#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 2.25 -0.12 2.12 0.00 -1.26 -5.13 119.74 117.59 1tum s LYS 2 Ca 0.00 -1.46 -0.22 0.00 0.00 0.00 0.00 55.97 54.29 1tum s LYS 2 Cb 0.00 0.63 0.05 0.00 0.00 0.00 0.00 37.83 38.51 1tum s LYS 2 CO 0.00 -1.05 0.56 0.21 0.00 0.00 0.00 175.35 175.06 1tum s LYS 3 N -2.27 0.80 0.30 1.78 2.20 -1.26 -3.42 119.74 117.87 1tum s LYS 3 Ca 0.16 0.43 0.04 0.00 -0.36 0.00 0.00 55.97 56.25 1tum s LYS 3 Cb -0.05 0.38 -0.03 0.00 -1.51 0.00 0.00 37.83 36.62 1tum s LYS 3 CO 0.12 -0.18 0.27 -0.48 -0.36 0.00 0.00 175.35 174.72 1tum s LEU 4 N -0.49 1.54 0.27 5.43 0.05 -0.61 -5.02 118.68 119.85 1tum s LEU 4 Ca -0.06 -1.65 0.01 0.00 0.05 0.00 0.00 54.13 52.48 1tum s LEU 4 Cb -0.03 0.63 -0.03 0.00 -2.05 0.00 0.00 46.19 44.71 1tum s LEU 4 CO 0.04 -1.04 0.24 -1.10 -0.55 0.00 0.00 176.35 173.94 1tum s GLN 5 N -3.55 1.50 -0.05 1.48 1.11 -1.26 0.11 119.66 119.00 1tum s GLN 5 Ca 0.39 -1.76 -0.02 0.00 0.01 0.00 0.00 55.36 53.98 1tum s GLN 5 Cb 0.03 0.32 0.04 0.00 -1.01 0.00 0.00 33.01 32.39 1tum s GLN 5 CO 0.24 -0.54 0.10 0.42 0.01 0.00 0.00 175.29 175.52 1tum s ILE 6 N -3.78 -0.13 -1.42 1.08 1.01 0.16 -2.71 121.20 115.42 1tum s ILE 6 Ca 0.38 0.30 -0.07 0.00 0.00 0.00 0.00 60.65 61.26 1tum s ILE 6 Cb 0.04 -0.20 0.05 0.00 0.01 0.00 0.00 42.46 42.37 1tum s ILE 6 CO 0.18 0.13 2.56 0.00 0.00 0.00 0.00 174.94 177.81 1tum n ALA 7 N 4.79 7.04 -1.00 9.38 0.00 -1.26 -1.18 120.51 138.28 1tum n ALA 7 Ca -0.15 -3.91 0.00 0.00 0.00 0.00 0.00 53.44 49.38 1tum n ALA 7 Cb 0.50 -2.97 0.00 0.00 0.00 0.00 0.00 19.45 16.99 1tum n ALA 7 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.50 179.05 1tum n VAL 8 N 2.32 0.00 -1.77 0.00 3.14 -1.19 -4.27 118.33 116.56 1tum n VAL 8 Ca 0.68 0.04 -0.00 0.00 -2.96 0.00 0.00 64.34 62.10 1tum n VAL 8 Cb 0.24 -0.11 0.00 0.00 -1.06 0.00 0.00 33.84 32.91 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 2.65 -2.89 3.08 7.55 0.00 -0.98 -4.48 105.19 110.12 1tum n GLY 9 Ca 0.00 -0.06 -0.23 0.00 0.00 0.00 0.00 46.02 45.73 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 0.08 0.00 -3.42 -0.61 5.41 -1.24 -4.44 119.36 115.14 1tum n ILE 10 Ca 0.00 -0.10 -0.23 0.00 1.00 0.00 0.00 62.75 63.42 1tum n ILE 10 Cb 0.01 -0.47 -0.10 0.00 -0.71 0.00 0.00 39.64 38.37 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 -2.11 -0.12 0.98 1.39 -4.36 -1.26 -1.61 121.20 114.11 1tum s ILE 11 Ca 0.41 -1.21 -0.15 0.00 -0.26 0.00 0.00 60.65 59.44 1tum s ILE 11 Cb -0.06 -0.91 0.19 0.00 1.25 0.00 0.00 42.46 42.92 1tum s ILE 11 CO 0.44 -0.75 1.19 -0.13 0.24 0.00 0.00 174.94 175.93 1tum s ARG 12 N 1.44 0.52 0.00 0.37 0.52 -1.15 -1.37 118.95 119.29 1tum s ARG 12 Ca 0.16 -0.01 0.00 0.00 -0.52 0.00 0.00 55.73 55.36 1tum s ARG 12 Cb -0.18 -1.79 0.00 0.00 0.52 0.00 0.00 34.95 33.49 1tum s ARG 12 CO -0.08 -2.56 0.00 0.27 0.02 0.00 0.00 175.30 172.95 1tum n ASN 13 N -3.96 0.00 -0.02 0.23 6.94 0.40 -4.27 115.26 114.59 1tum n ASN 13 Ca 0.11 0.00 -0.05 0.00 -0.02 0.00 0.00 54.58 54.62 1tum n ASN 13 Cb 0.59 0.29 -0.12 0.00 -2.36 0.00 0.00 39.78 38.18 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 -2.08 0.64 0.00 -3.83 4.07 -1.26 -4.79 120.64 113.39 1tum n GLU 14 Ca 0.00 0.19 0.00 0.00 -0.06 0.00 0.00 57.16 57.29 1tum n GLU 14 Cb 0.00 -1.74 0.00 0.00 -0.06 0.00 0.00 31.44 29.64 1tum n GLU 14 CO 0.00 0.00 0.00 -1.71 -0.06 0.00 0.00 177.13 175.36 1tum n ASN 15 N -2.90 0.00 -1.90 4.31 5.15 -1.26 -4.88 115.26 113.78 1tum n ASN 15 Ca -0.17 0.00 -0.04 0.00 -0.60 0.00 0.00 54.58 53.77 1tum n ASN 15 Cb 0.97 0.22 0.04 0.00 -0.53 0.00 0.00 39.78 40.48 1tum n ASN 15 CO 0.00 0.00 0.00 -3.20 1.40 0.00 0.00 177.26 175.46 1tum n ASN 16 N -1.90 -1.25 -4.50 1.20 4.05 -1.26 -4.86 115.26 106.74 1tum n ASN 16 Ca 0.00 -2.12 -0.42 0.00 0.45 0.00 0.00 54.58 52.49 1tum n ASN 16 Cb 0.00 0.51 -0.03 0.00 1.23 0.00 0.00 39.78 41.49 1tum n ASN 16 CO 0.00 0.00 0.00 -1.61 -3.05 0.00 0.00 177.26 172.60 1tum s GLU 17 N 0.07 3.41 0.24 1.20 2.02 -1.24 -4.12 118.70 120.27 1tum s GLU 17 Ca 0.05 -1.08 -0.24 0.00 0.02 0.00 0.00 54.97 53.72 1tum s GLU 17 Cb 0.24 -4.76 -0.09 0.00 0.10 0.00 0.00 34.13 29.62 1tum s GLU 17 CO -0.07 -1.99 0.82 0.96 0.02 0.00 0.00 175.26 175.01 1tum s ILE 18 N 4.26 4.36 -0.09 -1.63 -0.00 -1.07 -0.45 121.20 126.57 1tum s ILE 18 Ca 0.35 1.64 -0.04 0.00 -0.00 0.00 0.00 60.65 62.60 1tum s ILE 18 Cb -0.07 -4.03 -0.11 0.00 -0.00 0.00 0.00 42.46 38.25 1tum s ILE 18 CO -0.01 0.31 2.93 0.33 -0.00 0.00 0.00 174.94 178.50 1tum n PHE 19 N 1.00 0.34 -2.77 1.37 7.35 -0.47 0.11 117.46 124.39 1tum n PHE 19 Ca -0.02 -1.46 -0.32 0.00 -0.76 0.00 0.00 57.45 54.89 1tum n PHE 19 Cb 0.50 -1.21 -0.05 0.00 0.35 0.00 0.00 39.48 39.06 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 0.02 4.54 -0.82 -2.13 1.10 -1.00 -2.39 121.20 120.51 1tum s ILE 20 Ca 0.44 1.20 -0.25 0.00 -0.51 0.00 0.00 60.65 61.53 1tum s ILE 20 Cb 0.23 -3.65 -0.10 0.00 0.15 0.00 0.00 42.46 39.09 1tum s ILE 20 CO -0.03 -0.42 2.23 0.28 -2.11 0.00 0.00 174.94 174.89 1tum s THR 21 N -2.29 3.18 -0.53 4.00 -1.32 -1.26 -0.94 115.64 116.48 1tum s THR 21 Ca 0.58 -0.14 -0.22 0.00 -1.21 0.00 0.00 61.69 60.70 1tum s THR 21 Cb -0.10 -3.40 0.05 0.00 -1.51 0.00 0.00 72.50 67.54 1tum s THR 21 CO 0.21 -0.38 0.81 -0.60 -2.21 0.00 0.00 174.62 172.45 1tum s ARG 22 N 8.15 3.26 0.00 7.08 6.06 -1.26 -4.32 118.95 137.92 1tum s ARG 22 Ca 0.84 -0.49 0.00 0.00 -2.50 0.00 0.00 55.73 53.58 1tum s ARG 22 Cb -0.11 -4.06 0.00 0.00 0.06 0.00 0.00 34.95 30.84 1tum s ARG 22 CO 0.05 -1.35 0.00 2.89 -2.50 0.00 0.00 175.30 174.39 1tum n ARG 23 N 6.91 0.00 -0.37 5.12 1.85 -1.19 -4.64 116.66 124.34 1tum n ARG 23 Ca -0.01 0.00 -0.01 0.00 -1.00 0.00 0.00 57.85 56.83 1tum n ARG 23 Cb 0.47 0.00 0.05 0.00 -1.05 0.00 0.00 32.46 31.92 1tum n ARG 23 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1tum n ALA 24 N -0.03 -0.10 -1.58 2.89 0.00 -1.26 -4.41 120.51 116.02 1tum n ALA 24 Ca 0.00 0.97 -0.15 0.00 0.00 0.00 0.00 53.44 54.26 1tum n ALA 24 Cb 0.00 -0.44 0.15 0.00 0.00 0.00 0.00 19.45 19.16 1tum n ALA 24 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1tum n ALA 25 N -3.50 -1.31 -2.36 0.00 0.00 -1.26 -4.89 120.51 107.19 1tum n ALA 25 Ca 0.10 -1.25 -0.43 0.00 0.00 0.00 0.00 53.44 51.87 1tum n ALA 25 Cb 0.39 -0.07 0.00 0.00 0.00 0.00 0.00 19.45 19.78 1tum n ALA 25 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 1tum n ASP 26 N -3.73 4.66 0.04 0.00 5.75 -1.26 -4.74 116.55 117.28 1tum n ASP 26 Ca 0.12 -2.90 0.14 0.00 -0.01 0.00 0.00 54.79 52.14 1tum n ASP 26 Cb 0.42 -1.73 0.61 0.00 -1.03 0.00 0.00 41.12 39.40 1tum n ASP 26 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1tum h ALA 27 N 7.15 2.20 0.00 2.12 0.00 -1.90 -3.44 119.26 125.38 1tum h ALA 27 Ca 0.48 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.38 1tum h ALA 27 Cb 0.81 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.58 1tum h ALA 27 CO 1.57 -0.30 0.00 1.58 0.00 0.00 0.00 179.25 182.10 1tum n HIS 28 N -4.45 0.00 0.00 0.00 -0.00 -1.26 -4.83 115.22 104.68 1tum n HIS 28 Ca 0.06 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.24 1tum n HIS 28 Cb 0.38 -1.15 0.00 0.00 -0.12 0.00 0.00 29.99 29.10 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 -0.86 0.00 0.00 1.57 2.81 -1.26 -5.09 117.12 114.29 1tum n MET 29 Ca 0.00 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 55.89 1tum n MET 29 Cb 0.24 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 32.75 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 1.84 3.04 0.00 -1.26 -4.98 120.51 116.14 1tum n ALA 30 Ca 0.00 0.00 0.06 0.00 0.00 0.00 0.00 53.44 53.50 1tum n ALA 30 Cb 0.00 0.00 0.35 0.00 0.00 0.00 0.00 19.45 19.80 1tum n ALA 30 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1tum n ASN 31 N 0.00 0.00 -1.95 0.00 4.13 -1.21 -4.03 115.26 112.21 1tum n ASN 31 Ca 0.00 -1.47 -0.12 0.00 1.68 0.00 0.00 54.58 54.67 1tum n ASN 31 Cb 0.00 0.00 -0.11 0.00 -1.54 0.00 0.00 39.78 38.13 1tum n ASN 31 CO 0.00 0.00 0.00 1.17 0.28 0.00 0.00 177.26 178.71 1tum n LYS 32 N -0.70 1.82 -3.89 3.52 0.00 -1.16 -3.52 118.16 114.22 1tum n LYS 32 Ca 0.09 -0.98 -0.32 0.00 0.00 0.00 0.00 58.31 57.10 1tum n LYS 32 Cb 0.04 -1.77 -0.13 0.00 0.00 0.00 0.00 35.03 33.17 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 -0.38 4.61 0.00 3.14 1.43 -0.82 -3.13 118.68 123.52 1tum s LEU 33 Ca 0.49 -2.90 0.00 0.00 -1.03 0.00 0.00 54.13 50.69 1tum s LEU 33 Cb 0.25 -1.70 0.00 0.00 0.03 0.00 0.00 46.19 44.77 1tum s LEU 33 CO -0.03 -0.28 0.00 1.21 0.23 0.00 0.00 176.35 177.48 1tum n GLU 34 N 3.31 0.00 -3.67 1.70 2.13 -1.26 -3.76 120.64 119.09 1tum n GLU 34 Ca 0.06 0.00 -0.08 0.00 0.66 0.00 0.00 57.16 57.79 1tum n GLU 34 Cb 0.34 0.00 -0.09 0.00 0.27 0.00 0.00 31.44 31.97 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 1.94 -0.86 -0.67 4.31 0.40 -1.26 -4.86 117.98 116.97 1tum s PHE 35 Ca 0.00 1.73 -0.26 0.00 -0.60 0.00 0.00 56.93 57.80 1tum s PHE 35 Cb 0.00 0.46 -0.03 0.00 0.51 0.00 0.00 43.02 43.97 1tum s PHE 35 CO 0.00 -0.45 1.88 -1.25 0.70 0.00 0.00 175.22 176.10 1tum s PRO 36 N 1.66 2.61 0.20 0.24 0.04 -1.26 -4.82 135.00 133.67 1tum s PRO 36 Ca -0.09 0.41 0.02 0.00 0.04 0.00 0.00 61.00 61.38 1tum s PRO 36 Cb -0.07 -4.53 0.02 0.00 0.04 0.00 0.00 34.50 29.95 1tum s PRO 36 CO -0.16 -2.87 0.16 0.41 0.04 0.00 0.00 177.00 174.57 1tum n GLY 37 N 5.95 2.88 0.42 0.56 0.00 -1.20 -4.26 105.19 109.54 1tum n GLY 37 Ca 0.25 -2.21 -0.00 0.00 0.00 0.00 0.00 46.02 44.05 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 2.57 0.80 2.38 -0.02 0.00 -1.26 0.75 105.19 110.41 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 -4.92 -2.82 1.61 3.00 -1.26 -4.72 118.16 109.05 1tum n LYS 39 Ca -0.01 3.58 -0.41 0.00 -0.00 0.00 0.00 58.31 61.47 1tum n LYS 39 Cb 0.41 -4.59 -0.04 0.00 0.00 0.00 0.00 35.03 30.82 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 -0.58 4.88 0.00 3.15 2.07 -1.10 -4.38 121.20 125.24 1tum s ILE 40 Ca -0.04 1.87 0.00 0.00 -1.41 0.00 0.00 60.65 61.08 1tum s ILE 40 Cb 0.00 -4.23 0.00 0.00 0.13 0.00 0.00 42.46 38.36 1tum s ILE 40 CO 0.10 0.21 0.00 -1.84 -1.91 0.00 0.00 174.94 171.50 1tum n GLU 41 N 3.72 0.00 -1.25 3.50 0.28 -1.26 -4.64 120.64 120.99 1tum n GLU 41 Ca 0.03 0.00 -0.37 0.00 -0.16 0.00 0.00 57.16 56.67 1tum n GLU 41 Cb 0.51 0.00 0.06 0.00 1.43 0.00 0.00 31.44 33.44 1tum n GLU 41 CO 0.00 0.00 0.00 -0.12 -0.16 0.00 0.00 177.13 176.85 1tum n MET 42 N -0.10 0.25 0.00 3.44 1.56 -1.26 -4.31 117.12 116.70 1tum n MET 42 Ca 0.00 0.11 0.00 0.00 -0.27 0.00 0.00 57.70 57.54 1tum n MET 42 Cb 0.00 -1.64 0.00 0.00 2.15 0.00 0.00 33.22 33.73 1tum n MET 42 CO 0.00 0.00 0.00 0.41 -0.73 0.00 0.00 175.97 175.65 1tum n GLY 43 N 1.91 2.53 0.42 -5.12 0.00 -1.26 -3.89 105.19 99.78 1tum n GLY 43 Ca 0.09 0.35 -0.01 0.00 0.00 0.00 0.00 46.02 46.45 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 9.85 0.00 -3.86 1.61 0.28 -1.26 -5.01 120.64 122.25 1tum n GLU 44 Ca 0.00 -0.18 -0.12 0.00 -0.16 0.00 0.00 57.16 56.70 1tum n GLU 44 Cb 0.00 0.20 -0.14 0.00 1.43 0.00 0.00 31.44 32.93 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 -0.00 0.56 3.84 2.01 -1.26 -5.00 115.64 115.79 1tum s THR 45 Ca 0.00 0.01 0.21 0.00 0.31 0.00 0.00 61.69 62.22 1tum s THR 45 Cb 0.00 -0.03 0.21 0.00 0.01 0.00 0.00 72.50 72.69 1tum s THR 45 CO 0.00 0.00 1.62 -0.65 -0.69 0.00 0.00 174.62 174.90 1tum h PRO 46 N 6.17 0.00 0.00 4.92 0.11 -1.96 0.19 132.00 141.42 1tum h PRO 46 Ca -0.25 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.86 1tum h PRO 46 Cb 1.21 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.32 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 -2.65 0.00 -0.52 1.05 1.02 -1.26 -1.44 120.64 116.83 1tum n GLU 47 Ca -0.01 0.00 0.45 0.00 -0.02 0.00 0.00 57.16 57.57 1tum n GLU 47 Cb 0.50 -0.17 0.77 0.00 -0.02 0.00 0.00 31.44 32.52 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 0.37 3.49 4.20 -1.89 0.38 115.11 121.65 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 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.78 1tum h GLN 48 CO 0.00 0.00 -0.18 0.00 -0.67 0.00 0.00 178.83 177.98 1tum h ALA 49 N 1.11 -0.53 -0.23 3.87 0.00 -0.74 -0.27 119.26 122.46 1tum h ALA 49 Ca 0.76 -0.11 -0.04 0.00 0.00 0.00 0.00 54.91 55.52 1tum h ALA 49 Cb 3.15 0.19 -0.01 0.00 0.00 0.00 0.00 17.79 21.12 1tum h ALA 49 CO -0.01 -0.50 -0.03 -0.24 0.00 0.00 0.00 179.25 178.48 1tum h VAL 50 N -1.03 1.27 -0.31 0.00 3.04 0.16 0.36 116.25 119.73 1tum h VAL 50 Ca -0.05 -0.98 0.00 0.00 -1.01 0.00 0.00 66.70 64.66 1tum h VAL 50 Cb 0.38 1.44 -0.02 0.00 -2.01 0.00 0.00 31.29 31.08 1tum h VAL 50 CO 0.08 0.30 0.20 1.62 -1.01 0.00 0.00 177.57 178.77 1tum h VAL 51 N 0.18 1.08 0.00 1.51 3.04 -0.49 0.82 116.25 122.40 1tum h VAL 51 Ca 0.06 -0.16 -0.02 0.00 -1.01 0.00 0.00 66.70 65.57 1tum h VAL 51 Cb 0.46 0.64 -0.00 0.00 -2.01 0.00 0.00 31.29 30.38 1tum h VAL 51 CO 0.02 0.08 -0.11 0.03 -1.01 0.00 0.00 177.57 176.58 1tum h ARG 52 N 0.42 0.00 0.00 4.17 2.47 -0.98 -0.52 114.38 119.94 1tum h ARG 52 Ca 0.11 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.83 1tum h ARG 52 Cb -0.04 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.28 1tum h ARG 52 CO -0.02 0.11 0.00 0.93 0.56 0.00 0.00 179.97 181.55 1tum h GLU 53 N 0.00 0.00 0.20 0.04 4.39 0.11 -1.55 114.58 117.77 1tum h GLU 53 Ca -0.00 0.00 -0.27 0.00 0.34 0.00 0.00 59.36 59.43 1tum h GLU 53 Cb 0.79 0.00 0.03 0.00 -0.10 0.00 0.00 28.75 29.47 1tum h GLU 53 CO 0.01 0.00 -1.18 -0.07 -1.16 0.00 0.00 179.01 176.62 1tum h LEU 54 N 0.00 0.69 0.18 1.33 -0.00 0.22 -3.20 115.31 114.52 1tum h LEU 54 Ca 0.00 -0.93 -0.24 0.00 -0.00 0.00 0.00 57.88 56.71 1tum h LEU 54 Cb 0.90 -0.22 0.03 0.00 -0.00 0.00 0.00 40.66 41.37 1tum h LEU 54 CO 0.00 1.57 -1.07 1.56 -0.00 0.00 0.00 178.44 180.50 1tum h GLN 55 N -0.08 0.40 -0.08 1.13 4.20 -1.32 -3.24 115.11 116.14 1tum h GLN 55 Ca -0.20 -0.68 0.02 0.00 0.06 0.00 0.00 58.65 57.85 1tum h GLN 55 Cb 1.93 0.25 -0.00 0.00 0.30 0.00 0.00 27.48 29.95 1tum h GLN 55 CO 0.22 1.32 0.13 1.05 -0.67 0.00 0.00 178.83 180.89 1tum h GLU 56 N -0.16 0.00 0.00 1.46 -0.00 -1.43 -3.30 114.58 111.15 1tum h GLU 56 Ca -0.19 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.17 1tum h GLU 56 Cb 1.84 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 30.59 1tum h GLU 56 CO 0.20 0.00 0.00 0.39 -0.00 0.00 0.00 179.01 179.60 1tum n GLU 57 N -3.49 0.00 0.00 1.06 1.02 -1.21 -4.92 120.64 113.11 1tum n GLU 57 Ca -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.13 1tum n GLU 57 Cb 0.22 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.64 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 -1.24 -5.06 118.33 114.96 1tum n VAL 58 Ca 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 64.34 64.38 1tum n VAL 58 Cb 0.00 -0.16 0.00 0.00 -0.91 0.00 0.00 33.84 32.77 1tum n VAL 58 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1tum n GLY 59 N 2.45 0.05 0.00 2.92 0.00 -1.24 -5.02 105.19 104.34 1tum n GLY 59 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1tum n GLY 59 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 1tum n ILE 60 N 0.00 0.00 0.00 -0.61 -6.64 -1.26 -5.08 119.36 105.77 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 -0.28 7.28 -1.04 -1.26 -4.95 114.28 114.02 1tum n THR 61 Ca 0.00 0.00 -0.05 0.00 -2.04 0.00 0.00 64.05 61.96 1tum n THR 61 Cb 0.00 0.00 0.04 0.00 -1.82 0.00 0.00 70.33 68.55 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 -1.98 -1.94 0.00 -2.82 -0.04 -1.26 -4.87 135.00 122.09 1tum n PRO 62 Ca 0.00 -0.24 0.00 0.00 -0.04 0.00 0.00 63.50 63.22 1tum n PRO 62 Cb 0.00 -0.27 0.00 0.00 -0.04 0.00 0.00 33.50 33.19 1tum n PRO 62 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1tum n GLN 63 N -2.32 0.00 -3.39 0.54 10.64 0.28 -4.23 117.38 118.89 1tum n GLN 63 Ca 0.02 0.00 -0.34 0.00 -1.83 0.00 0.00 57.00 54.86 1tum n GLN 63 Cb 0.09 0.00 0.03 0.00 -0.86 0.00 0.00 30.24 29.51 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 0.00 -2.84 -2.60 2.61 -0.00 -1.26 -0.83 115.22 110.30 1tum n HIS 64 Ca 0.00 1.18 -0.37 0.00 -0.00 0.00 0.00 57.72 58.53 1tum n HIS 64 Cb 0.00 -2.20 -0.05 0.00 -0.00 0.00 0.00 29.99 27.74 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 -1.67 3.40 -0.01 1.57 -0.71 -1.26 -2.52 117.98 116.77 1tum s PHE 65 Ca 0.36 1.68 -0.02 0.00 -1.04 0.00 0.00 56.93 57.91 1tum s PHE 65 Cb -0.05 -3.09 0.00 0.00 -1.21 0.00 0.00 43.02 38.67 1tum s PHE 65 CO 0.86 -0.42 0.05 -1.12 -1.34 0.00 0.00 175.22 173.25 1tum s SER 66 N -1.51 -0.00 0.00 1.98 0.01 0.16 -4.88 113.70 109.46 1tum s SER 66 Ca 0.55 -0.02 -0.01 0.00 1.31 0.00 0.00 55.95 57.78 1tum s SER 66 Cb -0.22 0.12 -0.00 0.00 0.21 0.00 0.00 66.02 66.13 1tum s SER 66 CO 0.28 -0.10 0.65 0.25 0.41 0.00 0.00 173.24 174.73 1tum h LEU 67 N 5.67 -0.02 0.00 2.44 6.46 -1.79 2.89 115.31 130.96 1tum h LEU 67 Ca -0.26 0.00 0.00 0.00 -0.12 0.00 0.00 57.88 57.50 1tum h LEU 67 Cb 1.21 0.01 0.00 0.00 -0.73 0.00 0.00 40.66 41.14 1tum h LEU 67 CO 0.46 -0.01 0.00 0.33 -0.62 0.00 0.00 178.44 178.60 1tum n PHE 68 N -2.09 0.00 0.00 1.25 7.35 -1.26 -3.28 117.46 119.43 1tum n PHE 68 Ca -0.00 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.69 1tum n PHE 68 Cb 0.01 0.00 0.00 0.00 0.35 0.00 0.00 39.48 39.84 1tum n PHE 68 CO 0.00 0.00 0.00 0.39 -0.76 0.00 0.00 176.76 176.39 1tum n GLU 69 N 0.00 -2.53 -3.83 -4.13 1.02 -1.26 -5.12 120.64 104.79 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 -0.00 0.00 -0.02 0.00 0.00 31.44 31.42 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 1.84 0.32 3.49 -2.85 -1.26 -2.96 119.74 116.31 1tum s LYS 70 Ca 0.00 -1.09 0.05 0.00 -1.00 0.00 0.00 55.97 53.94 1tum s LYS 70 Cb 0.00 0.58 -0.03 0.00 -2.06 0.00 0.00 37.83 36.32 1tum s LYS 70 CO 0.00 -0.85 0.29 -0.48 0.10 0.00 0.00 175.35 174.41 1tum s LEU 71 N -2.99 1.60 -0.35 2.77 0.05 -1.26 -4.81 118.68 113.68 1tum s LEU 71 Ca 0.13 -1.69 0.03 0.00 0.05 0.00 0.00 54.13 52.65 1tum s LEU 71 Cb -0.05 0.67 0.16 0.00 -2.05 0.00 0.00 46.19 44.92 1tum s LEU 71 CO 0.08 -1.08 0.43 -0.70 -0.55 0.00 0.00 176.35 174.53 1tum s GLU 72 N -3.45 0.58 -0.00 1.48 2.12 -1.26 -3.20 118.70 114.97 1tum s GLU 72 Ca 0.39 -0.40 -0.30 0.00 0.36 0.00 0.00 54.97 55.02 1tum s GLU 72 Cb 0.02 -0.44 -0.03 0.00 0.26 0.00 0.00 34.13 33.94 1tum s GLU 72 CO 0.25 -1.14 1.00 -0.47 -0.54 0.00 0.00 175.26 174.37 1tum s TYR 73 N 1.91 3.63 -0.45 5.30 5.04 -1.18 -4.91 117.35 126.69 1tum s TYR 73 Ca 0.14 1.66 -0.14 0.00 -2.44 0.00 0.00 57.07 56.29 1tum s TYR 73 Cb -0.12 -3.15 0.06 0.00 0.35 0.00 0.00 41.96 39.10 1tum s TYR 73 CO -0.14 -0.13 0.35 -2.00 -1.34 0.00 0.00 175.55 172.29 1tum s GLU 74 N 1.08 2.91 0.81 4.97 2.12 -1.26 -2.74 118.70 126.59 1tum s GLU 74 Ca 0.52 -1.31 -0.11 0.00 0.36 0.00 0.00 54.97 54.43 1tum s GLU 74 Cb -0.22 -4.04 0.09 0.00 0.26 0.00 0.00 34.13 30.23 1tum s GLU 74 CO 0.27 -0.96 1.16 -0.06 -0.54 0.00 0.00 175.26 175.13 1tum s PHE 75 N 1.61 2.76 0.55 5.30 0.08 -0.62 -4.89 117.98 122.78 1tum s PHE 75 Ca 0.04 0.62 0.37 0.00 0.12 0.00 0.00 56.93 58.09 1tum s PHE 75 Cb -0.23 -3.51 1.55 0.00 -0.57 0.00 0.00 43.02 40.26 1tum s PHE 75 CO 0.06 -1.81 1.77 -1.35 -0.10 0.00 0.00 175.22 173.79 1tum h PRO 76 N -1.03 0.00 0.00 0.24 0.11 -2.05 -3.08 132.00 126.19 1tum h PRO 76 Ca -0.45 0.00 -0.09 0.00 0.11 0.00 0.00 66.00 65.56 1tum h PRO 76 Cb 1.31 0.00 -0.09 0.00 0.11 0.00 0.00 31.00 32.33 1tum h PRO 76 CO 0.61 0.00 -0.21 -0.25 -0.21 0.00 0.00 178.00 177.94 1tum n ASP 77 N -4.10 -0.72 -3.61 -2.05 8.00 -1.26 -5.03 116.55 107.78 1tum n ASP 77 Ca 0.26 -1.60 -0.29 0.00 0.71 0.00 0.00 54.79 53.87 1tum n ASP 77 Cb 1.30 0.22 -0.13 0.00 -0.02 0.00 0.00 41.12 42.49 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 0.00 0.91 -0.45 -1.24 6.06 -1.17 -4.47 118.95 118.59 1tum s ARG 78 Ca 0.00 -1.62 -0.25 0.00 -2.50 0.00 0.00 55.73 51.37 1tum s ARG 78 Cb 0.00 -1.85 0.03 0.00 0.06 0.00 0.00 34.95 33.19 1tum s ARG 78 CO 0.00 -1.16 0.87 -1.58 -2.50 0.00 0.00 175.30 170.93 1tum s HIS 79 N 0.79 2.95 0.14 5.12 2.46 -1.22 -1.58 115.29 123.95 1tum s HIS 79 Ca 0.17 0.31 0.07 0.00 0.47 0.00 0.00 55.06 56.09 1tum s HIS 79 Cb -0.23 -3.85 -0.04 0.00 -0.13 0.00 0.00 32.58 28.33 1tum s HIS 79 CO -0.02 -1.05 -0.07 0.42 -2.47 0.00 0.00 174.74 171.55 1tum s ILE 80 N 3.58 3.44 -0.03 0.89 1.09 -1.11 -1.57 121.20 127.49 1tum s ILE 80 Ca 0.34 -1.40 0.05 0.00 -1.10 0.00 0.00 60.65 58.55 1tum s ILE 80 Cb -0.11 -2.67 -0.01 0.00 -1.06 0.00 0.00 42.46 38.61 1tum s ILE 80 CO 0.25 -0.00 -0.18 -0.89 -0.10 0.00 0.00 174.94 174.02 1tum s THR 81 N -1.48 1.43 -0.58 2.92 2.01 0.12 -3.11 115.64 116.96 1tum s THR 81 Ca 0.24 -0.74 0.05 0.00 0.31 0.00 0.00 61.69 61.54 1tum s THR 81 Cb -0.10 -1.22 0.17 0.00 0.01 0.00 0.00 72.50 71.37 1tum s THR 81 CO 0.16 0.41 0.44 -0.11 -0.69 0.00 0.00 174.62 174.82 1tum n LEU 82 N 2.93 1.55 -4.46 4.42 7.94 -1.20 0.39 117.00 128.58 1tum n LEU 82 Ca -0.17 -4.86 -0.49 0.00 -1.11 0.00 0.00 56.01 49.38 1tum n LEU 82 Cb 0.53 -0.19 -0.07 0.00 0.53 0.00 0.00 43.42 44.22 1tum n LEU 82 CO 0.25 1.81 1.84 0.79 -1.11 0.00 0.00 177.39 180.97 1tum n TRP 83 N 2.28 1.54 -1.85 1.96 7.02 -0.33 -4.23 117.44 123.83 1tum n TRP 83 Ca 0.24 0.26 -0.42 0.00 -1.02 0.00 0.00 57.50 56.57 1tum n TRP 83 Cb 0.41 -2.53 -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 10.32 3.32 -2.17 -5.99 3.72 -1.16 -2.31 117.46 123.20 1tum n PHE 84 Ca 0.42 -2.94 -0.31 0.00 -0.05 0.00 0.00 57.45 54.57 1tum n PHE 84 Cb 0.24 -2.40 -0.05 0.00 -0.94 0.00 0.00 39.48 36.33 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 2.42 2.08 0.02 1.38 0.52 -1.25 -4.31 118.94 119.80 1tum s TRP 85 Ca 0.47 0.10 -0.30 0.00 0.02 0.00 0.00 56.10 56.38 1tum s TRP 85 Cb 0.13 -4.17 -0.07 0.00 -1.15 0.00 0.00 33.47 28.22 1tum s TRP 85 CO -0.07 -1.45 1.57 -0.51 0.02 0.00 0.00 176.95 176.52 1tum s LEU 86 N 9.43 4.34 0.53 2.99 2.01 0.97 -3.64 118.68 135.30 1tum s LEU 86 Ca 0.65 2.32 0.06 0.00 0.01 0.00 0.00 54.13 57.17 1tum s LEU 86 Cb -0.01 -3.56 0.03 0.00 0.01 0.00 0.00 46.19 42.66 1tum s LEU 86 CO 0.08 -0.84 0.41 0.68 1.01 0.00 0.00 176.35 177.70 1tum s VAL 87 N 2.82 1.81 0.00 -1.59 -7.23 -0.64 0.39 120.40 115.96 1tum s VAL 87 Ca 0.71 -1.46 0.00 0.00 -1.81 0.00 0.00 61.98 59.42 1tum s VAL 87 Cb -0.36 -2.27 0.00 0.00 0.56 0.00 0.00 36.38 34.31 1tum s VAL 87 CO 0.30 0.00 0.58 -0.62 -0.31 0.00 0.00 175.10 175.05 1tum n GLU 88 N -1.75 0.00 -2.73 4.82 1.02 -0.01 -2.93 120.64 119.07 1tum n GLU 88 Ca -0.00 -0.25 -0.08 0.00 -0.02 0.00 0.00 57.16 56.80 1tum n GLU 88 Cb 0.64 -0.14 0.08 0.00 -0.02 0.00 0.00 31.44 32.01 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 0.92 -2.12 3.49 -4.01 -0.93 -4.72 116.66 109.29 1tum n ARG 89 Ca 0.00 -1.81 -0.31 0.00 -1.04 0.00 0.00 57.85 54.69 1tum n ARG 89 Cb 0.55 -1.06 -0.00 0.00 -3.04 0.00 0.00 32.46 28.90 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 0.34 3.58 0.13 2.89 -2.14 -1.26 -0.56 118.94 121.92 1tum s TRP 90 Ca 0.24 1.27 -0.12 0.00 2.66 0.00 0.00 56.10 60.14 1tum s TRP 90 Cb 0.28 -2.68 -0.07 0.00 -3.10 0.00 0.00 33.47 27.90 1tum s TRP 90 CO -0.10 -0.55 0.50 -1.83 -2.66 0.00 0.00 176.95 172.31 1tum s GLU 91 N -4.82 3.89 0.42 3.25 -1.05 -1.26 -4.79 118.70 114.34 1tum s GLU 91 Ca 0.55 0.37 0.00 0.00 -0.15 0.00 0.00 54.97 55.74 1tum s GLU 91 Cb -0.11 -2.93 0.00 0.00 -0.44 0.00 0.00 34.13 30.65 1tum s GLU 91 CO 0.47 0.49 0.00 0.41 0.95 0.00 0.00 175.26 177.58 1tum n GLY 92 N 0.76 0.32 3.70 -3.83 0.00 -1.26 -4.38 105.19 100.51 1tum n GLY 92 Ca -0.06 0.21 -0.23 0.00 0.00 0.00 0.00 46.02 45.94 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 2.42 0.00 1.61 -1.05 -1.26 -5.13 118.70 115.29 1tum s GLU 93 Ca 0.00 -1.39 0.00 0.00 -0.15 0.00 0.00 54.97 53.43 1tum s GLU 93 Cb 0.00 -2.23 0.00 0.00 -0.44 0.00 0.00 34.13 31.46 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 -1.02 0.84 0.00 -4.83 -0.04 -1.26 -4.74 135.00 123.95 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 -0.48 0.00 0.02 0.54 4.27 -1.26 -4.50 117.44 116.02 1tum n TRP 95 Ca 0.00 0.00 0.01 0.00 -3.89 0.00 0.00 57.50 53.62 1tum n TRP 95 Cb 0.00 0.00 0.03 0.00 -1.36 0.00 0.00 31.31 29.98 1tum n TRP 95 CO 0.00 0.00 0.00 0.41 -2.29 0.00 0.00 177.69 175.81 1tum n GLY 96 N 0.00 1.34 3.80 -1.67 0.00 -1.26 -4.31 105.19 103.09 1tum n GLY 96 Ca 0.00 -0.09 -0.35 0.00 0.00 0.00 0.00 46.02 45.58 1tum n GLY 96 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1tum s LYS 97 N -0.70 4.38 -0.07 1.61 -2.85 -1.26 -3.22 119.74 117.62 1tum s LYS 97 Ca 0.05 1.21 -0.00 0.00 -1.00 0.00 0.00 55.97 56.23 1tum s LYS 97 Cb 0.03 -2.45 0.06 0.00 -2.06 0.00 0.00 37.83 33.41 1tum s LYS 97 CO 0.04 0.10 1.76 -1.91 0.10 0.00 0.00 175.35 175.44 1tum n GLU 98 N -0.13 1.17 0.00 1.78 0.00 0.23 -4.61 120.64 119.08 1tum n GLU 98 Ca 0.05 -0.35 0.00 0.00 0.00 0.00 0.00 57.16 56.86 1tum n GLU 98 Cb 0.52 -1.14 0.00 0.00 0.00 0.00 0.00 31.44 30.83 1tum n GLU 98 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1tum n GLY 99 N 0.98 1.62 0.72 8.31 0.00 -1.26 -4.97 105.19 110.60 1tum n GLY 99 Ca 0.07 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 46.02 1tum n GLY 99 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1tum n GLN 100 N -2.00 -2.11 0.22 1.61 10.64 -1.26 -4.94 117.38 119.55 1tum n GLN 100 Ca 0.00 -0.35 -0.14 0.00 -1.83 0.00 0.00 57.00 54.68 1tum n GLN 100 Cb 0.00 -0.39 -0.08 0.00 -0.86 0.00 0.00 30.24 28.92 1tum n GLN 100 CO 0.00 0.00 0.00 -1.35 -1.83 0.00 0.00 177.06 173.88 1tum h PRO 101 N 0.00 -0.56 -4.46 2.61 0.11 -1.95 -3.49 132.00 124.26 1tum h PRO 101 Ca -0.09 0.04 0.00 0.00 0.11 0.00 0.00 66.00 66.06 1tum h PRO 101 Cb 0.28 0.13 0.00 0.00 0.11 0.00 0.00 31.00 31.52 1tum h PRO 101 CO 0.05 -0.25 -0.86 0.41 -0.21 0.00 0.00 178.00 177.14 1tum n GLY 102 N -0.55 -4.90 3.36 -0.55 0.00 -1.26 -4.90 105.19 96.38 1tum n GLY 102 Ca -0.10 -0.05 -0.11 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.49 0.49 0.17 1.61 -1.05 -0.12 -4.82 118.70 114.50 1tum s GLU 103 Ca 0.00 0.80 -0.32 0.00 -0.15 0.00 0.00 54.97 55.31 1tum s GLU 103 Cb 0.00 0.10 -0.17 0.00 -0.44 0.00 0.00 34.13 33.62 1tum s GLU 103 CO 0.00 -0.13 0.90 0.91 0.95 0.00 0.00 175.26 177.90 1tum n TRP 104 N 3.77 0.58 -3.86 4.83 8.01 -1.22 -2.37 117.44 127.18 1tum n TRP 104 Ca -0.19 0.85 -0.28 0.00 -1.31 0.00 0.00 57.50 56.56 1tum n TRP 104 Cb 0.56 -2.13 -0.16 0.00 -2.01 0.00 0.00 31.31 27.56 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 -0.73 1.24 -0.24 -0.99 1.75 0.31 -4.83 119.30 115.81 1tum s MET 105 Ca 0.71 -0.51 -0.06 0.00 -1.25 0.00 0.00 55.69 54.58 1tum s MET 105 Cb -0.92 -2.02 -0.20 0.00 2.84 0.00 0.00 34.83 34.52 1tum s MET 105 CO 0.56 -0.49 3.43 -1.13 -0.65 0.00 0.00 175.02 176.74 1tum n SER 106 N 4.91 5.79 -0.20 1.11 3.41 -1.26 -2.60 113.62 124.77 1tum n SER 106 Ca -0.11 -2.60 -0.09 0.00 -0.26 0.00 0.00 58.87 55.81 1tum n SER 106 Cb 0.47 -1.41 0.02 0.00 -0.26 0.00 0.00 64.21 63.03 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 5.05 0.91 -1.35 1.04 6.46 -1.95 -3.49 115.31 121.98 1tum h LEU 107 Ca 0.29 -0.27 0.00 0.00 -0.12 0.00 0.00 57.88 57.78 1tum h LEU 107 Cb 1.27 -0.24 0.00 0.00 -0.73 0.00 0.00 40.66 40.96 1tum h LEU 107 CO 0.49 0.95 -0.02 0.52 -0.62 0.00 0.00 178.44 179.76 1tum n VAL 108 N -4.32 -2.23 -3.31 1.05 0.31 -1.26 -4.82 118.33 103.75 1tum n VAL 108 Ca 0.02 0.07 -0.25 0.00 -0.01 0.00 0.00 64.34 64.17 1tum n VAL 108 Cb 0.28 -2.41 0.02 0.00 -0.91 0.00 0.00 33.84 30.83 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 0.04 0.12 2.80 2.92 0.00 -1.26 -4.73 105.19 105.08 1tum n GLY 109 Ca 0.00 0.73 -0.34 0.00 0.00 0.00 0.00 46.02 46.41 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 0.34 -5.49 0.00 0.99 4.32 -1.26 -4.92 117.00 110.98 1tum n LEU 110 Ca -0.06 0.16 0.00 0.00 -0.02 0.00 0.00 56.01 56.09 1tum n LEU 110 Cb 0.60 -0.69 0.00 0.00 -1.62 0.00 0.00 43.42 41.71 1tum n LEU 110 CO 0.35 -5.46 0.02 -3.20 -1.22 0.00 0.00 177.39 167.88 1tum n ASN 111 N 3.26 0.10 0.00 -1.43 5.15 -1.26 -3.92 115.26 117.16 1tum n ASN 111 Ca -0.02 -0.56 0.00 0.00 -0.60 0.00 0.00 54.58 53.40 1tum n ASN 111 Cb 0.53 0.09 0.00 0.00 -0.53 0.00 0.00 39.78 39.87 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 -0.09 0.00 0.08 5.20 0.00 -1.26 -4.76 120.51 119.68 1tum n ALA 112 Ca 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.32 1tum n ALA 112 Cb 0.11 -0.20 -0.13 0.00 0.00 0.00 0.00 19.45 19.22 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 0.24 0.38 0.00 3.58 -1.94 -3.23 116.42 115.45 1tum h ASP 113 Ca 0.00 -0.27 0.00 0.00 0.42 0.00 0.00 57.03 57.18 1tum h ASP 113 Cb 0.00 -0.08 0.00 0.00 1.72 0.00 0.00 39.33 40.97 1tum h ASP 113 CO 0.00 1.21 -0.74 0.47 -2.88 0.00 0.00 179.24 177.30 1tum n ASP 114 N -3.44 0.65 -4.93 2.28 9.92 -1.26 -4.25 116.55 115.53 1tum n ASP 114 Ca -0.06 -0.40 -0.29 0.00 -0.53 0.00 0.00 54.79 53.51 1tum n ASP 114 Cb 0.99 0.54 -0.04 0.00 -0.64 0.00 0.00 41.12 41.98 1tum n ASP 114 CO 0.00 0.00 0.00 -0.36 0.13 0.00 0.00 177.20 176.97 1tum s PHE 115 N -3.05 3.49 0.23 1.24 0.40 -1.22 -1.95 117.98 117.12 1tum s PHE 115 Ca 0.08 0.29 -0.30 0.00 -0.60 0.00 0.00 56.93 56.40 1tum s PHE 115 Cb 0.16 -1.80 -0.09 0.00 0.51 0.00 0.00 43.02 41.80 1tum s PHE 115 CO 0.76 0.49 1.32 -1.25 0.70 0.00 0.00 175.22 177.24 1tum s PRO 116 N -2.96 4.38 0.55 0.24 0.04 -1.23 -4.87 135.00 131.15 1tum s PRO 116 Ca 0.37 2.10 0.23 0.00 0.04 0.00 0.00 61.00 63.74 1tum s PRO 116 Cb -0.12 -3.16 1.54 0.00 0.04 0.00 0.00 34.50 32.80 1tum s PRO 116 CO 0.28 -0.25 2.20 -1.35 0.04 0.00 0.00 177.00 177.92 1tum h PRO 117 N 5.00 0.00 -0.83 0.56 0.11 -1.93 -2.90 132.00 132.02 1tum h PRO 117 Ca -0.46 0.00 0.16 0.00 0.11 0.00 0.00 66.00 65.81 1tum h PRO 117 Cb 1.22 0.00 -0.15 0.00 0.11 0.00 0.00 31.00 32.17 1tum h PRO 117 CO 0.75 0.00 -0.25 0.00 -0.21 0.00 0.00 178.00 178.29 1tum h ALA 118 N 1.99 0.41 -0.41 -0.75 0.00 -2.00 0.52 119.26 119.01 1tum h ALA 118 Ca 0.01 0.30 -0.41 0.00 0.00 0.00 0.00 54.91 54.81 1tum h ALA 118 Cb 0.03 0.71 -0.15 0.00 0.00 0.00 0.00 17.79 18.38 1tum h ALA 118 CO -0.00 -0.47 0.24 0.09 0.00 0.00 0.00 179.25 179.10 1tum n ASN 119 N -5.52 6.21 -0.23 0.00 5.03 -1.09 -4.57 115.26 115.08 1tum n ASN 119 Ca 0.11 -3.03 -0.07 0.00 0.87 0.00 0.00 54.58 52.46 1tum n ASN 119 Cb 0.41 -1.24 0.04 0.00 -1.02 0.00 0.00 39.78 37.97 1tum n ASN 119 CO 0.00 0.00 0.00 -0.33 -1.83 0.00 0.00 177.26 175.10 1tum h GLU 120 N 2.76 0.98 -0.99 3.52 4.39 -0.14 -1.32 114.58 123.77 1tum h GLU 120 Ca 0.33 -0.18 0.18 0.00 0.34 0.00 0.00 59.36 60.03 1tum h GLU 120 Cb 0.90 -0.16 -0.10 0.00 -0.10 0.00 0.00 28.75 29.30 1tum h GLU 120 CO 0.72 0.83 0.61 -1.35 -1.16 0.00 0.00 179.01 178.66 1tum h PRO 121 N 0.92 0.72 0.00 2.33 0.11 -1.84 0.20 132.00 134.45 1tum h PRO 121 Ca 0.22 -0.04 -0.38 0.00 0.11 0.00 0.00 66.00 65.91 1tum h PRO 121 Cb 0.22 -0.16 -0.07 0.00 0.11 0.00 0.00 31.00 31.10 1tum h PRO 121 CO -0.02 0.48 -2.42 0.28 -0.21 0.00 0.00 178.00 176.11 1tum n VAL 122 N -4.70 1.43 0.32 3.15 0.31 -1.19 -4.15 118.33 113.49 1tum n VAL 122 Ca 0.22 -0.61 0.20 0.00 -0.01 0.00 0.00 64.34 64.13 1tum n VAL 122 Cb 0.56 -1.20 1.07 0.00 -0.91 0.00 0.00 33.84 33.35 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 0.20 -0.38 2.52 1.08 -1.14 0.12 117.51 119.91 1tum h ILE 123 Ca -0.56 -0.07 -0.03 0.00 -0.39 0.00 0.00 64.86 63.81 1tum h ILE 123 Cb 1.95 1.05 -0.02 0.00 -3.07 0.00 0.00 36.82 36.73 1tum h ILE 123 CO -0.06 0.01 0.09 0.00 -0.69 0.00 0.00 178.15 177.50 1tum h ALA 124 N 1.99 1.46 0.21 1.87 0.00 -1.11 -1.48 119.26 122.20 1tum h ALA 124 Ca -0.00 -0.15 -0.32 0.00 0.00 0.00 0.00 54.91 54.44 1tum h ALA 124 Cb 0.05 -0.16 0.03 0.00 0.00 0.00 0.00 17.79 17.71 1tum h ALA 124 CO 0.00 0.40 -1.39 0.87 0.00 0.00 0.00 179.25 179.13 1tum h LYS 125 N 0.54 0.48 -0.96 0.00 1.79 -0.98 -3.24 116.57 114.20 1tum h LYS 125 Ca 0.13 -0.79 0.02 0.00 -2.18 0.00 0.00 60.65 57.83 1tum h LYS 125 Cb 0.21 0.29 -0.05 0.00 -1.58 0.00 0.00 32.23 31.09 1tum h LYS 125 CO -0.00 1.37 0.63 -0.07 -1.08 0.00 0.00 179.45 180.30 1tum h LEU 126 N 0.14 1.07 -1.21 2.94 4.07 -1.04 -0.24 115.31 121.04 1tum h LEU 126 Ca -0.22 -0.02 0.44 0.00 0.08 0.00 0.00 57.88 58.17 1tum h LEU 126 Cb 2.09 -0.25 -0.14 0.00 1.08 0.00 0.00 40.66 43.43 1tum h LEU 126 CO 0.25 0.75 0.75 0.29 -1.08 0.00 0.00 178.44 179.40 1tum n LYS 127 N -4.45 -0.04 -0.07 1.13 5.02 -0.59 0.68 118.16 119.84 1tum n LYS 127 Ca 0.12 1.22 -0.11 0.00 -2.02 0.00 0.00 58.31 57.52 1tum n LYS 127 Cb 0.06 -2.35 -0.11 0.00 -0.02 0.00 0.00 35.03 32.62 1tum n LYS 127 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1tum h ARG 128 N 0.00 0.00 0.00 1.97 3.08 -1.19 -3.42 114.38 114.81 1tum h ARG 128 Ca 0.83 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.88 1tum h ARG 128 Cb 2.54 0.00 0.00 0.00 0.08 0.00 0.00 29.97 32.59 1tum h ARG 128 CO -0.52 0.82 0.00 -0.11 -1.07 0.00 0.00 179.97 179.09