#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 -1.52 -3.56 3.17 -0.00 -1.26 -4.59 118.16 110.41 1tum n LYS 2 Ca 0.00 -0.44 -0.17 0.00 -0.00 0.00 0.00 58.31 57.69 1tum n LYS 2 Cb 0.00 -1.38 -0.06 0.00 -0.00 0.00 0.00 35.03 33.59 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 -3.05 0.99 -0.15 -1.58 2.20 -1.26 -2.99 119.74 113.91 1tum s LYS 3 Ca 0.34 0.27 -0.24 0.00 -0.36 0.00 0.00 55.97 55.98 1tum s LYS 3 Cb -0.04 0.47 0.06 0.00 -1.51 0.00 0.00 37.83 36.81 1tum s LYS 3 CO 0.39 -0.29 0.60 -0.48 -0.36 0.00 0.00 175.35 175.21 1tum s LEU 4 N -1.07 -0.32 0.35 5.43 -0.00 -0.68 -5.02 118.68 117.37 1tum s LEU 4 Ca -0.10 0.95 0.08 0.00 -0.00 0.00 0.00 54.13 55.05 1tum s LEU 4 Cb -0.01 2.16 -0.03 0.00 -0.00 0.00 0.00 46.19 48.31 1tum s LEU 4 CO 0.09 -0.37 0.24 -1.10 -0.00 0.00 0.00 176.35 175.21 1tum s GLN 5 N -0.35 2.54 -0.17 1.48 1.11 -1.26 -1.39 119.66 121.62 1tum s GLN 5 Ca -0.05 -1.45 -0.00 0.00 0.01 0.00 0.00 55.36 53.86 1tum s GLN 5 Cb -0.03 -2.32 0.04 0.00 -1.01 0.00 0.00 33.01 29.69 1tum s GLN 5 CO 0.04 0.05 -0.05 0.42 0.01 0.00 0.00 175.29 175.75 1tum s ILE 6 N -2.39 1.14 -1.44 1.08 -1.09 0.11 -3.13 121.20 115.47 1tum s ILE 6 Ca 0.41 -0.68 -0.09 0.00 -2.23 0.00 0.00 60.65 58.06 1tum s ILE 6 Cb -0.04 -1.33 0.04 0.00 -1.58 0.00 0.00 42.46 39.56 1tum s ILE 6 CO 0.25 0.11 2.51 0.00 -1.23 0.00 0.00 174.94 176.58 1tum n ALA 7 N 4.86 6.74 -0.09 9.38 0.00 -1.26 -0.95 120.51 139.19 1tum n ALA 7 Ca -0.12 -3.89 0.00 0.00 0.00 0.00 0.00 53.44 49.43 1tum n ALA 7 Cb 0.47 -3.11 0.00 0.00 0.00 0.00 0.00 19.45 16.81 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 3.02 0.00 -2.82 0.00 3.14 -1.13 -4.28 118.33 116.26 1tum n VAL 8 Ca 0.64 0.50 -0.05 0.00 -2.96 0.00 0.00 64.34 62.47 1tum n VAL 8 Cb 0.27 -1.41 0.01 0.00 -1.06 0.00 0.00 33.84 31.65 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 1.90 -2.55 3.22 7.55 0.00 -1.04 -4.55 105.19 109.73 1tum n GLY 9 Ca 0.00 0.90 -0.34 0.00 0.00 0.00 0.00 46.02 46.58 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 0.17 0.00 -3.58 -0.61 5.41 -1.24 -4.46 119.36 115.05 1tum n ILE 10 Ca 0.06 -0.24 -0.27 0.00 1.00 0.00 0.00 62.75 63.30 1tum n ILE 10 Cb 0.27 -0.43 -0.10 0.00 -0.71 0.00 0.00 39.64 38.66 1tum n ILE 10 CO 0.00 0.00 0.00 2.30 0.00 0.00 0.00 176.55 178.85 1tum n ILE 11 N -3.89 0.22 -2.97 1.39 -5.35 -1.26 -1.51 119.36 105.99 1tum n ILE 11 Ca 0.01 -4.18 -0.36 0.00 -0.27 0.00 0.00 62.75 57.95 1tum n ILE 11 Cb 0.63 -1.92 -0.06 0.00 -1.74 0.00 0.00 39.64 36.54 1tum n ILE 11 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1tum s ARG 12 N -0.85 4.37 0.00 6.28 1.70 -1.15 -2.88 118.95 126.43 1tum s ARG 12 Ca 0.31 1.05 0.00 0.00 -0.47 0.00 0.00 55.73 56.61 1tum s ARG 12 Cb 0.03 -2.80 0.00 0.00 -0.57 0.00 0.00 34.95 31.61 1tum s ARG 12 CO -0.17 0.32 0.00 0.27 -1.08 0.00 0.00 175.30 174.65 1tum n ASN 13 N 0.56 0.00 -0.05 -2.89 6.94 -0.69 -3.72 115.26 115.41 1tum n ASN 13 Ca -0.00 -0.41 -0.12 0.00 -0.02 0.00 0.00 54.58 54.03 1tum n ASN 13 Cb 0.51 0.00 -0.14 0.00 -2.36 0.00 0.00 39.78 37.78 1tum n ASN 13 CO 0.00 0.00 0.00 -0.62 -1.03 0.00 0.00 177.26 175.61 1tum n GLU 14 N 0.00 0.67 0.00 -3.83 -0.58 -1.26 -4.81 120.64 110.83 1tum n GLU 14 Ca 0.00 0.19 0.00 0.00 -0.42 0.00 0.00 57.16 56.93 1tum n GLU 14 Cb 0.10 -1.68 0.00 0.00 -0.57 0.00 0.00 31.44 29.30 1tum n GLU 14 CO 0.00 0.00 0.00 -1.71 -0.48 0.00 0.00 177.13 174.94 1tum n ASN 15 N -3.03 0.00 -1.89 1.62 2.85 -1.26 -4.86 115.26 108.69 1tum n ASN 15 Ca -0.26 0.00 -0.04 0.00 -0.11 0.00 0.00 54.58 54.17 1tum n ASN 15 Cb 1.08 0.37 0.04 0.00 1.24 0.00 0.00 39.78 42.51 1tum n ASN 15 CO 0.00 0.00 0.00 -3.20 -2.11 0.00 0.00 177.26 171.95 1tum n ASN 16 N -2.28 -1.16 -4.49 1.20 5.15 -1.26 -4.73 115.26 107.69 1tum n ASN 16 Ca 0.00 -1.99 -0.43 0.00 -0.60 0.00 0.00 54.58 51.56 1tum n ASN 16 Cb 0.00 0.48 -0.03 0.00 -0.53 0.00 0.00 39.78 39.70 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 0.07 3.46 0.46 1.20 8.01 -1.24 -4.14 118.70 126.53 1tum s GLU 17 Ca 0.05 -1.29 -0.10 0.00 0.01 0.00 0.00 54.97 53.64 1tum s GLU 17 Cb 0.24 -4.83 -0.06 0.00 -4.31 0.00 0.00 34.13 25.17 1tum s GLU 17 CO -0.07 -1.92 0.83 0.96 0.01 0.00 0.00 175.26 175.07 1tum s ILE 18 N 3.78 4.78 -0.11 -1.63 -4.36 -1.22 -1.70 121.20 120.74 1tum s ILE 18 Ca 0.34 0.62 -0.02 0.00 -0.26 0.00 0.00 60.65 61.33 1tum s ILE 18 Cb -0.06 -3.78 -0.03 0.00 1.25 0.00 0.00 42.46 39.83 1tum s ILE 18 CO -0.04 -0.70 2.57 0.33 0.24 0.00 0.00 174.94 177.35 1tum n PHE 19 N -1.75 0.47 -2.45 1.37 7.35 -1.14 -0.52 117.46 120.79 1tum n PHE 19 Ca 0.03 -1.43 -0.31 0.00 -0.76 0.00 0.00 57.45 54.97 1tum n PHE 19 Cb 0.54 -1.01 -0.02 0.00 0.35 0.00 0.00 39.48 39.34 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 -0.38 4.65 -0.96 -2.13 1.10 -1.16 -2.73 121.20 119.58 1tum s ILE 20 Ca 0.32 0.95 -0.24 0.00 -0.51 0.00 0.00 60.65 61.18 1tum s ILE 20 Cb 0.18 -3.75 -0.02 0.00 0.15 0.00 0.00 42.46 39.02 1tum s ILE 20 CO -0.03 -0.72 1.79 0.28 -2.11 0.00 0.00 174.94 174.15 1tum s THR 21 N -2.65 3.61 -1.23 4.00 -1.32 -1.26 -1.11 115.64 115.68 1tum s THR 21 Ca 0.56 -0.56 -0.12 0.00 -1.21 0.00 0.00 61.69 60.36 1tum s THR 21 Cb -0.10 -4.38 0.18 0.00 -1.51 0.00 0.00 72.50 66.68 1tum s THR 21 CO 0.36 -1.27 1.59 -1.14 -2.21 0.00 0.00 174.62 171.94 1tum n ARG 22 N 8.82 3.50 -3.10 7.08 3.00 -1.26 -4.26 116.66 130.45 1tum n ARG 22 Ca 0.38 -3.77 -0.27 0.00 -0.00 0.00 0.00 57.85 54.19 1tum n ARG 22 Cb 0.48 -2.97 0.02 0.00 0.00 0.00 0.00 32.46 30.00 1tum n ARG 22 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 177.63 180.52 1tum n ARG 23 N 4.75 -1.38 -0.22 -0.14 1.85 -1.25 -4.76 116.66 115.51 1tum n ARG 23 Ca 0.37 0.93 -0.03 0.00 -1.00 0.00 0.00 57.85 58.11 1tum n ARG 23 Cb 0.40 -1.57 0.03 0.00 -1.05 0.00 0.00 32.46 30.27 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 1.49 0.10 -3.03 2.89 0.00 -1.96 -3.41 119.26 115.34 1tum h ALA 24 Ca -0.46 0.20 -0.01 0.00 0.00 0.00 0.00 54.91 54.64 1tum h ALA 24 Cb 1.08 0.73 0.00 0.00 0.00 0.00 0.00 17.79 19.60 1tum h ALA 24 CO 0.21 -0.60 0.01 0.00 0.00 0.00 0.00 179.25 178.86 1tum n ALA 25 N -3.17 -0.03 -2.68 0.00 0.00 -1.26 -4.99 120.51 108.38 1tum n ALA 25 Ca 0.06 -0.04 -0.42 0.00 0.00 0.00 0.00 53.44 53.04 1tum n ALA 25 Cb 0.36 -0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.78 1tum n ALA 25 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1tum s ASP 26 N -1.11 7.31 0.00 0.00 1.01 -1.26 -4.89 116.67 117.72 1tum s ASP 26 Ca 0.02 1.65 0.00 0.00 0.71 0.00 0.00 52.55 54.93 1tum s ASP 26 Cb -0.00 -2.57 0.00 0.00 1.01 0.00 0.00 42.92 41.36 1tum s ASP 26 CO 0.01 -0.34 0.00 0.00 0.21 0.00 0.00 175.17 175.05 1tum n ALA 27 N 4.27 2.49 -1.54 5.23 0.00 -1.26 -4.98 120.51 124.71 1tum n ALA 27 Ca 0.07 0.00 -0.17 0.00 0.00 0.00 0.00 53.44 53.34 1tum n ALA 27 Cb 0.50 0.39 -0.07 0.00 0.00 0.00 0.00 19.45 20.27 1tum n ALA 27 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.50 179.08 1tum n HIS 28 N -2.57 -0.22 -0.03 0.00 -0.00 -1.26 -4.72 115.22 106.41 1tum n HIS 28 Ca 0.00 0.00 -0.05 0.00 0.46 0.00 0.00 57.72 58.13 1tum n HIS 28 Cb 0.39 -3.07 -0.03 0.00 -0.12 0.00 0.00 29.99 27.16 1tum n HIS 28 CO 0.00 0.00 0.00 -1.33 0.46 0.00 0.00 176.34 175.47 1tum n MET 29 N -2.18 0.15 -0.21 1.57 2.81 -1.26 -5.13 117.12 112.87 1tum n MET 29 Ca -0.17 0.04 0.03 0.00 -1.81 0.00 0.00 57.70 55.78 1tum n MET 29 Cb 0.57 -1.08 -0.01 0.00 -0.71 0.00 0.00 33.22 31.99 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 -2.74 -0.54 -0.39 3.04 0.00 -1.26 -4.89 120.51 113.73 1tum n ALA 30 Ca -0.11 0.07 0.00 0.00 0.00 0.00 0.00 53.44 53.40 1tum n ALA 30 Cb 0.61 -0.19 0.00 0.00 0.00 0.00 0.00 19.45 19.88 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 -1.16 0.00 -2.03 0.00 5.15 -1.15 -4.87 115.26 111.20 1tum n ASN 31 Ca 0.00 0.00 -0.14 0.00 -0.60 0.00 0.00 54.58 53.84 1tum n ASN 31 Cb 0.10 -0.18 -0.12 0.00 -0.53 0.00 0.00 39.78 39.05 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 1.95 -3.84 1.20 0.00 -1.14 -3.85 118.16 110.48 1tum n LYS 32 Ca 0.00 -1.17 -0.30 0.00 0.00 0.00 0.00 58.31 56.84 1tum n LYS 32 Cb 0.00 -1.89 -0.11 0.00 0.00 0.00 0.00 35.03 33.04 1tum n LYS 32 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 1tum n LEU 33 N 1.95 3.31 0.00 3.14 4.77 -0.55 -3.91 117.00 125.71 1tum n LEU 33 Ca 0.38 -5.20 0.00 0.00 -0.03 0.00 0.00 56.01 51.16 1tum n LEU 33 Cb 0.78 -0.83 0.00 0.00 -2.33 0.00 0.00 43.42 41.03 1tum n LEU 33 CO 0.16 1.72 0.00 1.21 -1.33 0.00 0.00 177.39 179.15 1tum n GLU 34 N 2.01 1.64 -3.68 3.23 2.13 -1.26 -3.73 120.64 120.98 1tum n GLU 34 Ca 0.20 0.00 -0.11 0.00 0.66 0.00 0.00 57.16 57.91 1tum n GLU 34 Cb 0.35 0.00 -0.12 0.00 0.27 0.00 0.00 31.44 31.95 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 0.29 -0.55 -0.69 4.31 0.40 -1.26 -4.85 117.98 115.63 1tum s PHE 35 Ca 0.00 1.16 -0.25 0.00 -0.60 0.00 0.00 56.93 57.23 1tum s PHE 35 Cb 0.00 0.15 -0.13 0.00 0.51 0.00 0.00 43.02 43.55 1tum s PHE 35 CO 0.00 -0.36 2.42 -0.35 0.70 0.00 0.00 175.22 177.63 1tum n PRO 36 N 4.84 0.70 0.00 0.24 -0.04 -1.26 -4.89 135.00 134.58 1tum n PRO 36 Ca -0.15 -0.43 0.00 0.00 -0.04 0.00 0.00 63.50 62.88 1tum n PRO 36 Cb 0.52 -3.36 0.00 0.00 -0.04 0.00 0.00 33.50 30.62 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 6.41 -2.44 0.00 0.55 0.00 -1.26 -4.02 105.19 104.42 1tum n GLY 37 Ca 0.45 -0.74 0.00 0.00 0.00 0.00 0.00 46.02 45.73 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 0.98 2.19 -0.02 0.00 -1.26 -4.04 105.19 103.04 1tum n GLY 38 Ca 0.00 -0.05 -0.04 0.00 0.00 0.00 0.00 46.02 45.93 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 -3.02 -2.77 1.61 3.00 -1.26 -4.70 118.16 111.02 1tum n LYS 39 Ca 0.00 2.44 -0.41 0.00 -0.00 0.00 0.00 58.31 60.35 1tum n LYS 39 Cb 0.00 -3.63 -0.04 0.00 0.00 0.00 0.00 35.03 31.36 1tum n LYS 39 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 177.40 175.90 1tum s ILE 40 N -0.43 4.54 0.00 3.15 -1.16 -1.19 -4.52 121.20 121.60 1tum s ILE 40 Ca -0.18 2.00 0.00 0.00 -0.51 0.00 0.00 60.65 61.96 1tum s ILE 40 Cb 0.01 -4.29 0.00 0.00 0.61 0.00 0.00 42.46 38.79 1tum s ILE 40 CO 0.50 0.32 0.00 -1.84 -2.81 0.00 0.00 174.94 171.11 1tum n GLU 41 N 2.82 0.00 -0.71 3.50 0.28 -1.26 -4.54 120.64 120.73 1tum n GLU 41 Ca 0.02 0.00 -0.32 0.00 -0.16 0.00 0.00 57.16 56.70 1tum n GLU 41 Cb 0.49 0.00 0.16 0.00 1.43 0.00 0.00 31.44 33.52 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 -0.35 -0.83 0.00 3.44 2.81 -1.26 -4.49 117.12 116.44 1tum n MET 42 Ca 0.00 -0.20 0.00 0.00 -1.81 0.00 0.00 57.70 55.69 1tum n MET 42 Cb 0.00 -1.96 0.00 0.00 -0.71 0.00 0.00 33.22 30.55 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 1.30 2.68 0.55 3.03 0.00 -1.26 -4.12 105.19 107.37 1tum n GLY 43 Ca 0.06 0.12 -0.02 0.00 0.00 0.00 0.00 46.02 46.19 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 14.00 0.00 -4.00 1.61 0.00 -1.26 -5.01 120.64 125.98 1tum n GLU 44 Ca 0.00 -0.25 -0.14 0.00 0.00 0.00 0.00 57.16 56.78 1tum n GLU 44 Cb 0.00 0.16 -0.14 0.00 0.00 0.00 0.00 31.44 31.46 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 0.18 0.40 3.84 2.01 -1.26 -5.00 115.64 115.82 1tum s THR 45 Ca 0.00 -0.10 0.19 0.00 0.31 0.00 0.00 61.69 62.09 1tum s THR 45 Cb 0.00 -0.16 0.19 0.00 0.01 0.00 0.00 72.50 72.54 1tum s THR 45 CO 0.00 0.05 1.55 -0.65 -0.69 0.00 0.00 174.62 174.88 1tum h PRO 46 N 6.09 0.00 0.00 4.92 0.11 -1.97 0.84 132.00 141.99 1tum h PRO 46 Ca -0.26 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.85 1tum h PRO 46 Cb 1.20 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.31 1tum h PRO 46 CO 0.51 0.00 0.00 0.39 -0.21 0.00 0.00 178.00 178.69 1tum n GLU 47 N -2.49 0.00 -0.47 1.05 1.02 -1.26 -1.45 120.64 117.04 1tum n GLU 47 Ca -0.01 0.00 0.39 0.00 -0.02 0.00 0.00 57.16 57.52 1tum n GLU 47 Cb 0.43 -0.29 0.70 0.00 -0.02 0.00 0.00 31.44 32.25 1tum n GLU 47 CO 0.00 0.00 0.00 1.96 1.18 0.00 0.00 177.13 180.27 1tum h GLN 48 N 0.00 0.08 0.54 3.49 4.20 -1.90 0.39 115.11 121.91 1tum h GLN 48 Ca 0.00 -0.00 -0.03 0.00 0.06 0.00 0.00 58.65 58.68 1tum h GLN 48 Cb 0.00 -0.02 0.01 0.00 0.30 0.00 0.00 27.48 27.77 1tum h GLN 48 CO 0.00 0.05 -0.26 0.00 -0.67 0.00 0.00 178.83 177.96 1tum h ALA 49 N 1.41 -0.91 -0.02 3.87 0.00 -0.95 -0.35 119.26 122.31 1tum h ALA 49 Ca 0.76 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 55.51 1tum h ALA 49 Cb 2.68 0.28 -0.00 0.00 0.00 0.00 0.00 17.79 20.74 1tum h ALA 49 CO -0.21 -0.85 -0.01 -0.24 0.00 0.00 0.00 179.25 177.94 1tum h VAL 50 N -0.93 1.36 -0.59 0.00 3.04 0.06 0.24 116.25 119.42 1tum h VAL 50 Ca -0.07 -1.07 0.08 0.00 -1.01 0.00 0.00 66.70 64.62 1tum h VAL 50 Cb 0.55 2.04 -0.06 0.00 -2.01 0.00 0.00 31.29 31.81 1tum h VAL 50 CO 0.12 0.28 0.25 1.62 -1.01 0.00 0.00 177.57 178.84 1tum h VAL 51 N -0.40 0.84 -0.23 1.51 3.04 -0.42 1.02 116.25 121.61 1tum h VAL 51 Ca 0.00 -0.16 -0.17 0.00 -1.01 0.00 0.00 66.70 65.37 1tum h VAL 51 Cb 0.47 0.33 -0.00 0.00 -2.01 0.00 0.00 31.29 30.08 1tum h VAL 51 CO 0.00 0.08 -0.53 0.03 -1.01 0.00 0.00 177.57 176.15 1tum h ARG 52 N 0.46 0.66 0.00 4.17 2.47 -1.06 -1.16 114.38 119.93 1tum h ARG 52 Ca 0.29 -0.41 0.00 0.00 -1.26 0.00 0.00 59.98 58.60 1tum h ARG 52 Cb 0.30 0.04 0.00 0.00 -1.65 0.00 0.00 29.97 28.67 1tum h ARG 52 CO -0.26 1.02 0.00 0.39 0.56 0.00 0.00 179.97 181.69 1tum n GLU 53 N -3.98 0.19 -0.05 0.04 -0.58 0.07 -1.44 120.64 114.89 1tum n GLU 53 Ca -0.03 0.44 -0.00 0.00 -0.42 0.00 0.00 57.16 57.15 1tum n GLU 53 Cb 0.60 -1.88 -0.00 0.00 -0.57 0.00 0.00 31.44 29.60 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 0.37 -4.62 -0.00 0.22 -3.23 115.31 108.05 1tum h LEU 54 Ca 0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 57.88 57.86 1tum h LEU 54 Cb 0.32 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 40.99 1tum h LEU 54 CO 0.00 0.50 -0.18 0.06 -0.00 0.00 0.00 178.44 178.83 1tum h GLN 55 N -1.00 -0.48 -0.22 1.13 3.07 -1.29 -2.03 115.11 114.29 1tum h GLN 55 Ca -0.00 0.03 0.06 0.00 0.09 0.00 0.00 58.65 58.84 1tum h GLN 55 Cb 0.01 0.11 -0.01 0.00 0.08 0.00 0.00 27.48 27.67 1tum h GLN 55 CO 0.00 -0.25 0.67 1.05 0.09 0.00 0.00 178.83 180.39 1tum h GLU 56 N -0.60 0.00 0.00 0.06 -0.00 -1.43 -3.20 114.58 109.41 1tum h GLU 56 Ca -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.31 1tum h GLU 56 Cb 0.44 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.19 1tum h GLU 56 CO 0.08 0.00 0.00 0.39 -0.00 0.00 0.00 179.01 179.48 1tum n GLU 57 N -2.97 0.00 0.00 1.06 1.02 -0.77 -4.91 120.64 114.08 1tum n GLU 57 Ca 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.18 1tum n GLU 57 Cb 0.76 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 32.18 1tum n GLU 57 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 1tum n VAL 58 N 0.00 0.00 0.00 2.62 0.31 -1.21 -5.04 118.33 115.01 1tum n VAL 58 Ca 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 64.34 64.41 1tum n VAL 58 Cb 0.00 -0.25 0.00 0.00 -0.91 0.00 0.00 33.84 32.68 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 2.41 -0.07 0.00 2.92 0.00 -1.21 -5.02 105.19 104.23 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 0.00 -0.61 -6.64 -1.26 -5.04 119.36 105.80 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 -1.29 0.00 0.00 -1.44 0.00 0.00 39.64 36.91 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 -0.07 7.28 -1.04 -1.26 -4.84 114.28 114.35 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 -0.12 0.00 0.00 -1.82 0.00 0.00 70.33 68.39 1tum n THR 61 CO 0.00 0.00 0.00 -0.81 -0.64 0.00 0.00 175.07 173.62 1tum n PRO 62 N -2.16 -1.69 0.00 -2.82 -0.04 -1.26 -4.84 135.00 122.19 1tum n PRO 62 Ca 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 1tum n PRO 62 Cb 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.46 1tum n PRO 62 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1tum n GLN 63 N -1.82 0.00 -4.04 0.54 10.64 0.95 -4.27 117.38 119.39 1tum n GLN 63 Ca 0.00 0.00 -0.32 0.00 -1.83 0.00 0.00 57.00 54.85 1tum n GLN 63 Cb 0.00 0.00 -0.03 0.00 -0.86 0.00 0.00 30.24 29.35 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 0.00 -1.53 -1.10 2.61 -0.00 -1.26 -1.24 115.22 112.70 1tum n HIS 64 Ca 0.00 0.54 -0.36 0.00 0.46 0.00 0.00 57.72 58.36 1tum n HIS 64 Cb 0.00 -3.27 0.06 0.00 -0.12 0.00 0.00 29.99 26.66 1tum n HIS 64 CO 0.00 0.00 0.00 1.97 0.46 0.00 0.00 176.34 178.77 1tum n PHE 65 N -4.54 -2.64 -3.76 1.57 -1.74 -1.26 -4.15 117.46 100.94 1tum n PHE 65 Ca -0.25 0.23 -0.13 0.00 -0.56 0.00 0.00 57.45 56.74 1tum n PHE 65 Cb 0.65 -1.70 -0.11 0.00 1.52 0.00 0.00 39.48 39.84 1tum n PHE 65 CO 0.00 0.00 0.00 -1.12 -0.56 0.00 0.00 176.76 175.08 1tum s SER 66 N -1.34 -0.34 0.01 5.98 0.01 0.27 -4.85 113.70 113.43 1tum s SER 66 Ca 0.55 0.64 -0.06 0.00 1.31 0.00 0.00 55.95 58.39 1tum s SER 66 Cb -0.30 0.66 -0.03 0.00 0.21 0.00 0.00 66.02 66.56 1tum s SER 66 CO 0.69 -0.14 0.91 0.25 0.41 0.00 0.00 173.24 175.36 1tum h LEU 67 N 5.50 -0.18 0.00 2.44 6.46 -1.80 2.22 115.31 129.96 1tum h LEU 67 Ca -0.27 0.01 0.00 0.00 -0.12 0.00 0.00 57.88 57.50 1tum h LEU 67 Cb 1.19 0.05 0.00 0.00 -0.73 0.00 0.00 40.66 41.16 1tum h LEU 67 CO 0.30 -0.11 0.00 0.33 -0.62 0.00 0.00 178.44 178.34 1tum n PHE 68 N -2.67 0.00 0.00 1.25 -0.00 -1.26 -3.49 117.46 111.29 1tum n PHE 68 Ca -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.42 1tum n PHE 68 Cb 0.08 0.00 0.00 0.00 -0.00 0.00 0.00 39.48 39.56 1tum n PHE 68 CO 0.00 0.00 0.00 0.39 -0.00 0.00 0.00 176.76 177.15 1tum n GLU 69 N 0.00 -1.57 -1.72 -4.13 1.02 -1.26 -5.12 120.64 107.86 1tum n GLU 69 Ca 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 57.16 57.12 1tum n GLU 69 Cb 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 31.44 31.43 1tum n GLU 69 CO 0.00 0.00 0.00 0.36 1.18 0.00 0.00 177.13 178.67 1tum n LYS 70 N -0.89 0.26 -3.76 3.49 2.85 -1.26 -3.52 118.16 115.32 1tum n LYS 70 Ca 0.00 -0.51 -0.15 0.00 -1.05 0.00 0.00 58.31 56.60 1tum n LYS 70 Cb 0.00 0.64 -0.06 0.00 -0.65 0.00 0.00 35.03 34.96 1tum n LYS 70 CO 0.00 0.00 0.00 1.47 -0.05 0.00 0.00 177.40 178.82 1tum n LEU 71 N 0.00 0.00 -3.15 -5.58 -0.00 -1.26 -4.69 117.00 102.33 1tum n LEU 71 Ca -0.02 -2.50 0.00 0.00 -0.00 0.00 0.00 56.01 53.50 1tum n LEU 71 Cb 0.14 1.34 -0.01 0.00 -0.00 0.00 0.00 43.42 44.90 1tum n LEU 71 CO 0.06 -0.42 0.10 -0.70 -0.00 0.00 0.00 177.39 176.43 1tum s GLU 72 N -3.06 0.85 -0.57 1.47 2.12 -1.26 -3.74 118.70 114.50 1tum s GLU 72 Ca 0.31 -0.36 -0.28 0.00 0.36 0.00 0.00 54.97 55.00 1tum s GLU 72 Cb 0.01 0.08 0.02 0.00 0.26 0.00 0.00 34.13 34.51 1tum s GLU 72 CO 0.22 -1.20 1.31 -0.47 -0.54 0.00 0.00 175.26 174.59 1tum s TYR 73 N 1.72 2.43 -0.30 5.30 6.14 -1.25 -4.97 117.35 126.43 1tum s TYR 73 Ca 0.18 0.43 -0.15 0.00 0.64 0.00 0.00 57.07 58.17 1tum s TYR 73 Cb -0.03 -4.46 -0.03 0.00 0.42 0.00 0.00 41.96 37.86 1tum s TYR 73 CO -0.07 -1.81 0.35 -2.00 0.64 0.00 0.00 175.55 172.66 1tum s GLU 74 N 5.26 3.85 0.49 4.97 2.12 -1.26 -3.56 118.70 130.57 1tum s GLU 74 Ca 0.48 -0.17 0.07 0.00 0.36 0.00 0.00 54.97 55.72 1tum s GLU 74 Cb -0.09 -3.71 0.02 0.00 0.26 0.00 0.00 34.13 30.61 1tum s GLU 74 CO 0.25 -0.36 0.49 -0.06 -0.54 0.00 0.00 175.26 175.04 1tum s PHE 75 N 2.02 2.13 0.11 5.30 0.08 -0.82 -4.99 117.98 121.81 1tum s PHE 75 Ca 0.13 -0.64 -0.32 0.00 0.12 0.00 0.00 56.93 56.22 1tum s PHE 75 Cb -0.16 -2.12 -0.13 0.00 -0.57 0.00 0.00 43.02 40.04 1tum s PHE 75 CO 0.11 -0.47 1.53 -1.35 -0.10 0.00 0.00 175.22 174.93 1tum h PRO 76 N 0.73 -0.57 -1.44 0.24 0.10 -2.04 -3.14 132.00 125.89 1tum h PRO 76 Ca -0.37 0.04 -0.54 0.00 0.10 0.00 0.00 66.00 65.22 1tum h PRO 76 Cb 1.28 0.13 -0.42 0.00 0.10 0.00 0.00 31.00 32.10 1tum h PRO 76 CO 0.53 -0.38 -0.83 -0.25 0.10 0.00 0.00 178.00 177.17 1tum n ASP 77 N -5.30 3.96 -3.28 -2.05 9.92 -1.26 -4.72 116.55 113.83 1tum n ASP 77 Ca -0.06 -3.49 -0.14 0.00 -0.53 0.00 0.00 54.79 50.56 1tum n ASP 77 Cb 0.37 -0.48 -0.06 0.00 -0.64 0.00 0.00 41.12 40.31 1tum n ASP 77 CO 0.00 0.00 0.00 -0.13 0.13 0.00 0.00 177.20 177.20 1tum s ARG 78 N -3.44 0.75 -0.67 -1.24 1.81 -1.19 -1.56 118.95 113.41 1tum s ARG 78 Ca 0.43 -0.93 -0.21 0.00 -1.72 0.00 0.00 55.73 53.30 1tum s ARG 78 Cb 0.41 -0.60 0.09 0.00 -0.45 0.00 0.00 34.95 34.40 1tum s ARG 78 CO -0.14 -1.23 0.91 -1.01 -0.68 0.00 0.00 175.30 173.15 1tum s HIS 79 N 1.28 2.83 0.32 -0.53 3.76 -1.16 -1.94 115.29 119.85 1tum s HIS 79 Ca 0.20 -0.78 0.09 0.00 -0.15 0.00 0.00 55.06 54.41 1tum s HIS 79 Cb -0.10 -4.21 -0.05 0.00 1.11 0.00 0.00 32.58 29.33 1tum s HIS 79 CO -0.05 -1.52 0.07 0.42 -0.85 0.00 0.00 174.74 172.80 1tum s ILE 80 N 3.47 3.05 -0.06 0.60 1.09 -1.23 -1.68 121.20 126.43 1tum s ILE 80 Ca 0.20 -1.83 -0.17 0.00 -1.10 0.00 0.00 60.65 57.76 1tum s ILE 80 Cb -0.17 -2.89 0.03 0.00 -1.06 0.00 0.00 42.46 38.37 1tum s ILE 80 CO 0.06 -0.24 0.38 -0.89 -0.10 0.00 0.00 174.94 174.16 1tum s THR 81 N -2.42 0.03 -0.47 2.92 2.01 -0.49 -3.82 115.64 113.41 1tum s THR 81 Ca 0.35 -0.28 0.06 0.00 0.31 0.00 0.00 61.69 62.13 1tum s THR 81 Cb -0.03 -0.65 0.22 0.00 0.01 0.00 0.00 72.50 72.05 1tum s THR 81 CO 0.21 -0.15 0.51 -0.11 -0.69 0.00 0.00 174.62 174.38 1tum n LEU 82 N 1.69 0.90 -4.62 4.42 7.94 -1.25 0.09 117.00 126.17 1tum n LEU 82 Ca -0.19 -4.79 -0.58 0.00 -1.11 0.00 0.00 56.01 49.34 1tum n LEU 82 Cb 0.56 0.24 -0.08 0.00 0.53 0.00 0.00 43.42 44.68 1tum n LEU 82 CO 0.20 1.98 1.43 0.79 -1.11 0.00 0.00 177.39 180.67 1tum n TRP 83 N 1.77 1.83 -2.95 1.96 7.02 -0.13 -4.37 117.44 122.57 1tum n TRP 83 Ca 0.25 0.61 -0.44 0.00 -1.02 0.00 0.00 57.50 56.90 1tum n TRP 83 Cb 0.48 -2.42 0.00 0.00 -2.42 0.00 0.00 31.31 26.95 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 6.19 4.30 -2.42 -5.99 3.01 -1.23 -2.48 117.46 118.85 1tum n PHE 84 Ca 0.33 -3.30 -0.38 0.00 1.01 0.00 0.00 57.45 55.11 1tum n PHE 84 Cb 0.10 -1.88 -0.03 0.00 -0.01 0.00 0.00 39.48 37.66 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 -0.09 2.44 0.07 1.38 0.52 -1.25 -4.32 118.94 117.69 1tum s TRP 85 Ca 0.37 -0.74 -0.31 0.00 0.02 0.00 0.00 56.10 55.44 1tum s TRP 85 Cb -0.01 -4.52 -0.07 0.00 -1.15 0.00 0.00 33.47 27.72 1tum s TRP 85 CO -0.01 -1.73 1.42 -0.51 0.02 0.00 0.00 176.95 176.14 1tum s LEU 86 N 6.40 4.35 0.50 2.99 2.01 0.75 -3.60 118.68 132.08 1tum s LEU 86 Ca 0.56 2.27 0.05 0.00 0.01 0.00 0.00 54.13 57.03 1tum s LEU 86 Cb 0.01 -3.58 0.00 0.00 0.01 0.00 0.00 46.19 42.64 1tum s LEU 86 CO 0.03 -0.69 0.29 0.68 1.01 0.00 0.00 176.35 177.66 1tum s VAL 87 N 1.65 1.82 0.00 -1.59 -7.23 -0.57 0.93 120.40 115.41 1tum s VAL 87 Ca 0.65 -1.60 0.00 0.00 -1.81 0.00 0.00 61.98 59.22 1tum s VAL 87 Cb -0.35 -2.42 0.00 0.00 0.56 0.00 0.00 36.38 34.16 1tum s VAL 87 CO 0.29 0.00 0.54 -0.62 -0.31 0.00 0.00 175.10 175.00 1tum n GLU 88 N -1.55 0.00 -2.74 4.82 1.02 -0.37 -2.92 120.64 118.90 1tum n GLU 88 Ca -0.04 -0.14 -0.08 0.00 -0.02 0.00 0.00 57.16 56.88 1tum n GLU 88 Cb 0.64 -0.07 0.07 0.00 -0.02 0.00 0.00 31.44 32.07 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 0.89 -1.94 3.49 -4.01 -1.09 -4.74 116.66 109.26 1tum n ARG 89 Ca 0.00 -1.80 -0.30 0.00 -1.04 0.00 0.00 57.85 54.71 1tum n ARG 89 Cb 0.53 -1.17 0.04 0.00 -3.04 0.00 0.00 32.46 28.82 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 0.43 3.31 0.15 2.89 -2.14 -1.26 -0.04 118.94 122.28 1tum s TRP 90 Ca 0.26 1.00 -0.18 0.00 2.66 0.00 0.00 56.10 59.83 1tum s TRP 90 Cb 0.26 -3.04 -0.07 0.00 -3.10 0.00 0.00 33.47 27.53 1tum s TRP 90 CO -0.13 -1.15 0.62 -1.83 -2.66 0.00 0.00 176.95 171.80 1tum s GLU 91 N -5.32 4.16 0.00 3.25 4.04 -1.26 -4.76 118.70 118.81 1tum s GLU 91 Ca 0.58 0.72 0.00 0.00 0.04 0.00 0.00 54.97 56.31 1tum s GLU 91 Cb -0.11 -3.04 0.00 0.00 0.02 0.00 0.00 34.13 31.01 1tum s GLU 91 CO 0.51 0.51 0.00 0.41 -1.84 0.00 0.00 175.26 174.85 1tum n GLY 92 N 1.12 0.15 3.83 -3.83 0.00 -1.26 -4.41 105.19 100.80 1tum n GLY 92 Ca -0.06 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.74 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 2.68 0.00 1.61 -1.05 -1.26 -5.13 118.70 115.55 1tum s GLU 93 Ca 0.00 -1.32 0.00 0.00 -0.15 0.00 0.00 54.97 53.50 1tum s GLU 93 Cb 0.00 -2.44 0.00 0.00 -0.44 0.00 0.00 34.13 31.25 1tum s GLU 93 CO 0.00 0.11 0.00 -0.35 0.95 0.00 0.00 175.26 175.97 1tum n PRO 94 N -1.33 0.87 0.00 -4.83 -0.04 -1.26 -4.80 135.00 123.61 1tum n PRO 94 Ca -0.02 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.44 1tum n PRO 94 Cb 0.60 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 34.06 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 -0.39 0.00 -1.00 0.54 4.27 -1.26 -4.56 117.44 115.04 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 0.76 3.58 -1.67 0.00 -1.26 -4.50 105.19 102.10 1tum n GLY 96 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 1tum n GLY 96 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1tum s LYS 97 N -0.00 3.48 0.00 1.61 0.00 -1.26 -4.03 119.74 119.54 1tum s LYS 97 Ca 0.00 0.47 0.00 0.00 0.00 0.00 0.00 55.97 56.44 1tum s LYS 97 Cb 0.00 -4.04 0.00 0.00 0.00 0.00 0.00 37.83 33.79 1tum s LYS 97 CO 0.00 -1.71 0.00 0.39 0.00 0.00 0.00 175.35 174.03 1tum n GLU 98 N 8.38 0.00 -0.79 1.78 -0.58 -1.26 -4.19 120.64 123.97 1tum n GLU 98 Ca 0.12 0.00 0.02 0.00 -0.42 0.00 0.00 57.16 56.88 1tum n GLU 98 Cb 0.49 -0.41 0.31 0.00 -0.57 0.00 0.00 31.44 31.26 1tum n GLU 98 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1tum n GLY 99 N 0.04 3.71 3.89 0.62 0.00 -1.26 -4.94 105.19 107.25 1tum n GLY 99 Ca 0.00 -1.01 -0.35 0.00 0.00 0.00 0.00 46.02 44.66 1tum n GLY 99 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1tum s GLN 100 N -2.91 3.43 0.51 1.61 2.00 -1.26 -4.97 119.66 118.07 1tum s GLN 100 Ca 0.50 -0.24 0.19 0.00 -2.00 0.00 0.00 55.36 53.81 1tum s GLN 100 Cb 0.40 -3.13 1.27 0.00 0.80 0.00 0.00 33.01 32.35 1tum s GLN 100 CO 0.12 0.72 2.06 -1.35 -0.50 0.00 0.00 175.29 176.34 1tum h PRO 101 N 4.34 0.08 -4.46 1.67 0.11 -1.92 -3.43 132.00 128.39 1tum h PRO 101 Ca -0.52 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.59 1tum h PRO 101 Cb 1.21 -0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.30 1tum h PRO 101 CO 0.64 0.05 -0.68 0.41 -0.21 0.00 0.00 178.00 178.21 1tum n GLY 102 N -1.58 -4.01 3.13 -0.55 0.00 -1.26 -4.95 105.19 95.98 1tum n GLY 102 Ca 0.04 0.04 -0.12 0.00 0.00 0.00 0.00 46.02 45.98 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 -0.41 0.28 -0.19 1.61 -1.05 -0.27 -4.84 118.70 113.84 1tum s GLU 103 Ca 0.00 0.52 -0.40 0.00 -0.15 0.00 0.00 54.97 54.94 1tum s GLU 103 Cb 0.00 -0.00 -0.17 0.00 -0.44 0.00 0.00 34.13 33.52 1tum s GLU 103 CO 0.00 -0.12 1.55 0.91 0.95 0.00 0.00 175.26 178.56 1tum n TRP 104 N 3.75 1.74 -3.94 4.83 8.01 -1.23 -2.96 117.44 127.63 1tum n TRP 104 Ca -0.20 0.71 -0.34 0.00 -1.31 0.00 0.00 57.50 56.35 1tum n TRP 104 Cb 0.55 -2.36 -0.14 0.00 -2.01 0.00 0.00 31.31 27.36 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 2.33 2.49 -1.54 -0.99 1.75 0.32 -4.87 119.30 118.78 1tum s MET 105 Ca 0.95 -1.22 -0.11 0.00 -1.25 0.00 0.00 55.69 54.06 1tum s MET 105 Cb -1.13 -3.10 -0.05 0.00 2.84 0.00 0.00 34.83 33.39 1tum s MET 105 CO 0.62 -0.57 2.71 0.45 -0.65 0.00 0.00 175.02 177.59 1tum n SER 106 N 4.61 7.13 0.11 1.11 2.88 -1.26 -3.43 113.62 124.77 1tum n SER 106 Ca -0.14 -2.64 -0.24 0.00 -1.33 0.00 0.00 58.87 54.52 1tum n SER 106 Cb 0.44 -1.57 -0.15 0.00 -0.75 0.00 0.00 64.21 62.18 1tum n SER 106 CO 0.00 0.00 0.00 0.17 -1.23 0.00 0.00 175.04 173.98 1tum h LEU 107 N 8.02 0.73 -1.32 2.46 8.10 -1.95 -3.50 115.31 127.85 1tum h LEU 107 Ca 0.77 -0.93 0.00 0.00 0.11 0.00 0.00 57.88 57.83 1tum h LEU 107 Cb 0.39 -0.24 0.00 0.00 -0.44 0.00 0.00 40.66 40.37 1tum h LEU 107 CO 1.81 1.73 -0.47 0.52 -4.11 0.00 0.00 178.44 177.92 1tum n VAL 108 N -3.70 -7.69 -3.31 0.15 0.31 -1.26 -4.77 118.33 98.06 1tum n VAL 108 Ca -0.20 1.67 -0.21 0.00 -0.01 0.00 0.00 64.34 65.59 1tum n VAL 108 Cb 1.07 -3.84 0.02 0.00 -0.91 0.00 0.00 33.84 30.18 1tum n VAL 108 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1tum n GLY 109 N 0.93 -0.22 3.02 2.92 0.00 -1.26 -4.82 105.19 105.75 1tum n GLY 109 Ca 0.00 0.72 -0.24 0.00 0.00 0.00 0.00 46.02 46.50 1tum n GLY 109 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 1tum n LEU 110 N 0.39 -2.18 0.00 0.99 0.00 -1.22 -4.89 117.00 110.09 1tum n LEU 110 Ca -0.04 -0.15 0.00 0.00 0.00 0.00 0.00 56.01 55.82 1tum n LEU 110 Cb 0.57 -0.68 0.00 0.00 0.00 0.00 0.00 43.42 43.30 1tum n LEU 110 CO 0.35 -2.77 0.00 -3.20 0.00 0.00 0.00 177.39 171.77 1tum n ASN 111 N 0.78 0.00 0.00 1.96 2.85 -1.26 -4.15 115.26 115.44 1tum n ASN 111 Ca 0.01 -1.00 0.00 0.00 -0.11 0.00 0.00 54.58 53.48 1tum n ASN 111 Cb 0.47 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.49 1tum n ASN 111 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1tum n ALA 112 N 0.00 0.00 -0.04 5.20 0.00 -1.26 -4.71 120.51 119.70 1tum n ALA 112 Ca 0.00 0.00 0.24 0.00 0.00 0.00 0.00 53.44 53.68 1tum n ALA 112 Cb 0.26 0.00 0.69 0.00 0.00 0.00 0.00 19.45 20.40 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 3.58 -1.97 0.30 116.42 118.33 1tum h ASP 113 Ca 0.00 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 1tum h ASP 113 Cb 0.00 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.05 1tum h ASP 113 CO 0.00 0.00 -1.35 0.47 -2.88 0.00 0.00 179.24 175.48 1tum n ASP 114 N -3.72 1.72 -4.85 2.28 9.92 -1.26 -3.85 116.55 116.78 1tum n ASP 114 Ca 0.13 -0.19 -0.35 0.00 -0.53 0.00 0.00 54.79 53.85 1tum n ASP 114 Cb 0.90 1.45 -0.06 0.00 -0.64 0.00 0.00 41.12 42.77 1tum n ASP 114 CO 0.00 0.00 0.00 -0.36 0.13 0.00 0.00 177.20 176.97 1tum s PHE 115 N -2.72 3.62 0.23 1.24 0.40 0.11 -1.48 117.98 119.38 1tum s PHE 115 Ca -0.02 0.98 -0.30 0.00 -0.60 0.00 0.00 56.93 56.98 1tum s PHE 115 Cb 0.08 -2.30 -0.10 0.00 0.51 0.00 0.00 43.02 41.22 1tum s PHE 115 CO 0.53 0.49 1.46 -1.25 0.70 0.00 0.00 175.22 177.14 1tum s PRO 116 N -1.82 4.26 0.58 0.24 0.04 -1.24 -4.79 135.00 132.26 1tum s PRO 116 Ca 0.35 2.31 0.29 0.00 0.04 0.00 0.00 61.00 63.98 1tum s PRO 116 Cb -0.15 -3.12 1.74 0.00 0.04 0.00 0.00 34.50 33.01 1tum s PRO 116 CO 0.18 -0.45 2.23 -1.35 0.04 0.00 0.00 177.00 177.65 1tum h PRO 117 N 5.35 0.00 -0.90 0.56 0.11 -1.94 -2.87 132.00 132.31 1tum h PRO 117 Ca -0.45 0.00 0.24 0.00 0.11 0.00 0.00 66.00 65.89 1tum h PRO 117 Cb 1.22 0.00 -0.16 0.00 0.11 0.00 0.00 31.00 32.16 1tum h PRO 117 CO 0.80 0.02 0.05 0.00 -0.21 0.00 0.00 178.00 178.66 1tum h ALA 118 N 1.98 1.07 -0.80 -0.75 0.00 -2.02 0.69 119.26 119.44 1tum h ALA 118 Ca -0.00 0.29 -0.66 0.00 0.00 0.00 0.00 54.91 54.54 1tum h ALA 118 Cb 0.05 0.50 -0.22 0.00 0.00 0.00 0.00 17.79 18.12 1tum h ALA 118 CO 0.00 -0.51 0.90 0.09 0.00 0.00 0.00 179.25 179.73 1tum n ASN 119 N -5.41 7.13 -0.21 0.00 3.02 -1.08 -4.70 115.26 114.01 1tum n ASN 119 Ca 0.20 -3.51 -0.06 0.00 -0.03 0.00 0.00 54.58 51.18 1tum n ASN 119 Cb 0.66 -1.17 0.04 0.00 -0.61 0.00 0.00 39.78 38.70 1tum n ASN 119 CO 0.00 0.00 0.00 -0.33 -2.62 0.00 0.00 177.26 174.31 1tum h GLU 120 N 3.25 0.78 -0.69 3.52 5.08 0.22 -1.22 114.58 125.51 1tum h GLU 120 Ca 0.51 -0.05 0.15 0.00 -1.00 0.00 0.00 59.36 58.97 1tum h GLU 120 Cb 0.36 -0.18 -0.04 0.00 0.50 0.00 0.00 28.75 29.39 1tum h GLU 120 CO 1.19 0.51 0.47 -1.35 -1.00 0.00 0.00 179.01 178.83 1tum h PRO 121 N 0.80 0.28 0.00 2.33 0.11 -1.84 -0.64 132.00 133.03 1tum h PRO 121 Ca 0.22 -0.02 -0.36 0.00 0.11 0.00 0.00 66.00 65.95 1tum h PRO 121 Cb -0.09 -0.06 -0.07 0.00 0.11 0.00 0.00 31.00 30.89 1tum h PRO 121 CO -0.05 0.18 -2.35 0.28 -0.21 0.00 0.00 178.00 175.86 1tum n VAL 122 N -4.44 1.36 0.26 3.15 0.31 -1.12 -4.26 118.33 113.58 1tum n VAL 122 Ca 0.13 -0.62 0.10 0.00 -0.01 0.00 0.00 64.34 63.94 1tum n VAL 122 Cb 0.56 -1.08 0.69 0.00 -0.91 0.00 0.00 33.84 33.10 1tum n VAL 122 CO 0.00 0.00 0.00 0.40 -1.32 0.00 0.00 176.83 175.91 1tum h ILE 123 N 0.00 0.84 -0.75 2.52 5.03 -1.09 0.78 117.51 124.84 1tum h ILE 123 Ca -0.53 -0.28 0.13 0.00 -0.12 0.00 0.00 64.86 64.06 1tum h ILE 123 Cb 1.94 1.16 -0.05 0.00 -3.03 0.00 0.00 36.82 36.84 1tum h ILE 123 CO -0.05 0.07 0.50 0.00 -0.68 0.00 0.00 178.15 178.00 1tum h ALA 124 N 1.92 1.98 0.22 1.87 0.00 -1.29 -0.99 119.26 122.96 1tum h ALA 124 Ca -0.00 -0.00 -0.29 0.00 0.00 0.00 0.00 54.91 54.62 1tum h ALA 124 Cb 0.15 -0.10 0.03 0.00 0.00 0.00 0.00 17.79 17.88 1tum h ALA 124 CO 0.01 -0.16 -1.26 0.87 0.00 0.00 0.00 179.25 178.71 1tum h LYS 125 N 0.52 0.46 0.00 0.00 1.79 -1.07 -3.15 116.57 115.12 1tum h LYS 125 Ca 0.36 -0.78 -0.00 0.00 -2.18 0.00 0.00 60.65 58.05 1tum h LYS 125 Cb 0.69 0.29 -0.00 0.00 -1.58 0.00 0.00 32.23 31.63 1tum h LYS 125 CO -0.13 1.38 -0.00 -0.07 -1.08 0.00 0.00 179.45 179.54 1tum h LEU 126 N -0.04 0.00 -0.83 2.94 4.07 -0.95 0.18 115.31 120.68 1tum h LEU 126 Ca -0.22 0.00 0.06 0.00 0.08 0.00 0.00 57.88 57.80 1tum h LEU 126 Cb 1.99 0.00 -0.06 0.00 1.08 0.00 0.00 40.66 43.67 1tum h LEU 126 CO 0.23 0.00 0.51 0.11 -1.08 0.00 0.00 178.44 178.22 1tum h LYS 127 N 0.00 0.92 0.00 1.13 1.57 -1.17 0.26 116.57 119.28 1tum h LYS 127 Ca -0.00 -0.06 0.00 0.00 -1.87 0.00 0.00 60.65 58.72 1tum h LYS 127 Cb 0.02 -0.21 0.00 0.00 0.08 0.00 0.00 32.23 32.12 1tum h LYS 127 CO 0.00 0.61 0.00 0.00 -0.57 0.00 0.00 179.45 179.49 1tum h ARG 128 N 0.95 0.00 0.00 3.15 3.08 -0.80 -3.42 114.38 117.34 1tum h ARG 128 Ca 0.36 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.41 1tum h ARG 128 Cb 0.15 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.20 1tum h ARG 128 CO -0.16 0.00 0.00 -0.11 -1.07 0.00 0.00 179.97 178.63