#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 4.19 -0.18 0.00 0.02 -1.26 -5.01 135.00 132.76 1mg3 s PRO 2 Ca 0.00 2.45 -0.13 0.00 0.02 0.00 0.00 61.00 63.35 1mg3 s PRO 2 Cb 0.00 -3.06 -0.05 0.00 0.02 0.00 0.00 34.50 31.41 1mg3 s PRO 2 CO 0.00 -0.54 0.24 1.14 -0.33 0.00 0.00 177.00 177.51 1mg3 s GLN 3 N -0.42 4.23 -0.29 5.54 -2.07 -1.26 -5.02 119.66 120.37 1mg3 s GLN 3 Ca 0.62 -0.01 -0.10 0.00 -1.82 0.00 0.00 55.36 54.04 1mg3 s GLN 3 Cb -0.45 -3.43 -0.03 0.00 -1.09 0.00 0.00 33.01 28.01 1mg3 s GLN 3 CO 0.46 0.24 0.17 -0.06 -1.32 0.00 0.00 175.29 174.77 1mg3 s PHE 4 N 0.49 3.19 0.18 9.60 0.08 -1.26 -5.08 117.98 125.17 1mg3 s PHE 4 Ca 0.14 -0.17 0.08 0.00 0.12 0.00 0.00 56.93 57.09 1mg3 s PHE 4 Cb -0.12 -2.36 -0.04 0.00 -0.57 0.00 0.00 43.02 39.92 1mg3 s PHE 4 CO 0.02 -0.29 -0.16 -0.06 -0.10 0.00 0.00 175.22 174.64 1mg3 s PHE 5 N 1.70 1.71 0.18 0.36 0.08 -1.26 -1.71 117.98 119.02 1mg3 s PHE 5 Ca 0.06 -0.54 -0.30 0.00 0.12 0.00 0.00 56.93 56.27 1mg3 s PHE 5 Cb -0.16 -0.82 -0.08 0.00 -0.57 0.00 0.00 43.02 41.38 1mg3 s PHE 5 CO 0.09 0.32 1.30 1.21 -0.10 0.00 0.00 175.22 178.03 1mg3 s ASN 6 N -2.99 6.93 0.38 1.36 3.84 0.16 -4.75 114.94 119.86 1mg3 s ASN 6 Ca 0.18 2.34 0.28 0.00 0.21 0.00 0.00 52.86 55.87 1mg3 s ASN 6 Cb -0.03 -2.60 1.25 0.00 -0.55 0.00 0.00 41.25 39.32 1mg3 s ASN 6 CO 0.06 -0.52 1.84 0.16 -2.79 0.00 0.00 177.10 175.85 1mg3 h ILE 7 N 3.86 0.00 0.00 -5.21 3.07 -1.83 -3.07 117.51 114.33 1mg3 h ILE 7 Ca -0.44 -0.24 -0.12 0.00 1.55 0.00 0.00 64.86 65.61 1mg3 h ILE 7 Cb 1.21 1.02 -0.02 0.00 -0.27 0.00 0.00 36.82 38.76 1mg3 h ILE 7 CO 0.78 0.00 -1.45 2.30 -1.05 0.00 0.00 178.15 178.74 1mg3 n ILE 8 N -2.54 0.45 -0.76 0.16 -5.35 -1.26 -4.80 119.36 105.26 1mg3 n ILE 8 Ca 0.01 -0.25 0.07 0.00 -0.27 0.00 0.00 62.75 62.31 1mg3 n ILE 8 Cb 0.20 -0.82 0.13 0.00 -1.74 0.00 0.00 39.64 37.41 1mg3 n ILE 8 CO 0.00 0.00 0.00 -0.90 -1.76 0.00 0.00 176.55 173.89 1mg3 n ASP 9 N -2.36 2.62 0.00 7.28 3.85 -1.25 -5.00 116.55 121.67 1mg3 n ASP 9 Ca -0.11 -2.76 0.00 0.00 -0.71 0.00 0.00 54.79 51.20 1mg3 n ASP 9 Cb 0.69 -0.35 0.00 0.00 -1.35 0.00 0.00 41.12 40.12 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 -0.92 1.39 3.72 6.12 0.00 -1.16 -4.97 105.19 109.38 1mg3 n GLY 10 Ca 0.13 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.77 1mg3 n GLY 10 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1mg3 n SER 11 N 0.00 2.37 -4.77 1.61 3.41 -1.26 -4.40 113.62 110.58 1mg3 n SER 11 Ca 0.00 0.95 -0.40 0.00 -0.26 0.00 0.00 58.87 59.16 1mg3 n SER 11 Cb 0.00 -1.54 -0.03 0.00 -0.26 0.00 0.00 64.21 62.38 1mg3 n SER 11 CO 0.00 0.00 0.00 -2.16 -0.16 0.00 0.00 175.04 172.72 1mg3 s PRO 12 N -2.86 4.41 -0.12 4.33 0.04 -1.26 0.36 135.00 139.90 1mg3 s PRO 12 Ca 0.72 1.93 -0.29 0.00 0.04 0.00 0.00 61.00 63.40 1mg3 s PRO 12 Cb -0.42 -3.02 -0.04 0.00 0.04 0.00 0.00 34.50 31.05 1mg3 s PRO 12 CO 0.49 -0.04 1.57 -0.51 0.04 0.00 0.00 177.00 178.55 1mg3 s LEU 13 N -1.81 4.18 -0.54 -3.56 1.43 -0.70 -4.79 118.68 112.89 1mg3 s LEU 13 Ca 0.49 1.97 -0.28 0.00 -1.03 0.00 0.00 54.13 55.28 1mg3 s LEU 13 Cb -0.34 -3.53 0.02 0.00 0.03 0.00 0.00 46.19 42.37 1mg3 s LEU 13 CO 0.44 -0.99 1.25 0.21 0.23 0.00 0.00 176.35 177.49 1mg3 s ASN 14 N 3.34 6.40 0.00 2.29 3.84 -1.26 -4.87 114.94 124.68 1mg3 s ASN 14 Ca 0.70 0.28 0.31 0.00 0.21 0.00 0.00 52.86 54.35 1mg3 s ASN 14 Cb -0.29 -2.55 1.63 0.00 -0.55 0.00 0.00 41.25 39.49 1mg3 s ASN 14 CO 0.27 -1.49 2.10 0.49 -2.79 0.00 0.00 177.10 175.68 1mg3 n PHE 15 N 8.61 0.00 0.30 0.43 3.01 -1.26 -3.08 117.46 125.47 1mg3 n PHE 15 Ca 0.11 0.00 0.17 0.00 1.01 0.00 0.00 57.45 58.73 1mg3 n PHE 15 Cb 0.49 -0.19 0.68 0.00 -0.01 0.00 0.00 39.48 40.45 1mg3 n PHE 15 CO 0.00 0.00 0.00 -0.44 1.01 0.00 0.00 176.76 177.33 1mg3 h ASP 16 N 0.04 0.00 0.48 4.37 3.45 -2.02 -1.52 116.42 121.21 1mg3 h ASP 16 Ca 0.00 0.00 0.00 0.00 0.43 0.00 0.00 57.03 57.46 1mg3 h ASP 16 Cb 0.20 0.00 0.00 0.00 -0.56 0.00 0.00 39.33 38.97 1mg3 h ASP 16 CO 0.00 0.00 -0.19 0.47 -1.57 0.00 0.00 179.24 177.95 1mg3 n ASP 17 N -2.96 0.47 -4.77 6.45 8.00 -1.18 -4.88 116.55 117.69 1mg3 n ASP 17 Ca 0.01 -0.38 -0.39 0.00 0.71 0.00 0.00 54.79 54.74 1mg3 n ASP 17 Cb 0.28 -0.05 -0.02 0.00 -0.02 0.00 0.00 41.12 41.32 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 -2.67 3.23 0.44 2.24 0.00 -0.58 -4.73 121.76 119.71 1mg3 s ALA 18 Ca 0.22 1.09 -0.25 0.00 0.00 0.00 0.00 51.96 53.02 1mg3 s ALA 18 Cb 0.19 -3.43 -0.08 0.00 0.00 0.00 0.00 23.12 19.80 1mg3 s ALA 18 CO 0.53 -0.63 1.41 -1.64 0.00 0.00 0.00 175.76 175.43 1mg3 s MET 19 N -2.19 3.72 0.44 0.00 -1.94 -1.26 -4.89 119.30 113.19 1mg3 s MET 19 Ca 0.56 2.39 0.10 0.00 -1.71 0.00 0.00 55.69 57.03 1mg3 s MET 19 Cb -0.34 -2.67 0.97 0.00 2.01 0.00 0.00 34.83 34.80 1mg3 s MET 19 CO 0.44 -0.78 2.07 1.05 -0.01 0.00 0.00 175.02 177.79 1mg3 h GLU 20 N 2.38 0.34 -6.94 2.03 9.09 -1.95 -3.40 114.58 116.12 1mg3 h GLU 20 Ca -0.51 -0.03 -0.48 0.00 0.05 0.00 0.00 59.36 58.40 1mg3 h GLU 20 Cb 1.26 -0.07 0.04 0.00 -1.65 0.00 0.00 28.75 28.33 1mg3 h GLU 20 CO 0.61 0.25 0.08 -1.83 0.05 0.00 0.00 179.01 178.18 1mg3 s GLU 21 N -5.26 3.21 -1.16 1.06 -1.05 -1.26 -4.22 118.70 110.02 1mg3 s GLU 21 Ca -0.07 -0.04 0.00 0.00 -0.15 0.00 0.00 54.97 54.71 1mg3 s GLU 21 Cb 0.17 -2.39 0.00 0.00 -0.44 0.00 0.00 34.13 31.47 1mg3 s GLU 21 CO 0.71 -0.39 0.00 0.41 0.95 0.00 0.00 175.26 176.94 1mg3 n GLY 22 N -2.32 0.29 0.35 -3.83 0.00 -1.26 -4.57 105.19 93.84 1mg3 n GLY 22 Ca 0.02 0.00 0.08 0.00 0.00 0.00 0.00 46.02 46.12 1mg3 n GLY 22 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 1mg3 n ARG 23 N -2.33 1.71 -0.93 1.61 1.85 -1.26 -1.99 116.66 115.32 1mg3 n ARG 23 Ca -0.13 -0.78 0.05 0.00 -1.00 0.00 0.00 57.85 55.99 1mg3 n ARG 23 Cb 0.51 -1.26 0.09 0.00 -1.05 0.00 0.00 32.46 30.74 1mg3 n ARG 23 CO 0.00 0.00 0.00 -0.40 -0.01 0.00 0.00 177.63 177.22 1mg3 n ASP 24 N -0.16 1.20 -3.47 2.89 5.68 -1.26 -4.79 116.55 116.64 1mg3 n ASP 24 Ca 0.06 -2.69 -0.28 0.00 -0.50 0.00 0.00 54.79 51.38 1mg3 n ASP 24 Cb 0.33 -0.37 0.24 0.00 -1.14 0.00 0.00 41.12 40.18 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 -0.26 0.00 0.15 2.12 -2.24 -1.26 -4.80 114.28 107.99 1mg3 n THR 25 Ca 0.10 -0.41 -0.13 0.00 -2.27 0.00 0.00 64.05 61.34 1mg3 n THR 25 Cb 0.89 -1.20 -0.08 0.00 -2.10 0.00 0.00 70.33 67.85 1mg3 n THR 25 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 1mg3 h GLU 26 N 0.00 -0.39 -0.81 -0.78 4.39 -1.99 -2.80 114.58 112.20 1mg3 h GLU 26 Ca -0.39 0.03 0.18 0.00 0.34 0.00 0.00 59.36 59.52 1mg3 h GLU 26 Cb 1.20 0.09 -0.12 0.00 -0.10 0.00 0.00 28.75 29.82 1mg3 h GLU 26 CO 0.25 -0.07 0.28 0.00 -1.16 0.00 0.00 179.01 178.31 1mg3 h ALA 27 N -0.22 1.16 -0.74 3.43 0.00 -1.98 0.19 119.26 121.10 1mg3 h ALA 27 Ca -0.04 0.16 -0.04 0.00 0.00 0.00 0.00 54.91 54.99 1mg3 h ALA 27 Cb 0.50 0.19 -0.03 0.00 0.00 0.00 0.00 17.79 18.45 1mg3 h ALA 27 CO 0.07 -0.32 0.29 0.28 0.00 0.00 0.00 179.25 179.56 1mg3 h VAL 28 N 0.34 1.25 0.02 0.00 2.07 -1.89 0.37 116.25 118.41 1mg3 h VAL 28 Ca 0.48 -0.80 -0.00 0.00 0.82 0.00 0.00 66.70 67.19 1mg3 h VAL 28 Cb 0.85 0.39 0.00 0.00 -1.52 0.00 0.00 31.29 31.01 1mg3 h VAL 28 CO -0.51 0.32 -0.01 0.11 0.02 0.00 0.00 177.57 177.50 1mg3 h LYS 29 N 1.07 -0.02 0.47 1.57 1.57 -0.81 0.68 116.57 121.10 1mg3 h LYS 29 Ca 0.25 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 59.01 1mg3 h LYS 29 Cb 0.22 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.51 1mg3 h LYS 29 CO -0.02 0.35 -0.50 1.25 -0.57 0.00 0.00 179.45 179.96 1mg3 h HIS 30 N -0.39 -1.38 -0.25 -1.35 2.76 -0.53 -1.41 115.15 112.61 1mg3 h HIS 30 Ca -0.00 0.01 0.06 0.00 -2.20 0.00 0.00 60.37 58.24 1mg3 h HIS 30 Cb 0.38 0.54 -0.07 0.00 1.55 0.00 0.00 27.41 29.80 1mg3 h HIS 30 CO 0.05 -0.65 -0.28 0.35 -1.30 0.00 0.00 177.93 176.10 1mg3 h PHE 31 N -0.97 -0.75 -0.12 5.26 3.57 -0.30 0.76 116.94 124.39 1mg3 h PHE 31 Ca -0.06 0.04 0.03 0.00 3.53 0.00 0.00 57.97 61.52 1mg3 h PHE 31 Cb 0.85 0.37 -0.00 0.00 2.79 0.00 0.00 35.95 39.95 1mg3 h PHE 31 CO -0.26 -0.35 0.20 -0.07 -2.23 0.00 0.00 178.31 175.60 1mg3 h LEU 32 N -0.29 0.00 0.00 0.59 3.38 -0.59 1.09 115.31 119.50 1mg3 h LEU 32 Ca 0.13 0.00 -0.30 0.00 0.09 0.00 0.00 57.88 57.81 1mg3 h LEU 32 Cb 0.50 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.19 1mg3 h LEU 32 CO -0.41 0.00 -2.12 1.21 0.09 0.00 0.00 178.44 177.21 1mg3 n GLU 33 N -3.46 1.01 -0.00 1.13 2.13 -0.23 -3.85 120.64 117.37 1mg3 n GLU 33 Ca 0.00 0.05 0.07 0.00 0.66 0.00 0.00 57.16 57.94 1mg3 n GLU 33 Cb 0.30 -1.41 -0.10 0.00 0.27 0.00 0.00 31.44 30.50 1mg3 n GLU 33 CO 0.00 0.00 0.00 0.25 -0.41 0.00 0.00 177.13 176.97 1mg3 n THR 34 N -2.81 0.00 -0.39 6.31 -2.24 0.25 -2.18 114.28 113.21 1mg3 n THR 34 Ca -0.30 -0.20 0.00 0.00 -2.27 0.00 0.00 64.05 61.27 1mg3 n THR 34 Cb 0.96 0.75 0.00 0.00 -2.10 0.00 0.00 70.33 69.94 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 1.43 1.75 3.88 3.38 0.00 0.38 -4.96 105.19 111.05 1mg3 n GLY 35 Ca 0.01 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.67 1mg3 n GLY 35 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1mg3 s GLU 36 N -0.08 3.50 -0.56 1.61 -1.05 -1.26 -4.21 118.70 116.65 1mg3 s GLU 36 Ca 0.00 -0.09 -0.18 0.00 -0.15 0.00 0.00 54.97 54.54 1mg3 s GLU 36 Cb 0.00 -3.17 0.10 0.00 -0.44 0.00 0.00 34.13 30.61 1mg3 s GLU 36 CO 0.00 0.75 0.65 1.21 0.95 0.00 0.00 175.26 178.82 1mg3 s ASN 37 N -1.20 6.19 0.00 0.83 2.47 -1.26 -3.51 114.94 118.46 1mg3 s ASN 37 Ca 0.18 -1.38 0.00 0.00 0.42 0.00 0.00 52.86 52.08 1mg3 s ASN 37 Cb -0.13 -2.28 0.00 0.00 -1.45 0.00 0.00 41.25 37.39 1mg3 s ASN 37 CO 0.08 -1.02 0.83 1.33 -3.72 0.00 0.00 177.10 174.60 1mg3 n VAL 38 N 5.51 1.36 0.14 -5.21 0.24 -1.26 -2.07 118.33 117.04 1mg3 n VAL 38 Ca -0.10 0.37 0.08 0.00 -2.04 0.00 0.00 64.34 62.66 1mg3 n VAL 38 Cb 0.43 -1.37 0.05 0.00 -1.47 0.00 0.00 33.84 31.47 1mg3 n VAL 38 CO 0.00 0.00 0.00 1.88 -2.14 0.00 0.00 176.83 176.57 1mg3 h TYR 39 N 0.00 0.00 -1.58 6.34 0.05 -1.91 -3.44 116.97 116.44 1mg3 h TYR 39 Ca 0.00 0.00 -0.71 0.00 0.05 0.00 0.00 58.73 58.07 1mg3 h TYR 39 Cb 0.06 0.00 0.04 0.00 1.01 0.00 0.00 36.73 37.84 1mg3 h TYR 39 CO 0.00 0.17 0.58 0.09 -1.05 0.00 0.00 178.16 177.95 1mg3 n ASN 40 N -2.94 1.77 -0.48 3.88 3.02 -0.88 -0.08 115.26 119.55 1mg3 n ASN 40 Ca 0.00 1.11 -0.06 0.00 -0.03 0.00 0.00 54.58 55.60 1mg3 n ASN 40 Cb 0.62 -1.15 -0.03 0.00 -0.61 0.00 0.00 39.78 38.61 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 3.40 -1.84 -2.52 3.52 -0.58 -1.26 -4.92 120.64 116.44 1mg3 n GLU 41 Ca 0.21 0.72 -0.41 0.00 -0.42 0.00 0.00 57.16 57.26 1mg3 n GLU 41 Cb 0.16 -5.19 -0.03 0.00 -0.57 0.00 0.00 31.44 25.81 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 -2.23 6.23 0.41 1.62 3.68 0.89 -4.89 116.67 122.37 1mg3 s ASP 42 Ca 0.00 -0.12 0.16 0.00 2.13 0.00 0.00 52.55 54.71 1mg3 s ASP 42 Cb 0.00 -2.55 1.03 0.00 -1.45 0.00 0.00 42.92 39.95 1mg3 s ASP 42 CO 0.00 -1.71 1.89 -0.65 0.13 0.00 0.00 175.17 174.82 1mg3 h PRO 43 N 10.18 0.44 -0.42 4.34 0.11 -1.91 0.43 132.00 145.16 1mg3 h PRO 43 Ca -0.27 -0.03 0.09 0.00 0.11 0.00 0.00 66.00 65.91 1mg3 h PRO 43 Cb 1.06 -0.10 -0.02 0.00 0.11 0.00 0.00 31.00 32.05 1mg3 h PRO 43 CO 1.23 0.29 0.29 0.93 -0.21 0.00 0.00 178.00 180.53 1mg3 h GLU 44 N 0.45 0.15 0.00 1.05 4.39 -1.96 -3.25 114.58 115.41 1mg3 h GLU 44 Ca 0.42 -0.01 -0.39 0.00 0.34 0.00 0.00 59.36 59.72 1mg3 h GLU 44 Cb 0.96 -0.03 -0.07 0.00 -0.10 0.00 0.00 28.75 29.51 1mg3 h GLU 44 CO -0.15 0.10 -2.41 -0.89 -1.16 0.00 0.00 179.01 174.49 1mg3 n ILE 45 N -4.45 1.41 -0.10 3.13 -0.00 -0.00 -4.74 119.36 114.61 1mg3 n ILE 45 Ca 0.06 -0.47 0.01 0.00 -0.00 0.00 0.00 62.75 62.35 1mg3 n ILE 45 Cb 0.39 -1.54 0.03 0.00 -0.00 0.00 0.00 39.64 38.52 1mg3 n ILE 45 CO 0.00 0.00 0.00 0.18 -0.00 0.00 0.00 176.55 176.73 1mg3 n LEU 46 N -3.56 -0.11 0.04 1.39 4.77 -0.37 -0.43 117.00 118.72 1mg3 n LEU 46 Ca -0.46 0.46 -0.11 0.00 -0.03 0.00 0.00 56.01 55.87 1mg3 n LEU 46 Cb 0.93 -0.13 -0.06 0.00 -2.33 0.00 0.00 43.42 41.82 1mg3 n LEU 46 CO 0.17 -0.44 0.84 -0.65 -1.33 0.00 0.00 177.39 175.98 1mg3 h PRO 47 N 0.00 -0.06 0.00 3.23 0.11 -1.85 0.66 132.00 134.08 1mg3 h PRO 47 Ca 0.12 0.00 -0.03 0.00 0.11 0.00 0.00 66.00 66.21 1mg3 h PRO 47 Cb 0.19 0.01 -0.00 0.00 0.11 0.00 0.00 31.00 31.31 1mg3 h PRO 47 CO -0.27 -0.04 -0.14 1.49 -0.21 0.00 0.00 178.00 178.82 1mg3 h GLU 48 N -0.07 0.00 0.22 1.05 4.81 -1.07 -2.50 114.58 117.02 1mg3 h GLU 48 Ca 0.02 0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.24 1mg3 h GLU 48 Cb 0.09 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.47 1mg3 h GLU 48 CO -0.05 0.14 -0.11 0.00 -0.73 0.00 0.00 179.01 178.27 1mg3 h ALA 49 N 1.86 -0.30 -0.92 2.92 0.00 -0.57 -0.16 119.26 122.09 1mg3 h ALA 49 Ca -0.00 -0.13 0.14 0.00 0.00 0.00 0.00 54.91 54.92 1mg3 h ALA 49 Cb 0.26 0.12 -0.07 0.00 0.00 0.00 0.00 17.79 18.09 1mg3 h ALA 49 CO 0.02 -0.58 0.59 1.49 0.00 0.00 0.00 179.25 180.76 1mg3 h GLU 50 N -0.47 0.73 -0.26 0.00 4.81 -0.49 0.11 114.58 119.02 1mg3 h GLU 50 Ca -0.03 -0.04 -0.11 0.00 -0.13 0.00 0.00 59.36 59.04 1mg3 h GLU 50 Cb 0.35 -0.17 -0.00 0.00 0.63 0.00 0.00 28.75 29.56 1mg3 h GLU 50 CO 0.05 0.48 -0.28 0.93 -0.73 0.00 0.00 179.01 179.47 1mg3 h GLU 51 N 0.75 0.65 -0.87 1.92 5.08 -1.22 -1.34 114.58 119.55 1mg3 h GLU 51 Ca 0.46 -0.35 -0.01 0.00 -1.00 0.00 0.00 59.36 58.46 1mg3 h GLU 51 Cb 0.68 0.02 -0.04 0.00 0.50 0.00 0.00 28.75 29.91 1mg3 h GLU 51 CO -0.22 0.95 0.48 1.25 -1.00 0.00 0.00 179.01 180.47 1mg3 h LEU 52 N 0.37 1.08 0.64 1.33 5.85 0.53 -2.01 115.31 123.10 1mg3 h LEU 52 Ca 0.04 -0.09 -0.03 0.00 0.84 0.00 0.00 57.88 58.63 1mg3 h LEU 52 Cb 0.84 -0.27 0.01 0.00 0.37 0.00 0.00 40.66 41.61 1mg3 h LEU 52 CO 0.07 0.86 -0.31 0.22 -0.34 0.00 0.00 178.44 178.94 1mg3 h TYR 53 N 1.21 -0.80 -0.39 1.25 3.20 -0.78 -2.04 116.97 118.62 1mg3 h TYR 53 Ca 0.31 -0.02 0.11 0.00 3.14 0.00 0.00 58.73 62.27 1mg3 h TYR 53 Cb 0.02 0.26 -0.02 0.00 1.54 0.00 0.00 36.73 38.53 1mg3 h TYR 53 CO 0.01 -0.47 0.45 0.00 -1.64 0.00 0.00 178.16 176.50 1mg3 h ALA 54 N -1.11 2.07 0.00 1.82 0.00 -1.18 0.32 119.26 121.18 1mg3 h ALA 54 Ca -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.81 1mg3 h ALA 54 Cb 0.68 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.50 1mg3 h ALA 54 CO 0.14 -0.65 -1.44 0.41 0.00 0.00 0.00 179.25 177.72 1mg3 n GLY 55 N -1.47 -1.10 0.01 0.00 0.00 -0.76 -4.17 105.19 97.70 1mg3 n GLY 55 Ca 0.07 -0.48 0.03 0.00 0.00 0.00 0.00 46.02 45.64 1mg3 n GLY 55 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1mg3 n MET 56 N -2.06 0.73 0.00 1.61 2.00 -0.31 -4.91 117.12 114.18 1mg3 n MET 56 Ca -0.00 -0.07 0.00 0.00 0.00 0.00 0.00 57.70 57.63 1mg3 n MET 56 Cb 0.48 -1.21 0.00 0.00 0.00 0.00 0.00 33.22 32.49 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 0.46 -0.97 0.00 4.64 -1.66 0.21 113.55 116.22 1mg3 h SER 58 Ca 0.00 0.19 0.15 0.00 -0.47 0.00 0.00 61.79 61.67 1mg3 h SER 58 Cb 0.19 0.15 -0.09 0.00 -0.31 0.00 0.00 62.40 62.34 1mg3 h SER 58 CO 0.00 -0.19 0.58 1.23 -0.87 0.00 0.00 176.83 177.59 1mg3 h GLY 59 N 0.25 1.64 0.00 -0.77 0.00 -1.85 0.20 103.07 102.54 1mg3 h GLY 59 Ca 0.76 -0.37 -0.30 0.00 0.00 0.00 0.00 47.33 47.42 1mg3 h GLY 59 CO -0.61 0.04 -2.12 0.00 0.00 0.00 0.00 176.54 173.85 1mg3 n HIS 61 N -2.64 0.00 0.00 0.00 -0.00 0.46 0.33 115.22 113.38 1mg3 n HIS 61 Ca -0.27 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.45 1mg3 n HIS 61 Cb 1.02 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 31.01 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 1.43 2.47 0.38 -1.41 0.00 0.68 -0.20 105.19 108.55 1mg3 n GLY 62 Ca 0.05 -1.87 0.18 0.00 0.00 0.00 0.00 46.02 44.39 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 0.13 -0.17 1.61 -0.00 -1.93 -2.36 115.15 112.43 1mg3 h HIS 63 Ca 0.00 0.00 -0.19 0.00 -0.00 0.00 0.00 60.37 60.19 1mg3 h HIS 63 Cb 0.00 -0.04 -0.30 0.00 -0.00 0.00 0.00 27.41 27.07 1mg3 h HIS 63 CO 0.00 0.05 -0.89 0.66 -0.00 0.00 0.00 177.93 177.75 1mg3 n TYR 64 N -4.41 0.55 -2.92 5.26 4.01 -1.26 -4.97 117.16 113.42 1mg3 n TYR 64 Ca 0.10 -1.26 -0.18 0.00 -0.16 0.00 0.00 57.90 56.41 1mg3 n TYR 64 Cb 0.56 -0.21 -0.00 0.00 -0.31 0.00 0.00 39.34 39.38 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 -0.26 -0.93 1.84 -0.72 0.00 -0.89 -4.70 120.51 114.85 1mg3 n ALA 65 Ca 0.14 0.10 0.09 0.00 0.00 0.00 0.00 53.44 53.76 1mg3 n ALA 65 Cb 0.95 -2.21 0.46 0.00 0.00 0.00 0.00 19.45 18.64 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 -3.31 1.15 0.00 0.00 0.00 -1.14 0.88 120.64 118.22 1mg3 n GLU 66 Ca -0.08 -0.22 0.00 0.00 0.00 0.00 0.00 57.16 56.86 1mg3 n GLU 66 Cb 0.57 -1.28 0.00 0.00 0.00 0.00 0.00 31.44 30.73 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 0.83 -0.46 0.00 -1.84 0.00 0.72 -4.39 105.19 100.05 1mg3 n GLY 67 Ca 0.13 -1.45 0.00 0.00 0.00 0.00 0.00 46.02 44.70 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 0.29 0.00 -0.21 1.61 4.81 -1.23 -4.54 118.16 118.89 1mg3 n LYS 68 Ca 0.00 0.00 -0.02 0.00 -0.87 0.00 0.00 58.31 57.42 1mg3 n LYS 68 Cb 0.00 0.00 0.09 0.00 0.02 0.00 0.00 35.03 35.14 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 0.92 -1.62 3.15 2.04 -1.41 -3.41 117.51 117.17 1mg3 h ILE 69 Ca 0.00 -0.20 -0.42 0.00 1.00 0.00 0.00 64.86 65.24 1mg3 h ILE 69 Cb 0.00 0.30 0.02 0.00 -0.74 0.00 0.00 36.82 36.40 1mg3 h ILE 69 CO 0.00 0.10 -0.24 -0.83 0.00 0.00 0.00 178.15 177.19 1mg3 s GLY 70 N -2.99 1.90 0.79 5.37 0.00 0.15 -5.03 107.32 107.52 1mg3 s GLY 70 Ca -0.13 -1.60 -0.12 0.00 0.00 0.00 0.00 44.72 42.87 1mg3 s GLY 70 CO 0.75 -1.42 1.14 2.56 0.00 0.00 0.00 173.10 176.13 1mg3 s PRO 71 N -4.39 1.89 0.47 2.90 0.04 -1.26 -4.55 135.00 130.10 1mg3 s PRO 71 Ca 0.54 1.48 -0.22 0.00 0.04 0.00 0.00 61.00 62.84 1mg3 s PRO 71 Cb -0.10 -1.83 -0.08 0.00 0.04 0.00 0.00 34.50 32.53 1mg3 s PRO 71 CO 0.34 -1.97 1.11 0.20 0.04 0.00 0.00 177.00 176.72 1mg3 s GLY 72 N -2.70 2.68 0.00 0.56 0.00 -1.26 -4.28 107.32 102.32 1mg3 s GLY 72 Ca 0.67 0.80 0.04 0.00 0.00 0.00 0.00 44.72 46.23 1mg3 s GLY 72 CO 0.52 1.19 1.04 1.04 0.00 0.00 0.00 173.10 176.90 1mg3 n LEU 73 N -0.71 2.23 -1.77 0.66 4.32 0.25 -4.77 117.00 117.22 1mg3 n LEU 73 Ca 0.08 -1.89 -0.16 0.00 -0.02 0.00 0.00 56.01 54.02 1mg3 n LEU 73 Cb 0.50 -0.08 0.19 0.00 -1.62 0.00 0.00 43.42 42.41 1mg3 n LEU 73 CO 0.44 0.55 1.03 -0.46 -1.22 0.00 0.00 177.39 177.73 1mg3 n ASN 74 N -0.09 3.22 -3.76 -1.43 0.23 -1.03 -4.85 115.26 107.55 1mg3 n ASN 74 Ca 0.04 -3.70 -0.15 0.00 -0.53 0.00 0.00 54.58 50.25 1mg3 n ASN 74 Cb 0.29 -0.75 -0.08 0.00 -2.08 0.00 0.00 39.78 37.16 1mg3 n ASN 74 CO 0.00 0.00 0.00 1.51 -0.93 0.00 0.00 177.26 177.84 1mg3 s ASP 75 N -1.85 0.78 0.21 0.53 3.84 -1.26 -2.46 116.67 116.46 1mg3 s ASP 75 Ca 0.52 -1.50 0.22 0.00 -0.00 0.00 0.00 52.55 51.79 1mg3 s ASP 75 Cb 0.45 0.50 0.92 0.00 -1.38 0.00 0.00 42.92 43.40 1mg3 s ASP 75 CO 0.06 -1.00 1.66 0.00 -0.00 0.00 0.00 175.17 175.88 1mg3 n ALA 76 N -0.44 1.61 -2.46 2.11 0.00 -1.26 -4.72 120.51 115.35 1mg3 n ALA 76 Ca 0.04 0.07 -0.39 0.00 0.00 0.00 0.00 53.44 53.15 1mg3 n ALA 76 Cb 0.64 -1.35 -0.05 0.00 0.00 0.00 0.00 19.45 18.68 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 -3.27 3.70 -0.04 0.00 5.04 -1.26 -5.00 117.35 116.52 1mg3 s TYR 77 Ca 0.04 1.27 0.02 0.00 -2.44 0.00 0.00 57.07 55.95 1mg3 s TYR 77 Cb 0.09 -2.65 0.01 0.00 0.35 0.00 0.00 41.96 39.76 1mg3 s TYR 77 CO 0.35 0.34 -0.07 -1.58 -1.34 0.00 0.00 175.55 173.26 1mg3 s TRP 78 N -0.19 0.84 0.35 4.97 0.52 -1.26 -4.97 118.94 119.20 1mg3 s TRP 78 Ca 0.33 -0.23 0.02 0.00 0.02 0.00 0.00 56.10 56.24 1mg3 s TRP 78 Cb -0.19 -0.66 0.63 0.00 -1.15 0.00 0.00 33.47 32.10 1mg3 s TRP 78 CO 0.19 -0.15 1.99 1.15 0.02 0.00 0.00 176.95 180.15 1mg3 h THR 79 N 5.80 1.17 -3.40 2.01 2.02 -1.97 -3.19 112.91 115.34 1mg3 h THR 79 Ca -0.35 -0.35 -0.67 0.00 0.77 0.00 0.00 66.41 65.80 1mg3 h THR 79 Cb 1.17 0.31 -0.38 0.00 -1.74 0.00 0.00 68.15 67.51 1mg3 h THR 79 CO 0.48 0.17 -0.43 -0.31 0.37 0.00 0.00 175.52 175.80 1mg3 s TYR 80 N -5.64 3.43 0.21 3.16 2.02 -1.26 -4.98 117.35 114.29 1mg3 s TYR 80 Ca -0.10 -2.99 0.13 0.00 -0.37 0.00 0.00 57.07 53.74 1mg3 s TYR 80 Cb 0.17 -3.03 0.74 0.00 -0.40 0.00 0.00 41.96 39.44 1mg3 s TYR 80 CO 0.77 -0.75 0.83 -0.35 -1.57 0.00 0.00 175.55 174.47 1mg3 n PRO 81 N 2.98 -0.03 0.09 -1.71 -0.04 -1.21 0.04 135.00 135.13 1mg3 n PRO 81 Ca 0.11 0.70 0.07 0.00 -0.04 0.00 0.00 63.50 64.34 1mg3 n PRO 81 Cb 0.36 -1.30 0.36 0.00 -0.04 0.00 0.00 33.50 32.87 1mg3 n PRO 81 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1mg3 n GLY 82 N -1.18 -0.78 0.00 0.55 0.00 -1.26 -2.27 105.19 100.25 1mg3 n GLY 82 Ca 0.20 0.11 0.11 0.00 0.00 0.00 0.00 46.02 46.44 1mg3 n GLY 82 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1mg3 n ASN 83 N -1.94 0.00 0.02 1.61 3.02 0.11 -2.34 115.26 115.74 1mg3 n ASN 83 Ca -0.00 -0.23 0.08 0.00 -0.03 0.00 0.00 54.58 54.40 1mg3 n ASN 83 Cb 0.05 -0.20 0.35 0.00 -0.61 0.00 0.00 39.78 39.36 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 -1.20 0.03 -4.34 3.52 0.28 -0.96 -4.29 120.64 113.67 1mg3 n GLU 84 Ca 0.12 0.27 -0.25 0.00 -0.16 0.00 0.00 57.16 57.14 1mg3 n GLU 84 Cb 0.15 -1.56 -0.09 0.00 1.43 0.00 0.00 31.44 31.37 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 -3.05 3.01 0.14 3.84 -4.23 -0.99 -4.36 115.64 110.00 1mg3 s THR 85 Ca 0.07 -1.89 0.23 0.00 -1.18 0.00 0.00 61.69 58.91 1mg3 s THR 85 Cb 0.10 -2.53 0.21 0.00 1.34 0.00 0.00 72.50 71.62 1mg3 s THR 85 CO 0.29 -0.22 1.80 0.44 -0.54 0.00 0.00 174.62 176.40 1mg3 h ASP 86 N 2.62 0.00 -0.14 3.99 3.32 -1.83 -0.68 116.42 123.70 1mg3 h ASP 86 Ca -0.45 0.00 -0.04 0.00 0.02 0.00 0.00 57.03 56.56 1mg3 h ASP 86 Cb 1.22 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.77 1mg3 h ASP 86 CO 0.56 0.26 -0.08 0.58 -1.72 0.00 0.00 179.24 178.83 1mg3 h VAL 87 N 0.00 1.32 0.73 -1.35 2.07 -1.88 -1.75 116.25 115.38 1mg3 h VAL 87 Ca -0.00 -1.14 -0.04 0.00 0.82 0.00 0.00 66.70 66.34 1mg3 h VAL 87 Cb 0.78 1.78 0.01 0.00 -1.52 0.00 0.00 31.29 32.34 1mg3 h VAL 87 CO 0.03 0.33 -0.35 1.23 0.02 0.00 0.00 177.57 178.84 1mg3 h GLY 88 N -0.05 -1.02 -0.21 2.17 0.00 -1.60 -1.20 103.07 101.17 1mg3 h GLY 88 Ca 0.03 0.38 0.19 0.00 0.00 0.00 0.00 47.33 47.93 1mg3 h GLY 88 CO 0.02 -0.37 0.23 -2.00 0.00 0.00 0.00 176.54 174.42 1mg3 h LEU 89 N -1.07 0.06 0.13 3.11 6.46 -1.19 0.36 115.31 123.16 1mg3 h LEU 89 Ca -0.10 0.16 -0.01 0.00 -0.12 0.00 0.00 57.88 57.82 1mg3 h LEU 89 Cb 0.77 0.21 0.00 0.00 -0.73 0.00 0.00 40.66 40.91 1mg3 h LEU 89 CO 0.16 -0.06 -0.06 0.15 -0.62 0.00 0.00 178.44 178.00 1mg3 h PHE 90 N 0.28 -0.17 -0.70 1.25 3.57 -1.17 -1.88 116.94 118.12 1mg3 h PHE 90 Ca 0.48 -0.00 0.13 0.00 3.53 0.00 0.00 57.97 62.11 1mg3 h PHE 90 Cb 0.88 0.06 -0.09 0.00 2.79 0.00 0.00 35.95 39.59 1mg3 h PHE 90 CO -0.25 -0.10 0.25 0.77 -2.23 0.00 0.00 178.31 176.75 1mg3 h SER 91 N -0.18 0.20 -0.38 0.41 0.02 0.27 0.12 113.55 114.01 1mg3 h SER 91 Ca -0.02 0.11 0.04 0.00 -0.84 0.00 0.00 61.79 61.08 1mg3 h SER 91 Cb 0.14 0.10 -0.04 0.00 0.14 0.00 0.00 62.40 62.74 1mg3 h SER 91 CO 0.02 0.08 0.16 0.74 -1.14 0.00 0.00 176.83 176.70 1mg3 h THR 92 N 0.39 0.93 -0.17 -2.27 2.02 -0.68 0.60 112.91 113.72 1mg3 h THR 92 Ca 0.37 -0.11 -0.02 0.00 0.77 0.00 0.00 66.41 67.42 1mg3 h THR 92 Cb 0.55 0.57 -0.01 0.00 -1.74 0.00 0.00 68.15 67.52 1mg3 h THR 92 CO -0.39 0.06 0.04 -0.07 0.37 0.00 0.00 175.52 175.53 1mg3 h LEU 93 N 0.33 0.26 0.57 2.58 4.07 -0.36 0.16 115.31 122.93 1mg3 h LEU 93 Ca 0.17 -0.22 -0.03 0.00 0.08 0.00 0.00 57.88 57.87 1mg3 h LEU 93 Cb 0.11 -0.07 0.01 0.00 1.08 0.00 0.00 40.66 41.79 1mg3 h LEU 93 CO -0.15 0.42 -0.27 0.22 -1.08 0.00 0.00 178.44 177.58 1mg3 h TYR 94 N 0.09 -0.71 0.00 1.13 3.20 -0.61 0.16 116.97 120.24 1mg3 h TYR 94 Ca 0.05 -0.02 0.00 0.00 3.14 0.00 0.00 58.73 61.91 1mg3 h TYR 94 Cb 0.26 0.23 0.00 0.00 1.54 0.00 0.00 36.73 38.76 1mg3 h TYR 94 CO 0.01 -0.44 0.00 0.41 -1.64 0.00 0.00 178.16 176.50 1mg3 n GLY 95 N -0.70 -1.47 0.47 1.82 0.00 0.18 -2.44 105.19 103.06 1mg3 n GLY 95 Ca -0.09 -0.07 0.06 0.00 0.00 0.00 0.00 46.02 45.92 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 1.20 -1.97 0.00 -0.02 0.00 0.58 -4.27 105.19 100.71 1mg3 n GLY 96 Ca 0.06 -1.38 0.00 0.00 0.00 0.00 0.00 46.02 44.70 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 -2.37 0.00 -2.56 4.61 0.00 0.09 -4.56 120.51 115.73 1mg3 n ALA 97 Ca -0.01 0.00 -0.29 0.00 0.00 0.00 0.00 53.44 53.14 1mg3 n ALA 97 Cb 0.22 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 19.62 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 3.15 1.57 0.00 0.00 -4.23 -1.26 -4.90 115.64 109.97 1mg3 s THR 98 Ca 0.00 -1.74 0.00 0.00 -1.18 0.00 0.00 61.69 58.77 1mg3 s THR 98 Cb 0.00 -2.31 0.00 0.00 1.34 0.00 0.00 72.50 71.53 1mg3 s THR 98 CO 0.00 0.00 0.00 0.61 -0.54 0.00 0.00 174.62 174.69 1mg3 n GLY 99 N -1.45 1.59 0.00 3.99 0.00 -1.26 -1.97 105.19 106.09 1mg3 n GLY 99 Ca -0.09 -0.42 0.04 0.00 0.00 0.00 0.00 46.02 45.56 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 9.07 0.31 -3.06 1.61 6.02 -1.26 -4.35 117.38 125.71 1mg3 n GLN 100 Ca 0.00 0.00 -0.45 0.00 -0.01 0.00 0.00 57.00 56.54 1mg3 n GLN 100 Cb 0.00 -1.42 -0.02 0.00 1.02 0.00 0.00 30.24 29.81 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 -2.00 3.62 0.66 -1.09 1.75 -0.83 -5.02 119.30 116.38 1mg3 s MET 101 Ca 0.12 -2.01 0.05 0.00 -1.25 0.00 0.00 55.69 52.60 1mg3 s MET 101 Cb 0.06 -4.76 0.11 0.00 2.84 0.00 0.00 34.83 33.08 1mg3 s MET 101 CO 0.10 -1.61 0.90 0.20 -0.65 0.00 0.00 175.02 173.96 1mg3 s GLY 102 N 3.13 1.74 0.43 2.11 0.00 -1.26 -0.73 107.32 112.73 1mg3 s GLY 102 Ca 0.28 -1.99 -0.25 0.00 0.00 0.00 0.00 44.72 42.76 1mg3 s GLY 102 CO -0.09 -1.46 1.32 -4.14 0.00 0.00 0.00 173.10 168.73 1mg3 s PRO 103 N -4.92 3.83 0.00 2.90 0.02 -1.26 -4.06 135.00 131.51 1mg3 s PRO 103 Ca 0.65 2.19 0.19 0.00 0.02 0.00 0.00 61.00 64.05 1mg3 s PRO 103 Cb -0.05 -2.67 0.23 0.00 0.02 0.00 0.00 34.50 32.03 1mg3 s PRO 103 CO 0.42 -0.62 1.18 -1.33 -0.33 0.00 0.00 177.00 176.32 1mg3 n MET 104 N -0.07 1.92 0.32 5.54 2.81 0.57 -4.48 117.12 123.73 1mg3 n MET 104 Ca 0.05 -1.82 0.21 0.00 -1.81 0.00 0.00 57.70 54.32 1mg3 n MET 104 Cb 0.44 -1.39 1.05 0.00 -0.71 0.00 0.00 33.22 32.60 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 3.77 0.00 0.00 2.03 5.08 -1.78 -1.40 115.95 123.64 1mg3 h TRP 105 Ca 0.00 0.00 0.00 0.00 1.08 0.00 0.00 58.89 59.97 1mg3 h TRP 105 Cb 0.83 0.00 0.00 0.00 -3.00 0.00 0.00 29.16 26.99 1mg3 h TRP 105 CO 0.08 0.01 -0.40 0.41 -1.28 0.00 0.00 178.44 177.26 1mg3 n GLY 106 N -0.76 -1.49 0.00 11.11 0.00 -1.26 -4.12 105.19 108.66 1mg3 n GLY 106 Ca -0.02 -0.18 0.00 0.00 0.00 0.00 0.00 46.02 45.82 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 -2.08 0.59 -4.01 1.61 7.64 -0.91 -5.06 113.62 111.40 1mg3 n SER 107 Ca 0.04 -0.45 -0.11 0.00 1.01 0.00 0.00 58.87 59.36 1mg3 n SER 107 Cb 0.42 1.00 -0.11 0.00 -1.01 0.00 0.00 64.21 64.51 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 -2.13 2.22 0.40 -3.43 1.43 -0.58 -5.10 118.68 111.49 1mg3 s LEU 108 Ca 0.00 -0.48 -0.05 0.00 -1.03 0.00 0.00 54.13 52.57 1mg3 s LEU 108 Cb 0.00 -0.03 -0.04 0.00 0.03 0.00 0.00 46.19 46.15 1mg3 s LEU 108 CO 0.01 -0.23 0.68 0.42 0.23 0.00 0.00 176.35 177.47 1mg3 s THR 109 N -1.30 4.95 0.57 5.49 -4.23 -1.26 -4.52 115.64 115.34 1mg3 s THR 109 Ca -0.12 0.12 0.33 0.00 -1.18 0.00 0.00 61.69 60.84 1mg3 s THR 109 Cb -0.09 -3.81 0.48 0.00 1.34 0.00 0.00 72.50 70.41 1mg3 s THR 109 CO -0.00 -0.61 1.76 -0.07 -0.54 0.00 0.00 174.62 175.16 1mg3 h LEU 110 N 0.86 0.00 0.16 4.79 4.07 -1.79 0.26 115.31 123.67 1mg3 h LEU 110 Ca -0.48 0.00 -0.34 0.00 0.08 0.00 0.00 57.88 57.14 1mg3 h LEU 110 Cb 1.20 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.94 1mg3 h LEU 110 CO 0.63 0.00 -1.71 -0.78 -1.08 0.00 0.00 178.44 175.50 1mg3 h ASP 111 N 0.00 0.54 -0.23 -0.43 3.58 -1.75 -3.06 116.42 115.07 1mg3 h ASP 111 Ca 0.44 -0.82 -0.06 0.00 0.42 0.00 0.00 57.03 57.01 1mg3 h ASP 111 Cb 2.01 -0.18 -0.02 0.00 1.72 0.00 0.00 39.33 42.86 1mg3 h ASP 111 CO -0.00 1.70 -0.04 -0.33 -2.88 0.00 0.00 179.24 177.68 1mg3 h GLU 112 N 0.10 0.57 0.12 0.28 5.08 -0.91 -1.47 114.58 118.35 1mg3 h GLU 112 Ca -0.32 -0.14 -0.01 0.00 -1.00 0.00 0.00 59.36 57.89 1mg3 h GLU 112 Cb 2.08 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 31.26 1mg3 h GLU 112 CO 0.17 0.63 -0.06 0.52 -1.00 0.00 0.00 179.01 179.27 1mg3 h MET 113 N 0.54 -0.16 -0.75 2.33 2.86 -0.85 -1.86 114.93 117.04 1mg3 h MET 113 Ca 0.11 0.01 0.11 0.00 -2.06 0.00 0.00 59.70 57.87 1mg3 h MET 113 Cb 0.41 0.04 -0.05 0.00 0.06 0.00 0.00 31.60 32.06 1mg3 h MET 113 CO 0.02 0.02 0.49 -0.07 1.06 0.00 0.00 176.91 178.43 1mg3 h LEU 114 N -0.32 0.52 -0.40 1.22 3.38 -1.34 -0.72 115.31 117.65 1mg3 h LEU 114 Ca -0.02 0.02 -0.18 0.00 0.09 0.00 0.00 57.88 57.79 1mg3 h LEU 114 Cb 0.26 -0.09 -0.00 0.00 0.09 0.00 0.00 40.66 40.91 1mg3 h LEU 114 CO 0.03 0.30 -0.70 0.03 0.09 0.00 0.00 178.44 178.18 1mg3 h ARG 115 N 0.57 0.46 0.03 1.13 3.08 -1.03 -2.40 114.38 116.22 1mg3 h ARG 115 Ca 0.35 -0.36 -0.00 0.00 0.07 0.00 0.00 59.98 60.04 1mg3 h ARG 115 Cb 0.60 0.07 0.00 0.00 0.08 0.00 0.00 29.97 30.72 1mg3 h ARG 115 CO -0.13 0.99 -0.01 1.15 -1.07 0.00 0.00 179.97 180.90 1mg3 h THR 116 N 0.32 1.21 -1.01 2.04 2.02 -0.48 -2.58 112.91 114.43 1mg3 h THR 116 Ca -0.03 -0.72 0.25 0.00 0.77 0.00 0.00 66.41 66.68 1mg3 h THR 116 Cb 1.28 1.69 -0.12 0.00 -1.74 0.00 0.00 68.15 69.25 1mg3 h THR 116 CO 0.12 0.18 0.60 0.24 0.37 0.00 0.00 175.52 177.04 1mg3 h MET 117 N -0.35 0.56 -0.83 6.66 2.86 -1.14 0.35 114.93 123.04 1mg3 h MET 117 Ca -0.00 -0.03 0.02 0.00 -2.06 0.00 0.00 59.70 57.62 1mg3 h MET 117 Cb 0.33 -0.13 -0.04 0.00 0.06 0.00 0.00 31.60 31.82 1mg3 h MET 117 CO 0.01 0.37 0.55 0.00 1.06 0.00 0.00 176.91 178.90 1mg3 h ALA 118 N 1.73 1.07 -0.49 6.32 0.00 -1.03 -1.54 119.26 125.31 1mg3 h ALA 118 Ca 0.64 -0.05 -0.09 0.00 0.00 0.00 0.00 54.91 55.41 1mg3 h ALA 118 Cb 1.23 -0.32 -0.02 0.00 0.00 0.00 0.00 17.79 18.68 1mg3 h ALA 118 CO -0.47 0.43 -0.04 2.35 0.00 0.00 0.00 179.25 181.52 1mg3 h TRP 119 N 1.10 0.99 -0.33 0.00 2.91 -0.16 -0.04 115.95 120.43 1mg3 h TRP 119 Ca 0.31 -0.19 0.06 0.00 1.13 0.00 0.00 58.89 60.20 1mg3 h TRP 119 Cb -0.09 -0.25 -0.05 0.00 -0.51 0.00 0.00 29.16 28.26 1mg3 h TRP 119 CO -0.02 0.94 0.02 0.28 -1.03 0.00 0.00 178.44 178.63 1mg3 h VAL 120 N 0.76 0.78 -0.74 2.65 2.07 -0.79 0.17 116.25 121.14 1mg3 h VAL 120 Ca 0.13 -0.04 -0.03 0.00 0.82 0.00 0.00 66.70 67.59 1mg3 h VAL 120 Cb 0.57 0.65 -0.03 0.00 -1.52 0.00 0.00 31.29 30.96 1mg3 h VAL 120 CO 0.03 0.02 0.35 0.03 0.02 0.00 0.00 177.57 178.02 1mg3 h ARG 121 N 0.11 1.06 -0.26 1.57 2.47 -1.10 -2.01 114.38 116.22 1mg3 h ARG 121 Ca 0.16 -0.15 -0.05 0.00 -1.26 0.00 0.00 59.98 58.67 1mg3 h ARG 121 Cb 0.21 -0.19 -0.01 0.00 -1.65 0.00 0.00 29.97 28.32 1mg3 h ARG 121 CO -0.25 0.82 -0.07 1.25 0.56 0.00 0.00 179.97 182.27 1mg3 h HIS 122 N 1.05 0.43 0.00 3.04 2.76 0.25 -1.88 115.15 120.80 1mg3 h HIS 122 Ca 0.25 -0.05 0.00 0.00 -2.20 0.00 0.00 60.37 58.38 1mg3 h HIS 122 Cb 0.12 -0.12 0.00 0.00 1.55 0.00 0.00 27.41 28.95 1mg3 h HIS 122 CO 0.01 0.49 0.00 1.28 -1.30 0.00 0.00 177.93 178.41 1mg3 n LEU 123 N -4.26 0.00 -4.74 0.26 4.77 0.46 -4.38 117.00 109.11 1mg3 n LEU 123 Ca 0.00 0.00 -0.42 0.00 -0.03 0.00 0.00 56.01 55.57 1mg3 n LEU 123 Cb 0.27 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.34 1mg3 n LEU 123 CO 0.39 0.00 1.29 -0.47 -1.33 0.00 0.00 177.39 177.27 1mg3 s TYR 124 N -2.00 2.80 -0.29 -1.77 5.04 -0.71 -4.70 117.35 115.73 1mg3 s TYR 124 Ca 0.24 0.62 0.10 0.00 -2.44 0.00 0.00 57.07 55.59 1mg3 s TYR 124 Cb 0.11 -4.10 0.56 0.00 0.35 0.00 0.00 41.96 38.88 1mg3 s TYR 124 CO 0.18 -3.87 1.55 0.25 -1.34 0.00 0.00 175.55 172.32 1mg3 n THR 125 N 2.82 2.61 -3.51 4.34 -2.24 -1.03 -0.69 114.28 116.58 1mg3 n THR 125 Ca 0.11 -2.28 -0.20 0.00 -2.27 0.00 0.00 64.05 59.40 1mg3 n THR 125 Cb 0.37 -0.33 0.02 0.00 -2.10 0.00 0.00 70.33 68.29 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 -0.85 2.45 3.72 3.38 0.00 -1.26 -4.82 105.19 107.81 1mg3 n GLY 126 Ca 0.34 -2.26 -0.42 0.00 0.00 0.00 0.00 46.02 43.69 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 -3.94 7.07 0.63 1.61 3.68 -1.26 -4.35 116.67 120.11 1mg3 s ASP 127 Ca 0.38 2.11 0.24 0.00 2.13 0.00 0.00 52.55 57.40 1mg3 s ASP 127 Cb -0.03 -2.59 1.19 0.00 -1.45 0.00 0.00 42.92 40.05 1mg3 s ASP 127 CO 0.24 -0.44 1.66 -0.65 0.13 0.00 0.00 175.17 176.10 1mg3 h PRO 128 N 6.28 0.00 -0.32 4.34 0.11 -1.92 0.51 132.00 141.01 1mg3 h PRO 128 Ca -0.43 0.00 -0.11 0.00 0.11 0.00 0.00 66.00 65.57 1mg3 h PRO 128 Cb 1.21 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.32 1mg3 h PRO 128 CO 0.79 0.00 -0.23 0.87 -0.21 0.00 0.00 178.00 179.22 1mg3 h LYS 129 N 0.00 0.72 0.00 1.05 1.57 -1.92 -3.11 116.57 114.88 1mg3 h LYS 129 Ca 0.15 -0.35 0.00 0.00 -1.87 0.00 0.00 60.65 58.58 1mg3 h LYS 129 Cb 1.42 -0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.72 1mg3 h LYS 129 CO -0.00 0.96 0.00 -0.25 -0.57 0.00 0.00 179.45 179.59 1mg3 n ASP 130 N -4.29 0.38 -3.47 0.86 8.00 0.18 -4.39 116.55 113.82 1mg3 n ASP 130 Ca -0.03 0.57 -0.36 0.00 0.71 0.00 0.00 54.79 55.68 1mg3 n ASP 130 Cb 0.44 -0.66 -0.03 0.00 -0.02 0.00 0.00 41.12 40.84 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 -1.65 4.35 0.31 2.24 0.00 -1.16 -4.71 120.51 119.89 1mg3 n ALA 131 Ca 0.04 -2.97 0.15 0.00 0.00 0.00 0.00 53.44 50.66 1mg3 n ALA 131 Cb 0.26 -3.40 0.80 0.00 0.00 0.00 0.00 19.45 17.11 1mg3 n ALA 131 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 1mg3 h SER 132 N 6.94 0.00 1.33 0.00 4.64 -1.87 0.18 113.55 124.76 1mg3 h SER 132 Ca 0.50 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.82 1mg3 h SER 132 Cb 0.47 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.56 1mg3 h SER 132 CO 1.77 0.00 -0.00 -2.67 -0.87 0.00 0.00 176.83 175.06 1mg3 n TRP 133 N -2.95 0.64 -3.36 4.77 2.14 -1.26 -4.83 117.44 112.59 1mg3 n TRP 133 Ca -0.01 0.19 -0.31 0.00 2.07 0.00 0.00 57.50 59.44 1mg3 n TRP 133 Cb 0.41 -0.80 -0.04 0.00 -0.81 0.00 0.00 31.31 30.06 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 -4.05 4.11 0.52 5.67 1.02 0.62 -4.93 118.68 121.64 1mg3 s LEU 134 Ca 0.12 0.86 -0.02 0.00 0.02 0.00 0.00 54.13 55.11 1mg3 s LEU 134 Cb 0.14 -3.64 0.01 0.00 0.02 0.00 0.00 46.19 42.72 1mg3 s LEU 134 CO 0.58 -0.13 0.77 0.42 0.02 0.00 0.00 176.35 178.01 1mg3 s THR 135 N -1.94 3.61 0.22 5.49 -4.23 -1.26 -4.81 115.64 112.72 1mg3 s THR 135 Ca 0.46 -0.36 -0.08 0.00 -1.18 0.00 0.00 61.69 60.54 1mg3 s THR 135 Cb -0.11 -3.38 0.17 0.00 1.34 0.00 0.00 72.50 70.52 1mg3 s THR 135 CO 0.25 -0.31 1.80 0.44 -0.54 0.00 0.00 174.62 176.26 1mg3 h ASP 136 N 0.13 0.56 0.74 3.99 3.45 -1.98 0.54 116.42 123.84 1mg3 h ASP 136 Ca -0.45 0.04 -0.02 0.00 0.43 0.00 0.00 57.03 57.03 1mg3 h ASP 136 Cb 1.26 -0.07 -0.00 0.00 -0.56 0.00 0.00 39.33 39.97 1mg3 h ASP 136 CO 0.58 0.34 -0.08 -0.33 -1.57 0.00 0.00 179.24 178.18 1mg3 h GLU 137 N 0.69 0.00 0.20 3.56 3.07 -1.99 -0.42 114.58 119.68 1mg3 h GLU 137 Ca 0.33 0.00 -0.35 0.00 -0.50 0.00 0.00 59.36 58.84 1mg3 h GLU 137 Cb 0.26 0.00 0.01 0.00 -0.84 0.00 0.00 28.75 28.18 1mg3 h GLU 137 CO -0.22 0.08 -1.73 1.96 -1.40 0.00 0.00 179.01 177.70 1mg3 h GLN 138 N 0.00 0.41 -0.48 2.33 4.20 -1.30 -3.26 115.11 117.01 1mg3 h GLN 138 Ca -0.00 -0.71 -0.05 0.00 0.06 0.00 0.00 58.65 57.95 1mg3 h GLN 138 Cb 0.47 0.26 -0.02 0.00 0.30 0.00 0.00 27.48 28.49 1mg3 h GLN 138 CO 0.01 1.34 0.10 0.87 -0.67 0.00 0.00 178.83 180.48 1mg3 h LYS 139 N 0.11 0.74 -0.96 1.46 1.57 0.28 -1.57 116.57 118.20 1mg3 h LYS 139 Ca -0.34 -0.15 0.10 0.00 -1.87 0.00 0.00 60.65 58.39 1mg3 h LYS 139 Cb 2.11 -0.11 -0.08 0.00 0.08 0.00 0.00 32.23 34.23 1mg3 h LYS 139 CO 0.19 0.68 0.60 0.00 -0.57 0.00 0.00 179.45 180.35 1mg3 h ALA 140 N 1.40 1.40 -0.42 3.86 0.00 -1.16 -2.10 119.26 122.24 1mg3 h ALA 140 Ca 0.16 0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.08 1mg3 h ALA 140 Cb 0.29 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.86 1mg3 h ALA 140 CO 0.00 0.27 0.00 0.41 0.00 0.00 0.00 179.25 179.93 1mg3 n GLY 141 N -1.35 3.39 3.84 0.00 0.00 -1.00 -4.97 105.19 105.10 1mg3 n GLY 141 Ca 0.17 -0.89 -0.38 0.00 0.00 0.00 0.00 46.02 44.92 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 -2.38 3.71 -0.09 1.61 5.36 -0.63 -5.07 117.98 120.49 1mg3 s PHE 142 Ca 0.44 0.96 0.01 0.00 -0.96 0.00 0.00 56.93 57.38 1mg3 s PHE 142 Cb 0.33 -2.26 0.02 0.00 -0.34 0.00 0.00 43.02 40.76 1mg3 s PHE 142 CO 0.14 0.64 -0.10 -0.08 -1.46 0.00 0.00 175.22 174.37 1mg3 s THR 143 N -1.10 1.09 0.15 0.12 -1.32 -1.26 -4.84 115.64 108.48 1mg3 s THR 143 Ca 0.24 -0.38 -0.33 0.00 -1.21 0.00 0.00 61.69 60.01 1mg3 s THR 143 Cb -0.16 -1.06 -0.17 0.00 -1.51 0.00 0.00 72.50 69.60 1mg3 s THR 143 CO 0.13 0.37 1.03 -2.65 -2.21 0.00 0.00 174.62 171.29 1mg3 n PRO 144 N 4.46 0.77 -2.49 7.08 -0.02 -1.26 -4.84 135.00 138.69 1mg3 n PRO 144 Ca -0.17 0.27 -0.39 0.00 -2.02 0.00 0.00 63.50 61.19 1mg3 n PRO 144 Cb 0.51 -1.68 -0.04 0.00 -0.02 0.00 0.00 33.50 32.26 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 -0.33 3.49 -0.27 6.00 5.36 0.13 -4.99 117.98 127.38 1mg3 s PHE 145 Ca 0.74 1.69 -0.24 0.00 -0.96 0.00 0.00 56.93 58.16 1mg3 s PHE 145 Cb -0.93 -3.24 0.09 0.00 -0.34 0.00 0.00 43.02 38.59 1mg3 s PHE 145 CO 0.54 -0.58 0.81 1.14 -1.46 0.00 0.00 175.22 175.68 1mg3 s GLN 146 N -1.74 0.73 0.00 10.12 -2.07 -1.26 -4.63 119.66 120.80 1mg3 s GLN 146 Ca 0.48 0.89 0.28 0.00 -1.82 0.00 0.00 55.36 55.19 1mg3 s GLN 146 Cb -0.29 0.34 1.66 0.00 -1.09 0.00 0.00 33.01 33.63 1mg3 s GLN 146 CO 0.37 -0.09 2.01 -0.35 -1.32 0.00 0.00 175.29 175.91