#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 -0.69 -3.58 2.12 -0.00 -1.26 -5.10 118.16 109.65 1tum n LYS 2 Ca 0.00 0.00 -0.17 0.00 -0.00 0.00 0.00 58.31 58.14 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 -1.14 0.97 -0.13 -1.58 2.36 -1.26 -3.26 119.74 115.70 1tum s LYS 3 Ca 0.00 0.16 -0.08 0.00 -2.55 0.00 0.00 55.97 53.50 1tum s LYS 3 Cb 0.00 0.45 0.05 0.00 -1.05 0.00 0.00 37.83 37.28 1tum s LYS 3 CO 0.00 -0.29 0.31 -0.48 1.55 0.00 0.00 175.35 176.44 1tum s LEU 4 N -1.22 0.36 0.18 5.43 -0.00 -0.79 -5.02 118.68 117.62 1tum s LEU 4 Ca -0.12 0.67 0.02 0.00 -0.00 0.00 0.00 54.13 54.71 1tum s LEU 4 Cb -0.01 1.02 -0.04 0.00 -0.00 0.00 0.00 46.19 47.16 1tum s LEU 4 CO 0.09 -0.16 0.32 -1.10 -0.00 0.00 0.00 176.35 175.50 1tum s GLN 5 N 1.00 3.45 -0.22 1.48 1.11 -1.26 -1.57 119.66 123.66 1tum s GLN 5 Ca -0.07 -0.59 -0.01 0.00 0.01 0.00 0.00 55.36 54.71 1tum s GLN 5 Cb -0.08 -2.93 0.02 0.00 -1.01 0.00 0.00 33.01 29.02 1tum s GLN 5 CO -0.07 0.48 -0.11 0.42 0.01 0.00 0.00 175.29 176.01 1tum s ILE 6 N -1.81 2.58 -1.42 1.08 -1.09 -0.63 -1.92 121.20 117.99 1tum s ILE 6 Ca 0.35 -0.98 -0.10 0.00 -2.23 0.00 0.00 60.65 57.69 1tum s ILE 6 Cb -0.11 -2.23 0.06 0.00 -1.58 0.00 0.00 42.46 38.60 1tum s ILE 6 CO 0.29 0.33 2.31 0.00 -1.23 0.00 0.00 174.94 176.65 1tum n ALA 7 N 4.65 6.15 -0.74 9.38 0.00 -1.26 -1.03 120.51 137.66 1tum n ALA 7 Ca -0.18 -3.96 0.00 0.00 0.00 0.00 0.00 53.44 49.29 1tum n ALA 7 Cb 0.48 -3.22 0.00 0.00 0.00 0.00 0.00 19.45 16.72 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 3.70 0.00 -2.50 0.00 3.14 -1.09 -4.13 118.33 117.45 1tum n VAL 8 Ca 0.56 0.16 -0.02 0.00 -2.96 0.00 0.00 64.34 62.08 1tum n VAL 8 Cb 0.32 -0.44 -0.01 0.00 -1.06 0.00 0.00 33.84 32.65 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 2.28 -4.39 3.40 7.55 0.00 -0.92 -4.52 105.19 108.59 1tum n GLY 9 Ca 0.00 0.73 -0.33 0.00 0.00 0.00 0.00 46.02 46.43 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 0.88 0.00 -3.75 -0.61 5.41 -1.23 -4.55 119.36 115.50 1tum n ILE 10 Ca -0.12 -0.21 -0.30 0.00 1.00 0.00 0.00 62.75 63.12 1tum n ILE 10 Cb 0.19 -0.65 -0.14 0.00 -0.71 0.00 0.00 39.64 38.33 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 -2.38 1.45 1.05 1.39 -4.36 -1.26 -1.39 121.20 115.70 1tum s ILE 11 Ca 0.57 -2.38 -0.17 0.00 -0.26 0.00 0.00 60.65 58.41 1tum s ILE 11 Cb -0.19 -2.03 0.23 0.00 1.25 0.00 0.00 42.46 41.72 1tum s ILE 11 CO 0.67 -0.83 1.23 -0.13 0.24 0.00 0.00 174.94 176.11 1tum s ARG 12 N 0.58 -0.02 0.40 0.37 0.52 -0.94 -1.11 118.95 118.74 1tum s ARG 12 Ca 0.16 -0.22 0.00 0.00 -0.52 0.00 0.00 55.73 55.15 1tum s ARG 12 Cb -0.23 -1.75 0.00 0.00 0.52 0.00 0.00 34.95 33.49 1tum s ARG 12 CO -0.05 -2.89 0.00 -1.71 0.02 0.00 0.00 175.30 170.68 1tum n ASN 13 N -4.14 -3.22 0.01 0.23 5.15 -0.38 -3.89 115.26 109.02 1tum n ASN 13 Ca 0.14 0.75 -0.01 0.00 -0.60 0.00 0.00 54.58 54.87 1tum n ASN 13 Cb 0.59 3.07 -0.10 0.00 -0.53 0.00 0.00 39.78 42.82 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 -3.35 0.63 0.00 1.20 4.07 -1.26 -4.78 120.64 117.15 1tum n GLU 14 Ca 0.00 0.18 0.00 0.00 -0.06 0.00 0.00 57.16 57.28 1tum n GLU 14 Cb 0.00 -1.76 0.00 0.00 -0.06 0.00 0.00 31.44 29.62 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 -2.84 0.00 -1.89 4.31 2.85 -1.26 -4.89 115.26 111.53 1tum n ASN 15 Ca -0.12 0.00 -0.04 0.00 -0.11 0.00 0.00 54.58 54.31 1tum n ASN 15 Cb 0.86 0.25 0.04 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 -1.99 -1.20 -4.57 1.20 2.85 -1.26 -4.88 115.26 105.40 1tum n ASN 16 Ca 0.00 -2.05 -0.42 0.00 -0.11 0.00 0.00 54.58 52.00 1tum n ASN 16 Cb 0.00 0.49 -0.01 0.00 1.24 0.00 0.00 39.78 41.50 1tum n ASN 16 CO 0.00 0.00 0.00 -1.61 -2.11 0.00 0.00 177.26 173.54 1tum s GLU 17 N 0.07 3.82 0.27 1.20 2.02 -1.23 -2.94 118.70 121.91 1tum s GLU 17 Ca 0.05 -1.65 -0.29 0.00 0.02 0.00 0.00 54.97 53.10 1tum s GLU 17 Cb 0.24 -5.47 -0.09 0.00 0.10 0.00 0.00 34.13 28.91 1tum s GLU 17 CO -0.07 -2.27 0.96 0.96 0.02 0.00 0.00 175.26 174.87 1tum s ILE 18 N 4.62 4.03 -0.07 -1.63 -4.36 -1.06 -1.25 121.20 121.48 1tum s ILE 18 Ca 0.51 1.93 -0.03 0.00 -0.26 0.00 0.00 60.65 62.80 1tum s ILE 18 Cb 0.02 -4.18 -0.09 0.00 1.25 0.00 0.00 42.46 39.46 1tum s ILE 18 CO 0.01 0.37 2.76 0.33 0.24 0.00 0.00 174.94 178.66 1tum n PHE 19 N 1.16 0.27 -2.61 1.37 7.35 -0.27 0.29 117.46 125.01 1tum n PHE 19 Ca -0.01 -1.38 -0.33 0.00 -0.76 0.00 0.00 57.45 54.98 1tum n PHE 19 Cb 0.48 -1.08 -0.05 0.00 0.35 0.00 0.00 39.48 39.17 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 0.04 4.47 -0.75 -2.13 2.07 -1.13 -2.65 121.20 121.12 1tum s ILE 20 Ca 0.36 1.34 -0.26 0.00 -1.41 0.00 0.00 60.65 60.68 1tum s ILE 20 Cb 0.19 -3.66 -0.03 0.00 0.13 0.00 0.00 42.46 39.09 1tum s ILE 20 CO -0.02 -0.51 1.90 0.28 -1.91 0.00 0.00 174.94 174.68 1tum s THR 21 N -2.40 3.40 -0.83 4.00 -1.32 -1.26 -0.93 115.64 116.29 1tum s THR 21 Ca 0.60 -0.07 -0.14 0.00 -1.21 0.00 0.00 61.69 60.87 1tum s THR 21 Cb -0.09 -3.98 0.21 0.00 -1.51 0.00 0.00 72.50 67.12 1tum s THR 21 CO 0.22 -0.94 0.79 -0.60 -2.21 0.00 0.00 174.62 171.89 1tum s ARG 22 N 7.01 3.59 -0.19 7.08 6.06 -1.26 -4.17 118.95 137.07 1tum s ARG 22 Ca 0.68 -2.38 -0.17 0.00 -2.50 0.00 0.00 55.73 51.36 1tum s ARG 22 Cb -0.10 -4.47 0.03 0.00 0.06 0.00 0.00 34.95 30.47 1tum s ARG 22 CO 0.11 -1.33 0.29 0.54 -2.50 0.00 0.00 175.30 172.40 1tum n ARG 23 N 4.23 -0.88 -0.32 5.12 1.74 -1.24 -4.69 116.66 120.62 1tum n ARG 23 Ca 0.14 0.76 0.12 0.00 -0.77 0.00 0.00 57.85 58.10 1tum n ARG 23 Cb 0.47 -1.04 0.26 0.00 -1.02 0.00 0.00 32.46 31.13 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 1.70 1.09 -2.09 7.54 0.00 -1.95 -3.40 119.26 122.15 1tum h ALA 24 Ca -0.25 0.30 -0.45 0.00 0.00 0.00 0.00 54.91 54.51 1tum h ALA 24 Cb 0.80 0.52 0.15 0.00 0.00 0.00 0.00 17.79 19.26 1tum h ALA 24 CO 0.10 -0.52 0.40 0.00 0.00 0.00 0.00 179.25 179.23 1tum s ALA 25 N -6.02 2.41 -0.57 0.00 0.00 -1.26 -4.95 121.76 111.36 1tum s ALA 25 Ca -0.13 -1.13 -0.28 0.00 0.00 0.00 0.00 51.96 50.42 1tum s ALA 25 Cb 0.27 -2.76 0.02 0.00 0.00 0.00 0.00 23.12 20.65 1tum s ALA 25 CO 0.77 -2.22 1.35 -0.51 0.00 0.00 0.00 175.76 175.14 1tum s ASP 26 N -4.82 6.22 -0.15 0.00 1.01 -1.26 -4.99 116.67 112.68 1tum s ASP 26 Ca 0.71 0.22 -0.06 0.00 0.71 0.00 0.00 52.55 54.13 1tum s ASP 26 Cb -0.05 -2.55 -0.04 0.00 1.01 0.00 0.00 42.92 41.29 1tum s ASP 26 CO 0.52 -1.65 0.05 0.00 0.21 0.00 0.00 175.17 174.31 1tum s ALA 27 N 5.72 3.43 -2.06 5.23 0.00 -1.26 -4.96 121.76 127.86 1tum s ALA 27 Ca 0.49 -0.74 0.19 0.00 0.00 0.00 0.00 51.96 51.90 1tum s ALA 27 Cb -0.10 -1.81 1.02 0.00 0.00 0.00 0.00 23.12 22.24 1tum s ALA 27 CO 0.25 0.34 1.67 1.58 0.00 0.00 0.00 175.76 179.61 1tum n HIS 28 N 2.97 0.05 0.00 0.00 -0.00 -1.26 -4.72 115.22 112.26 1tum n HIS 28 Ca -0.18 -0.02 0.00 0.00 0.46 0.00 0.00 57.72 57.98 1tum n HIS 28 Cb 0.53 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 30.40 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 -0.53 0.00 0.00 1.57 2.81 -1.26 -5.08 117.12 114.62 1tum n MET 29 Ca 0.14 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 56.03 1tum n MET 29 Cb 0.13 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 32.64 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 1.92 3.04 0.00 -1.26 -4.97 120.51 116.24 1tum n ALA 30 Ca 0.00 0.00 0.02 0.00 0.00 0.00 0.00 53.44 53.46 1tum n ALA 30 Cb 0.00 0.00 0.12 0.00 0.00 0.00 0.00 19.45 19.57 1tum n ALA 30 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 1tum n ASN 31 N 0.00 0.00 -3.39 0.00 6.94 -1.25 -4.36 115.26 113.20 1tum n ASN 31 Ca 0.00 -1.80 -0.40 0.00 -0.02 0.00 0.00 54.58 52.37 1tum n ASN 31 Cb 0.00 0.00 -0.02 0.00 -2.36 0.00 0.00 39.78 37.40 1tum n ASN 31 CO 0.00 0.00 0.00 1.17 -1.03 0.00 0.00 177.26 177.40 1tum n LYS 32 N -0.57 3.72 -3.88 -3.83 0.00 -1.19 -3.96 118.16 108.46 1tum n LYS 32 Ca 0.03 -2.43 -0.30 0.00 0.00 0.00 0.00 58.31 55.61 1tum n LYS 32 Cb 0.01 -2.84 -0.14 0.00 0.00 0.00 0.00 35.03 32.07 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 0.10 3.79 0.00 3.14 1.43 -0.75 -3.73 118.68 122.66 1tum s LEU 33 Ca 0.65 -2.60 0.00 0.00 -1.03 0.00 0.00 54.13 51.15 1tum s LEU 33 Cb 0.17 -1.41 0.00 0.00 0.03 0.00 0.00 46.19 44.99 1tum s LEU 33 CO -0.07 -0.29 0.00 1.21 0.23 0.00 0.00 176.35 177.43 1tum n GLU 34 N 3.63 3.51 -3.74 1.70 2.13 -1.26 -3.78 120.64 122.83 1tum n GLU 34 Ca 0.05 0.00 -0.15 0.00 0.66 0.00 0.00 57.16 57.72 1tum n GLU 34 Cb 0.36 0.00 -0.15 0.00 0.27 0.00 0.00 31.44 31.92 1tum n GLU 34 CO 0.00 0.00 0.00 -0.59 -0.41 0.00 0.00 177.13 176.13 1tum s PHE 35 N 2.04 -0.11 -0.58 4.31 -0.12 -1.26 -4.71 117.98 117.55 1tum s PHE 35 Ca 0.00 0.41 -0.26 0.00 -0.05 0.00 0.00 56.93 57.03 1tum s PHE 35 Cb 0.00 -0.16 -0.09 0.00 -0.63 0.00 0.00 43.02 42.14 1tum s PHE 35 CO 0.00 -0.16 2.42 -1.25 -0.05 0.00 0.00 175.22 176.17 1tum s PRO 36 N 1.33 1.93 0.00 1.99 0.04 -1.26 -4.84 135.00 134.19 1tum s PRO 36 Ca -0.07 1.15 0.00 0.00 0.04 0.00 0.00 61.00 62.12 1tum s PRO 36 Cb -0.12 -4.65 0.00 0.00 0.04 0.00 0.00 34.50 29.78 1tum s PRO 36 CO -0.05 -3.64 0.00 0.41 0.04 0.00 0.00 177.00 173.76 1tum n GLY 37 N 6.24 -2.52 0.00 0.56 0.00 -1.26 -3.81 105.19 104.41 1tum n GLY 37 Ca 0.40 -0.60 0.00 0.00 0.00 0.00 0.00 46.02 45.81 1tum n GLY 37 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1tum n GLY 38 N 0.00 1.84 2.13 -0.02 0.00 -1.26 -3.44 105.19 104.44 1tum n GLY 38 Ca 0.00 -0.18 -0.02 0.00 0.00 0.00 0.00 46.02 45.83 1tum n GLY 38 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1tum n LYS 39 N 0.00 -2.26 -2.77 1.61 3.00 -1.26 -4.59 118.16 111.89 1tum n LYS 39 Ca 0.00 1.97 -0.41 0.00 -0.00 0.00 0.00 58.31 59.87 1tum n LYS 39 Cb 0.00 -3.31 -0.05 0.00 0.00 0.00 0.00 35.03 31.67 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 -0.60 4.45 0.00 3.15 -1.16 -0.81 -4.46 121.20 121.78 1tum s ILE 40 Ca -0.09 2.01 0.00 0.00 -0.51 0.00 0.00 60.65 62.06 1tum s ILE 40 Cb 0.01 -4.30 0.00 0.00 0.61 0.00 0.00 42.46 38.78 1tum s ILE 40 CO 0.43 0.36 0.00 -1.84 -2.81 0.00 0.00 174.94 171.08 1tum n GLU 41 N 2.53 0.00 -1.07 3.50 0.28 -1.26 -4.47 120.64 120.15 1tum n GLU 41 Ca 0.01 0.00 -0.35 0.00 -0.16 0.00 0.00 57.16 56.66 1tum n GLU 41 Cb 0.49 0.00 0.08 0.00 1.43 0.00 0.00 31.44 33.44 1tum n GLU 41 CO 0.00 0.00 0.00 -1.33 -0.16 0.00 0.00 177.13 175.64 1tum n MET 42 N -0.56 0.04 0.00 3.44 2.81 -1.26 -4.39 117.12 117.20 1tum n MET 42 Ca 0.00 0.05 0.00 0.00 -1.81 0.00 0.00 57.70 55.94 1tum n MET 42 Cb 0.00 -1.67 0.00 0.00 -0.71 0.00 0.00 33.22 30.84 1tum n MET 42 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1tum n GLY 43 N 1.91 2.63 0.49 3.03 0.00 -1.26 -3.95 105.19 108.04 1tum n GLY 43 Ca 0.07 0.22 -0.01 0.00 0.00 0.00 0.00 46.02 46.30 1tum n GLY 43 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1tum n GLU 44 N 14.00 0.00 -4.19 1.61 0.28 -1.26 -5.02 120.64 126.06 1tum n GLU 44 Ca 0.00 -0.11 -0.16 0.00 -0.16 0.00 0.00 57.16 56.73 1tum n GLU 44 Cb 0.00 0.06 -0.14 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 0.52 0.30 3.84 2.01 -1.26 -4.99 115.64 116.06 1tum s THR 45 Ca 0.00 -0.43 0.16 0.00 0.31 0.00 0.00 61.69 61.73 1tum s THR 45 Cb 0.00 -0.47 0.16 0.00 0.01 0.00 0.00 72.50 72.20 1tum s THR 45 CO 0.00 0.05 1.42 -0.65 -0.69 0.00 0.00 174.62 174.74 1tum h PRO 46 N 5.70 0.00 0.00 4.92 0.11 -1.97 -0.37 132.00 140.40 1tum h PRO 46 Ca -0.30 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.81 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 0.48 0.00 0.00 0.39 -0.21 0.00 0.00 178.00 178.66 1tum n GLU 47 N -2.32 0.00 -0.39 1.05 1.02 -1.26 -1.49 120.64 117.24 1tum n GLU 47 Ca -0.01 0.00 0.31 0.00 -0.02 0.00 0.00 57.16 57.44 1tum n GLU 47 Cb 0.43 -0.37 0.60 0.00 -0.02 0.00 0.00 31.44 32.08 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 0.75 3.49 4.20 -1.87 0.41 115.11 122.29 1tum h GLN 48 Ca 0.00 -0.01 -0.04 0.00 0.06 0.00 0.00 58.65 58.66 1tum h GLN 48 Cb 0.00 -0.05 0.01 0.00 0.30 0.00 0.00 27.48 27.74 1tum h GLN 48 CO 0.00 0.13 -0.36 0.00 -0.67 0.00 0.00 178.83 177.93 1tum h ALA 49 N 1.60 -1.06 -0.04 3.87 0.00 -1.19 0.22 119.26 122.66 1tum h ALA 49 Ca 0.72 -0.22 -0.02 0.00 0.00 0.00 0.00 54.91 55.39 1tum h ALA 49 Cb 2.12 0.39 -0.00 0.00 0.00 0.00 0.00 17.79 20.30 1tum h ALA 49 CO -0.35 -0.99 -0.05 -0.24 0.00 0.00 0.00 179.25 177.62 1tum h VAL 50 N -1.21 1.40 -0.83 0.00 3.04 -0.09 0.10 116.25 118.66 1tum h VAL 50 Ca -0.10 -1.26 0.08 0.00 -1.01 0.00 0.00 66.70 64.41 1tum h VAL 50 Cb 0.77 2.15 -0.06 0.00 -2.01 0.00 0.00 31.29 32.14 1tum h VAL 50 CO 0.17 0.34 0.54 1.62 -1.01 0.00 0.00 177.57 179.23 1tum h VAL 51 N -0.37 1.00 0.20 1.51 3.04 -0.36 0.79 116.25 122.06 1tum h VAL 51 Ca 0.01 -0.29 -0.32 0.00 -1.01 0.00 0.00 66.70 65.08 1tum h VAL 51 Cb 0.58 0.07 0.03 0.00 -2.01 0.00 0.00 31.29 29.97 1tum h VAL 51 CO 0.01 0.15 -1.39 0.03 -1.01 0.00 0.00 177.57 175.37 1tum h ARG 52 N 0.85 0.57 0.00 4.17 2.47 -0.93 -2.64 114.38 118.87 1tum h ARG 52 Ca 0.37 -0.88 0.00 0.00 -1.26 0.00 0.00 59.98 58.21 1tum h ARG 52 Cb 0.34 0.31 0.00 0.00 -1.65 0.00 0.00 29.97 28.97 1tum h ARG 52 CO -0.14 1.41 0.00 0.93 0.56 0.00 0.00 179.97 182.73 1tum h GLU 53 N 0.20 0.00 0.24 0.04 4.39 -0.03 -1.12 114.58 118.29 1tum h GLU 53 Ca -0.23 0.00 -0.33 0.00 0.34 0.00 0.00 59.36 59.14 1tum h GLU 53 Cb 2.07 0.00 0.03 0.00 -0.10 0.00 0.00 28.75 30.76 1tum h GLU 53 CO 0.26 0.00 -1.47 -0.07 -1.16 0.00 0.00 179.01 176.57 1tum h LEU 54 N 0.00 0.79 0.01 1.33 -0.00 0.90 -3.30 115.31 115.04 1tum h LEU 54 Ca 0.00 -0.86 -0.00 0.00 -0.00 0.00 0.00 57.88 57.02 1tum h LEU 54 Cb 0.23 -0.26 0.00 0.00 -0.00 0.00 0.00 40.66 40.64 1tum h LEU 54 CO 0.00 1.67 -0.01 1.56 -0.00 0.00 0.00 178.44 181.67 1tum h GLN 55 N 0.14 -0.01 -0.60 1.13 4.20 -1.02 -3.24 115.11 115.71 1tum h GLN 55 Ca -0.25 0.00 0.17 0.00 0.06 0.00 0.00 58.65 58.64 1tum h GLN 55 Cb 2.15 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 29.91 1tum h GLN 55 CO 0.26 0.71 0.90 1.05 -0.67 0.00 0.00 178.83 181.08 1tum h GLU 56 N -0.97 0.00 0.00 1.46 -0.00 -1.40 -3.19 114.58 110.47 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 0.73 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.48 1tum h GLU 56 CO 0.00 0.00 0.00 0.39 -0.00 0.00 0.00 179.01 179.40 1tum n GLU 57 N -3.20 0.00 0.00 1.06 -0.58 -1.22 -4.92 120.64 111.78 1tum n GLU 57 Ca 0.13 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.87 1tum n GLU 57 Cb 1.10 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 31.97 1tum n GLU 57 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 1tum n VAL 58 N 0.00 0.00 0.00 2.62 0.31 -1.21 -5.05 118.33 115.00 1tum n VAL 58 Ca 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 64.34 64.41 1tum n VAL 58 Cb 0.00 -0.25 0.00 0.00 -0.91 0.00 0.00 33.84 32.68 1tum n VAL 58 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1tum n GLY 59 N 2.42 0.02 0.00 2.92 0.00 -1.22 -5.00 105.19 104.33 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 0.13 -0.61 -5.35 -1.26 -5.06 119.36 107.20 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 0.00 7.28 -1.04 -1.26 -4.94 114.28 114.32 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 -3.00 0.00 -0.38 -2.82 -0.04 -1.26 -3.63 135.00 123.87 1tum n PRO 62 Ca 0.00 0.11 0.36 0.00 -0.04 0.00 0.00 63.50 63.93 1tum n PRO 62 Cb 0.00 -1.52 0.57 0.00 -0.04 0.00 0.00 33.50 32.51 1tum n PRO 62 CO 0.00 0.00 0.00 -0.56 -0.04 0.00 0.00 175.50 174.90 1tum h GLN 63 N 0.00 0.00 0.00 0.54 3.07 -1.78 -3.32 115.11 113.62 1tum h GLN 63 Ca 0.00 0.00 0.01 0.00 0.09 0.00 0.00 58.65 58.75 1tum h GLN 63 Cb 0.04 0.00 -0.00 0.00 0.08 0.00 0.00 27.48 27.60 1tum h GLN 63 CO 0.00 0.00 -0.01 0.72 0.09 0.00 0.00 178.83 179.63 1tum n HIS 64 N -3.48 -1.90 -3.64 0.06 8.25 -1.24 -2.89 115.22 110.39 1tum n HIS 64 Ca 0.30 0.03 -0.02 0.00 -0.26 0.00 0.00 57.72 57.77 1tum n HIS 64 Cb 1.69 0.21 -0.02 0.00 1.12 0.00 0.00 29.99 32.99 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 -0.03 -0.02 -0.08 4.41 -0.71 -1.26 -4.68 117.98 115.61 1tum s PHE 65 Ca 0.00 0.01 -0.25 0.00 -1.04 0.00 0.00 56.93 55.65 1tum s PHE 65 Cb 0.00 0.50 0.06 0.00 -1.21 0.00 0.00 43.02 42.37 1tum s PHE 65 CO 0.00 -0.03 0.58 0.45 -1.34 0.00 0.00 175.22 174.88 1tum s SER 66 N -1.91 -0.54 -0.01 1.98 0.15 0.20 -4.89 113.70 108.68 1tum s SER 66 Ca 0.11 0.68 -0.05 0.00 0.70 0.00 0.00 55.95 57.39 1tum s SER 66 Cb -0.01 0.64 -0.03 0.00 -1.71 0.00 0.00 66.02 64.91 1tum s SER 66 CO -0.03 -0.49 0.57 0.25 1.20 0.00 0.00 173.24 174.74 1tum h LEU 67 N 3.68 -0.15 0.00 3.45 7.12 -1.82 1.31 115.31 128.90 1tum h LEU 67 Ca -0.28 0.01 0.00 0.00 0.13 0.00 0.00 57.88 57.74 1tum h LEU 67 Cb 1.15 0.04 0.00 0.00 -0.53 0.00 0.00 40.66 41.32 1tum h LEU 67 CO 0.33 -0.04 0.00 0.33 -0.13 0.00 0.00 178.44 178.93 1tum n PHE 68 N -2.83 0.00 0.00 1.25 7.35 -1.26 -3.64 117.46 118.33 1tum n PHE 68 Ca -0.02 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.67 1tum n PHE 68 Cb 0.07 0.00 0.00 0.00 0.35 0.00 0.00 39.48 39.90 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 0.00 -0.55 -4.13 -0.58 -1.26 -5.12 120.64 109.00 1tum n GLU 69 Ca 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.74 1tum n GLU 69 Cb 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 30.87 1tum n GLU 69 CO 0.00 0.00 0.00 0.36 -0.48 0.00 0.00 177.13 177.01 1tum n LYS 70 N -0.49 3.00 -4.13 3.49 -0.00 -1.26 -4.26 118.16 114.50 1tum n LYS 70 Ca 0.00 0.00 -0.14 0.00 -0.00 0.00 0.00 58.31 58.17 1tum n LYS 70 Cb 0.00 0.00 -0.06 0.00 -0.00 0.00 0.00 35.03 34.97 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 1.07 -0.43 -5.58 0.05 -1.25 -4.66 118.68 107.88 1tum s LEU 71 Ca 0.00 -1.44 0.05 0.00 0.05 0.00 0.00 54.13 52.79 1tum s LEU 71 Cb 0.00 1.14 0.17 0.00 -2.05 0.00 0.00 46.19 45.45 1tum s LEU 71 CO 0.00 -1.15 0.46 -0.70 -0.55 0.00 0.00 176.35 174.42 1tum s GLU 72 N -3.47 0.87 -0.13 1.48 2.12 -1.26 -2.72 118.70 115.58 1tum s GLU 72 Ca 0.33 -1.42 -0.24 0.00 0.36 0.00 0.00 54.97 54.00 1tum s GLU 72 Cb 0.01 -0.80 -0.03 0.00 0.26 0.00 0.00 34.13 33.57 1tum s GLU 72 CO 0.18 -1.31 0.73 -0.47 -0.54 0.00 0.00 175.26 173.86 1tum s TYR 73 N 0.72 3.48 0.37 5.30 6.14 -1.08 -4.95 117.35 127.33 1tum s TYR 73 Ca 0.27 1.18 0.00 0.00 0.64 0.00 0.00 57.07 59.16 1tum s TYR 73 Cb -0.03 -2.88 -0.03 0.00 0.42 0.00 0.00 41.96 39.44 1tum s TYR 73 CO -0.10 -0.09 0.59 -2.00 0.64 0.00 0.00 175.55 174.59 1tum s GLU 74 N 1.54 3.43 0.32 4.97 2.12 -1.26 -2.86 118.70 126.95 1tum s GLU 74 Ca 0.36 -0.31 0.04 0.00 0.36 0.00 0.00 54.97 55.41 1tum s GLU 74 Cb -0.17 -2.62 -0.06 0.00 0.26 0.00 0.00 34.13 31.54 1tum s GLU 74 CO 0.14 0.06 0.06 -0.06 -0.54 0.00 0.00 175.26 174.92 1tum s PHE 75 N -2.39 1.92 0.62 5.30 0.40 -0.46 -4.93 117.98 118.45 1tum s PHE 75 Ca 0.42 -0.98 0.25 0.00 -0.60 0.00 0.00 56.93 56.02 1tum s PHE 75 Cb -0.10 -1.25 1.23 0.00 0.51 0.00 0.00 43.02 43.42 1tum s PHE 75 CO 0.37 -0.03 1.68 -1.35 0.70 0.00 0.00 175.22 176.59 1tum h PRO 76 N 2.14 0.00 0.00 0.24 0.11 -2.05 -3.04 132.00 129.40 1tum h PRO 76 Ca -0.40 0.00 -0.10 0.00 0.11 0.00 0.00 66.00 65.61 1tum h PRO 76 Cb 1.24 0.00 -0.08 0.00 0.11 0.00 0.00 31.00 32.27 1tum h PRO 76 CO 0.69 0.00 -0.11 -3.47 -0.21 0.00 0.00 178.00 174.90 1tum n ASP 77 N -3.22 -0.90 -3.29 -2.05 2.03 -1.26 -5.00 116.55 102.85 1tum n ASP 77 Ca 0.07 -1.70 -0.09 0.00 0.52 0.00 0.00 54.79 53.59 1tum n ASP 77 Cb 0.78 0.50 -0.05 0.00 -0.72 0.00 0.00 41.12 41.63 1tum n ASP 77 CO 0.00 0.00 0.00 -0.60 -1.92 0.00 0.00 177.20 174.68 1tum s ARG 78 N 0.07 0.73 -0.73 -0.67 3.52 -1.15 -4.58 118.95 116.14 1tum s ARG 78 Ca 0.06 -0.61 -0.27 0.00 -0.13 0.00 0.00 55.73 54.78 1tum s ARG 78 Cb 0.22 -0.36 0.03 0.00 -1.56 0.00 0.00 34.95 33.28 1tum s ARG 78 CO -0.06 -1.20 1.26 -1.58 -0.81 0.00 0.00 175.30 172.92 1tum s HIS 79 N 1.60 2.31 0.03 5.12 5.65 -1.20 -1.35 115.29 127.44 1tum s HIS 79 Ca 0.17 -0.05 0.07 0.00 0.25 0.00 0.00 55.06 55.49 1tum s HIS 79 Cb -0.10 -4.61 -0.03 0.00 -1.18 0.00 0.00 32.58 26.65 1tum s HIS 79 CO -0.04 -2.04 -0.17 0.42 -0.65 0.00 0.00 174.74 172.25 1tum s ILE 80 N 5.64 2.82 0.36 0.89 -1.09 -1.13 -1.88 121.20 126.81 1tum s ILE 80 Ca 0.35 -1.12 0.09 0.00 -2.23 0.00 0.00 60.65 57.74 1tum s ILE 80 Cb -0.08 -2.18 -0.07 0.00 -1.58 0.00 0.00 42.46 38.55 1tum s ILE 80 CO 0.15 0.37 -0.05 -0.89 -1.23 0.00 0.00 174.94 173.30 1tum s THR 81 N -0.90 2.24 -0.46 2.92 2.01 -0.61 -2.63 115.64 118.21 1tum s THR 81 Ca 0.14 -2.11 0.06 0.00 0.31 0.00 0.00 61.69 60.09 1tum s THR 81 Cb -0.11 -2.76 0.21 0.00 0.01 0.00 0.00 72.50 69.85 1tum s THR 81 CO 0.05 -0.15 0.63 -0.11 -0.69 0.00 0.00 174.62 174.35 1tum n LEU 82 N -0.87 -2.01 -4.64 4.42 7.94 -1.10 -1.60 117.00 119.14 1tum n LEU 82 Ca -0.05 -3.66 -0.50 0.00 -1.11 0.00 0.00 56.01 50.70 1tum n LEU 82 Cb 0.64 0.70 -0.05 0.00 0.53 0.00 0.00 43.42 45.24 1tum n LEU 82 CO 0.45 1.95 1.10 0.79 -1.11 0.00 0.00 177.39 180.57 1tum n TRP 83 N 2.39 1.94 -3.31 1.96 7.02 -0.20 -3.92 117.44 123.32 1tum n TRP 83 Ca 0.20 0.42 -0.41 0.00 -1.02 0.00 0.00 57.50 56.69 1tum n TRP 83 Cb 0.55 -2.46 -0.02 0.00 -2.42 0.00 0.00 31.31 26.97 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 3.47 4.04 -2.48 -5.99 3.01 -1.26 -2.18 117.46 116.07 1tum n PHE 84 Ca 0.19 -3.58 -0.39 0.00 1.01 0.00 0.00 57.45 54.68 1tum n PHE 84 Cb 0.23 -1.37 -0.03 0.00 -0.01 0.00 0.00 39.48 38.30 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 -1.86 2.38 0.12 1.38 0.52 -1.25 -4.28 118.94 115.95 1tum s TRP 85 Ca 0.31 -0.49 -0.31 0.00 0.02 0.00 0.00 56.10 55.63 1tum s TRP 85 Cb -0.03 -4.59 -0.07 0.00 -1.15 0.00 0.00 33.47 27.63 1tum s TRP 85 CO -0.03 -1.94 1.27 -0.51 0.02 0.00 0.00 176.95 175.75 1tum s LEU 86 N 5.86 4.39 0.00 2.99 2.01 0.45 -3.54 118.68 130.84 1tum s LEU 86 Ca 0.48 2.20 0.01 0.00 0.01 0.00 0.00 54.13 56.84 1tum s LEU 86 Cb -0.02 -3.59 0.01 0.00 0.01 0.00 0.00 46.19 42.60 1tum s LEU 86 CO -0.04 -0.51 0.08 1.33 1.01 0.00 0.00 176.35 178.22 1tum n VAL 87 N 3.43 0.00 -1.90 -1.59 0.24 -0.48 0.58 118.33 118.60 1tum n VAL 87 Ca 0.08 -2.04 0.00 0.00 -2.04 0.00 0.00 64.34 60.34 1tum n VAL 87 Cb 0.44 0.30 0.00 0.00 -1.47 0.00 0.00 33.84 33.11 1tum n VAL 87 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 1tum n GLU 88 N -1.22 0.00 -2.94 7.34 1.02 -1.14 -2.22 120.64 121.49 1tum n GLU 88 Ca -0.15 -0.01 -0.15 0.00 -0.02 0.00 0.00 57.16 56.84 1tum n GLU 88 Cb 0.56 -0.05 0.00 0.00 -0.02 0.00 0.00 31.44 31.93 1tum n GLU 88 CO 0.00 0.00 0.00 2.89 1.18 0.00 0.00 177.13 181.20 1tum n ARG 89 N 0.00 0.78 -1.93 3.49 -4.01 -1.20 -4.39 116.66 109.40 1tum n ARG 89 Ca 0.00 -2.39 -0.29 0.00 -1.04 0.00 0.00 57.85 54.13 1tum n ARG 89 Cb 0.31 -1.35 0.07 0.00 -3.04 0.00 0.00 32.46 28.45 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 -0.21 3.09 0.09 2.89 -2.14 -1.25 -2.57 118.94 118.84 1tum s TRP 90 Ca 0.33 0.83 -0.13 0.00 2.66 0.00 0.00 56.10 59.79 1tum s TRP 90 Cb 0.22 -3.31 -0.06 0.00 -3.10 0.00 0.00 33.47 27.22 1tum s TRP 90 CO -0.17 -1.52 0.46 -1.83 -2.66 0.00 0.00 176.95 171.24 1tum s GLU 91 N -5.46 3.88 0.01 3.25 -1.05 -1.26 -4.71 118.70 113.36 1tum s GLU 91 Ca 0.60 0.35 0.00 0.00 -0.15 0.00 0.00 54.97 55.77 1tum s GLU 91 Cb -0.11 -3.01 0.00 0.00 -0.44 0.00 0.00 34.13 30.57 1tum s GLU 91 CO 0.50 0.55 0.00 0.41 0.95 0.00 0.00 175.26 177.67 1tum n GLY 92 N 1.02 0.51 3.81 -3.83 0.00 -1.26 -4.31 105.19 101.13 1tum n GLY 92 Ca -0.08 0.09 -0.22 0.00 0.00 0.00 0.00 46.02 45.81 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 2.77 0.00 1.61 -1.05 -1.26 -5.13 118.70 115.64 1tum s GLU 93 Ca 0.00 -1.19 0.00 0.00 -0.15 0.00 0.00 54.97 53.63 1tum s GLU 93 Cb 0.00 -2.47 0.00 0.00 -0.44 0.00 0.00 34.13 31.22 1tum s GLU 93 CO 0.00 0.30 0.00 -0.35 0.95 0.00 0.00 175.26 176.16 1tum n PRO 94 N -1.20 1.86 0.00 -4.83 -0.04 -1.26 -4.75 135.00 124.78 1tum n PRO 94 Ca -0.06 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.40 1tum n PRO 94 Cb 0.59 0.00 0.00 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 -0.11 0.00 0.00 0.54 4.27 -1.26 -4.57 117.44 116.31 1tum n TRP 95 Ca 0.00 0.00 0.00 0.00 -3.89 0.00 0.00 57.50 53.61 1tum n TRP 95 Cb 0.00 0.00 0.00 0.00 -1.36 0.00 0.00 31.31 29.95 1tum n TRP 95 CO 0.00 0.00 0.00 0.41 -2.29 0.00 0.00 177.69 175.81 1tum n GLY 96 N 0.00 0.00 3.48 -1.67 0.00 -1.26 -4.48 105.19 101.26 1tum n GLY 96 Ca 0.00 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.58 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 -0.94 0.70 -2.66 1.61 0.00 -1.26 -4.23 118.16 111.38 1tum n LYS 97 Ca 0.00 0.10 -0.42 0.00 -0.00 0.00 0.00 58.31 58.00 1tum n LYS 97 Cb 0.03 -2.43 -0.03 0.00 -0.00 0.00 0.00 35.03 32.60 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 7.66 3.41 -0.75 -1.58 2.56 -1.26 -3.90 118.70 124.84 1tum s GLU 98 Ca 1.15 -0.94 0.00 0.00 0.00 0.00 0.00 54.97 55.18 1tum s GLU 98 Cb -0.80 -4.79 0.00 0.00 2.00 0.00 0.00 34.13 30.54 1tum s GLU 98 CO 0.43 -2.06 0.00 0.41 -0.56 0.00 0.00 175.26 173.48 1tum n GLY 99 N 6.00 0.69 3.63 -1.50 0.00 -1.26 -4.51 105.19 108.25 1tum n GLY 99 Ca 0.18 -0.02 -0.24 0.00 0.00 0.00 0.00 46.02 45.94 1tum n GLY 99 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1tum s GLN 100 N -2.54 2.14 0.18 1.61 -2.07 -1.25 -5.03 119.66 112.71 1tum s GLN 100 Ca 0.00 -1.62 -0.13 0.00 -1.82 0.00 0.00 55.36 51.79 1tum s GLN 100 Cb 0.00 -2.02 0.08 0.00 -1.09 0.00 0.00 33.01 29.99 1tum s GLN 100 CO 0.00 0.23 1.84 -1.35 -1.32 0.00 0.00 175.29 174.69 1tum h PRO 101 N 1.85 0.78 -4.50 9.60 0.11 -1.91 -3.44 132.00 134.48 1tum h PRO 101 Ca -0.43 -0.06 0.00 0.00 0.11 0.00 0.00 66.00 65.62 1tum h PRO 101 Cb 1.25 -0.17 0.00 0.00 0.11 0.00 0.00 31.00 32.19 1tum h PRO 101 CO 0.63 0.53 -0.81 0.41 -0.21 0.00 0.00 178.00 178.55 1tum n GLY 102 N -1.21 -4.72 3.10 -0.55 0.00 -1.26 -4.93 105.19 95.62 1tum n GLY 102 Ca 0.04 0.01 -0.12 0.00 0.00 0.00 0.00 46.02 45.95 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 -0.48 0.25 -0.07 1.61 -1.05 -0.11 -4.83 118.70 114.03 1tum s GLU 103 Ca 0.00 0.52 -0.38 0.00 -0.15 0.00 0.00 54.97 54.96 1tum s GLU 103 Cb 0.00 -0.05 -0.16 0.00 -0.44 0.00 0.00 34.13 33.48 1tum s GLU 103 CO 0.00 -0.13 1.49 0.91 0.95 0.00 0.00 175.26 178.48 1tum n TRP 104 N 3.94 1.70 -3.97 4.83 8.01 -1.23 -2.85 117.44 127.87 1tum n TRP 104 Ca -0.22 0.61 -0.31 0.00 -1.31 0.00 0.00 57.50 56.27 1tum n TRP 104 Cb 0.54 -2.37 -0.15 0.00 -2.01 0.00 0.00 31.31 27.32 1tum n TRP 104 CO 0.00 0.00 0.00 1.41 -1.01 0.00 0.00 177.69 178.09 1tum s MET 105 N 1.70 1.61 -1.17 -0.99 1.75 0.14 -4.82 119.30 117.52 1tum s MET 105 Ca 0.90 -1.37 -0.22 0.00 -1.25 0.00 0.00 55.69 53.75 1tum s MET 105 Cb -1.01 -2.78 -0.06 0.00 2.84 0.00 0.00 34.83 33.81 1tum s MET 105 CO 0.55 -0.75 1.90 -1.54 -0.65 0.00 0.00 175.02 174.53 1tum s SER 106 N 1.20 5.30 0.00 1.11 1.04 -1.26 -2.56 113.70 118.53 1tum s SER 106 Ca 0.01 -1.67 0.00 0.00 0.48 0.00 0.00 55.95 54.77 1tum s SER 106 Cb -0.19 -2.58 0.00 0.00 0.10 0.00 0.00 66.02 63.35 1tum s SER 106 CO -0.09 -2.77 0.00 -0.11 0.98 0.00 0.00 173.24 171.25 1tum n LEU 107 N 13.47 2.84 0.00 2.42 0.00 -1.15 -4.97 117.00 129.61 1tum n LEU 107 Ca 0.45 0.00 0.00 0.00 0.00 0.00 0.00 56.01 56.46 1tum n LEU 107 Cb 0.47 0.00 0.00 0.00 0.00 0.00 0.00 43.42 43.89 1tum n LEU 107 CO 0.68 0.00 0.00 0.52 0.00 0.00 0.00 177.39 178.59 1tum n VAL 108 N -0.55 0.00 -3.49 1.96 0.31 -1.26 -4.95 118.33 110.35 1tum n VAL 108 Ca 0.00 0.00 -0.35 0.00 -0.01 0.00 0.00 64.34 63.98 1tum n VAL 108 Cb 0.00 0.00 0.03 0.00 -0.91 0.00 0.00 33.84 32.96 1tum n VAL 108 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1tum n GLY 109 N 0.40 -0.12 2.93 2.92 0.00 -1.26 -4.76 105.19 105.30 1tum n GLY 109 Ca 0.00 1.11 -0.36 0.00 0.00 0.00 0.00 46.02 46.77 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 -0.48 -4.83 0.00 0.99 4.32 -1.19 -4.77 117.00 111.03 1tum n LEU 110 Ca -0.10 0.11 0.00 0.00 -0.02 0.00 0.00 56.01 56.00 1tum n LEU 110 Cb 0.67 -0.65 0.00 0.00 -1.62 0.00 0.00 43.42 41.82 1tum n LEU 110 CO 0.56 -4.65 0.00 -3.20 -1.22 0.00 0.00 177.39 168.89 1tum n ASN 111 N 3.42 0.00 0.00 -1.43 2.85 -1.24 -3.89 115.26 114.98 1tum n ASN 111 Ca -0.02 -0.18 0.00 0.00 -0.11 0.00 0.00 54.58 54.27 1tum n ASN 111 Cb 0.62 0.01 0.00 0.00 1.24 0.00 0.00 39.78 41.65 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 -0.01 0.00 0.08 5.20 0.00 -1.26 -4.59 120.51 119.93 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 0.04 0.00 0.69 0.00 0.00 0.00 0.00 19.45 20.18 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 0.56 0.00 1.82 -1.95 0.20 116.42 117.05 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 -1.37 0.47 -1.61 0.00 0.00 179.24 176.73 1tum n ASP 114 N -4.38 0.51 -4.89 2.28 9.92 -1.26 -4.35 116.55 114.38 1tum n ASP 114 Ca 0.06 0.13 -0.33 0.00 -0.53 0.00 0.00 54.79 54.13 1tum n ASP 114 Cb 0.46 1.06 -0.05 0.00 -0.64 0.00 0.00 41.12 41.95 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 -3.40 3.52 0.38 1.24 0.40 0.71 -1.81 117.98 119.02 1tum s PHE 115 Ca -0.03 0.59 -0.26 0.00 -0.60 0.00 0.00 56.93 56.63 1tum s PHE 115 Cb 0.12 -2.02 -0.09 0.00 0.51 0.00 0.00 43.02 41.54 1tum s PHE 115 CO 0.84 0.49 1.25 -1.25 0.70 0.00 0.00 175.22 177.24 1tum s PRO 116 N -2.34 4.10 0.49 0.24 0.05 -1.25 -4.83 135.00 131.47 1tum s PRO 116 Ca 0.37 2.04 0.20 0.00 0.05 0.00 0.00 61.00 63.66 1tum s PRO 116 Cb -0.13 -2.81 1.27 0.00 0.05 0.00 0.00 34.50 32.88 1tum s PRO 116 CO 0.22 -0.34 2.07 -1.00 0.05 0.00 0.00 177.00 177.99 1tum h PRO 117 N 2.85 0.00 -0.94 0.56 0.14 -1.95 -3.02 132.00 129.64 1tum h PRO 117 Ca -0.49 0.00 0.22 0.00 0.14 0.00 0.00 66.00 65.87 1tum h PRO 117 Cb 1.24 0.00 -0.18 0.00 0.14 0.00 0.00 31.00 32.20 1tum h PRO 117 CO 0.63 0.12 -0.12 0.00 0.14 0.00 0.00 178.00 178.77 1tum h ALA 118 N 1.88 0.83 -0.92 -0.56 0.00 -2.01 0.60 119.26 119.07 1tum h ALA 118 Ca -0.00 0.35 -0.73 0.00 0.00 0.00 0.00 54.91 54.53 1tum h ALA 118 Cb 0.25 0.64 -0.22 0.00 0.00 0.00 0.00 17.79 18.46 1tum h ALA 118 CO 0.02 -0.45 1.19 0.09 0.00 0.00 0.00 179.25 180.10 1tum n ASN 119 N -5.53 7.38 -0.23 0.00 5.03 -1.14 -4.70 115.26 116.07 1tum n ASN 119 Ca 0.17 -3.54 -0.07 0.00 0.87 0.00 0.00 54.58 52.02 1tum n ASN 119 Cb 0.57 -1.19 0.04 0.00 -1.02 0.00 0.00 39.78 38.18 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 3.70 0.94 -0.44 3.52 4.39 0.03 -0.52 114.58 126.20 1tum h GLU 120 Ca 0.55 -0.15 0.07 0.00 0.34 0.00 0.00 59.36 60.18 1tum h GLU 120 Cb 0.30 -0.16 -0.06 0.00 -0.10 0.00 0.00 28.75 28.73 1tum h GLU 120 CO 1.26 0.77 0.07 -1.35 -1.16 0.00 0.00 179.01 178.59 1tum h PRO 121 N 0.89 0.19 0.12 2.33 0.11 -1.84 0.32 132.00 134.12 1tum h PRO 121 Ca 0.22 -0.01 -0.35 0.00 0.11 0.00 0.00 66.00 65.97 1tum h PRO 121 Cb 0.16 -0.04 -0.02 0.00 0.11 0.00 0.00 31.00 31.21 1tum h PRO 121 CO -0.02 0.13 -1.85 0.28 -0.21 0.00 0.00 178.00 176.32 1tum h VAL 122 N 0.20 0.78 0.00 3.15 2.07 -1.82 -3.28 116.25 117.34 1tum h VAL 122 Ca 0.22 -2.48 -0.00 0.00 0.82 0.00 0.00 66.70 65.26 1tum h VAL 122 Cb 0.29 2.57 -0.00 0.00 -1.52 0.00 0.00 31.29 32.63 1tum h VAL 122 CO -0.30 0.83 -0.02 0.40 0.02 0.00 0.00 177.57 178.50 1tum h ILE 123 N 0.07 0.11 -0.08 4.57 5.03 -1.01 0.87 117.51 127.07 1tum h ILE 123 Ca -0.37 -0.19 -0.04 0.00 -0.12 0.00 0.00 64.86 64.14 1tum h ILE 123 Cb 2.04 1.17 -0.01 0.00 -3.03 0.00 0.00 36.82 36.99 1tum h ILE 123 CO 0.11 0.02 -0.13 0.00 -0.68 0.00 0.00 178.15 177.47 1tum h ALA 124 N 1.98 1.63 0.25 1.87 0.00 -0.41 -2.03 119.26 122.55 1tum h ALA 124 Ca -0.00 -0.17 -0.33 0.00 0.00 0.00 0.00 54.91 54.41 1tum h ALA 124 Cb 0.17 -0.06 0.04 0.00 0.00 0.00 0.00 17.79 17.94 1tum h ALA 124 CO 0.00 0.28 -1.46 0.87 0.00 0.00 0.00 179.25 178.94 1tum h LYS 125 N 0.12 0.52 0.00 0.00 1.79 -0.97 -3.18 116.57 114.86 1tum h LYS 125 Ca 0.03 -0.89 -0.01 0.00 -2.18 0.00 0.00 60.65 57.60 1tum h LYS 125 Cb 0.32 0.33 -0.00 0.00 -1.58 0.00 0.00 32.23 31.30 1tum h LYS 125 CO 0.02 1.43 -0.03 -0.07 -1.08 0.00 0.00 179.45 179.72 1tum h LEU 126 N 0.11 0.00 -1.36 2.94 4.07 -1.25 0.31 115.31 120.14 1tum h LEU 126 Ca -0.26 0.00 0.05 0.00 0.08 0.00 0.00 57.88 57.75 1tum h LEU 126 Cb 2.14 0.00 -0.04 0.00 1.08 0.00 0.00 40.66 43.83 1tum h LEU 126 CO 0.26 0.03 0.48 0.11 -1.08 0.00 0.00 178.44 178.24 1tum h LYS 127 N 0.00 0.78 0.00 1.13 1.57 -1.35 0.27 116.57 118.97 1tum h LYS 127 Ca -0.00 -0.05 -0.01 0.00 -1.87 0.00 0.00 60.65 58.72 1tum h LYS 127 Cb 0.28 -0.18 -0.00 0.00 0.08 0.00 0.00 32.23 32.41 1tum h LYS 127 CO 0.00 0.52 -0.37 0.00 -0.57 0.00 0.00 179.45 179.03 1tum h ARG 128 N 0.81 0.00 0.00 3.15 3.08 -1.07 -3.40 114.38 116.94 1tum h ARG 128 Ca 0.30 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.35 1tum h ARG 128 Cb 0.17 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.22 1tum h ARG 128 CO -0.09 0.04 0.00 -0.11 -1.07 0.00 0.00 179.97 178.74