#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 -0.78 -3.73 2.12 -0.00 -1.26 -4.66 118.16 109.85 1tum n LYS 2 Ca 0.00 -0.19 -0.12 0.00 -0.00 0.00 0.00 58.31 57.99 1tum n LYS 2 Cb 0.00 -0.34 -0.07 0.00 -0.00 0.00 0.00 35.03 34.61 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 -2.24 0.81 -0.08 -1.58 2.36 -1.26 -3.36 119.74 114.38 1tum s LYS 3 Ca 0.09 -0.42 -0.03 0.00 -2.55 0.00 0.00 55.97 53.06 1tum s LYS 3 Cb -0.02 0.36 0.05 0.00 -1.05 0.00 0.00 37.83 37.17 1tum s LYS 3 CO 0.07 -0.26 0.15 -1.17 1.55 0.00 0.00 175.35 175.69 1tum s LEU 4 N -1.93 -0.04 0.26 5.43 1.98 -0.64 -5.01 118.68 118.73 1tum s LEU 4 Ca -0.06 0.26 0.06 0.00 -2.89 0.00 0.00 54.13 51.49 1tum s LEU 4 Cb -0.01 0.21 -0.03 0.00 0.66 0.00 0.00 46.19 47.01 1tum s LEU 4 CO -0.02 -0.25 0.34 -1.10 -1.89 0.00 0.00 176.35 173.43 1tum s GLN 5 N 2.27 3.25 -0.18 1.98 1.11 -1.26 -1.01 119.66 125.83 1tum s GLN 5 Ca 0.03 -0.88 0.01 0.00 0.01 0.00 0.00 55.36 54.53 1tum s GLN 5 Cb -0.12 -2.79 0.03 0.00 -1.01 0.00 0.00 33.01 29.12 1tum s GLN 5 CO -0.06 0.36 -0.14 0.42 0.01 0.00 0.00 175.29 175.88 1tum s ILE 6 N -2.05 1.75 -1.25 1.08 1.01 -1.21 -3.26 121.20 117.26 1tum s ILE 6 Ca 0.36 -0.88 -0.06 0.00 0.00 0.00 0.00 60.65 60.06 1tum s ILE 6 Cb -0.09 -1.69 0.05 0.00 0.01 0.00 0.00 42.46 40.74 1tum s ILE 6 CO 0.28 0.36 2.62 0.00 0.00 0.00 0.00 174.94 178.20 1tum n ALA 7 N 4.69 6.94 -0.37 9.38 0.00 -1.26 -1.23 120.51 138.66 1tum n ALA 7 Ca -0.17 -3.75 0.00 0.00 0.00 0.00 0.00 53.44 49.52 1tum n ALA 7 Cb 0.48 -2.83 0.00 0.00 0.00 0.00 0.00 19.45 17.10 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 2.10 0.00 -2.82 0.00 3.14 -1.18 -4.27 118.33 115.31 1tum n VAL 8 Ca 0.64 0.41 -0.06 0.00 -2.96 0.00 0.00 64.34 62.37 1tum n VAL 8 Cb 0.30 -1.08 0.01 0.00 -1.06 0.00 0.00 33.84 32.01 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 1.89 -2.00 3.20 7.55 0.00 -1.12 -4.51 105.19 110.20 1tum n GLY 9 Ca 0.00 1.09 -0.35 0.00 0.00 0.00 0.00 46.02 46.76 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 0.00 -3.98 -0.61 5.41 -1.23 -4.38 119.36 114.49 1tum n ILE 10 Ca 0.09 -0.34 -0.31 0.00 1.00 0.00 0.00 62.75 63.19 1tum n ILE 10 Cb 0.36 -0.30 -0.15 0.00 -0.71 0.00 0.00 39.64 38.84 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 -2.19 2.39 0.99 1.39 -4.36 -1.26 -1.29 121.20 116.87 1tum s ILE 11 Ca 0.48 -2.79 -0.15 0.00 -0.26 0.00 0.00 60.65 57.94 1tum s ILE 11 Cb -0.19 -2.72 0.19 0.00 1.25 0.00 0.00 42.46 40.99 1tum s ILE 11 CO 0.75 -0.70 1.16 -0.13 0.24 0.00 0.00 174.94 176.27 1tum s ARG 12 N 0.36 0.46 0.23 0.37 0.52 0.10 -1.29 118.95 119.70 1tum s ARG 12 Ca 0.14 0.10 0.00 0.00 -0.52 0.00 0.00 55.73 55.44 1tum s ARG 12 Cb -0.22 -1.78 0.00 0.00 0.52 0.00 0.00 34.95 33.47 1tum s ARG 12 CO -0.04 -2.62 0.00 -1.71 0.02 0.00 0.00 175.30 170.95 1tum n ASN 13 N -4.02 -1.43 -0.03 0.23 5.15 -0.16 -4.13 115.26 110.87 1tum n ASN 13 Ca 0.09 0.42 -0.12 0.00 -0.60 0.00 0.00 54.58 54.38 1tum n ASN 13 Cb 0.59 1.50 -0.14 0.00 -0.53 0.00 0.00 39.78 41.20 1tum n ASN 13 CO 0.00 0.00 0.00 1.21 1.40 0.00 0.00 177.26 179.87 1tum n GLU 14 N -3.06 0.67 0.00 1.20 4.07 -1.26 -4.81 120.64 117.45 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 -3.12 0.00 -1.94 4.31 2.85 -1.26 -4.89 115.26 111.21 1tum n ASN 15 Ca -0.23 0.00 -0.03 0.00 -0.11 0.00 0.00 54.58 54.20 1tum n ASN 15 Cb 1.06 0.19 0.04 0.00 1.24 0.00 0.00 39.78 42.31 1tum n ASN 15 CO 0.00 0.00 0.00 0.59 -2.11 0.00 0.00 177.26 175.74 1tum n ASN 16 N -1.85 -0.88 -4.47 1.20 4.13 -1.26 -4.74 115.26 107.39 1tum n ASN 16 Ca 0.00 -2.10 -0.44 0.00 1.68 0.00 0.00 54.58 53.72 1tum n ASN 16 Cb 0.00 0.38 -0.01 0.00 -1.54 0.00 0.00 39.78 38.61 1tum n ASN 16 CO 0.00 0.00 0.00 -1.61 0.28 0.00 0.00 177.26 175.93 1tum s GLU 17 N -0.24 3.90 0.41 3.52 2.02 -1.23 -3.22 118.70 123.87 1tum s GLU 17 Ca 0.09 -2.20 -0.22 0.00 0.02 0.00 0.00 54.97 52.66 1tum s GLU 17 Cb 0.26 -5.06 -0.11 0.00 0.10 0.00 0.00 34.13 29.32 1tum s GLU 17 CO -0.07 -1.82 0.95 0.96 0.02 0.00 0.00 175.26 175.30 1tum s ILE 18 N 2.29 4.34 -0.06 -1.63 -4.36 -1.08 -0.99 121.20 119.71 1tum s ILE 18 Ca 0.40 1.53 -0.02 0.00 -0.26 0.00 0.00 60.65 62.30 1tum s ILE 18 Cb -0.03 -3.66 -0.06 0.00 1.25 0.00 0.00 42.46 39.96 1tum s ILE 18 CO -0.03 -0.24 2.56 0.33 0.24 0.00 0.00 174.94 177.79 1tum n PHE 19 N -0.46 0.25 -2.23 1.37 7.35 -0.41 0.13 117.46 123.47 1tum n PHE 19 Ca 0.06 -1.31 -0.29 0.00 -0.76 0.00 0.00 57.45 55.15 1tum n PHE 19 Cb 0.53 -0.94 0.00 0.00 0.35 0.00 0.00 39.48 39.43 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 -0.05 4.80 -0.66 -2.13 1.10 -1.02 -1.91 121.20 121.33 1tum s ILE 20 Ca 0.27 0.57 -0.26 0.00 -0.51 0.00 0.00 60.65 60.73 1tum s ILE 20 Cb 0.15 -3.87 -0.02 0.00 0.15 0.00 0.00 42.46 38.87 1tum s ILE 20 CO -0.01 -1.01 1.84 0.28 -2.11 0.00 0.00 174.94 173.94 1tum s THR 21 N -2.97 3.39 -1.11 4.00 -1.32 -1.26 -0.92 115.64 115.44 1tum s THR 21 Ca 0.52 0.13 -0.09 0.00 -1.21 0.00 0.00 61.69 61.03 1tum s THR 21 Cb -0.11 -4.00 0.27 0.00 -1.51 0.00 0.00 72.50 67.16 1tum s THR 21 CO 0.49 -0.97 1.12 -0.60 -2.21 0.00 0.00 174.62 172.46 1tum s ARG 22 N 6.97 4.19 -0.18 7.08 6.06 -1.26 -4.16 118.95 137.65 1tum s ARG 22 Ca 0.66 -3.19 -0.16 0.00 -2.50 0.00 0.00 55.73 50.54 1tum s ARG 22 Cb -0.12 -4.57 0.02 0.00 0.06 0.00 0.00 34.95 30.34 1tum s ARG 22 CO 0.17 -1.26 0.27 2.89 -2.50 0.00 0.00 175.30 174.87 1tum n ARG 23 N 2.83 -0.84 -0.29 5.12 1.85 -1.26 -4.72 116.66 119.36 1tum n ARG 23 Ca 0.24 0.75 0.04 0.00 -1.00 0.00 0.00 57.85 57.88 1tum n ARG 23 Cb 0.39 -1.03 0.13 0.00 -1.05 0.00 0.00 32.46 30.90 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 1.81 0.62 -1.96 2.89 0.00 -1.95 -3.40 119.26 117.27 1tum h ALA 24 Ca -0.23 0.32 -0.44 0.00 0.00 0.00 0.00 54.91 54.55 1tum h ALA 24 Cb 0.80 0.60 0.17 0.00 0.00 0.00 0.00 17.79 19.36 1tum h ALA 24 CO 0.09 -0.42 0.42 0.00 0.00 0.00 0.00 179.25 179.35 1tum s ALA 25 N -6.21 2.24 0.50 0.00 0.00 -1.26 -4.90 121.76 112.13 1tum s ALA 25 Ca -0.14 -1.26 0.18 0.00 0.00 0.00 0.00 51.96 50.73 1tum s ALA 25 Cb 0.24 -2.74 1.24 0.00 0.00 0.00 0.00 23.12 21.86 1tum s ALA 25 CO 0.76 -2.47 2.07 -0.44 0.00 0.00 0.00 175.76 175.68 1tum h ASP 26 N -1.66 0.09 -3.40 0.00 5.19 -1.96 -3.48 116.42 111.20 1tum h ASP 26 Ca -0.44 -0.00 0.30 0.00 -0.62 0.00 0.00 57.03 56.27 1tum h ASP 26 Cb 1.23 -0.02 -0.16 0.00 0.18 0.00 0.00 39.33 40.55 1tum h ASP 26 CO 0.36 0.06 -1.18 0.00 -3.12 0.00 0.00 179.24 175.36 1tum n ALA 27 N -2.56 -3.49 -1.90 3.45 0.00 -1.26 -4.81 120.51 109.94 1tum n ALA 27 Ca 0.03 0.85 0.05 0.00 0.00 0.00 0.00 53.44 54.36 1tum n ALA 27 Cb 0.28 -1.52 0.08 0.00 0.00 0.00 0.00 19.45 18.29 1tum n ALA 27 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 177.50 175.11 1tum n HIS 28 N -4.13 0.00 0.00 0.00 1.44 -1.26 -4.97 115.22 106.30 1tum n HIS 28 Ca -0.08 -0.71 0.00 0.00 -2.01 0.00 0.00 57.72 54.92 1tum n HIS 28 Cb 0.62 -0.15 0.00 0.00 0.12 0.00 0.00 29.99 30.59 1tum n HIS 28 CO 0.00 0.00 0.00 -1.33 -2.81 0.00 0.00 176.34 172.20 1tum n MET 29 N -0.36 0.00 0.00 -1.40 2.81 -1.26 -5.07 117.12 111.83 1tum n MET 29 Ca 0.09 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 55.98 1tum n MET 29 Cb 0.84 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 33.35 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 0.95 3.04 0.00 -1.26 -4.98 120.51 115.26 1tum n ALA 30 Ca 0.00 0.00 0.03 0.00 0.00 0.00 0.00 53.44 53.47 1tum n ALA 30 Cb 0.00 0.00 0.10 0.00 0.00 0.00 0.00 19.45 19.55 1tum n ALA 30 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 1tum n ASN 31 N 0.00 1.66 -1.00 0.00 2.04 -1.25 -4.19 115.26 112.52 1tum n ASN 31 Ca 0.00 -2.12 -0.01 0.00 -0.44 0.00 0.00 54.58 52.01 1tum n ASN 31 Cb 0.00 -0.32 0.01 0.00 -2.53 0.00 0.00 39.78 36.94 1tum n ASN 31 CO 0.00 0.00 0.00 1.17 -0.44 0.00 0.00 177.26 177.99 1tum n LYS 32 N 0.14 1.08 -3.54 -3.83 0.00 -1.25 -4.02 118.16 106.74 1tum n LYS 32 Ca 0.07 -0.15 -0.40 0.00 0.00 0.00 0.00 58.31 57.84 1tum n LYS 32 Cb 0.33 -1.12 -0.05 0.00 0.00 0.00 0.00 35.03 34.19 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 -0.16 5.85 0.00 3.14 1.43 -1.12 -3.98 118.68 123.85 1tum s LEU 33 Ca 0.03 -3.41 0.00 0.00 -1.03 0.00 0.00 54.13 49.72 1tum s LEU 33 Cb 0.02 -2.01 0.00 0.00 0.03 0.00 0.00 46.19 44.23 1tum s LEU 33 CO 0.01 -0.29 0.00 1.21 0.23 0.00 0.00 176.35 177.50 1tum n GLU 34 N 2.83 3.59 -3.73 1.70 2.13 -1.26 -3.80 120.64 122.09 1tum n GLU 34 Ca 0.19 0.00 -0.15 0.00 0.66 0.00 0.00 57.16 57.86 1tum n GLU 34 Cb 0.39 0.00 -0.15 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 1.20 -0.12 -0.64 4.31 0.08 -1.26 -4.81 117.98 116.74 1tum s PHE 35 Ca 0.00 0.43 -0.26 0.00 0.12 0.00 0.00 56.93 57.22 1tum s PHE 35 Cb 0.00 -0.17 -0.10 0.00 -0.57 0.00 0.00 43.02 42.19 1tum s PHE 35 CO 0.00 -0.17 2.38 -1.25 -0.10 0.00 0.00 175.22 176.07 1tum s PRO 36 N 1.43 1.91 0.00 0.24 0.04 -1.26 -4.92 135.00 132.44 1tum s PRO 36 Ca -0.06 0.94 0.00 0.00 0.04 0.00 0.00 61.00 61.92 1tum s PRO 36 Cb -0.12 -4.68 0.00 0.00 0.04 0.00 0.00 34.50 29.74 1tum s PRO 36 CO -0.05 -3.77 0.00 0.41 0.04 0.00 0.00 177.00 173.63 1tum n GLY 37 N 6.36 -2.22 0.00 0.56 0.00 -1.26 -4.19 105.19 104.45 1tum n GLY 37 Ca 0.41 -0.70 0.00 0.00 0.00 0.00 0.00 46.02 45.72 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 1.64 1.92 -0.02 0.00 -1.26 -3.97 105.19 103.50 1tum n GLY 38 Ca 0.00 -0.12 -0.02 0.00 0.00 0.00 0.00 46.02 45.88 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 -1.68 -2.79 1.61 3.00 -1.26 -4.70 118.16 112.34 1tum n LYS 39 Ca 0.00 1.59 -0.41 0.00 -0.00 0.00 0.00 58.31 59.48 1tum n LYS 39 Cb 0.00 -2.56 -0.03 0.00 0.00 0.00 0.00 35.03 32.43 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 -0.31 4.90 0.00 3.15 -1.16 -1.20 -4.47 121.20 122.10 1tum s ILE 40 Ca -0.09 1.91 0.00 0.00 -0.51 0.00 0.00 60.65 61.96 1tum s ILE 40 Cb 0.01 -4.25 0.00 0.00 0.61 0.00 0.00 42.46 38.82 1tum s ILE 40 CO 0.30 0.19 0.00 -1.84 -2.81 0.00 0.00 174.94 170.78 1tum n GLU 41 N 3.82 0.00 -0.71 3.50 0.28 -1.26 -4.60 120.64 121.67 1tum n GLU 41 Ca 0.04 0.00 -0.32 0.00 -0.16 0.00 0.00 57.16 56.72 1tum n GLU 41 Cb 0.51 0.00 0.16 0.00 1.43 0.00 0.00 31.44 33.54 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 -0.41 -0.98 0.00 3.44 2.81 -1.26 -4.45 117.12 116.27 1tum n MET 42 Ca 0.00 -0.25 0.00 0.00 -1.81 0.00 0.00 57.70 55.64 1tum n MET 42 Cb 0.00 -1.88 0.00 0.00 -0.71 0.00 0.00 33.22 30.63 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 1.52 2.71 0.56 3.03 0.00 -1.26 -4.03 105.19 107.72 1tum n GLY 43 Ca 0.05 0.23 -0.02 0.00 0.00 0.00 0.00 46.02 46.27 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 -3.83 1.61 0.28 -1.26 -5.02 120.64 126.42 1tum n GLU 44 Ca 0.00 -0.29 -0.12 0.00 -0.16 0.00 0.00 57.16 56.59 1tum n GLU 44 Cb 0.00 0.20 -0.12 0.00 1.43 0.00 0.00 31.44 32.95 1tum n GLU 44 CO 0.00 0.00 0.00 0.99 -0.16 0.00 0.00 177.13 177.96 1tum s THR 45 N 0.00 0.02 0.51 3.84 2.01 -1.26 -4.99 115.64 115.76 1tum s THR 45 Ca 0.00 -0.14 0.17 0.00 0.31 0.00 0.00 61.69 62.03 1tum s THR 45 Cb 0.00 -0.26 0.17 0.00 0.01 0.00 0.00 72.50 72.43 1tum s THR 45 CO 0.00 -0.08 1.49 -0.65 -0.69 0.00 0.00 174.62 174.69 1tum h PRO 46 N 5.60 0.00 0.00 4.92 0.11 -1.97 -0.12 132.00 140.54 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 0.41 0.00 0.00 0.39 -0.21 0.00 0.00 178.00 178.59 1tum n GLU 47 N -2.54 0.00 -0.46 1.05 4.71 -1.26 -1.35 120.64 120.79 1tum n GLU 47 Ca -0.01 0.00 0.38 0.00 -0.01 0.00 0.00 57.16 57.52 1tum n GLU 47 Cb 0.54 -0.22 0.67 0.00 -1.01 0.00 0.00 31.44 31.42 1tum n GLU 47 CO 0.00 0.00 0.00 1.96 0.09 0.00 0.00 177.13 179.18 1tum h GLN 48 N 0.00 0.09 0.47 3.49 4.20 -1.88 0.36 115.11 121.83 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 -0.22 0.00 -0.67 0.00 0.00 178.83 177.99 1tum h ALA 49 N 1.51 -0.92 -0.04 3.87 0.00 -1.14 0.09 119.26 122.63 1tum h ALA 49 Ca 0.80 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 55.57 1tum h ALA 49 Cb 2.64 0.24 -0.00 0.00 0.00 0.00 0.00 17.79 20.67 1tum h ALA 49 CO -0.33 -0.87 0.00 -0.24 0.00 0.00 0.00 179.25 177.81 1tum h VAL 50 N -0.78 1.23 -0.68 0.00 3.04 0.21 0.12 116.25 119.38 1tum h VAL 50 Ca -0.06 -0.68 0.06 0.00 -1.01 0.00 0.00 66.70 65.00 1tum h VAL 50 Cb 0.48 1.61 -0.06 0.00 -2.01 0.00 0.00 31.29 31.31 1tum h VAL 50 CO 0.11 0.19 0.38 1.62 -1.01 0.00 0.00 177.57 178.85 1tum h VAL 51 N -0.20 0.96 0.00 1.51 3.04 -0.48 0.91 116.25 121.99 1tum h VAL 51 Ca 0.01 -0.24 -0.12 0.00 -1.01 0.00 0.00 66.70 65.34 1tum h VAL 51 Cb 0.29 0.21 -0.02 0.00 -2.01 0.00 0.00 31.29 29.76 1tum h VAL 51 CO 0.00 0.13 -0.58 0.03 -1.01 0.00 0.00 177.57 176.13 1tum h ARG 52 N 0.69 0.00 0.00 4.17 2.47 -0.91 -1.25 114.38 119.56 1tum h ARG 52 Ca 0.31 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 59.03 1tum h ARG 52 Cb 0.20 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.52 1tum h ARG 52 CO -0.19 0.58 0.00 0.93 0.56 0.00 0.00 179.97 181.85 1tum h GLU 53 N 0.00 0.00 0.00 0.04 4.39 0.11 -1.77 114.58 117.35 1tum h GLU 53 Ca -0.01 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.69 1tum h GLU 53 Cb 1.14 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.79 1tum h GLU 53 CO 0.08 0.00 -0.00 -0.07 -1.16 0.00 0.00 179.01 177.85 1tum h LEU 54 N 0.00 -0.00 -0.40 1.33 -0.00 0.19 -3.27 115.31 113.15 1tum h LEU 54 Ca 0.00 -0.45 -0.13 0.00 -0.00 0.00 0.00 57.88 57.31 1tum h LEU 54 Cb 0.63 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 41.29 1tum h LEU 54 CO 0.00 0.72 -0.24 0.06 -0.00 0.00 0.00 178.44 178.98 1tum h GLN 55 N -1.00 0.87 -0.01 1.13 3.07 -1.41 -2.89 115.11 114.88 1tum h GLN 55 Ca -0.00 -0.40 0.00 0.00 0.09 0.00 0.00 58.65 58.34 1tum h GLN 55 Cb 0.45 -0.01 -0.00 0.00 0.08 0.00 0.00 27.48 28.00 1tum h GLN 55 CO 0.00 1.04 0.05 1.05 0.09 0.00 0.00 178.83 181.06 1tum h GLU 56 N 0.68 0.00 0.00 0.06 -0.00 -1.48 -3.29 114.58 110.56 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 0.81 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.56 1tum h GLU 56 CO 0.07 0.00 0.00 0.39 -0.00 0.00 0.00 179.01 179.47 1tum n GLU 57 N -3.17 0.00 0.00 1.06 -0.58 -1.09 -4.90 120.64 111.95 1tum n GLU 57 Ca -0.03 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.71 1tum n GLU 57 Cb 0.12 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 30.99 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 -1.25 -5.04 118.33 114.97 1tum n VAL 58 Ca 0.00 0.13 0.00 0.00 -0.01 0.00 0.00 64.34 64.46 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 2.13 0.00 0.00 2.92 0.00 -1.24 -5.04 105.19 103.96 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 -5.35 -1.26 -5.09 119.36 107.05 1tum n ILE 60 Ca 0.00 0.00 0.00 0.00 -0.27 0.00 0.00 62.75 62.48 1tum n ILE 60 Cb 0.00 0.00 0.00 0.00 -1.74 0.00 0.00 39.64 37.90 1tum n ILE 60 CO 0.00 0.00 0.00 0.41 -1.76 0.00 0.00 176.55 175.20 1tum n THR 61 N 0.00 0.00 -0.40 7.28 -1.04 -1.26 -4.96 114.28 113.90 1tum n THR 61 Ca 0.00 0.00 -0.16 0.00 -2.04 0.00 0.00 64.05 61.85 1tum n THR 61 Cb 0.00 0.00 0.15 0.00 -1.82 0.00 0.00 70.33 68.66 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 -2.27 -3.00 0.00 -2.82 -0.04 -1.26 -4.85 135.00 120.76 1tum n PRO 62 Ca 0.00 -0.86 0.00 0.00 -0.04 0.00 0.00 63.50 62.60 1tum n PRO 62 Cb 0.00 -0.97 0.00 0.00 -0.04 0.00 0.00 33.50 32.49 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 -3.77 0.00 -3.93 0.54 10.64 -1.08 -4.16 117.38 115.63 1tum n GLN 63 Ca 0.08 0.00 -0.25 0.00 -1.83 0.00 0.00 57.00 54.99 1tum n GLN 63 Cb 0.32 0.00 -0.02 0.00 -0.86 0.00 0.00 30.24 29.69 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 -1.67 -1.46 2.61 -0.00 -1.26 -0.18 115.22 113.26 1tum n HIS 64 Ca 0.00 0.73 -0.38 0.00 0.46 0.00 0.00 57.72 58.53 1tum n HIS 64 Cb 0.00 -3.76 0.03 0.00 -0.12 0.00 0.00 29.99 26.14 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 -4.39 -0.71 -3.69 1.57 -1.74 -1.26 -3.81 117.46 103.43 1tum n PHE 65 Ca -0.30 0.46 -0.11 0.00 -0.56 0.00 0.00 57.45 56.94 1tum n PHE 65 Cb 0.68 -1.95 -0.10 0.00 1.52 0.00 0.00 39.48 39.63 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 -1.14 -0.58 0.00 5.98 0.01 0.78 -4.86 113.70 113.88 1tum s SER 66 Ca 0.68 1.03 0.00 0.00 1.31 0.00 0.00 55.95 58.97 1tum s SER 66 Cb -0.46 0.95 0.00 0.00 0.21 0.00 0.00 66.02 66.72 1tum s SER 66 CO 0.55 -0.19 0.93 -0.11 0.41 0.00 0.00 173.24 174.83 1tum n LEU 67 N 3.75 0.00 0.00 2.44 0.00 -1.26 0.27 117.00 122.20 1tum n LEU 67 Ca -0.19 0.93 0.00 0.00 0.00 0.00 0.00 56.01 56.75 1tum n LEU 67 Cb 0.56 -0.43 0.00 0.00 0.00 0.00 0.00 43.42 43.55 1tum n LEU 67 CO 0.07 -0.43 0.00 0.33 0.00 0.00 0.00 177.39 177.36 1tum n PHE 68 N -1.94 0.00 0.00 1.96 7.35 -1.26 -3.30 117.46 120.27 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 -1.91 -0.76 0.00 0.00 176.76 174.09 1tum n GLU 69 N 0.00 0.00 -3.33 -4.13 4.07 -1.26 -5.12 120.64 110.87 1tum n GLU 69 Ca 0.00 0.00 -0.14 0.00 -0.06 0.00 0.00 57.16 56.96 1tum n GLU 69 Cb 0.00 0.00 -0.04 0.00 -0.06 0.00 0.00 31.44 31.34 1tum n GLU 69 CO 0.00 0.00 0.00 0.36 -0.06 0.00 0.00 177.13 177.43 1tum n LYS 70 N -1.10 0.85 -1.91 5.31 -0.00 -1.26 -4.13 118.16 115.91 1tum n LYS 70 Ca 0.00 -1.90 0.00 0.00 -0.00 0.00 0.00 58.31 56.41 1tum n LYS 70 Cb 0.00 0.94 0.00 0.00 -0.00 0.00 0.00 35.03 35.97 1tum n LYS 70 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 177.40 178.87 1tum n LEU 71 N 0.00 0.00 -2.99 -5.58 -0.00 -1.24 -4.80 117.00 102.39 1tum n LEU 71 Ca -0.05 0.00 -0.07 0.00 -0.00 0.00 0.00 56.01 55.89 1tum n LEU 71 Cb 0.34 0.00 -0.02 0.00 -0.00 0.00 0.00 43.42 43.74 1tum n LEU 71 CO 0.18 0.00 0.03 -0.70 -0.00 0.00 0.00 177.39 176.90 1tum s GLU 72 N -1.86 0.96 -0.55 1.47 2.12 -1.26 -2.69 118.70 116.88 1tum s GLU 72 Ca 0.00 -1.01 -0.28 0.00 0.36 0.00 0.00 54.97 54.04 1tum s GLU 72 Cb 0.00 -0.25 0.02 0.00 0.26 0.00 0.00 34.13 34.16 1tum s GLU 72 CO 0.00 -1.29 1.26 -0.47 -0.54 0.00 0.00 175.26 174.21 1tum s TYR 73 N 1.03 2.54 0.01 5.30 6.14 -0.63 -4.88 117.35 126.85 1tum s TYR 73 Ca 0.26 0.48 -0.00 0.00 0.64 0.00 0.00 57.07 58.45 1tum s TYR 73 Cb -0.02 -4.47 0.00 0.00 0.42 0.00 0.00 41.96 37.90 1tum s TYR 73 CO -0.07 -1.68 0.02 0.39 0.64 0.00 0.00 175.55 174.85 1tum n GLU 74 N 8.41 0.41 -3.83 4.97 1.02 -1.26 -2.40 120.64 127.96 1tum n GLU 74 Ca 0.10 -0.04 -0.07 0.00 -0.02 0.00 0.00 57.16 57.13 1tum n GLU 74 Cb 0.49 -0.02 -0.02 0.00 -0.02 0.00 0.00 31.44 31.87 1tum n GLU 74 CO 0.00 0.00 0.00 -0.06 1.18 0.00 0.00 177.13 178.25 1tum s PHE 75 N -0.20 -0.21 0.55 -0.32 0.08 -0.29 -4.79 117.98 112.80 1tum s PHE 75 Ca 0.01 -0.23 0.31 0.00 0.12 0.00 0.00 56.93 57.14 1tum s PHE 75 Cb -0.00 0.70 1.47 0.00 -0.57 0.00 0.00 43.02 44.62 1tum s PHE 75 CO 0.01 -1.20 1.87 -1.35 -0.10 0.00 0.00 175.22 174.44 1tum h PRO 76 N 2.00 0.00 0.00 0.24 0.11 -2.05 -3.10 132.00 129.20 1tum h PRO 76 Ca -0.20 0.00 -0.17 0.00 0.11 0.00 0.00 66.00 65.74 1tum h PRO 76 Cb 1.25 0.00 -0.14 0.00 0.11 0.00 0.00 31.00 32.22 1tum h PRO 76 CO 0.24 0.00 -0.26 -0.25 -0.21 0.00 0.00 178.00 177.52 1tum n ASP 77 N -4.09 -1.45 -3.32 -2.05 8.00 -1.26 -4.87 116.55 107.52 1tum n ASP 77 Ca 0.17 -2.17 -0.11 0.00 0.71 0.00 0.00 54.79 53.38 1tum n ASP 77 Cb 0.94 0.71 -0.06 0.00 -0.02 0.00 0.00 41.12 42.69 1tum n ASP 77 CO 0.00 0.00 0.00 -0.13 -0.39 0.00 0.00 177.20 176.68 1tum s ARG 78 N 0.13 0.62 -0.59 -1.24 3.00 -1.17 -3.30 118.95 116.39 1tum s ARG 78 Ca 0.11 -0.48 -0.26 0.00 0.00 0.00 0.00 55.73 55.10 1tum s ARG 78 Cb 0.40 -0.45 0.04 0.00 0.00 0.00 0.00 34.95 34.94 1tum s ARG 78 CO -0.11 -1.15 1.09 -1.01 0.00 0.00 0.00 175.30 174.12 1tum s HIS 79 N 1.81 2.64 -0.06 -0.53 3.76 -1.22 -1.14 115.29 120.56 1tum s HIS 79 Ca 0.15 0.13 0.04 0.00 -0.15 0.00 0.00 55.06 55.22 1tum s HIS 79 Cb -0.12 -4.35 -0.02 0.00 1.11 0.00 0.00 32.58 29.20 1tum s HIS 79 CO -0.11 -1.56 -0.16 0.42 -0.85 0.00 0.00 174.74 172.47 1tum s ILE 80 N 4.61 2.91 0.55 0.60 1.09 -1.01 -1.62 121.20 128.32 1tum s ILE 80 Ca 0.36 -0.77 0.04 0.00 -1.10 0.00 0.00 60.65 59.17 1tum s ILE 80 Cb -0.10 -2.14 0.03 0.00 -1.06 0.00 0.00 42.46 39.19 1tum s ILE 80 CO 0.21 0.58 0.29 -0.89 -0.10 0.00 0.00 174.94 175.03 1tum s THR 81 N -0.51 1.40 -0.49 2.92 2.01 -0.18 -1.61 115.64 119.18 1tum s THR 81 Ca 0.07 -1.64 0.06 0.00 0.31 0.00 0.00 61.69 60.48 1tum s THR 81 Cb -0.12 -2.05 0.23 0.00 0.01 0.00 0.00 72.50 70.58 1tum s THR 81 CO 0.01 0.00 0.86 -0.11 -0.69 0.00 0.00 174.62 174.69 1tum n LEU 82 N -1.65 -3.02 -4.63 4.42 7.94 -1.10 -3.36 117.00 115.60 1tum n LEU 82 Ca -0.08 -3.18 -0.48 0.00 -1.11 0.00 0.00 56.01 51.16 1tum n LEU 82 Cb 0.65 0.81 -0.05 0.00 0.53 0.00 0.00 43.42 45.37 1tum n LEU 82 CO 0.38 1.98 1.00 0.79 -1.11 0.00 0.00 177.39 180.43 1tum n TRP 83 N 1.97 1.86 -3.29 1.96 7.02 -0.37 -3.61 117.44 122.98 1tum n TRP 83 Ca 0.11 0.48 -0.35 0.00 -1.02 0.00 0.00 57.50 56.72 1tum n TRP 83 Cb 0.61 -2.42 -0.04 0.00 -2.42 0.00 0.00 31.31 27.04 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 2.66 3.20 -2.11 -5.99 3.01 -1.26 -2.81 117.46 114.17 1tum n PHE 84 Ca 0.17 -3.51 -0.29 0.00 1.01 0.00 0.00 57.45 54.82 1tum n PHE 84 Cb 0.25 -0.95 -0.05 0.00 -0.01 0.00 0.00 39.48 38.72 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 -2.41 1.95 -0.02 1.38 0.52 -1.25 -4.32 118.94 114.79 1tum s TRP 85 Ca 0.34 0.38 -0.30 0.00 0.02 0.00 0.00 56.10 56.54 1tum s TRP 85 Cb 0.07 -4.09 -0.05 0.00 -1.15 0.00 0.00 33.47 28.25 1tum s TRP 85 CO 0.02 -1.51 1.41 -0.51 0.02 0.00 0.00 176.95 176.38 1tum s LEU 86 N 9.99 4.30 0.27 2.99 2.01 0.77 -3.57 118.68 135.44 1tum s LEU 86 Ca 0.67 2.09 0.10 0.00 0.01 0.00 0.00 54.13 57.00 1tum s LEU 86 Cb -0.03 -3.56 -0.04 0.00 0.01 0.00 0.00 46.19 42.57 1tum s LEU 86 CO 0.06 -0.74 -0.03 0.68 1.01 0.00 0.00 176.35 177.33 1tum s VAL 87 N 2.65 3.35 -0.19 -1.59 -7.23 -0.42 -0.16 120.40 116.82 1tum s VAL 87 Ca 0.64 -1.96 0.17 0.00 -1.81 0.00 0.00 61.98 59.03 1tum s VAL 87 Cb -0.31 -2.79 0.39 0.00 0.56 0.00 0.00 36.38 34.24 1tum s VAL 87 CO 0.26 -0.37 1.23 -0.62 -0.31 0.00 0.00 175.10 175.28 1tum n GLU 88 N -0.85 1.04 -1.30 4.82 4.71 0.75 0.02 120.64 129.83 1tum n GLU 88 Ca -0.06 -2.21 -0.06 0.00 -0.01 0.00 0.00 57.16 54.82 1tum n GLU 88 Cb 0.59 -0.42 -0.03 0.00 -1.01 0.00 0.00 31.44 30.57 1tum n GLU 88 CO 0.00 0.00 0.00 2.89 0.09 0.00 0.00 177.13 180.11 1tum n ARG 89 N -0.56 0.26 -0.67 3.49 -4.01 -0.95 -4.76 116.66 109.46 1tum n ARG 89 Ca -0.05 -0.99 -0.32 0.00 -1.04 0.00 0.00 57.85 55.46 1tum n ARG 89 Cb 0.88 0.48 0.18 0.00 -3.04 0.00 0.00 32.46 30.95 1tum n ARG 89 CO 0.00 0.00 0.00 -2.67 -3.04 0.00 0.00 177.63 171.92 1tum n TRP 90 N -0.29 -1.12 0.00 2.89 2.14 -1.26 -2.64 117.44 117.16 1tum n TRP 90 Ca -0.25 0.14 0.00 0.00 2.07 0.00 0.00 57.50 59.46 1tum n TRP 90 Cb 0.71 -1.71 0.00 0.00 -0.81 0.00 0.00 31.31 29.50 1tum n TRP 90 CO 0.00 0.00 0.00 -0.85 2.07 0.00 0.00 177.69 178.91 1tum n GLU 91 N -2.84 0.00 0.03 -2.67 0.28 -1.26 -4.68 120.64 109.50 1tum n GLU 91 Ca 0.04 0.00 -0.13 0.00 -0.16 0.00 0.00 57.16 56.92 1tum n GLU 91 Cb 0.57 0.00 -0.08 0.00 1.43 0.00 0.00 31.44 33.35 1tum n GLU 91 CO 0.00 0.00 0.00 0.78 -0.16 0.00 0.00 177.13 177.75 1tum h GLY 92 N 0.00 -0.05 -2.97 -1.84 0.00 -1.98 -3.45 103.07 92.78 1tum h GLY 92 Ca 0.00 0.02 -0.56 0.00 0.00 0.00 0.00 47.33 46.79 1tum h GLY 92 CO 0.00 -0.02 -0.78 -0.54 0.00 0.00 0.00 176.54 175.20 1tum s GLU 93 N -5.22 1.41 0.00 4.80 2.02 -1.26 -5.15 118.70 115.30 1tum s GLU 93 Ca -0.14 -1.52 0.00 0.00 0.02 0.00 0.00 54.97 53.32 1tum s GLU 93 Cb 0.04 -1.49 0.00 0.00 0.10 0.00 0.00 34.13 32.78 1tum s GLU 93 CO 0.66 0.30 0.00 -0.35 0.02 0.00 0.00 175.26 175.88 1tum n PRO 94 N 0.02 0.95 0.00 0.39 -0.04 -1.26 -4.71 135.00 130.35 1tum n PRO 94 Ca -0.11 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.35 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 -0.37 0.00 -0.63 0.54 4.27 -1.26 -4.52 117.44 115.46 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 3.55 -1.67 0.00 -1.26 -4.41 105.19 101.23 1tum n GLY 96 Ca 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.61 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 -0.11 3.39 0.00 1.61 0.00 -1.26 -4.03 119.74 119.35 1tum s LYS 97 Ca 0.00 -0.69 0.00 0.00 0.00 0.00 0.00 55.97 55.28 1tum s LYS 97 Cb 0.00 -4.78 0.00 0.00 0.00 0.00 0.00 37.83 33.05 1tum s LYS 97 CO 0.00 -2.18 0.08 0.39 0.00 0.00 0.00 175.35 173.64 1tum n GLU 98 N 9.11 0.00 -0.03 1.78 -0.58 -1.25 -4.01 120.64 125.66 1tum n GLU 98 Ca 0.18 0.07 0.05 0.00 -0.42 0.00 0.00 57.16 57.04 1tum n GLU 98 Cb 0.50 -0.58 0.06 0.00 -0.57 0.00 0.00 31.44 30.85 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 -0.14 0.06 3.78 0.62 0.00 -1.26 -5.00 105.19 103.24 1tum n GLY 99 Ca 0.00 -0.29 -0.36 0.00 0.00 0.00 0.00 46.02 45.37 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 -0.84 3.99 0.53 1.61 2.00 -1.26 -4.90 119.66 120.80 1tum s GLN 100 Ca 0.13 1.54 0.23 0.00 -2.00 0.00 0.00 55.36 55.26 1tum s GLN 100 Cb 0.08 -2.41 1.39 0.00 0.80 0.00 0.00 33.01 32.88 1tum s GLN 100 CO 0.12 -0.30 2.05 -1.35 -0.50 0.00 0.00 175.29 175.31 1tum h PRO 101 N 2.18 0.00 -4.52 1.67 0.11 -1.93 -3.44 132.00 126.07 1tum h PRO 101 Ca -0.49 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.62 1tum h PRO 101 Cb 1.22 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.33 1tum h PRO 101 CO 0.61 0.00 -0.74 0.41 -0.21 0.00 0.00 178.00 178.07 1tum n GLY 102 N -1.59 -4.35 3.28 -0.55 0.00 -1.26 -4.94 105.19 95.79 1tum n GLY 102 Ca 0.05 0.05 -0.10 0.00 0.00 0.00 0.00 46.02 46.02 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 -0.45 0.38 0.25 1.61 -1.05 -0.10 -4.83 118.70 114.52 1tum s GLU 103 Ca 0.00 0.85 -0.27 0.00 -0.15 0.00 0.00 54.97 55.40 1tum s GLU 103 Cb 0.00 0.05 -0.16 0.00 -0.44 0.00 0.00 34.13 33.58 1tum s GLU 103 CO 0.00 -0.18 0.52 0.91 0.95 0.00 0.00 175.26 177.46 1tum n TRP 104 N 4.50 -0.50 -3.53 4.83 8.01 -1.20 -2.43 117.44 127.12 1tum n TRP 104 Ca -0.20 0.86 -0.29 0.00 -1.31 0.00 0.00 57.50 56.56 1tum n TRP 104 Cb 0.54 -1.97 -0.14 0.00 -2.01 0.00 0.00 31.31 27.73 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 -1.11 0.39 -1.34 -0.99 1.75 0.35 -4.80 119.30 113.55 1tum s MET 105 Ca 0.63 -0.90 -0.16 0.00 -1.25 0.00 0.00 55.69 54.01 1tum s MET 105 Cb -0.84 -1.30 0.02 0.00 2.84 0.00 0.00 34.83 35.55 1tum s MET 105 CO 0.58 -1.09 2.09 0.45 -0.65 0.00 0.00 175.02 176.40 1tum n SER 106 N 4.73 3.88 0.02 1.11 2.88 -1.25 -2.62 113.62 122.37 1tum n SER 106 Ca 0.01 -2.83 0.14 0.00 -1.33 0.00 0.00 58.87 54.86 1tum n SER 106 Cb 0.40 -1.61 0.58 0.00 -0.75 0.00 0.00 64.21 62.83 1tum n SER 106 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1tum n LEU 107 N 6.96 0.16 -1.67 2.46 -0.00 -1.20 -4.92 117.00 118.79 1tum n LEU 107 Ca 0.51 0.51 0.00 0.00 -0.00 0.00 0.00 56.01 57.03 1tum n LEU 107 Cb 0.41 -0.46 0.00 0.00 -0.00 0.00 0.00 43.42 43.36 1tum n LEU 107 CO 0.89 -0.03 -0.38 0.52 -0.00 0.00 0.00 177.39 178.39 1tum n VAL 108 N -1.65 -9.67 -2.55 1.47 0.31 -1.26 -4.66 118.33 100.31 1tum n VAL 108 Ca 0.07 2.58 -0.18 0.00 -0.01 0.00 0.00 64.34 66.79 1tum n VAL 108 Cb 0.36 -4.37 0.02 0.00 -0.91 0.00 0.00 33.84 28.94 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 1.22 0.09 3.03 2.92 0.00 -1.26 -4.72 105.19 106.47 1tum n GLY 109 Ca 0.00 0.54 -0.37 0.00 0.00 0.00 0.00 46.02 46.19 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 0.23 -4.23 0.00 0.99 4.77 -1.23 -4.85 117.00 112.68 1tum n LEU 110 Ca -0.04 0.09 0.00 0.00 -0.03 0.00 0.00 56.01 56.03 1tum n LEU 110 Cb 0.42 -0.67 0.00 0.00 -2.33 0.00 0.00 43.42 40.84 1tum n LEU 110 CO 0.26 -4.18 0.00 -3.20 -1.33 0.00 0.00 177.39 168.94 1tum n ASN 111 N 3.05 0.00 0.00 -1.43 2.85 -1.26 -3.94 115.26 114.54 1tum n ASN 111 Ca -0.02 -0.51 0.00 0.00 -0.11 0.00 0.00 54.58 53.95 1tum n ASN 111 Cb 0.65 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.67 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 -0.36 5.20 0.00 -1.26 -4.68 120.51 119.42 1tum n ALA 112 Ca 0.00 0.00 0.02 0.00 0.00 0.00 0.00 53.44 53.46 1tum n ALA 112 Cb 0.13 0.00 0.17 0.00 0.00 0.00 0.00 19.45 19.74 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 0.99 0.87 0.00 3.58 -1.95 1.00 116.42 120.91 1tum h ASP 113 Ca 0.00 0.01 0.00 0.00 0.42 0.00 0.00 57.03 57.46 1tum h ASP 113 Cb 0.00 -0.20 0.00 0.00 1.72 0.00 0.00 39.33 40.85 1tum h ASP 113 CO 0.00 0.63 -0.44 0.47 -2.88 0.00 0.00 179.24 177.02 1tum n ASP 114 N -4.53 0.58 -4.87 2.28 8.00 -1.26 -4.56 116.55 112.20 1tum n ASP 114 Ca 0.15 0.14 -0.33 0.00 0.71 0.00 0.00 54.79 55.45 1tum n ASP 114 Cb 0.18 -0.02 -0.05 0.00 -0.02 0.00 0.00 41.12 41.20 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 -3.10 3.47 0.42 1.24 0.40 0.34 -2.77 117.98 117.98 1tum s PHE 115 Ca 0.09 0.31 -0.26 0.00 -0.60 0.00 0.00 56.93 56.46 1tum s PHE 115 Cb 0.15 -1.80 -0.09 0.00 0.51 0.00 0.00 43.02 41.79 1tum s PHE 115 CO 0.68 0.62 1.44 -2.14 0.70 0.00 0.00 175.22 176.52 1tum s PRO 116 N -1.93 3.87 0.00 0.24 0.02 -1.25 -4.80 135.00 131.16 1tum s PRO 116 Ca 0.27 2.46 0.06 0.00 0.02 0.00 0.00 61.00 63.81 1tum s PRO 116 Cb -0.12 -2.79 0.30 0.00 0.02 0.00 0.00 34.50 31.90 1tum s PRO 116 CO 0.18 -0.68 1.14 -0.35 -0.33 0.00 0.00 177.00 176.96 1tum n PRO 117 N 0.09 0.04 0.17 5.54 -0.04 -1.26 -3.09 135.00 136.45 1tum n PRO 117 Ca 0.03 0.32 -0.14 0.00 -0.04 0.00 0.00 63.50 63.67 1tum n PRO 117 Cb 0.41 -1.50 -0.08 0.00 -0.04 0.00 0.00 33.50 32.29 1tum n PRO 117 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1tum h ALA 118 N 2.26 -0.40 -0.39 0.55 0.00 -1.99 -2.92 119.26 116.37 1tum h ALA 118 Ca 0.00 -0.14 -0.31 0.00 0.00 0.00 0.00 54.91 54.46 1tum h ALA 118 Cb 0.09 0.15 -0.12 0.00 0.00 0.00 0.00 17.79 17.91 1tum h ALA 118 CO 0.00 -0.64 0.30 0.09 0.00 0.00 0.00 179.25 179.00 1tum n ASN 119 N -5.19 6.24 -0.22 0.00 3.02 -1.18 -4.58 115.26 113.36 1tum n ASN 119 Ca -0.10 -2.97 -0.03 0.00 -0.03 0.00 0.00 54.58 51.45 1tum n ASN 119 Cb 0.22 -1.13 0.08 0.00 -0.61 0.00 0.00 39.78 38.34 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 1.85 0.67 -0.83 3.52 4.57 -1.70 -0.24 114.58 122.43 1tum h GLU 120 Ca 0.27 -0.04 0.20 0.00 -1.18 0.00 0.00 59.36 58.61 1tum h GLU 120 Cb 0.93 -0.15 -0.13 0.00 -0.16 0.00 0.00 28.75 29.24 1tum h GLU 120 CO 0.65 0.44 0.22 -1.35 -1.18 0.00 0.00 179.01 177.79 1tum h PRO 121 N 0.69 0.24 0.03 0.92 0.11 -1.88 0.58 132.00 132.69 1tum h PRO 121 Ca 0.27 -0.01 -0.36 0.00 0.11 0.00 0.00 66.00 66.00 1tum h PRO 121 Cb 0.11 -0.05 -0.06 0.00 0.11 0.00 0.00 31.00 31.11 1tum h PRO 121 CO -0.14 0.16 -2.23 0.28 -0.21 0.00 0.00 178.00 175.85 1tum n VAL 122 N -5.19 1.55 0.28 3.15 0.31 -1.13 -3.90 118.33 113.41 1tum n VAL 122 Ca 0.18 -0.70 0.18 0.00 -0.01 0.00 0.00 64.34 63.99 1tum n VAL 122 Cb 0.59 -1.19 0.89 0.00 -0.91 0.00 0.00 33.84 33.21 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 0.02 0.00 -0.47 2.52 2.04 -0.75 0.53 117.51 121.39 1tum h ILE 123 Ca -0.49 -0.10 -0.04 0.00 1.00 0.00 0.00 64.86 65.22 1tum h ILE 123 Cb 2.04 0.92 -0.02 0.00 -0.74 0.00 0.00 36.82 39.02 1tum h ILE 123 CO 0.01 0.00 0.12 0.00 0.00 0.00 0.00 178.15 178.27 1tum h ALA 124 N 2.03 1.33 -0.08 1.87 0.00 0.05 -1.73 119.26 122.72 1tum h ALA 124 Ca 0.00 -0.18 -0.19 0.00 0.00 0.00 0.00 54.91 54.55 1tum h ALA 124 Cb 0.11 -0.19 0.01 0.00 0.00 0.00 0.00 17.79 17.72 1tum h ALA 124 CO 0.00 0.48 -0.67 0.87 0.00 0.00 0.00 179.25 179.93 1tum h LYS 125 N 0.69 0.60 0.00 0.00 1.79 -1.08 -2.99 116.57 115.58 1tum h LYS 125 Ca 0.16 -0.54 -0.00 0.00 -2.18 0.00 0.00 60.65 58.08 1tum h LYS 125 Cb 0.25 0.13 -0.00 0.00 -1.58 0.00 0.00 32.23 31.03 1tum h LYS 125 CO -0.00 1.16 -0.02 -0.07 -1.08 0.00 0.00 179.45 179.44 1tum h LEU 126 N 0.23 0.00 -1.33 2.94 -0.00 -1.36 0.08 115.31 115.87 1tum h LEU 126 Ca -0.06 0.00 0.05 0.00 -0.00 0.00 0.00 57.88 57.87 1tum h LEU 126 Cb 1.33 0.00 -0.05 0.00 -0.00 0.00 0.00 40.66 41.94 1tum h LEU 126 CO 0.14 0.02 0.49 0.11 -0.00 0.00 0.00 178.44 179.19 1tum h LYS 127 N 0.00 0.81 0.00 1.13 1.57 -1.17 0.39 116.57 119.30 1tum h LYS 127 Ca -0.00 -0.05 -0.08 0.00 -1.87 0.00 0.00 60.65 58.65 1tum h LYS 127 Cb 0.29 -0.18 -0.01 0.00 0.08 0.00 0.00 32.23 32.40 1tum h LYS 127 CO 0.00 0.53 -0.37 0.00 -0.57 0.00 0.00 179.45 179.05 1tum h ARG 128 N 0.83 0.00 0.00 3.15 3.08 -1.08 -3.42 114.38 116.94 1tum h ARG 128 Ca 0.31 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.36 1tum h ARG 128 Cb 0.18 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.23 1tum h ARG 128 CO -0.10 0.37 0.00 -0.11 -1.07 0.00 0.00 179.97 179.05