#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 -0.72 -3.86 2.12 -0.00 -1.26 -5.09 118.16 109.35 1tum n LYS 2 Ca 0.00 0.00 -0.12 0.00 -0.00 0.00 0.00 58.31 58.19 1tum n LYS 2 Cb 0.00 0.00 -0.14 0.00 -0.00 0.00 0.00 35.03 34.89 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 -0.12 0.04 -0.10 -1.58 2.20 -1.26 -2.37 119.74 116.55 1tum s LYS 3 Ca 0.00 0.02 -0.06 0.00 -0.36 0.00 0.00 55.97 55.57 1tum s LYS 3 Cb 0.00 0.02 0.04 0.00 -1.51 0.00 0.00 37.83 36.38 1tum s LYS 3 CO 0.00 -0.01 0.25 -0.48 -0.36 0.00 0.00 175.35 174.75 1tum s LEU 4 N -0.03 0.53 0.31 5.43 -0.00 -0.83 -5.01 118.68 119.08 1tum s LEU 4 Ca -0.00 0.52 0.04 0.00 -0.00 0.00 0.00 54.13 54.69 1tum s LEU 4 Cb -0.00 0.77 -0.02 0.00 -0.00 0.00 0.00 46.19 46.93 1tum s LEU 4 CO 0.00 -0.15 0.45 -1.10 -0.00 0.00 0.00 176.35 175.55 1tum s GLN 5 N 1.04 3.31 -0.21 1.48 1.11 -1.26 -1.37 119.66 123.77 1tum s GLN 5 Ca -0.07 -0.75 0.00 0.00 0.01 0.00 0.00 55.36 54.55 1tum s GLN 5 Cb -0.09 -2.80 0.05 0.00 -1.01 0.00 0.00 33.01 29.16 1tum s GLN 5 CO -0.07 0.21 -0.07 0.42 0.01 0.00 0.00 175.29 175.79 1tum s ILE 6 N -2.15 1.47 -1.42 1.08 -1.09 0.14 -2.91 121.20 116.33 1tum s ILE 6 Ca 0.40 -1.01 -0.10 0.00 -2.23 0.00 0.00 60.65 57.71 1tum s ILE 6 Cb -0.09 -1.65 0.06 0.00 -1.58 0.00 0.00 42.46 39.20 1tum s ILE 6 CO 0.32 0.05 2.34 0.00 -1.23 0.00 0.00 174.94 176.41 1tum n ALA 7 N 4.72 6.22 -0.04 9.38 0.00 -1.26 -0.40 120.51 139.14 1tum n ALA 7 Ca -0.13 -3.96 0.00 0.00 0.00 0.00 0.00 53.44 49.35 1tum n ALA 7 Cb 0.46 -3.20 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 3.61 0.00 -2.88 0.00 3.14 -1.04 -3.94 118.33 117.22 1tum n VAL 8 Ca 0.57 0.53 -0.08 0.00 -2.96 0.00 0.00 64.34 62.41 1tum n VAL 8 Cb 0.32 -1.50 0.01 0.00 -1.06 0.00 0.00 33.84 31.61 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 1.86 -2.05 3.18 7.55 0.00 -0.74 -4.53 105.19 110.45 1tum n GLY 9 Ca 0.00 0.97 -0.35 0.00 0.00 0.00 0.00 46.02 46.64 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 0.08 0.00 -3.67 -0.61 5.41 -1.24 -4.43 119.36 114.91 1tum n ILE 10 Ca 0.06 -0.20 -0.30 0.00 1.00 0.00 0.00 62.75 63.31 1tum n ILE 10 Cb 0.34 -0.38 -0.14 0.00 -0.71 0.00 0.00 39.64 38.75 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 -2.16 0.84 1.08 1.39 -4.36 -1.26 -1.33 121.20 115.40 1tum s ILE 11 Ca 0.49 -1.76 -0.18 0.00 -0.26 0.00 0.00 60.65 58.94 1tum s ILE 11 Cb -0.05 -1.62 0.25 0.00 1.25 0.00 0.00 42.46 42.30 1tum s ILE 11 CO 0.67 -0.80 1.28 -0.13 0.24 0.00 0.00 174.94 176.20 1tum s ARG 12 N 1.17 -0.28 0.45 0.37 0.52 -1.03 -0.62 118.95 119.52 1tum s ARG 12 Ca 0.14 -0.43 0.00 0.00 -0.52 0.00 0.00 55.73 54.92 1tum s ARG 12 Cb -0.20 -1.74 0.00 0.00 0.52 0.00 0.00 34.95 33.53 1tum s ARG 12 CO -0.14 -3.03 0.00 -1.71 0.02 0.00 0.00 175.30 170.45 1tum n ASN 13 N -4.19 -3.87 0.00 0.23 5.15 -0.10 -4.22 115.26 108.26 1tum n ASN 13 Ca 0.16 0.86 -0.01 0.00 -0.60 0.00 0.00 54.58 54.99 1tum n ASN 13 Cb 0.59 3.62 -0.11 0.00 -0.53 0.00 0.00 39.78 43.36 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 -3.42 0.64 0.00 1.20 4.07 -1.26 -4.77 120.64 117.09 1tum n GLU 14 Ca 0.00 0.15 0.00 0.00 -0.06 0.00 0.00 57.16 57.25 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 -2.81 0.00 -1.95 4.31 2.85 -1.26 -4.89 115.26 111.51 1tum n ASN 15 Ca -0.13 0.00 -0.04 0.00 -0.11 0.00 0.00 54.58 54.30 1tum n ASN 15 Cb 0.87 0.23 0.05 0.00 1.24 0.00 0.00 39.78 42.17 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 -1.94 -1.25 -4.57 1.20 5.15 -1.26 -4.80 115.26 107.78 1tum n ASN 16 Ca 0.00 -2.10 -0.39 0.00 -0.60 0.00 0.00 54.58 51.49 1tum n ASN 16 Cb 0.00 0.52 -0.02 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 0.07 3.56 0.29 1.20 0.41 -1.23 -4.24 118.70 118.76 1tum s GLU 17 Ca 0.05 -1.35 -0.28 0.00 -0.41 0.00 0.00 54.97 52.98 1tum s GLU 17 Cb 0.26 -5.39 -0.09 0.00 -1.78 0.00 0.00 34.13 27.12 1tum s GLU 17 CO -0.07 -2.46 0.96 0.96 -0.49 0.00 0.00 175.26 174.16 1tum s ILE 18 N 5.60 4.06 -0.08 -1.63 -0.00 -1.17 -0.92 121.20 127.06 1tum s ILE 18 Ca 0.53 1.86 -0.03 0.00 -0.00 0.00 0.00 60.65 63.00 1tum s ILE 18 Cb 0.01 -4.10 -0.11 0.00 -0.00 0.00 0.00 42.46 38.26 1tum s ILE 18 CO -0.01 0.28 2.89 0.33 -0.00 0.00 0.00 174.94 178.43 1tum n PHE 19 N 0.91 0.30 -2.48 1.37 7.35 0.21 0.34 117.46 125.45 1tum n PHE 19 Ca 0.00 -1.43 -0.33 0.00 -0.76 0.00 0.00 57.45 54.94 1tum n PHE 19 Cb 0.48 -1.17 -0.04 0.00 0.35 0.00 0.00 39.48 39.10 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 0.06 4.37 -0.87 -2.13 2.07 -1.09 -2.01 121.20 121.61 1tum s ILE 20 Ca 0.42 1.25 -0.25 0.00 -1.41 0.00 0.00 60.65 60.66 1tum s ILE 20 Cb 0.22 -3.64 -0.08 0.00 0.13 0.00 0.00 42.46 39.09 1tum s ILE 20 CO -0.02 -0.54 2.10 0.28 -1.91 0.00 0.00 174.94 174.85 1tum s THR 21 N -2.45 3.30 -1.18 4.00 -1.32 -1.26 -0.69 115.64 116.03 1tum s THR 21 Ca 0.61 -0.25 -0.16 0.00 -1.21 0.00 0.00 61.69 60.68 1tum s THR 21 Cb -0.11 -3.68 0.14 0.00 -1.51 0.00 0.00 72.50 67.35 1tum s THR 21 CO 0.26 -0.63 1.46 -0.60 -2.21 0.00 0.00 174.62 172.90 1tum s ARG 22 N 7.65 3.99 -0.45 7.08 6.06 -1.26 -4.29 118.95 137.73 1tum s ARG 22 Ca 0.78 -2.31 -0.07 0.00 -2.50 0.00 0.00 55.73 51.63 1tum s ARG 22 Cb -0.09 -5.15 0.01 0.00 0.06 0.00 0.00 34.95 29.78 1tum s ARG 22 CO 0.02 -1.88 0.39 2.89 -2.50 0.00 0.00 175.30 174.22 1tum n ARG 23 N 6.43 -1.04 -0.31 5.12 1.85 -1.25 -4.73 116.66 122.73 1tum n ARG 23 Ca 0.37 0.58 -0.01 0.00 -1.00 0.00 0.00 57.85 57.79 1tum n ARG 23 Cb 0.45 -1.35 0.04 0.00 -1.05 0.00 0.00 32.46 30.55 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 1.22 0.18 -3.15 2.89 0.00 -1.95 -3.40 119.26 115.05 1tum h ALA 24 Ca -0.40 0.26 -0.07 0.00 0.00 0.00 0.00 54.91 54.70 1tum h ALA 24 Cb 0.89 0.88 0.03 0.00 0.00 0.00 0.00 17.79 19.58 1tum h ALA 24 CO 0.21 -0.60 0.07 0.00 0.00 0.00 0.00 179.25 178.93 1tum n ALA 25 N -3.37 -0.24 -2.57 0.00 0.00 -1.26 -4.89 120.51 108.18 1tum n ALA 25 Ca 0.09 -0.27 -0.43 0.00 0.00 0.00 0.00 53.44 52.83 1tum n ALA 25 Cb 0.40 -0.01 -0.00 0.00 0.00 0.00 0.00 19.45 19.83 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 -1.76 6.80 0.45 0.00 1.01 -1.26 -4.75 116.67 117.16 1tum s ASP 26 Ca 0.12 -2.38 0.11 0.00 0.71 0.00 0.00 52.55 51.12 1tum s ASP 26 Cb -0.00 -2.58 1.00 0.00 1.01 0.00 0.00 42.92 42.35 1tum s ASP 26 CO 0.08 -1.21 2.05 0.00 0.21 0.00 0.00 175.17 176.31 1tum h ALA 27 N 7.74 1.77 -1.48 5.23 0.00 -1.91 -3.44 119.26 127.16 1tum h ALA 27 Ca 0.43 -0.07 -0.33 0.00 0.00 0.00 0.00 54.91 54.94 1tum h ALA 27 Cb 0.88 -0.07 -0.12 0.00 0.00 0.00 0.00 17.79 18.48 1tum h ALA 27 CO 1.46 0.19 -0.31 0.72 0.00 0.00 0.00 179.25 181.30 1tum n HIS 28 N -4.44 -0.34 0.00 0.00 8.25 -1.26 -4.79 115.22 112.63 1tum n HIS 28 Ca -0.01 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.45 1tum n HIS 28 Cb 0.13 -2.97 0.00 0.00 1.12 0.00 0.00 29.99 28.27 1tum n HIS 28 CO 0.00 0.00 0.00 -1.33 0.64 0.00 0.00 176.34 175.65 1tum n MET 29 N -2.16 0.00 0.00 -0.41 2.81 -1.26 -5.10 117.12 111.00 1tum n MET 29 Ca -0.17 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 55.72 1tum n MET 29 Cb 0.54 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 33.05 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 1.57 3.04 0.00 -1.26 -4.97 120.51 115.89 1tum n ALA 30 Ca 0.00 0.00 0.01 0.00 0.00 0.00 0.00 53.44 53.45 1tum n ALA 30 Cb 0.00 0.00 0.03 0.00 0.00 0.00 0.00 19.45 19.48 1tum n ALA 30 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79 1tum n ASN 31 N 0.00 0.57 -2.69 0.00 5.15 -1.26 -4.40 115.26 112.64 1tum n ASN 31 Ca 0.00 -2.02 -0.26 0.00 -0.60 0.00 0.00 54.58 51.70 1tum n ASN 31 Cb 0.00 -0.16 -0.09 0.00 -0.53 0.00 0.00 39.78 39.00 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 -0.24 2.94 -3.90 1.20 0.00 -1.22 -4.13 118.16 112.82 1tum n LYS 32 Ca 0.02 -1.82 -0.29 0.00 0.00 0.00 0.00 58.31 56.22 1tum n LYS 32 Cb 0.12 -2.38 -0.13 0.00 0.00 0.00 0.00 35.03 32.64 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 -0.35 4.50 0.00 3.14 1.43 -0.93 -3.78 118.68 122.70 1tum s LEU 33 Ca 0.66 -3.52 0.00 0.00 -1.03 0.00 0.00 54.13 50.24 1tum s LEU 33 Cb 0.26 -1.59 0.00 0.00 0.03 0.00 0.00 46.19 44.89 1tum s LEU 33 CO -0.05 -0.14 0.00 1.21 0.23 0.00 0.00 176.35 177.60 1tum n GLU 34 N 2.41 3.51 -3.73 1.70 2.13 -1.26 -3.95 120.64 121.46 1tum n GLU 34 Ca 0.15 0.00 -0.17 0.00 0.66 0.00 0.00 57.16 57.80 1tum n GLU 34 Cb 0.34 0.00 -0.17 0.00 0.27 0.00 0.00 31.44 31.89 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 1.89 0.03 -0.66 4.31 0.40 -1.26 -4.73 117.98 117.96 1tum s PHE 35 Ca 0.00 0.20 -0.27 0.00 -0.60 0.00 0.00 56.93 56.27 1tum s PHE 35 Cb 0.00 -0.34 -0.00 0.00 0.51 0.00 0.00 43.02 43.19 1tum s PHE 35 CO 0.00 -0.14 1.63 -1.25 0.70 0.00 0.00 175.22 176.16 1tum s PRO 36 N 1.56 2.85 -0.02 0.24 0.04 -1.26 -4.91 135.00 133.50 1tum s PRO 36 Ca -0.03 0.28 0.01 0.00 0.04 0.00 0.00 61.00 61.31 1tum s PRO 36 Cb -0.13 -4.30 0.01 0.00 0.04 0.00 0.00 34.50 30.12 1tum s PRO 36 CO -0.03 -2.50 -0.03 0.20 0.04 0.00 0.00 177.00 174.68 1tum s GLY 37 N 6.38 0.28 -0.46 0.56 0.00 -1.22 -4.17 107.32 108.69 1tum s GLY 37 Ca 0.55 -0.07 0.03 0.00 0.00 0.00 0.00 44.72 45.24 1tum s GLY 37 CO 0.19 0.17 1.67 0.61 0.00 0.00 0.00 173.10 175.74 1tum n GLY 38 N 3.51 5.63 2.13 0.20 0.00 -1.25 -4.13 105.19 111.28 1tum n GLY 38 Ca -0.19 -2.01 0.00 0.00 0.00 0.00 0.00 46.02 43.81 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 -0.94 -5.63 -2.91 1.61 3.00 -1.26 -4.80 118.16 107.23 1tum n LYS 39 Ca 0.51 3.97 -0.40 0.00 -0.00 0.00 0.00 58.31 62.39 1tum n LYS 39 Cb 0.96 -4.34 -0.05 0.00 0.00 0.00 0.00 35.03 31.59 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 -0.52 4.57 0.00 3.15 -1.16 -1.14 -4.48 121.20 121.61 1tum s ILE 40 Ca 0.00 1.77 0.00 0.00 -0.51 0.00 0.00 60.65 61.91 1tum s ILE 40 Cb 0.00 -4.18 0.00 0.00 0.61 0.00 0.00 42.46 38.89 1tum s ILE 40 CO 0.00 0.39 0.00 -1.84 -2.81 0.00 0.00 174.94 170.68 1tum n GLU 41 N 2.49 0.00 -1.65 3.50 0.28 -1.26 -4.62 120.64 119.37 1tum n GLU 41 Ca -0.02 0.00 -0.41 0.00 -0.16 0.00 0.00 57.16 56.57 1tum n GLU 41 Cb 0.49 0.00 0.01 0.00 1.43 0.00 0.00 31.44 33.37 1tum n GLU 41 CO 0.00 0.00 0.00 -0.12 -0.16 0.00 0.00 177.13 176.85 1tum n MET 42 N -0.33 1.63 0.00 3.44 1.56 -1.26 -4.32 117.12 117.84 1tum n MET 42 Ca 0.00 0.58 0.00 0.00 -0.27 0.00 0.00 57.70 58.01 1tum n MET 42 Cb 0.00 -2.20 0.00 0.00 2.15 0.00 0.00 33.22 33.17 1tum n MET 42 CO 0.00 0.00 0.00 0.41 -0.73 0.00 0.00 175.97 175.65 1tum n GLY 43 N 1.01 3.03 0.00 -5.12 0.00 -1.26 -3.08 105.19 99.76 1tum n GLY 43 Ca 0.08 0.19 0.00 0.00 0.00 0.00 0.00 46.02 46.29 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 8.22 0.00 -4.14 1.61 0.28 -1.26 -5.01 120.64 120.34 1tum n GLU 44 Ca 0.00 0.00 -0.35 0.00 -0.16 0.00 0.00 57.16 56.65 1tum n GLU 44 Cb 0.00 0.00 -0.08 0.00 1.43 0.00 0.00 31.44 32.79 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 4.84 0.46 3.84 2.01 -1.26 -4.95 115.64 120.58 1tum s THR 45 Ca 0.00 -0.11 0.13 0.00 0.31 0.00 0.00 61.69 62.02 1tum s THR 45 Cb 0.00 -3.10 0.13 0.00 0.01 0.00 0.00 72.50 69.54 1tum s THR 45 CO 0.00 0.56 1.35 -0.65 -0.69 0.00 0.00 174.62 175.19 1tum h PRO 46 N 4.88 0.00 0.00 4.92 0.11 -1.97 0.14 132.00 140.08 1tum h PRO 46 Ca -0.52 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.59 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 0.57 0.00 0.00 0.39 -0.21 0.00 0.00 178.00 178.75 1tum n GLU 47 N -2.42 0.00 -0.01 1.05 1.02 -1.26 -1.48 120.64 117.54 1tum n GLU 47 Ca -0.01 0.00 0.23 0.00 -0.02 0.00 0.00 57.16 57.36 1tum n GLU 47 Cb 0.59 -0.46 0.65 0.00 -0.02 0.00 0.00 31.44 32.21 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 0.00 0.32 3.49 4.20 -1.83 0.33 115.11 121.63 1tum h GLN 48 Ca 0.00 0.00 -0.02 0.00 0.06 0.00 0.00 58.65 58.69 1tum h GLN 48 Cb 0.00 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.78 1tum h GLN 48 CO 0.00 0.00 -0.15 0.00 -0.67 0.00 0.00 178.83 178.01 1tum h ALA 49 N 1.19 -0.43 -0.04 3.87 0.00 -0.90 -1.69 119.26 121.26 1tum h ALA 49 Ca 0.30 -0.11 -0.02 0.00 0.00 0.00 0.00 54.91 55.08 1tum h ALA 49 Cb 1.70 0.17 -0.00 0.00 0.00 0.00 0.00 17.79 19.65 1tum h ALA 49 CO -0.00 -0.40 -0.04 -0.24 0.00 0.00 0.00 179.25 178.56 1tum h VAL 50 N -1.10 1.39 -0.77 0.00 3.04 -0.27 0.01 116.25 118.54 1tum h VAL 50 Ca -0.04 -1.22 0.07 0.00 -1.01 0.00 0.00 66.70 64.50 1tum h VAL 50 Cb 0.35 2.12 -0.06 0.00 -2.01 0.00 0.00 31.29 31.69 1tum h VAL 50 CO 0.07 0.33 0.44 1.62 -1.01 0.00 0.00 177.57 179.03 1tum h VAL 51 N -0.37 0.97 -0.04 1.51 3.04 -0.54 0.58 116.25 121.41 1tum h VAL 51 Ca 0.01 -0.27 -0.21 0.00 -1.01 0.00 0.00 66.70 65.21 1tum h VAL 51 Cb 0.55 0.10 0.00 0.00 -2.01 0.00 0.00 31.29 29.94 1tum h VAL 51 CO 0.01 0.14 -0.85 0.03 -1.01 0.00 0.00 177.57 175.89 1tum h ARG 52 N 0.79 0.43 0.00 4.17 2.47 -1.30 -1.89 114.38 119.05 1tum h ARG 52 Ca 0.35 -0.41 0.00 0.00 -1.26 0.00 0.00 59.98 58.66 1tum h ARG 52 Cb 0.24 0.10 0.00 0.00 -1.65 0.00 0.00 29.97 28.66 1tum h ARG 52 CO -0.20 1.06 0.00 0.93 0.56 0.00 0.00 179.97 182.32 1tum h GLU 53 N 0.26 0.00 0.03 0.04 4.39 0.09 -1.47 114.58 117.92 1tum h GLU 53 Ca -0.06 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.64 1tum h GLU 53 Cb 1.47 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 30.12 1tum h GLU 53 CO 0.15 0.00 -0.02 -0.07 -1.16 0.00 0.00 179.01 177.91 1tum h LEU 54 N 0.00 -0.04 0.21 1.33 -0.00 0.90 -3.19 115.31 114.53 1tum h LEU 54 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.89 1tum h LEU 54 Cb 0.31 0.01 -0.02 0.00 -0.00 0.00 0.00 40.66 40.96 1tum h LEU 54 CO 0.00 0.32 -0.21 0.06 -0.00 0.00 0.00 178.44 178.60 1tum h GLN 55 N -0.73 -0.44 -0.17 1.13 3.07 -1.34 -1.05 115.11 115.58 1tum h GLN 55 Ca -0.00 0.03 0.05 0.00 0.09 0.00 0.00 58.65 58.81 1tum h GLN 55 Cb 0.03 0.10 -0.01 0.00 0.08 0.00 0.00 27.48 27.69 1tum h GLN 55 CO 0.01 -0.29 0.53 1.05 0.09 0.00 0.00 178.83 180.21 1tum h GLU 56 N -0.46 0.00 0.00 0.06 -0.00 -1.44 -3.21 114.58 109.53 1tum h GLU 56 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.36 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 -0.05 0.00 0.00 0.39 -0.00 0.00 0.00 179.01 179.35 1tum n GLU 57 N -3.04 0.00 0.00 1.06 1.02 -0.40 -4.91 120.64 114.37 1tum n GLU 57 Ca 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.16 1tum n GLU 57 Cb 0.62 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 32.04 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 -1.19 -5.05 118.33 115.02 1tum n VAL 58 Ca 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 64.34 64.38 1tum n VAL 58 Cb 0.00 -0.16 0.00 0.00 -0.91 0.00 0.00 33.84 32.77 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 2.45 0.00 0.00 2.92 0.00 -1.21 -5.02 105.19 104.32 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 0.03 -0.61 -5.35 -1.26 -5.06 119.36 107.12 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 -0.24 7.28 -1.04 -1.26 -4.93 114.28 114.09 1tum n THR 61 Ca 0.00 0.00 -0.12 0.00 -2.04 0.00 0.00 64.05 61.89 1tum n THR 61 Cb 0.00 -0.00 0.11 0.00 -1.82 0.00 0.00 70.33 68.61 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 -2.64 -2.79 0.00 -2.82 -0.04 -1.26 -4.83 135.00 120.62 1tum n PRO 62 Ca 0.00 -0.58 0.00 0.00 -0.04 0.00 0.00 63.50 62.88 1tum n PRO 62 Cb 0.00 -0.70 0.00 0.00 -0.04 0.00 0.00 33.50 32.76 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 -3.28 0.00 -4.20 0.54 10.64 -0.78 -4.19 117.38 116.10 1tum n GLN 63 Ca 0.05 0.00 -0.30 0.00 -1.83 0.00 0.00 57.00 54.93 1tum n GLN 63 Cb 0.23 0.00 -0.07 0.00 -0.86 0.00 0.00 30.24 29.54 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 -1.42 -0.95 2.61 -0.00 -1.26 -1.47 115.22 112.73 1tum n HIS 64 Ca 0.00 0.67 -0.35 0.00 0.46 0.00 0.00 57.72 58.50 1tum n HIS 64 Cb 0.00 -3.10 0.06 0.00 -0.12 0.00 0.00 29.99 26.83 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 -4.48 -4.25 -3.67 1.57 1.16 -1.26 -4.32 117.46 102.21 1tum n PHE 65 Ca -0.28 0.05 -0.12 0.00 -1.87 0.00 0.00 57.45 55.23 1tum n PHE 65 Cb 0.67 -1.51 -0.08 0.00 -1.61 0.00 0.00 39.48 36.95 1tum n PHE 65 CO 0.00 0.00 0.00 -1.12 -1.87 0.00 0.00 176.76 173.77 1tum s SER 66 N -1.23 -0.68 0.00 5.98 0.01 0.17 -4.86 113.70 113.08 1tum s SER 66 Ca 0.44 1.24 0.00 0.00 1.31 0.00 0.00 55.95 58.94 1tum s SER 66 Cb -0.18 1.22 0.00 0.00 0.21 0.00 0.00 66.02 67.27 1tum s SER 66 CO 0.79 -0.21 0.90 -0.11 0.41 0.00 0.00 173.24 175.02 1tum n LEU 67 N 3.23 0.00 0.00 2.44 0.00 -1.26 0.28 117.00 121.69 1tum n LEU 67 Ca -0.16 0.90 0.00 0.00 0.00 0.00 0.00 56.01 56.75 1tum n LEU 67 Cb 0.56 -0.40 0.00 0.00 0.00 0.00 0.00 43.42 43.58 1tum n LEU 67 CO 0.05 -0.40 0.00 0.33 0.00 0.00 0.00 177.39 177.37 1tum n PHE 68 N -1.73 0.00 0.00 1.96 7.35 -1.26 -3.27 117.46 120.51 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 -3.83 -4.13 4.07 -1.26 -5.12 120.64 110.37 1tum n GLU 69 Ca 0.00 0.00 -0.23 0.00 -0.06 0.00 0.00 57.16 56.87 1tum n GLU 69 Cb 0.00 0.00 -0.05 0.00 -0.06 0.00 0.00 31.44 31.33 1tum n GLU 69 CO 0.00 0.00 0.00 -1.59 -0.06 0.00 0.00 177.13 175.48 1tum s LYS 70 N 0.00 2.38 0.38 5.31 -2.85 -1.26 -4.19 119.74 119.51 1tum s LYS 70 Ca 0.00 -1.70 0.06 0.00 -1.00 0.00 0.00 55.97 53.33 1tum s LYS 70 Cb 0.00 -2.19 -0.07 0.00 -2.06 0.00 0.00 37.83 33.51 1tum s LYS 70 CO 0.00 -0.19 0.02 -0.48 0.10 0.00 0.00 175.35 174.81 1tum s LEU 71 N -4.04 2.64 -0.40 2.77 0.05 -1.24 -4.90 118.68 113.55 1tum s LEU 71 Ca 0.44 -1.37 0.04 0.00 0.05 0.00 0.00 54.13 53.29 1tum s LEU 71 Cb -0.00 -0.72 0.16 0.00 -2.05 0.00 0.00 46.19 43.58 1tum s LEU 71 CO 0.25 -0.50 0.41 -0.70 -0.55 0.00 0.00 176.35 175.26 1tum s GLU 72 N -3.77 0.78 -0.15 1.48 2.12 -1.26 -2.62 118.70 115.28 1tum s GLU 72 Ca 0.35 -1.28 -0.28 0.00 0.36 0.00 0.00 54.97 54.12 1tum s GLU 72 Cb 0.09 -0.85 -0.01 0.00 0.26 0.00 0.00 34.13 33.62 1tum s GLU 72 CO 0.17 -1.27 0.97 -0.47 -0.54 0.00 0.00 175.26 174.11 1tum s TYR 73 N 0.93 3.45 -0.47 5.30 6.14 -1.25 -4.99 117.35 126.46 1tum s TYR 73 Ca 0.23 1.47 -0.21 0.00 0.64 0.00 0.00 57.07 59.21 1tum s TYR 73 Cb -0.08 -3.16 0.03 0.00 0.42 0.00 0.00 41.96 39.17 1tum s TYR 73 CO -0.07 -0.28 0.67 -2.00 0.64 0.00 0.00 175.55 174.50 1tum s GLU 74 N 2.31 3.24 0.85 4.97 2.12 -1.26 -3.54 118.70 127.38 1tum s GLU 74 Ca 0.45 -0.49 -0.12 0.00 0.36 0.00 0.00 54.97 55.16 1tum s GLU 74 Cb -0.17 -4.00 0.10 0.00 0.26 0.00 0.00 34.13 30.33 1tum s GLU 74 CO 0.14 -1.11 1.17 -0.06 -0.54 0.00 0.00 175.26 174.86 1tum s PHE 75 N 2.89 2.74 0.35 5.30 0.40 -0.78 -4.91 117.98 123.98 1tum s PHE 75 Ca 0.21 0.77 0.13 0.00 -0.60 0.00 0.00 56.93 57.44 1tum s PHE 75 Cb -0.15 -3.49 0.95 0.00 0.51 0.00 0.00 43.02 40.84 1tum s PHE 75 CO 0.17 -2.01 1.77 -1.35 0.70 0.00 0.00 175.22 174.50 1tum h PRO 76 N -1.23 0.52 -0.14 0.24 0.11 -2.05 -3.20 132.00 126.26 1tum h PRO 76 Ca -0.47 -0.03 -0.21 0.00 0.11 0.00 0.00 66.00 65.40 1tum h PRO 76 Cb 1.33 -0.12 -0.20 0.00 0.11 0.00 0.00 31.00 32.11 1tum h PRO 76 CO 0.63 0.35 -0.48 -3.47 -0.21 0.00 0.00 178.00 174.82 1tum n ASP 77 N -4.72 -0.93 -3.38 -2.05 2.03 -1.26 -5.03 116.55 101.21 1tum n ASP 77 Ca 0.25 -2.29 -0.16 0.00 0.52 0.00 0.00 54.79 53.10 1tum n ASP 77 Cb 0.75 0.52 -0.09 0.00 -0.72 0.00 0.00 41.12 41.58 1tum n ASP 77 CO 0.00 0.00 0.00 -0.13 -1.92 0.00 0.00 177.20 175.15 1tum s ARG 78 N -0.66 0.42 -0.88 -0.67 1.81 -1.21 -2.60 118.95 115.16 1tum s ARG 78 Ca 0.16 -0.29 -0.25 0.00 -1.72 0.00 0.00 55.73 53.63 1tum s ARG 78 Cb 0.42 -0.63 0.04 0.00 -0.45 0.00 0.00 34.95 34.33 1tum s ARG 78 CO -0.09 -1.07 1.38 -1.01 -0.68 0.00 0.00 175.30 173.82 1tum s HIS 79 N 2.15 2.40 0.32 -0.53 3.76 -1.00 -1.86 115.29 120.53 1tum s HIS 79 Ca 0.11 -0.43 0.07 0.00 -0.15 0.00 0.00 55.06 54.66 1tum s HIS 79 Cb -0.14 -4.66 -0.02 0.00 1.11 0.00 0.00 32.58 28.88 1tum s HIS 79 CO -0.25 -2.01 0.39 0.42 -0.85 0.00 0.00 174.74 172.44 1tum s ILE 80 N 5.43 4.02 0.01 0.60 1.09 -1.23 -1.96 121.20 129.16 1tum s ILE 80 Ca 0.41 -1.13 -0.12 0.00 -1.10 0.00 0.00 60.65 58.71 1tum s ILE 80 Cb -0.04 -3.38 0.02 0.00 -1.06 0.00 0.00 42.46 38.00 1tum s ILE 80 CO 0.02 -0.18 0.26 -0.89 -0.10 0.00 0.00 174.94 174.05 1tum s THR 81 N -2.20 0.07 -0.42 2.92 2.01 -0.47 -3.91 115.64 113.65 1tum s THR 81 Ca 0.42 -0.62 0.05 0.00 0.31 0.00 0.00 61.69 61.85 1tum s THR 81 Cb -0.08 -0.69 0.18 0.00 0.01 0.00 0.00 72.50 71.92 1tum s THR 81 CO 0.29 -0.34 0.40 -0.11 -0.69 0.00 0.00 174.62 174.17 1tum n LEU 82 N 1.09 -0.86 -4.52 4.42 7.94 -1.08 0.28 117.00 124.27 1tum n LEU 82 Ca -0.21 -4.19 -0.48 0.00 -1.11 0.00 0.00 56.01 50.01 1tum n LEU 82 Cb 0.57 0.58 -0.06 0.00 0.53 0.00 0.00 43.42 45.04 1tum n LEU 82 CO 0.22 1.88 1.77 0.79 -1.11 0.00 0.00 177.39 180.94 1tum n TRP 83 N 2.79 1.80 -2.26 1.96 7.02 0.47 -3.69 117.44 125.52 1tum n TRP 83 Ca 0.28 0.13 -0.43 0.00 -1.02 0.00 0.00 57.50 56.47 1tum n TRP 83 Cb 0.49 -2.60 0.00 0.00 -2.42 0.00 0.00 31.31 26.78 1tum n TRP 83 CO 0.00 0.00 0.00 1.19 -2.02 0.00 0.00 177.69 176.86 1tum n PHE 84 N 9.94 3.31 -2.34 -5.99 3.01 -1.26 -1.80 117.46 122.33 1tum n PHE 84 Ca 0.36 -2.88 -0.35 0.00 1.01 0.00 0.00 57.45 55.58 1tum n PHE 84 Cb 0.30 -2.13 -0.04 0.00 -0.01 0.00 0.00 39.48 37.60 1tum n PHE 84 CO 0.00 0.00 0.00 -1.58 1.01 0.00 0.00 176.76 176.19 1tum s TRP 85 N 1.25 2.28 0.14 1.38 0.52 -1.25 -4.24 118.94 119.01 1tum s TRP 85 Ca 0.42 -0.36 -0.31 0.00 0.02 0.00 0.00 56.10 55.87 1tum s TRP 85 Cb 0.09 -4.41 -0.09 0.00 -1.15 0.00 0.00 33.47 27.92 1tum s TRP 85 CO -0.01 -1.74 1.42 -0.51 0.02 0.00 0.00 176.95 176.12 1tum s LEU 86 N 7.26 4.38 0.55 2.99 2.01 0.80 -3.62 118.68 133.05 1tum s LEU 86 Ca 0.58 2.42 0.04 0.00 0.01 0.00 0.00 54.13 57.18 1tum s LEU 86 Cb -0.01 -3.59 0.04 0.00 0.01 0.00 0.00 46.19 42.63 1tum s LEU 86 CO -0.00 -0.68 0.35 0.68 1.01 0.00 0.00 176.35 177.71 1tum s VAL 87 N 0.94 1.49 0.00 -1.59 -7.23 -0.44 0.42 120.40 113.99 1tum s VAL 87 Ca 0.65 -1.57 0.00 0.00 -1.81 0.00 0.00 61.98 59.25 1tum s VAL 87 Cb -0.39 -2.05 0.00 0.00 0.56 0.00 0.00 36.38 34.50 1tum s VAL 87 CO 0.32 0.00 0.36 -0.62 -0.31 0.00 0.00 175.10 174.85 1tum n GLU 88 N -1.73 0.00 -2.70 4.82 1.02 -0.54 -2.47 120.64 119.04 1tum n GLU 88 Ca -0.05 0.00 -0.07 0.00 -0.02 0.00 0.00 57.16 57.02 1tum n GLU 88 Cb 0.65 0.00 0.11 0.00 -0.02 0.00 0.00 31.44 32.18 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 1.16 -1.06 3.49 -4.01 -1.17 -4.72 116.66 110.35 1tum n ARG 89 Ca 0.00 -1.79 -0.30 0.00 -1.04 0.00 0.00 57.85 54.72 1tum n ARG 89 Cb 0.48 -0.10 0.15 0.00 -3.04 0.00 0.00 32.46 29.95 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 0.20 2.11 0.10 2.89 -2.14 -1.26 -1.87 118.94 118.97 1tum s TRP 90 Ca 0.21 1.34 -0.21 0.00 2.66 0.00 0.00 56.10 60.10 1tum s TRP 90 Cb 0.38 -3.17 -0.07 0.00 -3.10 0.00 0.00 33.47 27.51 1tum s TRP 90 CO -0.09 -2.61 0.62 -2.00 -2.66 0.00 0.00 176.95 170.22 1tum s GLU 91 N -4.83 4.29 0.00 3.25 2.12 -1.26 -4.74 118.70 117.52 1tum s GLU 91 Ca 0.64 0.84 0.00 0.00 0.36 0.00 0.00 54.97 56.81 1tum s GLU 91 Cb -0.19 -3.23 0.00 0.00 0.26 0.00 0.00 34.13 30.96 1tum s GLU 91 CO 0.58 0.62 0.00 0.41 -0.54 0.00 0.00 175.26 176.33 1tum n GLY 92 N 1.65 0.21 3.93 -1.50 0.00 -1.26 -4.28 105.19 103.94 1tum n GLY 92 Ca -0.09 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.71 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 3.30 0.00 1.61 -1.05 -1.26 -5.12 118.70 116.18 1tum s GLU 93 Ca 0.00 -0.83 0.00 0.00 -0.15 0.00 0.00 54.97 53.99 1tum s GLU 93 Cb 0.00 -2.81 0.00 0.00 -0.44 0.00 0.00 34.13 30.88 1tum s GLU 93 CO 0.00 0.43 0.00 -0.35 0.95 0.00 0.00 175.26 176.29 1tum n PRO 94 N -1.28 1.01 0.00 -4.83 -0.04 -1.26 -4.77 135.00 123.83 1tum n PRO 94 Ca -0.09 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.37 1tum n PRO 94 Cb 0.57 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 34.03 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 -0.22 0.00 0.84 0.54 4.27 -1.26 -4.57 117.44 117.03 1tum n TRP 95 Ca 0.00 0.00 0.09 0.00 -3.89 0.00 0.00 57.50 53.70 1tum n TRP 95 Cb 0.00 0.00 -0.03 0.00 -1.36 0.00 0.00 31.31 29.92 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 -0.19 3.70 -1.67 0.00 -1.26 -4.39 105.19 101.39 1tum n GLY 96 Ca 0.00 -0.53 -0.42 0.00 0.00 0.00 0.00 46.02 45.07 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 -2.29 4.50 0.00 1.61 -2.85 -1.26 -3.37 119.74 116.08 1tum s LYS 97 Ca 0.13 1.32 0.00 0.00 -1.00 0.00 0.00 55.97 56.42 1tum s LYS 97 Cb 0.15 -3.48 0.00 0.00 -2.06 0.00 0.00 37.83 32.43 1tum s LYS 97 CO 0.54 -0.11 0.00 -1.91 0.10 0.00 0.00 175.35 173.97 1tum n GLU 98 N 4.22 0.00 0.10 1.78 4.07 -1.26 -4.71 120.64 124.84 1tum n GLU 98 Ca 0.06 0.00 0.12 0.00 -0.06 0.00 0.00 57.16 57.27 1tum n GLU 98 Cb 0.50 0.00 0.02 0.00 -0.06 0.00 0.00 31.44 31.90 1tum n GLU 98 CO 0.00 0.00 0.00 0.78 -0.06 0.00 0.00 177.13 177.85 1tum h GLY 99 N 0.00 0.00 -2.24 8.31 0.00 -1.95 -3.47 103.07 103.73 1tum h GLY 99 Ca 0.00 0.00 -0.55 0.00 0.00 0.00 0.00 47.33 46.78 1tum h GLY 99 CO 0.00 0.00 0.52 1.62 0.00 0.00 0.00 176.54 178.68 1tum s GLN 100 N -3.34 2.77 0.22 4.80 2.00 -1.26 -4.91 119.66 119.94 1tum s GLN 100 Ca 0.00 2.04 -0.04 0.00 -2.00 0.00 0.00 55.36 55.37 1tum s GLN 100 Cb 0.10 -1.95 0.21 0.00 0.80 0.00 0.00 33.01 32.17 1tum s GLN 100 CO 0.78 -1.42 1.64 -1.00 -0.50 0.00 0.00 175.29 174.79 1tum h PRO 101 N 0.81 0.76 -4.41 1.67 0.13 -1.94 -3.45 132.00 125.56 1tum h PRO 101 Ca -0.51 -0.30 0.00 0.00 -0.87 0.00 0.00 66.00 64.32 1tum h PRO 101 Cb 1.32 -0.04 0.00 0.00 0.13 0.00 0.00 31.00 32.41 1tum h PRO 101 CO 0.54 0.91 -0.99 0.41 -0.23 0.00 0.00 178.00 178.64 1tum n GLY 102 N -0.27 -5.36 3.27 1.56 0.00 -1.26 -4.94 105.19 98.19 1tum n GLY 102 Ca 0.00 -0.26 -0.10 0.00 0.00 0.00 0.00 46.02 45.66 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 -1.04 0.36 0.10 1.61 4.04 0.13 -4.82 118.70 119.09 1tum s GLU 103 Ca 0.00 0.90 -0.35 0.00 0.04 0.00 0.00 54.97 55.55 1tum s GLU 103 Cb 0.00 0.12 -0.17 0.00 0.02 0.00 0.00 34.13 34.10 1tum s GLU 103 CO 0.00 -0.20 1.11 0.91 -1.84 0.00 0.00 175.26 175.25 1tum n TRP 104 N 4.75 0.98 -4.09 4.83 8.01 -1.23 -2.67 117.44 128.03 1tum n TRP 104 Ca -0.17 0.81 -0.30 0.00 -1.31 0.00 0.00 57.50 56.53 1tum n TRP 104 Cb 0.53 -2.21 -0.16 0.00 -2.01 0.00 0.00 31.31 27.46 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 -0.12 2.33 -0.09 -0.99 1.75 0.15 -4.85 119.30 117.49 1tum s MET 105 Ca 0.80 -0.57 -0.04 0.00 -1.25 0.00 0.00 55.69 54.62 1tum s MET 105 Cb -1.01 -2.11 -0.14 0.00 2.84 0.00 0.00 34.83 34.42 1tum s MET 105 CO 0.53 -0.21 3.09 -1.13 -0.65 0.00 0.00 175.02 176.64 1tum n SER 106 N 4.69 5.53 -0.05 1.11 3.41 -1.26 -3.02 113.62 124.03 1tum n SER 106 Ca -0.17 -2.62 -0.09 0.00 -0.26 0.00 0.00 58.87 55.72 1tum n SER 106 Cb 0.50 -1.31 -0.03 0.00 -0.26 0.00 0.00 64.21 63.11 1tum n SER 106 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 175.04 175.13 1tum h LEU 107 N 4.30 0.21 -1.50 1.04 6.46 -1.95 -3.49 115.31 120.38 1tum h LEU 107 Ca 0.19 0.00 0.00 0.00 -0.12 0.00 0.00 57.88 57.96 1tum h LEU 107 Cb 1.26 -0.04 0.00 0.00 -0.73 0.00 0.00 40.66 41.14 1tum h LEU 107 CO 0.32 0.15 0.00 0.52 -0.62 0.00 0.00 178.44 178.82 1tum n VAL 108 N -4.96 -1.72 -3.40 1.05 0.31 -1.26 -4.82 118.33 103.52 1tum n VAL 108 Ca -0.03 0.00 -0.28 0.00 -0.01 0.00 0.00 64.34 64.03 1tum n VAL 108 Cb 0.04 -2.36 0.03 0.00 -0.91 0.00 0.00 33.84 30.64 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 0.42 0.04 3.06 2.92 0.00 -1.26 -4.77 105.19 105.60 1tum n GLY 109 Ca 0.00 0.85 -0.36 0.00 0.00 0.00 0.00 46.02 46.51 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 0.22 -4.15 0.00 0.99 4.77 -1.22 -4.84 117.00 112.76 1tum n LEU 110 Ca -0.06 0.11 0.00 0.00 -0.03 0.00 0.00 56.01 56.03 1tum n LEU 110 Cb 0.62 -0.72 0.00 0.00 -2.33 0.00 0.00 43.42 40.99 1tum n LEU 110 CO 0.41 -4.35 0.01 -3.20 -1.33 0.00 0.00 177.39 168.92 1tum n ASN 111 N 2.65 0.02 0.00 -1.43 2.85 -1.25 -3.76 115.26 114.35 1tum n ASN 111 Ca -0.01 -0.33 0.00 0.00 -0.11 0.00 0.00 54.58 54.13 1tum n ASN 111 Cb 0.63 0.05 0.00 0.00 1.24 0.00 0.00 39.78 41.71 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 -0.05 0.00 0.27 5.20 0.00 -1.26 -4.59 120.51 120.07 1tum n ALA 112 Ca 0.00 0.00 0.17 0.00 0.00 0.00 0.00 53.44 53.61 1tum n ALA 112 Cb 0.07 0.00 0.92 0.00 0.00 0.00 0.00 19.45 20.44 1tum n ALA 112 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.50 177.72 1tum h ASP 113 N 0.00 0.00 0.00 0.00 1.82 -1.95 0.84 116.42 117.13 1tum h ASP 113 Ca 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.64 1tum h ASP 113 Cb 0.00 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.01 1tum h ASP 113 CO 0.00 0.00 -1.21 0.47 -1.61 0.00 0.00 179.24 176.89 1tum n ASP 114 N -3.67 0.82 -4.86 2.28 8.00 -1.26 -4.59 116.55 113.26 1tum n ASP 114 Ca -0.01 -0.59 -0.36 0.00 0.71 0.00 0.00 54.79 54.55 1tum n ASP 114 Cb 0.20 1.31 -0.06 0.00 -0.02 0.00 0.00 41.12 42.55 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 -2.91 3.62 0.26 1.24 0.40 0.29 -2.19 117.98 118.69 1tum s PHE 115 Ca 0.02 0.76 -0.31 0.00 -0.60 0.00 0.00 56.93 56.80 1tum s PHE 115 Cb 0.13 -2.13 -0.12 0.00 0.51 0.00 0.00 43.02 41.41 1tum s PHE 115 CO 0.75 0.59 1.66 -2.14 0.70 0.00 0.00 175.22 176.78 1tum s PRO 116 N -1.59 4.12 0.42 0.24 0.02 -1.25 -4.85 135.00 132.11 1tum s PRO 116 Ca 0.28 2.61 0.25 0.00 0.02 0.00 0.00 61.00 64.15 1tum s PRO 116 Cb -0.14 -3.04 1.35 0.00 0.02 0.00 0.00 34.50 32.69 1tum s PRO 116 CO 0.15 -0.69 1.74 -1.35 -0.33 0.00 0.00 177.00 176.52 1tum h PRO 117 N 5.66 0.00 -0.04 5.54 0.11 -1.96 -2.92 132.00 138.40 1tum h PRO 117 Ca -0.45 0.00 0.03 0.00 0.11 0.00 0.00 66.00 65.69 1tum h PRO 117 Cb 1.21 0.00 -0.06 0.00 0.11 0.00 0.00 31.00 32.26 1tum h PRO 117 CO 0.86 0.00 -0.42 0.00 -0.21 0.00 0.00 178.00 178.23 1tum h ALA 118 N 1.76 -0.65 -0.33 -0.75 0.00 -2.01 -0.69 119.26 116.58 1tum h ALA 118 Ca 0.00 -0.03 -0.36 0.00 0.00 0.00 0.00 54.91 54.52 1tum h ALA 118 Cb 0.20 0.76 -0.13 0.00 0.00 0.00 0.00 17.79 18.61 1tum h ALA 118 CO 0.00 -0.95 0.13 0.09 0.00 0.00 0.00 179.25 178.52 1tum n ASN 119 N -5.45 6.03 -0.23 0.00 4.13 -1.10 -4.62 115.26 114.02 1tum n ASN 119 Ca -0.05 -2.92 -0.01 0.00 1.68 0.00 0.00 54.58 53.27 1tum n ASN 119 Cb 0.37 -1.27 0.10 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 2.76 0.65 0.18 3.52 5.08 -1.30 -0.61 114.58 124.85 1tum h GLU 120 Ca 0.30 -0.04 0.01 0.00 -1.00 0.00 0.00 59.36 58.64 1tum h GLU 120 Cb 1.01 -0.15 -0.04 0.00 0.50 0.00 0.00 28.75 30.07 1tum h GLU 120 CO 0.62 0.43 -0.42 -1.35 -1.00 0.00 0.00 179.01 177.29 1tum h PRO 121 N 0.67 -0.66 0.06 2.33 0.11 -1.86 0.28 132.00 132.92 1tum h PRO 121 Ca 0.30 0.05 -0.24 0.00 0.11 0.00 0.00 66.00 66.22 1tum h PRO 121 Cb 0.20 0.15 -0.01 0.00 0.11 0.00 0.00 31.00 31.45 1tum h PRO 121 CO -0.19 -0.44 -1.07 0.28 -0.21 0.00 0.00 178.00 176.37 1tum h VAL 122 N -0.69 1.56 0.00 3.15 2.07 -1.90 -2.94 116.25 117.50 1tum h VAL 122 Ca 0.01 -3.05 -0.02 0.00 0.82 0.00 0.00 66.70 64.46 1tum h VAL 122 Cb 0.69 2.79 -0.00 0.00 -1.52 0.00 0.00 31.29 33.25 1tum h VAL 122 CO -0.21 0.88 -0.08 0.40 0.02 0.00 0.00 177.57 178.58 1tum h ILE 123 N 0.06 0.46 0.00 4.57 2.04 -0.96 -0.10 117.51 123.58 1tum h ILE 123 Ca -0.07 -0.41 -0.01 0.00 1.00 0.00 0.00 64.86 65.36 1tum h ILE 123 Cb 1.79 1.28 -0.00 0.00 -0.74 0.00 0.00 36.82 39.14 1tum h ILE 123 CO 0.16 0.08 -0.06 0.00 0.00 0.00 0.00 178.15 178.33 1tum h ALA 124 N 1.92 1.74 0.25 1.87 0.00 -0.25 -2.16 119.26 122.63 1tum h ALA 124 Ca -0.00 -0.06 -0.34 0.00 0.00 0.00 0.00 54.91 54.51 1tum h ALA 124 Cb 0.27 -0.01 0.04 0.00 0.00 0.00 0.00 17.79 18.09 1tum h ALA 124 CO 0.01 0.08 -1.49 0.87 0.00 0.00 0.00 179.25 178.71 1tum h LYS 125 N 0.00 0.54 0.00 0.00 1.79 -1.12 -3.18 116.57 114.59 1tum h LYS 125 Ca -0.00 -0.92 -0.01 0.00 -2.18 0.00 0.00 60.65 57.54 1tum h LYS 125 Cb 0.12 0.34 -0.00 0.00 -1.58 0.00 0.00 32.23 31.11 1tum h LYS 125 CO 0.01 1.44 -0.06 -0.07 -1.08 0.00 0.00 179.45 179.68 1tum h LEU 126 N 0.14 0.00 -1.65 2.94 -0.00 -1.38 0.33 115.31 115.69 1tum h LEU 126 Ca -0.26 0.00 0.05 0.00 -0.00 0.00 0.00 57.88 57.66 1tum h LEU 126 Cb 2.16 0.00 -0.03 0.00 -0.00 0.00 0.00 40.66 42.80 1tum h LEU 126 CO 0.27 0.06 0.31 0.11 -0.00 0.00 0.00 178.44 179.19 1tum h LYS 127 N 0.00 0.43 0.00 1.13 1.57 -1.38 0.23 116.57 118.55 1tum h LYS 127 Ca -0.00 -0.03 -0.04 0.00 -1.87 0.00 0.00 60.65 58.72 1tum h LYS 127 Cb 0.36 -0.10 -0.01 0.00 0.08 0.00 0.00 32.23 32.57 1tum h LYS 127 CO 0.01 0.29 -0.83 0.00 -0.57 0.00 0.00 179.45 178.34 1tum h ARG 128 N 0.44 0.00 0.00 3.15 3.08 -1.07 -3.43 114.38 116.55 1tum h ARG 128 Ca 0.20 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.25 1tum h ARG 128 Cb 0.22 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.27 1tum h ARG 128 CO -0.05 0.09 0.00 -0.11 -1.07 0.00 0.00 179.97 178.83