#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1mg3 n PRO 2 N 0.00 0.30 -0.33 0.00 -0.04 -1.26 -4.61 135.00 129.06 1mg3 n PRO 2 Ca 0.00 0.10 -0.17 0.00 -0.04 0.00 0.00 63.50 63.39 1mg3 n PRO 2 Cb 0.00 -1.50 -0.03 0.00 -0.04 0.00 0.00 33.50 31.93 1mg3 n PRO 2 CO 0.00 0.00 0.00 1.04 -0.04 0.00 0.00 175.50 176.50 1mg3 n GLN 3 N -1.25 0.49 -3.52 0.54 1.13 -1.26 -4.85 117.38 108.66 1mg3 n GLN 3 Ca 0.09 -0.88 -0.42 0.00 -1.94 0.00 0.00 57.00 53.85 1mg3 n GLN 3 Cb 0.14 -2.26 -0.09 0.00 0.11 0.00 0.00 30.24 28.14 1mg3 n GLN 3 CO 0.00 0.00 0.00 -0.06 -1.44 0.00 0.00 177.06 175.56 1mg3 s PHE 4 N 5.14 3.34 0.12 1.08 0.08 -1.26 -4.98 117.98 121.50 1mg3 s PHE 4 Ca 0.26 -1.49 0.04 0.00 0.12 0.00 0.00 56.93 55.87 1mg3 s PHE 4 Cb 0.06 -3.24 -0.04 0.00 -0.57 0.00 0.00 43.02 39.23 1mg3 s PHE 4 CO 0.08 -0.90 -0.10 -0.06 -0.10 0.00 0.00 175.22 174.14 1mg3 s PHE 5 N 1.47 1.18 0.11 0.36 0.08 -1.26 -2.29 117.98 117.62 1mg3 s PHE 5 Ca 0.04 -0.70 -0.31 0.00 0.12 0.00 0.00 56.93 56.08 1mg3 s PHE 5 Cb -0.25 -0.62 -0.08 0.00 -0.57 0.00 0.00 43.02 41.50 1mg3 s PHE 5 CO 0.02 0.04 1.36 1.21 -0.10 0.00 0.00 175.22 177.75 1mg3 s ASN 6 N -2.80 6.87 0.12 1.36 3.84 0.13 -4.83 114.94 119.63 1mg3 s ASN 6 Ca 0.11 2.28 0.16 0.00 0.21 0.00 0.00 52.86 55.62 1mg3 s ASN 6 Cb -0.00 -2.59 0.70 0.00 -0.55 0.00 0.00 41.25 38.81 1mg3 s ASN 6 CO 0.00 -0.62 1.49 2.30 -2.79 0.00 0.00 177.10 177.48 1mg3 n ILE 7 N 3.92 1.11 -0.11 -5.21 -5.35 -1.26 -1.08 119.36 111.37 1mg3 n ILE 7 Ca 0.11 0.34 -0.24 0.00 -0.27 0.00 0.00 62.75 62.69 1mg3 n ILE 7 Cb 0.43 -1.21 -0.11 0.00 -1.74 0.00 0.00 39.64 37.01 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 -1.81 1.56 -0.02 7.28 2.08 -1.26 -4.74 119.36 122.45 1mg3 n ILE 8 Ca 0.02 -0.40 0.01 0.00 0.56 0.00 0.00 62.75 62.94 1mg3 n ILE 8 Cb 0.15 -1.78 0.01 0.00 -0.75 0.00 0.00 39.64 37.27 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 -3.92 2.08 0.00 4.38 3.85 -1.22 -5.00 116.55 116.71 1mg3 n ASP 9 Ca -0.44 -1.99 0.00 0.00 -0.71 0.00 0.00 54.79 51.65 1mg3 n ASP 9 Cb 0.89 -0.02 0.00 0.00 -1.35 0.00 0.00 41.12 40.64 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 -0.39 0.54 3.74 6.12 0.00 -0.24 -4.97 105.19 109.99 1mg3 n GLY 10 Ca 0.01 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.70 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 -2.48 4.37 0.33 1.61 1.04 -1.26 -4.51 113.70 112.80 1mg3 s SER 11 Ca 0.00 2.15 -0.27 0.00 0.48 0.00 0.00 55.95 58.31 1mg3 s SER 11 Cb 0.00 -2.56 -0.09 0.00 0.10 0.00 0.00 66.02 63.46 1mg3 s SER 11 CO 0.00 -2.13 1.02 -2.16 0.98 0.00 0.00 173.24 170.95 1mg3 s PRO 12 N -4.20 4.47 0.10 4.02 0.04 -1.26 0.21 135.00 138.38 1mg3 s PRO 12 Ca 0.69 1.53 -0.31 0.00 0.04 0.00 0.00 61.00 62.96 1mg3 s PRO 12 Cb -0.24 -2.86 -0.07 0.00 0.04 0.00 0.00 34.50 31.38 1mg3 s PRO 12 CO 0.47 0.13 1.31 -0.51 0.04 0.00 0.00 177.00 178.44 1mg3 s LEU 13 N -2.02 4.37 -0.67 -3.56 1.43 -0.97 -4.78 118.68 112.49 1mg3 s LEU 13 Ca 0.51 2.21 -0.20 0.00 -1.03 0.00 0.00 54.13 55.62 1mg3 s LEU 13 Cb -0.24 -3.58 0.10 0.00 0.03 0.00 0.00 46.19 42.50 1mg3 s LEU 13 CO 0.30 -0.57 0.83 0.21 0.23 0.00 0.00 176.35 177.35 1mg3 s ASN 14 N 1.04 6.27 0.00 2.29 2.47 -1.26 -4.87 114.94 120.88 1mg3 s ASN 14 Ca 0.62 -1.46 0.05 0.00 0.42 0.00 0.00 52.86 52.49 1mg3 s ASN 14 Cb -0.34 -2.34 0.30 0.00 -1.45 0.00 0.00 41.25 37.42 1mg3 s ASN 14 CO 0.30 -1.17 0.82 0.49 -3.72 0.00 0.00 177.10 173.83 1mg3 n PHE 15 N 6.61 0.00 1.09 0.43 3.01 -1.26 -1.70 117.46 125.64 1mg3 n PHE 15 Ca -0.03 0.00 0.14 0.00 1.01 0.00 0.00 57.45 58.57 1mg3 n PHE 15 Cb 0.44 0.00 0.55 0.00 -0.01 0.00 0.00 39.48 40.46 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 -0.64 0.17 0.00 4.37 10.43 -1.26 -3.19 116.55 126.44 1mg3 n ASP 16 Ca 0.04 0.14 -0.10 0.00 2.57 0.00 0.00 54.79 57.43 1mg3 n ASP 16 Cb 0.02 -0.26 -0.14 0.00 1.84 0.00 0.00 41.12 42.58 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 0.07 0.07 -2.26 -2.24 3.32 -1.75 -3.47 116.42 110.15 1mg3 h ASP 17 Ca 0.00 -0.13 -0.62 0.00 0.02 0.00 0.00 57.03 56.30 1mg3 h ASP 17 Cb 0.46 -0.02 0.11 0.00 0.22 0.00 0.00 39.33 40.09 1mg3 h ASP 17 CO 0.00 1.11 0.09 0.00 -1.72 0.00 0.00 179.24 178.73 1mg3 n ALA 18 N -2.57 -0.54 -0.76 3.45 0.00 -1.19 -4.82 120.51 114.08 1mg3 n ALA 18 Ca -0.15 0.41 -0.31 0.00 0.00 0.00 0.00 53.44 53.38 1mg3 n ALA 18 Cb 1.03 -1.98 0.16 0.00 0.00 0.00 0.00 19.45 18.66 1mg3 n ALA 18 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.50 175.86 1mg3 s MET 19 N -1.33 1.12 0.07 0.00 -1.94 -1.26 -4.94 119.30 111.02 1mg3 s MET 19 Ca 0.61 1.58 -0.15 0.00 -1.71 0.00 0.00 55.69 56.02 1mg3 s MET 19 Cb -0.74 -1.74 -0.20 0.00 2.01 0.00 0.00 34.83 34.16 1mg3 s MET 19 CO 0.58 -2.56 1.22 0.93 -0.01 0.00 0.00 175.02 175.18 1mg3 h GLU 20 N -1.72 0.66 -7.32 2.03 3.07 -1.98 -3.42 114.58 105.90 1mg3 h GLU 20 Ca -0.44 -0.61 -0.51 0.00 -0.50 0.00 0.00 59.36 57.31 1mg3 h GLU 20 Cb 1.27 0.15 0.09 0.00 -0.84 0.00 0.00 28.75 29.42 1mg3 h GLU 20 CO 0.42 1.21 0.37 -1.83 -1.40 0.00 0.00 179.01 177.79 1mg3 s GLU 21 N -3.52 2.96 -1.27 2.33 1.03 -1.26 -3.36 118.70 115.60 1mg3 s GLU 21 Ca -0.11 1.00 0.00 0.00 0.03 0.00 0.00 54.97 55.89 1mg3 s GLU 21 Cb 0.07 -1.99 0.00 0.00 -0.80 0.00 0.00 34.13 31.40 1mg3 s GLU 21 CO 0.88 -1.08 0.00 0.41 -1.33 0.00 0.00 175.26 174.14 1mg3 n GLY 22 N -1.83 1.14 0.11 -3.83 0.00 -1.26 -4.47 105.19 95.05 1mg3 n GLY 22 Ca 0.08 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.22 1mg3 n GLY 22 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 1mg3 h ARG 23 N 0.00 0.00 -1.89 1.61 2.43 -1.80 -2.34 114.38 112.39 1mg3 h ARG 23 Ca -0.25 0.00 -0.47 0.00 -0.81 0.00 0.00 59.98 58.45 1mg3 h ARG 23 Cb 0.92 0.00 -0.39 0.00 -0.42 0.00 0.00 29.97 30.09 1mg3 h ARG 23 CO 0.36 0.00 -1.15 -0.25 -1.51 0.00 0.00 179.97 177.42 1mg3 n ASP 24 N -2.43 0.60 -4.98 -3.80 9.92 -1.26 -4.82 116.55 109.78 1mg3 n ASP 24 Ca 0.03 -3.02 -0.20 0.00 -0.53 0.00 0.00 54.79 51.07 1mg3 n ASP 24 Cb 0.48 -0.48 0.02 0.00 -0.64 0.00 0.00 41.12 40.50 1mg3 n ASP 24 CO 0.00 0.00 0.00 0.42 0.13 0.00 0.00 177.20 177.75 1mg3 s THR 25 N -2.18 3.06 0.41 -3.53 -4.23 -1.26 -4.90 115.64 103.01 1mg3 s THR 25 Ca 0.39 -0.73 0.07 0.00 -1.18 0.00 0.00 61.69 60.24 1mg3 s THR 25 Cb 0.33 -3.11 0.27 0.00 1.34 0.00 0.00 72.50 71.33 1mg3 s THR 25 CO -0.08 -0.07 2.05 -0.33 -0.54 0.00 0.00 174.62 175.65 1mg3 h GLU 26 N 0.30 0.53 0.33 3.99 4.39 -1.99 -0.48 114.58 121.66 1mg3 h GLU 26 Ca -0.43 -0.03 -0.02 0.00 0.34 0.00 0.00 59.36 59.23 1mg3 h GLU 26 Cb 1.28 -0.12 0.00 0.00 -0.10 0.00 0.00 28.75 29.82 1mg3 h GLU 26 CO 0.51 0.35 -0.16 0.00 -1.16 0.00 0.00 179.01 178.56 1mg3 h ALA 27 N 1.74 -0.45 -0.79 3.43 0.00 -1.98 0.52 119.26 121.73 1mg3 h ALA 27 Ca 0.16 -0.18 0.06 0.00 0.00 0.00 0.00 54.91 54.96 1mg3 h ALA 27 Cb -0.02 0.17 -0.06 0.00 0.00 0.00 0.00 17.79 17.89 1mg3 h ALA 27 CO -0.04 -0.60 0.47 0.28 0.00 0.00 0.00 179.25 179.37 1mg3 h VAL 28 N -0.76 1.01 -0.46 0.00 2.07 -1.84 0.14 116.25 116.41 1mg3 h VAL 28 Ca -0.05 -0.29 -0.05 0.00 0.82 0.00 0.00 66.70 67.13 1mg3 h VAL 28 Cb 0.51 0.07 -0.02 0.00 -1.52 0.00 0.00 31.29 30.33 1mg3 h VAL 28 CO 0.08 0.16 0.08 0.11 0.02 0.00 0.00 177.57 178.01 1mg3 h LYS 29 N 0.86 0.76 -0.12 1.57 1.57 -1.05 0.19 116.57 120.35 1mg3 h LYS 29 Ca 0.35 -0.20 -0.10 0.00 -1.87 0.00 0.00 60.65 58.83 1mg3 h LYS 29 Cb 0.19 -0.09 -0.01 0.00 0.08 0.00 0.00 32.23 32.40 1mg3 h LYS 29 CO -0.18 0.77 -0.37 1.25 -0.57 0.00 0.00 179.45 180.35 1mg3 h HIS 30 N 0.63 0.28 0.18 -1.35 2.76 -0.19 -2.63 115.15 114.83 1mg3 h HIS 30 Ca 0.14 -0.07 -0.01 0.00 -2.20 0.00 0.00 60.37 58.23 1mg3 h HIS 30 Cb 0.38 -0.07 0.00 0.00 1.55 0.00 0.00 27.41 29.27 1mg3 h HIS 30 CO 0.03 0.59 -0.08 0.35 -1.30 0.00 0.00 177.93 177.51 1mg3 h PHE 31 N 0.21 -0.22 0.00 5.26 3.57 -0.48 -0.25 116.94 125.03 1mg3 h PHE 31 Ca 0.02 -0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.52 1mg3 h PHE 31 Cb 0.76 0.07 0.00 0.00 2.79 0.00 0.00 35.95 39.57 1mg3 h PHE 31 CO 0.01 0.21 0.24 -0.07 -2.23 0.00 0.00 178.31 176.47 1mg3 h LEU 32 N -0.81 0.00 0.00 0.59 3.38 -0.93 1.07 115.31 118.61 1mg3 h LEU 32 Ca -0.02 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.95 1mg3 h LEU 32 Cb 0.52 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.27 1mg3 h LEU 32 CO 0.04 0.00 -0.79 1.21 0.09 0.00 0.00 178.44 178.99 1mg3 n GLU 33 N -2.84 2.39 0.00 1.13 2.13 -0.99 -4.40 120.64 118.05 1mg3 n GLU 33 Ca -0.02 -0.02 0.00 0.00 0.66 0.00 0.00 57.16 57.77 1mg3 n GLU 33 Cb 0.29 -1.13 0.00 0.00 0.27 0.00 0.00 31.44 30.87 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 -1.43 0.00 -0.64 6.31 -2.24 -0.11 -4.70 114.28 111.47 1mg3 n THR 34 Ca 0.01 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.79 1mg3 n THR 34 Cb 0.22 -0.21 0.00 0.00 -2.10 0.00 0.00 70.33 68.25 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 1.57 0.74 3.78 3.38 0.00 0.36 -4.47 105.19 110.55 1mg3 n GLY 35 Ca 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.66 1mg3 n GLY 35 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1mg3 s GLU 36 N -0.36 3.82 -0.50 1.61 2.02 -1.26 -4.23 118.70 119.80 1mg3 s GLU 36 Ca 0.00 -0.20 -0.18 0.00 0.02 0.00 0.00 54.97 54.61 1mg3 s GLU 36 Cb 0.00 -3.29 0.07 0.00 0.10 0.00 0.00 34.13 31.01 1mg3 s GLU 36 CO 0.00 0.51 0.56 1.21 0.02 0.00 0.00 175.26 177.56 1mg3 s ASN 37 N -0.26 6.20 0.00 -0.19 3.84 -1.26 -3.88 114.94 119.38 1mg3 s ASN 37 Ca 0.11 -1.12 0.14 0.00 0.21 0.00 0.00 52.86 52.20 1mg3 s ASN 37 Cb -0.12 -2.26 0.66 0.00 -0.55 0.00 0.00 41.25 38.99 1mg3 s ASN 37 CO 0.01 -0.84 1.39 1.33 -2.79 0.00 0.00 177.10 176.20 1mg3 n VAL 38 N 5.47 0.77 0.80 -5.21 0.24 -1.26 -2.35 118.33 116.80 1mg3 n VAL 38 Ca -0.09 0.19 0.13 0.00 -2.04 0.00 0.00 64.34 62.54 1mg3 n VAL 38 Cb 0.44 -0.96 0.44 0.00 -1.47 0.00 0.00 33.84 32.29 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 -1.36 0.42 -1.66 6.34 4.01 -1.26 -4.70 117.16 118.95 1mg3 n TYR 39 Ca 0.05 0.12 -0.47 0.00 -0.16 0.00 0.00 57.90 57.44 1mg3 n TYR 39 Cb 0.13 -0.65 -0.04 0.00 -0.31 0.00 0.00 39.34 38.46 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 -1.86 3.48 -1.71 7.72 3.02 -0.99 -0.73 115.26 124.19 1mg3 n ASN 40 Ca 0.06 0.88 -0.15 0.00 -0.03 0.00 0.00 54.58 55.33 1mg3 n ASN 40 Cb 0.39 -1.40 -0.01 0.00 -0.61 0.00 0.00 39.78 38.14 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 7.03 -1.22 -2.97 3.52 -0.58 -1.26 -4.95 120.64 120.21 1mg3 n GLU 41 Ca 0.24 0.78 -0.44 0.00 -0.42 0.00 0.00 57.16 57.31 1mg3 n GLU 41 Cb 0.32 -5.12 -0.03 0.00 -0.57 0.00 0.00 31.44 26.04 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 -2.35 6.48 0.37 1.62 3.68 0.10 -4.93 116.67 121.63 1mg3 s ASP 42 Ca 0.00 -1.79 0.20 0.00 2.13 0.00 0.00 52.55 53.09 1mg3 s ASP 42 Cb 0.00 -2.37 1.32 0.00 -1.45 0.00 0.00 42.92 40.42 1mg3 s ASP 42 CO 0.00 -1.11 1.58 1.55 0.13 0.00 0.00 175.17 177.32 1mg3 h PRO 43 N 8.95 0.01 -0.00 4.34 0.13 -1.92 0.40 132.00 143.90 1mg3 h PRO 43 Ca -0.01 -0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.12 1mg3 h PRO 43 Cb 1.04 -0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.17 1mg3 h PRO 43 CO 1.09 0.00 -0.02 -0.85 -0.23 0.00 0.00 178.00 177.99 1mg3 n GLU 44 N -5.26 0.98 -0.05 0.86 0.28 -1.26 -3.84 120.64 112.35 1mg3 n GLU 44 Ca 0.37 -0.22 -0.06 0.00 -0.16 0.00 0.00 57.16 57.10 1mg3 n GLU 44 Cb 1.26 -1.50 -0.05 0.00 1.43 0.00 0.00 31.44 32.59 1mg3 n GLU 44 CO 0.00 0.00 0.00 1.51 -0.16 0.00 0.00 177.13 178.48 1mg3 n ILE 45 N -0.82 0.56 -0.20 3.84 0.13 0.13 -4.73 119.36 118.27 1mg3 n ILE 45 Ca 0.20 -0.27 -0.04 0.00 -1.10 0.00 0.00 62.75 61.54 1mg3 n ILE 45 Cb 0.21 -0.83 0.02 0.00 -0.84 0.00 0.00 39.64 38.20 1mg3 n ILE 45 CO 0.00 0.00 0.00 -0.07 2.80 0.00 0.00 176.55 179.28 1mg3 h LEU 46 N 0.00 -1.00 -0.95 9.51 3.38 -1.39 -1.53 115.31 123.34 1mg3 h LEU 46 Ca -0.22 0.21 0.27 0.00 0.09 0.00 0.00 57.88 58.24 1mg3 h LEU 46 Cb 1.41 0.52 -0.18 0.00 0.09 0.00 0.00 40.66 42.50 1mg3 h LEU 46 CO -0.01 -0.28 0.06 -2.65 0.09 0.00 0.00 178.44 175.64 1mg3 n PRO 47 N -5.44 -0.07 0.10 1.13 -0.02 -1.26 0.67 135.00 130.10 1mg3 n PRO 47 Ca 0.05 1.41 -0.23 0.00 -2.02 0.00 0.00 63.50 62.72 1mg3 n PRO 47 Cb 0.35 -2.27 -0.13 0.00 -0.02 0.00 0.00 33.50 31.42 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 0.61 -0.73 -0.52 4.81 -1.65 -3.25 114.58 113.84 1mg3 h GLU 48 Ca 0.60 -0.84 0.08 0.00 -0.13 0.00 0.00 59.36 59.07 1mg3 h GLU 48 Cb 1.27 0.28 -0.07 0.00 0.63 0.00 0.00 28.75 30.87 1mg3 h GLU 48 CO -0.88 1.39 0.39 0.00 -0.73 0.00 0.00 179.01 179.18 1mg3 h ALA 49 N 0.26 1.01 -0.99 2.92 0.00 0.12 0.32 119.26 122.91 1mg3 h ALA 49 Ca -0.20 0.04 0.10 0.00 0.00 0.00 0.00 54.91 54.85 1mg3 h ALA 49 Cb 1.93 -0.09 -0.08 0.00 0.00 0.00 0.00 17.79 19.55 1mg3 h ALA 49 CO 0.24 0.02 0.62 1.49 0.00 0.00 0.00 179.25 181.62 1mg3 h GLU 50 N 0.68 1.00 -0.11 0.00 4.81 -0.47 0.12 114.58 120.62 1mg3 h GLU 50 Ca 0.35 -0.06 -0.03 0.00 -0.13 0.00 0.00 59.36 59.48 1mg3 h GLU 50 Cb 0.31 -0.23 -0.00 0.00 0.63 0.00 0.00 28.75 29.46 1mg3 h GLU 50 CO -0.24 0.66 -0.07 0.93 -0.73 0.00 0.00 179.01 179.57 1mg3 h GLU 51 N 1.03 0.24 -0.10 1.92 5.08 -1.13 -2.28 114.58 119.35 1mg3 h GLU 51 Ca 0.47 -0.11 0.04 0.00 -1.00 0.00 0.00 59.36 58.75 1mg3 h GLU 51 Cb 0.37 -0.00 -0.06 0.00 0.50 0.00 0.00 28.75 29.56 1mg3 h GLU 51 CO -0.23 0.60 -0.46 1.25 -1.00 0.00 0.00 179.01 179.17 1mg3 h LEU 52 N -0.12 -1.42 -0.89 1.33 5.85 -0.29 -1.14 115.31 118.62 1mg3 h LEU 52 Ca 0.02 0.18 0.11 0.00 0.84 0.00 0.00 57.88 59.03 1mg3 h LEU 52 Cb 0.54 0.57 -0.08 0.00 0.37 0.00 0.00 40.66 42.06 1mg3 h LEU 52 CO 0.02 -0.45 0.52 0.22 -0.34 0.00 0.00 178.44 178.41 1mg3 h TYR 53 N -0.54 0.94 0.57 1.25 3.20 -1.02 -1.15 116.97 120.23 1mg3 h TYR 53 Ca 0.06 0.03 -0.02 0.00 3.14 0.00 0.00 58.73 61.94 1mg3 h TYR 53 Cb 0.65 -0.29 -0.01 0.00 1.54 0.00 0.00 36.73 38.63 1mg3 h TYR 53 CO -0.50 0.37 -0.36 0.00 -1.64 0.00 0.00 178.16 176.03 1mg3 h ALA 54 N 1.49 -0.90 0.00 1.82 0.00 -0.63 0.85 119.26 121.89 1mg3 h ALA 54 Ca 0.44 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 55.17 1mg3 h ALA 54 Cb 0.43 0.45 0.00 0.00 0.00 0.00 0.00 17.79 18.67 1mg3 h ALA 54 CO -0.26 -1.02 0.00 0.41 0.00 0.00 0.00 179.25 178.37 1mg3 n GLY 55 N -1.50 -1.20 0.01 0.00 0.00 -0.69 -3.25 105.19 98.56 1mg3 n GLY 55 Ca -0.12 -0.12 -0.00 0.00 0.00 0.00 0.00 46.02 45.78 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 -1.33 2.49 0.01 1.61 2.00 -0.45 -4.94 117.12 116.50 1mg3 n MET 56 Ca 0.11 -0.01 0.00 0.00 0.00 0.00 0.00 57.70 57.80 1mg3 n MET 56 Cb 0.23 -1.07 0.00 0.00 0.00 0.00 0.00 33.22 32.38 1mg3 n MET 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 1mg3 n SER 58 N -2.96 -0.09 -0.28 0.00 2.88 0.33 -0.10 113.62 113.38 1mg3 n SER 58 Ca 0.00 0.52 0.14 0.00 -1.33 0.00 0.00 58.87 58.20 1mg3 n SER 58 Cb 0.37 -0.16 0.40 0.00 -0.75 0.00 0.00 64.21 64.06 1mg3 n SER 58 CO 0.00 0.00 0.00 1.23 -1.23 0.00 0.00 175.04 175.04 1mg3 h GLY 59 N 0.00 1.26 0.00 0.46 0.00 -1.85 0.72 103.07 103.65 1mg3 h GLY 59 Ca 0.15 -0.29 -0.31 0.00 0.00 0.00 0.00 47.33 46.89 1mg3 h GLY 59 CO -0.31 0.04 -2.17 0.00 0.00 0.00 0.00 176.54 174.10 1mg3 n HIS 61 N -3.03 0.00 0.00 0.00 -0.00 -0.82 -0.04 115.22 111.33 1mg3 n HIS 61 Ca -0.35 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.37 1mg3 n HIS 61 Cb 0.91 -0.13 0.00 0.00 -0.00 0.00 0.00 29.99 30.77 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 1.44 2.49 0.26 -1.41 0.00 0.24 -0.37 105.19 107.84 1mg3 n GLY 62 Ca 0.08 -1.87 0.06 0.00 0.00 0.00 0.00 46.02 44.29 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 0.11 0.00 1.61 -0.00 -1.92 -2.77 115.15 112.18 1mg3 h HIS 63 Ca 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 60.37 60.36 1mg3 h HIS 63 Cb 0.00 -0.04 -0.02 0.00 -0.00 0.00 0.00 27.41 27.36 1mg3 h HIS 63 CO 0.00 0.12 -0.22 0.66 -0.00 0.00 0.00 177.93 178.48 1mg3 n TYR 64 N -4.47 0.00 -2.07 5.26 4.01 -1.26 -4.96 117.16 113.67 1mg3 n TYR 64 Ca -0.02 -0.80 -0.17 0.00 -0.16 0.00 0.00 57.90 56.75 1mg3 n TYR 64 Cb 0.12 -0.14 -0.03 0.00 -0.31 0.00 0.00 39.34 38.99 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 -0.98 -0.43 0.54 -0.72 0.00 -1.04 -4.74 120.51 113.14 1mg3 n ALA 65 Ca 0.12 0.18 0.13 0.00 0.00 0.00 0.00 53.44 53.87 1mg3 n ALA 65 Cb 0.68 -1.87 0.42 0.00 0.00 0.00 0.00 19.45 18.68 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 0.00 0.00 0.00 0.00 9.09 -1.81 0.11 114.58 121.97 1mg3 h GLU 66 Ca -0.39 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.02 1mg3 h GLU 66 Cb 1.25 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 28.35 1mg3 h GLU 66 CO 0.50 0.00 0.00 0.41 0.05 0.00 0.00 179.01 179.97 1mg3 n GLY 67 N 0.94 2.97 0.00 1.06 0.00 0.50 -4.15 105.19 106.51 1mg3 n GLY 67 Ca 0.05 -1.70 0.00 0.00 0.00 0.00 0.00 46.02 44.36 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 0.24 0.00 0.07 1.61 0.00 -1.19 -4.46 118.16 114.43 1mg3 n LYS 68 Ca 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 58.31 58.22 1mg3 n LYS 68 Cb 0.00 0.00 0.03 0.00 0.00 0.00 0.00 35.03 35.06 1mg3 n LYS 68 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.40 178.22 1mg3 h ILE 69 N 0.00 1.41 -1.74 3.15 1.08 -0.74 -3.45 117.51 117.23 1mg3 h ILE 69 Ca 0.00 -2.25 -0.53 0.00 -0.39 0.00 0.00 64.86 61.69 1mg3 h ILE 69 Cb 0.00 2.20 -0.06 0.00 -3.07 0.00 0.00 36.82 35.89 1mg3 h ILE 69 CO 0.00 0.67 -0.48 -0.83 -0.69 0.00 0.00 178.15 176.81 1mg3 s GLY 70 N -4.37 2.04 1.04 5.37 0.00 0.44 -5.02 107.32 106.83 1mg3 s GLY 70 Ca -0.05 -1.87 -0.11 0.00 0.00 0.00 0.00 44.72 42.68 1mg3 s GLY 70 CO 0.83 -1.75 1.09 2.56 0.00 0.00 0.00 173.10 175.82 1mg3 s PRO 71 N -3.94 0.02 0.49 2.90 0.04 -1.26 -4.50 135.00 128.75 1mg3 s PRO 71 Ca 0.41 1.20 -0.20 0.00 0.04 0.00 0.00 61.00 62.45 1mg3 s PRO 71 Cb -0.02 -1.64 -0.08 0.00 0.04 0.00 0.00 34.50 32.80 1mg3 s PRO 71 CO 0.24 -3.20 1.02 0.20 0.04 0.00 0.00 177.00 175.31 1mg3 s GLY 72 N -2.59 2.41 0.00 0.56 0.00 -1.26 -4.32 107.32 102.12 1mg3 s GLY 72 Ca 0.68 0.52 0.00 0.00 0.00 0.00 0.00 44.72 45.91 1mg3 s GLY 72 CO 0.61 0.83 0.83 1.04 0.00 0.00 0.00 173.10 176.41 1mg3 n LEU 73 N -1.09 1.35 -1.10 0.66 4.32 0.35 -4.78 117.00 116.71 1mg3 n LEU 73 Ca 0.09 -1.35 0.11 0.00 -0.02 0.00 0.00 56.01 54.84 1mg3 n LEU 73 Cb 0.53 0.00 0.23 0.00 -1.62 0.00 0.00 43.42 42.55 1mg3 n LEU 73 CO 0.41 0.34 0.69 -0.46 -1.22 0.00 0.00 177.39 177.15 1mg3 n ASN 74 N -0.33 3.44 -4.34 -1.43 6.94 -1.02 -4.82 115.26 113.70 1mg3 n ASN 74 Ca 0.00 -1.96 -0.30 0.00 -0.02 0.00 0.00 54.58 52.30 1mg3 n ASN 74 Cb 0.32 -0.30 -0.07 0.00 -2.36 0.00 0.00 39.78 37.37 1mg3 n ASN 74 CO 0.00 0.00 0.00 -0.90 -1.03 0.00 0.00 177.26 175.33 1mg3 n ASP 75 N 1.35 2.23 0.00 0.53 3.85 -1.26 -1.76 116.55 121.49 1mg3 n ASP 75 Ca 0.19 -3.29 0.09 0.00 -0.71 0.00 0.00 54.79 51.06 1mg3 n ASP 75 Cb 0.57 0.76 0.41 0.00 -1.35 0.00 0.00 41.12 41.51 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 -1.13 1.87 -2.34 2.12 0.00 -1.26 -4.78 120.51 114.98 1mg3 n ALA 76 Ca -0.19 -0.07 -0.39 0.00 0.00 0.00 0.00 53.44 52.79 1mg3 n ALA 76 Cb 0.65 -1.29 -0.06 0.00 0.00 0.00 0.00 19.45 18.76 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 -2.83 3.77 -0.03 0.00 5.04 -1.26 -5.04 117.35 117.01 1mg3 s TYR 77 Ca 0.12 1.22 0.00 0.00 -2.44 0.00 0.00 57.07 55.97 1mg3 s TYR 77 Cb 0.12 -2.48 0.03 0.00 0.35 0.00 0.00 41.96 39.97 1mg3 s TYR 77 CO 0.30 0.55 0.00 -1.58 -1.34 0.00 0.00 175.55 173.49 1mg3 s TRP 78 N -0.94 0.32 0.18 4.97 0.52 -1.26 -4.95 118.94 117.79 1mg3 s TRP 78 Ca 0.28 -0.00 -0.13 0.00 0.02 0.00 0.00 56.10 56.27 1mg3 s TRP 78 Cb -0.19 -0.43 0.12 0.00 -1.15 0.00 0.00 33.47 31.82 1mg3 s TRP 78 CO 0.18 -0.14 1.81 1.15 0.02 0.00 0.00 176.95 179.97 1mg3 h THR 79 N 6.25 1.04 -3.49 2.01 2.02 -1.97 -3.25 112.91 115.52 1mg3 h THR 79 Ca -0.40 -0.21 -0.72 0.00 0.77 0.00 0.00 66.41 65.84 1mg3 h THR 79 Cb 1.13 0.36 -0.32 0.00 -1.74 0.00 0.00 68.15 67.59 1mg3 h THR 79 CO 0.45 0.11 -0.34 -0.31 0.37 0.00 0.00 175.52 175.81 1mg3 s TYR 80 N -6.14 3.49 0.09 3.16 2.02 -1.26 -5.00 117.35 113.72 1mg3 s TYR 80 Ca -0.13 -2.28 -0.13 0.00 -0.37 0.00 0.00 57.07 54.17 1mg3 s TYR 80 Cb 0.13 -3.40 0.02 0.00 -0.40 0.00 0.00 41.96 38.32 1mg3 s TYR 80 CO 0.74 -0.94 0.77 -2.30 -1.57 0.00 0.00 175.55 172.25 1mg3 n PRO 81 N 4.23 -0.18 0.32 -1.71 -0.02 -1.23 -1.07 135.00 135.34 1mg3 n PRO 81 Ca 0.02 0.75 0.12 0.00 -2.02 0.00 0.00 63.50 62.37 1mg3 n PRO 81 Cb 0.41 -1.11 0.63 0.00 -0.02 0.00 0.00 33.50 33.40 1mg3 n PRO 81 CO 0.00 0.00 0.00 0.78 1.98 0.00 0.00 175.50 178.26 1mg3 h GLY 82 N 0.00 0.00 -0.35 -1.23 0.00 -1.94 -2.16 103.07 97.39 1mg3 h GLY 82 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.44 1mg3 h GLY 82 CO -0.48 0.00 0.00 0.70 0.00 0.00 0.00 176.54 176.76 1mg3 n ASN 83 N -2.84 0.09 -0.80 0.19 3.02 -0.23 -0.33 115.26 114.36 1mg3 n ASN 83 Ca -0.01 -0.52 0.12 0.00 -0.03 0.00 0.00 54.58 54.14 1mg3 n ASN 83 Cb 0.55 -0.05 0.30 0.00 -0.61 0.00 0.00 39.78 39.97 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 -0.20 2.06 -4.19 3.52 0.28 -0.81 -4.59 120.64 116.72 1mg3 n GLU 84 Ca 0.00 -1.58 -0.17 0.00 -0.16 0.00 0.00 57.16 55.24 1mg3 n GLU 84 Cb 0.02 -1.46 -0.12 0.00 1.43 0.00 0.00 31.44 31.31 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 -1.79 0.94 0.39 3.84 -4.23 0.55 -4.29 115.64 111.04 1mg3 s THR 85 Ca 0.34 -1.12 0.30 0.00 -1.18 0.00 0.00 61.69 60.03 1mg3 s THR 85 Cb 0.20 -0.91 0.32 0.00 1.34 0.00 0.00 72.50 73.45 1mg3 s THR 85 CO 0.30 -0.19 2.08 0.44 -0.54 0.00 0.00 174.62 176.71 1mg3 h ASP 86 N 4.58 0.00 -0.23 3.99 3.32 -1.83 0.76 116.42 127.00 1mg3 h ASP 86 Ca -0.38 0.00 -0.14 0.00 0.02 0.00 0.00 57.03 56.53 1mg3 h ASP 86 Cb 1.19 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.74 1mg3 h ASP 86 CO 0.42 0.10 -0.39 0.58 -1.72 0.00 0.00 179.24 178.22 1mg3 h VAL 87 N 0.00 1.31 -0.06 -1.35 2.07 -1.88 -0.18 116.25 116.16 1mg3 h VAL 87 Ca -0.00 -1.60 -0.04 0.00 0.82 0.00 0.00 66.70 65.88 1mg3 h VAL 87 Cb 0.34 1.76 0.00 0.00 -1.52 0.00 0.00 31.29 31.87 1mg3 h VAL 87 CO 0.01 0.50 -0.11 1.23 0.02 0.00 0.00 177.57 179.23 1mg3 h GLY 88 N 0.39 0.20 0.43 2.17 0.00 -1.52 -2.00 103.07 102.74 1mg3 h GLY 88 Ca 0.02 -0.24 0.10 0.00 0.00 0.00 0.00 47.33 47.21 1mg3 h GLY 88 CO 0.09 0.21 0.37 -2.00 0.00 0.00 0.00 176.54 175.21 1mg3 h LEU 89 N -0.30 0.48 0.14 3.11 6.46 -0.91 -0.52 115.31 123.78 1mg3 h LEU 89 Ca 0.00 0.07 -0.01 0.00 -0.12 0.00 0.00 57.88 57.82 1mg3 h LEU 89 Cb 0.68 -0.01 0.00 0.00 -0.73 0.00 0.00 40.66 40.60 1mg3 h LEU 89 CO 0.03 0.26 -0.07 0.15 -0.62 0.00 0.00 178.44 178.19 1mg3 h PHE 90 N 0.61 -0.18 -0.91 1.25 3.57 -1.00 -2.58 116.94 117.71 1mg3 h PHE 90 Ca 0.37 -0.00 0.17 0.00 3.53 0.00 0.00 57.97 62.04 1mg3 h PHE 90 Cb 0.41 0.06 -0.10 0.00 2.79 0.00 0.00 35.95 39.11 1mg3 h PHE 90 CO -0.10 -0.09 0.50 0.77 -2.23 0.00 0.00 178.31 177.15 1mg3 h SER 91 N -0.22 0.60 -0.32 0.41 0.02 -0.43 -0.23 113.55 113.38 1mg3 h SER 91 Ca -0.02 0.10 -0.02 0.00 -0.84 0.00 0.00 61.79 61.01 1mg3 h SER 91 Cb 0.17 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.70 1mg3 h SER 91 CO 0.03 0.22 0.11 0.74 -1.14 0.00 0.00 176.83 176.79 1mg3 h THR 92 N 0.65 1.20 -0.60 -2.27 2.02 -0.90 -1.30 112.91 111.70 1mg3 h THR 92 Ca 0.52 -0.63 -0.04 0.00 0.77 0.00 0.00 66.41 67.02 1mg3 h THR 92 Cb 0.79 1.01 -0.03 0.00 -1.74 0.00 0.00 68.15 68.18 1mg3 h THR 92 CO -0.39 0.22 0.22 -0.07 0.37 0.00 0.00 175.52 175.87 1mg3 h LEU 93 N 0.37 0.85 -0.01 2.58 3.38 -0.84 1.30 115.31 122.94 1mg3 h LEU 93 Ca 0.11 -0.19 -0.06 0.00 0.09 0.00 0.00 57.88 57.83 1mg3 h LEU 93 Cb 0.23 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 40.76 1mg3 h LEU 93 CO -0.01 0.80 -0.21 0.22 0.09 0.00 0.00 178.44 179.34 1mg3 h TYR 94 N 0.84 0.24 0.00 1.13 3.20 -1.08 0.33 116.97 121.64 1mg3 h TYR 94 Ca 0.20 -0.12 0.00 0.00 3.14 0.00 0.00 58.73 61.95 1mg3 h TYR 94 Cb 0.24 -0.03 0.00 0.00 1.54 0.00 0.00 36.73 38.48 1mg3 h TYR 94 CO 0.01 0.88 -0.84 0.41 -1.64 0.00 0.00 178.16 176.98 1mg3 n GLY 95 N 0.92 -1.17 0.38 1.82 0.00 -0.49 -3.18 105.19 103.47 1mg3 n GLY 95 Ca -0.09 -0.44 0.05 0.00 0.00 0.00 0.00 46.02 45.54 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 1.45 -1.79 0.00 -0.02 0.00 0.45 -4.06 105.19 101.22 1mg3 n GLY 96 Ca 0.04 -1.42 0.00 0.00 0.00 0.00 0.00 46.02 44.64 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 -2.04 0.00 -3.99 4.61 0.00 0.34 -4.57 120.51 114.86 1mg3 n ALA 97 Ca -0.00 0.00 -0.14 0.00 0.00 0.00 0.00 53.44 53.29 1mg3 n ALA 97 Cb 0.17 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 19.61 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 -0.26 0.00 -2.24 -1.25 -4.83 114.28 105.71 1mg3 n THR 98 Ca 0.00 -1.06 0.00 0.00 -2.27 0.00 0.00 64.05 60.72 1mg3 n THR 98 Cb 0.00 -0.05 0.00 0.00 -2.10 0.00 0.00 70.33 68.18 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 2.06 2.71 0.00 3.38 0.00 -1.26 -0.77 105.19 111.31 1mg3 n GLY 99 Ca -0.05 -0.07 0.01 0.00 0.00 0.00 0.00 46.02 45.91 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 14.00 0.85 -3.42 1.61 6.02 -1.26 -4.47 117.38 130.71 1mg3 n GLN 100 Ca 0.00 0.00 -0.43 0.00 -0.01 0.00 0.00 57.00 56.56 1mg3 n GLN 100 Cb 0.00 -1.02 -0.02 0.00 1.02 0.00 0.00 30.24 30.21 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 3.76 0.67 -1.09 1.75 0.05 -5.05 119.30 117.40 1mg3 s MET 101 Ca 0.02 -3.00 0.01 0.00 -1.25 0.00 0.00 55.69 51.47 1mg3 s MET 101 Cb 0.01 -4.35 0.11 0.00 2.84 0.00 0.00 34.83 33.43 1mg3 s MET 101 CO 0.01 -1.25 0.93 0.20 -0.65 0.00 0.00 175.02 174.26 1mg3 s GLY 102 N 1.19 1.77 0.76 2.11 0.00 -1.26 -0.51 107.32 111.38 1mg3 s GLY 102 Ca 0.26 -1.75 -0.15 0.00 0.00 0.00 0.00 44.72 43.09 1mg3 s GLY 102 CO -0.09 -1.24 1.17 -1.55 0.00 0.00 0.00 173.10 171.39 1mg3 n PRO 103 N -2.66 0.43 0.00 2.90 -0.04 -1.26 -4.22 135.00 130.15 1mg3 n PRO 103 Ca 0.14 0.22 0.06 0.00 -0.04 0.00 0.00 63.50 63.88 1mg3 n PRO 103 Cb 0.61 -2.41 0.02 0.00 -0.04 0.00 0.00 33.50 31.67 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 -2.72 1.47 -0.13 0.54 2.81 0.12 -4.65 117.12 114.56 1mg3 n MET 104 Ca 0.14 -0.88 0.14 0.00 -1.81 0.00 0.00 57.70 55.29 1mg3 n MET 104 Cb 0.50 -1.17 0.51 0.00 -0.71 0.00 0.00 33.22 32.34 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 1.73 0.45 0.00 2.03 5.08 -1.78 0.58 115.95 124.05 1mg3 h TRP 105 Ca 0.00 0.01 0.00 0.00 1.08 0.00 0.00 58.89 59.98 1mg3 h TRP 105 Cb 0.44 -0.14 0.00 0.00 -3.00 0.00 0.00 29.16 26.46 1mg3 h TRP 105 CO 0.00 0.19 0.00 0.78 -1.28 0.00 0.00 178.44 178.13 1mg3 h GLY 106 N 0.40 0.00 0.00 11.11 0.00 -1.88 -3.32 103.07 109.38 1mg3 h GLY 106 Ca 0.33 0.00 -0.04 0.00 0.00 0.00 0.00 47.33 47.62 1mg3 h GLY 106 CO -0.10 0.00 -1.18 1.44 0.00 0.00 0.00 176.54 176.71 1mg3 n SER 107 N -2.38 4.35 -4.39 0.19 7.64 -0.33 -5.06 113.62 113.65 1mg3 n SER 107 Ca 0.02 0.00 -0.31 0.00 1.01 0.00 0.00 58.87 59.59 1mg3 n SER 107 Cb 0.24 0.60 -0.14 0.00 -1.01 0.00 0.00 64.21 63.90 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 -4.13 2.35 0.46 -3.43 1.43 0.05 -5.11 118.68 110.30 1mg3 s LEU 108 Ca -0.01 -0.49 -0.14 0.00 -1.03 0.00 0.00 54.13 52.46 1mg3 s LEU 108 Cb 0.01 -1.39 -0.07 0.00 0.03 0.00 0.00 46.19 44.77 1mg3 s LEU 108 CO 0.11 0.27 0.89 0.42 0.23 0.00 0.00 176.35 178.26 1mg3 s THR 109 N -0.82 4.65 0.52 5.49 -4.23 -1.26 -4.52 115.64 115.46 1mg3 s THR 109 Ca 0.13 0.94 0.34 0.00 -1.18 0.00 0.00 61.69 61.91 1mg3 s THR 109 Cb -0.10 -3.73 0.53 0.00 1.34 0.00 0.00 72.50 70.54 1mg3 s THR 109 CO 0.03 -0.62 1.79 -0.07 -0.54 0.00 0.00 174.62 175.21 1mg3 h LEU 110 N 1.06 0.08 0.17 4.79 4.07 -1.78 0.23 115.31 123.93 1mg3 h LEU 110 Ca -0.47 0.02 -0.29 0.00 0.08 0.00 0.00 57.88 57.22 1mg3 h LEU 110 Cb 1.19 0.01 0.03 0.00 1.08 0.00 0.00 40.66 42.96 1mg3 h LEU 110 CO 0.63 0.01 -1.24 -0.78 -1.08 0.00 0.00 178.44 175.97 1mg3 h ASP 111 N 0.07 0.81 -0.00 -0.43 3.58 -1.74 -3.02 116.42 115.68 1mg3 h ASP 111 Ca 0.59 -0.87 -0.06 0.00 0.42 0.00 0.00 57.03 57.11 1mg3 h ASP 111 Cb 2.19 -0.26 -0.01 0.00 1.72 0.00 0.00 39.33 42.97 1mg3 h ASP 111 CO -0.07 1.61 -0.15 -0.33 -2.88 0.00 0.00 179.24 177.42 1mg3 h GLU 112 N 0.13 0.30 -0.65 0.28 5.08 -0.95 -1.20 114.58 117.58 1mg3 h GLU 112 Ca -0.20 -0.08 -0.04 0.00 -1.00 0.00 0.00 59.36 58.04 1mg3 h GLU 112 Cb 1.94 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 31.13 1mg3 h GLU 112 CO 0.24 0.45 0.26 0.52 -1.00 0.00 0.00 179.01 179.48 1mg3 h MET 113 N 0.28 0.96 -0.42 2.33 2.86 -1.00 -0.44 114.93 119.50 1mg3 h MET 113 Ca 0.05 -0.17 -0.12 0.00 -2.06 0.00 0.00 59.70 57.40 1mg3 h MET 113 Cb 0.44 -0.16 -0.01 0.00 0.06 0.00 0.00 31.60 31.93 1mg3 h MET 113 CO 0.03 0.81 -0.22 -0.07 1.06 0.00 0.00 176.91 178.52 1mg3 h LEU 114 N 0.91 0.85 -0.16 1.22 3.38 -1.26 -2.01 115.31 118.24 1mg3 h LEU 114 Ca 0.22 -0.31 -0.04 0.00 0.09 0.00 0.00 57.88 57.83 1mg3 h LEU 114 Cb 0.20 -0.23 -0.00 0.00 0.09 0.00 0.00 40.66 40.71 1mg3 h LEU 114 CO -0.02 1.04 -0.08 0.03 0.09 0.00 0.00 178.44 179.50 1mg3 h ARG 115 N 0.72 0.33 -0.24 1.13 3.08 -0.97 -2.52 114.38 115.91 1mg3 h ARG 115 Ca 0.10 -0.14 -0.01 0.00 0.07 0.00 0.00 59.98 60.00 1mg3 h ARG 115 Cb 0.75 -0.01 -0.01 0.00 0.08 0.00 0.00 29.97 30.78 1mg3 h ARG 115 CO 0.06 0.65 0.13 1.15 -1.07 0.00 0.00 179.97 180.88 1mg3 h THR 116 N -0.00 1.08 -0.63 2.04 2.02 -1.07 -1.27 112.91 115.08 1mg3 h THR 116 Ca 0.03 -0.22 -0.06 0.00 0.77 0.00 0.00 66.41 66.94 1mg3 h THR 116 Cb 0.55 0.76 -0.03 0.00 -1.74 0.00 0.00 68.15 67.70 1mg3 h THR 116 CO 0.02 0.09 0.17 0.24 0.37 0.00 0.00 175.52 176.42 1mg3 h MET 117 N 0.33 0.99 -0.56 6.66 2.86 -1.19 -2.56 114.93 121.46 1mg3 h MET 117 Ca 0.09 -0.23 0.02 0.00 -2.06 0.00 0.00 59.70 57.52 1mg3 h MET 117 Cb 0.02 -0.14 -0.03 0.00 0.06 0.00 0.00 31.60 31.52 1mg3 h MET 117 CO -0.01 0.89 0.37 0.00 1.06 0.00 0.00 176.91 179.22 1mg3 h ALA 118 N 1.06 1.67 -0.42 6.32 0.00 -0.80 -0.76 119.26 126.33 1mg3 h ALA 118 Ca 0.20 -0.03 -0.11 0.00 0.00 0.00 0.00 54.91 54.97 1mg3 h ALA 118 Cb 0.33 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.91 1mg3 h ALA 118 CO -0.00 0.28 -0.19 2.35 0.00 0.00 0.00 179.25 181.69 1mg3 h TRP 119 N 0.70 0.93 0.11 0.00 2.91 -1.19 0.13 115.95 119.53 1mg3 h TRP 119 Ca 0.22 -0.20 -0.01 0.00 1.13 0.00 0.00 58.89 60.03 1mg3 h TRP 119 Cb 0.02 -0.22 0.00 0.00 -0.51 0.00 0.00 29.16 28.45 1mg3 h TRP 119 CO -0.00 0.94 -0.05 0.28 -1.03 0.00 0.00 178.44 178.58 1mg3 h VAL 120 N 0.72 0.97 -0.08 2.65 2.07 -0.91 0.99 116.25 122.66 1mg3 h VAL 120 Ca 0.11 -0.27 -0.01 0.00 0.82 0.00 0.00 66.70 67.35 1mg3 h VAL 120 Cb 0.70 1.14 -0.01 0.00 -1.52 0.00 0.00 31.29 31.61 1mg3 h VAL 120 CO 0.05 0.07 0.00 0.03 0.02 0.00 0.00 177.57 177.74 1mg3 h ARG 121 N -0.27 0.11 -0.37 1.57 2.47 -1.03 -1.63 114.38 115.24 1mg3 h ARG 121 Ca -0.01 -0.01 -0.12 0.00 -1.26 0.00 0.00 59.98 58.57 1mg3 h ARG 121 Cb 0.22 -0.02 -0.01 0.00 -1.65 0.00 0.00 29.97 28.51 1mg3 h ARG 121 CO 0.02 0.12 -0.25 1.25 0.56 0.00 0.00 179.97 181.68 1mg3 h HIS 122 N 0.11 0.96 0.00 3.04 2.76 -0.27 -2.65 115.15 119.09 1mg3 h HIS 122 Ca 0.03 -0.26 0.00 0.00 -2.20 0.00 0.00 60.37 57.94 1mg3 h HIS 122 Cb 0.07 -0.21 0.00 0.00 1.55 0.00 0.00 27.41 28.82 1mg3 h HIS 122 CO 0.00 1.03 0.00 1.28 -1.30 0.00 0.00 177.93 178.94 1mg3 n LEU 123 N -4.22 0.00 -4.75 0.26 4.77 0.28 -4.31 117.00 109.02 1mg3 n LEU 123 Ca -0.02 0.13 -0.42 0.00 -0.03 0.00 0.00 56.01 55.67 1mg3 n LEU 123 Cb 0.46 -0.13 -0.01 0.00 -2.33 0.00 0.00 43.42 41.41 1mg3 n LEU 123 CO 0.45 -0.07 1.18 0.00 -1.33 0.00 0.00 177.39 177.63 1mg3 n TYR 124 N -1.13 2.88 -0.03 -1.77 9.36 -1.00 -4.64 117.16 120.83 1mg3 n TYR 124 Ca 0.09 0.35 -0.04 0.00 3.32 0.00 0.00 57.90 61.62 1mg3 n TYR 124 Cb 0.08 -2.56 -0.05 0.00 -0.63 0.00 0.00 39.34 36.17 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 1.38 0.47 0.00 2.97 -2.24 -0.72 -1.03 114.28 115.11 1mg3 n THR 125 Ca 0.06 -0.28 0.00 0.00 -2.27 0.00 0.00 64.05 61.55 1mg3 n THR 125 Cb 0.37 -0.82 0.00 0.00 -2.10 0.00 0.00 70.33 67.79 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 2.61 -1.67 3.61 3.38 0.00 -1.26 -4.63 105.19 107.24 1mg3 n GLY 126 Ca -0.11 -0.56 -0.43 0.00 0.00 0.00 0.00 46.02 44.92 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 -2.00 5.92 0.12 1.61 3.68 -1.26 -4.76 116.67 119.97 1mg3 s ASP 127 Ca 0.00 1.69 0.07 0.00 2.13 0.00 0.00 52.55 56.44 1mg3 s ASP 127 Cb 0.00 -2.52 0.38 0.00 -1.45 0.00 0.00 42.92 39.32 1mg3 s ASP 127 CO 0.00 -1.62 1.16 -2.65 0.13 0.00 0.00 175.17 172.19 1mg3 n PRO 128 N 8.27 0.05 0.04 4.34 -0.02 -1.26 0.90 135.00 147.32 1mg3 n PRO 128 Ca 0.24 0.50 0.11 0.00 -2.02 0.00 0.00 63.50 62.33 1mg3 n PRO 128 Cb 0.45 -1.72 -0.07 0.00 -0.02 0.00 0.00 33.50 32.14 1mg3 n PRO 128 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 1mg3 n LYS 129 N -1.71 0.55 -0.27 -0.52 4.76 -1.26 -3.94 118.16 115.76 1mg3 n LYS 129 Ca -0.00 -0.04 0.11 0.00 -2.87 0.00 0.00 58.31 55.51 1mg3 n LYS 129 Cb 0.08 -1.65 0.26 0.00 -1.84 0.00 0.00 35.03 31.88 1mg3 n LYS 129 CO 0.00 0.00 0.00 -0.25 -1.37 0.00 0.00 177.40 175.78 1mg3 n ASP 130 N -2.34 3.63 -3.30 4.39 8.00 0.26 -4.60 116.55 122.59 1mg3 n ASP 130 Ca -0.01 -1.98 -0.38 0.00 0.71 0.00 0.00 54.79 53.12 1mg3 n ASP 130 Cb 0.53 -0.36 -0.03 0.00 -0.02 0.00 0.00 41.12 41.24 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 1.47 7.30 -0.53 2.24 0.00 -0.87 -4.76 120.51 125.36 1mg3 n ALA 131 Ca 0.21 -3.63 0.41 0.00 0.00 0.00 0.00 53.44 50.44 1mg3 n ALA 131 Cb 0.59 -3.14 0.66 0.00 0.00 0.00 0.00 19.45 17.56 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 2.94 0.07 0.21 0.00 3.41 -1.26 0.58 113.62 119.58 1mg3 n SER 132 Ca 0.72 0.99 0.07 0.00 -0.26 0.00 0.00 58.87 60.40 1mg3 n SER 132 Cb 0.26 -0.49 0.46 0.00 -0.26 0.00 0.00 64.21 64.19 1mg3 n SER 132 CO 0.00 0.00 0.00 4.11 -0.16 0.00 0.00 175.04 178.99 1mg3 h TRP 133 N 0.00 0.00 -4.24 7.33 0.09 -1.86 -3.45 115.95 113.83 1mg3 h TRP 133 Ca 0.79 0.00 -0.49 0.00 0.09 0.00 0.00 58.89 59.28 1mg3 h TRP 133 Cb 2.93 0.00 0.06 0.00 0.08 0.00 0.00 29.16 32.23 1mg3 h TRP 133 CO -0.00 0.29 0.38 -0.51 0.09 0.00 0.00 178.44 178.69 1mg3 s LEU 134 N -7.43 3.44 0.53 0.11 1.02 0.20 -4.95 118.68 111.59 1mg3 s LEU 134 Ca -0.02 1.67 0.02 0.00 0.02 0.00 0.00 54.13 55.82 1mg3 s LEU 134 Cb 0.12 -4.51 0.03 0.00 0.02 0.00 0.00 46.19 41.85 1mg3 s LEU 134 CO 0.66 -1.03 0.74 0.42 0.02 0.00 0.00 176.35 177.16 1mg3 s THR 135 N -2.68 2.89 0.26 5.49 -4.23 -1.26 -4.87 115.64 111.24 1mg3 s THR 135 Ca 0.60 -0.67 -0.04 0.00 -1.18 0.00 0.00 61.69 60.41 1mg3 s THR 135 Cb -0.13 -3.07 0.27 0.00 1.34 0.00 0.00 72.50 70.90 1mg3 s THR 135 CO 0.40 -0.05 1.92 0.44 -0.54 0.00 0.00 174.62 176.79 1mg3 h ASP 136 N 0.16 1.09 0.53 3.99 5.19 -1.99 0.72 116.42 126.11 1mg3 h ASP 136 Ca -0.43 -0.01 -0.15 0.00 -0.62 0.00 0.00 57.03 55.82 1mg3 h ASP 136 Cb 1.29 -0.25 -0.02 0.00 0.18 0.00 0.00 39.33 40.53 1mg3 h ASP 136 CO 0.52 0.75 -0.68 -0.33 -3.12 0.00 0.00 179.24 176.39 1mg3 h GLU 137 N 1.27 0.13 -0.38 3.56 3.07 -2.00 -2.79 114.58 117.44 1mg3 h GLU 137 Ca 0.39 -0.10 -0.12 0.00 -0.50 0.00 0.00 59.36 59.02 1mg3 h GLU 137 Cb -0.03 0.02 -0.01 0.00 -0.84 0.00 0.00 28.75 27.89 1mg3 h GLU 137 CO -0.11 0.76 -0.24 1.96 -1.40 0.00 0.00 179.01 179.98 1mg3 h GLN 138 N 0.09 0.83 -0.91 2.33 4.20 -1.71 -2.81 115.11 117.13 1mg3 h GLN 138 Ca -0.01 -0.39 0.01 0.00 0.06 0.00 0.00 58.65 58.32 1mg3 h GLN 138 Cb 1.21 -0.01 -0.05 0.00 0.30 0.00 0.00 27.48 28.93 1mg3 h GLN 138 CO 0.10 1.02 0.60 0.87 -0.67 0.00 0.00 178.83 180.75 1mg3 h LYS 139 N 0.64 1.19 -0.48 1.46 1.57 -0.83 -1.88 116.57 118.23 1mg3 h LYS 139 Ca 0.08 -0.07 0.04 0.00 -1.87 0.00 0.00 60.65 58.83 1mg3 h LYS 139 Cb 0.81 -0.27 -0.03 0.00 0.08 0.00 0.00 32.23 32.82 1mg3 h LYS 139 CO 0.07 0.78 0.32 0.00 -0.57 0.00 0.00 179.45 180.05 1mg3 h ALA 140 N 1.34 1.82 -0.54 3.86 0.00 -1.25 -1.57 119.26 122.91 1mg3 h ALA 140 Ca 0.34 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.23 1mg3 h ALA 140 Cb -0.13 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 17.53 1mg3 h ALA 140 CO -0.08 0.12 0.00 0.41 0.00 0.00 0.00 179.25 179.70 1mg3 n GLY 141 N -1.49 2.99 3.88 0.00 0.00 -0.89 -4.97 105.19 104.71 1mg3 n GLY 141 Ca 0.06 -0.83 -0.33 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 -1.96 3.49 -0.05 1.61 5.36 -0.59 -5.07 117.98 120.78 1mg3 s PHE 142 Ca 0.46 0.30 -0.02 0.00 -0.96 0.00 0.00 56.93 56.72 1mg3 s PHE 142 Cb 0.31 -1.79 0.03 0.00 -0.34 0.00 0.00 43.02 41.23 1mg3 s PHE 142 CO 0.20 0.62 0.08 0.95 -1.46 0.00 0.00 175.22 175.61 1mg3 s THR 143 N -1.34 -0.13 -0.20 0.12 -4.23 -1.26 -4.99 115.64 103.60 1mg3 s THR 143 Ca 0.28 0.40 -0.42 0.00 -1.18 0.00 0.00 61.69 60.76 1mg3 s THR 143 Cb -0.13 -0.17 -0.19 0.00 1.34 0.00 0.00 72.50 73.35 1mg3 s THR 143 CO 0.20 0.17 1.33 -2.65 -0.54 0.00 0.00 174.62 173.13 1mg3 n PRO 144 N 5.19 0.16 -1.56 3.99 -0.02 -1.26 -4.73 135.00 136.78 1mg3 n PRO 144 Ca -0.06 0.06 -0.48 0.00 -2.02 0.00 0.00 63.50 61.01 1mg3 n PRO 144 Cb 0.50 -1.58 -0.03 0.00 -0.02 0.00 0.00 33.50 32.37 1mg3 n PRO 144 CO 0.00 0.00 0.00 0.34 1.98 0.00 0.00 175.50 177.82 1mg3 n PHE 145 N 2.77 1.04 -3.73 6.00 7.35 -0.20 -4.94 117.46 125.75 1mg3 n PHE 145 Ca 0.24 0.74 -0.24 0.00 -0.76 0.00 0.00 57.45 57.43 1mg3 n PHE 145 Cb 0.04 -2.22 -0.17 0.00 0.35 0.00 0.00 39.48 37.47 1mg3 n PHE 145 CO 0.00 0.00 0.00 -1.14 -0.76 0.00 0.00 176.76 174.86 1mg3 s GLN 146 N -0.84 0.49 0.00 -4.13 2.00 -1.26 -4.79 119.66 111.13 1mg3 s GLN 146 Ca 0.68 -0.01 0.00 0.00 -2.00 0.00 0.00 55.36 54.02 1mg3 s GLN 146 Cb -0.82 -1.30 0.00 0.00 0.80 0.00 0.00 33.01 31.69 1mg3 s GLN 146 CO 0.55 -0.43 0.23 -2.30 -0.50 0.00 0.00 175.29 172.85