#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1tum s LYS 2 N 0.00 1.60 0.02 3.17 0.00 -1.26 -5.08 119.74 118.19 1tum s LYS 2 Ca 0.00 -1.35 -0.08 0.00 0.00 0.00 0.00 55.97 54.55 1tum s LYS 2 Cb 0.00 0.46 -0.00 0.00 0.00 0.00 0.00 37.83 38.29 1tum s LYS 2 CO 0.00 -0.66 0.15 0.21 0.00 0.00 0.00 175.35 175.05 1tum s LYS 3 N -3.84 0.58 -0.03 1.78 2.20 -1.26 -2.40 119.74 116.77 1tum s LYS 3 Ca 0.24 -0.56 -0.28 0.00 -0.36 0.00 0.00 55.97 55.02 1tum s LYS 3 Cb -0.00 0.24 0.06 0.00 -1.51 0.00 0.00 37.83 36.62 1tum s LYS 3 CO 0.11 -0.15 0.61 -0.48 -0.36 0.00 0.00 175.35 175.08 1tum s LEU 4 N -1.79 -0.40 0.28 5.43 -0.00 -0.80 -5.00 118.68 116.40 1tum s LEU 4 Ca -0.09 0.55 0.10 0.00 -0.00 0.00 0.00 54.13 54.69 1tum s LEU 4 Cb -0.04 2.33 -0.05 0.00 -0.00 0.00 0.00 46.19 48.43 1tum s LEU 4 CO -0.02 -0.61 -0.16 -1.10 -0.00 0.00 0.00 176.35 174.47 1tum s GLN 5 N -1.44 1.65 -0.20 1.48 1.11 -1.26 -0.26 119.66 120.75 1tum s GLN 5 Ca -0.10 -1.79 0.01 0.00 0.01 0.00 0.00 55.36 53.49 1tum s GLN 5 Cb -0.01 -1.61 0.04 0.00 -1.01 0.00 0.00 33.01 30.42 1tum s GLN 5 CO 0.07 0.24 -0.10 0.42 0.01 0.00 0.00 175.29 175.93 1tum s ILE 6 N -2.64 1.63 -1.45 1.08 1.01 -0.96 -2.70 121.20 117.16 1tum s ILE 6 Ca 0.30 -0.98 -0.10 0.00 0.00 0.00 0.00 60.65 59.87 1tum s ILE 6 Cb -0.02 -1.70 0.04 0.00 0.01 0.00 0.00 42.46 40.79 1tum s ILE 6 CO 0.14 0.18 2.44 0.00 0.00 0.00 0.00 174.94 177.71 1tum n ALA 7 N 4.69 6.48 -0.96 9.38 0.00 -1.26 -0.12 120.51 138.73 1tum n ALA 7 Ca -0.15 -3.89 0.00 0.00 0.00 0.00 0.00 53.44 49.40 1tum n ALA 7 Cb 0.47 -3.21 0.00 0.00 0.00 0.00 0.00 19.45 16.71 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 3.50 0.00 -1.88 0.00 3.14 -1.07 -4.34 118.33 117.67 1tum n VAL 8 Ca 0.61 0.06 -0.01 0.00 -2.96 0.00 0.00 64.34 62.04 1tum n VAL 8 Cb 0.30 -0.14 0.00 0.00 -1.06 0.00 0.00 33.84 32.94 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 2.36 -2.26 3.22 7.55 0.00 -1.00 -4.51 105.19 110.54 1tum n GLY 9 Ca 0.00 0.11 -0.34 0.00 0.00 0.00 0.00 46.02 45.79 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 -0.06 0.00 -3.40 -0.61 5.41 -1.24 -4.49 119.36 114.97 1tum n ILE 10 Ca 0.02 -0.24 -0.27 0.00 1.00 0.00 0.00 62.75 63.26 1tum n ILE 10 Cb 0.06 -0.47 -0.10 0.00 -0.71 0.00 0.00 39.64 38.42 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 -4.21 -0.82 -2.86 1.39 -5.35 -1.26 -1.69 119.36 104.55 1tum n ILE 11 Ca 0.00 -3.68 -0.40 0.00 -0.27 0.00 0.00 62.75 58.40 1tum n ILE 11 Cb 0.65 -1.76 -0.05 0.00 -1.74 0.00 0.00 39.64 36.74 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 -0.33 4.67 0.00 6.28 1.70 -1.10 -2.93 118.95 127.23 1tum s ARG 12 Ca 0.33 1.30 0.00 0.00 -0.47 0.00 0.00 55.73 56.89 1tum s ARG 12 Cb 0.06 -3.31 0.00 0.00 -0.57 0.00 0.00 34.95 31.13 1tum s ARG 12 CO -0.18 0.43 0.00 0.27 -1.08 0.00 0.00 175.30 174.74 1tum n ASN 13 N 2.04 0.00 -0.04 -2.89 0.23 -0.08 -3.83 115.26 110.68 1tum n ASN 13 Ca -0.02 -1.00 -0.12 0.00 -0.53 0.00 0.00 54.58 52.91 1tum n ASN 13 Cb 0.49 0.00 -0.14 0.00 -2.08 0.00 0.00 39.78 38.04 1tum n ASN 13 CO 0.00 0.00 0.00 1.21 -0.93 0.00 0.00 177.26 177.54 1tum n GLU 14 N 0.00 0.67 0.00 -3.83 2.13 -1.26 -4.80 120.64 113.55 1tum n GLU 14 Ca 0.00 0.22 0.00 0.00 0.66 0.00 0.00 57.16 58.04 1tum n GLU 14 Cb 0.26 -1.70 0.00 0.00 0.27 0.00 0.00 31.44 30.26 1tum n GLU 14 CO 0.00 0.00 0.00 -1.71 -0.41 0.00 0.00 177.13 175.01 1tum n ASN 15 N -3.08 0.00 -2.15 4.31 2.85 -1.26 -4.85 115.26 111.08 1tum n ASN 15 Ca -0.25 0.00 -0.03 0.00 -0.11 0.00 0.00 54.58 54.19 1tum n ASN 15 Cb 1.07 0.34 0.07 0.00 1.24 0.00 0.00 39.78 42.50 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 -2.24 -1.23 -4.44 1.20 5.15 -1.26 -4.89 115.26 107.55 1tum n ASN 16 Ca 0.00 -2.04 -0.43 0.00 -0.60 0.00 0.00 54.58 51.51 1tum n ASN 16 Cb 0.00 0.54 -0.04 0.00 -0.53 0.00 0.00 39.78 39.74 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 0.09 3.12 0.25 1.20 8.01 -1.26 -4.05 118.70 126.07 1tum s GLU 17 Ca 0.06 -0.88 -0.11 0.00 0.01 0.00 0.00 54.97 54.05 1tum s GLU 17 Cb 0.30 -4.20 -0.08 0.00 -4.31 0.00 0.00 34.13 25.85 1tum s GLU 17 CO -0.09 -1.64 0.60 0.96 0.01 0.00 0.00 175.26 175.11 1tum s ILE 18 N 3.55 4.85 -0.11 -1.63 -0.00 -1.16 -0.91 121.20 125.81 1tum s ILE 18 Ca 0.20 0.62 -0.01 0.00 -0.00 0.00 0.00 60.65 61.46 1tum s ILE 18 Cb -0.18 -3.62 0.02 0.00 -0.00 0.00 0.00 42.46 38.68 1tum s ILE 18 CO 0.11 -0.09 2.27 0.33 -0.00 0.00 0.00 174.94 177.56 1tum n PHE 19 N -0.16 0.48 -2.32 1.37 7.35 -1.15 0.11 117.46 123.14 1tum n PHE 19 Ca 0.01 -1.37 -0.31 0.00 -0.76 0.00 0.00 57.45 55.02 1tum n PHE 19 Cb 0.53 -0.82 -0.02 0.00 0.35 0.00 0.00 39.48 39.52 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 -0.56 4.63 -0.69 -2.13 1.10 -0.65 -1.05 121.20 121.84 1tum s ILE 20 Ca 0.20 1.01 -0.26 0.00 -0.51 0.00 0.00 60.65 61.09 1tum s ILE 20 Cb 0.13 -3.77 -0.07 0.00 0.15 0.00 0.00 42.46 38.90 1tum s ILE 20 CO -0.01 -0.80 2.19 0.28 -2.11 0.00 0.00 174.94 174.48 1tum s THR 21 N -2.75 3.18 -1.02 4.00 -1.32 -1.26 -0.81 115.64 115.66 1tum s THR 21 Ca 0.56 -0.04 -0.05 0.00 -1.21 0.00 0.00 61.69 60.95 1tum s THR 21 Cb -0.10 -3.44 0.26 0.00 -1.51 0.00 0.00 72.50 67.71 1tum s THR 21 CO 0.38 -0.42 1.01 -1.14 -2.21 0.00 0.00 174.62 172.24 1tum n ARG 22 N 8.96 3.23 -2.09 7.08 3.00 -1.26 -4.19 116.66 131.40 1tum n ARG 22 Ca 0.37 -4.48 -0.09 0.00 -0.00 0.00 0.00 57.85 53.64 1tum n ARG 22 Cb 0.49 -2.48 0.01 0.00 0.00 0.00 0.00 32.46 30.48 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 2.36 -0.48 -0.31 -0.14 1.85 -1.26 -4.69 116.66 113.99 1tum n ARG 23 Ca 0.23 0.31 0.07 0.00 -1.00 0.00 0.00 57.85 57.47 1tum n ARG 23 Cb 0.38 -0.55 0.17 0.00 -1.05 0.00 0.00 32.46 31.41 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 0.74 0.79 -2.20 2.89 0.00 -1.97 -3.38 119.26 116.13 1tum h ALA 24 Ca -0.16 0.32 -0.47 0.00 0.00 0.00 0.00 54.91 54.60 1tum h ALA 24 Cb 0.38 0.60 0.01 0.00 0.00 0.00 0.00 17.79 18.77 1tum h ALA 24 CO 0.07 -0.45 0.35 0.00 0.00 0.00 0.00 179.25 179.22 1tum s ALA 25 N -6.16 3.09 -0.23 0.00 0.00 -1.26 -4.94 121.76 112.27 1tum s ALA 25 Ca -0.14 0.16 -0.28 0.00 0.00 0.00 0.00 51.96 51.70 1tum s ALA 25 Cb 0.25 -3.08 -0.04 0.00 0.00 0.00 0.00 23.12 20.25 1tum s ALA 25 CO 0.77 -0.18 2.06 -0.51 0.00 0.00 0.00 175.76 177.89 1tum s ASP 26 N -3.01 5.68 0.06 0.00 1.01 -1.26 -4.96 116.67 114.19 1tum s ASP 26 Ca 0.58 1.77 -0.00 0.00 0.71 0.00 0.00 52.55 55.61 1tum s ASP 26 Cb -0.10 -2.52 -0.04 0.00 1.01 0.00 0.00 42.92 41.27 1tum s ASP 26 CO 0.30 -1.80 0.21 0.00 0.21 0.00 0.00 175.17 174.09 1tum s ALA 27 N 7.53 4.01 -0.31 5.23 0.00 -1.26 -4.98 121.76 131.97 1tum s ALA 27 Ca 0.93 -0.84 0.24 0.00 0.00 0.00 0.00 51.96 52.29 1tum s ALA 27 Cb -0.30 -1.83 0.51 0.00 0.00 0.00 0.00 23.12 21.49 1tum s ALA 27 CO 0.35 0.83 1.67 1.25 0.00 0.00 0.00 175.76 179.85 1tum h HIS 28 N 3.09 0.00 -3.43 0.00 2.76 -2.01 -3.45 115.15 112.11 1tum h HIS 28 Ca -0.45 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 57.72 1tum h HIS 28 Cb 1.16 0.00 0.00 0.00 1.55 0.00 0.00 27.41 30.12 1tum h HIS 28 CO 0.61 0.05 0.00 -1.33 -1.30 0.00 0.00 177.93 175.96 1tum n MET 29 N -3.12 1.48 -0.43 5.26 2.81 -1.26 -5.06 117.12 116.80 1tum n MET 29 Ca 0.03 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 55.92 1tum n MET 29 Cb 0.51 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 33.02 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 1.87 -0.73 3.04 0.00 -1.26 -4.89 120.51 115.53 1tum n ALA 30 Ca 0.00 -0.15 0.08 0.00 0.00 0.00 0.00 53.44 53.37 1tum n ALA 30 Cb 0.00 -0.07 0.38 0.00 0.00 0.00 0.00 19.45 19.76 1tum n ALA 30 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1tum n ASN 31 N 0.00 5.23 -1.54 0.00 3.02 -1.24 -4.13 115.26 116.60 1tum n ASN 31 Ca 0.00 -2.67 -0.03 0.00 -0.03 0.00 0.00 54.58 51.85 1tum n ASN 31 Cb 0.53 -0.63 0.01 0.00 -0.61 0.00 0.00 39.78 39.07 1tum n ASN 31 CO 0.00 0.00 0.00 1.17 -2.62 0.00 0.00 177.26 175.81 1tum n LYS 32 N 0.90 1.13 -3.56 3.52 4.81 -1.21 -3.34 118.16 120.41 1tum n LYS 32 Ca 0.27 -0.25 -0.41 0.00 -0.87 0.00 0.00 58.31 57.05 1tum n LYS 32 Cb 1.04 -1.10 -0.07 0.00 0.02 0.00 0.00 35.03 34.92 1tum n LYS 32 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 1tum s LEU 33 N -0.29 5.83 0.00 3.14 1.43 -0.97 -4.10 118.68 123.72 1tum s LEU 33 Ca 0.05 -2.65 0.00 0.00 -1.03 0.00 0.00 54.13 50.50 1tum s LEU 33 Cb 0.04 -2.00 0.00 0.00 0.03 0.00 0.00 46.19 44.26 1tum s LEU 33 CO -0.00 -0.49 0.00 1.21 0.23 0.00 0.00 176.35 177.30 1tum n GLU 34 N 3.88 0.00 -3.66 1.70 2.13 -1.26 -3.81 120.64 119.62 1tum n GLU 34 Ca 0.07 0.00 -0.09 0.00 0.66 0.00 0.00 57.16 57.80 1tum n GLU 34 Cb 0.41 0.00 -0.08 0.00 0.27 0.00 0.00 31.44 32.04 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 2.16 -0.87 -0.85 4.31 0.08 -1.26 -4.85 117.98 116.70 1tum s PHE 35 Ca 0.00 1.81 -0.26 0.00 0.12 0.00 0.00 56.93 58.60 1tum s PHE 35 Cb 0.00 0.46 -0.15 0.00 -0.57 0.00 0.00 43.02 42.76 1tum s PHE 35 CO 0.00 -0.44 2.32 -1.25 -0.10 0.00 0.00 175.22 175.75 1tum s PRO 36 N 1.32 1.59 0.00 0.24 0.04 -1.26 -4.81 135.00 132.13 1tum s PRO 36 Ca -0.08 0.26 0.00 0.00 0.04 0.00 0.00 61.00 61.22 1tum s PRO 36 Cb -0.06 -4.84 0.00 0.00 0.04 0.00 0.00 34.50 29.64 1tum s PRO 36 CO -0.14 -4.57 0.00 0.41 0.04 0.00 0.00 177.00 172.74 1tum n GLY 37 N 6.70 -2.54 0.00 0.56 0.00 -1.26 -3.99 105.19 104.66 1tum n GLY 37 Ca 0.45 -0.86 0.00 0.00 0.00 0.00 0.00 46.02 45.61 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 0.36 1.97 -0.02 0.00 -1.26 -3.76 105.19 102.48 1tum n GLY 38 Ca 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 46.00 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 -2.44 -2.80 1.61 3.00 -1.26 -4.67 118.16 111.61 1tum n LYS 39 Ca 0.00 2.06 -0.41 0.00 -0.00 0.00 0.00 58.31 59.96 1tum n LYS 39 Cb 0.00 -2.99 -0.04 0.00 0.00 0.00 0.00 35.03 32.00 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 -0.33 4.74 0.00 3.15 -1.16 -1.10 -4.40 121.20 122.10 1tum s ILE 40 Ca -0.12 1.92 0.00 0.00 -0.51 0.00 0.00 60.65 61.95 1tum s ILE 40 Cb 0.01 -4.26 0.00 0.00 0.61 0.00 0.00 42.46 38.82 1tum s ILE 40 CO 0.31 0.26 0.00 -1.84 -2.81 0.00 0.00 174.94 170.86 1tum n GLU 41 N 3.33 0.00 -0.76 3.50 0.28 -1.26 -4.59 120.64 121.13 1tum n GLU 41 Ca 0.03 0.00 -0.33 0.00 -0.16 0.00 0.00 57.16 56.70 1tum n GLU 41 Cb 0.50 0.00 0.13 0.00 1.43 0.00 0.00 31.44 33.51 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 -0.39 -0.54 0.00 3.44 2.81 -1.26 -4.42 117.12 116.76 1tum n MET 42 Ca 0.00 -0.12 0.00 0.00 -1.81 0.00 0.00 57.70 55.77 1tum n MET 42 Cb 0.00 -1.87 0.00 0.00 -0.71 0.00 0.00 33.22 30.64 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 1.48 3.46 0.53 3.03 0.00 -1.26 -3.58 105.19 108.85 1tum n GLY 43 Ca 0.06 0.20 -0.02 0.00 0.00 0.00 0.00 46.02 46.26 1tum n GLY 43 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1tum n GLU 44 N 14.00 0.00 -3.68 1.61 -0.58 -1.26 -5.00 120.64 125.73 1tum n GLU 44 Ca 0.00 -0.28 -0.14 0.00 -0.42 0.00 0.00 57.16 56.32 1tum n GLU 44 Cb 0.00 0.25 -0.08 0.00 -0.57 0.00 0.00 31.44 31.04 1tum n GLU 44 CO 0.00 0.00 0.00 0.99 -0.48 0.00 0.00 177.13 177.64 1tum s THR 45 N 0.00 0.01 0.28 2.62 2.01 -1.26 -5.01 115.64 114.30 1tum s THR 45 Ca 0.00 -0.11 0.12 0.00 0.31 0.00 0.00 61.69 62.01 1tum s THR 45 Cb 0.00 -0.75 0.12 0.00 0.01 0.00 0.00 72.50 71.88 1tum s THR 45 CO 0.00 -0.06 1.27 -0.65 -0.69 0.00 0.00 174.62 174.48 1tum h PRO 46 N 4.52 0.00 0.00 4.92 0.11 -1.97 -0.02 132.00 139.56 1tum h PRO 46 Ca -0.28 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.83 1tum h PRO 46 Cb 1.17 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.28 1tum h PRO 46 CO 0.28 0.00 0.00 0.39 -0.21 0.00 0.00 178.00 178.46 1tum n GLU 47 N -2.20 0.00 0.05 1.05 1.02 -1.26 -1.56 120.64 117.74 1tum n GLU 47 Ca -0.01 0.36 0.15 0.00 -0.02 0.00 0.00 57.16 57.65 1tum n GLU 47 Cb 0.50 -0.90 0.63 0.00 -0.02 0.00 0.00 31.44 31.65 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 0.10 0.44 3.49 4.20 -1.81 0.42 115.11 121.95 1tum h GLN 48 Ca 0.00 -0.01 -0.02 0.00 0.06 0.00 0.00 58.65 58.68 1tum h GLN 48 Cb 0.00 -0.02 0.00 0.00 0.30 0.00 0.00 27.48 27.76 1tum h GLN 48 CO 0.00 0.06 -0.21 0.00 -0.67 0.00 0.00 178.83 178.01 1tum h ALA 49 N 1.79 -0.80 -0.09 3.87 0.00 -1.06 -0.49 119.26 122.48 1tum h ALA 49 Ca 0.19 -0.13 -0.02 0.00 0.00 0.00 0.00 54.91 54.95 1tum h ALA 49 Cb 0.64 0.23 -0.00 0.00 0.00 0.00 0.00 17.79 18.65 1tum h ALA 49 CO -0.02 -0.76 -0.03 -0.24 0.00 0.00 0.00 179.25 178.20 1tum h VAL 50 N -0.84 1.31 -0.80 0.00 3.04 -1.02 0.10 116.25 118.04 1tum h VAL 50 Ca -0.06 -1.01 0.08 0.00 -1.01 0.00 0.00 66.70 64.71 1tum h VAL 50 Cb 0.46 1.79 -0.07 0.00 -2.01 0.00 0.00 31.29 31.46 1tum h VAL 50 CO 0.10 0.28 0.46 1.62 -1.01 0.00 0.00 177.57 179.03 1tum h VAL 51 N -0.16 0.94 0.00 1.51 3.04 -0.29 1.05 116.25 122.34 1tum h VAL 51 Ca 0.02 -0.27 -0.18 0.00 -1.01 0.00 0.00 66.70 65.26 1tum h VAL 51 Cb 0.46 0.07 -0.03 0.00 -2.01 0.00 0.00 31.29 29.78 1tum h VAL 51 CO 0.01 0.15 -0.86 0.03 -1.01 0.00 0.00 177.57 175.88 1tum h ARG 52 N 0.80 0.00 0.00 4.17 2.47 -1.04 -2.13 114.38 118.66 1tum h ARG 52 Ca 0.38 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 59.10 1tum h ARG 52 Cb 0.30 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.62 1tum h ARG 52 CO -0.23 0.86 0.00 0.39 0.56 0.00 0.00 179.97 181.56 1tum n GLU 53 N -3.48 0.09 -0.06 0.04 -0.58 0.36 -1.99 120.64 115.02 1tum n GLU 53 Ca -0.00 0.18 -0.04 0.00 -0.42 0.00 0.00 57.16 56.88 1tum n GLU 53 Cb 0.83 -1.63 -0.04 0.00 -0.57 0.00 0.00 31.44 30.03 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 -0.53 -4.62 -0.00 0.17 -3.31 115.31 107.02 1tum h LEU 54 Ca 0.00 -0.28 -0.07 0.00 -0.00 0.00 0.00 57.88 57.53 1tum h LEU 54 Cb 0.47 0.00 -0.02 0.00 -0.00 0.00 0.00 40.66 41.11 1tum h LEU 54 CO 0.00 0.65 0.07 0.06 -0.00 0.00 0.00 178.44 179.22 1tum h GLN 55 N -1.00 0.90 -0.11 1.13 3.07 -1.48 -2.89 115.11 114.73 1tum h GLN 55 Ca -0.00 -0.25 0.03 0.00 0.09 0.00 0.00 58.65 58.52 1tum h GLN 55 Cb 0.29 -0.10 -0.00 0.00 0.08 0.00 0.00 27.48 27.74 1tum h GLN 55 CO -0.00 0.88 0.14 1.05 0.09 0.00 0.00 178.83 180.99 1tum h GLU 56 N 0.78 0.00 0.00 0.06 -0.00 -1.57 -3.21 114.58 110.64 1tum h GLU 56 Ca 0.16 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.52 1tum h GLU 56 Cb 0.43 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.18 1tum h GLU 56 CO 0.01 0.00 0.00 0.39 -0.00 0.00 0.00 179.01 179.41 1tum n GLU 57 N -3.65 0.00 0.00 1.06 1.02 -1.09 -4.88 120.64 113.10 1tum n GLU 57 Ca -0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 1tum n GLU 57 Cb 0.25 -0.34 0.00 0.00 -0.02 0.00 0.00 31.44 31.32 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 -0.36 0.00 0.00 2.62 0.31 -1.24 -5.04 118.33 114.62 1tum n VAL 58 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 1tum n VAL 58 Cb 0.00 -0.01 0.00 0.00 -0.91 0.00 0.00 33.84 32.92 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 2.50 0.00 0.00 2.92 0.00 -1.21 -5.04 105.19 104.36 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 0.00 -0.61 -6.64 -1.26 -5.07 119.36 105.78 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 -1.24 0.00 0.00 -1.44 0.00 0.00 39.64 36.96 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 -0.05 7.28 -1.04 -1.26 -4.83 114.28 114.38 1tum n THR 61 Ca 0.00 0.00 -0.06 0.00 -2.04 0.00 0.00 64.05 61.95 1tum n THR 61 Cb 0.00 -0.22 0.06 0.00 -1.82 0.00 0.00 70.33 68.35 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 -2.37 -2.43 0.00 -2.82 -0.04 -1.26 -4.83 135.00 121.25 1tum n PRO 62 Ca 0.00 -0.28 0.00 0.00 -0.04 0.00 0.00 63.50 63.18 1tum n PRO 62 Cb 0.00 -0.38 0.00 0.00 -0.04 0.00 0.00 33.50 33.08 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 -2.66 0.00 -3.61 0.54 10.64 0.19 -4.19 117.38 118.29 1tum n GLN 63 Ca 0.03 0.00 -0.23 0.00 -1.83 0.00 0.00 57.00 54.97 1tum n GLN 63 Cb 0.12 0.00 0.01 0.00 -0.86 0.00 0.00 30.24 29.50 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 -2.34 -2.25 2.61 -0.00 -1.26 -0.64 115.22 111.34 1tum n HIS 64 Ca 0.00 0.95 -0.36 0.00 0.46 0.00 0.00 57.72 58.78 1tum n HIS 64 Cb 0.00 -2.83 0.00 0.00 -0.12 0.00 0.00 29.99 27.04 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 -2.71 2.70 -0.02 1.57 -0.71 -1.26 -3.35 117.98 114.20 1tum s PHE 65 Ca 0.08 1.54 -0.05 0.00 -1.04 0.00 0.00 56.93 57.46 1tum s PHE 65 Cb -0.01 -3.32 0.00 0.00 -1.21 0.00 0.00 43.02 38.49 1tum s PHE 65 CO 0.87 -1.59 0.12 0.45 -1.34 0.00 0.00 175.22 173.73 1tum s SER 66 N -1.67 -0.03 0.00 1.98 0.15 0.15 -4.90 113.70 109.38 1tum s SER 66 Ca 0.71 -0.00 -0.03 0.00 0.70 0.00 0.00 55.95 57.32 1tum s SER 66 Cb -0.25 0.23 -0.02 0.00 -1.71 0.00 0.00 66.02 64.27 1tum s SER 66 CO 0.29 -0.20 0.74 0.25 1.20 0.00 0.00 173.24 175.52 1tum h LEU 67 N 5.16 -0.10 0.00 3.45 7.12 -1.82 1.51 115.31 130.63 1tum h LEU 67 Ca -0.28 0.00 0.00 0.00 0.13 0.00 0.00 57.88 57.73 1tum h LEU 67 Cb 1.20 0.03 0.00 0.00 -0.53 0.00 0.00 40.66 41.36 1tum h LEU 67 CO 0.42 -0.05 0.00 0.33 -0.13 0.00 0.00 178.44 179.00 1tum n PHE 68 N -2.44 0.00 0.00 1.25 7.35 -1.26 -3.54 117.46 118.82 1tum n PHE 68 Ca -0.01 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.68 1tum n PHE 68 Cb 0.05 0.00 0.00 0.00 0.35 0.00 0.00 39.48 39.88 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 -3.29 -3.45 -4.13 1.02 -1.26 -5.11 120.64 104.41 1tum n GLU 69 Ca 0.00 0.00 -0.13 0.00 -0.02 0.00 0.00 57.16 57.01 1tum n GLU 69 Cb 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 31.44 31.39 1tum n GLU 69 CO 0.00 0.00 0.00 -1.59 1.18 0.00 0.00 177.13 176.72 1tum s LYS 70 N -2.00 1.23 0.39 3.49 -2.85 -1.26 -2.41 119.74 116.33 1tum s LYS 70 Ca 0.00 -0.34 0.01 0.00 -1.00 0.00 0.00 55.97 54.64 1tum s LYS 70 Cb 0.00 0.57 0.01 0.00 -2.06 0.00 0.00 37.83 36.34 1tum s LYS 70 CO 0.00 -0.51 0.06 1.47 0.10 0.00 0.00 175.35 176.47 1tum n LEU 71 N -0.12 0.00 -3.26 2.77 -0.00 -1.23 -4.90 117.00 110.26 1tum n LEU 71 Ca -0.17 -2.36 -0.07 0.00 -0.00 0.00 0.00 56.01 53.41 1tum n LEU 71 Cb 0.63 0.21 -0.04 0.00 -0.00 0.00 0.00 43.42 44.22 1tum n LEU 71 CO 0.15 -0.37 -0.02 -0.70 -0.00 0.00 0.00 177.39 176.45 1tum s GLU 72 N -3.45 0.76 -0.06 1.47 2.12 -1.26 -3.02 118.70 115.25 1tum s GLU 72 Ca 0.05 -0.56 -0.30 0.00 0.36 0.00 0.00 54.97 54.52 1tum s GLU 72 Cb -0.00 -0.26 -0.02 0.00 0.26 0.00 0.00 34.13 34.10 1tum s GLU 72 CO 0.03 -1.20 1.02 -0.47 -0.54 0.00 0.00 175.26 174.10 1tum s TYR 73 N 1.62 3.54 -0.16 5.30 6.14 -1.17 -4.95 117.35 127.67 1tum s TYR 73 Ca 0.17 1.60 -0.08 0.00 0.64 0.00 0.00 57.07 59.40 1tum s TYR 73 Cb -0.09 -3.19 -0.04 0.00 0.42 0.00 0.00 41.96 39.06 1tum s TYR 73 CO -0.05 -0.25 0.12 -2.00 0.64 0.00 0.00 175.55 174.01 1tum s GLU 74 N 1.65 3.84 0.43 4.97 2.12 -1.26 -2.42 118.70 128.03 1tum s GLU 74 Ca 0.50 -0.22 0.07 0.00 0.36 0.00 0.00 54.97 55.68 1tum s GLU 74 Cb -0.20 -3.28 -0.06 0.00 0.26 0.00 0.00 34.13 30.86 1tum s GLU 74 CO 0.22 0.48 0.10 -0.06 -0.54 0.00 0.00 175.26 175.46 1tum s PHE 75 N -0.17 2.47 0.23 5.30 0.08 -0.62 -4.98 117.98 120.29 1tum s PHE 75 Ca 0.10 -0.67 -0.08 0.00 0.12 0.00 0.00 56.93 56.41 1tum s PHE 75 Cb -0.12 -1.85 0.40 0.00 -0.57 0.00 0.00 43.02 40.88 1tum s PHE 75 CO 0.01 0.28 1.66 -1.35 -0.10 0.00 0.00 175.22 175.71 1tum h PRO 76 N 1.54 0.15 -0.12 0.24 0.11 -2.04 -3.15 132.00 128.73 1tum h PRO 76 Ca -0.43 -0.01 -0.19 0.00 0.11 0.00 0.00 66.00 65.47 1tum h PRO 76 Cb 1.25 -0.03 -0.38 0.00 0.11 0.00 0.00 31.00 31.95 1tum h PRO 76 CO 0.75 0.10 -1.02 -0.40 -0.21 0.00 0.00 178.00 177.22 1tum n ASP 77 N -5.27 1.03 -3.48 -2.05 5.75 -1.26 -4.81 116.55 106.46 1tum n ASP 77 Ca 0.12 -2.01 -0.29 0.00 -0.01 0.00 0.00 54.79 52.61 1tum n ASP 77 Cb 0.43 -0.31 -0.13 0.00 -1.03 0.00 0.00 41.12 40.09 1tum n ASP 77 CO 0.00 0.00 0.00 -0.13 -0.11 0.00 0.00 177.20 176.96 1tum s ARG 78 N -1.09 0.43 -0.91 0.11 3.00 -1.19 -3.19 118.95 116.11 1tum s ARG 78 Ca 0.30 -1.06 -0.23 0.00 0.00 0.00 0.00 55.73 54.74 1tum s ARG 78 Cb 0.35 -1.24 0.06 0.00 0.00 0.00 0.00 34.95 34.13 1tum s ARG 78 CO -0.12 -1.15 1.30 -1.01 0.00 0.00 0.00 175.30 174.32 1tum s HIS 79 N 1.41 2.61 0.35 -0.53 3.76 -1.01 -1.59 115.29 120.28 1tum s HIS 79 Ca 0.15 -0.77 0.04 0.00 -0.15 0.00 0.00 55.06 54.33 1tum s HIS 79 Cb -0.21 -4.56 -0.01 0.00 1.11 0.00 0.00 32.58 28.91 1tum s HIS 79 CO -0.11 -1.85 0.51 0.42 -0.85 0.00 0.00 174.74 172.86 1tum s ILE 80 N 4.58 4.40 0.18 0.60 1.09 -1.02 -1.91 121.20 129.13 1tum s ILE 80 Ca 0.39 -0.81 -0.01 0.00 -1.10 0.00 0.00 60.65 59.11 1tum s ILE 80 Cb -0.04 -3.57 -0.04 0.00 -1.06 0.00 0.00 42.46 37.75 1tum s ILE 80 CO -0.03 -0.28 0.12 -0.89 -0.10 0.00 0.00 174.94 173.76 1tum s THR 81 N -2.25 0.03 -0.45 2.92 2.01 0.64 -3.02 115.64 115.52 1tum s THR 81 Ca 0.43 -1.95 0.07 0.00 0.31 0.00 0.00 61.69 60.55 1tum s THR 81 Cb -0.10 -2.36 0.18 0.00 0.01 0.00 0.00 72.50 70.23 1tum s THR 81 CO 0.33 -0.13 0.62 -0.22 -0.69 0.00 0.00 174.62 174.54 1tum s LEU 82 N -3.12 -1.14 0.13 4.42 2.96 -1.17 -2.26 118.68 118.49 1tum s LEU 82 Ca 0.34 -1.42 -0.32 0.00 -0.22 0.00 0.00 54.13 52.51 1tum s LEU 82 Cb 0.07 1.62 -0.12 0.00 0.50 0.00 0.00 46.19 48.26 1tum s LEU 82 CO 0.09 -0.13 1.77 0.79 -1.32 0.00 0.00 176.35 177.55 1tum n TRP 83 N 3.68 2.56 -3.06 5.38 7.02 0.83 -3.55 117.44 130.30 1tum n TRP 83 Ca 0.15 -0.02 -0.42 0.00 -1.02 0.00 0.00 57.50 56.19 1tum n TRP 83 Cb 0.55 -2.68 0.00 0.00 -2.42 0.00 0.00 31.31 26.76 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 5.00 2.53 -2.27 -5.99 3.01 -1.01 -2.36 117.46 116.37 1tum n PHE 84 Ca 0.18 -2.78 -0.34 0.00 1.01 0.00 0.00 57.45 55.52 1tum n PHE 84 Cb 0.35 -1.23 -0.04 0.00 -0.01 0.00 0.00 39.48 38.55 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 -2.69 2.10 -0.00 1.38 0.52 -1.25 -4.26 118.94 114.74 1tum s TRP 85 Ca 0.32 0.04 -0.30 0.00 0.02 0.00 0.00 56.10 56.17 1tum s TRP 85 Cb 0.05 -4.33 -0.05 0.00 -1.15 0.00 0.00 33.47 27.99 1tum s TRP 85 CO 0.09 -1.88 1.27 -0.51 0.02 0.00 0.00 176.95 175.93 1tum s LEU 86 N 7.81 4.32 0.40 2.99 2.01 0.51 -3.59 118.68 133.13 1tum s LEU 86 Ca 0.59 1.97 0.08 0.00 0.01 0.00 0.00 54.13 56.77 1tum s LEU 86 Cb -0.05 -3.57 -0.04 0.00 0.01 0.00 0.00 46.19 42.55 1tum s LEU 86 CO -0.02 -0.60 0.22 0.68 1.01 0.00 0.00 176.35 177.64 1tum s VAL 87 N 1.94 2.50 0.00 -1.59 -7.23 -0.69 0.31 120.40 115.64 1tum s VAL 87 Ca 0.59 -1.62 0.00 0.00 -1.81 0.00 0.00 61.98 59.14 1tum s VAL 87 Cb -0.28 -2.99 0.00 0.00 0.56 0.00 0.00 36.38 33.66 1tum s VAL 87 CO 0.25 -0.03 0.63 -0.62 -0.31 0.00 0.00 175.10 175.02 1tum n GLU 88 N -1.29 0.00 -2.74 4.82 1.02 0.19 -2.70 120.64 119.94 1tum n GLU 88 Ca -0.00 -0.45 -0.08 0.00 -0.02 0.00 0.00 57.16 56.60 1tum n GLU 88 Cb 0.63 -0.26 0.06 0.00 -0.02 0.00 0.00 31.44 31.85 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 0.83 -1.94 3.49 -4.01 -1.06 -4.63 116.66 109.33 1tum n ARG 89 Ca 0.00 -1.76 -0.30 0.00 -1.04 0.00 0.00 57.85 54.75 1tum n ARG 89 Cb 0.58 -1.34 0.05 0.00 -3.04 0.00 0.00 32.46 28.70 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 0.59 3.30 0.26 2.89 -2.14 -1.26 0.52 118.94 123.10 1tum s TRP 90 Ca 0.29 0.99 -0.27 0.00 2.66 0.00 0.00 56.10 59.77 1tum s TRP 90 Cb 0.24 -3.05 -0.09 0.00 -3.10 0.00 0.00 33.47 27.47 1tum s TRP 90 CO -0.20 -1.17 0.91 -2.00 -2.66 0.00 0.00 176.95 171.83 1tum s GLU 91 N -5.33 4.68 0.00 3.25 2.56 -1.26 -4.75 118.70 117.86 1tum s GLU 91 Ca 0.58 1.35 0.00 0.00 0.00 0.00 0.00 54.97 56.90 1tum s GLU 91 Cb -0.11 -3.07 0.00 0.00 2.00 0.00 0.00 34.13 32.95 1tum s GLU 91 CO 0.51 0.43 0.00 0.41 -0.56 0.00 0.00 175.26 176.04 1tum n GLY 92 N 1.09 0.01 3.91 -1.50 0.00 -1.26 -4.10 105.19 103.34 1tum n GLY 92 Ca -0.01 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.72 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 3.38 0.00 1.61 1.03 -1.26 -5.11 118.70 118.35 1tum s GLU 93 Ca 0.00 -0.52 0.00 0.00 0.03 0.00 0.00 54.97 54.48 1tum s GLU 93 Cb 0.00 -2.98 0.00 0.00 -0.80 0.00 0.00 34.13 30.35 1tum s GLU 93 CO 0.00 0.58 0.00 -0.35 -1.33 0.00 0.00 175.26 174.16 1tum n PRO 94 N 0.02 1.31 0.00 -4.83 -0.04 -1.26 -4.76 135.00 125.44 1tum n PRO 94 Ca -0.06 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.40 1tum n PRO 94 Cb 0.52 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.98 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 -0.25 0.00 0.00 0.54 4.27 -1.26 -4.59 117.44 116.15 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 0.53 3.65 -1.67 0.00 -1.26 -4.89 105.19 101.55 1tum n GLY 96 Ca 0.00 -0.04 -0.59 0.00 0.00 0.00 0.00 46.02 45.38 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 0.00 0.63 0.00 1.61 0.00 -1.26 -4.10 118.16 115.03 1tum n LYS 97 Ca 0.00 0.23 0.00 0.00 -0.00 0.00 0.00 58.31 58.54 1tum n LYS 97 Cb 0.00 -1.82 0.00 0.00 -0.00 0.00 0.00 35.03 33.21 1tum n LYS 97 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.40 175.49 1tum n GLU 98 N 3.62 0.00 -0.19 -1.58 4.07 -1.25 -4.57 120.64 120.74 1tum n GLU 98 Ca 0.25 0.00 0.04 0.00 -0.06 0.00 0.00 57.16 57.39 1tum n GLU 98 Cb 0.08 0.00 0.14 0.00 -0.06 0.00 0.00 31.44 31.60 1tum n GLU 98 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1tum n GLY 99 N 3.67 0.75 3.97 8.31 0.00 -1.26 -4.87 105.19 115.77 1tum n GLY 99 Ca 0.00 -0.32 -0.21 0.00 0.00 0.00 0.00 46.02 45.48 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 -1.63 2.51 0.01 1.61 -2.07 -1.26 -5.02 119.66 113.81 1tum s GLN 100 Ca 0.20 -0.77 -0.24 0.00 -1.82 0.00 0.00 55.36 52.73 1tum s GLN 100 Cb 0.11 -2.47 -0.17 0.00 -1.09 0.00 0.00 33.01 29.39 1tum s GLN 100 CO 0.12 -0.75 1.35 -1.00 -1.32 0.00 0.00 175.29 173.68 1tum h PRO 101 N 0.04 0.13 -4.43 9.60 0.14 -1.94 -3.46 132.00 132.08 1tum h PRO 101 Ca -0.42 -0.06 0.00 0.00 0.14 0.00 0.00 66.00 65.66 1tum h PRO 101 Cb 1.30 -0.00 0.00 0.00 0.14 0.00 0.00 31.00 32.43 1tum h PRO 101 CO 0.52 0.53 -0.97 0.41 0.14 0.00 0.00 178.00 178.63 1tum n GLY 102 N 0.07 -5.48 3.48 1.56 0.00 -1.26 -4.90 105.19 98.65 1tum n GLY 102 Ca -0.07 -0.17 -0.15 0.00 0.00 0.00 0.00 46.02 45.63 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 -0.62 0.84 0.19 1.61 -1.05 0.01 -4.80 118.70 114.88 1tum s GLU 103 Ca 0.00 0.48 -0.32 0.00 -0.15 0.00 0.00 54.97 54.98 1tum s GLU 103 Cb 0.00 0.40 -0.15 0.00 -0.44 0.00 0.00 34.13 33.94 1tum s GLU 103 CO 0.00 -0.19 1.14 0.91 0.95 0.00 0.00 175.26 178.07 1tum n TRP 104 N 1.84 1.28 -3.86 4.83 8.01 -1.23 -1.63 117.44 126.68 1tum n TRP 104 Ca -0.17 0.68 -0.28 0.00 -1.31 0.00 0.00 57.50 56.42 1tum n TRP 104 Cb 0.56 -2.27 -0.16 0.00 -2.01 0.00 0.00 31.31 27.43 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 -0.52 1.25 -1.31 -0.99 1.75 0.31 -4.84 119.30 114.95 1tum s MET 105 Ca 0.71 -0.58 -0.17 0.00 -1.25 0.00 0.00 55.69 54.41 1tum s MET 105 Cb -0.83 -2.13 0.02 0.00 2.84 0.00 0.00 34.83 34.73 1tum s MET 105 CO 0.53 -0.52 2.04 0.45 -0.65 0.00 0.00 175.02 176.87 1tum n SER 106 N 4.88 3.95 -0.02 1.11 2.88 -1.26 -2.96 113.62 122.20 1tum n SER 106 Ca -0.11 -2.83 -0.00 0.00 -1.33 0.00 0.00 58.87 54.60 1tum n SER 106 Cb 0.47 -1.62 -0.00 0.00 -0.75 0.00 0.00 64.21 62.31 1tum n SER 106 CO 0.00 0.00 0.00 0.25 -1.23 0.00 0.00 175.04 174.06 1tum h LEU 107 N 11.63 0.00 0.00 2.46 6.46 -1.96 -3.50 115.31 130.39 1tum h LEU 107 Ca 0.50 0.00 0.00 0.00 -0.12 0.00 0.00 57.88 58.26 1tum h LEU 107 Cb 0.72 0.00 0.00 0.00 -0.73 0.00 0.00 40.66 40.65 1tum h LEU 107 CO 1.74 0.18 0.00 0.52 -0.62 0.00 0.00 178.44 180.26 1tum n VAL 108 N -2.98 0.00 -3.37 1.05 0.31 -1.26 -4.90 118.33 107.18 1tum n VAL 108 Ca -0.00 0.00 -0.27 0.00 -0.01 0.00 0.00 64.34 64.05 1tum n VAL 108 Cb 0.01 0.00 0.03 0.00 -0.91 0.00 0.00 33.84 32.96 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 0.72 -0.07 1.58 2.92 0.00 -1.26 -4.69 105.19 104.39 1tum n GLY 109 Ca 0.00 0.89 -0.19 0.00 0.00 0.00 0.00 46.02 46.72 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 0.17 -2.18 0.00 0.99 4.32 -1.26 -4.90 117.00 114.14 1tum n LEU 110 Ca -0.05 0.26 0.00 0.00 -0.02 0.00 0.00 56.01 56.19 1tum n LEU 110 Cb 0.61 -0.41 0.00 0.00 -1.62 0.00 0.00 43.42 42.00 1tum n LEU 110 CO 0.42 -2.57 0.04 -3.20 -1.22 0.00 0.00 177.39 170.85 1tum n ASN 111 N 1.40 0.14 0.00 -1.43 5.15 -1.26 -3.81 115.26 115.44 1tum n ASN 111 Ca 0.02 -0.49 0.00 0.00 -0.60 0.00 0.00 54.58 53.51 1tum n ASN 111 Cb 0.25 0.24 0.00 0.00 -0.53 0.00 0.00 39.78 39.74 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 -0.24 0.00 0.17 5.20 0.00 -1.26 -4.76 120.51 119.62 1tum n ALA 112 Ca 0.00 0.00 0.08 0.00 0.00 0.00 0.00 53.44 53.52 1tum n ALA 112 Cb 0.06 -0.26 0.09 0.00 0.00 0.00 0.00 19.45 19.34 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 -3.19 116.42 113.10 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 0.23 -0.80 0.47 -1.61 0.00 0.00 179.24 177.53 1tum n ASP 114 N -3.13 0.77 -4.83 2.28 9.92 -1.26 -4.55 116.55 115.77 1tum n ASP 114 Ca 0.03 -0.84 -0.33 0.00 -0.53 0.00 0.00 54.79 53.11 1tum n ASP 114 Cb 0.63 1.03 -0.06 0.00 -0.64 0.00 0.00 41.12 42.08 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 -2.53 3.39 0.62 1.24 0.40 -1.21 -2.30 117.98 117.59 1tum s PHE 115 Ca 0.06 0.28 -0.18 0.00 -0.60 0.00 0.00 56.93 56.49 1tum s PHE 115 Cb 0.12 -1.79 -0.02 0.00 0.51 0.00 0.00 43.02 41.84 1tum s PHE 115 CO 0.66 0.60 1.19 -1.25 0.70 0.00 0.00 175.22 177.11 1tum s PRO 116 N -1.71 2.85 0.54 0.24 0.05 -1.21 -4.85 135.00 130.91 1tum s PRO 116 Ca 0.23 1.75 0.30 0.00 0.05 0.00 0.00 61.00 63.33 1tum s PRO 116 Cb -0.12 -1.92 1.51 0.00 0.05 0.00 0.00 34.50 34.01 1tum s PRO 116 CO 0.14 -1.28 2.08 -1.00 0.05 0.00 0.00 177.00 176.99 1tum h PRO 117 N 0.63 0.00 -0.43 0.56 0.13 -1.93 -3.19 132.00 127.78 1tum h PRO 117 Ca -0.50 0.00 0.06 0.00 -0.87 0.00 0.00 66.00 64.69 1tum h PRO 117 Cb 1.29 0.00 -0.09 0.00 0.13 0.00 0.00 31.00 32.33 1tum h PRO 117 CO 0.54 0.10 -0.50 0.00 -0.23 0.00 0.00 178.00 177.91 1tum h ALA 118 N 1.90 -0.61 -0.29 -0.56 0.00 -2.00 0.25 119.26 117.95 1tum h ALA 118 Ca -0.00 0.03 -0.28 0.00 0.00 0.00 0.00 54.91 54.66 1tum h ALA 118 Cb 0.34 1.03 -0.11 0.00 0.00 0.00 0.00 17.79 19.06 1tum h ALA 118 CO 0.01 -0.96 0.14 0.09 0.00 0.00 0.00 179.25 178.53 1tum n ASN 119 N -5.39 5.97 -0.23 0.00 4.13 -1.20 -4.56 115.26 113.97 1tum n ASN 119 Ca -0.02 -2.85 -0.05 0.00 1.68 0.00 0.00 54.58 53.35 1tum n ASN 119 Cb 0.35 -1.21 0.05 0.00 -1.54 0.00 0.00 39.78 37.43 1tum n ASN 119 CO 0.00 0.00 0.00 -0.33 0.28 0.00 0.00 177.26 177.21 1tum h GLU 120 N 2.20 0.82 -0.89 3.52 5.08 -0.66 -0.05 114.58 124.59 1tum h GLU 120 Ca 0.24 -0.05 0.17 0.00 -1.00 0.00 0.00 59.36 58.72 1tum h GLU 120 Cb 1.02 -0.19 -0.07 0.00 0.50 0.00 0.00 28.75 30.01 1tum h GLU 120 CO 0.53 0.55 0.58 -1.35 -1.00 0.00 0.00 179.01 178.31 1tum h PRO 121 N 0.85 0.56 0.00 2.33 0.11 -1.84 -0.69 132.00 133.33 1tum h PRO 121 Ca 0.25 -0.03 -0.38 0.00 0.11 0.00 0.00 66.00 65.94 1tum h PRO 121 Cb -0.06 -0.13 -0.07 0.00 0.11 0.00 0.00 31.00 30.85 1tum h PRO 121 CO -0.07 0.37 -2.43 0.28 -0.21 0.00 0.00 178.00 175.94 1tum n VAL 122 N -4.56 1.44 0.17 3.15 0.31 -1.12 -4.20 118.33 113.52 1tum n VAL 122 Ca 0.18 -0.61 0.16 0.00 -0.01 0.00 0.00 64.34 64.06 1tum n VAL 122 Cb 0.56 -1.21 0.76 0.00 -0.91 0.00 0.00 33.84 33.03 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 0.64 -0.87 2.52 2.04 -0.87 0.23 117.51 121.20 1tum h ILE 123 Ca -0.56 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 65.30 1tum h ILE 123 Cb 1.95 0.85 -0.04 0.00 -0.74 0.00 0.00 36.82 38.83 1tum h ILE 123 CO -0.06 0.00 0.53 0.00 0.00 0.00 0.00 178.15 178.62 1tum h ALA 124 N 1.81 1.30 0.01 1.87 0.00 -1.29 -1.56 119.26 121.40 1tum h ALA 124 Ca 0.11 -0.09 -0.27 0.00 0.00 0.00 0.00 54.91 54.66 1tum h ALA 124 Cb 0.52 -0.35 0.02 0.00 0.00 0.00 0.00 17.79 17.98 1tum h ALA 124 CO -0.00 0.61 -1.06 0.87 0.00 0.00 0.00 179.25 179.67 1tum h LYS 125 N 1.19 0.69 -0.76 0.00 1.79 -0.77 -3.16 116.57 115.56 1tum h LYS 125 Ca 0.31 -0.76 0.08 0.00 -2.18 0.00 0.00 60.65 58.11 1tum h LYS 125 Cb -0.06 0.22 -0.07 0.00 -1.58 0.00 0.00 32.23 30.74 1tum h LYS 125 CO -0.06 1.33 0.42 -0.07 -1.08 0.00 0.00 179.45 179.99 1tum h LEU 126 N 0.37 0.59 -0.98 2.94 4.07 -0.97 0.17 115.31 121.50 1tum h LEU 126 Ca -0.14 0.05 0.37 0.00 0.08 0.00 0.00 57.88 58.24 1tum h LEU 126 Cb 1.71 -0.06 -0.18 0.00 1.08 0.00 0.00 40.66 43.21 1tum h LEU 126 CO 0.21 0.35 0.39 0.29 -1.08 0.00 0.00 178.44 178.59 1tum n LYS 127 N -4.78 -0.06 -0.06 1.13 5.02 -0.62 0.11 118.16 118.89 1tum n LYS 127 Ca 0.12 1.38 -0.13 0.00 -2.02 0.00 0.00 58.31 57.66 1tum n LYS 127 Cb 0.25 -2.40 -0.12 0.00 -0.02 0.00 0.00 35.03 32.74 1tum n LYS 127 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1tum h ARG 128 N 0.00 -0.01 0.00 1.97 3.08 -0.81 -3.43 114.38 115.19 1tum h ARG 128 Ca 0.77 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.82 1tum h ARG 128 Cb 1.93 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.98 1tum h ARG 128 CO -0.80 0.86 0.00 -0.11 -1.07 0.00 0.00 179.97 178.85