#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1tum n LYS 2 N 0.00 0.40 -4.38 2.12 -0.00 -1.26 -5.06 118.16 109.98 1tum n LYS 2 Ca 0.00 -0.96 -0.25 0.00 -0.00 0.00 0.00 58.31 57.10 1tum n LYS 2 Cb 0.00 1.10 -0.12 0.00 -0.00 0.00 0.00 35.03 36.01 1tum n LYS 2 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.40 177.61 1tum s LYS 3 N -2.12 1.41 -0.14 -1.58 2.20 -1.26 -2.16 119.74 116.08 1tum s LYS 3 Ca 0.08 -1.45 -0.06 0.00 -0.36 0.00 0.00 55.97 54.19 1tum s LYS 3 Cb -0.01 -1.66 0.07 0.00 -1.51 0.00 0.00 37.83 34.71 1tum s LYS 3 CO 0.06 0.36 0.30 -1.17 -0.36 0.00 0.00 175.35 174.54 1tum s LEU 4 N -2.56 -0.26 0.17 5.43 1.98 -0.03 -4.98 118.68 118.44 1tum s LEU 4 Ca 0.18 0.69 0.07 0.00 -2.89 0.00 0.00 54.13 52.17 1tum s LEU 4 Cb -0.08 0.88 -0.04 0.00 0.66 0.00 0.00 46.19 47.62 1tum s LEU 4 CO 0.08 -0.22 0.00 -1.10 -1.89 0.00 0.00 176.35 173.22 1tum s GLN 5 N 2.23 2.42 -0.18 1.98 1.11 -1.26 0.01 119.66 125.97 1tum s GLN 5 Ca -0.02 -1.10 0.01 0.00 0.01 0.00 0.00 55.36 54.26 1tum s GLN 5 Cb -0.12 -2.37 0.03 0.00 -1.01 0.00 0.00 33.01 29.54 1tum s GLN 5 CO -0.10 0.46 -0.15 0.42 0.01 0.00 0.00 175.29 175.93 1tum s ILE 6 N -1.73 1.81 -1.46 1.08 -1.09 0.26 -3.15 121.20 116.92 1tum s ILE 6 Ca 0.28 -0.89 -0.08 0.00 -2.23 0.00 0.00 60.65 57.73 1tum s ILE 6 Cb -0.09 -1.72 0.03 0.00 -1.58 0.00 0.00 42.46 39.10 1tum s ILE 6 CO 0.19 0.40 2.61 0.00 -1.23 0.00 0.00 174.94 176.90 1tum n ALA 7 N 4.67 7.04 -0.18 9.38 0.00 -1.26 -0.71 120.51 139.45 1tum n ALA 7 Ca -0.18 -3.85 0.00 0.00 0.00 0.00 0.00 53.44 49.41 1tum n ALA 7 Cb 0.49 -3.06 0.00 0.00 0.00 0.00 0.00 19.45 16.87 1tum n ALA 7 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.50 179.05 1tum n VAL 8 N 2.69 0.00 -2.83 0.00 3.14 -1.16 -4.41 118.33 115.76 1tum n VAL 8 Ca 0.68 0.45 -0.06 0.00 -2.96 0.00 0.00 64.34 62.45 1tum n VAL 8 Cb 0.25 -1.27 0.01 0.00 -1.06 0.00 0.00 33.84 31.76 1tum n VAL 8 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1tum n GLY 9 N 1.97 -1.98 3.36 7.55 0.00 -0.77 -4.54 105.19 110.79 1tum n GLY 9 Ca 0.00 1.09 -0.36 0.00 0.00 0.00 0.00 46.02 46.75 1tum n GLY 9 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1tum n ILE 10 N -0.07 1.08 -3.91 -0.61 5.41 -1.23 -4.39 119.36 115.64 1tum n ILE 10 Ca 0.09 -0.40 -0.34 0.00 1.00 0.00 0.00 62.75 63.10 1tum n ILE 10 Cb 0.36 -0.52 -0.13 0.00 -0.71 0.00 0.00 39.64 38.64 1tum n ILE 10 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 176.55 176.82 1tum s ILE 11 N -1.99 2.78 0.34 1.39 -4.36 -1.26 -1.35 121.20 116.75 1tum s ILE 11 Ca 0.60 -2.03 -0.06 0.00 -0.26 0.00 0.00 60.65 58.90 1tum s ILE 11 Cb -0.33 -2.89 0.08 0.00 1.25 0.00 0.00 42.46 40.57 1tum s ILE 11 CO 0.64 -0.52 0.40 0.54 0.24 0.00 0.00 174.94 176.24 1tum n ARG 12 N 4.46 -0.84 0.08 0.37 1.74 -1.12 -1.19 116.66 120.16 1tum n ARG 12 Ca -0.02 -0.62 0.00 0.00 -0.77 0.00 0.00 57.85 56.43 1tum n ARG 12 Cb 0.42 -0.46 0.00 0.00 -1.02 0.00 0.00 32.46 31.39 1tum n ARG 12 CO 0.00 0.00 0.00 -1.71 -1.52 0.00 0.00 177.63 174.40 1tum n ASN 13 N -3.38 -1.29 -0.02 0.55 2.85 0.70 -4.46 115.26 110.21 1tum n ASN 13 Ca 0.05 0.32 -0.13 0.00 -0.11 0.00 0.00 54.58 54.70 1tum n ASN 13 Cb 0.19 1.45 -0.14 0.00 1.24 0.00 0.00 39.78 42.52 1tum n ASN 13 CO 0.00 0.00 0.00 1.21 -2.11 0.00 0.00 177.26 176.36 1tum n GLU 14 N -2.87 0.68 0.00 1.20 4.07 -1.26 -4.80 120.64 117.66 1tum n GLU 14 Ca 0.00 0.25 0.00 0.00 -0.06 0.00 0.00 57.16 57.35 1tum n GLU 14 Cb 0.00 -1.73 0.00 0.00 -0.06 0.00 0.00 31.44 29.65 1tum n GLU 14 CO 0.00 0.00 0.00 -1.71 -0.06 0.00 0.00 177.13 175.36 1tum n ASN 15 N -3.18 0.00 -1.55 4.31 5.15 -1.26 -4.90 115.26 113.84 1tum n ASN 15 Ca -0.25 0.00 -0.04 0.00 -0.60 0.00 0.00 54.58 53.70 1tum n ASN 15 Cb 1.06 0.10 -0.01 0.00 -0.53 0.00 0.00 39.78 40.40 1tum n ASN 15 CO 0.00 0.00 0.00 -3.20 1.40 0.00 0.00 177.26 175.46 1tum n ASN 16 N -1.63 -0.67 -4.52 1.20 5.15 -1.26 -4.87 115.26 108.65 1tum n ASN 16 Ca 0.00 -2.05 -0.43 0.00 -0.60 0.00 0.00 54.58 51.50 1tum n ASN 16 Cb 0.00 0.26 -0.06 0.00 -0.53 0.00 0.00 39.78 39.45 1tum n ASN 16 CO 0.00 0.00 0.00 -1.61 1.40 0.00 0.00 177.26 177.05 1tum s GLU 17 N -0.19 3.33 0.04 1.20 0.41 -1.25 -4.14 118.70 118.10 1tum s GLU 17 Ca 0.08 -0.28 0.01 0.00 -0.41 0.00 0.00 54.97 54.37 1tum s GLU 17 Cb 0.18 -3.96 -0.04 0.00 -1.78 0.00 0.00 34.13 28.52 1tum s GLU 17 CO -0.06 -1.10 0.13 0.96 -0.49 0.00 0.00 175.26 174.70 1tum s ILE 18 N 3.09 4.94 -0.05 -1.63 -5.25 -1.21 0.25 121.20 121.35 1tum s ILE 18 Ca 0.26 -0.50 -0.00 0.00 -0.99 0.00 0.00 60.65 59.42 1tum s ILE 18 Cb -0.13 -3.35 0.04 0.00 2.95 0.00 0.00 42.46 41.96 1tum s ILE 18 CO 0.20 0.21 1.85 0.33 -1.79 0.00 0.00 174.94 175.74 1tum n PHE 19 N 0.64 0.25 -2.49 1.37 7.35 -0.33 0.88 117.46 125.12 1tum n PHE 19 Ca -0.09 -1.06 -0.33 0.00 -0.76 0.00 0.00 57.45 55.21 1tum n PHE 19 Cb 0.52 -0.53 -0.04 0.00 0.35 0.00 0.00 39.48 39.78 1tum n PHE 19 CO 0.00 0.00 0.00 -1.50 -0.76 0.00 0.00 176.76 174.50 1tum s ILE 20 N -0.35 4.28 -0.99 -2.13 1.10 -1.08 -0.95 121.20 121.08 1tum s ILE 20 Ca 0.05 1.23 -0.25 0.00 -0.51 0.00 0.00 60.65 61.17 1tum s ILE 20 Cb 0.04 -3.60 -0.12 0.00 0.15 0.00 0.00 42.46 38.93 1tum s ILE 20 CO 0.00 -0.49 2.09 0.28 -2.11 0.00 0.00 174.94 174.71 1tum s THR 21 N -2.38 3.28 -0.85 4.00 -1.32 -1.26 -1.06 115.64 116.05 1tum s THR 21 Ca 0.62 -0.35 -0.21 0.00 -1.21 0.00 0.00 61.69 60.54 1tum s THR 21 Cb -0.11 -3.91 0.10 0.00 -1.51 0.00 0.00 72.50 67.06 1tum s THR 21 CO 0.25 -0.54 1.12 -0.60 -2.21 0.00 0.00 174.62 172.64 1tum s ARG 22 N 7.64 3.42 -0.25 7.08 6.06 -1.26 -4.33 118.95 137.32 1tum s ARG 22 Ca 0.77 -1.32 -0.11 0.00 -2.50 0.00 0.00 55.73 52.57 1tum s ARG 22 Cb -0.06 -4.73 0.02 0.00 0.06 0.00 0.00 34.95 30.23 1tum s ARG 22 CO 0.09 -1.86 0.28 2.89 -2.50 0.00 0.00 175.30 174.19 1tum n ARG 23 N 7.35 -0.77 -0.32 5.12 1.85 -1.22 -4.70 116.66 123.98 1tum n ARG 23 Ca 0.15 0.51 0.10 0.00 -1.00 0.00 0.00 57.85 57.61 1tum n ARG 23 Cb 0.48 -0.88 0.22 0.00 -1.05 0.00 0.00 32.46 31.23 1tum n ARG 23 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1tum h ALA 24 N 0.98 0.95 -2.23 2.89 0.00 -1.94 -3.39 119.26 116.52 1tum h ALA 24 Ca -0.26 0.32 -0.48 0.00 0.00 0.00 0.00 54.91 54.49 1tum h ALA 24 Cb 0.61 0.57 0.02 0.00 0.00 0.00 0.00 17.79 18.98 1tum h ALA 24 CO 0.12 -0.49 0.33 0.00 0.00 0.00 0.00 179.25 179.21 1tum s ALA 25 N -6.09 3.13 -0.72 0.00 0.00 -1.26 -4.89 121.76 111.92 1tum s ALA 25 Ca -0.13 0.08 -0.26 0.00 0.00 0.00 0.00 51.96 51.64 1tum s ALA 25 Cb 0.27 -3.03 -0.13 0.00 0.00 0.00 0.00 23.12 20.23 1tum s ALA 25 CO 0.77 -0.24 2.42 -3.47 0.00 0.00 0.00 175.76 175.24 1tum n ASP 26 N -1.65 1.88 -4.35 0.00 2.03 -1.26 -4.86 116.55 108.34 1tum n ASP 26 Ca 0.06 -1.25 -0.46 0.00 0.52 0.00 0.00 54.79 53.66 1tum n ASP 26 Cb 0.54 -1.63 -0.04 0.00 -0.72 0.00 0.00 41.12 39.27 1tum n ASP 26 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1tum s ALA 27 N 14.06 3.66 0.60 -1.67 0.00 -1.26 -4.86 121.76 132.28 1tum s ALA 27 Ca 0.95 -2.65 0.29 0.00 0.00 0.00 0.00 51.96 50.55 1tum s ALA 27 Cb -0.16 -3.47 1.34 0.00 0.00 0.00 0.00 23.12 20.84 1tum s ALA 27 CO 0.13 -2.26 1.74 1.25 0.00 0.00 0.00 175.76 176.62 1tum h HIS 28 N 8.71 0.00 -1.33 0.00 2.76 -1.99 -3.38 115.15 119.91 1tum h HIS 28 Ca -0.17 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.00 1tum h HIS 28 Cb 1.08 0.00 0.00 0.00 1.55 0.00 0.00 27.41 30.04 1tum h HIS 28 CO 0.87 0.00 0.00 -1.33 -1.30 0.00 0.00 177.93 176.17 1tum n MET 29 N -3.57 -0.31 0.00 5.26 2.81 -1.26 -5.10 117.12 114.96 1tum n MET 29 Ca 0.13 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 56.02 1tum n MET 29 Cb 0.91 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 33.42 1tum n MET 29 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1tum n ALA 30 N -3.00 0.00 -0.64 3.04 0.00 -1.26 -4.91 120.51 113.73 1tum n ALA 30 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1tum n ALA 30 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1tum n ALA 30 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79 1tum n ASN 31 N 0.00 0.00 -3.31 0.00 5.15 -1.23 -4.88 115.26 111.00 1tum n ASN 31 Ca 0.00 0.00 -0.38 0.00 -0.60 0.00 0.00 54.58 53.60 1tum n ASN 31 Cb 0.00 -0.53 -0.03 0.00 -0.53 0.00 0.00 39.78 38.69 1tum n ASN 31 CO 0.00 0.00 0.00 1.17 1.40 0.00 0.00 177.26 179.83 1tum n LYS 32 N -2.00 3.86 -3.87 1.20 0.00 -1.20 -3.98 118.16 112.17 1tum n LYS 32 Ca 0.00 -2.45 -0.29 0.00 0.00 0.00 0.00 58.31 55.57 1tum n LYS 32 Cb 0.00 -2.74 -0.13 0.00 0.00 0.00 0.00 35.03 32.17 1tum n LYS 32 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.40 176.89 1tum s LEU 33 N -0.37 4.17 0.00 3.14 1.43 -1.02 -3.41 118.68 122.62 1tum s LEU 33 Ca 0.66 -3.34 0.00 0.00 -1.03 0.00 0.00 54.13 50.42 1tum s LEU 33 Cb 0.19 -1.49 0.00 0.00 0.03 0.00 0.00 46.19 44.91 1tum s LEU 33 CO -0.07 -0.17 0.00 1.21 0.23 0.00 0.00 176.35 177.56 1tum n GLU 34 N 2.64 3.36 -3.66 1.70 2.13 -1.26 -3.80 120.64 121.75 1tum n GLU 34 Ca 0.13 0.00 -0.08 0.00 0.66 0.00 0.00 57.16 57.88 1tum n GLU 34 Cb 0.35 0.00 -0.09 0.00 0.27 0.00 0.00 31.44 31.97 1tum n GLU 34 CO 0.00 0.00 0.00 -0.06 -0.41 0.00 0.00 177.13 176.66 1tum s PHE 35 N 0.19 -0.87 -0.83 4.31 0.08 -1.26 -4.84 117.98 114.77 1tum s PHE 35 Ca 0.00 1.67 -0.25 0.00 0.12 0.00 0.00 56.93 58.47 1tum s PHE 35 Cb 0.00 0.42 -0.16 0.00 -0.57 0.00 0.00 43.02 42.70 1tum s PHE 35 CO 0.00 -0.48 2.36 -0.35 -0.10 0.00 0.00 175.22 176.65 1tum n PRO 36 N 4.96 0.47 0.00 0.24 -0.04 -1.26 -4.81 135.00 134.56 1tum n PRO 36 Ca -0.15 -0.90 0.00 0.00 -0.04 0.00 0.00 63.50 62.42 1tum n PRO 36 Cb 0.52 -3.55 0.00 0.00 -0.04 0.00 0.00 33.50 30.43 1tum n PRO 36 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1tum n GLY 37 N 6.64 -3.08 0.00 0.55 0.00 -1.26 -3.88 105.19 104.17 1tum n GLY 37 Ca 0.47 -0.72 0.00 0.00 0.00 0.00 0.00 46.02 45.77 1tum n GLY 37 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1tum n GLY 38 N 0.00 0.40 0.07 -0.02 0.00 -1.26 -3.92 105.19 100.46 1tum n GLY 38 Ca 0.00 0.14 0.00 0.00 0.00 0.00 0.00 46.02 46.16 1tum n GLY 38 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1tum n LYS 39 N 0.00 0.00 -1.68 1.61 3.00 -1.26 -4.83 118.16 115.00 1tum n LYS 39 Ca 0.00 0.02 -0.49 0.00 -0.00 0.00 0.00 58.31 57.84 1tum n LYS 39 Cb 0.00 -0.07 -0.05 0.00 0.00 0.00 0.00 35.03 34.91 1tum n LYS 39 CO 0.00 0.00 0.00 1.51 0.00 0.00 0.00 177.40 178.91 1tum n ILE 40 N -0.05 0.35 0.00 3.15 0.00 -1.19 -4.49 119.36 117.14 1tum n ILE 40 Ca 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 62.75 62.69 1tum n ILE 40 Cb 0.02 -1.63 0.00 0.00 0.00 0.00 0.00 39.64 38.03 1tum n ILE 40 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 176.55 174.71 1tum n GLU 41 N 5.34 0.00 0.00 9.51 0.28 -1.26 -4.65 120.64 129.85 1tum n GLU 41 Ca 0.21 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.21 1tum n GLU 41 Cb 0.26 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.13 1tum n GLU 41 CO 0.00 0.00 0.00 -1.33 -0.16 0.00 0.00 177.13 175.64 1tum n MET 42 N -0.04 0.00 0.00 3.44 2.81 -1.26 -4.64 117.12 117.42 1tum n MET 42 Ca 0.00 0.42 0.00 0.00 -1.81 0.00 0.00 57.70 56.31 1tum n MET 42 Cb 0.00 -0.89 0.00 0.00 -0.71 0.00 0.00 33.22 31.62 1tum n MET 42 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1tum n GLY 43 N -0.86 0.67 0.00 3.03 0.00 -1.26 -4.97 105.19 101.79 1tum n GLY 43 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1tum n GLY 43 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1tum n GLU 44 N 0.00 0.00 -4.73 1.61 -0.00 -1.26 -4.93 120.64 111.33 1tum n GLU 44 Ca 0.00 -0.42 -0.25 0.00 -0.00 0.00 0.00 57.16 56.50 1tum n GLU 44 Cb 0.00 -0.46 -0.15 0.00 -0.00 0.00 0.00 31.44 30.84 1tum n GLU 44 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.13 178.12 1tum s THR 45 N 0.00 1.48 0.11 3.84 2.01 -1.26 -4.99 115.64 116.83 1tum s THR 45 Ca 0.00 -0.95 0.16 0.00 0.31 0.00 0.00 61.69 61.21 1tum s THR 45 Cb 0.00 -1.26 0.16 0.00 0.01 0.00 0.00 72.50 71.41 1tum s THR 45 CO 0.00 0.29 1.41 -0.65 -0.69 0.00 0.00 174.62 174.97 1tum h PRO 46 N 5.31 0.00 0.00 4.92 0.11 -1.97 -0.53 132.00 139.84 1tum h PRO 46 Ca -0.39 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.72 1tum h PRO 46 Cb 1.16 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.27 1tum h PRO 46 CO 0.46 0.00 0.00 -1.91 -0.21 0.00 0.00 178.00 176.34 1tum n GLU 47 N -2.19 0.00 -0.34 1.05 2.13 -1.26 -1.31 120.64 118.72 1tum n GLU 47 Ca -0.01 0.00 0.26 0.00 0.66 0.00 0.00 57.16 58.07 1tum n GLU 47 Cb 0.32 -0.54 0.54 0.00 0.27 0.00 0.00 31.44 32.04 1tum n GLU 47 CO 0.00 0.00 0.00 1.96 -0.41 0.00 0.00 177.13 178.68 1tum h GLN 48 N 0.00 0.31 0.53 5.31 4.20 -1.93 0.58 115.11 124.12 1tum h GLN 48 Ca 0.00 -0.02 -0.03 0.00 0.06 0.00 0.00 58.65 58.67 1tum h GLN 48 Cb 0.00 -0.07 0.01 0.00 0.30 0.00 0.00 27.48 27.72 1tum h GLN 48 CO 0.00 0.21 -0.25 0.00 -0.67 0.00 0.00 178.83 178.11 1tum h ALA 49 N 1.61 -1.08 -0.01 3.87 0.00 -1.21 0.45 119.26 122.88 1tum h ALA 49 Ca 0.63 -0.16 -0.00 0.00 0.00 0.00 0.00 54.91 55.38 1tum h ALA 49 Cb 1.72 0.28 -0.00 0.00 0.00 0.00 0.00 17.79 19.79 1tum h ALA 49 CO -0.31 -1.03 -0.01 -0.24 0.00 0.00 0.00 179.25 177.67 1tum h VAL 50 N -0.78 1.38 -0.84 0.00 3.04 -0.32 -0.53 116.25 118.21 1tum h VAL 50 Ca -0.07 -1.12 0.10 0.00 -1.01 0.00 0.00 66.70 64.60 1tum h VAL 50 Cb 0.55 2.12 -0.06 0.00 -2.01 0.00 0.00 31.29 31.89 1tum h VAL 50 CO 0.12 0.29 0.54 1.62 -1.01 0.00 0.00 177.57 179.14 1tum h VAL 51 N -0.45 0.94 0.14 1.51 3.04 0.03 0.69 116.25 122.15 1tum h VAL 51 Ca 0.00 -0.27 -0.29 0.00 -1.01 0.00 0.00 66.70 65.14 1tum h VAL 51 Cb 0.48 0.10 0.02 0.00 -2.01 0.00 0.00 31.29 29.88 1tum h VAL 51 CO 0.00 0.14 -1.26 0.03 -1.01 0.00 0.00 177.57 175.48 1tum h ARG 52 N 0.77 0.42 0.00 4.17 2.47 -0.87 -2.25 114.38 119.10 1tum h ARG 52 Ca 0.39 -0.64 0.00 0.00 -1.26 0.00 0.00 59.98 58.47 1tum h ARG 52 Cb 0.46 0.23 0.00 0.00 -1.65 0.00 0.00 29.97 29.01 1tum h ARG 52 CO -0.16 1.29 0.00 0.39 0.56 0.00 0.00 179.97 182.05 1tum n GLU 53 N -3.66 0.18 -0.02 0.04 -0.58 -0.21 -1.49 120.64 114.89 1tum n GLU 53 Ca -0.11 0.41 -0.00 0.00 -0.42 0.00 0.00 57.16 57.04 1tum n GLU 53 Cb 1.01 -1.84 -0.00 0.00 -0.57 0.00 0.00 31.44 30.04 1tum n GLU 53 CO 0.00 0.00 0.00 -0.07 -0.48 0.00 0.00 177.13 176.58 1tum h LEU 54 N 0.00 0.00 -0.16 -4.62 -0.00 0.69 -3.31 115.31 107.90 1tum h LEU 54 Ca 0.00 0.00 0.03 0.00 -0.00 0.00 0.00 57.88 57.91 1tum h LEU 54 Cb 0.35 0.00 -0.03 0.00 -0.00 0.00 0.00 40.66 40.98 1tum h LEU 54 CO 0.00 0.23 -0.02 0.06 -0.00 0.00 0.00 178.44 178.70 1tum h GLN 55 N -0.45 0.02 -0.64 1.13 3.07 -1.39 -1.03 115.11 115.83 1tum h GLN 55 Ca 0.00 -0.00 0.18 0.00 0.09 0.00 0.00 58.65 58.92 1tum h GLN 55 Cb 0.00 -0.01 -0.03 0.00 0.08 0.00 0.00 27.48 27.53 1tum h GLN 55 CO 0.00 0.02 0.81 1.05 0.09 0.00 0.00 178.83 180.79 1tum h GLU 56 N 0.02 0.00 0.00 0.06 -0.00 -1.45 -3.21 114.58 110.00 1tum h GLU 56 Ca 0.08 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.44 1tum h GLU 56 Cb 0.11 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 28.86 1tum h GLU 56 CO -0.15 0.00 0.00 0.39 -0.00 0.00 0.00 179.01 179.25 1tum n GLU 57 N -3.38 0.00 0.00 1.06 -0.58 -0.39 -4.92 120.64 112.43 1tum n GLU 57 Ca 0.13 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.87 1tum n GLU 57 Cb 1.02 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 31.89 1tum n GLU 57 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 1tum n VAL 58 N 0.00 0.00 0.00 2.62 0.31 -1.22 -5.05 118.33 115.00 1tum n VAL 58 Ca 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 64.34 64.36 1tum n VAL 58 Cb 0.00 -0.10 0.00 0.00 -0.91 0.00 0.00 33.84 32.83 1tum n VAL 58 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1tum n GLY 59 N 2.46 0.00 0.00 2.92 0.00 -1.22 -4.99 105.19 104.36 1tum n GLY 59 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1tum n GLY 59 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 1tum n ILE 60 N 0.00 0.00 0.12 -0.61 -6.64 -1.26 -5.05 119.36 105.92 1tum n ILE 60 Ca 0.00 0.00 0.00 0.00 -1.77 0.00 0.00 62.75 60.98 1tum n ILE 60 Cb 0.00 -0.36 0.00 0.00 -1.44 0.00 0.00 39.64 37.84 1tum n ILE 60 CO 0.00 0.00 0.00 0.41 -1.77 0.00 0.00 176.55 175.19 1tum n THR 61 N 0.00 0.00 0.00 7.28 -1.04 -1.26 -4.88 114.28 114.38 1tum n THR 61 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.01 1tum n THR 61 Cb 0.00 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.51 1tum n THR 61 CO 0.00 0.00 0.00 -2.65 -0.64 0.00 0.00 175.07 171.78 1tum n PRO 62 N -2.94 0.00 -0.47 -2.82 -0.01 -1.26 -3.82 135.00 123.68 1tum n PRO 62 Ca 0.00 0.08 0.37 0.00 -0.01 0.00 0.00 63.50 63.94 1tum n PRO 62 Cb 0.00 -1.56 0.57 0.00 -0.01 0.00 0.00 33.50 32.50 1tum n PRO 62 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 175.50 175.49 1tum n GLN 63 N -0.93 0.00 -3.16 -0.52 10.64 -1.01 -3.83 117.38 118.58 1tum n GLN 63 Ca 0.00 0.80 -0.09 0.00 -1.83 0.00 0.00 57.00 55.88 1tum n GLN 63 Cb 0.06 -1.88 0.01 0.00 -0.86 0.00 0.00 30.24 27.57 1tum n GLN 63 CO 0.00 0.00 0.00 1.58 -1.83 0.00 0.00 177.06 176.81 1tum n HIS 64 N -3.31 -2.95 -2.43 2.61 -0.00 -1.25 -1.17 115.22 106.73 1tum n HIS 64 Ca 0.31 1.16 -0.37 0.00 0.46 0.00 0.00 57.72 59.28 1tum n HIS 64 Cb 1.45 -3.71 -0.03 0.00 -0.12 0.00 0.00 29.99 27.58 1tum n HIS 64 CO 0.00 0.00 0.00 -0.59 0.46 0.00 0.00 176.34 176.21 1tum s PHE 65 N -2.78 3.09 -0.07 1.57 -0.12 -1.26 -2.71 117.98 115.71 1tum s PHE 65 Ca 0.10 1.60 -0.05 0.00 -0.05 0.00 0.00 56.93 58.52 1tum s PHE 65 Cb -0.02 -3.22 0.03 0.00 -0.63 0.00 0.00 43.02 39.17 1tum s PHE 65 CO 0.79 -0.99 0.17 -1.12 -0.05 0.00 0.00 175.22 174.01 1tum s SER 66 N -1.51 -0.16 0.00 1.98 0.01 0.92 -4.89 113.70 110.05 1tum s SER 66 Ca 0.61 0.34 0.00 0.00 1.31 0.00 0.00 55.95 58.21 1tum s SER 66 Cb -0.24 0.29 0.00 0.00 0.21 0.00 0.00 66.02 66.28 1tum s SER 66 CO 0.30 -0.10 0.92 -0.11 0.41 0.00 0.00 173.24 174.66 1tum n LEU 67 N 3.56 0.00 0.00 2.44 0.00 -1.26 0.28 117.00 122.03 1tum n LEU 67 Ca -0.19 0.96 0.00 0.00 0.00 0.00 0.00 56.01 56.78 1tum n LEU 67 Cb 0.56 -0.49 0.00 0.00 0.00 0.00 0.00 43.42 43.49 1tum n LEU 67 CO 0.19 -0.49 0.00 0.33 0.00 0.00 0.00 177.39 177.42 1tum n PHE 68 N -1.98 0.00 0.00 1.96 7.35 -1.26 -3.28 117.46 120.25 1tum n PHE 68 Ca 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.69 1tum n PHE 68 Cb 0.00 0.00 0.00 0.00 0.35 0.00 0.00 39.48 39.83 1tum n PHE 68 CO 0.00 0.00 0.00 0.39 -0.76 0.00 0.00 176.76 176.39 1tum n GLU 69 N 0.00 -2.54 -2.33 -4.13 -0.58 -1.26 -5.12 120.64 104.69 1tum n GLU 69 Ca 0.00 0.00 -0.04 0.00 -0.42 0.00 0.00 57.16 56.70 1tum n GLU 69 Cb 0.00 0.00 0.01 0.00 -0.57 0.00 0.00 31.44 30.88 1tum n GLU 69 CO 0.00 0.00 0.00 0.36 -0.48 0.00 0.00 177.13 177.01 1tum n LYS 70 N -0.37 0.49 -4.06 3.49 -0.00 -1.26 -2.84 118.16 113.61 1tum n LYS 70 Ca 0.00 -0.98 -0.13 0.00 -0.00 0.00 0.00 58.31 57.21 1tum n LYS 70 Cb 0.00 1.23 -0.04 0.00 -0.00 0.00 0.00 35.03 36.22 1tum n LYS 70 CO 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 177.40 176.92 1tum s LEU 71 N 0.00 0.80 -0.37 -5.58 0.05 -1.26 -4.69 118.68 107.63 1tum s LEU 71 Ca 0.08 -1.32 0.02 0.00 0.05 0.00 0.00 54.13 52.95 1tum s LEU 71 Cb -0.02 1.54 0.15 0.00 -2.05 0.00 0.00 46.19 45.81 1tum s LEU 71 CO 0.05 -1.25 0.31 -0.70 -0.55 0.00 0.00 176.35 174.21 1tum s GLU 72 N -3.33 0.63 -0.15 1.48 2.12 -1.26 -3.31 118.70 114.88 1tum s GLU 72 Ca 0.28 -1.17 -0.29 0.00 0.36 0.00 0.00 54.97 54.15 1tum s GLU 72 Cb -0.00 -1.02 -0.01 0.00 0.26 0.00 0.00 34.13 33.36 1tum s GLU 72 CO 0.16 -1.22 1.06 -0.47 -0.54 0.00 0.00 175.26 174.25 1tum s TYR 73 N 1.15 3.37 0.17 5.30 6.14 -1.18 -4.89 117.35 127.42 1tum s TYR 73 Ca 0.19 1.47 0.03 0.00 0.64 0.00 0.00 57.07 59.40 1tum s TYR 73 Cb -0.17 -3.27 -0.03 0.00 0.42 0.00 0.00 41.96 38.91 1tum s TYR 73 CO -0.02 -0.54 0.30 -2.00 0.64 0.00 0.00 175.55 173.93 1tum s GLU 74 N 2.55 3.42 0.33 4.97 2.12 -1.26 -1.64 118.70 129.18 1tum s GLU 74 Ca 0.48 -0.65 0.03 0.00 0.36 0.00 0.00 54.97 55.19 1tum s GLU 74 Cb -0.18 -2.93 -0.04 0.00 0.26 0.00 0.00 34.13 31.24 1tum s GLU 74 CO 0.14 0.50 0.13 -0.06 -0.54 0.00 0.00 175.26 175.43 1tum s PHE 75 N -1.81 1.69 0.47 5.30 0.08 -0.92 -4.96 117.98 117.83 1tum s PHE 75 Ca 0.34 -1.27 0.29 0.00 0.12 0.00 0.00 56.93 56.41 1tum s PHE 75 Cb -0.10 -0.99 1.35 0.00 -0.57 0.00 0.00 43.02 42.71 1tum s PHE 75 CO 0.28 -0.38 1.77 -1.35 -0.10 0.00 0.00 175.22 175.45 1tum h PRO 76 N 2.12 0.17 0.00 0.24 0.11 -2.05 -3.20 132.00 129.39 1tum h PRO 76 Ca -0.35 -0.01 -0.19 0.00 0.11 0.00 0.00 66.00 65.56 1tum h PRO 76 Cb 1.25 -0.04 -0.14 0.00 0.11 0.00 0.00 31.00 32.19 1tum h PRO 76 CO 0.56 0.11 -0.23 -0.25 -0.21 0.00 0.00 178.00 177.99 1tum n ASP 77 N -4.42 -1.78 -3.25 -2.05 8.00 -1.26 -4.93 116.55 106.86 1tum n ASP 77 Ca 0.27 -2.42 -0.05 0.00 0.71 0.00 0.00 54.79 53.31 1tum n ASP 77 Cb 1.13 1.13 -0.03 0.00 -0.02 0.00 0.00 41.12 43.32 1tum n ASP 77 CO 0.00 0.00 0.00 -0.60 -0.39 0.00 0.00 177.20 176.21 1tum s ARG 78 N 0.17 0.65 -0.20 -1.24 6.06 -1.21 -3.86 118.95 119.32 1tum s ARG 78 Ca 0.18 -0.17 -0.29 0.00 -2.50 0.00 0.00 55.73 52.95 1tum s ARG 78 Cb 0.31 -0.14 0.00 0.00 0.06 0.00 0.00 34.95 35.18 1tum s ARG 78 CO -0.07 -1.13 1.10 -1.01 -2.50 0.00 0.00 175.30 171.68 1tum s HIS 79 N 2.08 3.23 0.35 5.12 3.76 -0.92 -2.16 115.29 126.75 1tum s HIS 79 Ca 0.14 1.36 0.09 0.00 -0.15 0.00 0.00 55.06 56.50 1tum s HIS 79 Cb -0.09 -3.32 -0.06 0.00 1.11 0.00 0.00 32.58 30.21 1tum s HIS 79 CO -0.15 -0.77 -0.03 0.42 -0.85 0.00 0.00 174.74 173.36 1tum s ILE 80 N 3.12 2.42 0.06 0.60 1.09 -0.65 -0.85 121.20 127.00 1tum s ILE 80 Ca 0.47 -2.07 -0.18 0.00 -1.10 0.00 0.00 60.65 57.78 1tum s ILE 80 Cb -0.17 -2.75 0.04 0.00 -1.06 0.00 0.00 42.46 38.52 1tum s ILE 80 CO 0.10 -0.19 0.42 -0.89 -0.10 0.00 0.00 174.94 174.28 1tum s THR 81 N -2.57 0.06 -0.45 2.92 2.01 0.10 -3.12 115.64 114.59 1tum s THR 81 Ca 0.34 -0.46 0.06 0.00 0.31 0.00 0.00 61.69 61.93 1tum s THR 81 Cb 0.02 -1.00 0.20 0.00 0.01 0.00 0.00 72.50 71.72 1tum s THR 81 CO 0.18 -0.26 0.56 -0.11 -0.69 0.00 0.00 174.62 174.30 1tum n LEU 82 N 0.32 -1.58 -4.42 4.42 7.94 -1.21 -0.58 117.00 121.90 1tum n LEU 82 Ca -0.18 -3.86 -0.50 0.00 -1.11 0.00 0.00 56.01 50.36 1tum n LEU 82 Cb 0.61 0.66 -0.08 0.00 0.53 0.00 0.00 43.42 45.14 1tum n LEU 82 CO 0.19 1.94 1.84 0.79 -1.11 0.00 0.00 177.39 181.04 1tum n TRP 83 N 2.48 1.44 -2.04 1.96 7.02 0.11 -4.28 117.44 124.12 1tum n TRP 83 Ca 0.22 0.35 -0.42 0.00 -1.02 0.00 0.00 57.50 56.63 1tum n TRP 83 Cb 0.53 -2.49 0.00 0.00 -2.42 0.00 0.00 31.31 26.93 1tum n TRP 83 CO 0.00 0.00 0.00 1.19 -2.02 0.00 0.00 177.69 176.86 1tum n PHE 84 N 9.93 3.19 -2.28 -5.99 3.01 -1.13 -1.84 117.46 122.35 1tum n PHE 84 Ca 0.45 -2.88 -0.33 0.00 1.01 0.00 0.00 57.45 55.70 1tum n PHE 84 Cb 0.19 -2.23 -0.04 0.00 -0.01 0.00 0.00 39.48 37.39 1tum n PHE 84 CO 0.00 0.00 0.00 -1.58 1.01 0.00 0.00 176.76 176.19 1tum s TRP 85 N 1.66 2.17 0.04 1.38 0.52 -1.25 -4.26 118.94 119.20 1tum s TRP 85 Ca 0.43 -0.12 -0.31 0.00 0.02 0.00 0.00 56.10 56.13 1tum s TRP 85 Cb 0.12 -4.33 -0.06 0.00 -1.15 0.00 0.00 33.47 28.04 1tum s TRP 85 CO -0.04 -1.74 1.40 -0.51 0.02 0.00 0.00 176.95 176.08 1tum s LEU 86 N 7.91 4.34 0.59 2.99 2.01 0.81 -3.57 118.68 133.77 1tum s LEU 86 Ca 0.60 2.19 0.09 0.00 0.01 0.00 0.00 54.13 57.03 1tum s LEU 86 Cb -0.02 -3.57 0.09 0.00 0.01 0.00 0.00 46.19 42.70 1tum s LEU 86 CO -0.01 -0.69 0.77 0.68 1.01 0.00 0.00 176.35 178.11 1tum s VAL 87 N 1.92 1.93 0.00 -1.59 -7.23 -0.45 -0.06 120.40 114.92 1tum s VAL 87 Ca 0.64 -1.08 0.00 0.00 -1.81 0.00 0.00 61.98 59.74 1tum s VAL 87 Cb -0.33 -2.00 0.00 0.00 0.56 0.00 0.00 36.38 34.60 1tum s VAL 87 CO 0.28 0.00 0.03 -0.62 -0.31 0.00 0.00 175.10 174.48 1tum n GLU 88 N -2.23 0.00 -2.75 4.82 1.02 -0.31 -2.80 120.64 118.38 1tum n GLU 88 Ca 0.14 -0.03 -0.07 0.00 -0.02 0.00 0.00 57.16 57.18 1tum n GLU 88 Cb 0.62 -0.17 0.05 0.00 -0.02 0.00 0.00 31.44 31.92 1tum n GLU 88 CO 0.00 0.00 0.00 2.89 1.18 0.00 0.00 177.13 181.20 1tum n ARG 89 N 0.00 0.74 -1.81 3.49 -4.01 -0.89 -4.62 116.66 109.56 1tum n ARG 89 Ca 0.00 -1.75 -0.30 0.00 -1.04 0.00 0.00 57.85 54.76 1tum n ARG 89 Cb 0.29 -1.45 0.06 0.00 -3.04 0.00 0.00 32.46 28.33 1tum n ARG 89 CO 0.00 0.00 0.00 1.67 -3.04 0.00 0.00 177.63 176.26 1tum s TRP 90 N 0.71 3.14 0.07 2.89 -2.14 -1.25 -2.39 118.94 119.97 1tum s TRP 90 Ca 0.32 1.01 -0.22 0.00 2.66 0.00 0.00 56.10 59.87 1tum s TRP 90 Cb 0.20 -3.16 -0.06 0.00 -3.10 0.00 0.00 33.47 27.35 1tum s TRP 90 CO -0.22 -1.43 0.67 -1.83 -2.66 0.00 0.00 176.95 171.47 1tum s GLU 91 N -5.35 4.38 0.10 3.25 -1.05 -1.26 -4.71 118.70 114.06 1tum s GLU 91 Ca 0.59 0.91 0.00 0.00 -0.15 0.00 0.00 54.97 56.32 1tum s GLU 91 Cb -0.12 -3.30 0.00 0.00 -0.44 0.00 0.00 34.13 30.28 1tum s GLU 91 CO 0.52 0.48 0.00 0.41 0.95 0.00 0.00 175.26 177.62 1tum n GLY 92 N 2.01 0.46 3.89 -3.83 0.00 -1.26 -4.36 105.19 102.10 1tum n GLY 92 Ca -0.07 0.04 -0.21 0.00 0.00 0.00 0.00 46.02 45.78 1tum n GLY 92 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1tum s GLU 93 N 0.00 2.99 0.00 1.61 -1.05 -1.26 -5.12 118.70 115.86 1tum s GLU 93 Ca 0.00 -1.07 0.00 0.00 -0.15 0.00 0.00 54.97 53.75 1tum s GLU 93 Cb 0.00 -2.64 0.00 0.00 -0.44 0.00 0.00 34.13 31.05 1tum s GLU 93 CO 0.00 0.25 0.00 -0.35 0.95 0.00 0.00 175.26 176.11 1tum n PRO 94 N -1.36 1.88 0.00 -4.83 -0.04 -1.26 -4.76 135.00 124.62 1tum n PRO 94 Ca -0.05 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.41 1tum n PRO 94 Cb 0.58 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 34.04 1tum n PRO 94 CO 0.00 0.00 0.00 -2.67 -0.04 0.00 0.00 175.50 172.79 1tum n TRP 95 N -0.09 0.00 -0.38 0.54 4.27 -1.26 -4.57 117.44 115.96 1tum n TRP 95 Ca 0.00 0.00 0.00 0.00 -3.89 0.00 0.00 57.50 53.61 1tum n TRP 95 Cb 0.00 0.00 0.00 0.00 -1.36 0.00 0.00 31.31 29.95 1tum n TRP 95 CO 0.00 0.00 0.00 0.41 -2.29 0.00 0.00 177.69 175.81 1tum n GLY 96 N 0.00 0.17 3.54 -1.67 0.00 -1.26 -4.50 105.19 101.47 1tum n GLY 96 Ca 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.66 1tum n GLY 96 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1tum n LYS 97 N -0.14 0.86 -2.65 1.61 -0.00 -1.26 -3.98 118.16 112.60 1tum n LYS 97 Ca 0.00 -0.05 -0.43 0.00 -0.00 0.00 0.00 58.31 57.84 1tum n LYS 97 Cb 0.09 -3.17 -0.01 0.00 -0.00 0.00 0.00 35.03 31.95 1tum n LYS 97 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.40 175.40 1tum s GLU 98 N 8.42 3.83 -1.08 -1.58 2.56 -1.26 -3.93 118.70 125.65 1tum s GLU 98 Ca 1.04 -1.75 0.00 0.00 0.00 0.00 0.00 54.97 54.26 1tum s GLU 98 Cb -0.33 -5.36 0.00 0.00 2.00 0.00 0.00 34.13 30.44 1tum s GLU 98 CO 0.29 -2.14 0.00 0.41 -0.56 0.00 0.00 175.26 173.26 1tum n GLY 99 N 5.76 1.09 3.51 -1.50 0.00 -1.26 -4.64 105.19 108.15 1tum n GLY 99 Ca 0.40 -0.23 -0.25 0.00 0.00 0.00 0.00 46.02 45.94 1tum n GLY 99 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1tum s GLN 100 N -2.68 1.74 0.04 1.61 -2.07 -1.25 -5.05 119.66 111.99 1tum s GLN 100 Ca 0.00 -1.89 -0.24 0.00 -1.82 0.00 0.00 55.36 51.42 1tum s GLN 100 Cb 0.00 -1.56 -0.16 0.00 -1.09 0.00 0.00 33.01 30.20 1tum s GLN 100 CO 0.00 0.12 1.48 -1.35 -1.32 0.00 0.00 175.29 174.22 1tum h PRO 101 N 2.11 0.07 -4.36 9.60 0.11 -1.93 -3.43 132.00 134.17 1tum h PRO 101 Ca -0.41 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.68 1tum h PRO 101 Cb 1.25 -0.01 0.00 0.00 0.11 0.00 0.00 31.00 32.35 1tum h PRO 101 CO 0.69 0.33 -0.95 0.41 -0.21 0.00 0.00 178.00 178.27 1tum n GLY 102 N -0.34 -5.42 3.31 -0.55 0.00 -1.26 -4.88 105.19 96.04 1tum n GLY 102 Ca -0.07 -0.20 -0.12 0.00 0.00 0.00 0.00 46.02 45.64 1tum n GLY 102 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1tum s GLU 103 N -0.66 0.45 0.02 1.61 -1.05 -0.13 -4.80 118.70 114.15 1tum s GLU 103 Ca 0.00 0.71 -0.37 0.00 -0.15 0.00 0.00 54.97 55.16 1tum s GLU 103 Cb 0.00 0.11 -0.16 0.00 -0.44 0.00 0.00 34.13 33.63 1tum s GLU 103 CO 0.00 -0.11 1.45 0.91 0.95 0.00 0.00 175.26 178.46 1tum n TRP 104 N 3.60 1.69 -4.39 4.83 8.01 -1.20 -2.64 117.44 127.35 1tum n TRP 104 Ca -0.19 0.58 -0.34 0.00 -1.31 0.00 0.00 57.50 56.24 1tum n TRP 104 Cb 0.56 -2.38 -0.11 0.00 -2.01 0.00 0.00 31.31 27.37 1tum n TRP 104 CO 0.00 0.00 0.00 1.41 -1.01 0.00 0.00 177.69 178.09 1tum s MET 105 N 1.19 3.44 -0.16 -0.99 1.75 0.25 -4.83 119.30 119.95 1tum s MET 105 Ca 0.87 -0.48 -0.01 0.00 -1.25 0.00 0.00 55.69 54.82 1tum s MET 105 Cb -0.95 -2.88 0.08 0.00 2.84 0.00 0.00 34.83 33.92 1tum s MET 105 CO 0.50 0.40 2.15 0.45 -0.65 0.00 0.00 175.02 177.87 1tum n SER 106 N 3.06 5.89 -4.84 1.11 2.88 -1.26 -3.30 113.62 117.16 1tum n SER 106 Ca -0.18 -2.74 -0.32 0.00 -1.33 0.00 0.00 58.87 54.30 1tum n SER 106 Cb 0.53 -1.12 -0.06 0.00 -0.75 0.00 0.00 64.21 62.81 1tum n SER 106 CO 0.00 0.00 0.00 -0.22 -1.23 0.00 0.00 175.04 173.59 1tum s LEU 107 N -0.90 3.93 -0.08 2.46 0.20 -1.26 -5.01 118.68 118.02 1tum s LEU 107 Ca 0.21 1.48 0.05 0.00 0.69 0.00 0.00 54.13 56.56 1tum s LEU 107 Cb 0.14 -4.33 -0.01 0.00 -0.43 0.00 0.00 46.19 41.57 1tum s LEU 107 CO -0.01 -0.34 -0.24 -0.69 -0.29 0.00 0.00 176.35 174.78 1tum s VAL 108 N -2.18 2.14 -0.41 1.68 1.01 -1.26 -4.23 120.40 117.14 1tum s VAL 108 Ca 0.58 -1.01 -0.37 0.00 0.00 0.00 0.00 61.98 61.18 1tum s VAL 108 Cb -0.10 -1.80 0.06 0.00 0.00 0.00 0.00 36.38 34.54 1tum s VAL 108 CO 0.18 0.56 0.62 0.61 0.00 0.00 0.00 175.10 177.07 1tum n GLY 109 N 3.27 0.18 3.05 4.51 0.00 -1.25 -4.75 105.19 110.20 1tum n GLY 109 Ca -0.18 1.07 -0.36 0.00 0.00 0.00 0.00 46.02 46.55 1tum n GLY 109 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1tum n LEU 110 N -0.06 -4.34 0.00 0.99 4.77 -1.24 -4.83 117.00 112.29 1tum n LEU 110 Ca -0.08 0.12 0.00 0.00 -0.03 0.00 0.00 56.01 56.02 1tum n LEU 110 Cb 0.67 -0.73 0.00 0.00 -2.33 0.00 0.00 43.42 41.03 1tum n LEU 110 CO 0.51 -4.54 0.03 -3.20 -1.33 0.00 0.00 177.39 168.86 1tum n ASN 111 N 2.75 0.06 0.00 -1.43 5.15 -1.26 -3.90 115.26 116.64 1tum n ASN 111 Ca -0.01 -1.00 0.00 0.00 -0.60 0.00 0.00 54.58 52.97 1tum n ASN 111 Cb 0.62 0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.87 1tum n ASN 111 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1tum n ALA 112 N -0.00 0.00 -0.13 5.20 0.00 -1.26 -4.65 120.51 119.67 1tum n ALA 112 Ca 0.00 0.00 0.27 0.00 0.00 0.00 0.00 53.44 53.71 1tum n ALA 112 Cb 0.24 0.00 0.72 0.00 0.00 0.00 0.00 19.45 20.42 1tum n ALA 112 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.50 177.72 1tum h ASP 113 N 0.00 0.00 0.00 0.00 1.82 -1.95 0.30 116.42 116.59 1tum h ASP 113 Ca 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.64 1tum h ASP 113 Cb 0.00 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.01 1tum h ASP 113 CO 0.00 0.00 -1.87 0.47 -1.61 0.00 0.00 179.24 176.23 1tum n ASP 114 N -4.10 0.37 -4.81 2.28 8.00 -1.26 -4.17 116.55 112.86 1tum n ASP 114 Ca 0.17 -0.06 -0.37 0.00 0.71 0.00 0.00 54.79 55.24 1tum n ASP 114 Cb 0.93 1.88 -0.06 0.00 -0.02 0.00 0.00 41.12 43.85 1tum n ASP 114 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 1tum s PHE 115 N -3.39 3.75 0.52 1.24 0.08 0.10 -2.42 117.98 117.87 1tum s PHE 115 Ca -0.07 1.41 -0.22 0.00 0.12 0.00 0.00 56.93 58.17 1tum s PHE 115 Cb 0.13 -2.62 -0.06 0.00 -0.57 0.00 0.00 43.02 39.91 1tum s PHE 115 CO 0.85 0.44 1.31 -1.25 -0.10 0.00 0.00 175.22 176.47 1tum s PRO 116 N -1.58 3.31 0.55 0.24 0.04 -1.25 -4.83 135.00 131.47 1tum s PRO 116 Ca 0.38 2.12 0.36 0.00 0.04 0.00 0.00 61.00 63.91 1tum s PRO 116 Cb -0.19 -2.31 1.80 0.00 0.04 0.00 0.00 34.50 33.84 1tum s PRO 116 CO 0.22 -1.02 2.10 -1.00 0.04 0.00 0.00 177.00 177.34 1tum h PRO 117 N 1.63 0.00 0.38 0.56 0.13 -1.94 -3.16 132.00 129.60 1tum h PRO 117 Ca -0.50 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.62 1tum h PRO 117 Cb 1.29 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.40 1tum h PRO 117 CO 0.58 0.00 -0.34 0.00 -0.23 0.00 0.00 178.00 178.01 1tum h ALA 118 N 2.02 -0.76 -0.58 -0.56 0.00 -2.01 -2.48 119.26 114.89 1tum h ALA 118 Ca 0.00 -0.13 -0.46 0.00 0.00 0.00 0.00 54.91 54.32 1tum h ALA 118 Cb 0.21 0.48 -0.18 0.00 0.00 0.00 0.00 17.79 18.30 1tum h ALA 118 CO 0.00 -0.96 0.48 0.09 0.00 0.00 0.00 179.25 178.87 1tum n ASN 119 N -5.46 6.65 -0.08 0.00 3.02 -1.19 -4.61 115.26 113.59 1tum n ASN 119 Ca -0.10 -3.24 -0.09 0.00 -0.03 0.00 0.00 54.58 51.12 1tum n ASN 119 Cb 0.36 -1.13 -0.02 0.00 -0.61 0.00 0.00 39.78 38.38 1tum n ASN 119 CO 0.00 0.00 0.00 -0.08 -2.62 0.00 0.00 177.26 174.56 1tum h GLU 120 N 2.28 0.38 -0.84 3.52 4.57 -1.58 -0.39 114.58 122.52 1tum h GLU 120 Ca 0.38 -0.03 0.19 0.00 -1.18 0.00 0.00 59.36 58.72 1tum h GLU 120 Cb 0.77 -0.08 -0.15 0.00 -0.16 0.00 0.00 28.75 29.13 1tum h GLU 120 CO 0.93 0.29 -0.06 -1.35 -1.18 0.00 0.00 179.01 177.64 1tum h PRO 121 N 0.36 0.05 0.00 0.92 0.11 -1.86 1.26 132.00 132.84 1tum h PRO 121 Ca 0.10 -0.00 -0.17 0.00 0.11 0.00 0.00 66.00 66.03 1tum h PRO 121 Cb 0.00 -0.01 -0.03 0.00 0.11 0.00 0.00 31.00 31.07 1tum h PRO 121 CO -0.02 0.03 -1.54 0.28 -0.21 0.00 0.00 178.00 176.54 1tum n VAL 122 N -5.44 1.13 0.44 3.15 0.31 -1.20 -3.38 118.33 113.34 1tum n VAL 122 Ca 0.16 -0.69 0.08 0.00 -0.01 0.00 0.00 64.34 63.88 1tum n VAL 122 Cb 0.53 -0.67 0.36 0.00 -0.91 0.00 0.00 33.84 33.15 1tum n VAL 122 CO 0.00 0.00 0.00 -0.38 -1.32 0.00 0.00 176.83 175.13 1tum n ILE 123 N -2.83 0.99 0.18 2.52 5.41 0.18 -1.17 119.36 124.63 1tum n ILE 123 Ca -0.11 0.26 0.03 0.00 1.00 0.00 0.00 62.75 63.93 1tum n ILE 123 Cb 0.85 -1.08 0.31 0.00 -0.71 0.00 0.00 39.64 39.00 1tum n ILE 123 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 1tum h ALA 124 N 2.40 1.05 0.23 -1.39 0.00 0.15 -2.71 119.26 118.98 1tum h ALA 124 Ca 0.00 -0.40 -0.33 0.00 0.00 0.00 0.00 54.91 54.19 1tum h ALA 124 Cb 0.27 -0.07 0.03 0.00 0.00 0.00 0.00 17.79 18.02 1tum h ALA 124 CO 0.00 0.55 -1.44 0.87 0.00 0.00 0.00 179.25 179.22 1tum h LYS 125 N 0.00 0.48 0.00 0.00 1.79 -1.32 -3.19 116.57 114.33 1tum h LYS 125 Ca -0.00 -0.82 -0.02 0.00 -2.18 0.00 0.00 60.65 57.62 1tum h LYS 125 Cb 0.90 0.31 -0.00 0.00 -1.58 0.00 0.00 32.23 31.86 1tum h LYS 125 CO 0.06 1.39 -0.10 -0.07 -1.08 0.00 0.00 179.45 179.65 1tum h LEU 126 N 0.13 0.00 -1.85 2.94 4.07 -1.48 -0.28 115.31 118.84 1tum h LEU 126 Ca -0.23 0.00 0.09 0.00 0.08 0.00 0.00 57.88 57.82 1tum h LEU 126 Cb 2.13 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 43.85 1tum h LEU 126 CO 0.26 0.10 0.29 0.11 -1.08 0.00 0.00 178.44 178.12 1tum h LYS 127 N 0.00 0.16 0.00 1.13 1.57 -1.46 0.30 116.57 118.27 1tum h LYS 127 Ca -0.00 -0.01 -0.05 0.00 -1.87 0.00 0.00 60.65 58.72 1tum h LYS 127 Cb 0.43 -0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.69 1tum h LYS 127 CO 0.01 0.11 -1.11 0.00 -0.57 0.00 0.00 179.45 177.89 1tum h ARG 128 N 0.17 0.00 0.00 3.15 3.08 -1.19 -3.42 114.38 116.17 1tum h ARG 128 Ca 0.20 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.25 1tum h ARG 128 Cb 0.56 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.61 1tum h ARG 128 CO -0.03 0.09 0.00 -0.11 -1.07 0.00 0.00 179.97 178.85