#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1tum s LYS 2 N 0.00 2.34 -0.06 2.12 0.00 -1.26 -5.08 119.74 117.80 1tum s LYS 2 Ca 0.00 -1.60 -0.30 0.00 0.00 0.00 0.00 55.97 54.07 1tum s LYS 2 Cb 0.00 -2.14 0.08 0.00 0.00 0.00 0.00 37.83 35.77 1tum s LYS 2 CO 0.00 0.07 0.75 0.21 0.00 0.00 0.00 175.35 176.38 1tum s LYS 3 N -3.86 0.97 -0.10 1.78 2.20 -1.26 -3.08 119.74 116.39 1tum s LYS 3 Ca 0.38 0.17 -0.27 0.00 -0.36 0.00 0.00 55.97 55.89 1tum s LYS 3 Cb -0.02 0.46 0.06 0.00 -1.51 0.00 0.00 37.83 36.82 1tum s LYS 3 CO 0.23 -0.32 0.64 -0.48 -0.36 0.00 0.00 175.35 175.06 1tum s LEU 4 N -1.31 -0.49 0.42 5.43 -0.00 -0.85 -5.01 118.68 116.86 1tum s LEU 4 Ca -0.08 0.83 0.07 0.00 -0.00 0.00 0.00 54.13 54.95 1tum s LEU 4 Cb -0.00 2.36 -0.04 0.00 -0.00 0.00 0.00 46.19 48.51 1tum s LEU 4 CO 0.06 -0.50 0.24 -1.10 -0.00 0.00 0.00 176.35 175.06 1tum s GLN 5 N -0.80 2.32 -0.21 1.48 1.11 -1.26 -1.06 119.66 121.24 1tum s GLN 5 Ca -0.08 -1.75 -0.03 0.00 0.01 0.00 0.00 55.36 53.50 1tum s GLN 5 Cb -0.02 -2.10 0.07 0.00 -1.01 0.00 0.00 33.01 29.95 1tum s GLN 5 CO 0.07 -0.15 0.05 0.42 0.01 0.00 0.00 175.29 175.70 1tum s ILE 6 N -2.56 0.48 -1.37 1.08 1.01 0.17 -2.98 121.20 117.02 1tum s ILE 6 Ca 0.43 -0.64 -0.14 0.00 0.00 0.00 0.00 60.65 60.30 1tum s ILE 6 Cb 0.02 -1.07 0.08 0.00 0.01 0.00 0.00 42.46 41.50 1tum s ILE 6 CO 0.24 -0.31 2.00 0.00 0.00 0.00 0.00 174.94 176.87 1tum n ALA 7 N 5.06 5.00 -1.08 9.38 0.00 -1.26 -0.07 120.51 137.54 1tum n ALA 7 Ca -0.08 -4.00 0.00 0.00 0.00 0.00 0.00 53.44 49.36 1tum n ALA 7 Cb 0.46 -3.39 0.00 0.00 0.00 0.00 0.00 19.45 16.52 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 4.92 0.00 -1.40 0.00 3.14 -0.92 -3.61 118.33 120.45 1tum n VAL 8 Ca 0.48 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 61.86 1tum n VAL 8 Cb 0.40 -0.15 0.00 0.00 -1.06 0.00 0.00 33.84 33.03 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 2.72 -0.54 3.44 7.55 0.00 -1.03 -4.49 105.19 112.83 1tum n GLY 9 Ca 0.00 -0.16 -0.38 0.00 0.00 0.00 0.00 46.02 45.48 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 -0.54 1.95 -3.69 -0.61 5.41 -1.24 -4.38 119.36 116.26 1tum n ILE 10 Ca 0.00 -0.49 -0.28 0.00 1.00 0.00 0.00 62.75 62.98 1tum n ILE 10 Cb 0.08 -0.61 -0.10 0.00 -0.71 0.00 0.00 39.64 38.30 1tum n ILE 10 CO 0.00 0.00 0.00 2.30 0.00 0.00 0.00 176.55 178.85 1tum n ILE 11 N -1.75 1.89 -2.43 1.39 -5.35 -1.26 -1.37 119.36 110.47 1tum n ILE 11 Ca 0.11 -4.99 -0.32 0.00 -0.27 0.00 0.00 62.75 57.27 1tum n ILE 11 Cb 0.48 -2.14 -0.04 0.00 -1.74 0.00 0.00 39.64 36.20 1tum n ILE 11 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1tum s ARG 12 N -1.87 3.95 0.00 6.28 1.70 -1.24 -2.77 118.95 125.00 1tum s ARG 12 Ca 0.31 0.99 0.00 0.00 -0.47 0.00 0.00 55.73 56.56 1tum s ARG 12 Cb 0.04 -2.14 0.00 0.00 -0.57 0.00 0.00 34.95 32.28 1tum s ARG 12 CO -0.11 -0.27 0.00 0.27 -1.08 0.00 0.00 175.30 174.11 1tum n ASN 13 N -1.49 0.00 -0.05 -2.89 6.94 -0.80 -3.89 115.26 113.08 1tum n ASN 13 Ca 0.07 0.00 -0.12 0.00 -0.02 0.00 0.00 54.58 54.51 1tum n ASN 13 Cb 0.54 0.00 -0.14 0.00 -2.36 0.00 0.00 39.78 37.82 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 -0.05 0.67 0.00 -3.83 2.13 -1.26 -4.81 120.64 113.48 1tum n GLU 14 Ca 0.00 0.20 0.00 0.00 0.66 0.00 0.00 57.16 58.02 1tum n GLU 14 Cb 0.00 -1.69 0.00 0.00 0.27 0.00 0.00 31.44 30.02 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 -3.06 0.00 -2.25 4.31 5.15 -1.26 -4.88 115.26 113.28 1tum n ASN 15 Ca -0.25 0.00 -0.03 0.00 -0.60 0.00 0.00 54.58 53.70 1tum n ASN 15 Cb 1.07 0.34 0.08 0.00 -0.53 0.00 0.00 39.78 40.75 1tum n ASN 15 CO 0.00 0.00 0.00 0.59 1.40 0.00 0.00 177.26 179.25 1tum n ASN 16 N -2.19 -1.25 -4.51 1.20 4.13 -1.26 -4.77 115.26 106.61 1tum n ASN 16 Ca 0.00 -2.05 -0.43 0.00 1.68 0.00 0.00 54.58 53.78 1tum n ASN 16 Cb 0.00 0.56 -0.01 0.00 -1.54 0.00 0.00 39.78 38.78 1tum n ASN 16 CO 0.00 0.00 0.00 -1.61 0.28 0.00 0.00 177.26 175.93 1tum s GLU 17 N 0.10 3.84 0.52 3.52 2.02 -1.23 -4.07 118.70 123.40 1tum s GLU 17 Ca 0.07 -1.93 -0.17 0.00 0.02 0.00 0.00 54.97 52.95 1tum s GLU 17 Cb 0.33 -5.21 -0.08 0.00 0.10 0.00 0.00 34.13 29.27 1tum s GLU 17 CO -0.10 -1.99 0.99 0.96 0.02 0.00 0.00 175.26 175.15 1tum s ILE 18 N 3.24 4.38 -0.11 -1.63 -0.00 -1.09 -1.91 121.20 124.08 1tum s ILE 18 Ca 0.44 1.19 -0.02 0.00 -0.00 0.00 0.00 60.65 62.26 1tum s ILE 18 Cb -0.01 -3.65 0.00 0.00 -0.00 0.00 0.00 42.46 38.81 1tum s ILE 18 CO -0.02 -0.61 2.39 0.33 -0.00 0.00 0.00 174.94 177.03 1tum n PHE 19 N -1.52 0.50 -2.85 1.37 7.35 -1.12 0.12 117.46 121.31 1tum n PHE 19 Ca 0.07 -1.41 -0.34 0.00 -0.76 0.00 0.00 57.45 55.02 1tum n PHE 19 Cb 0.54 -0.90 -0.07 0.00 0.35 0.00 0.00 39.48 39.40 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 -0.54 4.39 -0.82 -2.13 1.10 -0.17 -1.24 121.20 121.79 1tum s ILE 20 Ca 0.25 1.50 -0.25 0.00 -0.51 0.00 0.00 60.65 61.64 1tum s ILE 20 Cb 0.15 -3.68 -0.16 0.00 0.15 0.00 0.00 42.46 38.92 1tum s ILE 20 CO -0.02 -0.21 2.38 1.07 -2.11 0.00 0.00 174.94 176.05 1tum n THR 21 N -0.36 0.00 -3.22 4.00 5.66 -1.25 -1.03 114.28 118.08 1tum n THR 21 Ca 0.05 -0.47 -0.46 0.00 -3.05 0.00 0.00 64.05 60.12 1tum n THR 21 Cb 0.53 -1.84 -0.03 0.00 -1.55 0.00 0.00 70.33 67.44 1tum n THR 21 CO 0.00 0.00 0.00 -0.60 -3.05 0.00 0.00 175.07 171.42 1tum s ARG 22 N 8.76 3.50 0.00 1.09 6.06 -1.25 -4.37 118.95 132.73 1tum s ARG 22 Ca 0.95 -2.14 0.00 0.00 -2.50 0.00 0.00 55.73 52.04 1tum s ARG 22 Cb -0.18 -4.51 0.00 0.00 0.06 0.00 0.00 34.95 30.33 1tum s ARG 22 CO 0.12 -1.42 0.00 2.89 -2.50 0.00 0.00 175.30 174.39 1tum n ARG 23 N 4.86 0.00 -0.34 5.12 1.85 -1.26 -4.70 116.66 122.20 1tum n ARG 23 Ca 0.11 0.00 -0.05 0.00 -1.00 0.00 0.00 57.85 56.91 1tum n ARG 23 Cb 0.46 0.00 -0.01 0.00 -1.05 0.00 0.00 32.46 31.86 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 0.04 -0.13 -3.57 2.89 0.00 -1.89 -3.41 119.26 113.19 1tum h ALA 24 Ca 0.00 0.19 -0.38 0.00 0.00 0.00 0.00 54.91 54.72 1tum h ALA 24 Cb 0.00 1.07 0.17 0.00 0.00 0.00 0.00 17.79 19.03 1tum h ALA 24 CO 0.00 -0.75 0.24 0.00 0.00 0.00 0.00 179.25 178.74 1tum n ALA 25 N -3.33 -2.32 -2.52 0.00 0.00 -1.26 -4.88 120.51 106.21 1tum n ALA 25 Ca 0.06 -1.55 -0.41 0.00 0.00 0.00 0.00 53.44 51.54 1tum n ALA 25 Cb 0.35 -0.09 -0.02 0.00 0.00 0.00 0.00 19.45 19.69 1tum n ALA 25 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1tum s ASP 26 N -4.84 6.53 0.16 0.00 1.11 -1.26 -4.74 116.67 113.63 1tum s ASP 26 Ca 0.67 -1.93 -0.05 0.00 0.18 0.00 0.00 52.55 51.42 1tum s ASP 26 Cb -0.04 -2.58 0.02 0.00 1.07 0.00 0.00 42.92 41.39 1tum s ASP 26 CO 0.50 -1.48 1.43 0.00 1.18 0.00 0.00 175.17 176.79 1tum h ALA 27 N 8.75 0.55 -2.40 5.23 0.00 -1.90 -3.45 119.26 126.04 1tum h ALA 27 Ca 0.32 -0.57 -0.21 0.00 0.00 0.00 0.00 54.91 54.45 1tum h ALA 27 Cb 0.94 -0.06 -0.06 0.00 0.00 0.00 0.00 17.79 18.61 1tum h ALA 27 CO 1.42 0.71 -0.22 1.58 0.00 0.00 0.00 179.25 182.75 1tum n HIS 28 N -3.91 -0.86 -0.02 0.00 -0.00 -1.26 -4.66 115.22 104.51 1tum n HIS 28 Ca -0.05 0.00 -0.02 0.00 0.46 0.00 0.00 57.72 58.11 1tum n HIS 28 Cb 0.68 -2.33 -0.02 0.00 -0.12 0.00 0.00 29.99 28.20 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 -2.07 2.17 -0.61 1.57 2.81 -1.26 -5.13 117.12 114.60 1tum n MET 29 Ca -0.11 0.01 0.08 0.00 -1.81 0.00 0.00 57.70 55.87 1tum n MET 29 Cb 0.43 -1.07 -0.02 0.00 -0.71 0.00 0.00 33.22 31.85 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 -2.31 -1.57 -0.13 3.04 0.00 -1.26 -4.87 120.51 113.41 1tum n ALA 30 Ca -0.05 0.19 0.00 0.00 0.00 0.00 0.00 53.44 53.58 1tum n ALA 30 Cb 0.59 -0.54 0.00 0.00 0.00 0.00 0.00 19.45 19.49 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 -2.40 0.00 -2.33 0.00 5.15 -1.21 -4.87 115.26 109.60 1tum n ASN 31 Ca 0.00 0.00 -0.20 0.00 -0.60 0.00 0.00 54.58 53.78 1tum n ASN 31 Cb 0.28 -0.08 -0.12 0.00 -0.53 0.00 0.00 39.78 39.32 1tum n ASN 31 CO 0.00 0.00 0.00 1.17 1.40 0.00 0.00 177.26 179.83 1tum n LYS 32 N -2.00 2.40 -3.56 1.20 4.81 -1.18 -3.95 118.16 115.88 1tum n LYS 32 Ca 0.00 -1.59 -0.40 0.00 -0.87 0.00 0.00 58.31 55.45 1tum n LYS 32 Cb 0.00 -2.15 -0.06 0.00 0.02 0.00 0.00 35.03 32.84 1tum n LYS 32 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 1tum s LEU 33 N -0.66 5.80 0.00 3.14 1.43 -0.63 -4.19 118.68 123.57 1tum s LEU 33 Ca 0.65 -3.20 0.00 0.00 -1.03 0.00 0.00 54.13 50.55 1tum s LEU 33 Cb 0.32 -1.99 0.00 0.00 0.03 0.00 0.00 46.19 44.55 1tum s LEU 33 CO -0.07 -0.34 0.00 1.21 0.23 0.00 0.00 176.35 177.38 1tum n GLU 34 N 3.11 2.64 -3.67 1.70 2.13 -1.26 -4.15 120.64 121.14 1tum n GLU 34 Ca 0.15 0.00 -0.09 0.00 0.66 0.00 0.00 57.16 57.89 1tum n GLU 34 Cb 0.40 0.00 -0.10 0.00 0.27 0.00 0.00 31.44 32.01 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 1.75 -0.76 -0.88 4.31 0.40 -1.26 -4.84 117.98 116.70 1tum s PHE 35 Ca 0.00 1.53 -0.25 0.00 -0.60 0.00 0.00 56.93 57.61 1tum s PHE 35 Cb 0.00 0.36 -0.09 0.00 0.51 0.00 0.00 43.02 43.79 1tum s PHE 35 CO 0.00 -0.43 2.14 -1.25 0.70 0.00 0.00 175.22 176.38 1tum s PRO 36 N 1.86 2.12 -0.32 0.24 0.04 -1.26 -4.80 135.00 132.87 1tum s PRO 36 Ca -0.07 -0.03 -0.01 0.00 0.04 0.00 0.00 61.00 60.93 1tum s PRO 36 Cb -0.09 -4.96 0.07 0.00 0.04 0.00 0.00 34.50 29.56 1tum s PRO 36 CO -0.14 -3.92 0.03 0.20 0.04 0.00 0.00 177.00 173.21 1tum s GLY 37 N 9.10 1.81 -0.02 0.56 0.00 -1.26 -3.84 107.32 113.67 1tum s GLY 37 Ca 0.79 -1.98 0.02 0.00 0.00 0.00 0.00 44.72 43.55 1tum s GLY 37 CO 0.04 0.77 0.77 0.61 0.00 0.00 0.00 173.10 175.29 1tum n GLY 38 N 4.57 0.93 2.15 0.20 0.00 -1.24 -4.38 105.19 107.43 1tum n GLY 38 Ca -0.10 -0.10 -0.01 0.00 0.00 0.00 0.00 46.02 45.82 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 -0.04 -4.17 -2.77 1.61 3.00 -1.26 -4.80 118.16 109.73 1tum n LYS 39 Ca 0.03 3.14 -0.40 0.00 -0.00 0.00 0.00 58.31 61.07 1tum n LYS 39 Cb 0.26 -4.02 -0.06 0.00 0.00 0.00 0.00 35.03 31.21 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 -0.50 4.20 0.00 3.15 -1.16 -1.16 -4.53 121.20 121.21 1tum s ILE 40 Ca -0.04 2.05 0.00 0.00 -0.51 0.00 0.00 60.65 62.15 1tum s ILE 40 Cb 0.00 -4.31 0.00 0.00 0.61 0.00 0.00 42.46 38.76 1tum s ILE 40 CO 0.11 0.46 0.00 -1.84 -2.81 0.00 0.00 174.94 170.86 1tum n GLU 41 N 1.82 0.00 -0.80 3.50 0.28 -1.26 -4.45 120.64 119.73 1tum n GLU 41 Ca -0.01 0.00 -0.32 0.00 -0.16 0.00 0.00 57.16 56.66 1tum n GLU 41 Cb 0.48 0.00 0.14 0.00 1.43 0.00 0.00 31.44 33.48 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 -0.39 -0.29 0.00 3.44 2.81 -1.26 -4.56 117.12 116.88 1tum n MET 42 Ca 0.00 -0.03 0.00 0.00 -1.81 0.00 0.00 57.70 55.86 1tum n MET 42 Cb 0.00 -2.09 0.00 0.00 -0.71 0.00 0.00 33.22 30.42 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 0.98 2.80 0.67 3.03 0.00 -1.26 -4.02 105.19 107.38 1tum n GLY 43 Ca 0.09 -0.03 -0.03 0.00 0.00 0.00 0.00 46.02 46.06 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 -4.09 1.61 0.28 -1.26 -5.00 120.64 126.17 1tum n GLU 44 Ca 0.00 -0.40 -0.15 0.00 -0.16 0.00 0.00 57.16 56.46 1tum n GLU 44 Cb 0.00 0.22 -0.14 0.00 1.43 0.00 0.00 31.44 32.95 1tum n GLU 44 CO 0.00 0.00 0.00 0.99 -0.16 0.00 0.00 177.13 177.96 1tum s THR 45 N 0.00 0.34 0.66 3.84 2.01 -1.26 -5.00 115.64 116.23 1tum s THR 45 Ca 0.00 -0.25 0.23 0.00 0.31 0.00 0.00 61.69 61.98 1tum s THR 45 Cb 0.00 -0.30 0.24 0.00 0.01 0.00 0.00 72.50 72.45 1tum s THR 45 CO 0.00 0.05 1.70 -0.65 -0.69 0.00 0.00 174.62 175.03 1tum h PRO 46 N 5.91 0.00 0.00 4.92 0.11 -1.97 -0.09 132.00 140.89 1tum h PRO 46 Ca -0.28 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.83 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 0.50 0.00 0.00 0.39 -0.21 0.00 0.00 178.00 178.68 1tum n GLU 47 N -2.84 0.00 -0.54 1.05 1.02 -1.26 -1.52 120.64 116.55 1tum n GLU 47 Ca -0.01 0.00 0.44 0.00 -0.02 0.00 0.00 57.16 57.57 1tum n GLU 47 Cb 0.55 -0.24 0.73 0.00 -0.02 0.00 0.00 31.44 32.46 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 0.03 0.44 3.49 4.20 -1.89 0.38 115.11 121.77 1tum h GLN 48 Ca 0.00 -0.00 -0.02 0.00 0.06 0.00 0.00 58.65 58.69 1tum h GLN 48 Cb 0.00 -0.01 0.00 0.00 0.30 0.00 0.00 27.48 27.78 1tum h GLN 48 CO 0.00 0.02 -0.21 0.00 -0.67 0.00 0.00 178.83 177.97 1tum h ALA 49 N 1.35 -0.80 -0.04 3.87 0.00 -1.13 -0.37 119.26 122.14 1tum h ALA 49 Ca 0.85 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 55.62 1tum h ALA 49 Cb 3.06 0.23 -0.00 0.00 0.00 0.00 0.00 17.79 21.07 1tum h ALA 49 CO -0.22 -0.76 -0.00 -0.24 0.00 0.00 0.00 179.25 178.03 1tum h VAL 50 N -0.83 1.27 -0.60 0.00 3.04 0.08 0.14 116.25 119.35 1tum h VAL 50 Ca -0.06 -0.82 0.05 0.00 -1.01 0.00 0.00 66.70 64.86 1tum h VAL 50 Cb 0.45 1.75 -0.05 0.00 -2.01 0.00 0.00 31.29 31.43 1tum h VAL 50 CO 0.10 0.22 0.33 1.62 -1.01 0.00 0.00 177.57 178.83 1tum h VAL 51 N -0.26 0.99 -0.06 1.51 3.04 -0.46 0.60 116.25 121.61 1tum h VAL 51 Ca 0.01 -0.22 -0.14 0.00 -1.01 0.00 0.00 66.70 65.34 1tum h VAL 51 Cb 0.35 0.30 -0.01 0.00 -2.01 0.00 0.00 31.29 29.92 1tum h VAL 51 CO 0.00 0.12 -0.61 0.03 -1.01 0.00 0.00 177.57 176.10 1tum h ARG 52 N 0.63 0.19 0.00 4.17 2.47 -1.02 -1.59 114.38 119.23 1tum h ARG 52 Ca 0.26 -0.13 0.00 0.00 -1.26 0.00 0.00 59.98 58.85 1tum h ARG 52 Cb 0.13 0.02 0.00 0.00 -1.65 0.00 0.00 29.97 28.47 1tum h ARG 52 CO -0.16 0.74 0.00 0.93 0.56 0.00 0.00 179.97 182.05 1tum h GLU 53 N 0.14 0.00 0.00 0.04 4.39 0.02 -2.08 114.58 117.09 1tum h GLU 53 Ca -0.01 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.69 1tum h GLU 53 Cb 1.11 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.76 1tum h GLU 53 CO 0.09 0.00 -0.00 -0.07 -1.16 0.00 0.00 179.01 177.87 1tum h LEU 54 N 0.00 -0.00 0.03 1.33 -0.00 0.10 -3.24 115.31 113.53 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 0.61 0.00 -0.02 0.00 -0.00 0.00 0.00 40.66 41.25 1tum h LEU 54 CO 0.00 0.37 -0.11 0.06 -0.00 0.00 0.00 178.44 178.75 1tum h GLN 55 N -0.74 -0.20 -0.80 1.13 3.07 -1.38 0.24 115.11 116.43 1tum h GLN 55 Ca -0.00 0.01 0.23 0.00 0.09 0.00 0.00 58.65 58.99 1tum h GLN 55 Cb 0.00 0.05 -0.03 0.00 0.08 0.00 0.00 27.48 27.57 1tum h GLN 55 CO 0.00 -0.13 0.82 1.05 0.09 0.00 0.00 178.83 180.66 1tum h GLU 56 N -0.21 0.00 0.00 0.06 -0.00 -1.55 -3.20 114.58 109.68 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 0.25 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.00 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 -3.60 0.00 0.00 1.06 1.02 0.06 -4.92 120.64 114.25 1tum n GLU 57 Ca 0.17 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.31 1tum n GLU 57 Cb 1.09 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 32.51 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 -1.10 -5.05 118.33 115.11 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 -0.17 0.00 0.00 -0.91 0.00 0.00 33.84 32.76 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 2.44 0.16 0.00 2.92 0.00 -1.22 -4.96 105.19 104.53 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 0.15 -0.61 -6.64 -1.26 -5.03 119.36 105.97 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 -0.30 0.00 0.00 -1.44 0.00 0.00 39.64 37.90 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 0.00 7.28 -1.04 -1.26 -4.88 114.28 114.38 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 -2.65 -0.64 0.00 0.00 175.07 171.78 1tum n PRO 62 N -3.11 0.00 -0.42 -2.82 -0.01 -1.26 -3.83 135.00 123.55 1tum n PRO 62 Ca 0.00 0.00 0.38 0.00 -0.01 0.00 0.00 63.50 63.87 1tum n PRO 62 Cb 0.00 -1.47 0.58 0.00 -0.01 0.00 0.00 33.50 32.60 1tum n PRO 62 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 175.50 175.49 1tum n GLN 63 N -0.87 0.01 -2.94 -0.52 10.64 -1.05 -3.88 117.38 118.77 1tum n GLN 63 Ca 0.00 1.01 -0.03 0.00 -1.83 0.00 0.00 57.00 56.15 1tum n GLN 63 Cb 0.00 -2.43 0.00 0.00 -0.86 0.00 0.00 30.24 26.95 1tum n GLN 63 CO 0.00 0.00 0.00 1.58 -1.83 0.00 0.00 177.06 176.81 1tum n HIS 64 N -3.46 -2.49 -2.84 2.61 -0.00 -1.25 -1.36 115.22 106.43 1tum n HIS 64 Ca 0.32 1.09 -0.27 0.00 -0.00 0.00 0.00 57.72 58.86 1tum n HIS 64 Cb 1.69 -2.84 -0.01 0.00 -0.00 0.00 0.00 29.99 28.83 1tum n HIS 64 CO 0.00 0.00 0.00 -0.59 -0.00 0.00 0.00 176.34 175.75 1tum s PHE 65 N -1.48 3.54 -0.17 1.57 -0.12 -1.26 -2.69 117.98 117.37 1tum s PHE 65 Ca 0.04 0.73 -0.18 0.00 -0.05 0.00 0.00 56.93 57.47 1tum s PHE 65 Cb -0.01 -2.22 0.05 0.00 -0.63 0.00 0.00 43.02 40.21 1tum s PHE 65 CO 0.51 -0.16 0.49 -1.12 -0.05 0.00 0.00 175.22 174.89 1tum s SER 66 N -3.97 -0.50 0.01 1.98 0.01 0.14 -4.88 113.70 106.49 1tum s SER 66 Ca 0.46 0.91 -0.09 0.00 1.31 0.00 0.00 55.95 58.54 1tum s SER 66 Cb -0.10 0.93 -0.05 0.00 0.21 0.00 0.00 66.02 67.01 1tum s SER 66 CO 0.41 -0.21 0.97 0.25 0.41 0.00 0.00 173.24 175.07 1tum h LEU 67 N 5.15 -0.27 0.00 2.44 6.46 -1.81 2.11 115.31 129.39 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 1.17 0.07 0.00 0.00 -0.73 0.00 0.00 40.66 41.17 1tum h LEU 67 CO 0.22 -0.17 0.00 0.33 -0.62 0.00 0.00 178.44 178.20 1tum n PHE 68 N -2.98 0.00 0.00 1.25 7.35 -1.26 -3.54 117.46 118.27 1tum n PHE 68 Ca -0.04 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.65 1tum n PHE 68 Cb 0.13 0.00 0.00 0.00 0.35 0.00 0.00 39.48 39.96 1tum n PHE 68 CO 0.00 0.00 0.00 -1.91 -0.76 0.00 0.00 176.76 174.09 1tum n GLU 69 N 0.00 0.00 -4.06 -4.13 4.07 -1.26 -5.12 120.64 110.14 1tum n GLU 69 Ca 0.00 0.00 -0.23 0.00 -0.06 0.00 0.00 57.16 56.87 1tum n GLU 69 Cb 0.00 0.00 -0.06 0.00 -0.06 0.00 0.00 31.44 31.32 1tum n GLU 69 CO 0.00 0.00 0.00 0.36 -0.06 0.00 0.00 177.13 177.43 1tum n LYS 70 N -0.53 0.82 -3.76 5.31 2.85 -1.26 -4.21 118.16 117.37 1tum n LYS 70 Ca 0.00 -2.90 -0.17 0.00 -1.05 0.00 0.00 58.31 54.19 1tum n LYS 70 Cb 0.00 1.19 -0.06 0.00 -0.65 0.00 0.00 35.03 35.51 1tum n LYS 70 CO 0.00 0.00 0.00 1.47 -0.05 0.00 0.00 177.40 178.82 1tum n LEU 71 N 0.00 0.00 -3.20 -5.58 -0.00 -1.26 -4.90 117.00 102.06 1tum n LEU 71 Ca -0.11 -2.42 -0.12 0.00 -0.00 0.00 0.00 56.01 53.36 1tum n LEU 71 Cb 0.51 1.10 -0.05 0.00 -0.00 0.00 0.00 43.42 44.98 1tum n LEU 71 CO 0.27 -0.39 -0.07 -0.70 -0.00 0.00 0.00 177.39 176.50 1tum s GLU 72 N -3.10 0.82 -0.62 1.47 2.12 -1.26 -3.43 118.70 114.69 1tum s GLU 72 Ca 0.25 -1.01 -0.28 0.00 0.36 0.00 0.00 54.97 54.30 1tum s GLU 72 Cb 0.01 -0.53 0.03 0.00 0.26 0.00 0.00 34.13 33.90 1tum s GLU 72 CO 0.18 -1.26 1.27 -0.47 -0.54 0.00 0.00 175.26 174.44 1tum s TYR 73 N 1.15 2.43 0.23 5.30 6.14 -1.18 -4.89 117.35 126.54 1tum s TYR 73 Ca 0.22 0.29 -0.02 0.00 0.64 0.00 0.00 57.07 58.20 1tum s TYR 73 Cb -0.07 -4.52 -0.05 0.00 0.42 0.00 0.00 41.96 37.75 1tum s TYR 73 CO -0.07 -1.82 0.45 -2.00 0.64 0.00 0.00 175.55 172.75 1tum s GLU 74 N 5.33 3.56 0.25 4.97 2.12 -1.26 -2.07 118.70 131.60 1tum s GLU 74 Ca 0.43 -0.21 -0.00 0.00 0.36 0.00 0.00 54.97 55.55 1tum s GLU 74 Cb -0.08 -2.77 -0.03 0.00 0.26 0.00 0.00 34.13 31.50 1tum s GLU 74 CO 0.22 0.34 0.23 -0.06 -0.54 0.00 0.00 175.26 175.45 1tum s PHE 75 N -1.93 1.24 0.33 5.30 0.08 -0.62 -4.93 117.98 117.44 1tum s PHE 75 Ca 0.40 -1.39 0.12 0.00 0.12 0.00 0.00 56.93 56.18 1tum s PHE 75 Cb -0.11 -0.49 0.94 0.00 -0.57 0.00 0.00 43.02 42.79 1tum s PHE 75 CO 0.29 -0.77 1.73 -1.35 -0.10 0.00 0.00 175.22 175.02 1tum h PRO 76 N 2.42 0.51 -0.13 0.24 0.11 -2.03 -3.02 132.00 130.10 1tum h PRO 76 Ca -0.32 -0.03 -0.19 0.00 0.11 0.00 0.00 66.00 65.58 1tum h PRO 76 Cb 1.24 -0.12 -0.29 0.00 0.11 0.00 0.00 31.00 31.95 1tum h PRO 76 CO 0.46 0.34 -0.75 -0.40 -0.21 0.00 0.00 178.00 177.44 1tum n ASP 77 N -4.85 0.25 -3.29 -2.05 5.75 -1.26 -4.99 116.55 106.11 1tum n ASP 77 Ca 0.27 -2.05 -0.24 0.00 -0.01 0.00 0.00 54.79 52.76 1tum n ASP 77 Cb 0.79 -0.03 -0.08 0.00 -1.03 0.00 0.00 41.12 40.77 1tum n ASP 77 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 1tum n ARG 78 N -0.37 0.28 -2.77 0.11 3.00 -1.14 -4.74 116.66 111.04 1tum n ARG 78 Ca -0.06 -3.02 -0.42 0.00 -0.01 0.00 0.00 57.85 54.34 1tum n ARG 78 Cb 0.90 -1.60 -0.03 0.00 0.00 0.00 0.00 32.46 31.73 1tum n ARG 78 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.63 176.62 1tum s HIS 79 N 0.06 3.31 0.21 -1.55 3.76 -1.18 -1.60 115.29 118.30 1tum s HIS 79 Ca 0.33 1.28 0.05 0.00 -0.15 0.00 0.00 55.06 56.57 1tum s HIS 79 Cb 0.05 -3.21 -0.05 0.00 1.11 0.00 0.00 32.58 30.48 1tum s HIS 79 CO -0.17 -0.47 -0.07 0.42 -0.85 0.00 0.00 174.74 173.60 1tum s ILE 80 N 3.08 1.29 -0.02 0.60 1.09 -0.88 -2.01 121.20 124.35 1tum s ILE 80 Ca 0.40 -2.09 -0.11 0.00 -1.10 0.00 0.00 60.65 57.75 1tum s ILE 80 Cb -0.15 -2.15 0.01 0.00 -1.06 0.00 0.00 42.46 39.11 1tum s ILE 80 CO 0.08 -0.50 0.23 -0.89 -0.10 0.00 0.00 174.94 173.76 1tum s THR 81 N -3.25 0.06 -0.40 2.92 2.01 -0.22 -3.07 115.64 113.69 1tum s THR 81 Ca 0.24 -0.51 0.03 0.00 0.31 0.00 0.00 61.69 61.76 1tum s THR 81 Cb 0.03 -0.51 0.16 0.00 0.01 0.00 0.00 72.50 72.19 1tum s THR 81 CO 0.06 -0.28 0.33 -0.22 -0.69 0.00 0.00 174.62 173.82 1tum s LEU 82 N -1.19 1.08 -0.27 4.42 2.96 -1.22 0.42 118.68 124.88 1tum s LEU 82 Ca -0.13 -2.72 -0.33 0.00 -0.22 0.00 0.00 54.13 50.74 1tum s LEU 82 Cb -0.06 -0.26 -0.10 0.00 0.50 0.00 0.00 46.19 46.27 1tum s LEU 82 CO 0.03 -0.20 2.14 0.79 -1.32 0.00 0.00 176.35 177.79 1tum n TRP 83 N 3.21 1.82 -2.20 5.38 7.02 0.90 -4.17 117.44 129.40 1tum n TRP 83 Ca 0.24 0.13 -0.42 0.00 -1.02 0.00 0.00 57.50 56.43 1tum n TRP 83 Cb 0.46 -2.61 0.00 0.00 -2.42 0.00 0.00 31.31 26.74 1tum n TRP 83 CO 0.00 0.00 0.00 1.19 -2.02 0.00 0.00 177.69 176.86 1tum n PHE 84 N 9.80 2.89 -2.19 -5.99 3.72 -1.26 -2.17 117.46 122.26 1tum n PHE 84 Ca 0.35 -2.81 -0.31 0.00 -0.05 0.00 0.00 57.45 54.62 1tum n PHE 84 Cb 0.30 -1.99 -0.05 0.00 -0.94 0.00 0.00 39.48 36.81 1tum n PHE 84 CO 0.00 0.00 0.00 -1.58 -0.05 0.00 0.00 176.76 175.13 1tum s TRP 85 N 0.37 2.09 0.11 1.38 0.52 -1.25 -4.31 118.94 117.85 1tum s TRP 85 Ca 0.43 0.07 -0.31 0.00 0.02 0.00 0.00 56.10 56.31 1tum s TRP 85 Cb 0.12 -4.20 -0.08 0.00 -1.15 0.00 0.00 33.47 28.16 1tum s TRP 85 CO -0.02 -1.54 1.44 -0.51 0.02 0.00 0.00 176.95 176.34 1tum s LEU 86 N 9.09 4.37 0.00 2.99 2.01 0.71 -3.68 118.68 134.18 1tum s LEU 86 Ca 0.64 2.38 0.02 0.00 0.01 0.00 0.00 54.13 57.18 1tum s LEU 86 Cb -0.02 -3.58 0.02 0.00 0.01 0.00 0.00 46.19 42.62 1tum s LEU 86 CO 0.06 -0.70 0.19 1.33 1.01 0.00 0.00 176.35 178.23 1tum n VAL 87 N 4.04 0.00 -1.99 -1.59 0.24 -0.47 0.27 118.33 118.82 1tum n VAL 87 Ca 0.12 -1.16 0.00 0.00 -2.04 0.00 0.00 64.34 61.26 1tum n VAL 87 Cb 0.42 -0.19 0.00 0.00 -1.47 0.00 0.00 33.84 32.60 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 -1.11 0.00 -2.75 7.34 1.02 -0.46 -3.61 120.64 121.07 1tum n GLU 88 Ca -0.02 -0.00 -0.07 0.00 -0.02 0.00 0.00 57.16 57.04 1tum n GLU 88 Cb 0.33 -0.00 0.04 0.00 -0.02 0.00 0.00 31.44 31.79 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 0.71 -1.94 3.49 -4.01 -1.04 -4.65 116.66 109.21 1tum n ARG 89 Ca 0.00 -1.74 -0.30 0.00 -1.04 0.00 0.00 57.85 54.77 1tum n ARG 89 Cb 0.45 -1.41 0.03 0.00 -3.04 0.00 0.00 32.46 28.49 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 0.71 3.42 0.11 2.89 -2.14 -1.25 -2.53 118.94 120.15 1tum s TRP 90 Ca 0.31 1.08 -0.28 0.00 2.66 0.00 0.00 56.10 59.88 1tum s TRP 90 Cb 0.19 -2.91 -0.06 0.00 -3.10 0.00 0.00 33.47 27.58 1tum s TRP 90 CO -0.21 -0.98 0.88 -1.83 -2.66 0.00 0.00 176.95 172.16 1tum s GLU 91 N -5.26 4.64 0.00 3.25 -1.05 -1.26 -4.75 118.70 114.27 1tum s GLU 91 Ca 0.57 1.31 0.00 0.00 -0.15 0.00 0.00 54.97 56.70 1tum s GLU 91 Cb -0.11 -3.35 0.00 0.00 -0.44 0.00 0.00 34.13 30.23 1tum s GLU 91 CO 0.52 0.29 0.00 0.41 0.95 0.00 0.00 175.26 177.43 1tum n GLY 92 N 2.17 0.01 3.93 -3.83 0.00 -1.26 -4.26 105.19 101.95 1tum n GLY 92 Ca -0.00 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.74 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 3.47 0.00 1.61 2.02 -1.26 -5.11 118.70 119.43 1tum s GLU 93 Ca 0.00 -0.46 0.00 0.00 0.02 0.00 0.00 54.97 54.53 1tum s GLU 93 Cb 0.00 -2.94 0.00 0.00 0.10 0.00 0.00 34.13 31.29 1tum s GLU 93 CO 0.00 0.51 0.00 -0.35 0.02 0.00 0.00 175.26 175.44 1tum n PRO 94 N -0.34 1.27 0.00 0.39 -0.04 -1.26 -4.74 135.00 130.28 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 0.53 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.99 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 -4.60 117.44 116.39 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 -0.02 3.05 3.33 -1.67 0.00 -1.26 -4.96 105.19 103.65 1tum n GLY 96 Ca 0.00 -0.39 -0.55 0.00 0.00 0.00 0.00 46.02 45.09 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 0.09 -2.43 1.61 -0.00 -1.26 -4.01 118.16 112.16 1tum n LYS 97 Ca 0.00 0.02 -0.38 0.00 -0.00 0.00 0.00 58.31 57.95 1tum n LYS 97 Cb 0.00 -1.60 -0.03 0.00 -0.00 0.00 0.00 35.03 33.40 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 6.75 3.40 -1.63 -1.58 2.56 -1.26 -3.81 118.70 123.14 1tum s GLU 98 Ca 1.23 -1.15 -0.01 0.00 0.00 0.00 0.00 54.97 55.04 1tum s GLU 98 Cb -1.38 -5.33 0.00 0.00 2.00 0.00 0.00 34.13 29.42 1tum s GLU 98 CO 0.60 -2.56 0.08 0.41 -0.56 0.00 0.00 175.26 173.23 1tum n GLY 99 N 6.50 -0.50 3.47 -1.50 0.00 -1.26 -4.88 105.19 107.02 1tum n GLY 99 Ca 0.38 0.02 -0.22 0.00 0.00 0.00 0.00 46.02 46.20 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 -5.14 1.66 0.00 1.61 -2.07 -1.25 -5.02 119.66 109.45 1tum s GLN 100 Ca 0.04 -1.90 -0.01 0.00 -1.82 0.00 0.00 55.36 51.67 1tum s GLN 100 Cb -0.02 -1.09 -0.06 0.00 -1.09 0.00 0.00 33.01 30.74 1tum s GLN 100 CO 0.05 -0.08 2.22 -0.35 -1.32 0.00 0.00 175.29 175.81 1tum n PRO 101 N -0.69 1.15 -1.66 9.60 -0.04 -1.26 -4.81 135.00 137.29 1tum n PRO 101 Ca -0.04 -0.24 -0.59 0.00 -0.04 0.00 0.00 63.50 62.59 1tum n PRO 101 Cb 0.65 -1.28 -0.08 0.00 -0.04 0.00 0.00 33.50 32.76 1tum n PRO 101 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1tum n GLY 102 N 1.80 0.43 3.14 0.55 0.00 -1.26 -3.91 105.19 105.94 1tum n GLY 102 Ca 0.10 0.87 -0.12 0.00 0.00 0.00 0.00 46.02 46.87 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 2.18 0.41 0.31 1.61 4.04 -0.20 -4.77 118.70 122.28 1tum s GLU 103 Ca 0.96 0.05 -0.28 0.00 0.04 0.00 0.00 54.97 55.74 1tum s GLU 103 Cb -1.18 0.18 -0.13 0.00 0.02 0.00 0.00 34.13 33.02 1tum s GLU 103 CO 0.64 -0.08 1.13 0.91 -1.84 0.00 0.00 175.26 176.02 1tum n TRP 104 N 2.25 1.69 -3.62 4.83 8.01 -1.17 -1.00 117.44 128.43 1tum n TRP 104 Ca -0.17 0.64 -0.27 0.00 -1.31 0.00 0.00 57.50 56.39 1tum n TRP 104 Cb 0.57 -2.32 -0.17 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 -1.65 0.17 -0.05 -0.99 1.75 0.31 -4.82 119.30 114.02 1tum s MET 105 Ca 0.58 -0.19 -0.04 0.00 -1.25 0.00 0.00 55.69 54.78 1tum s MET 105 Cb -0.65 -1.81 -0.15 0.00 2.84 0.00 0.00 34.83 35.07 1tum s MET 105 CO 0.61 -0.71 3.03 -1.13 -0.65 0.00 0.00 175.02 176.18 1tum n SER 106 N 5.24 5.43 0.08 1.11 3.41 -1.26 -2.69 113.62 124.94 1tum n SER 106 Ca -0.07 -2.55 0.08 0.00 -0.26 0.00 0.00 58.87 56.07 1tum n SER 106 Cb 0.48 -1.31 0.37 0.00 -0.26 0.00 0.00 64.21 63.49 1tum n SER 106 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1tum n LEU 107 N 1.99 0.35 -2.09 1.04 -0.00 -1.26 -4.94 117.00 112.08 1tum n LEU 107 Ca 0.31 0.62 0.00 0.00 -0.00 0.00 0.00 56.01 56.94 1tum n LEU 107 Cb 0.76 -0.62 0.00 0.00 -0.00 0.00 0.00 43.42 43.56 1tum n LEU 107 CO 0.12 -0.60 -0.49 0.52 -0.00 0.00 0.00 177.39 176.93 1tum n VAL 108 N -1.93-12.46 -3.52 1.47 0.31 -1.26 -4.56 118.33 96.38 1tum n VAL 108 Ca 0.01 3.40 -0.28 0.00 -0.01 0.00 0.00 64.34 67.45 1tum n VAL 108 Cb 0.11 -5.25 0.01 0.00 -0.91 0.00 0.00 33.84 27.81 1tum n VAL 108 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1tum n GLY 109 N 1.72 -0.64 2.77 2.92 0.00 -1.25 -4.71 105.19 106.01 1tum n GLY 109 Ca 0.00 0.76 -0.33 0.00 0.00 0.00 0.00 46.02 46.45 1tum n GLY 109 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 1tum n LEU 110 N -1.52 -5.13 -3.67 0.99 0.00 -1.25 -4.71 117.00 101.71 1tum n LEU 110 Ca -0.21 0.24 -0.14 0.00 0.00 0.00 0.00 56.01 55.90 1tum n LEU 110 Cb 0.63 -0.71 -0.08 0.00 0.00 0.00 0.00 43.42 43.26 1tum n LEU 110 CO 0.55 -5.31 0.22 0.21 0.00 0.00 0.00 177.39 173.07 1tum s ASN 111 N -0.91 -0.50 0.58 1.96 2.47 -1.26 -2.19 114.94 115.08 1tum s ASN 111 Ca 0.39 0.82 0.36 0.00 0.42 0.00 0.00 52.86 54.85 1tum s ASN 111 Cb -0.21 0.84 1.40 0.00 -1.45 0.00 0.00 41.25 41.82 1tum s ASN 111 CO 0.73 -0.31 1.60 0.00 -3.72 0.00 0.00 177.10 175.39 1tum h ALA 112 N 4.60 3.14 -0.86 1.71 0.00 -1.81 0.15 119.26 126.19 1tum h ALA 112 Ca -0.28 -0.04 0.14 0.00 0.00 0.00 0.00 54.91 54.73 1tum h ALA 112 Cb 1.17 0.09 -0.15 0.00 0.00 0.00 0.00 17.79 18.91 1tum h ALA 112 CO 0.26 -1.71 -0.36 0.22 0.00 0.00 0.00 179.25 177.65 1tum h ASP 113 N 0.00 -1.32 0.10 0.00 3.58 -1.96 0.21 116.42 117.03 1tum h ASP 113 Ca 0.59 0.28 0.00 0.00 0.42 0.00 0.00 57.03 58.32 1tum h ASP 113 Cb 2.73 0.69 0.00 0.00 1.72 0.00 0.00 39.33 44.47 1tum h ASP 113 CO -0.01 -0.29 -0.87 0.47 -2.88 0.00 0.00 179.24 175.66 1tum n ASP 114 N -5.46 0.94 -4.80 2.28 8.00 0.38 -4.21 116.55 113.69 1tum n ASP 114 Ca 0.08 -0.87 -0.38 0.00 0.71 0.00 0.00 54.79 54.33 1tum n ASP 114 Cb 0.39 0.82 -0.06 0.00 -0.02 0.00 0.00 41.12 42.25 1tum n ASP 114 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 1tum s PHE 115 N -2.97 3.68 0.64 1.24 0.08 0.74 -1.61 117.98 119.79 1tum s PHE 115 Ca 0.09 1.02 -0.16 0.00 0.12 0.00 0.00 56.93 58.01 1tum s PHE 115 Cb 0.16 -2.42 -0.01 0.00 -0.57 0.00 0.00 43.02 40.19 1tum s PHE 115 CO 0.82 0.49 1.14 -1.25 -0.10 0.00 0.00 175.22 176.31 1tum s PRO 116 N -0.56 2.80 0.28 0.24 0.05 -1.25 -4.58 135.00 131.97 1tum s PRO 116 Ca 0.26 1.52 -0.00 0.00 0.05 0.00 0.00 61.00 62.82 1tum s PRO 116 Cb -0.17 -1.94 0.39 0.00 0.05 0.00 0.00 34.50 32.83 1tum s PRO 116 CO 0.14 -1.27 1.78 -1.00 0.05 0.00 0.00 177.00 176.69 1tum h PRO 117 N 0.25 0.72 -0.97 0.56 0.13 -1.95 -3.14 132.00 127.60 1tum h PRO 117 Ca -0.48 -0.19 0.24 0.00 -0.87 0.00 0.00 66.00 64.70 1tum h PRO 117 Cb 1.26 -0.09 -0.18 0.00 0.13 0.00 0.00 31.00 32.12 1tum h PRO 117 CO 0.54 0.75 -0.07 0.00 -0.23 0.00 0.00 178.00 178.98 1tum n ALA 118 N -2.48 0.40 -2.26 -0.56 0.00 -1.26 0.35 120.51 114.70 1tum n ALA 118 Ca 0.02 1.05 -0.40 0.00 0.00 0.00 0.00 53.44 54.11 1tum n ALA 118 Cb 0.30 -0.72 0.02 0.00 0.00 0.00 0.00 19.45 19.05 1tum n ALA 118 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1tum n ASN 119 N -5.49 7.43 -0.05 0.00 5.03 -1.19 -4.70 115.26 116.29 1tum n ASN 119 Ca 0.20 -3.67 -0.13 0.00 0.87 0.00 0.00 54.58 51.85 1tum n ASN 119 Cb 0.65 -1.15 -0.07 0.00 -1.02 0.00 0.00 39.78 38.19 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 3.74 0.28 -1.00 3.52 5.08 -0.28 -0.40 114.58 125.52 1tum h GLU 120 Ca 0.56 -0.13 0.17 0.00 -1.00 0.00 0.00 59.36 58.95 1tum h GLU 120 Cb 0.24 -0.00 -0.10 0.00 0.50 0.00 0.00 28.75 29.38 1tum h GLU 120 CO 1.28 0.65 0.61 -1.35 -1.00 0.00 0.00 179.01 179.20 1tum h PRO 121 N -0.10 0.81 0.01 2.33 0.11 -1.84 -0.41 132.00 132.91 1tum h PRO 121 Ca 0.02 -0.05 -0.37 0.00 0.11 0.00 0.00 66.00 65.72 1tum h PRO 121 Cb 0.58 -0.18 -0.06 0.00 0.11 0.00 0.00 31.00 31.45 1tum h PRO 121 CO 0.02 0.53 -2.32 0.28 -0.21 0.00 0.00 178.00 176.31 1tum n VAL 122 N -4.73 1.48 0.22 3.15 0.31 -1.24 -4.11 118.33 113.41 1tum n VAL 122 Ca 0.22 -0.74 0.11 0.00 -0.01 0.00 0.00 64.34 63.92 1tum n VAL 122 Cb 0.50 -0.94 0.69 0.00 -0.91 0.00 0.00 33.84 33.19 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 0.01 0.87 -0.54 2.52 2.04 -0.86 0.85 117.51 122.40 1tum h ILE 123 Ca -0.52 0.00 0.02 0.00 1.00 0.00 0.00 64.86 65.36 1tum h ILE 123 Cb 2.09 0.95 -0.03 0.00 -0.74 0.00 0.00 36.82 39.09 1tum h ILE 123 CO 0.00 0.00 0.36 0.00 0.00 0.00 0.00 178.15 178.51 1tum h ALA 124 N 1.95 1.67 0.06 1.87 0.00 -1.23 -1.19 119.26 122.40 1tum h ALA 124 Ca 0.04 -0.03 -0.25 0.00 0.00 0.00 0.00 54.91 54.67 1tum h ALA 124 Cb 0.18 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 17.78 1tum h ALA 124 CO -0.00 0.28 -1.08 0.87 0.00 0.00 0.00 179.25 179.32 1tum h LYS 125 N 0.68 0.36 -0.27 0.00 1.79 -1.03 -3.17 116.57 114.93 1tum h LYS 125 Ca 0.21 -0.47 -0.09 0.00 -2.18 0.00 0.00 60.65 58.12 1tum h LYS 125 Cb 0.01 0.15 -0.01 0.00 -1.58 0.00 0.00 32.23 30.79 1tum h LYS 125 CO -0.05 1.16 -0.21 -0.07 -1.08 0.00 0.00 179.45 179.21 1tum h LEU 126 N 0.16 0.49 -1.88 2.94 4.07 -1.04 -0.60 115.31 119.45 1tum h LEU 126 Ca -0.11 -0.15 0.38 0.00 0.08 0.00 0.00 57.88 58.08 1tum h LEU 126 Cb 1.76 -0.13 -0.05 0.00 1.08 0.00 0.00 40.66 43.31 1tum h LEU 126 CO 0.18 0.71 1.02 0.11 -1.08 0.00 0.00 178.44 179.38 1tum h LYS 127 N 0.44 0.00 0.05 1.13 1.57 -0.74 0.77 116.57 119.80 1tum h LYS 127 Ca 0.07 0.00 -0.33 0.00 -1.87 0.00 0.00 60.65 58.52 1tum h LYS 127 Cb 0.61 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 32.88 1tum h LYS 127 CO 0.04 0.00 -1.90 0.54 -0.57 0.00 0.00 179.45 177.56 1tum n ARG 128 N -3.95 0.69 0.00 3.15 1.74 -0.28 -4.83 116.66 113.18 1tum n ARG 128 Ca 0.29 0.26 0.00 0.00 -0.77 0.00 0.00 57.85 57.63 1tum n ARG 128 Cb 1.44 -1.73 0.00 0.00 -1.02 0.00 0.00 32.46 31.15 1tum n ARG 128 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39