 0.52 0.73 0.16 -0.78 4.57 -1.99 -2.08 114.58 115.71 1mg3 h GLU 26 Ca -0.17 -0.04 0.01 0.00 -1.18 0.00 0.00 59.36 57.97 1mg3 h GLU 26 Cb 0.84 -0.16 -0.02 0.00 -0.16 0.00 0.00 28.75 29.24 1mg3 h GLU 26 CO 0.32 0.48 -0.21 0.00 -1.18 0.00 0.00 179.01 178.43 1mg3 h ALA 27 N 1.59 -0.39 -0.78 2.92 0.00 -1.97 0.39 119.26 121.02 1mg3 h ALA 27 Ca 0.43 -0.05 0.06 0.00 0.00 0.00 0.00 54.91 55.34 1mg3 h ALA 27 Cb 0.59 0.31 -0.06 0.00 0.00 0.00 0.00 17.79 18.64 1mg3 h ALA 27 CO -0.19 -0.75 0.47 0.28 0.00 0.00 0.00 179.25 179.06 1mg3 h VAL 28 N -0.42 1.03 -0.10 0.00 2.07 -1.71 0.69 116.25 117.81 1mg3 h VAL 28 Ca 0.01 -0.30 -0.00 0.00 0.82 0.00 0.00 66.70 67.23 1mg3 h VAL 28 Cb 0.42 0.08 -0.00 0.00 -1.52 0.00 0.00 31.29 30.26 1mg3 h VAL 28 CO -0.08 0.16 0.05 0.11 0.02 0.00 0.00 177.57 177.83 1mg3 h LYS 29 N 0.87 0.14 -0.19 1.57 1.57 -0.83 -0.80 116.57 118.90 1mg3 h LYS 29 Ca 0.34 -0.02 -0.10 0.00 -1.87 0.00 0.00 60.65 59.00 1mg3 h LYS 29 Cb 0.15 -0.03 -0.01 0.00 0.08 0.00 0.00 32.23 32.42 1mg3 h LYS 29 CO -0.16 0.20 -0.33 1.25 -0.57 0.00 0.00 179.45 179.83 1mg3 h HIS 30 N 0.05 0.44 0.60 -1.35 2.76 0.43 -2.74 115.15 115.33 1mg3 h HIS 30 Ca 0.03 -0.10 -0.03 0.00 -2.20 0.00 0.00 60.37 58.07 1mg3 h HIS 30 Cb 0.10 -0.10 0.01 0.00 1.55 0.00 0.00 27.41 28.96 1mg3 h HIS 30 CO -0.04 0.67 -0.29 0.35 -1.30 0.00 0.00 177.93 177.32 1mg3 h PHE 31 N 0.33 -0.74 -0.36 5.26 3.57 0.58 -1.16 116.94 124.41 1mg3 h PHE 31 Ca 0.04 -0.02 0.10 0.00 3.53 0.00 0.00 57.97 61.63 1mg3 h PHE 31 Cb 0.74 0.25 -0.01 0.00 2.79 0.00 0.00 35.95 39.71 1mg3 h PHE 31 CO 0.02 -0.42 0.35 -0.07 -2.23 0.00 0.00 178.31 175.96 1mg3 h LEU 32 N -1.14 0.00 0.04 0.59 3.38 -1.18 1.27 115.31 118.27 1mg3 h LEU 32 Ca -0.08 0.00 -0.31 0.00 0.09 0.00 0.00 57.88 57.58 1mg3 h LEU 32 Cb 0.65 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.37 1mg3 h LEU 32 CO 0.13 0.00 -1.72 -0.08 0.09 0.00 0.00 178.44 176.87 1mg3 h GLU 33 N 0.00 0.09 0.00 1.13 4.81 -1.44 -3.37 114.58 115.80 1mg3 h GLU 33 Ca 0.17 -0.15 0.00 0.00 -0.13 0.00 0.00 59.36 59.25 1mg3 h GLU 33 Cb 0.86 0.05 0.00 0.00 0.63 0.00 0.00 28.75 30.30 1mg3 h GLU 33 CO -0.00 0.75 0.00 0.25 -0.73 0.00 0.00 179.01 179.28 1mg3 n THR 34 N -3.20 0.72 -1.36 0.32 -2.24 -0.45 -3.74 114.28 104.33 1mg3 n THR 34 Ca -0.19 -0.72 -0.14 0.00 -2.27 0.00 0.00 64.05 60.73 1mg3 n THR 34 Cb 1.04 0.64 -0.06 0.00 -2.10 0.00 0.00 70.33 69.86 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 -0.36 1.29 3.74 3.38 0.00 0.43 -4.93 105.19 108.74 1mg3 n GLY 35 Ca 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.67 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 -3.07 3.10 -0.74 1.61 2.12 -1.24 -4.30 118.70 116.17 1mg3 s GLU 36 Ca 0.00 -0.34 -0.09 0.00 0.36 0.00 0.00 54.97 54.90 1mg3 s GLU 36 Cb 0.00 -2.90 0.19 0.00 0.26 0.00 0.00 34.13 31.69 1mg3 s GLU 36 CO 0.00 0.72 0.63 1.21 -0.54 0.00 0.00 175.26 177.28 1mg3 s ASN 37 N -0.94 6.11 0.32 -1.70 2.47 -1.26 -3.39 114.94 116.56 1mg3 s ASN 37 Ca 0.14 -2.77 0.11 0.00 0.42 0.00 0.00 52.86 50.76 1mg3 s ASN 37 Cb -0.11 -2.06 0.61 0.00 -1.45 0.00 0.00 41.25 38.24 1mg3 s ASN 37 CO 0.03 -0.48 1.22 1.33 -3.72 0.00 0.00 177.10 175.47 1mg3 n VAL 38 N 3.75 0.53 0.90 -5.21 0.24 -1.26 -0.82 118.33 116.45 1mg3 n VAL 38 Ca 0.11 0.74 0.13 0.00 -2.04 0.00 0.00 64.34 63.29 1mg3 n VAL 38 Cb 0.43 -1.74 0.43 0.00 -1.47 0.00 0.00 33.84 31.49 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 -2.01 0.19 -1.59 6.34 4.01 -1.26 -4.80 117.16 118.04 1mg3 n TYR 39 Ca -0.01 0.06 -0.48 0.00 -0.16 0.00 0.00 57.90 57.31 1mg3 n TYR 39 Cb 0.38 -0.51 -0.05 0.00 -0.31 0.00 0.00 39.34 38.85 1mg3 n TYR 39 CO 0.00 0.00 0.00 0.09 -0.46 0.00 0.00 176.86 176.49 1mg3 n ASN 40 N -1.67 3.01 -3.36 7.72 3.02 -0.00 -1.66 115.26 122.31 1mg3 n ASN 40 Ca 0.06 0.60 -0.16 0.00 -0.03 0.00 0.00 54.58 55.05 1mg3 n ASN 40 Cb 0.36 -1.39 0.08 0.00 -0.61 0.00 0.00 39.78 38.23 1mg3 n ASN 40 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1mg3 n GLU 41 N 7.67 -5.61 -3.66 3.52 -0.58 -1.26 -4.99 120.64 115.73 1mg3 n GLU 41 Ca 0.30 0.84 -0.39 0.00 -0.42 0.00 0.00 57.16 57.50 1mg3 n GLU 41 Cb 0.31 -5.82 -0.10 0.00 -0.57 0.00 0.00 31.44 25.27 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 -4.14 5.48 0.31 1.62 3.68 -0.66 -4.99 116.67 117.97 1mg3 s ASP 42 Ca 0.10 -1.98 0.04 0.00 2.13 0.00 0.00 52.55 52.84 1mg3 s ASP 42 Cb -0.01 -1.92 0.81 0.00 -1.45 0.00 0.00 42.92 40.34 1mg3 s ASP 42 CO 0.72 -0.62 1.61 1.55 0.13 0.00 0.00 175.17 178.56 1mg3 h PRO 43 N 8.25 0.09 -0.07 4.34 0.13 -1.94 0.39 132.00 143.19 1mg3 h PRO 43 Ca -0.17 -0.01 -0.01 0.00 -0.87 0.00 0.00 66.00 64.95 1mg3 h PRO 43 Cb 1.06 -0.02 -0.00 0.00 0.13 0.00 0.00 31.00 32.16 1mg3 h PRO 43 CO 0.78 0.06 0.02 0.93 -0.23 0.00 0.00 178.00 179.56 1mg3 h GLU 44 N 0.09 0.10 0.04 0.86 5.08 -1.98 -3.05 114.58 115.72 1mg3 h GLU 44 Ca 0.61 -0.01 -0.32 0.00 -1.00 0.00 0.00 59.36 58.64 1mg3 h GLU 44 Cb 1.31 -0.02 -0.04 0.00 0.50 0.00 0.00 28.75 30.49 1mg3 h GLU 44 CO -0.78 0.10 -1.81 -0.89 -1.00 0.00 0.00 179.01 174.62 1mg3 n ILE 45 N -4.49 1.66 -0.28 3.13 -0.00 0.12 -4.52 119.36 114.97 1mg3 n ILE 45 Ca -0.02 -0.76 0.10 0.00 -0.00 0.00 0.00 62.75 62.08 1mg3 n ILE 45 Cb 0.11 -1.23 0.25 0.00 -0.00 0.00 0.00 39.64 38.77 1mg3 n ILE 45 CO 0.00 0.00 0.00 -0.07 -0.00 0.00 0.00 176.55 176.48 1mg3 h LEU 46 N 0.02 -0.06 -0.46 1.39 3.38 -1.03 -2.13 115.31 116.41 1mg3 h LEU 46 Ca -0.33 0.19 0.08 0.00 0.09 0.00 0.00 57.88 57.90 1mg3 h LEU 46 Cb 2.02 0.27 -0.06 0.00 0.09 0.00 0.00 40.66 42.98 1mg3 h LEU 46 CO 0.08 -0.14 0.09 -0.65 0.09 0.00 0.00 178.44 177.91 1mg3 h PRO 47 N 0.20 0.21 0.00 1.13 0.11 -1.80 -0.70 132.00 131.16 1mg3 h PRO 47 Ca 0.51 -0.01 -0.14 0.00 0.11 0.00 0.00 66.00 66.46 1mg3 h PRO 47 Cb 0.98 -0.05 -0.02 0.00 0.11 0.00 0.00 31.00 32.02 1mg3 h PRO 47 CO -0.64 0.14 -0.66 1.49 -0.21 0.00 0.00 178.00 178.12 1mg3 h GLU 48 N 0.22 0.00 -0.21 1.05 4.81 -1.77 -3.09 114.58 115.59 1mg3 h GLU 48 Ca 0.23 0.00 -0.03 0.00 -0.13 0.00 0.00 59.36 59.43 1mg3 h GLU 48 Cb 0.30 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.67 1mg3 h GLU 48 CO -0.31 0.66 0.03 0.00 -0.73 0.00 0.00 179.01 178.66 1mg3 h ALA 49 N 1.34 0.28 -0.96 2.92 0.00 -0.83 0.16 119.26 122.18 1mg3 h ALA 49 Ca -0.01 -0.18 0.05 0.00 0.00 0.00 0.00 54.91 54.77 1mg3 h ALA 49 Cb 1.32 -0.08 -0.06 0.00 0.00 0.00 0.00 17.79 18.97 1mg3 h ALA 49 CO 0.09 -0.03 0.62 1.49 0.00 0.00 0.00 179.25 181.42 1mg3 h GLU 50 N 0.15 1.12 -0.04 0.00 4.81 -1.17 -0.94 114.58 118.51 1mg3 h GLU 50 Ca 0.06 -0.07 -0.18 0.00 -0.13 0.00 0.00 59.36 59.04 1mg3 h GLU 50 Cb 0.34 -0.25 -0.01 0.00 0.63 0.00 0.00 28.75 29.45 1mg3 h GLU 50 CO 0.01 0.74 -0.77 1.49 -0.73 0.00 0.00 179.01 179.74 1mg3 h GLU 51 N 1.16 0.30 -0.23 1.92 4.57 -1.41 -2.00 114.58 118.89 1mg3 h GLU 51 Ca 0.40 -0.27 -0.08 0.00 -1.18 0.00 0.00 59.36 58.23 1mg3 h GLU 51 Cb 0.10 0.06 -0.01 0.00 -0.16 0.00 0.00 28.75 28.74 1mg3 h GLU 51 CO -0.14 0.94 -0.21 1.25 -1.18 0.00 0.00 179.01 179.66 1mg3 h LEU 52 N 0.19 0.41 -0.11 1.64 5.85 0.15 -2.55 115.31 120.88 1mg3 h LEU 52 Ca -0.04 -0.12 -0.11 0.00 0.84 0.00 0.00 57.88 58.45 1mg3 h LEU 52 Cb 1.36 -0.11 0.00 0.00 0.37 0.00 0.00 40.66 42.28 1mg3 h LEU 52 CO 0.13 0.63 -0.38 0.22 -0.34 0.00 0.00 178.44 178.70 1mg3 h TYR 53 N 0.38 0.60 -0.28 1.25 3.20 -1.10 -3.05 116.97 117.96 1mg3 h TYR 53 Ca 0.06 -0.24 0.07 0.00 3.14 0.00 0.00 58.73 61.75 1mg3 h TYR 53 Cb 0.59 -0.10 -0.08 0.00 1.54 0.00 0.00 36.73 38.68 1mg3 h TYR 53 CO 0.02 0.99 -0.27 0.00 -1.64 0.00 0.00 178.16 177.26 1mg3 h ALA 54 N 0.49 -0.15 0.00 1.82 0.00 -1.01 1.20 119.26 121.61 1mg3 h ALA 54 Ca -0.02 0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.98 1mg3 h ALA 54 Cb 1.00 0.56 0.00 0.00 0.00 0.00 0.00 17.79 19.36 1mg3 h ALA 54 CO 0.08 -0.69 0.00 0.78 0.00 0.00 0.00 179.25 179.42 1mg3 h GLY 55 N -0.26 0.00 0.00 0.00 0.00 -1.57 -3.35 103.07 97.89 1mg3 h GLY 55 Ca 0.15 0.00 -0.07 0.00 0.00 0.00 0.00 47.33 47.41 1mg3 h GLY 55 CO -0.43 0.00 -1.35 1.03 0.00 0.00 0.00 176.54 175.79 1mg3 n MET 56 N -2.49 2.22 0.00 4.80 2.00 -0.64 -4.93 117.12 118.09 1mg3 n MET 56 Ca 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 57.70 57.72 1mg3 n MET 56 Cb 0.38 -1.14 0.00 0.00 0.00 0.00 0.00 33.22 32.46 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 0.12 -0.86 0.00 4.64 -1.63 0.33 113.55 116.15 1mg3 h SER 58 Ca 0.00 0.17 0.22 0.00 -0.47 0.00 0.00 61.79 61.71 1mg3 h SER 58 Cb 0.98 0.21 -0.15 0.00 -0.31 0.00 0.00 62.40 63.13 1mg3 h SER 58 CO 0.00 -0.08 0.10 1.23 -0.87 0.00 0.00 176.83 177.21 1mg3 h GLY 59 N 0.29 1.15 0.00 -0.77 0.00 -1.85 -0.56 103.07 101.31 1mg3 h GLY 59 Ca 0.53 0.06 -0.34 0.00 0.00 0.00 0.00 47.33 47.58 1mg3 h GLY 59 CO -0.58 -0.37 -2.29 0.00 0.00 0.00 0.00 176.54 173.30 1mg3 n HIS 61 N -2.76 0.51 0.00 0.00 -0.00 0.10 0.26 115.22 113.34 1mg3 n HIS 61 Ca -0.32 -0.32 0.00 0.00 -0.00 0.00 0.00 57.72 57.08 1mg3 n HIS 61 Cb 1.09 -0.01 0.00 0.00 -0.00 0.00 0.00 29.99 31.07 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 1.20 0.67 0.37 -1.41 0.00 -0.23 -1.42 105.19 104.36 1mg3 n GLY 62 Ca 0.17 -1.68 -0.01 0.00 0.00 0.00 0.00 46.02 44.50 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 1.17 -0.17 1.61 -0.00 -1.93 -2.54 115.15 113.28 1mg3 h HIS 63 Ca 0.00 0.02 -0.07 0.00 -0.00 0.00 0.00 60.37 60.32 1mg3 h HIS 63 Cb 0.00 -0.39 -0.04 0.00 -0.00 0.00 0.00 27.41 26.98 1mg3 h HIS 63 CO 0.00 0.74 -0.17 0.66 -0.00 0.00 0.00 177.93 179.16 1mg3 n TYR 64 N -4.39 0.55 -2.01 5.26 4.01 -1.26 -4.94 117.16 114.38 1mg3 n TYR 64 Ca 0.11 -1.35 -0.17 0.00 -0.16 0.00 0.00 57.90 56.32 1mg3 n TYR 64 Cb 0.03 -0.33 -0.04 0.00 -0.31 0.00 0.00 39.34 38.69 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 -1.09 -0.50 0.85 -0.72 0.00 -0.96 -4.69 120.51 113.40 1mg3 n ALA 65 Ca 0.24 0.20 0.10 0.00 0.00 0.00 0.00 53.44 53.98 1mg3 n ALA 65 Cb 0.84 -1.84 0.48 0.00 0.00 0.00 0.00 19.45 18.93 1mg3 n ALA 65 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 1mg3 n GLU 66 N -2.58 0.16 0.00 0.00 0.00 -1.21 0.19 120.64 117.21 1mg3 n GLU 66 Ca -0.19 0.12 0.00 0.00 0.00 0.00 0.00 57.16 57.09 1mg3 n GLU 66 Cb 0.62 -1.50 0.00 0.00 0.00 0.00 0.00 31.44 30.56 1mg3 n GLU 66 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1mg3 n GLY 67 N 0.51 2.24 0.00 -1.84 0.00 -0.51 -4.21 105.19 101.38 1mg3 n GLY 67 Ca 0.08 -1.67 0.00 0.00 0.00 0.00 0.00 46.02 44.42 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 1.84 0.00 -0.02 1.61 4.81 -1.24 -4.51 118.16 120.64 1mg3 n LYS 68 Ca 0.00 0.00 -0.12 0.00 -0.87 0.00 0.00 58.31 57.32 1mg3 n LYS 68 Cb 0.00 0.00 0.01 0.00 0.02 0.00 0.00 35.03 35.06 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 1.31 -2.03 3.15 2.04 -0.48 -3.44 117.51 118.06 1mg3 h ILE 69 Ca 0.00 -1.83 -0.51 0.00 1.00 0.00 0.00 64.86 63.51 1mg3 h ILE 69 Cb 0.00 1.79 -0.05 0.00 -0.74 0.00 0.00 36.82 37.81 1mg3 h ILE 69 CO 0.00 0.58 -0.51 -0.83 0.00 0.00 0.00 178.15 177.38 1mg3 s GLY 70 N -4.10 1.65 0.71 5.37 0.00 0.12 -5.01 107.32 106.06 1mg3 s GLY 70 Ca -0.08 -1.59 -0.16 0.00 0.00 0.00 0.00 44.72 42.88 1mg3 s GLY 70 CO 0.86 -1.58 0.76 -1.55 0.00 0.00 0.00 173.10 171.60 1mg3 n PRO 71 N -1.21 0.43 -1.76 2.90 -0.04 -1.26 -4.57 135.00 129.48 1mg3 n PRO 71 Ca -0.05 0.19 -0.35 0.00 -0.04 0.00 0.00 63.50 63.26 1mg3 n PRO 71 Cb 0.59 -2.03 0.06 0.00 -0.04 0.00 0.00 33.50 32.07 1mg3 n PRO 71 CO 0.00 0.00 0.00 0.20 -0.04 0.00 0.00 175.50 175.66 1mg3 s GLY 72 N -1.54 2.47 0.00 0.55 0.00 -1.26 -4.49 107.32 103.05 1mg3 s GLY 72 Ca 0.70 0.85 0.00 0.00 0.00 0.00 0.00 44.72 46.27 1mg3 s GLY 72 CO 0.54 1.24 0.81 1.04 0.00 0.00 0.00 173.10 176.72 1mg3 n LEU 73 N -2.16 1.60 -1.16 0.66 4.32 0.13 -4.79 117.00 115.60 1mg3 n LEU 73 Ca 0.13 -1.60 0.10 0.00 -0.02 0.00 0.00 56.01 54.62 1mg3 n LEU 73 Cb 0.50 0.00 0.28 0.00 -1.62 0.00 0.00 43.42 42.58 1mg3 n LEU 73 CO 0.46 0.40 0.74 -0.46 -1.22 0.00 0.00 177.39 177.31 1mg3 n ASN 74 N -0.31 3.69 -3.09 -1.43 0.23 -1.01 -4.78 115.26 108.56 1mg3 n ASN 74 Ca 0.00 -2.00 -0.16 0.00 -0.53 0.00 0.00 54.58 51.88 1mg3 n ASN 74 Cb 0.16 -0.42 -0.04 0.00 -2.08 0.00 0.00 39.78 37.40 1mg3 n ASN 74 CO 0.00 0.00 0.00 -0.90 -0.93 0.00 0.00 177.26 175.43 1mg3 n ASP 75 N 1.34 1.67 0.10 0.53 3.85 -1.26 -0.73 116.55 122.05 1mg3 n ASP 75 Ca 0.21 -2.27 0.12 0.00 -0.71 0.00 0.00 54.79 52.14 1mg3 n ASP 75 Cb 0.57 0.47 0.45 0.00 -1.35 0.00 0.00 41.12 41.26 1mg3 n ASP 75 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.20 176.19 1mg3 n ALA 76 N -1.94 2.01 -2.67 2.12 0.00 -1.26 -4.76 120.51 114.01 1mg3 n ALA 76 Ca -0.10 0.01 -0.39 0.00 0.00 0.00 0.00 53.44 52.96 1mg3 n ALA 76 Cb 0.36 -1.43 -0.07 0.00 0.00 0.00 0.00 19.45 18.32 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 -3.18 3.39 -0.09 0.00 5.04 -1.26 -5.05 117.35 116.21 1mg3 s TYR 77 Ca 0.08 0.78 0.03 0.00 -2.44 0.00 0.00 57.07 55.53 1mg3 s TYR 77 Cb 0.11 -2.65 -0.01 0.00 0.35 0.00 0.00 41.96 39.76 1mg3 s TYR 77 CO 0.50 -0.06 -0.20 -1.58 -1.34 0.00 0.00 175.55 172.87 1mg3 s TRP 78 N 1.49 2.61 0.46 4.97 0.52 -1.26 -4.98 118.94 122.75 1mg3 s TRP 78 Ca 0.24 -0.70 0.12 0.00 0.02 0.00 0.00 56.10 55.78 1mg3 s TRP 78 Cb -0.15 -1.70 1.04 0.00 -1.15 0.00 0.00 33.47 31.51 1mg3 s TRP 78 CO 0.10 -0.21 2.08 1.15 0.02 0.00 0.00 176.95 180.09 1mg3 h THR 79 N 5.22 1.07 -3.49 2.01 2.02 -1.97 -3.31 112.91 114.46 1mg3 h THR 79 Ca -0.29 -0.20 -0.64 0.00 0.77 0.00 0.00 66.41 66.05 1mg3 h THR 79 Cb 1.20 0.85 -0.40 0.00 -1.74 0.00 0.00 68.15 68.06 1mg3 h THR 79 CO 0.50 0.08 -0.70 -0.31 0.37 0.00 0.00 175.52 175.45 1mg3 s TYR 80 N -5.17 3.23 0.25 3.16 2.02 -1.26 -5.01 117.35 114.57 1mg3 s TYR 80 Ca -0.06 -2.85 0.06 0.00 -0.37 0.00 0.00 57.07 53.84 1mg3 s TYR 80 Cb 0.17 -2.67 0.71 0.00 -0.40 0.00 0.00 41.96 39.76 1mg3 s TYR 80 CO 0.70 -0.87 1.19 -0.35 -1.57 0.00 0.00 175.55 174.65 1mg3 n PRO 81 N 3.98 -0.06 -0.31 -1.71 -0.04 -1.25 0.01 135.00 135.63 1mg3 n PRO 81 Ca 0.04 1.11 0.26 0.00 -0.04 0.00 0.00 63.50 64.87 1mg3 n PRO 81 Cb 0.39 -1.83 0.59 0.00 -0.04 0.00 0.00 33.50 32.61 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 0.81 0.50 0.55 0.00 -1.95 0.65 103.07 103.63 1mg3 h GLY 82 Ca 0.51 -0.14 0.00 0.00 0.00 0.00 0.00 47.33 47.71 1mg3 h GLY 82 CO -0.67 -0.09 0.00 0.70 0.00 0.00 0.00 176.54 176.47 1mg3 n ASN 83 N -4.49 0.00 -0.16 0.19 3.02 0.10 -0.87 115.26 113.06 1mg3 n ASN 83 Ca 0.25 -0.14 0.14 0.00 -0.03 0.00 0.00 54.58 54.80 1mg3 n ASN 83 Cb 0.97 0.00 0.62 0.00 -0.61 0.00 0.00 39.78 40.76 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 -0.75 0.84 -4.46 3.52 0.28 0.22 -4.53 120.64 115.76 1mg3 n GLU 84 Ca 0.01 -0.31 -0.23 0.00 -0.16 0.00 0.00 57.16 56.47 1mg3 n GLU 84 Cb 0.01 -1.49 -0.10 0.00 1.43 0.00 0.00 31.44 31.28 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 -2.37 2.05 -0.36 3.84 -4.23 -0.05 -4.57 115.64 109.96 1mg3 s THR 85 Ca 0.32 -2.24 0.23 0.00 -1.18 0.00 0.00 61.69 58.81 1mg3 s THR 85 Cb 0.20 -2.40 0.31 0.00 1.34 0.00 0.00 72.50 71.95 1mg3 s THR 85 CO 0.45 -0.35 1.62 0.44 -0.54 0.00 0.00 174.62 176.24 1mg3 h ASP 86 N 2.25 0.00 0.49 3.99 3.32 -1.84 -0.79 116.42 123.83 1mg3 h ASP 86 Ca -0.40 0.00 -0.22 0.00 0.02 0.00 0.00 57.03 56.42 1mg3 h ASP 86 Cb 1.24 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.79 1mg3 h ASP 86 CO 0.65 0.07 -0.97 0.58 -1.72 0.00 0.00 179.24 177.85 1mg3 h VAL 87 N 0.00 1.46 -0.01 -1.35 2.07 -1.89 -1.41 116.25 115.12 1mg3 h VAL 87 Ca -0.00 -2.63 -0.04 0.00 0.82 0.00 0.00 66.70 64.85 1mg3 h VAL 87 Cb 1.01 2.54 0.00 0.00 -1.52 0.00 0.00 31.29 33.32 1mg3 h VAL 87 CO 0.01 0.78 -0.15 1.23 0.02 0.00 0.00 177.57 179.45 1mg3 h GLY 88 N 1.54 0.14 0.73 2.17 0.00 -1.66 -1.73 103.07 104.26 1mg3 h GLY 88 Ca -0.08 -0.22 0.06 0.00 0.00 0.00 0.00 47.33 47.10 1mg3 h GLY 88 CO 0.16 0.19 0.53 -2.00 0.00 0.00 0.00 176.54 175.42 1mg3 h LEU 89 N -0.55 0.83 -0.37 3.11 6.46 -1.20 -0.75 115.31 122.85 1mg3 h LEU 89 Ca -0.02 0.02 -0.02 0.00 -0.12 0.00 0.00 57.88 57.74 1mg3 h LEU 89 Cb 0.88 -0.16 -0.02 0.00 -0.73 0.00 0.00 40.66 40.63 1mg3 h LEU 89 CO 0.03 0.53 0.16 0.15 -0.62 0.00 0.00 178.44 178.70 1mg3 h PHE 90 N 0.97 0.54 -0.99 1.25 3.57 -1.28 -2.40 116.94 118.60 1mg3 h PHE 90 Ca 0.37 -0.03 0.05 0.00 3.53 0.00 0.00 57.97 61.89 1mg3 h PHE 90 Cb 0.16 -0.17 -0.06 0.00 2.79 0.00 0.00 35.95 38.67 1mg3 h PHE 90 CO -0.03 0.48 0.64 0.77 -2.23 0.00 0.00 178.31 177.94 1mg3 h SER 91 N 0.45 1.05 -0.08 0.41 0.02 -0.29 -0.21 113.55 114.90 1mg3 h SER 91 Ca 0.12 0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 61.07 1mg3 h SER 91 Cb 0.15 -0.22 -0.00 0.00 0.14 0.00 0.00 62.40 62.47 1mg3 h SER 91 CO -0.01 0.69 0.03 0.74 -1.14 0.00 0.00 176.83 177.13 1mg3 h THR 92 N 1.20 1.17 -0.14 -2.27 2.02 -0.93 -0.57 112.91 113.39 1mg3 h THR 92 Ca 0.41 -0.52 -0.00 0.00 0.77 0.00 0.00 66.41 67.07 1mg3 h THR 92 Cb 0.11 1.37 -0.01 0.00 -1.74 0.00 0.00 68.15 67.88 1mg3 h THR 92 CO -0.15 0.15 0.08 -0.07 0.37 0.00 0.00 175.52 175.90 1mg3 h LEU 93 N -0.06 0.18 0.05 2.58 3.38 -0.94 0.80 115.31 121.31 1mg3 h LEU 93 Ca 0.03 -0.08 -0.00 0.00 0.09 0.00 0.00 57.88 57.92 1mg3 h LEU 93 Cb 0.21 -0.04 0.00 0.00 0.09 0.00 0.00 40.66 40.92 1mg3 h LEU 93 CO -0.00 0.20 -0.03 0.22 0.09 0.00 0.00 178.44 178.93 1mg3 h TYR 94 N 0.13 -0.06 0.00 1.13 3.20 -1.04 0.13 116.97 120.46 1mg3 h TYR 94 Ca 0.05 -0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.92 1mg3 h TYR 94 Cb 0.06 0.02 0.00 0.00 1.54 0.00 0.00 36.73 38.36 1mg3 h TYR 94 CO -0.04 0.16 -1.07 0.41 -1.64 0.00 0.00 178.16 175.98 1mg3 n GLY 95 N -0.54 -1.40 0.56 1.82 0.00 -0.22 -3.29 105.19 102.12 1mg3 n GLY 95 Ca -0.08 -0.27 0.00 0.00 0.00 0.00 0.00 46.02 45.67 1mg3 n GLY 95 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1mg3 n GLY 96 N 1.22 -3.02 0.00 -0.02 0.00 0.28 -3.84 105.19 99.80 1mg3 n GLY 96 Ca 0.00 -1.78 0.00 0.00 0.00 0.00 0.00 46.02 44.24 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 -0.11 0.00 -4.12 4.61 0.00 -0.39 -4.54 120.51 115.95 1mg3 n ALA 97 Ca 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 53.44 53.24 1mg3 n ALA 97 Cb 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.43 1mg3 n ALA 97 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1mg3 n THR 98 N 0.00 0.00 -1.88 0.00 -2.24 -1.24 -4.82 114.28 104.10 1mg3 n THR 98 Ca 0.00 -1.50 0.00 0.00 -2.27 0.00 0.00 64.05 60.28 1mg3 n THR 98 Cb 0.00 0.06 0.00 0.00 -2.10 0.00 0.00 70.33 68.29 1mg3 n THR 98 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1mg3 n GLY 99 N 0.83 1.74 0.39 3.38 0.00 -1.26 -1.91 105.19 108.36 1mg3 n GLY 99 Ca -0.08 -0.36 0.17 0.00 0.00 0.00 0.00 46.02 45.75 1mg3 n GLY 99 CO 0.00 0.00 0.00 1.46 0.00 0.00 0.00 173.32 174.78 1mg3 h GLN 100 N 0.00 0.51 -5.91 1.61 1.08 -1.99 -3.40 115.11 107.01 1mg3 h GLN 100 Ca 0.00 -0.03 -0.49 0.00 -1.45 0.00 0.00 58.65 56.68 1mg3 h GLN 100 Cb 0.00 -0.12 -0.03 0.00 -0.05 0.00 0.00 27.48 27.29 1mg3 h GLN 100 CO 0.00 0.34 1.41 1.41 -0.95 0.00 0.00 178.83 181.04 1mg3 s MET 101 N -5.56 2.53 0.46 1.46 1.75 -0.80 -4.97 119.30 114.17 1mg3 s MET 101 Ca -0.09 0.76 0.04 0.00 -1.25 0.00 0.00 55.69 55.15 1mg3 s MET 101 Cb 0.23 -4.42 0.04 0.00 2.84 0.00 0.00 34.83 33.52 1mg3 s MET 101 CO 0.79 -2.83 0.33 0.41 -0.65 0.00 0.00 175.02 173.07 1mg3 n GLY 102 N 5.75 2.83 3.68 2.11 0.00 -1.26 -1.27 105.19 117.04 1mg3 n GLY 102 Ca 0.23 -2.28 -0.30 0.00 0.00 0.00 0.00 46.02 43.67 1mg3 n GLY 102 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1mg3 s PRO 103 N -3.87 1.08 0.00 1.61 0.04 -1.25 -4.06 135.00 128.55 1mg3 s PRO 103 Ca 0.25 1.27 0.01 0.00 0.04 0.00 0.00 61.00 62.57 1mg3 s PRO 103 Cb -0.02 -1.75 0.02 0.00 0.04 0.00 0.00 34.50 32.78 1mg3 s PRO 103 CO 0.16 -2.50 0.70 -1.33 0.04 0.00 0.00 177.00 174.07 1mg3 n MET 104 N -4.11 0.42 0.33 4.56 2.81 0.44 -4.74 117.12 116.83 1mg3 n MET 104 Ca 0.09 -0.90 0.21 0.00 -1.81 0.00 0.00 57.70 55.30 1mg3 n MET 104 Cb 0.53 -1.02 1.13 0.00 -0.71 0.00 0.00 33.22 33.14 1mg3 n MET 104 CO 0.00 0.00 0.00 0.11 1.51 0.00 0.00 175.97 177.59 1mg3 h TRP 105 N 0.23 0.00 0.03 2.03 5.08 -1.78 0.82 115.95 122.36 1mg3 h TRP 105 Ca 0.00 0.00 -0.26 0.00 1.08 0.00 0.00 58.89 59.71 1mg3 h TRP 105 Cb 0.21 0.00 -0.03 0.00 -3.00 0.00 0.00 29.16 26.34 1mg3 h TRP 105 CO 0.01 0.00 -1.34 0.78 -1.28 0.00 0.00 178.44 176.60 1mg3 h GLY 106 N 0.00 0.07 0.10 11.11 0.00 -1.85 -3.32 103.07 109.18 1mg3 h GLY 106 Ca 0.00 -0.18 -0.01 0.00 0.00 0.00 0.00 47.33 47.15 1mg3 h GLY 106 CO -0.00 0.16 -1.91 -1.26 0.00 0.00 0.00 176.54 173.53 1mg3 n SER 107 N -3.28 0.09 -4.27 0.19 2.88 -0.79 -4.98 113.62 103.47 1mg3 n SER 107 Ca -0.09 0.03 -0.21 0.00 -1.33 0.00 0.00 58.87 57.27 1mg3 n SER 107 Cb 1.00 1.82 -0.12 0.00 -0.75 0.00 0.00 64.21 66.16 1mg3 n SER 107 CO 0.00 0.00 0.00 -0.76 -1.23 0.00 0.00 175.04 173.05 1mg3 s LEU 108 N -4.63 2.35 0.36 2.46 1.43 0.21 -5.11 118.68 115.76 1mg3 s LEU 108 Ca -0.07 -0.74 0.03 0.00 -1.03 0.00 0.00 54.13 52.31 1mg3 s LEU 108 Cb 0.13 -0.73 -0.02 0.00 0.03 0.00 0.00 46.19 45.61 1mg3 s LEU 108 CO 0.90 -0.03 0.54 0.42 0.23 0.00 0.00 176.35 178.40 1mg3 s THR 109 N -1.62 4.54 0.25 5.49 -4.23 -1.26 -4.46 115.64 114.34 1mg3 s THR 109 Ca 0.08 -0.69 -0.04 0.00 -1.18 0.00 0.00 61.69 59.86 1mg3 s THR 109 Cb -0.08 -3.63 0.24 0.00 1.34 0.00 0.00 72.50 70.37 1mg3 s THR 109 CO 0.04 -0.35 1.69 -0.07 -0.54 0.00 0.00 174.62 175.39 1mg3 h LEU 110 N 0.75 0.07 -0.23 4.79 4.07 -1.84 0.74 115.31 123.67 1mg3 h LEU 110 Ca -0.48 0.14 -0.04 0.00 0.08 0.00 0.00 57.88 57.58 1mg3 h LEU 110 Cb 1.24 0.18 -0.01 0.00 1.08 0.00 0.00 40.66 43.15 1mg3 h LEU 110 CO 0.58 -0.02 -0.03 -0.78 -1.08 0.00 0.00 178.44 177.11 1mg3 h ASP 111 N 0.30 0.42 -0.48 -0.43 3.58 -1.88 -2.64 116.42 115.30 1mg3 h ASP 111 Ca 0.43 -0.34 0.05 0.00 0.42 0.00 0.00 57.03 57.59 1mg3 h ASP 111 Cb 0.74 -0.11 -0.03 0.00 1.72 0.00 0.00 39.33 41.65 1mg3 h ASP 111 CO -0.50 0.66 0.32 -0.33 -2.88 0.00 0.00 179.24 176.51 1mg3 h GLU 112 N 0.17 0.44 0.10 0.28 5.08 -1.51 -1.56 114.58 117.58 1mg3 h GLU 112 Ca 0.06 -0.03 -0.00 0.00 -1.00 0.00 0.00 59.36 58.39 1mg3 h GLU 112 Cb 0.46 -0.10 0.00 0.00 0.50 0.00 0.00 28.75 29.62 1mg3 h GLU 112 CO 0.02 0.29 -0.05 0.52 -1.00 0.00 0.00 179.01 178.79 1mg3 h MET 113 N 0.45 -0.13 -0.46 2.33 2.86 -0.73 -0.81 114.93 118.45 1mg3 h MET 113 Ca 0.20 0.01 0.08 0.00 -2.06 0.00 0.00 59.70 57.93 1mg3 h MET 113 Cb 0.24 0.03 -0.02 0.00 0.06 0.00 0.00 31.60 31.90 1mg3 h MET 113 CO -0.05 0.19 0.31 -0.07 1.06 0.00 0.00 176.91 178.35 1mg3 h LEU 114 N -0.46 0.26 -0.05 1.22 3.38 -1.07 0.23 115.31 118.82 1mg3 h LEU 114 Ca -0.01 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 57.92 1mg3 h LEU 114 Cb 0.38 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 41.08 1mg3 h LEU 114 CO 0.02 0.16 -0.13 0.03 0.09 0.00 0.00 178.44 178.61 1mg3 h ARG 115 N 0.29 0.18 -0.93 1.13 3.08 -1.09 -1.58 114.38 115.46 1mg3 h ARG 115 Ca 0.21 -0.13 0.05 0.00 0.07 0.00 0.00 59.98 60.18 1mg3 h ARG 115 Cb 0.44 0.02 -0.06 0.00 0.08 0.00 0.00 29.97 30.45 1mg3 h ARG 115 CO -0.04 0.74 0.60 1.15 -1.07 0.00 0.00 179.97 181.34 1mg3 h THR 116 N -0.35 1.11 -0.83 2.04 2.02 -0.13 -0.38 112.91 116.39 1mg3 h THR 116 Ca -0.00 -0.38 0.02 0.00 0.77 0.00 0.00 66.41 66.82 1mg3 h THR 116 Cb 0.75 -0.11 -0.05 0.00 -1.74 0.00 0.00 68.15 67.00 1mg3 h THR 116 CO 0.03 0.20 0.54 0.24 0.37 0.00 0.00 175.52 176.90 1mg3 h MET 117 N 1.12 1.03 -0.55 6.66 2.86 -0.51 -0.13 114.93 125.40 1mg3 h MET 117 Ca 0.39 -0.06 -0.02 0.00 -2.06 0.00 0.00 59.70 57.95 1mg3 h MET 117 Cb 0.09 -0.23 -0.03 0.00 0.06 0.00 0.00 31.60 31.49 1mg3 h MET 117 CO -0.15 0.68 0.28 0.00 1.06 0.00 0.00 176.91 178.78 1mg3 h ALA 118 N 1.33 1.44 -0.23 6.32 0.00 -0.07 -0.17 119.26 127.88 1mg3 h ALA 118 Ca 0.32 -0.11 -0.19 0.00 0.00 0.00 0.00 54.91 54.93 1mg3 h ALA 118 Cb -0.03 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 17.53 1mg3 h ALA 118 CO -0.10 0.45 -0.59 2.35 0.00 0.00 0.00 179.25 181.36 1mg3 h TRP 119 N 0.78 1.05 0.12 0.00 2.91 -0.12 -2.31 115.95 118.38 1mg3 h TRP 119 Ca 0.20 -0.40 -0.00 0.00 1.13 0.00 0.00 58.89 59.81 1mg3 h TRP 119 Cb 0.07 -0.18 -0.00 0.00 -0.51 0.00 0.00 29.16 28.53 1mg3 h TRP 119 CO 0.01 1.23 -0.08 0.28 -1.03 0.00 0.00 178.44 178.84 1mg3 h VAL 120 N 0.57 0.81 0.00 2.65 2.07 -0.51 -1.30 116.25 120.54 1mg3 h VAL 120 Ca -0.01 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.51 1mg3 h VAL 120 Cb 1.21 0.81 -0.00 0.00 -1.52 0.00 0.00 31.29 31.79 1mg3 h VAL 120 CO 0.13 0.00 -0.02 0.03 0.02 0.00 0.00 177.57 177.73 1mg3 h ARG 121 N -0.21 0.00 0.00 1.57 2.47 -1.06 0.37 114.38 117.52 1mg3 h ARG 121 Ca -0.01 0.00 -0.07 0.00 -1.26 0.00 0.00 59.98 58.65 1mg3 h ARG 121 Cb 0.18 0.00 -0.01 0.00 -1.65 0.00 0.00 29.97 28.49 1mg3 h ARG 121 CO 0.00 0.02 -0.32 1.25 0.56 0.00 0.00 179.97 181.48 1mg3 h HIS 122 N 0.00 0.00 -0.00 3.04 2.76 -0.66 -2.80 115.15 117.49 1mg3 h HIS 122 Ca -0.00 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.17 1mg3 h HIS 122 Cb 0.11 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.07 1mg3 h HIS 122 CO 0.00 0.32 -0.04 1.28 -1.30 0.00 0.00 177.93 178.19 1mg3 n LEU 123 N -3.32 0.24 -4.65 0.26 4.77 0.12 -4.41 117.00 110.00 1mg3 n LEU 123 Ca 0.01 0.09 -0.48 0.00 -0.03 0.00 0.00 56.01 55.60 1mg3 n LEU 123 Cb 0.56 -0.18 -0.05 0.00 -2.33 0.00 0.00 43.42 41.42 1mg3 n LEU 123 CO 0.36 0.04 1.12 0.00 -1.33 0.00 0.00 177.39 177.59 1mg3 n TYR 124 N -1.05 2.05 0.69 -1.77 9.36 -1.06 -4.55 117.16 120.83 1mg3 n TYR 124 Ca 0.16 0.37 0.09 0.00 3.32 0.00 0.00 57.90 61.84 1mg3 n TYR 124 Cb 0.23 -2.48 0.08 0.00 -0.63 0.00 0.00 39.34 36.54 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 3.23 0.03 -1.02 2.97 -2.24 0.09 -1.60 114.28 115.75 1mg3 n THR 125 Ca 0.18 -0.52 -0.12 0.00 -2.27 0.00 0.00 64.05 61.33 1mg3 n THR 125 Cb 0.26 1.33 0.09 0.00 -2.10 0.00 0.00 70.33 69.91 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 0.98 -1.97 3.77 3.38 0.00 -1.26 -4.70 105.19 105.39 1mg3 n GLY 126 Ca 0.10 -1.57 -0.39 0.00 0.00 0.00 0.00 46.02 44.16 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 -2.77 7.17 0.24 1.61 -1.08 -1.26 -4.37 116.67 116.21 1mg3 s ASP 127 Ca 0.29 1.39 -0.07 0.00 -0.52 0.00 0.00 52.55 53.64 1mg3 s ASP 127 Cb -0.02 -2.43 0.38 0.00 -1.46 0.00 0.00 42.92 39.40 1mg3 s ASP 127 CO 0.21 0.14 1.34 -2.65 0.52 0.00 0.00 175.17 174.73 1mg3 n PRO 128 N 2.25 -0.08 0.21 4.34 -0.02 -1.26 0.92 135.00 141.35 1mg3 n PRO 128 Ca -0.06 1.34 0.08 0.00 -2.02 0.00 0.00 63.50 62.84 1mg3 n PRO 128 Cb 0.50 -1.99 0.44 0.00 -0.02 0.00 0.00 33.50 32.42 1mg3 n PRO 128 CO 0.00 0.00 0.00 1.57 1.98 0.00 0.00 175.50 179.05 1mg3 h LYS 129 N 0.00 0.00 0.00 -0.52 2.10 -1.93 0.29 116.57 116.51 1mg3 h LYS 129 Ca 0.40 0.00 -0.01 0.00 -2.00 0.00 0.00 60.65 59.04 1mg3 h LYS 129 Cb 0.62 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.95 1mg3 h LYS 129 CO -0.88 0.00 -1.54 -0.25 -2.00 0.00 0.00 179.45 174.78 1mg3 n ASP 130 N -2.25 0.42 -4.58 7.07 8.00 0.26 -4.74 116.55 120.73 1mg3 n ASP 130 Ca -0.01 0.16 -0.23 0.00 0.71 0.00 0.00 54.79 55.42 1mg3 n ASP 130 Cb 0.37 1.21 -0.08 0.00 -0.02 0.00 0.00 41.12 42.60 1mg3 n ASP 130 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1mg3 s ALA 131 N -3.40 1.33 -0.80 2.24 0.00 0.10 -4.76 121.76 116.47 1mg3 s ALA 131 Ca -0.04 -1.85 0.00 0.00 0.00 0.00 0.00 51.96 50.06 1mg3 s ALA 131 Cb 0.12 -4.67 0.00 0.00 0.00 0.00 0.00 23.12 18.56 1mg3 s ALA 131 CO 0.85 -5.77 0.40 -1.13 0.00 0.00 0.00 175.76 170.11 1mg3 n SER 132 N 16.21 0.93 0.00 0.00 3.41 -1.26 -1.66 113.62 131.25 1mg3 n SER 132 Ca 0.43 -1.33 0.00 0.00 -0.26 0.00 0.00 58.87 57.71 1mg3 n SER 132 Cb 0.47 -0.33 0.00 0.00 -0.26 0.00 0.00 64.21 64.08 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 0.27 0.00 -3.94 7.33 2.14 -1.26 -4.93 117.44 117.05 1mg3 n TRP 133 Ca 0.00 -0.10 -0.21 0.00 2.07 0.00 0.00 57.50 59.26 1mg3 n TRP 133 Cb 0.20 -0.01 -0.03 0.00 -0.81 0.00 0.00 31.31 30.66 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 -0.20 3.95 0.03 5.67 1.02 -0.66 -4.94 118.68 123.54 1mg3 s LEU 134 Ca 0.00 -0.19 0.05 0.00 0.02 0.00 0.00 54.13 54.01 1mg3 s LEU 134 Cb 0.00 -2.53 -0.03 0.00 0.02 0.00 0.00 46.19 43.65 1mg3 s LEU 134 CO 0.00 -0.15 -0.09 0.42 0.02 0.00 0.00 176.35 176.55 1mg3 s THR 135 N -2.12 3.48 0.06 5.49 -4.23 -1.26 -4.90 115.64 112.16 1mg3 s THR 135 Ca 0.36 -0.94 -0.11 0.00 -1.18 0.00 0.00 61.69 59.82 1mg3 s THR 135 Cb -0.08 -2.54 -0.02 0.00 1.34 0.00 0.00 72.50 71.20 1mg3 s THR 135 CO 0.27 0.32 0.68 0.47 -0.54 0.00 0.00 174.62 175.82 1mg3 n ASP 136 N 1.35 -0.37 -0.02 3.99 8.00 -1.26 0.21 116.55 128.44 1mg3 n ASP 136 Ca -0.15 0.77 0.23 0.00 0.71 0.00 0.00 54.79 56.35 1mg3 n ASP 136 Cb 0.52 -0.15 0.72 0.00 -0.02 0.00 0.00 41.12 42.20 1mg3 n ASP 136 CO 0.00 0.00 0.00 -0.33 -0.39 0.00 0.00 177.20 176.48 1mg3 h GLU 137 N 0.00 0.00 0.20 -1.24 3.07 -1.99 0.15 114.58 114.77 1mg3 h GLU 137 Ca 0.06 0.00 -0.32 0.00 -0.50 0.00 0.00 59.36 58.60 1mg3 h GLU 137 Cb 0.14 0.00 0.02 0.00 -0.84 0.00 0.00 28.75 28.08 1mg3 h GLU 137 CO -0.33 0.00 -1.50 1.96 -1.40 0.00 0.00 179.01 177.74 1mg3 h GLN 138 N 0.00 0.42 0.30 2.33 4.20 0.20 -3.15 115.11 119.41 1mg3 h GLN 138 Ca 0.28 -0.72 -0.01 0.00 0.06 0.00 0.00 58.65 58.26 1mg3 h GLN 138 Cb 1.29 0.27 -0.00 0.00 0.30 0.00 0.00 27.48 29.33 1mg3 h GLN 138 CO -0.00 1.35 -0.21 0.87 -0.67 0.00 0.00 178.83 180.16 1mg3 h LYS 139 N 0.01 -0.47 -0.42 1.46 1.57 0.18 0.75 116.57 119.65 1mg3 h LYS 139 Ca -0.28 0.03 0.12 0.00 -1.87 0.00 0.00 60.65 58.65 1mg3 h LYS 139 Cb 2.03 0.11 -0.02 0.00 0.08 0.00 0.00 32.23 34.43 1mg3 h LYS 139 CO 0.20 -0.31 0.46 0.00 -0.57 0.00 0.00 179.45 179.22 1mg3 h ALA 140 N -1.53 2.12 0.03 3.86 0.00 -1.30 0.27 119.26 122.71 1mg3 h ALA 140 Ca -0.04 -0.01 -0.29 0.00 0.00 0.00 0.00 54.91 54.56 1mg3 h ALA 140 Cb 0.40 0.03 -0.04 0.00 0.00 0.00 0.00 17.79 18.18 1mg3 h ALA 140 CO 0.02 -0.67 -1.63 0.78 0.00 0.00 0.00 179.25 177.75 1mg3 h GLY 141 N 0.00 0.07 -3.82 0.00 0.00 -1.40 -3.46 103.07 94.45 1mg3 h GLY 141 Ca 0.20 -0.18 -0.50 0.00 0.00 0.00 0.00 47.33 46.85 1mg3 h GLY 141 CO -0.00 0.16 0.38 -0.12 0.00 0.00 0.00 176.54 176.96 1mg3 s PHE 142 N -2.61 3.86 -0.06 5.60 5.36 0.26 -5.06 117.98 125.33 1mg3 s PHE 142 Ca -0.07 1.84 0.03 0.00 -0.96 0.00 0.00 56.93 57.77 1mg3 s PHE 142 Cb 0.08 -3.07 0.01 0.00 -0.34 0.00 0.00 43.02 39.70 1mg3 s PHE 142 CO 0.82 0.16 -0.14 0.95 -1.46 0.00 0.00 175.22 175.55 1mg3 s THR 143 N -0.98 1.24 0.01 0.12 -4.23 -1.26 -4.79 115.64 105.75 1mg3 s THR 143 Ca 0.43 -0.57 -0.28 0.00 -1.18 0.00 0.00 61.69 60.09 1mg3 s THR 143 Cb -0.27 -1.11 -0.14 0.00 1.34 0.00 0.00 72.50 72.32 1mg3 s THR 143 CO 0.34 0.37 0.75 -2.65 -0.54 0.00 0.00 174.62 172.89 1mg3 n PRO 144 N 3.58 0.00 -2.14 3.99 -0.02 -1.26 -4.80 135.00 134.34 1mg3 n PRO 144 Ca -0.21 0.00 -0.36 0.00 -2.02 0.00 0.00 63.50 60.91 1mg3 n PRO 144 Cb 0.52 -1.07 0.01 0.00 -0.02 0.00 0.00 33.50 32.95 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 -0.05 2.58 -0.23 6.00 5.36 -0.63 -4.98 117.98 126.04 1mg3 s PHE 145 Ca 0.65 1.52 -0.13 0.00 -0.96 0.00 0.00 56.93 58.01 1mg3 s PHE 145 Cb -0.91 -3.40 0.07 0.00 -0.34 0.00 0.00 43.02 38.44 1mg3 s PHE 145 CO 0.41 -1.87 0.56 -1.14 -1.46 0.00 0.00 175.22 171.72 1mg3 s GLN 146 N -3.18 0.57 0.00 10.12 0.74 -1.26 -4.74 119.66 121.90 1mg3 s GLN 146 Ca 0.73 1.01 0.00 0.00 0.05 0.00 0.00 55.36 57.15 1mg3 s GLN 146 Cb -0.28 0.08 0.00 0.00 1.10 0.00 0.00 33.01 33.91 1mg3 s GLN 146 CO 0.32 -0.15 0.50 -2.30 -0.55 0.00 0.00 175.29 173.11