#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 0.00 -3.79 2.12 -0.00 -1.26 -5.06 118.16 110.17 1tum n LYS 2 Ca 0.00 0.00 -0.10 0.00 -0.00 0.00 0.00 58.31 58.21 1tum n LYS 2 Cb 0.00 0.00 -0.07 0.00 -0.00 0.00 0.00 35.03 34.96 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 4.10 0.88 0.07 -1.58 2.36 -1.26 -3.36 119.74 120.95 1tum s LYS 3 Ca 0.00 -0.80 0.01 0.00 -2.55 0.00 0.00 55.97 52.64 1tum s LYS 3 Cb 0.00 0.37 -0.00 0.00 -1.05 0.00 0.00 37.83 37.14 1tum s LYS 3 CO 0.00 -0.29 0.04 1.47 1.55 0.00 0.00 175.35 178.12 1tum n LEU 4 N 0.07 0.00 -4.18 5.43 -0.00 -1.21 -4.96 117.00 112.15 1tum n LEU 4 Ca -0.16 -0.63 -0.16 0.00 -0.00 0.00 0.00 56.01 55.06 1tum n LEU 4 Cb 0.62 0.28 -0.06 0.00 -0.00 0.00 0.00 43.42 44.26 1tum n LEU 4 CO 0.21 -0.10 0.00 -1.10 -0.00 0.00 0.00 177.39 176.40 1tum s GLN 5 N -2.29 1.78 -0.21 1.47 1.11 -1.26 -0.76 119.66 119.52 1tum s GLN 5 Ca 0.06 -1.85 -0.04 0.00 0.01 0.00 0.00 55.36 53.55 1tum s GLN 5 Cb 0.00 0.38 0.10 0.00 -1.01 0.00 0.00 33.01 32.48 1tum s GLN 5 CO 0.04 -0.70 0.23 0.42 0.01 0.00 0.00 175.29 175.30 1tum s ILE 6 N -3.33 -0.35 -1.44 1.08 -1.09 0.40 -3.11 121.20 113.36 1tum s ILE 6 Ca 0.35 -0.12 -0.11 0.00 -2.23 0.00 0.00 60.65 58.54 1tum s ILE 6 Cb 0.01 -0.70 0.05 0.00 -1.58 0.00 0.00 42.46 40.25 1tum s ILE 6 CO 0.23 -0.21 2.31 0.00 -1.23 0.00 0.00 174.94 176.04 1tum n ALA 7 N 5.32 6.01 -0.37 9.38 0.00 -1.26 -1.06 120.51 138.54 1tum n ALA 7 Ca -0.05 -3.93 0.00 0.00 0.00 0.00 0.00 53.44 49.46 1tum n ALA 7 Cb 0.50 -3.32 0.00 0.00 0.00 0.00 0.00 19.45 16.63 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 4.12 0.00 -2.65 0.00 3.14 -1.01 -4.20 118.33 117.72 1tum n VAL 8 Ca 0.55 0.38 -0.06 0.00 -2.96 0.00 0.00 64.34 62.25 1tum n VAL 8 Cb 0.34 -1.03 0.01 0.00 -1.06 0.00 0.00 33.84 32.10 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 2.01 -1.73 3.12 7.55 0.00 -1.10 -4.52 105.19 110.52 1tum n GLY 9 Ca 0.00 0.97 -0.29 0.00 0.00 0.00 0.00 46.02 46.70 1tum n GLY 9 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1tum n ILE 10 N -0.17 0.00 -3.48 -0.61 5.41 -1.24 -4.43 119.36 114.84 1tum n ILE 10 Ca 0.09 -0.15 -0.27 0.00 1.00 0.00 0.00 62.75 63.41 1tum n ILE 10 Cb 0.33 -0.40 -0.11 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 -2.13 0.73 -0.04 1.39 -4.36 -1.26 -1.95 121.20 113.58 1tum s ILE 11 Ca 0.44 -2.82 -0.18 0.00 -0.26 0.00 0.00 60.65 57.83 1tum s ILE 11 Cb -0.04 -1.51 -0.05 0.00 1.25 0.00 0.00 42.46 42.11 1tum s ILE 11 CO 0.55 -1.18 0.48 0.00 0.24 0.00 0.00 174.94 175.03 1tum s ARG 12 N -0.08 4.19 -0.45 0.37 1.70 -1.21 -2.57 118.95 120.89 1tum s ARG 12 Ca 0.30 0.51 0.06 0.00 -0.47 0.00 0.00 55.73 56.13 1tum s ARG 12 Cb -0.00 -3.33 0.30 0.00 -0.57 0.00 0.00 34.95 31.35 1tum s ARG 12 CO -0.17 0.41 1.10 0.27 -1.08 0.00 0.00 175.30 175.83 1tum n ASN 13 N 2.73 -2.35 0.00 -2.89 6.94 -0.52 -4.23 115.26 114.94 1tum n ASN 13 Ca -0.10 -3.45 0.00 0.00 -0.02 0.00 0.00 54.58 51.02 1tum n ASN 13 Cb 0.52 1.83 0.00 0.00 -2.36 0.00 0.00 39.78 39.77 1tum n ASN 13 CO 0.00 0.00 0.00 1.21 -1.03 0.00 0.00 177.26 177.44 1tum n GLU 14 N 0.65 0.00 0.00 -3.83 2.13 -1.26 -4.77 120.64 113.55 1tum n GLU 14 Ca 0.06 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.88 1tum n GLU 14 Cb 0.69 -0.01 0.00 0.00 0.27 0.00 0.00 31.44 32.39 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 -2.45 0.00 -2.57 4.31 2.85 -1.26 -4.90 115.26 111.23 1tum n ASN 15 Ca 0.00 0.00 -0.03 0.00 -0.11 0.00 0.00 54.58 54.44 1tum n ASN 15 Cb 0.00 0.40 0.11 0.00 1.24 0.00 0.00 39.78 41.53 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 -2.32 -1.43 -4.40 1.20 4.05 -1.26 -4.87 115.26 106.24 1tum n ASN 16 Ca 0.00 -2.15 -0.45 0.00 0.45 0.00 0.00 54.58 52.44 1tum n ASN 16 Cb 0.00 0.71 -0.04 0.00 1.23 0.00 0.00 39.78 41.69 1tum n ASN 16 CO 0.00 0.00 0.00 -1.61 -3.05 0.00 0.00 177.26 172.60 1tum s GLU 17 N 0.13 3.28 0.33 1.20 0.41 -1.25 -3.78 118.70 119.03 1tum s GLU 17 Ca 0.11 -1.55 -0.09 0.00 -0.41 0.00 0.00 54.97 53.03 1tum s GLU 17 Cb 0.39 -4.45 -0.06 0.00 -1.78 0.00 0.00 34.13 28.22 1tum s GLU 17 CO -0.11 -1.60 0.66 0.96 -0.49 0.00 0.00 175.26 174.69 1tum s ILE 18 N 2.45 4.89 -0.13 -1.63 -4.36 -1.18 -1.44 121.20 119.81 1tum s ILE 18 Ca 0.19 0.41 -0.04 0.00 -0.26 0.00 0.00 60.65 60.95 1tum s ILE 18 Cb -0.16 -3.71 -0.12 0.00 1.25 0.00 0.00 42.46 39.72 1tum s ILE 18 CO 0.00 -0.37 3.07 0.33 0.24 0.00 0.00 174.94 178.21 1tum n PHE 19 N -0.96 0.48 -2.50 1.37 7.35 -1.06 0.06 117.46 122.20 1tum n PHE 19 Ca 0.01 -1.56 -0.31 0.00 -0.76 0.00 0.00 57.45 54.83 1tum n PHE 19 Cb 0.54 -1.33 -0.03 0.00 0.35 0.00 0.00 39.48 39.01 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 -0.14 4.65 -0.67 -2.13 2.07 -1.09 -2.99 121.20 120.89 1tum s ILE 20 Ca 0.52 0.94 -0.26 0.00 -1.41 0.00 0.00 60.65 60.44 1tum s ILE 20 Cb 0.28 -3.75 -0.02 0.00 0.13 0.00 0.00 42.46 39.10 1tum s ILE 20 CO -0.05 -0.69 1.86 0.28 -1.91 0.00 0.00 174.94 174.43 1tum s THR 21 N -2.61 3.38 -0.57 4.00 -1.32 -1.26 -1.35 115.64 115.92 1tum s THR 21 Ca 0.55 0.10 -0.11 0.00 -1.21 0.00 0.00 61.69 61.02 1tum s THR 21 Cb -0.10 -3.98 0.14 0.00 -1.51 0.00 0.00 72.50 67.05 1tum s THR 21 CO 0.34 -0.94 0.47 -0.60 -2.21 0.00 0.00 174.62 171.68 1tum s ARG 22 N 7.00 2.81 -0.13 7.08 6.06 -1.26 -4.10 118.95 136.41 1tum s ARG 22 Ca 0.67 -1.95 -0.06 0.00 -2.50 0.00 0.00 55.73 51.89 1tum s ARG 22 Cb -0.11 -4.09 0.01 0.00 0.06 0.00 0.00 34.95 30.81 1tum s ARG 22 CO 0.16 -1.24 0.15 0.54 -2.50 0.00 0.00 175.30 172.41 1tum n ARG 23 N 4.69 -0.41 -0.25 5.12 1.74 -1.25 -4.73 116.66 121.57 1tum n ARG 23 Ca -0.04 0.27 -0.02 0.00 -0.77 0.00 0.00 57.85 57.29 1tum n ARG 23 Cb 0.41 -0.46 0.04 0.00 -1.02 0.00 0.00 32.46 31.43 1tum n ARG 23 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1tum h ALA 24 N 0.66 0.18 -3.75 7.54 0.00 -1.95 -3.41 119.26 118.54 1tum h ALA 24 Ca -0.14 0.23 -0.36 0.00 0.00 0.00 0.00 54.91 54.64 1tum h ALA 24 Cb 0.32 0.74 0.15 0.00 0.00 0.00 0.00 17.79 19.00 1tum h ALA 24 CO 0.06 -0.57 0.35 0.00 0.00 0.00 0.00 179.25 179.09 1tum n ALA 25 N -3.23 -1.25 -2.42 0.00 0.00 -1.26 -4.94 120.51 107.40 1tum n ALA 25 Ca 0.07 -1.45 -0.42 0.00 0.00 0.00 0.00 53.44 51.64 1tum n ALA 25 Cb 0.37 -0.07 -0.02 0.00 0.00 0.00 0.00 19.45 19.73 1tum n ALA 25 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1tum s ASP 26 N -5.05 6.27 0.45 0.00 -1.08 -1.26 -4.99 116.67 111.00 1tum s ASP 26 Ca 0.63 0.43 0.08 0.00 -0.52 0.00 0.00 52.55 53.17 1tum s ASP 26 Cb -0.02 -2.55 0.02 0.00 -1.46 0.00 0.00 42.92 38.92 1tum s ASP 26 CO 0.44 -1.57 0.59 0.00 0.52 0.00 0.00 175.17 175.15 1tum s ALA 27 N 5.62 4.51 -0.05 3.66 0.00 -1.26 -5.03 121.76 129.21 1tum s ALA 27 Ca 0.53 -1.78 0.07 0.00 0.00 0.00 0.00 51.96 50.78 1tum s ALA 27 Cb -0.11 -1.50 0.11 0.00 0.00 0.00 0.00 23.12 21.62 1tum s ALA 27 CO 0.28 -0.40 0.98 -2.39 0.00 0.00 0.00 175.76 174.23 1tum n HIS 28 N -1.89 0.00 0.00 0.00 1.44 -1.26 -4.98 115.22 108.52 1tum n HIS 28 Ca 0.09 -0.49 0.00 0.00 -2.01 0.00 0.00 57.72 55.31 1tum n HIS 28 Cb 0.60 -0.08 0.00 0.00 0.12 0.00 0.00 29.99 30.63 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 -0.66 0.00 0.00 -1.40 2.81 -1.26 -5.09 117.12 111.52 1tum n MET 29 Ca 0.06 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 55.95 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 1.63 3.04 0.00 -1.26 -4.99 120.51 115.93 1tum n ALA 30 Ca 0.00 0.00 0.04 0.00 0.00 0.00 0.00 53.44 53.48 1tum n ALA 30 Cb 0.00 0.00 0.26 0.00 0.00 0.00 0.00 19.45 19.71 1tum n ALA 30 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79 1tum n ASN 31 N 0.00 0.00 -3.45 0.00 2.85 -1.25 -4.13 115.26 109.28 1tum n ASN 31 Ca 0.00 -1.35 -0.40 0.00 -0.11 0.00 0.00 54.58 52.72 1tum n ASN 31 Cb 0.00 0.00 -0.02 0.00 1.24 0.00 0.00 39.78 41.00 1tum n ASN 31 CO 0.00 0.00 0.00 1.17 -2.11 0.00 0.00 177.26 176.32 1tum n LYS 32 N -0.67 3.58 -3.85 1.20 0.00 -1.08 -3.72 118.16 113.63 1tum n LYS 32 Ca 0.07 -2.46 -0.30 0.00 0.00 0.00 0.00 58.31 55.61 1tum n LYS 32 Cb 0.03 -2.91 -0.14 0.00 0.00 0.00 0.00 35.03 32.01 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 0.45 3.61 0.00 3.14 1.43 -0.10 -3.88 118.68 123.33 1tum s LEU 33 Ca 0.62 -2.82 0.00 0.00 -1.03 0.00 0.00 54.13 50.90 1tum s LEU 33 Cb 0.17 -1.38 0.00 0.00 0.03 0.00 0.00 46.19 45.01 1tum s LEU 33 CO -0.07 -0.25 0.00 1.21 0.23 0.00 0.00 176.35 177.47 1tum n GLU 34 N 3.33 3.50 -3.69 1.70 2.13 -1.26 -3.85 120.64 122.51 1tum n GLU 34 Ca 0.06 0.00 -0.14 0.00 0.66 0.00 0.00 57.16 57.75 1tum n GLU 34 Cb 0.33 0.00 -0.14 0.00 0.27 0.00 0.00 31.44 31.91 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 2.05 -0.33 -0.84 4.31 0.08 -1.26 -4.71 117.98 117.27 1tum s PHE 35 Ca 0.00 0.81 -0.25 0.00 0.12 0.00 0.00 56.93 57.61 1tum s PHE 35 Cb 0.00 -0.05 -0.08 0.00 -0.57 0.00 0.00 43.02 42.32 1tum s PHE 35 CO 0.00 -0.28 2.14 -1.25 -0.10 0.00 0.00 175.22 175.72 1tum s PRO 36 N 1.90 2.17 -0.07 0.24 0.04 -1.26 -4.85 135.00 133.17 1tum s PRO 36 Ca -0.03 0.07 0.01 0.00 0.04 0.00 0.00 61.00 61.10 1tum s PRO 36 Cb -0.11 -4.93 0.02 0.00 0.04 0.00 0.00 34.50 29.52 1tum s PRO 36 CO -0.08 -3.79 -0.08 0.20 0.04 0.00 0.00 177.00 173.29 1tum s GLY 37 N 9.24 0.67 -0.51 0.56 0.00 -1.25 -4.30 107.32 111.73 1tum s GLY 37 Ca 0.79 -0.31 0.02 0.00 0.00 0.00 0.00 44.72 45.23 1tum s GLY 37 CO 0.04 0.39 1.75 0.61 0.00 0.00 0.00 173.10 175.88 1tum n GLY 38 N 4.15 5.82 2.12 0.20 0.00 -1.26 -4.29 105.19 111.93 1tum n GLY 38 Ca -0.21 -2.21 0.00 0.00 0.00 0.00 0.00 46.02 43.60 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 -0.90 -5.80 -2.86 1.61 3.00 -1.26 -4.83 118.16 107.11 1tum n LYS 39 Ca 0.55 4.09 -0.41 0.00 -0.00 0.00 0.00 58.31 62.55 1tum n LYS 39 Cb 0.87 -4.41 -0.04 0.00 0.00 0.00 0.00 35.03 31.44 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 -0.55 4.70 0.00 3.15 -1.16 -1.18 -4.46 121.20 121.70 1tum s ILE 40 Ca 0.00 1.83 0.00 0.00 -0.51 0.00 0.00 60.65 61.97 1tum s ILE 40 Cb 0.00 -4.21 0.00 0.00 0.61 0.00 0.00 42.46 38.86 1tum s ILE 40 CO 0.00 0.31 0.00 -1.84 -2.81 0.00 0.00 174.94 170.60 1tum n GLU 41 N 3.04 0.00 -1.66 3.50 0.28 -1.26 -4.56 120.64 119.98 1tum n GLU 41 Ca 0.01 0.00 -0.47 0.00 -0.16 0.00 0.00 57.16 56.54 1tum n GLU 41 Cb 0.50 0.00 -0.04 0.00 1.43 0.00 0.00 31.44 33.33 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 -0.12 2.04 0.00 3.44 1.56 -1.26 -4.37 117.12 118.42 1tum n MET 42 Ca 0.00 0.74 0.00 0.00 -0.27 0.00 0.00 57.70 58.17 1tum n MET 42 Cb 0.00 -2.49 0.00 0.00 2.15 0.00 0.00 33.22 32.88 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 3.35 3.43 0.42 -5.12 0.00 -1.26 -2.78 105.19 103.23 1tum n GLY 43 Ca 0.17 -0.12 -0.01 0.00 0.00 0.00 0.00 46.02 46.07 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 13.19 0.00 -3.85 1.61 0.00 -1.26 -5.02 120.64 125.31 1tum n GLU 44 Ca 0.00 -0.15 -0.12 0.00 0.00 0.00 0.00 57.16 56.89 1tum n GLU 44 Cb 0.00 0.12 -0.14 0.00 0.00 0.00 0.00 31.44 31.43 1tum n GLU 44 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.13 178.12 1tum s THR 45 N 0.00 -0.01 0.28 3.84 2.01 -1.26 -5.00 115.64 115.50 1tum s THR 45 Ca 0.00 0.02 0.13 0.00 0.31 0.00 0.00 61.69 62.15 1tum s THR 45 Cb 0.00 -0.06 0.13 0.00 0.01 0.00 0.00 72.50 72.57 1tum s THR 45 CO 0.00 0.01 1.29 -0.65 -0.69 0.00 0.00 174.62 174.58 1tum h PRO 46 N 6.23 0.00 0.00 4.92 0.11 -1.96 0.11 132.00 141.40 1tum h PRO 46 Ca -0.27 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.84 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 0.49 0.00 0.00 0.39 -0.21 0.00 0.00 178.00 178.67 1tum n GLU 47 N -2.21 0.00 -0.23 1.05 1.02 -1.26 -1.77 120.64 117.23 1tum n GLU 47 Ca -0.01 0.06 0.29 0.00 -0.02 0.00 0.00 57.16 57.49 1tum n GLU 47 Cb 0.49 -0.55 0.70 0.00 -0.02 0.00 0.00 31.44 32.06 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 0.05 0.56 3.49 4.20 -1.81 0.32 115.11 121.92 1tum h GLN 48 Ca 0.00 -0.00 -0.03 0.00 0.06 0.00 0.00 58.65 58.68 1tum h GLN 48 Cb 0.00 -0.01 0.01 0.00 0.30 0.00 0.00 27.48 27.77 1tum h GLN 48 CO 0.00 0.03 -0.27 0.00 -0.67 0.00 0.00 178.83 177.92 1tum h ALA 49 N 1.52 -0.77 -0.15 3.87 0.00 -0.60 -0.42 119.26 122.70 1tum h ALA 49 Ca 0.48 -0.16 -0.07 0.00 0.00 0.00 0.00 54.91 55.15 1tum h ALA 49 Cb 1.82 0.29 -0.00 0.00 0.00 0.00 0.00 17.79 19.90 1tum h ALA 49 CO -0.04 -0.72 -0.17 -0.24 0.00 0.00 0.00 179.25 178.08 1tum h VAL 50 N -1.17 1.35 -0.30 0.00 3.04 -0.64 0.10 116.25 118.63 1tum h VAL 50 Ca -0.08 -1.36 0.03 0.00 -1.01 0.00 0.00 66.70 64.28 1tum h VAL 50 Cb 0.58 1.88 -0.03 0.00 -2.01 0.00 0.00 31.29 31.71 1tum h VAL 50 CO 0.13 0.40 0.13 1.62 -1.01 0.00 0.00 177.57 178.84 1tum h VAL 51 N 0.02 0.96 -0.09 1.51 3.04 -0.52 0.48 116.25 121.64 1tum h VAL 51 Ca 0.02 -0.09 -0.19 0.00 -1.01 0.00 0.00 66.70 65.42 1tum h VAL 51 Cb 0.72 0.66 -0.00 0.00 -2.01 0.00 0.00 31.29 30.66 1tum h VAL 51 CO 0.04 0.05 -0.74 0.03 -1.01 0.00 0.00 177.57 175.94 1tum h ARG 52 N 0.28 0.49 0.00 4.17 3.08 -1.09 -2.08 114.38 119.23 1tum h ARG 52 Ca 0.13 -0.40 0.00 0.00 0.07 0.00 0.00 59.98 59.77 1tum h ARG 52 Cb 0.07 0.08 0.00 0.00 0.08 0.00 0.00 29.97 30.20 1tum h ARG 52 CO -0.11 1.04 0.00 0.93 -1.07 0.00 0.00 179.97 180.76 1tum h GLU 53 N 0.34 0.00 0.06 0.04 4.39 -0.26 -1.28 114.58 117.87 1tum h GLU 53 Ca -0.04 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.66 1tum h GLU 53 Cb 1.33 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.98 1tum h GLU 53 CO 0.13 0.00 -0.03 -0.07 -1.16 0.00 0.00 179.01 177.89 1tum h LEU 54 N 0.00 -0.06 -0.58 1.33 -0.00 0.62 -3.23 115.31 113.38 1tum h LEU 54 Ca 0.00 0.00 0.02 0.00 -0.00 0.00 0.00 57.88 57.90 1tum h LEU 54 Cb 0.26 0.02 -0.04 0.00 -0.00 0.00 0.00 40.66 40.90 1tum h LEU 54 CO 0.00 0.26 0.36 0.06 -0.00 0.00 0.00 178.44 179.12 1tum h GLN 55 N -0.68 0.69 -0.04 1.13 3.07 -1.40 -0.98 115.11 116.90 1tum h GLN 55 Ca -0.01 -0.04 0.01 0.00 0.09 0.00 0.00 58.65 58.70 1tum h GLN 55 Cb 0.06 -0.16 -0.00 0.00 0.08 0.00 0.00 27.48 27.46 1tum h GLN 55 CO 0.01 0.46 0.26 1.05 0.09 0.00 0.00 178.83 180.70 1tum h GLU 56 N 0.71 0.00 0.00 0.06 -0.00 -1.39 -3.26 114.58 110.71 1tum h GLU 56 Ca 0.23 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.59 1tum h GLU 56 Cb -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 28.75 1tum h GLU 56 CO -0.09 0.00 0.00 0.39 -0.00 0.00 0.00 179.01 179.31 1tum n GLU 57 N -3.04 0.00 0.00 1.06 1.02 -0.37 -4.91 120.64 114.40 1tum n GLU 57 Ca -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.13 1tum n GLU 57 Cb 0.33 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.75 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 -1.23 -5.05 118.33 114.98 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 -1.23 -5.02 105.19 104.31 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 0.00 0.00 0.00 -1.44 0.00 0.00 39.64 38.20 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 -0.35 7.28 -1.04 -1.26 -4.94 114.28 113.96 1tum n THR 61 Ca 0.00 0.00 -0.00 0.00 -2.04 0.00 0.00 64.05 62.01 1tum n THR 61 Cb 0.00 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.51 1tum n THR 61 CO 0.00 0.00 0.00 -0.81 -0.64 0.00 0.00 175.07 173.62 1tum n PRO 62 N -2.31 -1.30 0.00 -2.82 -0.04 -1.26 -4.79 135.00 122.48 1tum n PRO 62 Ca 0.00 -0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 1tum n PRO 62 Cb 0.00 -0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.46 1tum n PRO 62 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1tum n GLN 63 N -1.65 0.00 0.00 0.54 -0.00 -0.14 -4.25 117.38 111.88 1tum n GLN 63 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.00 57.00 1tum n GLN 63 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 30.24 30.24 1tum n GLN 63 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.06 178.64 1tum n HIS 64 N 0.00 -1.16 0.00 2.61 -0.00 -1.26 -2.02 115.22 113.38 1tum n HIS 64 Ca 0.00 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.18 1tum n HIS 64 Cb 0.00 0.19 0.00 0.00 -0.12 0.00 0.00 29.99 30.06 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 -0.55 0.00 -3.93 1.57 1.16 -1.26 -4.66 117.46 109.79 1tum n PHE 65 Ca 0.00 0.00 -0.09 0.00 -1.87 0.00 0.00 57.45 55.49 1tum n PHE 65 Cb 0.00 0.00 -0.09 0.00 -1.61 0.00 0.00 39.48 37.78 1tum n PHE 65 CO 0.00 0.00 0.00 -1.54 -1.87 0.00 0.00 176.76 173.35 1tum s SER 66 N 0.00 0.21 -0.00 5.98 1.04 0.14 -4.90 113.70 116.17 1tum s SER 66 Ca 0.00 -0.63 -0.00 0.00 0.48 0.00 0.00 55.95 55.80 1tum s SER 66 Cb 0.00 0.26 -0.00 0.00 0.10 0.00 0.00 66.02 66.38 1tum s SER 66 CO 0.00 -0.58 0.29 0.25 0.98 0.00 0.00 173.24 174.17 1tum h LEU 67 N 3.32 -0.00 0.00 2.42 6.46 -1.81 1.02 115.31 126.72 1tum h LEU 67 Ca -0.33 0.00 0.00 0.00 -0.12 0.00 0.00 57.88 57.43 1tum h LEU 67 Cb 1.18 0.00 0.00 0.00 -0.73 0.00 0.00 40.66 41.11 1tum h LEU 67 CO 0.54 0.00 0.00 0.33 -0.62 0.00 0.00 178.44 178.70 1tum n PHE 68 N -2.02 0.00 0.00 1.25 7.35 -1.26 -3.51 117.46 119.26 1tum n PHE 68 Ca -0.00 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.69 1tum n PHE 68 Cb 0.00 0.00 0.00 0.00 0.35 0.00 0.00 39.48 39.83 1tum n PHE 68 CO 0.00 0.00 0.00 0.39 -0.76 0.00 0.00 176.76 176.39 1tum n GLU 69 N 0.00 -1.75 -0.92 -4.13 1.02 -1.26 -5.12 120.64 108.48 1tum n GLU 69 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 1tum n GLU 69 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.42 1tum n GLU 69 CO 0.00 0.00 0.00 0.36 1.18 0.00 0.00 177.13 178.67 1tum n LYS 70 N -1.13 0.00 -3.88 3.49 -0.00 -1.26 -3.01 118.16 112.36 1tum n LYS 70 Ca 0.00 0.00 -0.09 0.00 -0.00 0.00 0.00 58.31 58.22 1tum n LYS 70 Cb 0.00 0.00 -0.07 0.00 -0.00 0.00 0.00 35.03 34.96 1tum n LYS 70 CO 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 177.40 176.92 1tum s LEU 71 N 0.00 1.26 -0.37 -5.58 0.05 -1.26 -4.68 118.68 108.10 1tum s LEU 71 Ca 0.00 -0.70 0.00 0.00 0.05 0.00 0.00 54.13 53.49 1tum s LEU 71 Cb 0.00 1.11 0.14 0.00 -2.05 0.00 0.00 46.19 45.38 1tum s LEU 71 CO 0.00 -0.78 0.22 -0.70 -0.55 0.00 0.00 176.35 174.54 1tum s GLU 72 N -3.89 0.72 -0.24 1.48 2.12 -1.26 -1.78 118.70 115.85 1tum s GLU 72 Ca 0.08 -1.48 -0.25 0.00 0.36 0.00 0.00 54.97 53.68 1tum s GLU 72 Cb 0.04 -1.55 -0.00 0.00 0.26 0.00 0.00 34.13 32.88 1tum s GLU 72 CO -0.08 -1.20 0.87 -0.47 -0.54 0.00 0.00 175.26 173.84 1tum s TYR 73 N 0.91 3.31 0.20 5.30 6.14 -1.17 -4.84 117.35 127.19 1tum s TYR 73 Ca 0.18 1.19 0.08 0.00 0.64 0.00 0.00 57.07 59.16 1tum s TYR 73 Cb -0.23 -3.10 -0.04 0.00 0.42 0.00 0.00 41.96 39.00 1tum s TYR 73 CO 0.01 -0.42 -0.02 -2.00 0.64 0.00 0.00 175.55 173.75 1tum s GLU 74 N 2.92 2.29 0.00 4.97 2.12 -1.26 -3.39 118.70 126.36 1tum s GLU 74 Ca 0.37 -1.22 0.00 0.00 0.36 0.00 0.00 54.97 54.48 1tum s GLU 74 Cb -0.15 -2.26 0.00 0.00 0.26 0.00 0.00 34.13 31.97 1tum s GLU 74 CO 0.07 0.43 0.00 1.19 -0.54 0.00 0.00 175.26 176.41 1tum n PHE 75 N -0.25 0.00 -0.18 5.30 3.72 -1.25 -4.94 117.46 119.85 1tum n PHE 75 Ca -0.09 0.00 -0.08 0.00 -0.05 0.00 0.00 57.45 57.23 1tum n PHE 75 Cb 0.56 0.00 0.02 0.00 -0.94 0.00 0.00 39.48 39.12 1tum n PHE 75 CO 0.00 0.00 0.00 -1.00 -0.05 0.00 0.00 176.76 175.71 1tum h PRO 76 N 0.00 0.76 0.00 -1.08 0.13 -2.02 -3.41 132.00 126.38 1tum h PRO 76 Ca 0.00 -0.11 -0.06 0.00 -0.87 0.00 0.00 66.00 64.96 1tum h PRO 76 Cb 0.00 -0.14 -0.06 0.00 0.13 0.00 0.00 31.00 30.94 1tum h PRO 76 CO 0.00 0.63 -0.12 -3.47 -0.23 0.00 0.00 178.00 174.81 1tum n ASP 77 N -4.58 -0.43 -4.20 1.44 -0.08 -1.26 -5.07 116.55 102.37 1tum n ASP 77 Ca 0.02 -0.86 -0.41 0.00 -1.51 0.00 0.00 54.79 52.04 1tum n ASP 77 Cb 0.12 0.13 -0.06 0.00 2.34 0.00 0.00 41.12 43.65 1tum n ASP 77 CO 0.00 0.00 0.00 -0.13 0.12 0.00 0.00 177.20 177.19 1tum s ARG 78 N 0.00 3.12 -1.30 -0.67 1.81 -1.26 -4.18 118.95 116.47 1tum s ARG 78 Ca 0.00 -2.62 -0.18 0.00 -1.72 0.00 0.00 55.73 51.21 1tum s ARG 78 Cb 0.00 -4.06 0.06 0.00 -0.45 0.00 0.00 34.95 30.50 1tum s ARG 78 CO 0.00 -1.23 1.75 1.58 -0.68 0.00 0.00 175.30 176.72 1tum n HIS 79 N 3.51 4.59 -3.07 -0.53 -0.00 -1.21 -3.81 115.22 114.69 1tum n HIS 79 Ca 0.12 -2.80 -0.36 0.00 0.46 0.00 0.00 57.72 55.15 1tum n HIS 79 Cb 0.41 -2.64 -0.06 0.00 -0.12 0.00 0.00 29.99 27.58 1tum n HIS 79 CO 0.00 0.00 0.00 0.42 0.46 0.00 0.00 176.34 177.22 1tum s ILE 80 N 4.44 4.54 -0.02 3.57 -1.09 -1.22 -3.28 121.20 128.14 1tum s ILE 80 Ca 0.54 1.30 0.07 0.00 -2.23 0.00 0.00 60.65 60.34 1tum s ILE 80 Cb 0.04 -3.84 -0.02 0.00 -1.58 0.00 0.00 42.46 37.06 1tum s ILE 80 CO 0.08 0.14 -0.25 -0.89 -1.23 0.00 0.00 174.94 172.79 1tum s THR 81 N -1.60 1.95 -0.61 2.92 2.01 0.06 -3.06 115.64 117.31 1tum s THR 81 Ca 0.45 -1.05 0.06 0.00 0.31 0.00 0.00 61.69 61.46 1tum s THR 81 Cb -0.16 -1.62 0.22 0.00 0.01 0.00 0.00 72.50 70.95 1tum s THR 81 CO 0.21 0.55 0.60 -0.11 -0.69 0.00 0.00 174.62 175.18 1tum n LEU 82 N 2.53 2.69 -4.57 4.42 7.94 -0.73 0.15 117.00 129.43 1tum n LEU 82 Ca -0.16 -5.18 -0.49 0.00 -1.11 0.00 0.00 56.01 49.07 1tum n LEU 82 Cb 0.52 -0.42 -0.06 0.00 0.53 0.00 0.00 43.42 43.99 1tum n LEU 82 CO 0.23 1.95 1.67 0.79 -1.11 0.00 0.00 177.39 180.93 1tum n TRP 83 N 1.44 1.93 -2.83 1.96 7.02 -0.22 -4.04 117.44 122.71 1tum n TRP 83 Ca 0.26 0.14 -0.44 0.00 -1.02 0.00 0.00 57.50 56.44 1tum n TRP 83 Cb 0.41 -2.60 0.00 0.00 -2.42 0.00 0.00 31.31 26.70 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 8.79 4.58 -2.29 -5.99 3.01 -1.17 -2.41 117.46 122.00 1tum n PHE 84 Ca 0.32 -3.25 -0.34 0.00 1.01 0.00 0.00 57.45 55.20 1tum n PHE 84 Cb 0.28 -2.15 -0.04 0.00 -0.01 0.00 0.00 39.48 37.56 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 1.36 2.21 0.02 1.38 0.52 -1.25 -4.35 118.94 118.82 1tum s TRP 85 Ca 0.42 -0.22 -0.30 0.00 0.02 0.00 0.00 56.10 56.02 1tum s TRP 85 Cb -0.00 -4.34 -0.06 0.00 -1.15 0.00 0.00 33.47 27.91 1tum s TRP 85 CO 0.00 -1.68 1.48 -0.51 0.02 0.00 0.00 176.95 176.27 1tum s LEU 86 N 7.87 4.33 0.54 2.99 2.01 0.35 -3.68 118.68 133.09 1tum s LEU 86 Ca 0.60 2.22 0.04 0.00 0.01 0.00 0.00 54.13 57.00 1tum s LEU 86 Cb -0.01 -3.56 0.03 0.00 0.01 0.00 0.00 46.19 42.65 1tum s LEU 86 CO 0.02 -0.78 0.28 0.68 1.01 0.00 0.00 176.35 177.56 1tum s VAL 87 N 2.53 1.46 -0.12 -1.59 -7.23 -0.82 0.25 120.40 114.89 1tum s VAL 87 Ca 0.67 -1.65 0.04 0.00 -1.81 0.00 0.00 61.98 59.23 1tum s VAL 87 Cb -0.34 -2.11 0.14 0.00 0.56 0.00 0.00 36.38 34.63 1tum s VAL 87 CO 0.28 0.00 1.18 -0.62 -0.31 0.00 0.00 175.10 175.63 1tum n GLU 88 N -1.62 0.47 -2.67 4.82 1.02 -0.86 -3.34 120.64 118.46 1tum n GLU 88 Ca -0.07 -1.06 -0.05 0.00 -0.02 0.00 0.00 57.16 55.95 1tum n GLU 88 Cb 0.65 0.47 0.12 0.00 -0.02 0.00 0.00 31.44 32.66 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 -0.54 1.19 -1.30 3.49 -4.01 -1.08 -4.80 116.66 109.62 1tum n ARG 89 Ca -0.24 -1.58 -0.31 0.00 -1.04 0.00 0.00 57.85 54.68 1tum n ARG 89 Cb 0.76 0.09 0.09 0.00 -3.04 0.00 0.00 32.46 30.36 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 0.17 2.62 0.17 2.89 -2.14 -1.26 -0.96 118.94 120.43 1tum s TRP 90 Ca 0.17 1.49 -0.13 0.00 2.66 0.00 0.00 56.10 60.30 1tum s TRP 90 Cb 0.39 -3.04 -0.07 0.00 -3.10 0.00 0.00 33.47 27.65 1tum s TRP 90 CO -0.10 -1.79 0.55 -2.00 -2.66 0.00 0.00 176.95 170.96 1tum s GLU 91 N -4.93 3.93 0.00 3.25 2.12 -1.26 -4.73 118.70 117.08 1tum s GLU 91 Ca 0.61 0.44 0.00 0.00 0.36 0.00 0.00 54.97 56.38 1tum s GLU 91 Cb -0.17 -2.84 0.00 0.00 0.26 0.00 0.00 34.13 31.39 1tum s GLU 91 CO 0.56 0.42 0.00 0.41 -0.54 0.00 0.00 175.26 176.11 1tum n GLY 92 N 0.51 0.09 3.65 -1.50 0.00 -1.26 -4.23 105.19 102.45 1tum n GLY 92 Ca -0.03 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.74 1tum n GLY 92 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1tum s GLU 93 N 0.00 2.32 0.00 1.61 1.03 -1.26 -5.14 118.70 117.27 1tum s GLU 93 Ca 0.00 -1.29 0.00 0.00 0.03 0.00 0.00 54.97 53.71 1tum s GLU 93 Cb 0.00 -2.23 0.00 0.00 -0.80 0.00 0.00 34.13 31.10 1tum s GLU 93 CO 0.00 0.40 0.00 -0.35 -1.33 0.00 0.00 175.26 173.98 1tum n PRO 94 N -0.57 1.17 -1.59 -4.83 -0.04 -1.26 -4.76 135.00 123.13 1tum n PRO 94 Ca -0.08 0.00 -0.00 0.00 -0.04 0.00 0.00 63.50 63.38 1tum n PRO 94 Cb 0.57 0.00 0.01 0.00 -0.04 0.00 0.00 33.50 34.05 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 -0.17 -0.21 -0.06 0.54 4.27 -1.26 -4.41 117.44 116.14 1tum n TRP 95 Ca 0.00 -0.18 0.00 0.00 -3.89 0.00 0.00 57.50 53.43 1tum n TRP 95 Cb 0.00 0.65 0.00 0.00 -1.36 0.00 0.00 31.31 30.60 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 -0.16 0.54 3.57 -1.67 0.00 -1.26 -3.96 105.19 102.24 1tum n GLY 96 Ca -0.02 0.00 -0.39 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 -0.57 2.62 -0.84 1.61 0.00 -1.26 -3.88 119.74 117.42 1tum s LYS 97 Ca 0.00 1.37 -0.25 0.00 0.00 0.00 0.00 55.97 57.09 1tum s LYS 97 Cb 0.00 -4.44 -0.04 0.00 0.00 0.00 0.00 37.83 33.35 1tum s LYS 97 CO 0.00 -2.69 1.91 -2.00 0.00 0.00 0.00 175.35 172.56 1tum s GLU 98 N 7.19 2.61 -1.05 1.78 2.56 -1.26 -3.02 118.70 127.51 1tum s GLU 98 Ca 0.89 -0.10 0.00 0.00 0.00 0.00 0.00 54.97 55.76 1tum s GLU 98 Cb -0.20 -4.91 0.00 0.00 2.00 0.00 0.00 34.13 31.02 1tum s GLU 98 CO 0.28 -3.18 0.00 0.41 -0.56 0.00 0.00 175.26 172.21 1tum n GLY 99 N 6.57 0.96 3.89 -1.50 0.00 -1.26 -4.79 105.19 109.06 1tum n GLY 99 Ca 0.35 -0.03 -0.33 0.00 0.00 0.00 0.00 46.02 46.00 1tum n GLY 99 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1tum s GLN 100 N -2.77 3.61 0.65 1.61 0.74 -1.17 -4.95 119.66 117.38 1tum s GLN 100 Ca 0.00 -0.07 0.39 0.00 0.05 0.00 0.00 55.36 55.73 1tum s GLN 100 Cb 0.00 -3.00 2.15 0.00 1.10 0.00 0.00 33.01 33.25 1tum s GLN 100 CO 0.00 0.58 2.26 -1.35 -0.55 0.00 0.00 175.29 176.24 1tum h PRO 101 N 3.56 0.00 -4.35 1.67 0.11 -1.92 -3.44 132.00 127.64 1tum h PRO 101 Ca -0.48 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.63 1tum h PRO 101 Cb 1.18 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.29 1tum h PRO 101 CO 0.69 0.00 0.00 0.41 -0.21 0.00 0.00 178.00 178.89 1tum n GLY 102 N -1.17 0.00 2.85 -0.55 0.00 -1.26 -4.95 105.19 100.10 1tum n GLY 102 Ca -0.02 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.86 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 0.00 0.02 0.04 1.61 -1.05 -0.45 -4.83 118.70 114.03 1tum s GLU 103 Ca 0.00 0.24 -0.38 0.00 -0.15 0.00 0.00 54.97 54.68 1tum s GLU 103 Cb 0.00 -0.19 -0.17 0.00 -0.44 0.00 0.00 34.13 33.33 1tum s GLU 103 CO 0.00 -0.15 1.31 0.91 0.95 0.00 0.00 175.26 178.28 1tum n TRP 104 N 4.04 1.35 -4.03 4.83 8.01 -1.23 -2.69 117.44 127.72 1tum n TRP 104 Ca -0.25 0.74 -0.31 0.00 -1.31 0.00 0.00 57.50 56.37 1tum n TRP 104 Cb 0.52 -2.28 -0.16 0.00 -2.01 0.00 0.00 31.31 27.38 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 0.59 2.29 -1.54 -0.99 1.75 0.11 -4.87 119.30 116.65 1tum s MET 105 Ca 0.87 -0.77 -0.11 0.00 -1.25 0.00 0.00 55.69 54.43 1tum s MET 105 Cb -1.04 -2.36 -0.02 0.00 2.84 0.00 0.00 34.83 34.24 1tum s MET 105 CO 0.51 -0.33 2.66 -1.13 -0.65 0.00 0.00 175.02 176.07 1tum n SER 106 N 4.69 7.15 0.10 1.11 3.41 -1.26 -3.09 113.62 125.74 1tum n SER 106 Ca -0.16 -2.72 -0.12 0.00 -0.26 0.00 0.00 58.87 55.60 1tum n SER 106 Cb 0.48 -1.57 -0.08 0.00 -0.26 0.00 0.00 64.21 62.78 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 7.77 -0.26 -1.55 1.04 6.46 -1.95 -3.50 115.31 123.32 1tum h LEU 107 Ca 0.75 -0.26 0.00 0.00 -0.12 0.00 0.00 57.88 58.25 1tum h LEU 107 Cb 0.40 0.07 0.00 0.00 -0.73 0.00 0.00 40.66 40.40 1tum h LEU 107 CO 1.78 0.18 0.00 0.52 -0.62 0.00 0.00 178.44 180.30 1tum n VAL 108 N -5.03 -1.55 -3.22 1.05 0.31 -1.26 -4.83 118.33 103.79 1tum n VAL 108 Ca -0.09 0.00 -0.22 0.00 -0.01 0.00 0.00 64.34 64.03 1tum n VAL 108 Cb 0.26 -2.24 0.02 0.00 -0.91 0.00 0.00 33.84 30.97 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 0.74 -0.62 2.17 2.92 0.00 -1.25 -4.76 105.19 104.40 1tum n GLY 109 Ca 0.00 0.94 -0.26 0.00 0.00 0.00 0.00 46.02 46.70 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 0.11 -4.23 -3.66 0.99 4.32 -1.03 -4.79 117.00 108.70 1tum n LEU 110 Ca -0.01 0.12 -0.14 0.00 -0.02 0.00 0.00 56.01 55.96 1tum n LEU 110 Cb 0.54 -0.54 -0.08 0.00 -1.62 0.00 0.00 43.42 41.72 1tum n LEU 110 CO 0.44 -4.21 0.29 0.21 -1.22 0.00 0.00 177.39 172.90 1tum s ASN 111 N -0.72 -0.61 0.55 -1.43 3.84 -1.26 -3.64 114.94 111.68 1tum s ASN 111 Ca 0.29 1.10 0.33 0.00 0.21 0.00 0.00 52.86 54.79 1tum s ASN 111 Cb -0.12 1.11 1.59 0.00 -0.55 0.00 0.00 41.25 43.29 1tum s ASN 111 CO 0.59 -0.26 2.09 0.00 -2.79 0.00 0.00 177.10 176.74 1tum h ALA 112 N 4.92 1.12 -0.47 1.71 0.00 -1.86 -1.30 119.26 123.38 1tum h ALA 112 Ca -0.28 -0.06 0.14 0.00 0.00 0.00 0.00 54.91 54.70 1tum h ALA 112 Cb 1.17 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.93 1tum h ALA 112 CO 0.17 0.09 0.56 -0.44 0.00 0.00 0.00 179.25 179.62 1tum h ASP 113 N 0.00 0.00 0.00 0.00 3.32 -1.95 0.38 116.42 118.18 1tum h ASP 113 Ca -0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1tum h ASP 113 Cb 0.35 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.90 1tum h ASP 113 CO 0.01 0.00 -1.47 0.47 -1.72 0.00 0.00 179.24 176.53 1tum n ASP 114 N -3.57 1.86 -4.90 6.45 9.92 -0.52 -3.94 116.55 121.85 1tum n ASP 114 Ca 0.09 -0.10 -0.31 0.00 -0.53 0.00 0.00 54.79 53.94 1tum n ASP 114 Cb 0.74 1.52 -0.04 0.00 -0.64 0.00 0.00 41.12 42.70 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 -2.81 3.49 0.45 1.24 0.40 0.13 -0.93 117.98 119.95 1tum s PHE 115 Ca -0.04 0.24 -0.24 0.00 -0.60 0.00 0.00 56.93 56.30 1tum s PHE 115 Cb 0.08 -1.75 -0.08 0.00 0.51 0.00 0.00 43.02 41.79 1tum s PHE 115 CO 0.54 0.59 1.24 -1.25 0.70 0.00 0.00 175.22 177.04 1tum s PRO 116 N -2.45 3.77 0.47 0.24 0.04 -1.24 -4.73 135.00 131.10 1tum s PRO 116 Ca 0.34 1.99 0.19 0.00 0.04 0.00 0.00 61.00 63.56 1tum s PRO 116 Cb -0.13 -2.54 1.13 0.00 0.04 0.00 0.00 34.50 33.01 1tum s PRO 116 CO 0.27 -0.61 2.01 -1.00 0.04 0.00 0.00 177.00 177.71 1tum h PRO 117 N 2.25 0.00 -0.98 0.56 0.13 -1.94 -2.97 132.00 129.05 1tum h PRO 117 Ca -0.50 0.00 0.34 0.00 -0.87 0.00 0.00 66.00 64.97 1tum h PRO 117 Cb 1.25 0.00 -0.16 0.00 0.13 0.00 0.00 31.00 32.22 1tum h PRO 117 CO 0.61 0.18 0.48 0.00 -0.23 0.00 0.00 178.00 179.03 1tum h ALA 118 N 1.82 1.87 -1.50 -0.56 0.00 -2.02 0.13 119.26 119.01 1tum h ALA 118 Ca -0.00 0.23 -0.70 0.00 0.00 0.00 0.00 54.91 54.43 1tum h ALA 118 Cb 0.35 0.26 -0.34 0.00 0.00 0.00 0.00 17.79 18.07 1tum h ALA 118 CO 0.02 -0.68 0.30 0.09 0.00 0.00 0.00 179.25 178.98 1tum n ASN 119 N -5.17 6.20 0.02 0.00 5.03 -1.12 -4.77 115.26 115.44 1tum n ASN 119 Ca 0.32 -3.73 -0.10 0.00 0.87 0.00 0.00 54.58 51.94 1tum n ASN 119 Cb 1.02 -0.86 0.05 0.00 -1.02 0.00 0.00 39.78 38.97 1tum n ASN 119 CO 0.00 0.00 0.00 -0.33 -1.83 0.00 0.00 177.26 175.10 1tum h GLU 120 N 3.31 0.52 -0.22 3.52 4.39 -0.90 -2.76 114.58 122.44 1tum h GLU 120 Ca 0.40 -0.35 0.03 0.00 0.34 0.00 0.00 59.36 59.78 1tum h GLU 120 Cb 0.40 0.05 -0.01 0.00 -0.10 0.00 0.00 28.75 29.09 1tum h GLU 120 CO 1.09 0.96 0.15 -1.35 -1.16 0.00 0.00 179.01 178.70 1tum h PRO 121 N 0.39 0.17 0.00 2.33 0.11 -1.86 -0.69 132.00 132.46 1tum h PRO 121 Ca -0.00 -0.01 -0.39 0.00 0.11 0.00 0.00 66.00 65.71 1tum h PRO 121 Cb 1.14 -0.04 -0.07 0.00 0.11 0.00 0.00 31.00 32.15 1tum h PRO 121 CO 0.11 0.11 -2.47 0.28 -0.21 0.00 0.00 178.00 175.83 1tum n VAL 122 N -4.50 1.48 -0.22 3.15 0.31 -1.23 -4.22 118.33 113.10 1tum n VAL 122 Ca 0.01 -0.61 0.03 0.00 -0.01 0.00 0.00 64.34 63.76 1tum n VAL 122 Cb 0.17 -1.29 0.28 0.00 -0.91 0.00 0.00 33.84 32.09 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 1.12 -1.25 2.52 1.08 -1.45 -0.04 117.51 119.49 1tum h ILE 123 Ca -0.58 -0.32 0.46 0.00 -0.39 0.00 0.00 64.86 64.03 1tum h ILE 123 Cb 1.95 0.09 -0.15 0.00 -3.07 0.00 0.00 36.82 35.64 1tum h ILE 123 CO -0.07 0.17 0.77 0.00 -0.69 0.00 0.00 178.15 178.33 1tum n ALA 124 N -2.42 1.25 -0.02 1.87 0.00 -0.27 -0.01 120.51 120.90 1tum n ALA 124 Ca 0.10 0.91 -0.18 0.00 0.00 0.00 0.00 53.44 54.27 1tum n ALA 124 Cb 0.11 -1.04 -0.14 0.00 0.00 0.00 0.00 19.45 18.39 1tum n ALA 124 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.50 178.37 1tum h LYS 125 N 0.00 0.13 0.00 0.00 1.79 -1.22 -3.25 116.57 114.02 1tum h LYS 125 Ca 0.87 -0.23 0.00 0.00 -2.18 0.00 0.00 60.65 59.10 1tum h LYS 125 Cb 2.64 0.09 0.00 0.00 -1.58 0.00 0.00 32.23 33.38 1tum h LYS 125 CO -0.56 1.11 0.00 1.28 -1.08 0.00 0.00 179.45 180.20 1tum n LEU 126 N -4.34 0.04 -0.07 2.94 7.99 0.98 -0.88 117.00 123.66 1tum n LEU 126 Ca -0.15 0.52 -0.09 0.00 -0.01 0.00 0.00 56.01 56.27 1tum n LEU 126 Cb 0.67 -0.51 0.06 0.00 -0.11 0.00 0.00 43.42 43.53 1tum n LEU 126 CO 0.39 -0.41 0.63 0.11 -1.51 0.00 0.00 177.39 176.60 1tum h LYS 127 N 0.00 0.76 0.00 3.23 1.57 -0.77 -1.31 116.57 120.05 1tum h LYS 127 Ca 0.00 -0.35 0.00 0.00 -1.87 0.00 0.00 60.65 58.43 1tum h LYS 127 Cb 0.12 -0.01 0.00 0.00 0.08 0.00 0.00 32.23 32.42 1tum h LYS 127 CO 0.00 0.97 0.00 0.54 -0.57 0.00 0.00 179.45 180.39 1tum n ARG 128 N -4.07 0.12 0.00 3.15 1.74 -0.06 -4.64 116.66 112.91 1tum n ARG 128 Ca -0.01 0.11 0.00 0.00 -0.77 0.00 0.00 57.85 57.18 1tum n ARG 128 Cb 0.48 -1.65 0.00 0.00 -1.02 0.00 0.00 32.46 30.28 1tum n ARG 128 CO 0.00 0.00 0.00 -0.11 -1.52 0.00 0.00 177.63 176.00