#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 0.50 -4.18 3.17 -0.00 -1.20 -4.92 118.16 111.52 1tum n LYS 2 Ca 0.00 0.00 -0.27 0.00 -0.00 0.00 0.00 58.31 58.04 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 -0.06 2.50 -0.04 -1.58 2.36 -1.26 -2.12 119.74 119.55 1tum s LYS 3 Ca 0.00 -1.03 -0.00 0.00 -2.55 0.00 0.00 55.97 52.38 1tum s LYS 3 Cb 0.00 -2.43 0.03 0.00 -1.05 0.00 0.00 37.83 34.38 1tum s LYS 3 CO 0.00 0.47 0.02 -1.17 1.55 0.00 0.00 175.35 176.22 1tum s LEU 4 N -2.89 0.82 0.39 5.43 1.98 -1.00 -4.95 118.68 118.47 1tum s LEU 4 Ca 0.28 -0.00 0.03 0.00 -2.89 0.00 0.00 54.13 51.55 1tum s LEU 4 Cb -0.10 -0.22 -0.01 0.00 0.66 0.00 0.00 46.19 46.53 1tum s LEU 4 CO 0.19 -0.15 0.58 -1.10 -1.89 0.00 0.00 176.35 173.97 1tum s GLN 5 N 1.45 3.11 -0.13 1.98 1.11 -1.26 -0.23 119.66 125.69 1tum s GLN 5 Ca -0.04 -0.71 -0.01 0.00 0.01 0.00 0.00 55.36 54.62 1tum s GLN 5 Cb -0.13 -2.68 0.03 0.00 -1.01 0.00 0.00 33.01 29.23 1tum s GLN 5 CO -0.03 -0.10 -0.04 0.42 0.01 0.00 0.00 175.29 175.55 1tum s ILE 6 N -2.38 0.86 -1.40 1.08 -1.09 0.18 -3.60 121.20 114.85 1tum s ILE 6 Ca 0.46 -0.31 -0.08 0.00 -2.23 0.00 0.00 60.65 58.49 1tum s ILE 6 Cb -0.10 -0.99 0.07 0.00 -1.58 0.00 0.00 42.46 39.86 1tum s ILE 6 CO 0.35 0.23 2.40 0.00 -1.23 0.00 0.00 174.94 176.69 1tum n ALA 7 N 4.98 6.57 -0.24 9.38 0.00 -1.26 -0.23 120.51 139.71 1tum n ALA 7 Ca -0.11 -3.98 0.00 0.00 0.00 0.00 0.00 53.44 49.35 1tum n ALA 7 Cb 0.49 -3.04 0.00 0.00 0.00 0.00 0.00 19.45 16.90 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 2.84 0.00 -2.82 0.00 3.14 -1.10 -3.99 118.33 116.41 1tum n VAL 8 Ca 0.60 0.46 -0.03 0.00 -2.96 0.00 0.00 64.34 62.41 1tum n VAL 8 Cb 0.28 -1.23 0.00 0.00 -1.06 0.00 0.00 33.84 31.83 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 -3.16 3.19 7.55 0.00 -0.80 -4.55 105.19 109.31 1tum n GLY 9 Ca 0.00 0.61 -0.35 0.00 0.00 0.00 0.00 46.02 46.28 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 0.53 0.00 -3.71 -0.61 5.41 -1.23 -4.47 119.36 115.28 1tum n ILE 10 Ca 0.02 -0.21 -0.30 0.00 1.00 0.00 0.00 62.75 63.26 1tum n ILE 10 Cb 0.17 -0.39 -0.14 0.00 -0.71 0.00 0.00 39.64 38.57 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 1.12 1.05 1.39 -4.36 -1.26 -1.21 121.20 115.76 1tum s ILE 11 Ca 0.49 -1.99 -0.17 0.00 -0.26 0.00 0.00 60.65 58.72 1tum s ILE 11 Cb -0.06 -1.81 0.23 0.00 1.25 0.00 0.00 42.46 42.07 1tum s ILE 11 CO 0.67 -0.80 1.23 -0.13 0.24 0.00 0.00 174.94 176.15 1tum s ARG 12 N 0.97 -0.03 0.37 0.37 0.52 0.78 -0.87 118.95 121.07 1tum s ARG 12 Ca 0.14 -0.23 0.00 0.00 -0.52 0.00 0.00 55.73 55.12 1tum s ARG 12 Cb -0.21 -1.75 0.00 0.00 0.52 0.00 0.00 34.95 33.51 1tum s ARG 12 CO -0.11 -2.89 0.00 -1.71 0.02 0.00 0.00 175.30 170.61 1tum n ASN 13 N -4.14 -2.39 -0.03 0.23 4.05 0.73 -3.91 115.26 109.80 1tum n ASN 13 Ca 0.14 0.69 -0.08 0.00 0.45 0.00 0.00 54.58 55.78 1tum n ASN 13 Cb 0.59 2.33 -0.14 0.00 1.23 0.00 0.00 39.78 43.79 1tum n ASN 13 CO 0.00 0.00 0.00 1.21 -3.05 0.00 0.00 177.26 175.42 1tum n GLU 14 N -3.40 0.64 0.00 1.20 4.07 -1.26 -4.78 120.64 117.11 1tum n GLU 14 Ca 0.00 0.23 0.00 0.00 -0.06 0.00 0.00 57.16 57.33 1tum n GLU 14 Cb 0.00 -1.74 0.00 0.00 -0.06 0.00 0.00 31.44 29.64 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 -2.97 0.00 -1.72 4.31 2.85 -1.26 -4.89 115.26 111.58 1tum n ASN 15 Ca -0.20 0.00 -0.04 0.00 -0.11 0.00 0.00 54.58 54.23 1tum n ASN 15 Cb 1.06 0.14 0.01 0.00 1.24 0.00 0.00 39.78 42.23 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 -1.71 -0.88 -4.54 1.20 4.05 -1.26 -4.80 115.26 107.32 1tum n ASN 16 Ca 0.00 -2.08 -0.42 0.00 0.45 0.00 0.00 54.58 52.53 1tum n ASN 16 Cb 0.00 0.35 -0.02 0.00 1.23 0.00 0.00 39.78 41.34 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 -0.15 3.70 0.39 1.20 2.02 -1.24 -4.12 118.70 120.50 1tum s GLU 17 Ca 0.07 -1.49 -0.23 0.00 0.02 0.00 0.00 54.97 53.35 1tum s GLU 17 Cb 0.20 -5.31 -0.11 0.00 0.10 0.00 0.00 34.13 29.02 1tum s GLU 17 CO -0.06 -2.13 0.95 0.96 0.02 0.00 0.00 175.26 175.00 1tum s ILE 18 N 4.28 4.32 -0.06 -1.63 -0.00 -1.20 -0.19 121.20 126.72 1tum s ILE 18 Ca 0.45 1.61 -0.03 0.00 -0.00 0.00 0.00 60.65 62.69 1tum s ILE 18 Cb -0.00 -3.75 -0.09 0.00 -0.00 0.00 0.00 42.46 38.62 1tum s ILE 18 CO -0.06 -0.15 2.76 0.33 -0.00 0.00 0.00 174.94 177.82 1tum n PHE 19 N -0.20 0.26 -2.60 1.37 7.35 -0.05 0.56 117.46 124.15 1tum n PHE 19 Ca 0.05 -1.37 -0.33 0.00 -0.76 0.00 0.00 57.45 55.04 1tum n PHE 19 Cb 0.53 -1.08 -0.05 0.00 0.35 0.00 0.00 39.48 39.23 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 4.32 -1.05 -2.13 1.10 -0.88 -1.76 121.20 120.85 1tum s ILE 20 Ca 0.36 1.31 -0.24 0.00 -0.51 0.00 0.00 60.65 61.57 1tum s ILE 20 Cb 0.19 -3.61 -0.08 0.00 0.15 0.00 0.00 42.46 39.11 1tum s ILE 20 CO -0.02 -0.44 1.97 0.28 -2.11 0.00 0.00 174.94 174.62 1tum s THR 21 N -2.32 3.46 -1.15 4.00 -1.32 -1.26 -0.74 115.64 116.30 1tum s THR 21 Ca 0.62 -0.62 -0.21 0.00 -1.21 0.00 0.00 61.69 60.27 1tum s THR 21 Cb -0.11 -4.25 0.05 0.00 -1.51 0.00 0.00 72.50 66.68 1tum s THR 21 CO 0.21 -0.88 1.62 -0.60 -2.21 0.00 0.00 174.62 172.76 1tum s ARG 22 N 6.89 3.70 -0.66 7.08 6.06 -1.26 -4.30 118.95 136.46 1tum s ARG 22 Ca 0.71 -1.50 -0.15 0.00 -2.50 0.00 0.00 55.73 52.28 1tum s ARG 22 Cb -0.04 -5.43 0.02 0.00 0.06 0.00 0.00 34.95 29.56 1tum s ARG 22 CO 0.08 -2.34 0.39 2.89 -2.50 0.00 0.00 175.30 173.82 1tum n ARG 23 N 8.64 -0.65 -0.33 5.12 1.85 -1.16 -4.69 116.66 125.44 1tum n ARG 23 Ca 0.41 -0.00 0.24 0.00 -1.00 0.00 0.00 57.85 57.50 1tum n ARG 23 Cb 0.48 -1.14 0.47 0.00 -1.05 0.00 0.00 32.46 31.22 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 1.96 1.82 -3.96 2.89 0.00 -1.91 -3.39 119.26 116.66 1tum h ALA 24 Ca -0.42 0.26 -0.44 0.00 0.00 0.00 0.00 54.91 54.31 1tum h ALA 24 Cb 0.84 0.34 0.18 0.00 0.00 0.00 0.00 17.79 19.14 1tum h ALA 24 CO 0.28 -0.73 0.41 0.00 0.00 0.00 0.00 179.25 179.22 1tum n ALA 25 N -2.49 -1.48 -2.56 0.00 0.00 -1.26 -4.97 120.51 107.75 1tum n ALA 25 Ca 0.32 -1.77 -0.43 0.00 0.00 0.00 0.00 53.44 51.55 1tum n ALA 25 Cb 1.04 -0.07 -0.02 0.00 0.00 0.00 0.00 19.45 20.40 1tum n ALA 25 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 177.50 177.66 1tum s ASP 26 N -5.92 6.70 -0.08 0.00 1.47 -1.26 -4.82 116.67 112.76 1tum s ASP 26 Ca 0.76 0.81 0.07 0.00 1.18 0.00 0.00 52.55 55.37 1tum s ASP 26 Cb -0.02 -2.55 -0.10 0.00 -0.34 0.00 0.00 42.92 39.92 1tum s ASP 26 CO 0.53 -1.13 0.03 0.00 0.68 0.00 0.00 175.17 175.28 1tum n ALA 27 N 7.61 1.81 -2.26 2.11 0.00 -1.26 -4.97 120.51 123.54 1tum n ALA 27 Ca 0.13 -0.52 -0.10 0.00 0.00 0.00 0.00 53.44 52.95 1tum n ALA 27 Cb 0.48 0.09 -0.01 0.00 0.00 0.00 0.00 19.45 20.00 1tum n ALA 27 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.50 179.08 1tum n HIS 28 N -2.30 -1.36 0.00 0.00 -0.00 -1.26 -4.70 115.22 105.60 1tum n HIS 28 Ca -0.13 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.05 1tum n HIS 28 Cb 0.75 -2.41 0.00 0.00 -0.12 0.00 0.00 29.99 28.22 1tum n HIS 28 CO 0.00 0.00 0.00 -1.33 0.46 0.00 0.00 176.34 175.47 1tum n MET 29 N -2.58 0.00 -2.43 1.57 2.81 -1.26 -5.19 117.12 110.05 1tum n MET 29 Ca -0.12 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 55.77 1tum n MET 29 Cb 0.55 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 33.06 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 -0.12 3.04 0.00 -1.26 -5.01 120.51 114.16 1tum n ALA 30 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1tum n ALA 30 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 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 2.88 0.00 -2.87 0.00 0.23 -1.13 -4.87 115.26 109.49 1tum n ASN 31 Ca 0.00 0.00 -0.30 0.00 -0.53 0.00 0.00 54.58 53.75 1tum n ASN 31 Cb 0.00 -0.09 -0.07 0.00 -2.08 0.00 0.00 39.78 37.54 1tum n ASN 31 CO 0.00 0.00 0.00 1.17 -0.93 0.00 0.00 177.26 177.50 1tum n LYS 32 N -2.00 3.24 -3.97 -3.83 3.00 -1.11 -3.46 118.16 110.03 1tum n LYS 32 Ca 0.00 -2.13 -0.30 0.00 -0.00 0.00 0.00 58.31 55.87 1tum n LYS 32 Cb 0.00 -2.46 -0.14 0.00 0.00 0.00 0.00 35.03 32.43 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 -0.64 4.45 0.00 3.14 1.43 -0.67 -3.00 118.68 123.38 1tum s LEU 33 Ca 0.65 -2.75 0.00 0.00 -1.03 0.00 0.00 54.13 50.99 1tum s LEU 33 Cb 0.25 -1.63 0.00 0.00 0.03 0.00 0.00 46.19 44.83 1tum s LEU 33 CO -0.07 -0.28 0.00 1.21 0.23 0.00 0.00 176.35 177.44 1tum n GLU 34 N 3.46 0.00 -3.64 1.70 2.13 -1.26 -3.67 120.64 119.36 1tum n GLU 34 Ca 0.05 0.00 -0.06 0.00 0.66 0.00 0.00 57.16 57.80 1tum n GLU 34 Cb 0.35 0.00 -0.07 0.00 0.27 0.00 0.00 31.44 31.99 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 1.57 -1.10 -0.63 4.31 0.08 -1.26 -4.86 117.98 116.09 1tum s PHE 35 Ca 0.00 2.16 -0.26 0.00 0.12 0.00 0.00 56.93 58.95 1tum s PHE 35 Cb 0.00 0.66 -0.06 0.00 -0.57 0.00 0.00 43.02 43.05 1tum s PHE 35 CO 0.00 -0.55 2.16 -1.25 -0.10 0.00 0.00 175.22 175.48 1tum s PRO 36 N 1.80 2.27 0.00 0.24 0.04 -1.26 -4.74 135.00 133.34 1tum s PRO 36 Ca -0.09 0.77 0.00 0.00 0.04 0.00 0.00 61.00 61.72 1tum s PRO 36 Cb -0.06 -4.61 0.00 0.00 0.04 0.00 0.00 34.50 29.87 1tum s PRO 36 CO -0.20 -3.28 0.00 0.41 0.04 0.00 0.00 177.00 173.98 1tum n GLY 37 N 6.13 -2.48 0.00 0.56 0.00 -1.24 -4.14 105.19 104.02 1tum n GLY 37 Ca 0.33 -0.82 0.00 0.00 0.00 0.00 0.00 46.02 45.53 1tum n GLY 37 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1tum n GLY 38 N 0.00 0.87 2.24 -0.02 0.00 -1.26 -4.09 105.19 102.93 1tum n GLY 38 Ca 0.00 -0.05 -0.04 0.00 0.00 0.00 0.00 46.02 45.93 1tum n GLY 38 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1tum n LYS 39 N 0.00 -3.37 -2.75 1.61 3.00 -1.26 -4.58 118.16 110.80 1tum n LYS 39 Ca 0.00 2.66 -0.41 0.00 -0.00 0.00 0.00 58.31 60.57 1tum n LYS 39 Cb 0.00 -3.87 -0.05 0.00 0.00 0.00 0.00 35.03 31.11 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 -0.47 4.46 0.00 3.15 -1.16 -1.24 -4.37 121.20 121.57 1tum s ILE 40 Ca -0.19 2.04 0.00 0.00 -0.51 0.00 0.00 60.65 61.99 1tum s ILE 40 Cb 0.01 -4.31 0.00 0.00 0.61 0.00 0.00 42.46 38.78 1tum s ILE 40 CO 0.50 0.35 0.00 -1.84 -2.81 0.00 0.00 174.94 171.14 1tum n GLU 41 N 2.59 0.00 -1.64 3.50 0.28 -1.26 -4.70 120.64 119.40 1tum n GLU 41 Ca 0.01 0.00 -0.36 0.00 -0.16 0.00 0.00 57.16 56.66 1tum n GLU 41 Cb 0.49 0.00 0.07 0.00 1.43 0.00 0.00 31.44 33.43 1tum n GLU 41 CO 0.00 0.00 0.00 -1.64 -0.16 0.00 0.00 177.13 175.33 1tum s MET 42 N -0.55 2.43 7.93 3.44 -1.94 -1.26 -4.58 119.30 124.76 1tum s MET 42 Ca 0.00 1.89 0.00 0.00 -1.71 0.00 0.00 55.69 55.87 1tum s MET 42 Cb 0.00 -1.85 0.00 0.00 2.01 0.00 0.00 34.83 34.99 1tum s MET 42 CO 0.00 -1.64 0.00 0.41 -0.01 0.00 0.00 175.02 173.78 1tum n GLY 43 N 0.61 3.67 0.49 -0.03 0.00 -1.26 -3.04 105.19 105.63 1tum n GLY 43 Ca 0.14 -0.07 -0.01 0.00 0.00 0.00 0.00 46.02 46.09 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 13.90 0.00 -3.79 1.61 0.00 -1.26 -4.99 120.64 126.11 1tum n GLU 44 Ca 0.00 -0.09 -0.13 0.00 0.00 0.00 0.00 57.16 56.94 1tum n GLU 44 Cb 0.00 0.05 -0.11 0.00 0.00 0.00 0.00 31.44 31.38 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 0.53 3.84 2.01 -1.26 -5.00 115.64 115.77 1tum s THR 45 Ca 0.00 -0.05 0.10 0.00 0.31 0.00 0.00 61.69 62.06 1tum s THR 45 Cb 0.00 -0.37 0.10 0.00 0.01 0.00 0.00 72.50 72.24 1tum s THR 45 CO 0.00 -0.03 1.26 -0.65 -0.69 0.00 0.00 174.62 174.51 1tum h PRO 46 N 5.62 0.00 0.00 4.92 0.11 -1.97 -0.09 132.00 140.59 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 1.19 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.30 1tum h PRO 46 CO 0.35 0.00 0.00 0.39 -0.21 0.00 0.00 178.00 178.53 1tum n GLU 47 N -2.44 0.00 -0.32 1.05 1.02 -1.26 -1.31 120.64 117.39 1tum n GLU 47 Ca -0.01 0.00 0.28 0.00 -0.02 0.00 0.00 57.16 57.42 1tum n GLU 47 Cb 0.70 -0.57 0.62 0.00 -0.02 0.00 0.00 31.44 32.18 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 0.20 0.51 3.49 4.20 -1.80 0.43 115.11 122.14 1tum h GLN 48 Ca 0.00 -0.01 -0.03 0.00 0.06 0.00 0.00 58.65 58.67 1tum h GLN 48 Cb 0.00 -0.04 0.01 0.00 0.30 0.00 0.00 27.48 27.74 1tum h GLN 48 CO 0.00 0.13 -0.25 0.00 -0.67 0.00 0.00 178.83 178.04 1tum h ALA 49 N 1.53 -0.97 -0.05 3.87 0.00 -0.93 -0.22 119.26 122.49 1tum h ALA 49 Ca 0.58 -0.15 -0.02 0.00 0.00 0.00 0.00 54.91 55.32 1tum h ALA 49 Cb 1.85 0.27 -0.00 0.00 0.00 0.00 0.00 17.79 19.90 1tum h ALA 49 CO -0.17 -0.92 -0.03 -0.24 0.00 0.00 0.00 179.25 177.89 1tum h VAL 50 N -0.83 1.34 -0.95 0.00 3.04 -0.36 0.49 116.25 118.99 1tum h VAL 50 Ca -0.07 -1.07 0.09 0.00 -1.01 0.00 0.00 66.70 64.64 1tum h VAL 50 Cb 0.53 1.95 -0.07 0.00 -2.01 0.00 0.00 31.29 31.68 1tum h VAL 50 CO 0.12 0.29 0.61 1.62 -1.01 0.00 0.00 177.57 179.19 1tum h VAL 51 N -0.29 0.99 0.05 1.51 3.04 -0.28 1.01 116.25 122.28 1tum h VAL 51 Ca 0.01 -0.34 -0.23 0.00 -1.01 0.00 0.00 66.70 65.13 1tum h VAL 51 Cb 0.48 -0.09 -0.01 0.00 -2.01 0.00 0.00 31.29 29.67 1tum h VAL 51 CO 0.01 0.18 -1.06 0.03 -1.01 0.00 0.00 177.57 175.72 1tum h ARG 52 N 0.99 0.18 0.00 4.17 2.47 -0.99 -2.34 114.38 118.87 1tum h ARG 52 Ca 0.44 -0.26 0.00 0.00 -1.26 0.00 0.00 59.98 58.89 1tum h ARG 52 Cb 0.36 0.09 0.00 0.00 -1.65 0.00 0.00 29.97 28.77 1tum h ARG 52 CO -0.20 1.08 0.00 0.39 0.56 0.00 0.00 179.97 181.80 1tum n GLU 53 N -3.53 0.13 -0.06 0.04 -0.58 0.16 -1.68 120.64 115.12 1tum n GLU 53 Ca -0.05 0.31 -0.07 0.00 -0.42 0.00 0.00 57.16 56.94 1tum n GLU 53 Cb 0.93 -1.72 -0.06 0.00 -0.57 0.00 0.00 31.44 30.02 1tum n GLU 53 CO 0.00 0.00 0.00 -0.07 -0.48 0.00 0.00 177.13 176.58 1tum h LEU 54 N 0.00 0.00 -0.81 -4.62 -0.00 0.15 -3.30 115.31 106.73 1tum h LEU 54 Ca 0.00 -0.46 -0.12 0.00 -0.00 0.00 0.00 57.88 57.30 1tum h LEU 54 Cb 0.38 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 41.03 1tum h LEU 54 CO 0.00 0.74 -0.42 0.06 -0.00 0.00 0.00 178.44 178.82 1tum h GLN 55 N -1.00 0.38 0.00 1.13 -0.00 -1.40 -3.07 115.11 111.14 1tum h GLN 55 Ca -0.00 -0.19 -0.03 0.00 -0.00 0.00 0.00 58.65 58.43 1tum h GLN 55 Cb 0.47 0.00 -0.00 0.00 -0.00 0.00 0.00 27.48 27.95 1tum h GLN 55 CO -0.00 0.73 -0.12 1.05 -0.00 0.00 0.00 178.83 180.49 1tum h GLU 56 N 0.31 0.00 0.00 0.06 -0.00 -1.47 -3.22 114.58 110.26 1tum h GLU 56 Ca 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.39 1tum h GLU 56 Cb 0.87 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.62 1tum h GLU 56 CO 0.07 0.12 0.00 0.39 -0.00 0.00 0.00 179.01 179.60 1tum n GLU 57 N -3.78 0.00 0.00 1.06 1.02 -1.16 -4.87 120.64 112.91 1tum n GLU 57 Ca -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.12 1tum n GLU 57 Cb 0.23 -0.45 0.00 0.00 -0.02 0.00 0.00 31.44 31.20 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 -0.48 0.00 0.00 2.62 0.31 -1.24 -5.05 118.33 114.50 1tum n VAL 58 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 1tum n VAL 58 Cb 0.00 -0.01 0.00 0.00 -0.91 0.00 0.00 33.84 32.92 1tum n VAL 58 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1tum n GLY 59 N 2.65 0.00 0.00 2.92 0.00 -1.22 -5.02 105.19 104.52 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 -5.03 119.36 107.11 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 -0.10 7.28 -1.04 -1.26 -4.86 114.28 114.30 1tum n THR 61 Ca 0.00 0.00 -0.11 0.00 -2.04 0.00 0.00 64.05 61.90 1tum n THR 61 Cb 0.00 0.00 0.10 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 -2.28 -2.98 0.00 -2.82 -0.04 -1.26 -4.85 135.00 120.77 1tum n PRO 62 Ca 0.00 -0.51 0.00 0.00 -0.04 0.00 0.00 63.50 62.95 1tum n PRO 62 Cb 0.00 -0.66 0.00 0.00 -0.04 0.00 0.00 33.50 32.80 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 -3.32 0.00 -3.75 0.54 10.64 -0.61 -4.23 117.38 116.66 1tum n GLN 63 Ca 0.05 0.00 -0.33 0.00 -1.83 0.00 0.00 57.00 54.89 1tum n GLN 63 Cb 0.21 0.00 0.03 0.00 -0.86 0.00 0.00 30.24 29.62 1tum n GLN 63 CO 0.00 0.00 0.00 0.72 -1.83 0.00 0.00 177.06 175.95 1tum n HIS 64 N 0.00 -1.87 -1.20 2.61 8.25 -1.26 -0.65 115.22 121.10 1tum n HIS 64 Ca 0.00 0.44 -0.34 0.00 -0.26 0.00 0.00 57.72 57.56 1tum n HIS 64 Cb 0.00 -3.26 0.12 0.00 1.12 0.00 0.00 29.99 27.97 1tum n HIS 64 CO 0.00 0.00 0.00 -0.59 0.64 0.00 0.00 176.34 176.39 1tum s PHE 65 N -3.40 1.86 -0.17 4.41 -0.12 -1.26 -3.58 117.98 115.72 1tum s PHE 65 Ca 0.41 1.65 -0.15 0.00 -0.05 0.00 0.00 56.93 58.78 1tum s PHE 65 Cb -0.17 -3.49 0.05 0.00 -0.63 0.00 0.00 43.02 38.78 1tum s PHE 65 CO 0.88 -2.81 0.45 -1.12 -0.05 0.00 0.00 175.22 172.57 1tum s SER 66 N -2.11 -0.48 0.00 1.98 0.01 0.25 -4.88 113.70 108.47 1tum s SER 66 Ca 0.74 0.91 -0.07 0.00 1.31 0.00 0.00 55.95 58.83 1tum s SER 66 Cb -0.29 0.91 -0.04 0.00 0.21 0.00 0.00 66.02 66.81 1tum s SER 66 CO 0.49 -0.16 0.80 0.25 0.41 0.00 0.00 173.24 175.03 1tum h LEU 67 N 5.56 -0.23 0.00 2.44 6.46 -1.80 2.19 115.31 129.93 1tum h LEU 67 Ca -0.28 0.01 0.00 0.00 -0.12 0.00 0.00 57.88 57.49 1tum h LEU 67 Cb 1.18 0.06 0.00 0.00 -0.73 0.00 0.00 40.66 41.17 1tum h LEU 67 CO 0.23 -0.12 0.00 0.33 -0.62 0.00 0.00 178.44 178.26 1tum n PHE 68 N -2.97 0.00 0.00 1.25 7.35 -1.26 -3.49 117.46 118.34 1tum n PHE 68 Ca -0.03 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.66 1tum n PHE 68 Cb 0.11 0.00 0.00 0.00 0.35 0.00 0.00 39.48 39.94 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 -2.47 -3.83 -4.13 1.02 -1.26 -5.12 120.64 104.85 1tum n GLU 69 Ca 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 57.16 57.07 1tum n GLU 69 Cb 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 31.44 31.43 1tum n GLU 69 CO 0.00 0.00 0.00 -1.59 1.18 0.00 0.00 177.13 176.72 1tum s LYS 70 N -2.00 1.89 0.34 3.49 -2.85 -1.26 -3.11 119.74 116.23 1tum s LYS 70 Ca 0.00 -1.15 0.06 0.00 -1.00 0.00 0.00 55.97 53.88 1tum s LYS 70 Cb 0.00 0.57 -0.02 0.00 -2.06 0.00 0.00 37.83 36.32 1tum s LYS 70 CO 0.00 -0.88 0.22 1.47 0.10 0.00 0.00 175.35 176.27 1tum n LEU 71 N -0.52 0.00 -3.28 2.77 -0.00 -1.26 -4.80 117.00 109.92 1tum n LEU 71 Ca -0.06 -2.98 -0.07 0.00 -0.00 0.00 0.00 56.01 52.91 1tum n LEU 71 Cb 0.60 1.37 -0.04 0.00 -0.00 0.00 0.00 43.42 45.34 1tum n LEU 71 CO 0.21 -0.48 -0.02 -0.70 -0.00 0.00 0.00 177.39 176.40 1tum s GLU 72 N -3.35 0.74 0.63 1.47 2.12 -1.26 -2.56 118.70 116.50 1tum s GLU 72 Ca 0.31 -0.52 -0.09 0.00 0.36 0.00 0.00 54.97 55.03 1tum s GLU 72 Cb 0.02 -0.26 -0.01 0.00 0.26 0.00 0.00 34.13 34.14 1tum s GLU 72 CO 0.22 -1.19 1.00 -0.47 -0.54 0.00 0.00 175.26 174.28 1tum s TYR 73 N 1.67 3.42 0.29 5.30 5.04 -1.10 -4.90 117.35 127.08 1tum s TYR 73 Ca 0.16 1.01 0.11 0.00 -2.44 0.00 0.00 57.07 55.91 1tum s TYR 73 Cb -0.09 -2.82 -0.05 0.00 0.35 0.00 0.00 41.96 39.35 1tum s TYR 73 CO -0.05 -0.87 -0.12 -1.21 -1.34 0.00 0.00 175.55 171.96 1tum s GLU 74 N -5.16 1.88 0.44 4.97 2.02 -1.26 -2.03 118.70 119.55 1tum s GLU 74 Ca 0.55 -1.71 0.04 0.00 0.02 0.00 0.00 54.97 53.87 1tum s GLU 74 Cb -0.11 -1.87 -0.02 0.00 0.10 0.00 0.00 34.13 32.24 1tum s GLU 74 CO 0.50 0.30 0.13 -0.06 0.02 0.00 0.00 175.26 176.14 1tum s PHE 75 N -2.48 1.78 0.61 1.61 0.40 -0.68 -4.91 117.98 114.31 1tum s PHE 75 Ca 0.31 -1.30 0.29 0.00 -0.60 0.00 0.00 56.93 55.63 1tum s PHE 75 Cb -0.04 -1.20 1.51 0.00 0.51 0.00 0.00 43.02 43.80 1tum s PHE 75 CO 0.17 -0.28 1.90 -1.35 0.70 0.00 0.00 175.22 176.36 1tum h PRO 76 N 1.67 0.00 0.00 0.24 0.11 -2.02 -3.23 132.00 128.76 1tum h PRO 76 Ca -0.35 0.00 -0.06 0.00 0.11 0.00 0.00 66.00 65.69 1tum h PRO 76 Cb 1.28 0.00 -0.06 0.00 0.11 0.00 0.00 31.00 32.33 1tum h PRO 76 CO 0.57 0.00 -0.13 -0.40 -0.21 0.00 0.00 178.00 177.83 1tum n ASP 77 N -3.45 -0.50 -3.47 -2.05 5.68 -1.26 -5.08 116.55 106.42 1tum n ASP 77 Ca 0.05 -1.05 -0.27 0.00 -0.50 0.00 0.00 54.79 53.01 1tum n ASP 77 Cb 0.57 0.18 -0.12 0.00 -1.14 0.00 0.00 41.12 40.60 1tum n ASP 77 CO 0.00 0.00 0.00 -0.60 -1.33 0.00 0.00 177.20 175.27 1tum s ARG 78 N 0.01 0.43 -0.92 0.11 6.06 -1.22 -1.93 118.95 121.49 1tum s ARG 78 Ca 0.01 -0.96 -0.24 0.00 -2.50 0.00 0.00 55.73 52.04 1tum s ARG 78 Cb 0.05 -1.15 0.04 0.00 0.06 0.00 0.00 34.95 33.95 1tum s ARG 78 CO -0.01 -1.14 1.44 -1.58 -2.50 0.00 0.00 175.30 171.51 1tum s HIS 79 N 1.51 2.39 0.49 5.12 2.46 -0.90 -1.69 115.29 124.67 1tum s HIS 79 Ca 0.15 -0.49 -0.10 0.00 0.47 0.00 0.00 55.06 55.09 1tum s HIS 79 Cb -0.19 -4.62 -0.05 0.00 -0.13 0.00 0.00 32.58 27.58 1tum s HIS 79 CO -0.13 -1.98 0.87 0.42 -2.47 0.00 0.00 174.74 171.45 1tum s ILE 80 N 5.61 4.76 0.11 0.89 -1.09 -0.86 -2.37 121.20 128.26 1tum s ILE 80 Ca 0.45 0.68 0.05 0.00 -2.23 0.00 0.00 60.65 59.59 1tum s ILE 80 Cb -0.03 -3.80 -0.04 0.00 -1.58 0.00 0.00 42.46 37.02 1tum s ILE 80 CO -0.02 -0.78 -0.12 -0.89 -1.23 0.00 0.00 174.94 171.90 1tum s THR 81 N -2.70 1.16 -0.39 2.92 2.01 0.68 -2.69 115.64 116.62 1tum s THR 81 Ca 0.52 -1.71 0.03 0.00 0.31 0.00 0.00 61.69 60.85 1tum s THR 81 Cb -0.10 -1.48 0.16 0.00 0.01 0.00 0.00 72.50 71.09 1tum s THR 81 CO 0.40 -0.50 0.33 -0.22 -0.69 0.00 0.00 174.62 173.94 1tum s LEU 82 N -2.50 0.97 -0.29 4.42 2.96 -1.06 -0.64 118.68 122.54 1tum s LEU 82 Ca 0.08 -2.60 -0.31 0.00 -0.22 0.00 0.00 54.13 51.08 1tum s LEU 82 Cb -0.04 -0.20 -0.08 0.00 0.50 0.00 0.00 46.19 46.37 1tum s LEU 82 CO 0.02 -0.21 2.22 0.79 -1.32 0.00 0.00 176.35 177.85 1tum n TRP 83 N 3.33 1.76 -2.50 5.38 7.02 0.69 -3.98 117.44 129.14 1tum n TRP 83 Ca 0.22 0.07 -0.43 0.00 -1.02 0.00 0.00 57.50 56.34 1tum n TRP 83 Cb 0.45 -2.63 0.00 0.00 -2.42 0.00 0.00 31.31 26.71 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 11.05 3.99 -2.53 -5.99 3.01 -1.18 -1.90 117.46 123.91 1tum n PHE 84 Ca 0.36 -3.02 -0.40 0.00 1.01 0.00 0.00 57.45 55.39 1tum n PHE 84 Cb 0.35 -2.22 -0.03 0.00 -0.01 0.00 0.00 39.48 37.57 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 1.76 2.50 0.17 1.38 0.52 -1.25 -4.25 118.94 119.76 1tum s TRP 85 Ca 0.44 -0.80 -0.31 0.00 0.02 0.00 0.00 56.10 55.45 1tum s TRP 85 Cb 0.05 -4.67 -0.09 0.00 -1.15 0.00 0.00 33.47 27.62 1tum s TRP 85 CO 0.00 -1.92 1.37 -0.51 0.02 0.00 0.00 176.95 175.91 1tum s LEU 86 N 5.24 4.39 0.41 2.99 2.01 0.74 -3.56 118.68 130.89 1tum s LEU 86 Ca 0.48 2.40 0.07 0.00 0.01 0.00 0.00 54.13 57.09 1tum s LEU 86 Cb -0.00 -3.60 -0.08 0.00 0.01 0.00 0.00 46.19 42.52 1tum s LEU 86 CO -0.08 -0.61 0.01 0.68 1.01 0.00 0.00 176.35 177.36 1tum s VAL 87 N 0.57 1.91 0.00 -1.59 -7.23 -0.35 0.87 120.40 114.57 1tum s VAL 87 Ca 0.61 -2.00 0.02 0.00 -1.81 0.00 0.00 61.98 58.80 1tum s VAL 87 Cb -0.37 -2.95 0.04 0.00 0.56 0.00 0.00 36.38 33.66 1tum s VAL 87 CO 0.35 0.00 0.77 -0.62 -0.31 0.00 0.00 175.10 175.29 1tum n GLU 88 N -0.97 0.00 -2.72 4.82 1.02 0.18 -0.16 120.64 122.82 1tum n GLU 88 Ca -0.05 -0.59 -0.08 0.00 -0.02 0.00 0.00 57.16 56.41 1tum n GLU 88 Cb 0.67 0.01 0.10 0.00 -0.02 0.00 0.00 31.44 32.21 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 0.04 1.08 -1.72 3.49 -4.01 -1.05 -4.57 116.66 109.93 1tum n ARG 89 Ca -0.06 -1.87 -0.32 0.00 -1.04 0.00 0.00 57.85 54.57 1tum n ARG 89 Cb 0.64 -0.60 0.04 0.00 -3.04 0.00 0.00 32.46 29.50 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 0.24 3.00 0.29 2.89 -2.14 -1.26 -1.57 118.94 120.38 1tum s TRP 90 Ca 0.22 1.47 -0.28 0.00 2.66 0.00 0.00 56.10 60.17 1tum s TRP 90 Cb 0.33 -2.95 -0.10 0.00 -3.10 0.00 0.00 33.47 27.66 1tum s TRP 90 CO -0.07 -1.26 0.95 -1.83 -2.66 0.00 0.00 176.95 172.07 1tum s GLU 91 N -4.64 4.69 0.00 3.25 4.04 -1.26 -4.78 118.70 120.00 1tum s GLU 91 Ca 0.61 1.40 0.00 0.00 0.04 0.00 0.00 54.97 57.02 1tum s GLU 91 Cb -0.15 -3.00 0.00 0.00 0.02 0.00 0.00 34.13 31.00 1tum s GLU 91 CO 0.48 0.37 0.00 0.41 -1.84 0.00 0.00 175.26 174.68 1tum n GLY 92 N 0.95 0.06 3.92 -3.83 0.00 -1.26 -4.26 105.19 100.77 1tum n GLY 92 Ca 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.76 1tum n GLY 92 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1tum s GLU 93 N 0.00 3.55 0.00 1.61 0.41 -1.26 -5.11 118.70 117.90 1tum s GLU 93 Ca 0.00 -0.19 0.00 0.00 -0.41 0.00 0.00 54.97 54.37 1tum s GLU 93 Cb 0.00 -2.68 0.00 0.00 -1.78 0.00 0.00 34.13 29.67 1tum s GLU 93 CO 0.00 0.20 0.00 -0.35 -0.49 0.00 0.00 175.26 174.62 1tum n PRO 94 N -1.30 1.66 0.00 0.39 -0.04 -1.26 -4.78 135.00 129.67 1tum n PRO 94 Ca -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.43 1tum n PRO 94 Cb 0.55 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 34.01 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 0.00 0.00 0.00 0.54 4.27 -1.26 -4.57 117.44 116.42 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 1.12 3.41 -1.67 0.00 -1.26 -4.89 105.19 101.90 1tum n GLY 96 Ca 0.00 -0.08 -0.26 0.00 0.00 0.00 0.00 46.02 45.68 1tum n GLY 96 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1tum n LYS 97 N 0.00 0.00 -1.96 1.61 -0.00 -1.26 -3.69 118.16 112.85 1tum n LYS 97 Ca 0.00 0.00 -0.33 0.00 -0.00 0.00 0.00 58.31 57.98 1tum n LYS 97 Cb 0.00 -1.09 -0.04 0.00 -0.00 0.00 0.00 35.03 33.90 1tum n LYS 97 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.40 175.40 1tum s GLU 98 N 7.28 2.49 -1.42 -1.58 2.56 -1.26 -3.20 118.70 123.57 1tum s GLU 98 Ca 1.30 0.40 -0.05 0.00 0.00 0.00 0.00 54.97 56.62 1tum s GLU 98 Cb -0.92 -4.64 0.04 0.00 2.00 0.00 0.00 34.13 30.60 1tum s GLU 98 CO 0.54 -3.10 0.74 0.41 -0.56 0.00 0.00 175.26 173.29 1tum n GLY 99 N 6.16 -0.35 3.23 -1.50 0.00 -1.26 -4.61 105.19 106.85 1tum n GLY 99 Ca 0.30 0.15 -0.09 0.00 0.00 0.00 0.00 46.02 46.38 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 -6.34 0.97 0.04 1.61 0.74 -1.19 -5.07 119.66 110.42 1tum s GLN 100 Ca 0.25 -1.21 -0.25 0.00 0.05 0.00 0.00 55.36 54.20 1tum s GLN 100 Cb -0.13 0.31 -0.17 0.00 1.10 0.00 0.00 33.01 34.13 1tum s GLN 100 CO 0.84 -0.31 1.49 -1.00 -0.55 0.00 0.00 175.29 175.75 1tum h PRO 101 N 2.74 -0.20 -4.63 1.67 0.13 -1.93 -3.44 132.00 126.35 1tum h PRO 101 Ca -0.33 0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.81 1tum h PRO 101 Cb 1.20 0.05 0.00 0.00 0.13 0.00 0.00 31.00 32.38 1tum h PRO 101 CO 0.55 0.03 -0.96 0.41 -0.23 0.00 0.00 178.00 177.80 1tum n GLY 102 N -0.62 -5.56 3.23 1.56 0.00 -1.26 -4.92 105.19 97.62 1tum n GLY 102 Ca -0.09 -0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.82 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 -0.56 0.36 0.15 1.61 -1.05 0.08 -4.80 118.70 114.48 1tum s GLU 103 Ca 0.00 0.69 -0.34 0.00 -0.15 0.00 0.00 54.97 55.17 1tum s GLU 103 Cb 0.00 -0.00 -0.16 0.00 -0.44 0.00 0.00 34.13 33.53 1tum s GLU 103 CO 0.00 -0.14 1.15 0.91 0.95 0.00 0.00 175.26 178.13 1tum n TRP 104 N 4.01 1.18 -4.17 4.83 8.01 -1.18 -2.08 117.44 128.04 1tum n TRP 104 Ca -0.22 0.72 -0.30 0.00 -1.31 0.00 0.00 57.50 56.40 1tum n TRP 104 Cb 0.55 -2.25 -0.17 0.00 -2.01 0.00 0.00 31.31 27.43 1tum n TRP 104 CO 0.00 0.00 0.00 1.41 -1.01 0.00 0.00 177.69 178.09 1tum s MET 105 N -0.25 2.27 -1.55 -0.99 1.75 0.19 -4.84 119.30 115.89 1tum s MET 105 Ca 0.76 -0.56 -0.11 0.00 -1.25 0.00 0.00 55.69 54.53 1tum s MET 105 Cb -0.91 -2.03 -0.03 0.00 2.84 0.00 0.00 34.83 34.70 1tum s MET 105 CO 0.52 -0.18 2.68 0.45 -0.65 0.00 0.00 175.02 177.84 1tum n SER 106 N 4.58 7.21 -0.02 1.11 2.88 -1.26 -3.22 113.62 124.90 1tum n SER 106 Ca -0.18 -2.71 -0.17 0.00 -1.33 0.00 0.00 58.87 54.49 1tum n SER 106 Cb 0.50 -1.57 -0.14 0.00 -0.75 0.00 0.00 64.21 62.26 1tum n SER 106 CO 0.00 0.00 0.00 0.25 -1.23 0.00 0.00 175.04 174.06 1tum h LEU 107 N 7.77 0.19 -0.91 2.46 6.46 -1.96 -3.50 115.31 125.82 1tum h LEU 107 Ca 0.76 -0.97 0.00 0.00 -0.12 0.00 0.00 57.88 57.55 1tum h LEU 107 Cb 0.40 -0.06 0.00 0.00 -0.73 0.00 0.00 40.66 40.26 1tum h LEU 107 CO 1.79 1.17 0.00 0.52 -0.62 0.00 0.00 178.44 181.30 1tum n VAL 108 N -4.41 -1.78 -2.98 1.05 0.31 -1.26 -4.84 118.33 104.42 1tum n VAL 108 Ca -0.12 0.00 -0.24 0.00 -0.01 0.00 0.00 64.34 63.97 1tum n VAL 108 Cb 0.63 -1.80 0.02 0.00 -0.91 0.00 0.00 33.84 31.78 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 0.33 0.12 3.03 2.92 0.00 -1.26 -4.75 105.19 105.58 1tum n GLY 109 Ca 0.00 0.71 -0.37 0.00 0.00 0.00 0.00 46.02 46.36 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 0.20 -4.32 0.00 0.99 4.32 -1.23 -4.83 117.00 112.13 1tum n LEU 110 Ca -0.05 0.09 0.00 0.00 -0.02 0.00 0.00 56.01 56.03 1tum n LEU 110 Cb 0.53 -0.67 0.00 0.00 -1.62 0.00 0.00 43.42 41.66 1tum n LEU 110 CO 0.34 -4.26 0.00 -3.20 -1.22 0.00 0.00 177.39 169.05 1tum n ASN 111 N 3.10 0.00 0.00 -1.43 2.85 -1.25 -4.00 115.26 114.53 1tum n ASN 111 Ca -0.02 -0.48 0.00 0.00 -0.11 0.00 0.00 54.58 53.97 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 -4.64 120.51 120.17 1tum n ALA 112 Ca 0.00 0.00 0.12 0.00 0.00 0.00 0.00 53.44 53.56 1tum n ALA 112 Cb 0.12 -0.09 0.25 0.00 0.00 0.00 0.00 19.45 19.73 1tum n ALA 112 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.50 177.72 1tum h ASP 113 N 0.00 0.00 0.00 0.00 3.58 -1.95 -3.20 116.42 114.85 1tum h ASP 113 Ca 0.00 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 1tum h ASP 113 Cb 0.00 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.05 1tum h ASP 113 CO 0.00 0.00 -0.63 0.47 -2.88 0.00 0.00 179.24 176.20 1tum n ASP 114 N -2.81 0.74 -4.82 2.28 9.92 -1.26 -4.08 116.55 116.52 1tum n ASP 114 Ca 0.05 -0.67 -0.31 0.00 -0.53 0.00 0.00 54.79 53.33 1tum n ASP 114 Cb 0.50 1.06 -0.06 0.00 -0.64 0.00 0.00 41.12 41.98 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 -2.13 3.29 0.49 1.24 0.40 -1.21 -1.68 117.98 118.39 1tum s PHE 115 Ca 0.03 0.14 -0.23 0.00 -0.60 0.00 0.00 56.93 56.27 1tum s PHE 115 Cb 0.08 -1.67 -0.06 0.00 0.51 0.00 0.00 43.02 41.88 1tum s PHE 115 CO 0.45 0.54 1.31 -1.25 0.70 0.00 0.00 175.22 176.97 1tum s PRO 116 N -2.39 3.48 0.45 0.24 0.05 -1.22 -4.85 135.00 130.75 1tum s PRO 116 Ca 0.31 2.12 0.19 0.00 0.05 0.00 0.00 61.00 63.67 1tum s PRO 116 Cb -0.12 -2.41 1.06 0.00 0.05 0.00 0.00 34.50 33.08 1tum s PRO 116 CO 0.23 -0.88 1.95 -1.00 0.05 0.00 0.00 177.00 177.35 1tum h PRO 117 N 1.88 0.00 -0.77 0.56 0.13 -1.93 -3.18 132.00 128.69 1tum h PRO 117 Ca -0.50 0.00 0.13 0.00 -0.87 0.00 0.00 66.00 64.75 1tum h PRO 117 Cb 1.27 0.00 -0.13 0.00 0.13 0.00 0.00 31.00 32.27 1tum h PRO 117 CO 0.59 0.23 -0.36 0.00 -0.23 0.00 0.00 178.00 178.23 1tum h ALA 118 N 1.77 0.03 -0.51 -0.56 0.00 -2.02 0.40 119.26 118.37 1tum h ALA 118 Ca -0.00 0.21 -0.49 0.00 0.00 0.00 0.00 54.91 54.62 1tum h ALA 118 Cb 0.48 0.90 -0.17 0.00 0.00 0.00 0.00 17.79 19.00 1tum h ALA 118 CO 0.03 -0.66 0.44 0.09 0.00 0.00 0.00 179.25 179.15 1tum n ASN 119 N -5.45 6.48 -0.10 0.00 3.02 -1.20 -4.59 115.26 113.41 1tum n ASN 119 Ca 0.07 -3.16 -0.08 0.00 -0.03 0.00 0.00 54.58 51.37 1tum n ASN 119 Cb 0.37 -1.25 0.08 0.00 -0.61 0.00 0.00 39.78 38.38 1tum n ASN 119 CO 0.00 0.00 0.00 -0.33 -2.62 0.00 0.00 177.26 174.31 1tum h GLU 120 N 3.07 0.81 -0.86 3.52 5.08 -0.38 -0.75 114.58 125.09 1tum h GLU 120 Ca 0.40 -0.32 0.11 0.00 -1.00 0.00 0.00 59.36 58.55 1tum h GLU 120 Cb 0.74 -0.04 -0.06 0.00 0.50 0.00 0.00 28.75 29.89 1tum h GLU 120 CO 0.87 0.94 0.55 -1.35 -1.00 0.00 0.00 179.01 179.02 1tum h PRO 121 N 0.71 0.74 0.00 2.33 0.11 -1.83 0.90 132.00 134.96 1tum h PRO 121 Ca 0.10 -0.04 -0.38 0.00 0.11 0.00 0.00 66.00 65.79 1tum h PRO 121 Cb 0.71 -0.17 -0.07 0.00 0.11 0.00 0.00 31.00 31.58 1tum h PRO 121 CO 0.05 0.49 -2.42 0.28 -0.21 0.00 0.00 178.00 176.20 1tum n VAL 122 N -4.53 1.44 0.31 3.15 0.31 -1.21 -4.02 118.33 113.78 1tum n VAL 122 Ca 0.15 -0.73 0.19 0.00 -0.01 0.00 0.00 64.34 63.94 1tum n VAL 122 Cb 0.37 -0.90 1.04 0.00 -0.91 0.00 0.00 33.84 33.44 1tum n VAL 122 CO 0.00 0.00 0.00 0.40 -1.32 0.00 0.00 176.83 175.91 1tum h ILE 123 N 0.00 0.28 -0.66 2.52 2.04 -0.97 0.78 117.51 121.50 1tum h ILE 123 Ca -0.56 -0.06 -0.00 0.00 1.00 0.00 0.00 64.86 65.24 1tum h ILE 123 Cb 2.09 1.04 -0.03 0.00 -0.74 0.00 0.00 36.82 39.18 1tum h ILE 123 CO -0.02 0.01 0.40 0.00 0.00 0.00 0.00 178.15 178.53 1tum h ALA 124 N 1.99 1.45 0.09 1.87 0.00 -0.95 -1.52 119.26 122.20 1tum h ALA 124 Ca -0.00 -0.08 -0.28 0.00 0.00 0.00 0.00 54.91 54.55 1tum h ALA 124 Cb 0.04 -0.27 0.02 0.00 0.00 0.00 0.00 17.79 17.59 1tum h ALA 124 CO 0.00 0.47 -1.19 0.87 0.00 0.00 0.00 179.25 179.41 1tum h LYS 125 N 0.91 0.58 0.00 0.00 1.79 -1.05 -3.07 116.57 115.73 1tum h LYS 125 Ca 0.24 -0.74 -0.01 0.00 -2.18 0.00 0.00 60.65 57.95 1tum h LYS 125 Cb -0.03 0.24 -0.00 0.00 -1.58 0.00 0.00 32.23 30.85 1tum h LYS 125 CO -0.04 1.33 -0.06 -0.07 -1.08 0.00 0.00 179.45 179.52 1tum h LEU 126 N 0.27 0.00 -1.14 2.94 4.07 -1.18 0.71 115.31 120.98 1tum h LEU 126 Ca -0.16 0.00 0.12 0.00 0.08 0.00 0.00 57.88 57.91 1tum h LEU 126 Cb 1.86 0.00 -0.07 0.00 1.08 0.00 0.00 40.66 43.52 1tum h LEU 126 CO 0.22 0.06 0.60 0.11 -1.08 0.00 0.00 178.44 178.36 1tum h LYS 127 N 0.00 0.86 0.00 1.13 1.57 -1.18 0.49 116.57 119.44 1tum h LYS 127 Ca -0.00 -0.05 -0.09 0.00 -1.87 0.00 0.00 60.65 58.63 1tum h LYS 127 Cb 0.26 -0.19 -0.01 0.00 0.08 0.00 0.00 32.23 32.36 1tum h LYS 127 CO 0.01 0.57 -0.46 0.00 -0.57 0.00 0.00 179.45 178.99 1tum h ARG 128 N 0.89 0.00 0.00 3.15 3.08 -0.99 -3.41 114.38 117.10 1tum h ARG 128 Ca 0.46 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.51 1tum h ARG 128 Cb 0.52 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.57 1tum h ARG 128 CO -0.22 0.44 0.00 -0.11 -1.07 0.00 0.00 179.97 179.01