#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 0.00 -3.98 2.12 0.00 -1.26 -5.08 118.16 109.96 1tum n LYS 2 Ca 0.00 0.00 -0.29 0.00 -0.00 0.00 0.00 58.31 58.02 1tum n LYS 2 Cb 0.00 0.00 -0.05 0.00 -0.00 0.00 0.00 35.03 34.98 1tum n LYS 2 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.40 177.61 1tum s LYS 3 N -0.32 3.23 0.22 -1.58 2.20 -1.26 -2.21 119.74 120.01 1tum s LYS 3 Ca 0.00 -0.60 -0.11 0.00 -0.36 0.00 0.00 55.97 54.91 1tum s LYS 3 Cb 0.00 -2.89 -0.01 0.00 -1.51 0.00 0.00 37.83 33.42 1tum s LYS 3 CO 0.00 0.56 0.39 -0.48 -0.36 0.00 0.00 175.35 175.46 1tum s LEU 4 N -2.73 0.56 0.23 5.43 0.05 -0.13 -4.92 118.68 117.17 1tum s LEU 4 Ca 0.33 -0.94 -0.02 0.00 0.05 0.00 0.00 54.13 53.55 1tum s LEU 4 Cb -0.12 1.48 -0.03 0.00 -2.05 0.00 0.00 46.19 45.47 1tum s LEU 4 CO 0.26 -1.03 0.22 -1.10 -0.55 0.00 0.00 176.35 174.15 1tum s GLN 5 N -4.01 1.35 -0.11 1.48 1.11 -1.26 -0.74 119.66 117.49 1tum s GLN 5 Ca 0.22 -1.61 -0.03 0.00 0.01 0.00 0.00 55.36 53.96 1tum s GLN 5 Cb 0.01 0.32 0.04 0.00 -1.01 0.00 0.00 33.01 32.38 1tum s GLN 5 CO 0.06 -0.48 0.05 0.42 0.01 0.00 0.00 175.29 175.35 1tum s ILE 6 N -4.01 0.08 -1.45 1.08 1.01 0.13 -1.93 121.20 116.11 1tum s ILE 6 Ca 0.36 0.06 -0.09 0.00 0.00 0.00 0.00 60.65 60.97 1tum s ILE 6 Cb 0.05 -0.47 0.04 0.00 0.01 0.00 0.00 42.46 42.08 1tum s ILE 6 CO 0.13 0.00 2.48 0.00 0.00 0.00 0.00 174.94 177.56 1tum n ALA 7 N 5.23 6.60 -0.74 9.38 0.00 -1.26 0.39 120.51 140.11 1tum n ALA 7 Ca -0.06 -3.88 0.00 0.00 0.00 0.00 0.00 53.44 49.50 1tum n ALA 7 Cb 0.49 -3.18 0.00 0.00 0.00 0.00 0.00 19.45 16.77 1tum n ALA 7 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.50 179.05 1tum n VAL 8 N 3.33 0.00 -2.27 0.00 3.14 -0.98 -4.43 118.33 117.11 1tum n VAL 8 Ca 0.63 0.18 -0.01 0.00 -2.96 0.00 0.00 64.34 62.17 1tum n VAL 8 Cb 0.29 -0.47 0.00 0.00 -1.06 0.00 0.00 33.84 32.60 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 2.23 -3.30 3.08 7.55 0.00 -0.71 -4.49 105.19 109.55 1tum n GLY 9 Ca 0.00 0.29 -0.23 0.00 0.00 0.00 0.00 46.02 46.09 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 0.30 0.00 -3.27 -0.61 5.41 -1.24 -4.47 119.36 115.48 1tum n ILE 10 Ca 0.01 -0.10 -0.24 0.00 1.00 0.00 0.00 62.75 63.43 1tum n ILE 10 Cb 0.05 -0.51 -0.08 0.00 -0.71 0.00 0.00 39.64 38.39 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 -4.41 -0.98 -1.93 1.39 -5.35 -1.26 -1.45 119.36 105.37 1tum n ILE 11 Ca 0.04 -3.23 -0.31 0.00 -0.27 0.00 0.00 62.75 58.98 1tum n ILE 11 Cb 0.44 -1.36 0.01 0.00 -1.74 0.00 0.00 39.64 36.99 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 -0.07 3.54 0.00 6.28 1.70 -0.96 -2.68 118.95 126.77 1tum s ARG 12 Ca 0.33 0.85 0.00 0.00 -0.47 0.00 0.00 55.73 56.44 1tum s ARG 12 Cb 0.06 -2.07 0.00 0.00 -0.57 0.00 0.00 34.95 32.37 1tum s ARG 12 CO -0.17 -0.61 0.00 0.27 -1.08 0.00 0.00 175.30 173.71 1tum n ASN 13 N -2.55 0.00 -0.01 -2.89 6.94 -0.76 -3.64 115.26 112.35 1tum n ASN 13 Ca 0.06 0.00 -0.03 0.00 -0.02 0.00 0.00 54.58 54.60 1tum n ASN 13 Cb 0.54 0.00 -0.12 0.00 -2.36 0.00 0.00 39.78 37.84 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 -0.21 0.64 0.00 -3.83 2.13 -1.26 -4.81 120.64 113.31 1tum n GLU 14 Ca 0.00 0.14 0.00 0.00 0.66 0.00 0.00 57.16 57.96 1tum n GLU 14 Cb 0.00 -1.71 0.00 0.00 0.27 0.00 0.00 31.44 30.00 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 -2.82 0.00 -2.20 4.31 4.05 -1.26 -4.89 115.26 112.45 1tum n ASN 15 Ca -0.16 0.00 -0.03 0.00 0.45 0.00 0.00 54.58 54.84 1tum n ASN 15 Cb 0.93 0.38 0.08 0.00 1.23 0.00 0.00 39.78 42.40 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 -2.31 -1.18 -4.52 1.20 2.85 -1.26 -5.00 115.26 105.05 1tum n ASN 16 Ca 0.00 -1.98 -0.42 0.00 -0.11 0.00 0.00 54.58 52.07 1tum n ASN 16 Cb 0.00 0.52 -0.02 0.00 1.24 0.00 0.00 39.78 41.52 1tum n ASN 16 CO 0.00 0.00 0.00 -1.61 -2.11 0.00 0.00 177.26 173.54 1tum s GLU 17 N 0.09 3.66 0.33 1.20 2.02 -1.24 -3.98 118.70 120.78 1tum s GLU 17 Ca 0.06 -1.52 -0.21 0.00 0.02 0.00 0.00 54.97 53.32 1tum s GLU 17 Cb 0.31 -5.20 -0.10 0.00 0.10 0.00 0.00 34.13 29.25 1tum s GLU 17 CO -0.09 -2.03 0.85 0.96 0.02 0.00 0.00 175.26 174.98 1tum s ILE 18 N 3.86 4.44 -0.10 -1.63 -4.36 -1.12 -1.83 121.20 120.47 1tum s ILE 18 Ca 0.42 1.42 -0.03 0.00 -0.26 0.00 0.00 60.65 62.20 1tum s ILE 18 Cb -0.02 -3.77 -0.07 0.00 1.25 0.00 0.00 42.46 39.85 1tum s ILE 18 CO -0.08 -0.05 2.75 0.33 0.24 0.00 0.00 174.94 178.14 1tum n PHE 19 N 0.05 0.40 -2.72 1.37 7.35 -1.09 0.26 117.46 123.08 1tum n PHE 19 Ca 0.03 -1.44 -0.33 0.00 -0.76 0.00 0.00 57.45 54.95 1tum n PHE 19 Cb 0.52 -1.11 -0.06 0.00 0.35 0.00 0.00 39.48 39.18 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 -0.18 4.45 -0.96 -2.13 1.10 -1.05 -2.76 121.20 119.66 1tum s ILE 20 Ca 0.38 1.37 -0.24 0.00 -0.51 0.00 0.00 60.65 61.65 1tum s ILE 20 Cb 0.21 -3.64 -0.04 0.00 0.15 0.00 0.00 42.46 39.14 1tum s ILE 20 CO -0.03 -0.42 1.89 0.28 -2.11 0.00 0.00 174.94 174.55 1tum s THR 21 N -2.30 3.53 -0.83 4.00 -1.32 -1.26 -1.22 115.64 116.23 1tum s THR 21 Ca 0.61 -0.52 -0.22 0.00 -1.21 0.00 0.00 61.69 60.34 1tum s THR 21 Cb -0.09 -4.23 0.08 0.00 -1.51 0.00 0.00 72.50 66.75 1tum s THR 21 CO 0.19 -1.09 1.15 -0.60 -2.21 0.00 0.00 174.62 172.06 1tum s ARG 22 N 6.65 3.38 0.00 7.08 6.06 -1.26 -4.39 118.95 136.47 1tum s ARG 22 Ca 0.67 -1.15 0.00 0.00 -2.50 0.00 0.00 55.73 52.74 1tum s ARG 22 Cb -0.05 -4.68 0.00 0.00 0.06 0.00 0.00 34.95 30.28 1tum s ARG 22 CO 0.00 -1.91 0.00 2.89 -2.50 0.00 0.00 175.30 173.78 1tum n ARG 23 N 7.70 0.00 -0.38 5.12 1.85 -1.26 -4.68 116.66 125.01 1tum n ARG 23 Ca 0.14 0.00 -0.04 0.00 -1.00 0.00 0.00 57.85 56.95 1tum n ARG 23 Cb 0.48 0.00 0.00 0.00 -1.05 0.00 0.00 32.46 31.89 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 -0.18 -0.25 -1.00 2.89 0.00 -1.26 -4.38 120.51 116.32 1tum n ALA 24 Ca 0.00 0.93 0.00 0.00 0.00 0.00 0.00 53.44 54.37 1tum n ALA 24 Cb 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 19.45 19.10 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 -3.43 0.00 -0.04 0.00 0.00 -1.26 -5.00 120.51 110.77 1tum n ALA 25 Ca 0.08 0.00 -0.00 0.00 0.00 0.00 0.00 53.44 53.52 1tum n ALA 25 Cb 0.35 0.00 -0.00 0.00 0.00 0.00 0.00 19.45 19.80 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 -0.01 0.00 0.00 3.32 -1.98 -3.47 116.42 114.29 1tum h ASP 26 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 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 0.45 0.00 0.00 -1.72 0.00 0.00 179.24 177.97 1tum n ALA 27 N -2.72 0.00 -1.90 3.45 0.00 -1.26 -4.27 120.51 113.81 1tum n ALA 27 Ca -0.00 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.34 1tum n ALA 27 Cb 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.43 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 -0.33 -1.07 -3.16 0.00 8.25 -1.26 -4.81 115.22 112.83 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 -2.27 0.00 0.00 1.12 0.00 0.00 29.99 28.84 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 -2.22 0.00 -0.55 -0.41 2.81 -1.26 -5.09 117.12 110.40 1tum n MET 29 Ca -0.11 0.00 -0.02 0.00 -1.81 0.00 0.00 57.70 55.77 1tum n MET 29 Cb 0.46 0.00 -0.02 0.00 -0.71 0.00 0.00 33.22 32.95 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 1.91 -0.69 3.04 0.00 -1.26 -4.91 120.51 115.60 1tum n ALA 30 Ca 0.00 -0.17 0.09 0.00 0.00 0.00 0.00 53.44 53.36 1tum n ALA 30 Cb 0.00 -0.10 0.35 0.00 0.00 0.00 0.00 19.45 19.70 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 4.79 -2.17 0.00 3.02 -1.26 -4.14 115.26 115.50 1tum n ASN 31 Ca -0.07 -2.57 -0.16 0.00 -0.03 0.00 0.00 54.58 51.75 1tum n ASN 31 Cb 0.46 -0.58 -0.14 0.00 -0.61 0.00 0.00 39.78 38.91 1tum n ASN 31 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 1tum n LYS 32 N 0.86 2.20 -3.62 3.52 4.76 -1.22 -4.00 118.16 120.66 1tum n LYS 32 Ca 0.25 -1.31 -0.38 0.00 -2.87 0.00 0.00 58.31 54.00 1tum n LYS 32 Cb 0.93 -2.08 -0.07 0.00 -1.84 0.00 0.00 35.03 31.97 1tum n LYS 32 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 1tum s LEU 33 N -0.36 5.60 0.00 -0.35 1.43 -0.75 -4.05 118.68 120.21 1tum s LEU 33 Ca 0.66 -3.14 0.00 0.00 -1.03 0.00 0.00 54.13 50.62 1tum s LEU 33 Cb 0.32 -1.94 0.00 0.00 0.03 0.00 0.00 46.19 44.60 1tum s LEU 33 CO -0.04 -0.34 0.00 1.21 0.23 0.00 0.00 176.35 177.41 1tum n GLU 34 N 3.15 2.01 -3.64 1.70 2.13 -1.26 -4.11 120.64 120.62 1tum n GLU 34 Ca 0.14 0.00 -0.10 0.00 0.66 0.00 0.00 57.16 57.86 1tum n GLU 34 Cb 0.39 0.00 -0.11 0.00 0.27 0.00 0.00 31.44 31.99 1tum n GLU 34 CO 0.00 0.00 0.00 -0.06 -0.41 0.00 0.00 177.13 176.66 1tum s PHE 35 N 2.64 -0.68 -0.79 4.31 0.40 -1.26 -4.85 117.98 117.75 1tum s PHE 35 Ca 0.00 1.31 -0.25 0.00 -0.60 0.00 0.00 56.93 57.39 1tum s PHE 35 Cb 0.00 0.18 -0.02 0.00 0.51 0.00 0.00 43.02 43.69 1tum s PHE 35 CO 0.00 -0.46 1.83 -1.25 0.70 0.00 0.00 175.22 176.04 1tum s PRO 36 N 2.55 2.71 0.00 0.24 0.04 -1.26 -4.78 135.00 134.50 1tum s PRO 36 Ca -0.00 -0.02 0.00 0.00 0.04 0.00 0.00 61.00 61.02 1tum s PRO 36 Cb -0.12 -4.78 0.00 0.00 0.04 0.00 0.00 34.50 29.64 1tum s PRO 36 CO -0.12 -2.96 0.00 0.41 0.04 0.00 0.00 177.00 174.37 1tum n GLY 37 N 6.33 4.42 0.00 0.56 0.00 -0.99 -3.98 105.19 111.54 1tum n GLY 37 Ca 0.30 -0.88 0.00 0.00 0.00 0.00 0.00 46.02 45.44 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 3.20 0.00 2.28 -0.02 0.00 -1.26 -0.12 105.19 109.27 1tum n GLY 38 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 -4.41 -2.87 1.61 3.00 -1.26 -4.83 118.16 109.40 1tum n LYS 39 Ca 0.00 3.18 -0.38 0.00 -0.00 0.00 0.00 58.31 61.11 1tum n LYS 39 Cb 0.00 -4.02 -0.06 0.00 0.00 0.00 0.00 35.03 30.95 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 4.27 0.00 3.15 -1.16 -0.82 -4.59 121.20 121.55 1tum s ILE 40 Ca 0.00 1.78 0.00 0.00 -0.51 0.00 0.00 60.65 61.92 1tum s ILE 40 Cb 0.00 -4.11 0.00 0.00 0.61 0.00 0.00 42.46 38.96 1tum s ILE 40 CO 0.00 0.34 0.00 -1.84 -2.81 0.00 0.00 174.94 170.63 1tum n GLU 41 N 1.09 0.00 -1.63 3.50 0.28 -1.26 -4.43 120.64 118.19 1tum n GLU 41 Ca -0.02 0.00 -0.38 0.00 -0.16 0.00 0.00 57.16 56.60 1tum n GLU 41 Cb 0.49 0.00 0.05 0.00 1.43 0.00 0.00 31.44 33.41 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 -0.23 0.98 0.00 3.44 2.81 -1.26 -4.53 117.12 118.33 1tum n MET 42 Ca 0.00 0.38 0.00 0.00 -1.81 0.00 0.00 57.70 56.27 1tum n MET 42 Cb 0.00 -2.19 0.00 0.00 -0.71 0.00 0.00 33.22 30.32 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 1.24 3.30 0.32 3.03 0.00 -1.26 -3.83 105.19 107.99 1tum n GLY 43 Ca 0.13 0.02 0.00 0.00 0.00 0.00 0.00 46.02 46.17 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 -4.32 1.61 -0.00 -1.26 -5.01 120.64 125.66 1tum n GLU 44 Ca 0.00 0.00 -0.19 0.00 -0.00 0.00 0.00 57.16 56.97 1tum n GLU 44 Cb 0.00 0.00 -0.15 0.00 -0.00 0.00 0.00 31.44 31.29 1tum n GLU 44 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.13 178.12 1tum s THR 45 N 0.00 0.67 0.26 3.84 2.01 -1.26 -4.99 115.64 116.17 1tum s THR 45 Ca 0.00 -0.32 0.13 0.00 0.31 0.00 0.00 61.69 61.81 1tum s THR 45 Cb 0.00 -0.59 0.13 0.00 0.01 0.00 0.00 72.50 72.05 1tum s THR 45 CO 0.00 0.21 1.29 -0.65 -0.69 0.00 0.00 174.62 174.78 1tum h PRO 46 N 6.26 0.00 0.00 4.92 0.11 -1.96 0.09 132.00 141.42 1tum h PRO 46 Ca -0.32 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.79 1tum h PRO 46 Cb 1.17 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.28 1tum h PRO 46 CO 0.49 0.00 0.00 0.39 -0.21 0.00 0.00 178.00 178.67 1tum n GLU 47 N -2.20 0.00 -0.40 1.05 1.02 -1.26 -1.27 120.64 117.57 1tum n GLU 47 Ca -0.01 0.00 0.33 0.00 -0.02 0.00 0.00 57.16 57.46 1tum n GLU 47 Cb 0.47 -0.34 0.63 0.00 -0.02 0.00 0.00 31.44 32.18 1tum n GLU 47 CO 0.00 0.00 0.00 1.96 1.18 0.00 0.00 177.13 180.27 1tum h GLN 48 N 0.00 0.17 0.49 3.49 4.20 -1.86 0.36 115.11 121.95 1tum h GLN 48 Ca 0.00 -0.01 -0.02 0.00 0.06 0.00 0.00 58.65 58.68 1tum h GLN 48 Cb 0.00 -0.04 0.00 0.00 0.30 0.00 0.00 27.48 27.75 1tum h GLN 48 CO 0.00 0.11 -0.24 0.00 -0.67 0.00 0.00 178.83 178.03 1tum h ALA 49 N 1.53 -0.99 0.13 3.87 0.00 -1.08 -0.30 119.26 122.42 1tum h ALA 49 Ca 0.71 -0.15 -0.01 0.00 0.00 0.00 0.00 54.91 55.47 1tum h ALA 49 Cb 2.25 0.26 0.00 0.00 0.00 0.00 0.00 17.79 20.30 1tum h ALA 49 CO -0.28 -0.94 -0.06 -0.24 0.00 0.00 0.00 179.25 177.72 1tum h VAL 50 N -0.78 1.03 -0.72 0.00 3.04 0.15 0.71 116.25 119.69 1tum h VAL 50 Ca -0.07 -0.70 0.13 0.00 -1.01 0.00 0.00 66.70 65.05 1tum h VAL 50 Cb 0.51 1.46 -0.09 0.00 -2.01 0.00 0.00 31.29 31.16 1tum h VAL 50 CO 0.11 0.17 0.28 1.62 -1.01 0.00 0.00 177.57 178.73 1tum h VAL 51 N -0.51 0.68 -0.06 1.51 3.04 -0.46 0.85 116.25 121.31 1tum h VAL 51 Ca -0.02 -0.15 -0.23 0.00 -1.01 0.00 0.00 66.70 65.30 1tum h VAL 51 Cb 0.40 0.21 0.01 0.00 -2.01 0.00 0.00 31.29 29.90 1tum h VAL 51 CO 0.03 0.08 -0.88 0.03 -1.01 0.00 0.00 177.57 175.81 1tum h ARG 52 N 0.43 0.59 0.00 4.17 2.47 -1.01 -2.15 114.38 118.88 1tum h ARG 52 Ca 0.39 -0.56 0.00 0.00 -1.26 0.00 0.00 59.98 58.55 1tum h ARG 52 Cb 0.56 0.14 0.00 0.00 -1.65 0.00 0.00 29.97 29.02 1tum h ARG 52 CO -0.38 1.18 0.00 0.39 0.56 0.00 0.00 179.97 181.71 1tum n GLU 53 N -3.84 0.13 -0.03 0.04 -0.58 0.24 -1.62 120.64 114.97 1tum n GLU 53 Ca -0.08 0.36 -0.00 0.00 -0.42 0.00 0.00 57.16 57.02 1tum n GLU 53 Cb 0.80 -1.74 -0.00 0.00 -0.57 0.00 0.00 31.44 29.92 1tum n GLU 53 CO 0.00 0.00 0.00 -0.07 -0.48 0.00 0.00 177.13 176.58 1tum h LEU 54 N 0.00 0.00 0.11 -4.62 -0.00 0.12 -3.28 115.31 107.64 1tum h LEU 54 Ca 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 57.88 57.89 1tum h LEU 54 Cb 0.34 0.00 -0.02 0.00 -0.00 0.00 0.00 40.66 40.98 1tum h LEU 54 CO 0.00 0.31 -0.16 0.06 -0.00 0.00 0.00 178.44 178.65 1tum h GLN 55 N -0.62 -0.31 -0.30 1.13 3.07 -1.36 -0.78 115.11 115.93 1tum h GLN 55 Ca 0.00 0.02 0.09 0.00 0.09 0.00 0.00 58.65 58.85 1tum h GLN 55 Cb 0.00 0.07 -0.01 0.00 0.08 0.00 0.00 27.48 27.62 1tum h GLN 55 CO 0.00 -0.21 0.70 1.05 0.09 0.00 0.00 178.83 180.46 1tum h GLU 56 N -0.32 0.00 0.00 0.06 -0.00 -1.49 -3.23 114.58 109.60 1tum h GLU 56 Ca 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.38 1tum h GLU 56 Cb 0.33 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.08 1tum h GLU 56 CO -0.08 0.00 0.00 0.39 -0.00 0.00 0.00 179.01 179.32 1tum n GLU 57 N -3.05 0.00 0.00 1.06 1.02 -0.30 -4.92 120.64 114.45 1tum n GLU 57 Ca 0.06 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.20 1tum n GLU 57 Cb 0.82 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 32.24 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 -1.22 -5.06 118.33 114.99 1tum n VAL 58 Ca 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 64.34 64.37 1tum n VAL 58 Cb 0.00 -0.11 0.00 0.00 -0.91 0.00 0.00 33.84 32.82 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 2.46 0.32 0.00 2.92 0.00 -1.22 -4.99 105.19 104.68 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 0.03 -0.61 -5.35 -1.26 -5.07 119.36 107.10 1tum n ILE 60 Ca 0.00 0.00 0.00 0.00 -0.27 0.00 0.00 62.75 62.48 1tum n ILE 60 Cb 0.00 0.00 0.00 0.00 -1.74 0.00 0.00 39.64 37.90 1tum n ILE 60 CO 0.00 0.00 0.00 0.41 -1.76 0.00 0.00 176.55 175.20 1tum n THR 61 N 0.00 0.00 0.00 7.28 -1.04 -1.26 -5.04 114.28 114.22 1tum n THR 61 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.01 1tum n THR 61 Cb 0.00 -0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.51 1tum n THR 61 CO 0.00 0.00 0.00 -0.81 -0.64 0.00 0.00 175.07 173.62 1tum n PRO 62 N -2.64 0.00 -4.05 -2.82 -0.04 -1.26 -4.86 135.00 119.33 1tum n PRO 62 Ca 0.00 0.13 -0.44 0.00 -0.04 0.00 0.00 63.50 63.15 1tum n PRO 62 Cb 0.00 -0.95 0.02 0.00 -0.04 0.00 0.00 33.50 32.52 1tum n PRO 62 CO 0.00 0.00 0.00 0.94 -0.04 0.00 0.00 175.50 176.40 1tum n GLN 63 N -0.59 -0.41 -1.52 0.54 0.00 -1.22 -4.61 117.38 109.57 1tum n GLN 63 Ca 0.00 0.16 -0.40 0.00 -0.00 0.00 0.00 57.00 56.75 1tum n GLN 63 Cb 0.00 -2.36 -0.07 0.00 0.00 0.00 0.00 30.24 27.81 1tum n GLN 63 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.06 178.64 1tum n HIS 64 N -4.68 1.26 -3.64 3.69 -0.00 -1.26 -4.85 115.22 105.73 1tum n HIS 64 Ca -0.14 0.20 -0.35 0.00 0.46 0.00 0.00 57.72 57.89 1tum n HIS 64 Cb 0.58 -2.56 -0.05 0.00 -0.12 0.00 0.00 29.99 27.83 1tum n HIS 64 CO 0.00 0.00 0.00 -0.59 0.46 0.00 0.00 176.34 176.21 1tum s PHE 65 N 10.38 3.60 -0.02 1.57 -0.12 -1.26 -2.19 117.98 129.94 1tum s PHE 65 Ca 1.10 0.72 -0.05 0.00 -0.05 0.00 0.00 56.93 58.66 1tum s PHE 65 Cb -0.58 -2.10 0.00 0.00 -0.63 0.00 0.00 43.02 39.71 1tum s PHE 65 CO 0.36 0.57 0.10 0.45 -0.05 0.00 0.00 175.22 176.66 1tum s SER 66 N -1.65 -0.01 -0.00 1.98 0.15 0.47 -4.93 113.70 109.70 1tum s SER 66 Ca 0.30 -0.03 -0.13 0.00 0.70 0.00 0.00 55.95 56.79 1tum s SER 66 Cb -0.14 0.21 -0.07 0.00 -1.71 0.00 0.00 66.02 64.31 1tum s SER 66 CO 0.16 -0.20 0.79 0.25 1.20 0.00 0.00 173.24 175.45 1tum h LEU 67 N 5.17 -0.39 0.00 3.45 7.12 -1.82 2.16 115.31 131.01 1tum h LEU 67 Ca -0.28 0.01 0.00 0.00 0.13 0.00 0.00 57.88 57.74 1tum h LEU 67 Cb 1.20 0.10 0.00 0.00 -0.53 0.00 0.00 40.66 41.43 1tum h LEU 67 CO 0.42 -0.17 0.00 0.33 -0.13 0.00 0.00 178.44 178.89 1tum n PHE 68 N -3.84 0.00 0.00 1.25 7.35 -1.26 -3.51 117.46 117.45 1tum n PHE 68 Ca -0.06 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.63 1tum n PHE 68 Cb 0.18 0.00 0.00 0.00 0.35 0.00 0.00 39.48 40.01 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 -2.42 -4.13 4.07 -1.26 -5.12 120.64 111.78 1tum n GLU 69 Ca 0.00 0.00 -0.06 0.00 -0.06 0.00 0.00 57.16 57.04 1tum n GLU 69 Cb 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 31.44 31.37 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 0.00 1.74 -2.37 5.31 2.85 -1.26 -4.26 118.16 120.16 1tum n LYS 70 Ca 0.00 -0.66 -0.04 0.00 -1.05 0.00 0.00 58.31 56.57 1tum n LYS 70 Cb 0.00 0.16 -0.01 0.00 -0.65 0.00 0.00 35.03 34.53 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 -3.19 -5.58 -0.00 -1.26 -4.85 117.00 102.13 1tum n LEU 71 Ca -0.03 -0.65 0.02 0.00 -0.00 0.00 0.00 56.01 55.35 1tum n LEU 71 Cb 0.11 0.40 -0.01 0.00 -0.00 0.00 0.00 43.42 43.92 1tum n LEU 71 CO 0.06 -0.12 0.09 -0.70 -0.00 0.00 0.00 177.39 176.72 1tum s GLU 72 N -2.26 0.71 0.28 1.47 2.12 -1.26 -3.52 118.70 116.24 1tum s GLU 72 Ca 0.08 0.07 -0.10 0.00 0.36 0.00 0.00 54.97 55.38 1tum s GLU 72 Cb 0.00 0.15 -0.07 0.00 0.26 0.00 0.00 34.13 34.47 1tum s GLU 72 CO 0.06 -1.13 0.62 -0.47 -0.54 0.00 0.00 175.26 173.79 1tum s TYR 73 N 2.26 3.43 -0.04 5.30 5.04 -1.11 -4.94 117.35 127.28 1tum s TYR 73 Ca 0.13 0.93 0.07 0.00 -2.44 0.00 0.00 57.07 55.76 1tum s TYR 73 Cb -0.07 -2.31 -0.02 0.00 0.35 0.00 0.00 41.96 39.91 1tum s TYR 73 CO -0.15 0.17 -0.25 -2.00 -1.34 0.00 0.00 175.55 171.98 1tum s GLU 74 N -3.09 2.36 0.46 4.97 2.12 -1.26 -1.97 118.70 122.29 1tum s GLU 74 Ca 0.49 -0.91 0.07 0.00 0.36 0.00 0.00 54.97 54.98 1tum s GLU 74 Cb -0.11 -2.12 0.01 0.00 0.26 0.00 0.00 34.13 32.17 1tum s GLU 74 CO 0.23 0.47 0.44 -0.06 -0.54 0.00 0.00 175.26 175.79 1tum s PHE 75 N -0.38 2.32 0.33 5.30 0.40 -0.50 -4.98 117.98 120.48 1tum s PHE 75 Ca 0.03 -0.60 0.13 0.00 -0.60 0.00 0.00 56.93 55.89 1tum s PHE 75 Cb -0.12 -2.13 1.01 0.00 0.51 0.00 0.00 43.02 42.30 1tum s PHE 75 CO 0.02 -0.33 1.69 -1.35 0.70 0.00 0.00 175.22 175.95 1tum h PRO 76 N 0.86 0.41 -0.08 0.24 0.11 -2.04 -3.19 132.00 128.31 1tum h PRO 76 Ca -0.39 -0.02 -0.18 0.00 0.11 0.00 0.00 66.00 65.51 1tum h PRO 76 Cb 1.28 -0.09 -0.20 0.00 0.11 0.00 0.00 31.00 32.10 1tum h PRO 76 CO 0.55 0.27 -0.43 -0.25 -0.21 0.00 0.00 178.00 177.93 1tum n ASP 77 N -4.98 -0.90 -3.40 -2.05 8.00 -1.26 -5.05 116.55 106.90 1tum n ASP 77 Ca 0.30 -2.19 -0.17 0.00 0.71 0.00 0.00 54.79 53.45 1tum n ASP 77 Cb 0.89 0.47 -0.10 0.00 -0.02 0.00 0.00 41.12 42.37 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 -0.61 0.31 0.19 -1.24 6.06 -1.21 -4.27 118.95 118.19 1tum s ARG 78 Ca 0.12 -0.05 -0.30 0.00 -2.50 0.00 0.00 55.73 53.00 1tum s ARG 78 Cb 0.43 -0.70 -0.08 0.00 0.06 0.00 0.00 34.95 34.66 1tum s ARG 78 CO -0.11 -0.96 1.02 -1.01 -2.50 0.00 0.00 175.30 171.73 1tum s HIS 79 N 2.37 3.76 0.09 5.12 3.76 -0.94 -1.40 115.29 128.05 1tum s HIS 79 Ca 0.09 1.76 0.04 0.00 -0.15 0.00 0.00 55.06 56.80 1tum s HIS 79 Cb -0.14 -3.13 -0.03 0.00 1.11 0.00 0.00 32.58 30.38 1tum s HIS 79 CO -0.30 -0.08 -0.11 0.42 -0.85 0.00 0.00 174.74 173.83 1tum s ILE 80 N -0.57 0.94 0.02 0.60 1.09 -0.83 -0.96 121.20 121.48 1tum s ILE 80 Ca 0.46 -1.52 -0.03 0.00 -1.10 0.00 0.00 60.65 58.46 1tum s ILE 80 Cb -0.27 -1.23 -0.01 0.00 -1.06 0.00 0.00 42.46 39.89 1tum s ILE 80 CO 0.34 -0.47 0.03 -0.89 -0.10 0.00 0.00 174.94 173.84 1tum s THR 81 N -2.10 0.11 -0.42 2.92 2.01 0.08 -2.75 115.64 115.49 1tum s THR 81 Ca 0.02 -0.87 0.05 0.00 0.31 0.00 0.00 61.69 61.20 1tum s THR 81 Cb -0.05 -0.37 0.19 0.00 0.01 0.00 0.00 72.50 72.27 1tum s THR 81 CO 0.01 -0.48 0.39 -0.11 -0.69 0.00 0.00 174.62 173.74 1tum n LEU 82 N 1.48 -0.16 -4.53 4.42 7.94 -1.23 0.20 117.00 125.11 1tum n LEU 82 Ca -0.23 -4.49 -0.52 0.00 -1.11 0.00 0.00 56.01 49.66 1tum n LEU 82 Cb 0.55 0.50 -0.07 0.00 0.53 0.00 0.00 43.42 44.94 1tum n LEU 82 CO 0.21 1.90 1.65 0.79 -1.11 0.00 0.00 177.39 180.83 1tum n TRP 83 N 2.47 1.80 -2.45 1.96 7.02 0.16 -4.10 117.44 124.31 1tum n TRP 83 Ca 0.28 0.30 -0.43 0.00 -1.02 0.00 0.00 57.50 56.63 1tum n TRP 83 Cb 0.48 -2.53 0.01 0.00 -2.42 0.00 0.00 31.31 26.85 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 8.37 2.95 -2.44 -5.99 3.01 -1.26 -1.73 117.46 120.36 1tum n PHE 84 Ca 0.36 -2.79 -0.38 0.00 1.01 0.00 0.00 57.45 55.65 1tum n PHE 84 Cb 0.21 -1.87 -0.03 0.00 -0.01 0.00 0.00 39.48 37.78 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 0.03 2.41 0.12 1.38 0.52 -1.25 -4.27 118.94 117.88 1tum s TRP 85 Ca 0.39 -0.63 -0.31 0.00 0.02 0.00 0.00 56.10 55.57 1tum s TRP 85 Cb 0.08 -4.55 -0.08 0.00 -1.15 0.00 0.00 33.47 27.78 1tum s TRP 85 CO 0.02 -1.84 1.43 -0.51 0.02 0.00 0.00 176.95 176.07 1tum s LEU 86 N 6.17 4.37 0.19 2.99 2.01 0.73 -3.60 118.68 131.53 1tum s LEU 86 Ca 0.53 2.37 0.10 0.00 0.01 0.00 0.00 54.13 57.14 1tum s LEU 86 Cb -0.01 -3.59 -0.04 0.00 0.01 0.00 0.00 46.19 42.57 1tum s LEU 86 CO -0.04 -0.69 -0.14 0.68 1.01 0.00 0.00 176.35 177.17 1tum s VAL 87 N 1.24 2.89 -0.15 -1.59 -7.23 -0.53 -0.39 120.40 114.65 1tum s VAL 87 Ca 0.66 -1.82 0.22 0.00 -1.81 0.00 0.00 61.98 59.23 1tum s VAL 87 Cb -0.38 -2.43 0.43 0.00 0.56 0.00 0.00 36.38 34.57 1tum s VAL 87 CO 0.30 -0.13 1.16 -0.62 -0.31 0.00 0.00 175.10 175.50 1tum n GLU 88 N 0.06 0.90 -2.60 4.82 1.02 -0.93 -2.26 120.64 121.65 1tum n GLU 88 Ca -0.11 -2.56 -0.02 0.00 -0.02 0.00 0.00 57.16 54.45 1tum n GLU 88 Cb 0.56 -0.67 0.12 0.00 -0.02 0.00 0.00 31.44 31.43 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 -0.20 1.27 -1.40 3.49 -4.01 -1.26 -4.77 116.66 109.78 1tum n ARG 89 Ca 0.02 -1.16 -0.32 0.00 -1.04 0.00 0.00 57.85 55.35 1tum n ARG 89 Cb 0.94 0.38 0.09 0.00 -3.04 0.00 0.00 32.46 30.82 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 0.12 2.37 0.00 2.89 -2.14 -1.26 -3.42 118.94 117.50 1tum s TRP 90 Ca 0.09 1.60 0.00 0.00 2.66 0.00 0.00 56.10 60.45 1tum s TRP 90 Cb 0.42 -3.21 0.00 0.00 -3.10 0.00 0.00 33.47 27.58 1tum s TRP 90 CO -0.12 -2.04 0.00 -0.85 -2.66 0.00 0.00 176.95 171.28 1tum n GLU 91 N -3.06 0.00 0.06 3.25 0.28 -1.26 -4.81 120.64 115.09 1tum n GLU 91 Ca 0.11 0.00 -0.12 0.00 -0.16 0.00 0.00 57.16 56.99 1tum n GLU 91 Cb 0.52 0.00 -0.05 0.00 1.43 0.00 0.00 31.44 33.34 1tum n GLU 91 CO 0.00 0.00 0.00 0.78 -0.16 0.00 0.00 177.13 177.75 1tum h GLY 92 N 0.00 -0.52 -2.45 -1.84 0.00 -2.01 -3.44 103.07 92.80 1tum h GLY 92 Ca 0.00 0.38 -0.35 0.00 0.00 0.00 0.00 47.33 47.36 1tum h GLY 92 CO 0.00 -0.23 -0.64 -1.83 0.00 0.00 0.00 176.54 173.84 1tum s GLU 93 N -6.01 1.32 0.00 4.80 -1.05 -1.26 -5.16 118.70 111.34 1tum s GLU 93 Ca -0.16 -1.68 0.00 0.00 -0.15 0.00 0.00 54.97 52.98 1tum s GLU 93 Cb 0.09 -0.43 0.00 0.00 -0.44 0.00 0.00 34.13 33.35 1tum s GLU 93 CO 0.65 -0.17 0.00 -0.35 0.95 0.00 0.00 175.26 176.34 1tum n PRO 94 N -0.40 -0.04 -0.67 -4.83 -0.04 -1.26 -4.75 135.00 123.00 1tum n PRO 94 Ca -0.04 0.00 -0.03 0.00 -0.04 0.00 0.00 63.50 63.40 1tum n PRO 94 Cb 0.65 0.00 -0.03 0.00 -0.04 0.00 0.00 33.50 34.08 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 -1.76 0.00 0.10 0.54 4.27 -1.26 -4.55 117.44 114.78 1tum n TRP 95 Ca 0.00 -0.20 0.02 0.00 -3.89 0.00 0.00 57.50 53.43 1tum n TRP 95 Cb 0.00 0.35 0.03 0.00 -1.36 0.00 0.00 31.31 30.33 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 0.31 3.74 -1.67 0.00 -1.26 -4.06 105.19 102.25 1tum n GLY 96 Ca -0.11 -0.14 -0.41 0.00 0.00 0.00 0.00 46.02 45.36 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 -0.60 4.64 0.00 1.61 -2.85 -1.26 -2.34 119.74 118.95 1tum s LYS 97 Ca 0.07 1.66 0.00 0.00 -1.00 0.00 0.00 55.97 56.70 1tum s LYS 97 Cb 0.04 -3.28 0.00 0.00 -2.06 0.00 0.00 37.83 32.53 1tum s LYS 97 CO 0.06 0.16 0.00 -1.91 0.10 0.00 0.00 175.35 173.76 1tum n GLU 98 N 2.23 0.00 -0.67 1.78 4.07 0.83 -4.67 120.64 124.21 1tum n GLU 98 Ca 0.02 0.00 -0.00 0.00 -0.06 0.00 0.00 57.16 57.12 1tum n GLU 98 Cb 0.47 0.00 0.24 0.00 -0.06 0.00 0.00 31.44 32.09 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 3.90 2.80 3.96 8.31 0.00 -1.26 -4.91 105.19 117.99 1tum n GLY 99 Ca 0.00 -0.66 -0.22 0.00 0.00 0.00 0.00 46.02 45.14 1tum n GLY 99 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1tum s GLN 100 N -2.22 3.04 0.13 1.61 -2.07 -1.26 -5.01 119.66 113.87 1tum s GLN 100 Ca 0.38 -0.65 -0.13 0.00 -1.82 0.00 0.00 55.36 53.14 1tum s GLN 100 Cb 0.30 -2.62 -0.02 0.00 -1.09 0.00 0.00 33.01 29.58 1tum s GLN 100 CO 0.10 -0.22 1.55 -1.00 -1.32 0.00 0.00 175.29 174.40 1tum h PRO 101 N 0.50 0.79 -4.65 9.60 0.14 -1.95 -3.48 132.00 132.95 1tum h PRO 101 Ca -0.46 -0.28 0.00 0.00 0.14 0.00 0.00 66.00 65.40 1tum h PRO 101 Cb 1.26 -0.05 0.00 0.00 0.14 0.00 0.00 31.00 32.34 1tum h PRO 101 CO 0.56 0.89 -0.88 0.41 0.14 0.00 0.00 178.00 179.11 1tum n GLY 102 N -0.26 -5.22 2.93 1.56 0.00 -1.26 -4.97 105.19 97.98 1tum n GLY 102 Ca -0.01 0.07 -0.13 0.00 0.00 0.00 0.00 46.02 45.95 1tum n GLY 102 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1tum s GLU 103 N -0.54 0.09 0.03 1.61 -1.05 -0.36 -4.82 118.70 113.66 1tum s GLU 103 Ca 0.00 0.26 -0.37 0.00 -0.15 0.00 0.00 54.97 54.72 1tum s GLU 103 Cb 0.00 -0.09 -0.16 0.00 -0.44 0.00 0.00 34.13 33.45 1tum s GLU 103 CO 0.00 -0.11 1.50 0.91 0.95 0.00 0.00 175.26 178.51 1tum n TRP 104 N 3.73 1.83 -4.07 4.83 8.01 -1.21 -2.54 117.44 128.01 1tum n TRP 104 Ca -0.21 0.49 -0.33 0.00 -1.31 0.00 0.00 57.50 56.14 1tum n TRP 104 Cb 0.55 -2.42 -0.15 0.00 -2.01 0.00 0.00 31.31 27.27 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 1.36 2.77 0.00 -0.99 1.75 0.14 -4.84 119.30 119.49 1tum s MET 105 Ca 0.86 -0.99 -0.03 0.00 -1.25 0.00 0.00 55.69 54.28 1tum s MET 105 Cb -0.90 -2.75 -0.15 0.00 2.84 0.00 0.00 34.83 33.88 1tum s MET 105 CO 0.48 -0.34 2.88 0.45 -0.65 0.00 0.00 175.02 177.84 1tum n SER 106 N 4.58 5.23 -4.87 1.11 2.88 -1.26 -2.79 113.62 118.50 1tum n SER 106 Ca -0.18 -2.44 -0.31 0.00 -1.33 0.00 0.00 58.87 54.61 1tum n SER 106 Cb 0.47 -1.28 -0.01 0.00 -0.75 0.00 0.00 64.21 62.65 1tum n SER 106 CO 0.00 0.00 0.00 -0.22 -1.23 0.00 0.00 175.04 173.59 1tum s LEU 107 N 0.00 3.43 -0.09 2.46 0.20 -1.26 -4.98 118.68 118.44 1tum s LEU 107 Ca 0.37 1.38 0.02 0.00 0.69 0.00 0.00 54.13 56.58 1tum s LEU 107 Cb 0.18 -4.37 -0.02 0.00 -0.43 0.00 0.00 46.19 41.55 1tum s LEU 107 CO 0.00 -0.72 -0.15 -0.69 -0.29 0.00 0.00 176.35 174.50 1tum s VAL 108 N -2.91 2.96 -0.44 1.68 1.01 -1.26 -4.45 120.40 116.98 1tum s VAL 108 Ca 0.55 -0.72 -0.39 0.00 0.00 0.00 0.00 61.98 61.42 1tum s VAL 108 Cb -0.11 -2.20 0.06 0.00 0.00 0.00 0.00 36.38 34.13 1tum s VAL 108 CO 0.45 0.55 0.65 0.61 0.00 0.00 0.00 175.10 177.37 1tum n GLY 109 N 3.03 0.18 3.04 4.51 0.00 -1.26 -4.77 105.19 109.92 1tum n GLY 109 Ca -0.18 1.13 -0.37 0.00 0.00 0.00 0.00 46.02 46.61 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 -0.21 -3.84 -3.52 0.99 0.00 -1.23 -4.72 117.00 104.48 1tum n LEU 110 Ca -0.09 0.07 -0.17 0.00 0.00 0.00 0.00 56.01 55.81 1tum n LEU 110 Cb 0.67 -0.66 -0.06 0.00 0.00 0.00 0.00 43.42 43.38 1tum n LEU 110 CO 0.55 -3.80 0.42 0.21 0.00 0.00 0.00 177.39 174.77 1tum s ASN 111 N -1.12 -0.64 0.64 1.96 2.47 -1.26 -2.08 114.94 114.91 1tum s ASN 111 Ca 0.40 0.62 0.33 0.00 0.42 0.00 0.00 52.86 54.63 1tum s ASN 111 Cb -0.02 0.54 1.84 0.00 -1.45 0.00 0.00 41.25 42.15 1tum s ASN 111 CO 0.72 -0.65 2.09 0.00 -3.72 0.00 0.00 177.10 175.54 1tum h ALA 112 N 2.91 1.45 -1.23 1.71 0.00 -1.80 -1.32 119.26 120.98 1tum h ALA 112 Ca -0.28 -0.00 0.41 0.00 0.00 0.00 0.00 54.91 55.03 1tum h ALA 112 Cb 1.16 0.01 -0.13 0.00 0.00 0.00 0.00 17.79 18.82 1tum h ALA 112 CO 0.39 -0.26 0.77 0.22 0.00 0.00 0.00 179.25 180.37 1tum h ASP 113 N 0.00 0.30 -0.00 0.00 3.58 -1.95 0.24 116.42 118.59 1tum h ASP 113 Ca 0.04 0.15 0.00 0.00 0.42 0.00 0.00 57.03 57.64 1tum h ASP 113 Cb 0.48 0.13 0.00 0.00 1.72 0.00 0.00 39.33 41.66 1tum h ASP 113 CO -0.00 -0.18 -0.20 0.47 -2.88 0.00 0.00 179.24 176.45 1tum n ASP 114 N -4.79 0.42 -4.62 2.28 8.00 -0.54 -4.55 116.55 112.76 1tum n ASP 114 Ca 0.36 -0.71 -0.37 0.00 0.71 0.00 0.00 54.79 54.78 1tum n ASP 114 Cb 1.32 0.85 -0.10 0.00 -0.02 0.00 0.00 41.12 43.17 1tum n ASP 114 CO 0.00 0.00 0.00 0.12 -0.39 0.00 0.00 177.20 176.93 1tum s PHE 115 N -1.32 3.26 0.54 1.24 2.19 0.85 -1.80 117.98 122.94 1tum s PHE 115 Ca 0.03 0.12 -0.20 0.00 0.33 0.00 0.00 56.93 57.21 1tum s PHE 115 Cb 0.04 -2.28 -0.07 0.00 -1.31 0.00 0.00 43.02 39.39 1tum s PHE 115 CO 0.18 -0.03 0.84 -2.30 1.83 0.00 0.00 175.22 175.74 1tum n PRO 116 N 4.50 0.89 0.27 10.12 -0.02 -1.26 -4.55 135.00 144.96 1tum n PRO 116 Ca -0.15 0.34 0.12 0.00 -2.02 0.00 0.00 63.50 61.79 1tum n PRO 116 Cb 0.52 -1.99 0.75 0.00 -0.02 0.00 0.00 33.50 32.76 1tum n PRO 116 CO 0.00 0.00 0.00 -1.00 1.98 0.00 0.00 175.50 176.48 1tum h PRO 117 N 0.68 0.00 -0.89 0.52 0.13 -1.96 -3.05 132.00 127.43 1tum h PRO 117 Ca -0.46 0.00 0.20 0.00 -0.87 0.00 0.00 66.00 64.87 1tum h PRO 117 Cb 1.37 0.00 -0.17 0.00 0.13 0.00 0.00 31.00 32.33 1tum h PRO 117 CO 0.51 0.08 -0.11 0.00 -0.23 0.00 0.00 178.00 178.26 1tum h ALA 118 N 1.92 0.79 -1.15 -0.56 0.00 -2.01 0.27 119.26 118.52 1tum h ALA 118 Ca -0.00 0.32 -0.79 0.00 0.00 0.00 0.00 54.91 54.44 1tum h ALA 118 Cb 0.19 0.60 -0.27 0.00 0.00 0.00 0.00 17.79 18.31 1tum h ALA 118 CO 0.01 -0.45 1.04 0.09 0.00 0.00 0.00 179.25 179.94 1tum n ASN 119 N -5.50 7.42 -0.13 0.00 5.03 -1.15 -4.73 115.26 116.20 1tum n ASN 119 Ca 0.16 -3.75 -0.11 0.00 0.87 0.00 0.00 54.58 51.74 1tum n ASN 119 Cb 0.54 -1.12 -0.02 0.00 -1.02 0.00 0.00 39.78 38.15 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 3.68 0.71 -0.55 3.52 5.08 -0.64 -0.56 114.58 125.82 1tum h GLU 120 Ca 0.55 -0.27 0.12 0.00 -1.00 0.00 0.00 59.36 58.77 1tum h GLU 120 Cb 0.19 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.37 1tum h GLU 120 CO 1.29 0.86 0.38 -1.35 -1.00 0.00 0.00 179.01 179.19 1tum h PRO 121 N 0.51 0.18 0.00 2.33 0.11 -1.84 -1.02 132.00 132.27 1tum h PRO 121 Ca 0.09 -0.01 -0.37 0.00 0.11 0.00 0.00 66.00 65.83 1tum h PRO 121 Cb 0.59 -0.04 -0.07 0.00 0.11 0.00 0.00 31.00 31.59 1tum h PRO 121 CO 0.04 0.12 -2.39 0.28 -0.21 0.00 0.00 178.00 175.83 1tum n VAL 122 N -4.43 1.40 -0.14 3.15 0.31 -1.20 -4.30 118.33 113.12 1tum n VAL 122 Ca 0.10 -0.57 0.12 0.00 -0.01 0.00 0.00 64.34 63.98 1tum n VAL 122 Cb 0.49 -1.28 0.47 0.00 -0.91 0.00 0.00 33.84 32.61 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 0.88 -0.97 2.52 2.04 -0.93 0.15 117.51 121.20 1tum h ILE 123 Ca -0.55 -0.17 0.18 0.00 1.00 0.00 0.00 64.86 65.32 1tum h ILE 123 Cb 1.89 0.35 -0.09 0.00 -0.74 0.00 0.00 36.82 38.23 1tum h ILE 123 CO -0.07 0.09 0.61 0.00 0.00 0.00 0.00 178.15 178.78 1tum h ALA 124 N 1.66 1.79 0.18 1.87 0.00 -1.37 -1.02 119.26 122.37 1tum h ALA 124 Ca 0.32 0.05 -0.30 0.00 0.00 0.00 0.00 54.91 54.98 1tum h ALA 124 Cb 0.60 -0.10 0.02 0.00 0.00 0.00 0.00 17.79 18.31 1tum h ALA 124 CO -0.10 -0.11 -1.34 0.87 0.00 0.00 0.00 179.25 178.56 1tum h LYS 125 N 0.71 0.41 -0.98 0.00 1.79 -0.94 -3.25 116.57 114.31 1tum h LYS 125 Ca 0.53 -0.69 0.02 0.00 -2.18 0.00 0.00 60.65 58.33 1tum h LYS 125 Cb 0.88 0.25 -0.05 0.00 -1.58 0.00 0.00 32.23 31.73 1tum h LYS 125 CO -0.30 1.33 0.64 -0.07 -1.08 0.00 0.00 179.45 179.97 1tum h LEU 126 N 0.12 1.09 -1.22 2.94 4.07 -0.71 -0.08 115.31 121.52 1tum h LEU 126 Ca -0.19 -0.02 0.45 0.00 0.08 0.00 0.00 57.88 58.20 1tum h LEU 126 Cb 2.05 -0.26 -0.16 0.00 1.08 0.00 0.00 40.66 43.37 1tum h LEU 126 CO 0.24 0.77 0.74 0.29 -1.08 0.00 0.00 178.44 179.40 1tum n LYS 127 N -4.41 -0.05 -0.10 1.13 5.02 -0.50 -0.22 118.16 119.04 1tum n LYS 127 Ca 0.12 1.30 -0.20 0.00 -2.02 0.00 0.00 58.31 57.51 1tum n LYS 127 Cb 0.06 -2.46 -0.12 0.00 -0.02 0.00 0.00 35.03 32.48 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 -1.20 -3.43 114.38 114.81 1tum h ARG 128 Ca 0.86 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.91 1tum h ARG 128 Cb 2.59 0.00 0.00 0.00 0.08 0.00 0.00 29.97 32.64 1tum h ARG 128 CO -0.59 1.00 0.00 -0.11 -1.07 0.00 0.00 179.97 179.21