#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 -0.83 -3.46 2.12 -0.00 -1.26 -4.00 118.16 110.73 1tum n LYS 2 Ca 0.00 0.63 -0.11 0.00 -0.00 0.00 0.00 58.31 58.83 1tum n LYS 2 Cb 0.00 -1.35 -0.02 0.00 -0.00 0.00 0.00 35.03 33.65 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 -3.54 1.10 0.15 -1.58 2.20 -1.26 -3.83 119.74 112.98 1tum s LYS 3 Ca 0.00 -0.35 -0.23 0.00 -0.36 0.00 0.00 55.97 55.02 1tum s LYS 3 Cb 0.00 0.51 0.07 0.00 -1.51 0.00 0.00 37.83 36.90 1tum s LYS 3 CO 0.00 -0.47 0.62 -0.48 -0.36 0.00 0.00 175.35 174.66 1tum s LEU 4 N -2.52 -0.56 0.34 5.43 0.05 -0.52 -5.00 118.68 115.90 1tum s LEU 4 Ca 0.01 -0.00 0.03 0.00 0.05 0.00 0.00 54.13 54.23 1tum s LEU 4 Cb -0.01 2.56 -0.04 0.00 -2.05 0.00 0.00 46.19 46.65 1tum s LEU 4 CO -0.10 -0.95 0.10 -1.10 -0.55 0.00 0.00 176.35 173.76 1tum s GLN 5 N -3.71 1.69 -0.09 1.48 1.11 -1.26 0.27 119.66 119.15 1tum s GLN 5 Ca 0.01 -1.97 -0.03 0.00 0.01 0.00 0.00 55.36 53.38 1tum s GLN 5 Cb -0.01 -0.55 0.04 0.00 -1.01 0.00 0.00 33.01 31.48 1tum s GLN 5 CO -0.13 -0.34 0.09 0.42 0.01 0.00 0.00 175.29 175.35 1tum s ILE 6 N -3.41 -0.14 -1.45 1.08 1.01 0.37 -2.80 121.20 115.86 1tum s ILE 6 Ca 0.33 0.23 -0.12 0.00 0.00 0.00 0.00 60.65 61.08 1tum s ILE 6 Cb 0.06 -0.32 0.04 0.00 0.01 0.00 0.00 42.46 42.26 1tum s ILE 6 CO 0.15 0.03 2.31 0.00 0.00 0.00 0.00 174.94 177.43 1tum n ALA 7 N 5.30 5.96 -0.63 9.38 0.00 -1.26 -0.69 120.51 138.57 1tum n ALA 7 Ca -0.04 -3.91 0.00 0.00 0.00 0.00 0.00 53.44 49.49 1tum n ALA 7 Cb 0.50 -3.37 0.00 0.00 0.00 0.00 0.00 19.45 16.58 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 4.31 0.00 -2.52 0.00 3.14 -0.99 -4.39 118.33 117.88 1tum n VAL 8 Ca 0.55 0.23 -0.05 0.00 -2.96 0.00 0.00 64.34 62.11 1tum n VAL 8 Cb 0.35 -0.63 0.01 0.00 -1.06 0.00 0.00 33.84 32.51 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 2.19 -1.13 3.17 7.55 0.00 -0.90 -4.52 105.19 111.55 1tum n GLY 9 Ca 0.00 0.81 -0.35 0.00 0.00 0.00 0.00 46.02 46.48 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 0.00 -3.49 -0.61 5.41 -1.24 -4.34 119.36 114.55 1tum n ILE 10 Ca 0.07 -0.19 -0.28 0.00 1.00 0.00 0.00 62.75 63.35 1tum n ILE 10 Cb 0.36 -0.36 -0.13 0.00 -0.71 0.00 0.00 39.64 38.81 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 -2.15 0.03 0.18 1.39 -4.36 -1.26 -1.57 121.20 113.47 1tum s ILE 11 Ca 0.48 -1.31 -0.03 0.00 -0.26 0.00 0.00 60.65 59.52 1tum s ILE 11 Cb -0.04 -1.05 -0.05 0.00 1.25 0.00 0.00 42.46 42.57 1tum s ILE 11 CO 0.67 -0.87 0.40 0.00 0.24 0.00 0.00 174.94 175.38 1tum s ARG 12 N 1.49 3.59 0.00 0.37 1.70 -1.17 -0.96 118.95 123.97 1tum s ARG 12 Ca 0.15 -0.16 0.00 0.00 -0.47 0.00 0.00 55.73 55.24 1tum s ARG 12 Cb -0.20 -2.82 0.00 0.00 -0.57 0.00 0.00 34.95 31.36 1tum s ARG 12 CO -0.14 0.41 0.00 0.27 -1.08 0.00 0.00 175.30 174.77 1tum n ASN 13 N -0.29 0.00 -0.06 -2.89 2.04 -0.58 -4.10 115.26 109.38 1tum n ASN 13 Ca -0.03 0.00 -0.10 0.00 -0.44 0.00 0.00 54.58 54.01 1tum n ASN 13 Cb 0.53 0.00 -0.15 0.00 -2.53 0.00 0.00 39.78 37.63 1tum n ASN 13 CO 0.00 0.00 0.00 1.21 -0.44 0.00 0.00 177.26 178.03 1tum n GLU 14 N 0.00 0.66 0.00 -3.83 2.13 -1.26 -4.80 120.64 113.54 1tum n GLU 14 Ca 0.00 0.17 0.00 0.00 0.66 0.00 0.00 57.16 57.99 1tum n GLU 14 Cb 0.00 -1.67 0.00 0.00 0.27 0.00 0.00 31.44 30.04 1tum n GLU 14 CO 0.00 0.00 0.00 -1.71 -0.41 0.00 0.00 177.13 175.01 1tum n ASN 15 N -2.97 0.00 -2.28 4.31 4.05 -1.26 -4.86 115.26 112.25 1tum n ASN 15 Ca -0.26 0.00 -0.03 0.00 0.45 0.00 0.00 54.58 54.75 1tum n ASN 15 Cb 1.09 0.38 0.09 0.00 1.23 0.00 0.00 39.78 42.56 1tum n ASN 15 CO 0.00 0.00 0.00 -3.20 -3.05 0.00 0.00 177.26 171.01 1tum n ASN 16 N -2.30 -1.25 -4.49 1.20 5.15 -1.26 -4.88 115.26 107.42 1tum n ASN 16 Ca 0.00 -2.05 -0.43 0.00 -0.60 0.00 0.00 54.58 51.51 1tum n ASN 16 Cb 0.00 0.56 -0.03 0.00 -0.53 0.00 0.00 39.78 39.78 1tum n ASN 16 CO 0.00 0.00 0.00 -1.61 1.40 0.00 0.00 177.26 177.05 1tum s GLU 17 N 0.10 3.45 0.38 1.20 8.01 -1.25 -4.23 118.70 126.36 1tum s GLU 17 Ca 0.07 -1.21 -0.24 0.00 0.01 0.00 0.00 54.97 53.60 1tum s GLU 17 Cb 0.34 -4.83 -0.10 0.00 -4.31 0.00 0.00 34.13 25.23 1tum s GLU 17 CO -0.10 -1.95 0.97 0.96 0.01 0.00 0.00 175.26 175.14 1tum s ILE 18 N 3.98 4.19 -0.10 -1.63 -4.36 -1.19 -1.53 121.20 120.56 1tum s ILE 18 Ca 0.35 1.61 -0.02 0.00 -0.26 0.00 0.00 60.65 62.32 1tum s ILE 18 Cb -0.06 -3.79 -0.03 0.00 1.25 0.00 0.00 42.46 39.82 1tum s ILE 18 CO -0.03 -0.06 2.52 0.33 0.24 0.00 0.00 174.94 177.95 1tum n PHE 19 N -0.02 0.43 -2.76 1.37 7.35 -0.13 0.58 117.46 124.29 1tum n PHE 19 Ca 0.04 -1.40 -0.33 0.00 -0.76 0.00 0.00 57.45 55.01 1tum n PHE 19 Cb 0.51 -0.97 -0.06 0.00 0.35 0.00 0.00 39.48 39.32 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 -0.36 4.46 -0.83 -2.13 1.10 -1.07 -2.37 121.20 120.00 1tum s ILE 20 Ca 0.30 1.36 -0.25 0.00 -0.51 0.00 0.00 60.65 61.54 1tum s ILE 20 Cb 0.17 -3.63 -0.07 0.00 0.15 0.00 0.00 42.46 39.08 1tum s ILE 20 CO -0.02 -0.40 2.09 0.28 -2.11 0.00 0.00 174.94 174.79 1tum s THR 21 N -2.27 3.29 -0.01 4.00 -1.32 -1.26 -1.41 115.64 116.67 1tum s THR 21 Ca 0.60 -0.20 -0.13 0.00 -1.21 0.00 0.00 61.69 60.76 1tum s THR 21 Cb -0.09 -3.67 -0.05 0.00 -1.51 0.00 0.00 72.50 67.17 1tum s THR 21 CO 0.18 -0.63 0.36 -0.60 -2.21 0.00 0.00 174.62 171.72 1tum s ARG 22 N 7.62 3.82 -0.61 7.08 6.06 -1.26 -4.34 118.95 137.32 1tum s ARG 22 Ca 0.78 0.30 -0.07 0.00 -2.50 0.00 0.00 55.73 54.24 1tum s ARG 22 Cb -0.09 -3.19 -0.20 0.00 0.06 0.00 0.00 34.95 31.52 1tum s ARG 22 CO 0.05 0.69 1.35 2.89 -2.50 0.00 0.00 175.30 177.78 1tum n ARG 23 N 1.75 0.00 -0.30 5.12 1.85 -1.25 -4.67 116.66 119.16 1tum n ARG 23 Ca -0.14 0.00 -0.04 0.00 -1.00 0.00 0.00 57.85 56.67 1tum n ARG 23 Cb 0.53 -0.65 0.02 0.00 -1.05 0.00 0.00 32.46 31.31 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 6.79 0.02 -3.01 2.89 0.00 -1.96 -3.40 119.26 120.59 1tum h ALA 24 Ca 0.02 0.21 0.00 0.00 0.00 0.00 0.00 54.91 55.14 1tum h ALA 24 Cb 0.70 0.92 0.00 0.00 0.00 0.00 0.00 17.79 19.42 1tum h ALA 24 CO 0.98 -0.67 0.00 0.00 0.00 0.00 0.00 179.25 179.56 1tum n ALA 25 N -3.30 0.00 -0.02 0.00 0.00 -1.26 -4.98 120.51 110.95 1tum n ALA 25 Ca 0.07 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.38 1tum n ALA 25 Cb 0.37 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.72 1tum n ALA 25 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 1tum h ASP 26 N 0.00 0.00 0.00 0.00 3.32 -2.00 -3.46 116.42 114.28 1tum h ASP 26 Ca 0.00 -0.50 0.00 0.00 0.02 0.00 0.00 57.03 56.55 1tum h ASP 26 Cb 0.00 -0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.55 1tum h ASP 26 CO 0.00 0.51 0.00 0.00 -1.72 0.00 0.00 179.24 178.03 1tum n ALA 27 N -2.35 0.00 -1.90 3.45 0.00 -1.26 -4.24 120.51 114.20 1tum n ALA 27 Ca -0.08 0.00 -0.08 0.00 0.00 0.00 0.00 53.44 53.27 1tum n ALA 27 Cb 0.26 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.69 1tum n ALA 27 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1tum n HIS 28 N -1.17 -1.16 -3.02 0.00 8.25 -1.26 -4.78 115.22 112.09 1tum n HIS 28 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 1tum n HIS 28 Cb 0.00 -2.08 0.00 0.00 1.12 0.00 0.00 29.99 29.03 1tum n HIS 28 CO 0.00 0.00 0.00 -1.33 0.64 0.00 0.00 176.34 175.65 1tum n MET 29 N -2.17 0.00 -0.33 -0.41 2.81 -1.26 -5.19 117.12 110.57 1tum n MET 29 Ca -0.09 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 55.80 1tum n MET 29 Cb 0.43 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 32.94 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 -0.68 3.04 0.00 -1.26 -4.91 120.51 113.70 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 -1.71 0.00 0.00 0.00 177.50 175.79 1tum n ASN 31 N -0.42 0.00 -2.76 0.00 5.15 -1.18 -4.88 115.26 111.16 1tum n ASN 31 Ca 0.00 0.00 -0.28 0.00 -0.60 0.00 0.00 54.58 53.70 1tum n ASN 31 Cb 0.00 -0.31 -0.08 0.00 -0.53 0.00 0.00 39.78 38.85 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 3.05 -3.83 1.20 0.00 -1.11 -3.76 118.16 111.71 1tum n LYS 32 Ca 0.00 -1.90 -0.29 0.00 0.00 0.00 0.00 58.31 56.12 1tum n LYS 32 Cb 0.00 -2.42 -0.13 0.00 0.00 0.00 0.00 35.03 32.48 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 -0.36 3.81 0.00 3.14 1.43 -0.60 -3.97 118.68 122.14 1tum s LEU 33 Ca 0.66 -3.15 0.00 0.00 -1.03 0.00 0.00 54.13 50.61 1tum s LEU 33 Cb 0.25 -1.39 0.00 0.00 0.03 0.00 0.00 46.19 45.08 1tum s LEU 33 CO -0.06 -0.19 0.00 1.21 0.23 0.00 0.00 176.35 177.54 1tum n GLU 34 N 2.89 0.00 -3.62 1.70 2.13 -1.26 -3.70 120.64 118.77 1tum n GLU 34 Ca 0.12 0.00 -0.03 0.00 0.66 0.00 0.00 57.16 57.91 1tum n GLU 34 Cb 0.35 0.00 -0.05 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 0.40 -1.16 -0.58 4.31 0.40 -1.26 -4.89 117.98 115.20 1tum s PHE 35 Ca 0.00 2.11 -0.26 0.00 -0.60 0.00 0.00 56.93 58.18 1tum s PHE 35 Cb 0.00 0.70 -0.05 0.00 0.51 0.00 0.00 43.02 44.18 1tum s PHE 35 CO 0.00 -0.58 2.14 -1.25 0.70 0.00 0.00 175.22 176.23 1tum s PRO 36 N 2.38 2.33 0.00 0.24 0.04 -1.26 -4.90 135.00 133.83 1tum s PRO 36 Ca -0.07 0.92 0.00 0.00 0.04 0.00 0.00 61.00 61.89 1tum s PRO 36 Cb -0.09 -4.53 0.00 0.00 0.04 0.00 0.00 34.50 29.93 1tum s PRO 36 CO -0.19 -3.09 0.00 0.41 0.04 0.00 0.00 177.00 174.17 1tum n GLY 37 N 5.94 0.69 0.00 0.56 0.00 -1.26 -4.00 105.19 107.12 1tum n GLY 37 Ca 0.30 -0.13 0.00 0.00 0.00 0.00 0.00 46.02 46.19 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 5.00 0.15 1.65 -0.02 0.00 -1.26 -2.98 105.19 107.72 1tum n GLY 38 Ca 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 46.01 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 -1.83 -2.82 1.61 3.00 -1.26 -4.84 118.16 112.02 1tum n LYS 39 Ca 0.00 1.66 -0.41 0.00 -0.00 0.00 0.00 58.31 59.56 1tum n LYS 39 Cb 0.00 -2.22 -0.05 0.00 0.00 0.00 0.00 35.03 32.76 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 -0.23 4.57 0.00 3.15 -1.16 -1.12 -4.57 121.20 121.84 1tum s ILE 40 Ca -0.04 1.92 0.00 0.00 -0.51 0.00 0.00 60.65 62.02 1tum s ILE 40 Cb 0.00 -4.25 0.00 0.00 0.61 0.00 0.00 42.46 38.82 1tum s ILE 40 CO 0.11 0.34 0.00 -1.84 -2.81 0.00 0.00 174.94 170.74 1tum n GLU 41 N 2.77 0.00 -0.74 3.50 0.28 -1.26 -4.49 120.64 120.70 1tum n GLU 41 Ca 0.01 0.00 -0.32 0.00 -0.16 0.00 0.00 57.16 56.68 1tum n GLU 41 Cb 0.49 0.00 0.14 0.00 1.43 0.00 0.00 31.44 33.51 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 -0.18 -0.47 0.00 3.44 2.81 -1.26 -4.45 117.12 117.01 1tum n MET 42 Ca 0.00 -0.09 0.00 0.00 -1.81 0.00 0.00 57.70 55.80 1tum n MET 42 Cb 0.00 -2.04 0.00 0.00 -0.71 0.00 0.00 33.22 30.47 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 1.09 2.88 0.51 3.03 0.00 -1.26 -4.03 105.19 107.40 1tum n GLY 43 Ca 0.08 0.07 -0.02 0.00 0.00 0.00 0.00 46.02 46.15 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 -3.86 1.61 0.28 -1.26 -5.00 120.64 126.41 1tum n GLU 44 Ca 0.00 -0.23 -0.12 0.00 -0.16 0.00 0.00 57.16 56.65 1tum n GLU 44 Cb 0.00 0.17 -0.12 0.00 1.43 0.00 0.00 31.44 32.92 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 0.03 0.31 3.84 2.01 -1.26 -5.00 115.64 115.56 1tum s THR 45 Ca 0.00 -0.21 0.14 0.00 0.31 0.00 0.00 61.69 61.93 1tum s THR 45 Cb 0.00 -0.20 0.14 0.00 0.01 0.00 0.00 72.50 72.44 1tum s THR 45 CO 0.00 -0.12 1.33 -0.65 -0.69 0.00 0.00 174.62 174.50 1tum h PRO 46 N 5.57 0.00 0.00 4.92 0.11 -1.96 0.15 132.00 140.80 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 1.20 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.31 1tum h PRO 46 CO 0.44 0.00 0.00 0.39 -0.21 0.00 0.00 178.00 178.62 1tum n GLU 47 N -2.27 0.00 0.15 1.05 1.02 -1.26 -1.35 120.64 117.98 1tum n GLU 47 Ca -0.01 0.00 0.19 0.00 -0.02 0.00 0.00 57.16 57.32 1tum n GLU 47 Cb 0.49 -0.52 0.72 0.00 -0.02 0.00 0.00 31.44 32.11 1tum n GLU 47 CO 0.00 0.00 0.00 1.96 1.18 0.00 0.00 177.13 180.27 1tum h GLN 48 N 0.00 0.00 0.24 3.49 4.20 -1.86 0.34 115.11 121.52 1tum h GLN 48 Ca 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.70 1tum h GLN 48 Cb 0.00 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.78 1tum h GLN 48 CO 0.00 0.00 -0.11 0.00 -0.67 0.00 0.00 178.83 178.05 1tum h ALA 49 N 1.33 -0.48 -0.03 3.87 0.00 -0.80 -2.28 119.26 120.87 1tum h ALA 49 Ca 0.16 -0.07 -0.01 0.00 0.00 0.00 0.00 54.91 54.98 1tum h ALA 49 Cb 1.13 0.12 -0.00 0.00 0.00 0.00 0.00 17.79 19.04 1tum h ALA 49 CO -0.00 -0.46 -0.04 -0.24 0.00 0.00 0.00 179.25 178.51 1tum h VAL 50 N -0.68 1.39 -0.70 0.00 3.04 -0.54 -0.41 116.25 118.35 1tum h VAL 50 Ca -0.03 -1.22 0.12 0.00 -1.01 0.00 0.00 66.70 64.55 1tum h VAL 50 Cb 0.25 2.14 -0.08 0.00 -2.01 0.00 0.00 31.29 31.58 1tum h VAL 50 CO 0.05 0.33 0.30 1.62 -1.01 0.00 0.00 177.57 178.86 1tum h VAL 51 N -0.39 0.74 -0.14 1.51 3.04 -0.48 0.81 116.25 121.33 1tum h VAL 51 Ca 0.00 -0.16 -0.22 0.00 -1.01 0.00 0.00 66.70 65.31 1tum h VAL 51 Cb 0.55 0.22 0.01 0.00 -2.01 0.00 0.00 31.29 30.06 1tum h VAL 51 CO 0.01 0.09 -0.79 0.03 -1.01 0.00 0.00 177.57 175.89 1tum h ARG 52 N 0.48 0.77 0.00 4.17 2.47 -1.40 -2.13 114.38 118.73 1tum h ARG 52 Ca 0.37 -0.64 0.00 0.00 -1.26 0.00 0.00 59.98 58.45 1tum h ARG 52 Cb 0.49 0.14 0.00 0.00 -1.65 0.00 0.00 29.97 28.95 1tum h ARG 52 CO -0.34 1.25 0.00 0.93 0.56 0.00 0.00 179.97 182.37 1tum h GLU 53 N 0.52 0.00 0.00 0.04 4.39 0.14 -1.01 114.58 118.67 1tum h GLU 53 Ca -0.06 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.64 1tum h GLU 53 Cb 1.42 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 30.07 1tum h GLU 53 CO 0.16 0.00 -0.01 -0.07 -1.16 0.00 0.00 179.01 177.93 1tum h LEU 54 N 0.00 0.00 0.44 1.33 -0.00 0.12 -3.23 115.31 113.97 1tum h LEU 54 Ca 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 57.88 57.86 1tum h LEU 54 Cb 0.25 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 40.92 1tum h LEU 54 CO 0.00 0.45 -0.21 0.06 -0.00 0.00 0.00 178.44 178.74 1tum h GLN 55 N -0.89 -0.57 -0.59 1.13 3.07 -1.29 -1.64 115.11 114.33 1tum h GLN 55 Ca 0.00 0.04 0.17 0.00 0.09 0.00 0.00 58.65 58.95 1tum h GLN 55 Cb 0.01 0.13 -0.02 0.00 0.08 0.00 0.00 27.48 27.68 1tum h GLN 55 CO 0.00 -0.36 0.83 1.05 0.09 0.00 0.00 178.83 180.44 1tum h GLU 56 N -0.64 0.00 0.00 0.06 -0.00 -1.37 -3.20 114.58 109.43 1tum h GLU 56 Ca -0.06 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.30 1tum h GLU 56 Cb 0.48 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.23 1tum h GLU 56 CO 0.10 0.00 0.00 0.39 -0.00 0.00 0.00 179.01 179.50 1tum n GLU 57 N -3.28 0.00 0.00 1.06 1.02 -0.62 -4.92 120.64 113.90 1tum n GLU 57 Ca 0.12 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.26 1tum n GLU 57 Cb 1.03 -0.00 0.00 0.00 -0.02 0.00 0.00 31.44 32.45 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 -1.18 -5.05 118.33 115.04 1tum n VAL 58 Ca 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 64.34 64.39 1tum n VAL 58 Cb 0.00 -0.19 0.00 0.00 -0.91 0.00 0.00 33.84 32.74 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 0.00 0.00 2.92 0.00 -1.22 -4.98 105.19 104.35 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 0.07 -0.61 -6.64 -1.26 -5.02 119.36 105.90 1tum n ILE 60 Ca 0.00 0.00 0.00 0.00 -1.77 0.00 0.00 62.75 60.98 1tum n ILE 60 Cb 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 39.64 38.20 1tum n ILE 60 CO 0.00 0.00 0.00 0.41 -1.77 0.00 0.00 176.55 175.19 1tum n THR 61 N 0.00 0.00 0.00 7.28 -1.04 -1.26 -4.86 114.28 114.40 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 -2.76 0.00 -0.57 -2.82 -0.02 -1.26 -4.67 135.00 122.89 1tum n PRO 62 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.48 1tum n PRO 62 Cb 0.00 -0.27 0.00 0.00 -0.02 0.00 0.00 33.50 33.21 1tum n PRO 62 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1tum n GLN 63 N 0.00 -1.24 -2.78 -0.52 10.64 -0.93 -3.90 117.38 118.65 1tum n GLN 63 Ca 0.00 0.22 -0.04 0.00 -1.83 0.00 0.00 57.00 55.35 1tum n GLN 63 Cb 0.00 -3.95 -0.01 0.00 -0.86 0.00 0.00 30.24 25.42 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 -1.29 -0.15 -1.07 2.61 -0.00 -1.26 -2.32 115.22 111.74 1tum n HIS 64 Ca 0.00 0.07 -0.36 0.00 -0.00 0.00 0.00 57.72 57.42 1tum n HIS 64 Cb 0.22 -0.32 -0.02 0.00 -0.00 0.00 0.00 29.99 29.86 1tum n HIS 64 CO 0.00 0.00 0.00 1.97 -0.00 0.00 0.00 176.34 178.31 1tum n PHE 65 N -1.42 -0.63 -3.85 1.57 1.16 -1.25 -4.29 117.46 108.76 1tum n PHE 65 Ca -0.04 0.70 -0.12 0.00 -1.87 0.00 0.00 57.45 56.13 1tum n PHE 65 Cb 0.08 -1.49 -0.10 0.00 -1.61 0.00 0.00 39.48 36.35 1tum n PHE 65 CO 0.00 0.00 0.00 0.45 -1.87 0.00 0.00 176.76 175.34 1tum s SER 66 N -0.78 -0.04 -0.04 5.98 0.15 0.18 -4.92 113.70 114.24 1tum s SER 66 Ca 0.49 -0.05 -0.02 0.00 0.70 0.00 0.00 55.95 57.07 1tum s SER 66 Cb -0.68 0.26 -0.01 0.00 -1.71 0.00 0.00 66.02 63.88 1tum s SER 66 CO 0.44 -0.30 0.14 0.25 1.20 0.00 0.00 173.24 174.97 1tum h LEU 67 N 4.62 -0.06 0.00 3.45 6.46 -1.81 2.12 115.31 130.09 1tum h LEU 67 Ca -0.29 0.00 0.00 0.00 -0.12 0.00 0.00 57.88 57.47 1tum h LEU 67 Cb 1.19 0.02 0.00 0.00 -0.73 0.00 0.00 40.66 41.14 1tum h LEU 67 CO 0.40 0.17 0.00 0.33 -0.62 0.00 0.00 178.44 178.72 1tum n PHE 68 N -3.36 0.00 0.00 1.25 7.35 -1.26 -2.92 117.46 118.52 1tum n PHE 68 Ca -0.01 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.68 1tum n PHE 68 Cb 0.03 0.00 0.00 0.00 0.35 0.00 0.00 39.48 39.86 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 -3.29 -3.84 -4.13 1.02 -1.26 -5.10 120.64 104.03 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 -0.02 0.00 -0.02 0.00 0.00 31.44 31.40 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 1.72 0.26 3.49 -2.85 -1.26 -2.87 119.74 116.23 1tum s LYS 70 Ca 0.00 -0.96 0.01 0.00 -1.00 0.00 0.00 55.97 54.03 1tum s LYS 70 Cb 0.00 0.58 -0.04 0.00 -2.06 0.00 0.00 37.83 36.31 1tum s LYS 70 CO 0.00 -0.79 0.13 -0.48 0.10 0.00 0.00 175.35 174.31 1tum s LEU 71 N -2.93 1.54 -0.34 2.77 0.05 -1.26 -4.85 118.68 113.66 1tum s LEU 71 Ca 0.11 -1.45 0.03 0.00 0.05 0.00 0.00 54.13 52.87 1tum s LEU 71 Cb -0.05 0.16 0.16 0.00 -2.05 0.00 0.00 46.19 44.41 1tum s LEU 71 CO 0.06 -0.81 0.40 -0.70 -0.55 0.00 0.00 176.35 174.75 1tum s GLU 72 N -3.98 0.55 -0.18 1.48 2.12 -1.26 -3.01 118.70 114.42 1tum s GLU 72 Ca 0.37 -0.45 -0.29 0.00 0.36 0.00 0.00 54.97 54.96 1tum s GLU 72 Cb 0.07 -0.53 0.00 0.00 0.26 0.00 0.00 34.13 33.93 1tum s GLU 72 CO 0.15 -1.13 1.03 -0.47 -0.54 0.00 0.00 175.26 174.29 1tum s TYR 73 N 1.88 3.41 -0.19 5.30 6.14 -1.21 -4.93 117.35 127.75 1tum s TYR 73 Ca 0.14 1.52 -0.13 0.00 0.64 0.00 0.00 57.07 59.23 1tum s TYR 73 Cb -0.13 -3.24 -0.05 0.00 0.42 0.00 0.00 41.96 38.97 1tum s TYR 73 CO -0.15 -0.37 0.29 -2.00 0.64 0.00 0.00 175.55 173.95 1tum s GLU 74 N 2.71 4.19 0.39 4.97 2.12 -1.26 -2.99 118.70 128.83 1tum s GLU 74 Ca 0.46 0.03 0.08 0.00 0.36 0.00 0.00 54.97 55.89 1tum s GLU 74 Cb -0.16 -3.48 -0.02 0.00 0.26 0.00 0.00 34.13 30.72 1tum s GLU 74 CO 0.11 0.12 0.35 -0.06 -0.54 0.00 0.00 175.26 175.24 1tum s PHE 75 N 0.83 2.77 0.56 5.30 0.40 -0.60 -4.95 117.98 122.30 1tum s PHE 75 Ca 0.15 -0.43 0.33 0.00 -0.60 0.00 0.00 56.93 56.38 1tum s PHE 75 Cb -0.13 -2.05 1.47 0.00 0.51 0.00 0.00 43.02 42.82 1tum s PHE 75 CO 0.05 -0.02 1.79 -1.35 0.70 0.00 0.00 175.22 176.39 1tum h PRO 76 N 1.10 0.00 0.00 0.24 0.11 -2.00 -3.06 132.00 128.39 1tum h PRO 76 Ca -0.42 0.00 -0.12 0.00 0.11 0.00 0.00 66.00 65.57 1tum h PRO 76 Cb 1.26 0.00 -0.12 0.00 0.11 0.00 0.00 31.00 32.25 1tum h PRO 76 CO 0.58 0.00 -0.26 -0.25 -0.21 0.00 0.00 178.00 177.86 1tum n ASP 77 N -3.98 -0.93 -3.47 -2.05 8.00 -1.26 -4.82 116.55 108.05 1tum n ASP 77 Ca 0.20 -1.81 -0.29 0.00 0.71 0.00 0.00 54.79 53.60 1tum n ASP 77 Cb 1.10 0.30 -0.12 0.00 -0.02 0.00 0.00 41.12 42.38 1tum n ASP 77 CO 0.00 0.00 0.00 -0.60 -0.39 0.00 0.00 177.20 176.21 1tum s ARG 78 N 0.01 0.57 -0.38 -1.24 6.06 -1.16 -4.76 118.95 118.05 1tum s ARG 78 Ca 0.01 -1.34 -0.21 0.00 -2.50 0.00 0.00 55.73 51.68 1tum s ARG 78 Cb 0.04 -1.33 0.01 0.00 0.06 0.00 0.00 34.95 33.74 1tum s ARG 78 CO -0.01 -1.21 0.69 -1.58 -2.50 0.00 0.00 175.30 170.69 1tum s HIS 79 N 1.05 3.11 0.21 5.12 2.46 -1.25 -1.55 115.29 124.44 1tum s HIS 79 Ca 0.18 0.31 0.11 0.00 0.47 0.00 0.00 55.06 56.13 1tum s HIS 79 Cb -0.23 -3.30 -0.04 0.00 -0.13 0.00 0.00 32.58 28.87 1tum s HIS 79 CO 0.01 -0.74 -0.19 0.42 -2.47 0.00 0.00 174.74 171.77 1tum s ILE 80 N 2.89 2.60 -0.01 0.89 1.09 -1.16 -1.44 121.20 126.06 1tum s ILE 80 Ca 0.26 -2.03 0.01 0.00 -1.10 0.00 0.00 60.65 57.80 1tum s ILE 80 Cb -0.14 -2.29 0.00 0.00 -1.06 0.00 0.00 42.46 38.98 1tum s ILE 80 CO 0.17 -0.19 -0.04 -0.89 -0.10 0.00 0.00 174.94 173.89 1tum s THR 81 N -1.88 0.39 -0.58 2.92 2.01 0.14 -3.31 115.64 115.33 1tum s THR 81 Ca 0.24 -0.17 0.05 0.00 0.31 0.00 0.00 61.69 62.12 1tum s THR 81 Cb -0.07 -0.35 0.20 0.00 0.01 0.00 0.00 72.50 72.29 1tum s THR 81 CO 0.12 0.13 0.53 -0.11 -0.69 0.00 0.00 174.62 174.61 1tum n LEU 82 N 3.19 2.06 -4.49 4.42 7.94 -1.17 0.14 117.00 129.10 1tum n LEU 82 Ca -0.16 -5.02 -0.50 0.00 -1.11 0.00 0.00 56.01 49.22 1tum n LEU 82 Cb 0.57 -0.25 -0.07 0.00 0.53 0.00 0.00 43.42 44.20 1tum n LEU 82 CO 0.25 1.91 1.76 0.79 -1.11 0.00 0.00 177.39 180.98 1tum n TRP 83 N 1.76 1.70 -2.37 1.96 7.02 0.13 -4.20 117.44 123.44 1tum n TRP 83 Ca 0.25 0.24 -0.43 0.00 -1.02 0.00 0.00 57.50 56.54 1tum n TRP 83 Cb 0.42 -2.55 0.00 0.00 -2.42 0.00 0.00 31.31 26.76 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 9.54 3.63 -2.17 -5.99 3.01 -1.14 -2.11 117.46 122.23 1tum n PHE 84 Ca 0.38 -2.95 -0.30 0.00 1.01 0.00 0.00 57.45 55.59 1tum n PHE 84 Cb 0.24 -2.17 -0.05 0.00 -0.01 0.00 0.00 39.48 37.50 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 1.48 2.03 0.05 1.38 0.52 -1.26 -4.25 118.94 118.90 1tum s TRP 85 Ca 0.43 0.19 -0.31 0.00 0.02 0.00 0.00 56.10 56.43 1tum s TRP 85 Cb 0.07 -4.17 -0.07 0.00 -1.15 0.00 0.00 33.47 28.15 1tum s TRP 85 CO -0.01 -1.59 1.51 -0.51 0.02 0.00 0.00 176.95 176.38 1tum s LEU 86 N 9.25 4.34 0.41 2.99 2.01 0.72 -3.70 118.68 134.71 1tum s LEU 86 Ca 0.65 2.31 0.07 0.00 0.01 0.00 0.00 54.13 57.18 1tum s LEU 86 Cb -0.03 -3.57 -0.05 0.00 0.01 0.00 0.00 46.19 42.56 1tum s LEU 86 CO 0.04 -0.79 0.22 0.68 1.01 0.00 0.00 176.35 177.51 1tum s VAL 87 N 2.32 2.41 0.00 -1.59 -7.23 -0.61 0.51 120.40 116.22 1tum s VAL 87 Ca 0.68 -1.62 0.00 0.00 -1.81 0.00 0.00 61.98 59.23 1tum s VAL 87 Cb -0.36 -3.00 0.00 0.00 0.56 0.00 0.00 36.38 33.58 1tum s VAL 87 CO 0.29 -0.01 0.95 -0.62 -0.31 0.00 0.00 175.10 175.41 1tum n GLU 88 N -1.30 0.00 -1.01 4.82 1.02 -0.98 -3.03 120.64 120.16 1tum n GLU 88 Ca -0.00 -0.93 -0.07 0.00 -0.02 0.00 0.00 57.16 56.14 1tum n GLU 88 Cb 0.64 0.48 -0.06 0.00 -0.02 0.00 0.00 31.44 32.47 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 0.03 -1.48 3.49 -4.01 -1.25 -4.80 116.66 108.63 1tum n ARG 89 Ca -0.26 -0.96 -0.39 0.00 -1.04 0.00 0.00 57.85 55.20 1tum n ARG 89 Cb 0.68 0.50 0.03 0.00 -3.04 0.00 0.00 32.46 30.63 1tum n ARG 89 CO 0.00 0.00 0.00 -2.67 -3.04 0.00 0.00 177.63 171.92 1tum n TRP 90 N -0.03 -0.50 -2.79 2.89 2.14 -1.26 -2.18 117.44 115.72 1tum n TRP 90 Ca -0.27 0.48 -0.41 0.00 2.07 0.00 0.00 57.50 59.37 1tum n TRP 90 Cb 0.68 -1.98 -0.04 0.00 -0.81 0.00 0.00 31.31 29.16 1tum n TRP 90 CO 0.00 0.00 0.00 -2.00 2.07 0.00 0.00 177.69 177.76 1tum s GLU 91 N -2.00 4.61 0.40 -2.67 2.12 -1.26 -4.63 118.70 115.26 1tum s GLU 91 Ca 0.67 1.34 0.00 0.00 0.36 0.00 0.00 54.97 57.34 1tum s GLU 91 Cb -0.48 -3.40 0.00 0.00 0.26 0.00 0.00 34.13 30.51 1tum s GLU 91 CO 0.55 0.15 0.00 0.41 -0.54 0.00 0.00 175.26 175.83 1tum n GLY 92 N 2.50 0.31 3.96 -1.50 0.00 -1.26 -4.43 105.19 104.77 1tum n GLY 92 Ca 0.02 0.22 -0.20 0.00 0.00 0.00 0.00 46.02 46.05 1tum n GLY 92 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1tum s GLU 93 N 0.00 3.28 0.00 1.61 -1.05 -1.26 -5.12 118.70 116.16 1tum s GLU 93 Ca 0.00 -0.88 0.00 0.00 -0.15 0.00 0.00 54.97 53.94 1tum s GLU 93 Cb 0.00 -2.83 0.00 0.00 -0.44 0.00 0.00 34.13 30.86 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 -1.47 0.72 0.00 -4.83 -0.04 -1.26 -4.75 135.00 123.36 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 0.57 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 34.03 1tum n PRO 94 CO 0.00 0.00 0.00 -2.67 -0.04 0.00 0.00 175.50 172.79 1tum n TRP 95 N -0.57 0.00 -0.11 0.54 4.27 -1.26 -4.52 117.44 115.79 1tum n TRP 95 Ca 0.00 0.00 -0.24 0.00 -3.89 0.00 0.00 57.50 53.37 1tum n TRP 95 Cb 0.00 0.00 -0.11 0.00 -1.36 0.00 0.00 31.31 29.84 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 -0.66 3.36 -1.67 0.00 -1.26 -4.43 105.19 100.53 1tum n GLY 96 Ca 0.00 -0.02 -0.42 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 -4.23 0.22 0.00 1.61 2.85 -1.26 -4.32 118.16 113.03 1tum n LYS 97 Ca -0.41 0.08 0.00 0.00 -1.05 0.00 0.00 58.31 56.93 1tum n LYS 97 Cb 0.80 -1.20 0.00 0.00 -0.65 0.00 0.00 35.03 33.98 1tum n LYS 97 CO 0.00 0.00 0.00 -1.91 -0.05 0.00 0.00 177.40 175.44 1tum n GLU 98 N 1.02 0.00 -0.09 -1.58 4.07 -1.16 -4.77 120.64 118.13 1tum n GLU 98 Ca 0.12 0.00 0.07 0.00 -0.06 0.00 0.00 57.16 57.29 1tum n GLU 98 Cb 0.39 0.00 0.11 0.00 -0.06 0.00 0.00 31.44 31.88 1tum n GLU 98 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1tum n GLY 99 N 3.73 1.02 3.77 8.31 0.00 -1.26 -4.99 105.19 115.78 1tum n GLY 99 Ca 0.00 -0.42 -0.29 0.00 0.00 0.00 0.00 46.02 45.31 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 -1.08 0.25 -0.02 1.61 -2.07 -1.26 -4.99 119.66 112.10 1tum s GLN 100 Ca 0.21 -0.03 -0.25 0.00 -1.82 0.00 0.00 55.36 53.46 1tum s GLN 100 Cb 0.13 -1.76 -0.19 0.00 -1.09 0.00 0.00 33.01 30.09 1tum s GLN 100 CO 0.18 -2.74 1.23 -1.00 -1.32 0.00 0.00 175.29 171.64 1tum h PRO 101 N -1.88 -0.06 -4.37 9.60 0.13 -1.95 -3.48 132.00 129.99 1tum h PRO 101 Ca -0.47 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 1tum h PRO 101 Cb 1.29 0.01 0.00 0.00 0.13 0.00 0.00 31.00 32.43 1tum h PRO 101 CO 0.46 0.40 -0.91 0.41 -0.23 0.00 0.00 178.00 178.13 1tum n GLY 102 N 0.19 -5.50 3.18 1.56 0.00 -1.26 -4.95 105.19 98.41 1tum n GLY 102 Ca -0.08 -0.09 -0.12 0.00 0.00 0.00 0.00 46.02 45.72 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 -0.75 0.33 0.06 1.61 -1.05 -0.50 -4.83 118.70 113.58 1tum s GLU 103 Ca 0.00 0.52 -0.37 0.00 -0.15 0.00 0.00 54.97 54.97 1tum s GLU 103 Cb 0.00 0.07 -0.17 0.00 -0.44 0.00 0.00 34.13 33.59 1tum s GLU 103 CO 0.00 -0.09 1.37 0.91 0.95 0.00 0.00 175.26 178.40 1tum n TRP 104 N 3.47 1.55 -4.11 4.83 8.01 -1.22 -2.61 117.44 127.35 1tum n TRP 104 Ca -0.18 0.63 -0.33 0.00 -1.31 0.00 0.00 57.50 56.31 1tum n TRP 104 Cb 0.56 -2.34 -0.16 0.00 -2.01 0.00 0.00 31.31 27.36 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 0.70 2.94 -1.44 -0.99 1.75 0.20 -4.85 119.30 117.61 1tum s MET 105 Ca 0.85 -0.87 -0.14 0.00 -1.25 0.00 0.00 55.69 54.29 1tum s MET 105 Cb -0.96 -2.61 0.01 0.00 2.84 0.00 0.00 34.83 34.11 1tum s MET 105 CO 0.48 -0.24 2.34 -1.13 -0.65 0.00 0.00 175.02 175.82 1tum n SER 106 N 4.61 4.66 -0.07 1.11 3.41 -1.26 -3.18 113.62 122.90 1tum n SER 106 Ca -0.20 -2.78 -0.09 0.00 -0.26 0.00 0.00 58.87 55.54 1tum n SER 106 Cb 0.49 -1.60 -0.07 0.00 -0.26 0.00 0.00 64.21 62.77 1tum n SER 106 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 175.04 175.13 1tum h LEU 107 N 9.67 0.00 -1.22 1.04 6.46 -1.96 -3.50 115.31 125.79 1tum h LEU 107 Ca 0.61 -0.51 0.00 0.00 -0.12 0.00 0.00 57.88 57.86 1tum h LEU 107 Cb 0.57 0.00 0.00 0.00 -0.73 0.00 0.00 40.66 40.50 1tum h LEU 107 CO 1.87 0.85 0.00 0.52 -0.62 0.00 0.00 178.44 181.07 1tum n VAL 108 N -4.65 -1.37 -3.39 1.05 0.31 -1.26 -4.85 118.33 104.17 1tum n VAL 108 Ca -0.09 0.00 -0.25 0.00 -0.01 0.00 0.00 64.34 64.00 1tum n VAL 108 Cb 0.31 -1.91 0.02 0.00 -0.91 0.00 0.00 33.84 31.36 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 0.94 0.09 3.01 2.92 0.00 -1.25 -4.77 105.19 106.12 1tum n GLY 109 Ca 0.00 0.73 -0.37 0.00 0.00 0.00 0.00 46.02 46.38 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 0.37 -4.46 0.00 0.99 4.32 -1.25 -4.81 117.00 112.17 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 0.61 -0.64 0.00 0.00 -1.62 0.00 0.00 43.42 41.78 1tum n LEU 110 CO 0.35 -4.25 0.03 -3.20 -1.22 0.00 0.00 177.39 169.11 1tum n ASN 111 N 3.41 0.00 0.00 -1.43 5.15 -1.25 -4.09 115.26 117.05 1tum n ASN 111 Ca -0.02 -1.00 0.00 0.00 -0.60 0.00 0.00 54.58 52.96 1tum n ASN 111 Cb 0.66 0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.91 1tum n ASN 111 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1tum n ALA 112 N 0.00 0.00 0.14 5.20 0.00 -1.26 -4.64 120.51 119.95 1tum n ALA 112 Ca 0.00 0.00 0.03 0.00 0.00 0.00 0.00 53.44 53.47 1tum n ALA 112 Cb 0.29 -0.40 0.02 0.00 0.00 0.00 0.00 19.45 19.36 1tum n ALA 112 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.50 177.72 1tum h ASP 113 N 0.00 0.00 0.00 0.00 1.82 -1.95 -3.23 116.42 113.06 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 0.47 -1.21 0.47 -1.61 0.00 0.00 179.24 177.36 1tum n ASP 114 N -3.18 0.78 -4.90 2.28 8.00 -1.26 -4.05 116.55 114.22 1tum n ASP 114 Ca 0.01 -0.65 -0.31 0.00 0.71 0.00 0.00 54.79 54.55 1tum n ASP 114 Cb 0.73 1.28 -0.04 0.00 -0.02 0.00 0.00 41.12 43.06 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 3.47 0.33 1.24 0.40 -1.22 -1.55 117.98 117.68 1tum s PHE 115 Ca 0.03 0.56 -0.29 0.00 -0.60 0.00 0.00 56.93 56.63 1tum s PHE 115 Cb 0.14 -2.01 -0.10 0.00 0.51 0.00 0.00 43.02 41.55 1tum s PHE 115 CO 0.79 0.39 1.32 -1.25 0.70 0.00 0.00 175.22 177.17 1tum s PRO 116 N -2.83 4.34 0.45 0.24 0.04 -1.24 -4.89 135.00 131.11 1tum s PRO 116 Ca 0.41 2.23 0.13 0.00 0.04 0.00 0.00 61.00 63.81 1tum s PRO 116 Cb -0.12 -3.07 1.02 0.00 0.04 0.00 0.00 34.50 32.37 1tum s PRO 116 CO 0.25 -0.21 2.04 -1.00 0.04 0.00 0.00 177.00 178.12 1tum h PRO 117 N 3.45 0.14 -0.94 0.56 0.13 -1.93 -3.01 132.00 130.40 1tum h PRO 117 Ca -0.49 -0.02 0.27 0.00 -0.87 0.00 0.00 66.00 64.90 1tum h PRO 117 Cb 1.23 -0.03 -0.16 0.00 0.13 0.00 0.00 31.00 32.17 1tum h PRO 117 CO 0.66 0.19 0.18 0.00 -0.23 0.00 0.00 178.00 178.81 1tum h ALA 118 N 1.83 1.34 -1.00 -0.56 0.00 -2.02 0.33 119.26 119.18 1tum h ALA 118 Ca 0.03 0.28 -0.76 0.00 0.00 0.00 0.00 54.91 54.47 1tum h ALA 118 Cb 0.16 0.44 -0.26 0.00 0.00 0.00 0.00 17.79 18.13 1tum h ALA 118 CO 0.01 -0.58 1.03 0.09 0.00 0.00 0.00 179.25 179.80 1tum n ASN 119 N -5.34 7.44 -0.03 0.00 3.02 -1.14 -4.68 115.26 114.53 1tum n ASN 119 Ca 0.24 -3.76 -0.08 0.00 -0.03 0.00 0.00 54.58 50.95 1tum n ASN 119 Cb 0.79 -1.10 0.09 0.00 -0.61 0.00 0.00 39.78 38.95 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 3.20 0.63 -0.68 3.52 5.08 -0.53 -1.57 114.58 124.24 1tum h GLU 120 Ca 0.55 -0.32 0.10 0.00 -1.00 0.00 0.00 59.36 58.69 1tum h GLU 120 Cb 0.12 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.33 1tum h GLU 120 CO 1.36 0.91 0.45 -1.35 -1.00 0.00 0.00 179.01 179.38 1tum h PRO 121 N 0.53 0.53 0.00 2.33 0.11 -1.84 0.43 132.00 134.09 1tum h PRO 121 Ca 0.05 -0.03 -0.38 0.00 0.11 0.00 0.00 66.00 65.74 1tum h PRO 121 Cb 0.90 -0.12 -0.07 0.00 0.11 0.00 0.00 31.00 31.82 1tum h PRO 121 CO 0.08 0.35 -2.44 0.28 -0.21 0.00 0.00 178.00 176.07 1tum n VAL 122 N -4.48 1.46 0.31 3.15 0.31 -1.22 -4.00 118.33 113.86 1tum n VAL 122 Ca 0.11 -0.67 0.13 0.00 -0.01 0.00 0.00 64.34 63.90 1tum n VAL 122 Cb 0.35 -1.09 0.58 0.00 -0.91 0.00 0.00 33.84 32.77 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 0.00 0.00 2.52 1.08 -1.13 -0.41 117.51 119.57 1tum h ILE 123 Ca -0.56 -0.18 -0.03 0.00 -0.39 0.00 0.00 64.86 63.69 1tum h ILE 123 Cb 2.02 0.89 -0.00 0.00 -3.07 0.00 0.00 36.82 36.66 1tum h ILE 123 CO -0.04 0.00 -0.14 0.00 -0.69 0.00 0.00 178.15 177.28 1tum h ALA 124 N 2.15 1.76 0.23 1.87 0.00 -0.27 -1.92 119.26 123.07 1tum h ALA 124 Ca 0.00 -0.13 -0.34 0.00 0.00 0.00 0.00 54.91 54.45 1tum h ALA 124 Cb 0.26 -0.02 0.03 0.00 0.00 0.00 0.00 17.79 18.05 1tum h ALA 124 CO 0.00 0.18 -1.54 0.87 0.00 0.00 0.00 179.25 178.76 1tum h LYS 125 N 0.00 0.48 0.00 0.00 1.79 -1.28 -3.24 116.57 114.32 1tum h LYS 125 Ca -0.00 -0.82 -0.01 0.00 -2.18 0.00 0.00 60.65 57.64 1tum h LYS 125 Cb 0.25 0.30 -0.00 0.00 -1.58 0.00 0.00 32.23 31.20 1tum h LYS 125 CO 0.02 1.39 -0.07 -0.07 -1.08 0.00 0.00 179.45 179.64 1tum h LEU 126 N 0.13 0.00 -1.89 2.94 -0.00 -1.38 -0.87 115.31 114.25 1tum h LEU 126 Ca -0.27 0.00 0.19 0.00 -0.00 0.00 0.00 57.88 57.80 1tum h LEU 126 Cb 2.14 0.00 -0.03 0.00 -0.00 0.00 0.00 40.66 42.76 1tum h LEU 126 CO 0.24 0.07 0.50 0.11 -0.00 0.00 0.00 178.44 179.37 1tum h LYS 127 N 0.00 0.10 0.00 1.13 1.57 -1.39 0.70 116.57 118.68 1tum h LYS 127 Ca -0.00 -0.01 -0.21 0.00 -1.87 0.00 0.00 60.65 58.56 1tum h LYS 127 Cb 0.38 -0.02 -0.03 0.00 0.08 0.00 0.00 32.23 32.64 1tum h LYS 127 CO 0.01 0.07 -1.32 0.00 -0.57 0.00 0.00 179.45 177.63 1tum h ARG 128 N 0.10 0.00 0.00 3.15 3.08 -1.33 -3.42 114.38 115.97 1tum h ARG 128 Ca 0.35 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.40 1tum h ARG 128 Cb 1.22 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.27 1tum h ARG 128 CO -0.04 0.51 0.00 1.28 -1.07 0.00 0.00 179.97 180.65