#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 -3.73 3.17 -0.00 -1.26 -5.08 118.16 111.26 1tum n LYS 2 Ca 0.00 0.00 -0.10 0.00 -0.00 0.00 0.00 58.31 58.21 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 -0.06 1.07 -0.29 -1.58 2.20 -1.26 -3.65 119.74 116.16 1tum s LYS 3 Ca 0.00 -0.83 -0.01 0.00 -0.36 0.00 0.00 55.97 54.77 1tum s LYS 3 Cb 0.00 0.44 0.18 0.00 -1.51 0.00 0.00 37.83 36.94 1tum s LYS 3 CO 0.00 -0.41 0.57 -1.17 -0.36 0.00 0.00 175.35 173.99 1tum s LEU 4 N -2.84 -1.30 0.41 5.43 1.98 0.56 -4.93 118.68 117.98 1tum s LEU 4 Ca 0.06 0.81 0.08 0.00 -2.89 0.00 0.00 54.13 52.18 1tum s LEU 4 Cb 0.02 2.05 -0.01 0.00 0.66 0.00 0.00 46.19 48.91 1tum s LEU 4 CO -0.09 -0.26 0.43 -1.10 -1.89 0.00 0.00 176.35 173.43 1tum s GLN 5 N 2.82 2.64 -0.06 1.98 1.11 -1.26 0.85 119.66 127.75 1tum s GLN 5 Ca 0.20 -1.42 -0.01 0.00 0.01 0.00 0.00 55.36 54.14 1tum s GLN 5 Cb -0.15 -2.50 0.03 0.00 -1.01 0.00 0.00 33.01 29.37 1tum s GLN 5 CO -0.20 -0.19 -0.01 0.42 0.01 0.00 0.00 175.29 175.32 1tum s ILE 6 N -2.42 0.42 -1.42 1.08 1.01 0.11 -3.66 121.20 116.32 1tum s ILE 6 Ca 0.49 0.05 -0.08 0.00 0.00 0.00 0.00 60.65 61.12 1tum s ILE 6 Cb -0.05 -0.54 0.06 0.00 0.01 0.00 0.00 42.46 41.93 1tum s ILE 6 CO 0.29 0.25 2.48 0.00 0.00 0.00 0.00 174.94 177.96 1tum n ALA 7 N 4.82 6.76 -0.74 9.38 0.00 -1.26 -0.28 120.51 139.19 1tum n ALA 7 Ca -0.13 -3.93 0.00 0.00 0.00 0.00 0.00 53.44 49.38 1tum n ALA 7 Cb 0.50 -3.05 0.00 0.00 0.00 0.00 0.00 19.45 16.91 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 2.77 0.00 -2.55 0.00 3.14 -1.10 -4.15 118.33 116.45 1tum n VAL 8 Ca 0.64 0.17 -0.01 0.00 -2.96 0.00 0.00 64.34 62.19 1tum n VAL 8 Cb 0.27 -0.47 0.00 0.00 -1.06 0.00 0.00 33.84 32.58 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 2.24 -3.85 3.44 7.55 0.00 -0.63 -4.53 105.19 109.40 1tum n GLY 9 Ca 0.00 0.43 -0.32 0.00 0.00 0.00 0.00 46.02 46.13 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 0.52 0.00 -3.39 -0.61 5.41 -1.23 -4.54 119.36 115.52 1tum n ILE 10 Ca 0.01 -0.22 -0.26 0.00 1.00 0.00 0.00 62.75 63.28 1tum n ILE 10 Cb 0.04 -0.76 -0.08 0.00 -0.71 0.00 0.00 39.64 38.13 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 -4.18 1.14 -1.77 1.39 -5.35 -1.26 -1.60 119.36 107.73 1tum n ILE 11 Ca 0.06 -4.71 -0.31 0.00 -0.27 0.00 0.00 62.75 57.51 1tum n ILE 11 Cb 0.55 -2.04 0.02 0.00 -1.74 0.00 0.00 39.64 36.44 1tum n ILE 11 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1tum s ARG 12 N -1.85 3.35 0.00 6.28 1.70 -1.18 -3.32 118.95 123.93 1tum s ARG 12 Ca 0.37 0.84 0.00 0.00 -0.47 0.00 0.00 55.73 56.47 1tum s ARG 12 Cb 0.13 -2.05 0.00 0.00 -0.57 0.00 0.00 34.95 32.47 1tum s ARG 12 CO -0.07 -0.77 0.00 0.27 -1.08 0.00 0.00 175.30 173.65 1tum n ASN 13 N -2.86 0.00 -0.05 -2.89 2.04 -0.26 -3.90 115.26 107.34 1tum n ASN 13 Ca 0.07 0.00 -0.11 0.00 -0.44 0.00 0.00 54.58 54.10 1tum n ASN 13 Cb 0.54 0.00 -0.14 0.00 -2.53 0.00 0.00 39.78 37.64 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 0.00 -1.26 -4.81 120.64 111.40 1tum n GLU 14 Ca 0.00 0.20 0.00 0.00 0.00 0.00 0.00 57.16 57.36 1tum n GLU 14 Cb 0.00 -1.69 0.00 0.00 0.00 0.00 0.00 31.44 29.75 1tum n GLU 14 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.13 175.42 1tum n ASN 15 N -3.02 0.00 -2.21 4.31 2.85 -1.26 -4.88 115.26 111.05 1tum n ASN 15 Ca -0.25 0.00 -0.03 0.00 -0.11 0.00 0.00 54.58 54.20 1tum n ASN 15 Cb 1.08 0.27 0.08 0.00 1.24 0.00 0.00 39.78 42.45 1tum n ASN 15 CO 0.00 0.00 0.00 -3.20 -2.11 0.00 0.00 177.26 171.95 1tum n ASN 16 N -2.05 -1.23 -4.42 1.20 4.05 -1.26 -4.95 115.26 106.60 1tum n ASN 16 Ca 0.00 -2.03 -0.44 0.00 0.45 0.00 0.00 54.58 52.56 1tum n ASN 16 Cb 0.00 0.54 -0.03 0.00 1.23 0.00 0.00 39.78 41.52 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 0.09 3.38 0.16 1.20 2.02 -1.25 -4.01 118.70 120.29 1tum s GLU 17 Ca 0.06 -1.56 -0.02 0.00 0.02 0.00 0.00 54.97 53.48 1tum s GLU 17 Cb 0.32 -4.58 -0.05 0.00 0.10 0.00 0.00 34.13 29.93 1tum s GLU 17 CO -0.09 -1.68 0.35 0.96 0.02 0.00 0.00 175.26 174.83 1tum s ILE 18 N 2.68 5.22 -0.01 -1.63 -5.25 -1.20 -1.10 121.20 119.90 1tum s ILE 18 Ca 0.24 -0.25 -0.03 0.00 -0.99 0.00 0.00 60.65 59.62 1tum s ILE 18 Cb -0.12 -3.68 -0.13 0.00 2.95 0.00 0.00 42.46 41.47 1tum s ILE 18 CO -0.02 -0.05 2.86 0.33 -1.79 0.00 0.00 174.94 176.27 1tum n PHE 19 N -0.27 0.06 -2.45 1.37 7.35 -1.21 0.52 117.46 122.83 1tum n PHE 19 Ca -0.04 -1.30 -0.32 0.00 -0.76 0.00 0.00 57.45 55.04 1tum n PHE 19 Cb 0.53 -1.10 -0.03 0.00 0.35 0.00 0.00 39.48 39.23 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 0.43 4.59 -0.79 -2.13 1.10 -0.91 -1.57 121.20 121.92 1tum s ILE 20 Ca 0.36 1.10 -0.25 0.00 -0.51 0.00 0.00 60.65 61.35 1tum s ILE 20 Cb 0.18 -3.73 -0.06 0.00 0.15 0.00 0.00 42.46 39.00 1tum s ILE 20 CO -0.00 -0.68 2.03 0.28 -2.11 0.00 0.00 174.94 174.45 1tum s THR 21 N -2.61 3.33 -0.99 4.00 -1.32 -1.26 -0.80 115.64 115.99 1tum s THR 21 Ca 0.57 -0.16 -0.10 0.00 -1.21 0.00 0.00 61.69 60.79 1tum s THR 21 Cb -0.10 -3.77 0.25 0.00 -1.51 0.00 0.00 72.50 67.37 1tum s THR 21 CO 0.32 -0.73 0.96 -0.60 -2.21 0.00 0.00 174.62 172.36 1tum s ARG 22 N 7.39 3.91 -0.10 7.08 6.06 -1.26 -4.10 118.95 137.94 1tum s ARG 22 Ca 0.75 -2.94 -0.09 0.00 -2.50 0.00 0.00 55.73 50.94 1tum s ARG 22 Cb -0.10 -4.47 0.01 0.00 0.06 0.00 0.00 34.95 30.46 1tum s ARG 22 CO 0.07 -1.26 0.15 0.54 -2.50 0.00 0.00 175.30 172.31 1tum n ARG 23 N 3.14 -0.53 -0.25 5.12 1.74 -1.24 -4.73 116.66 119.92 1tum n ARG 23 Ca 0.20 0.60 -0.02 0.00 -0.77 0.00 0.00 57.85 57.86 1tum n ARG 23 Cb 0.42 -0.80 0.05 0.00 -1.02 0.00 0.00 32.46 31.10 1tum n ARG 23 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1tum h ALA 24 N 2.01 0.22 -3.00 7.54 0.00 -1.94 -3.40 119.26 120.68 1tum h ALA 24 Ca -0.13 0.23 0.00 0.00 0.00 0.00 0.00 54.91 55.01 1tum h ALA 24 Cb 0.68 0.72 0.00 0.00 0.00 0.00 0.00 17.79 19.19 1tum h ALA 24 CO 0.05 -0.55 0.00 0.00 0.00 0.00 0.00 179.25 178.75 1tum n ALA 25 N -3.23 0.00 0.10 0.00 0.00 -1.26 -4.94 120.51 111.17 1tum n ALA 25 Ca 0.08 0.00 -0.02 0.00 0.00 0.00 0.00 53.44 53.49 1tum n ALA 25 Cb 0.37 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.79 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 -0.02 0.00 -1.17 0.00 3.32 -1.97 -3.49 116.42 113.09 1tum h ASP 26 Ca 0.00 0.00 0.11 0.00 0.02 0.00 0.00 57.03 57.16 1tum h ASP 26 Cb 0.00 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 39.52 1tum h ASP 26 CO 0.00 0.75 -0.15 0.00 -1.72 0.00 0.00 179.24 178.12 1tum n ALA 27 N -2.29 -1.53 -2.02 3.45 0.00 -1.26 -4.81 120.51 112.05 1tum n ALA 27 Ca 0.01 0.13 -0.04 0.00 0.00 0.00 0.00 53.44 53.54 1tum n ALA 27 Cb 0.83 -0.48 -0.04 0.00 0.00 0.00 0.00 19.45 19.76 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 -1.83 0.00 0.00 0.00 8.25 -1.26 -4.96 115.22 115.42 1tum n HIS 28 Ca 0.00 -0.29 0.00 0.00 -0.26 0.00 0.00 57.72 57.17 1tum n HIS 28 Cb 0.19 0.36 0.00 0.00 1.12 0.00 0.00 29.99 31.65 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 0.02 0.00 -0.98 -0.41 2.81 -1.26 -5.01 117.12 112.29 1tum n MET 29 Ca -0.15 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 55.74 1tum n MET 29 Cb 0.64 -0.75 0.00 0.00 -0.71 0.00 0.00 33.22 32.40 1tum n MET 29 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1tum n ALA 30 N -2.29 0.00 0.47 3.04 0.00 -1.26 -4.83 120.51 115.64 1tum n ALA 30 Ca 0.00 0.00 0.08 0.00 0.00 0.00 0.00 53.44 53.52 1tum n ALA 30 Cb 0.34 -0.06 0.22 0.00 0.00 0.00 0.00 19.45 19.95 1tum n ALA 30 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 1tum n ASN 31 N -0.00 2.59 -1.38 0.00 6.94 -1.24 -4.23 115.26 117.94 1tum n ASN 31 Ca 0.00 -2.00 -0.02 0.00 -0.02 0.00 0.00 54.58 52.55 1tum n ASN 31 Cb 0.00 -0.32 0.01 0.00 -2.36 0.00 0.00 39.78 37.11 1tum n ASN 31 CO 0.00 0.00 0.00 1.17 -1.03 0.00 0.00 177.26 177.40 1tum n LYS 32 N 0.92 1.09 -3.66 -3.83 0.00 -1.24 -3.85 118.16 107.59 1tum n LYS 32 Ca 0.16 -0.19 -0.37 0.00 0.00 0.00 0.00 58.31 57.90 1tum n LYS 32 Cb 0.41 -1.08 -0.08 0.00 0.00 0.00 0.00 35.03 34.28 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 -0.22 5.46 0.00 3.14 1.43 -1.11 -3.62 118.68 123.76 1tum s LEU 33 Ca 0.04 -3.05 0.00 0.00 -1.03 0.00 0.00 54.13 50.09 1tum s LEU 33 Cb 0.03 -1.90 0.00 0.00 0.03 0.00 0.00 46.19 44.35 1tum s LEU 33 CO 0.00 -0.34 0.00 1.21 0.23 0.00 0.00 176.35 177.45 1tum n GLU 34 N 3.26 2.52 -3.71 1.70 2.13 -1.26 -3.63 120.64 121.64 1tum n GLU 34 Ca 0.12 0.00 -0.11 0.00 0.66 0.00 0.00 57.16 57.82 1tum n GLU 34 Cb 0.38 0.00 -0.12 0.00 0.27 0.00 0.00 31.44 31.98 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 2.79 -0.49 -0.68 4.31 0.08 -1.26 -4.81 117.98 117.92 1tum s PHE 35 Ca 0.00 1.09 -0.25 0.00 0.12 0.00 0.00 56.93 57.88 1tum s PHE 35 Cb 0.00 0.18 -0.13 0.00 -0.57 0.00 0.00 43.02 42.50 1tum s PHE 35 CO 0.00 -0.29 2.43 -0.35 -0.10 0.00 0.00 175.22 176.91 1tum n PRO 36 N 4.14 0.70 0.00 0.24 -0.04 -1.26 -4.75 135.00 134.03 1tum n PRO 36 Ca -0.23 -0.30 0.00 0.00 -0.04 0.00 0.00 63.50 62.92 1tum n PRO 36 Cb 0.55 -3.18 0.00 0.00 -0.04 0.00 0.00 33.50 30.83 1tum n PRO 36 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1tum n GLY 37 N 6.30 -2.55 0.00 0.55 0.00 -1.25 -3.93 105.19 104.30 1tum n GLY 37 Ca 0.46 -0.74 0.00 0.00 0.00 0.00 0.00 46.02 45.73 1tum n GLY 37 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1tum n GLY 38 N 0.00 2.20 1.86 -0.02 0.00 -1.26 -3.71 105.19 104.27 1tum n GLY 38 Ca 0.00 -0.20 -0.01 0.00 0.00 0.00 0.00 46.02 45.81 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 -1.27 -2.77 1.61 3.00 -1.26 -4.60 118.16 112.87 1tum n LYS 39 Ca 0.00 1.32 -0.41 0.00 -0.00 0.00 0.00 58.31 59.22 1tum n LYS 39 Cb 0.00 -2.34 -0.04 0.00 0.00 0.00 0.00 35.03 32.65 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 -0.38 4.76 0.00 3.15 -1.16 -1.24 -4.42 121.20 121.91 1tum s ILE 40 Ca -0.04 1.98 0.00 0.00 -0.51 0.00 0.00 60.65 62.08 1tum s ILE 40 Cb 0.00 -4.28 0.00 0.00 0.61 0.00 0.00 42.46 38.79 1tum s ILE 40 CO 0.25 0.23 0.00 -1.84 -2.81 0.00 0.00 174.94 170.77 1tum n GLU 41 N 3.46 0.00 -0.61 3.50 0.28 -1.26 -4.67 120.64 121.33 1tum n GLU 41 Ca 0.04 0.00 -0.30 0.00 -0.16 0.00 0.00 57.16 56.73 1tum n GLU 41 Cb 0.50 0.00 0.20 0.00 1.43 0.00 0.00 31.44 33.57 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 -0.27 -1.25 0.00 3.44 2.81 -1.26 -4.54 117.12 116.05 1tum n MET 42 Ca 0.00 -0.32 0.00 0.00 -1.81 0.00 0.00 57.70 55.57 1tum n MET 42 Cb 0.00 -2.21 0.00 0.00 -0.71 0.00 0.00 33.22 30.30 1tum n MET 42 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1tum n GLY 43 N 0.77 2.97 0.56 3.03 0.00 -1.26 -3.91 105.19 107.36 1tum n GLY 43 Ca 0.08 0.21 -0.02 0.00 0.00 0.00 0.00 46.02 46.29 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 -3.80 1.61 0.28 -1.26 -5.02 120.64 126.45 1tum n GLU 44 Ca 0.00 -0.31 -0.12 0.00 -0.16 0.00 0.00 57.16 56.56 1tum n GLU 44 Cb 0.00 0.24 -0.11 0.00 1.43 0.00 0.00 31.44 33.00 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 0.02 0.33 3.84 2.01 -1.26 -5.00 115.64 115.59 1tum s THR 45 Ca 0.00 -0.17 0.17 0.00 0.31 0.00 0.00 61.69 62.00 1tum s THR 45 Cb 0.00 -0.39 0.17 0.00 0.01 0.00 0.00 72.50 72.29 1tum s THR 45 CO 0.00 -0.10 1.46 -0.65 -0.69 0.00 0.00 174.62 174.65 1tum h PRO 46 N 5.28 0.00 0.00 4.92 0.11 -1.97 -0.79 132.00 139.55 1tum h PRO 46 Ca -0.27 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.84 1tum h PRO 46 Cb 1.19 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.30 1tum h PRO 46 CO 0.37 0.00 0.00 0.39 -0.21 0.00 0.00 178.00 178.55 1tum n GLU 47 N -2.38 0.00 -0.37 1.05 1.02 -1.26 -1.36 120.64 117.34 1tum n GLU 47 Ca -0.01 0.00 0.29 0.00 -0.02 0.00 0.00 57.16 57.42 1tum n GLU 47 Cb 0.43 -0.45 0.56 0.00 -0.02 0.00 0.00 31.44 31.97 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 0.24 0.44 3.49 4.20 -1.86 0.34 115.11 121.96 1tum h GLN 48 Ca 0.00 -0.01 -0.02 0.00 0.06 0.00 0.00 58.65 58.67 1tum h GLN 48 Cb 0.00 -0.06 0.00 0.00 0.30 0.00 0.00 27.48 27.73 1tum h GLN 48 CO 0.00 0.16 -0.21 0.00 -0.67 0.00 0.00 178.83 178.11 1tum h ALA 49 N 1.64 -1.02 -0.07 3.87 0.00 -1.26 0.17 119.26 122.60 1tum h ALA 49 Ca 0.71 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 55.48 1tum h ALA 49 Cb 1.98 0.23 -0.00 0.00 0.00 0.00 0.00 17.79 19.99 1tum h ALA 49 CO -0.39 -0.97 0.01 -0.24 0.00 0.00 0.00 179.25 177.66 1tum h VAL 50 N -0.66 1.21 -0.50 0.00 3.04 -0.22 0.89 116.25 120.02 1tum h VAL 50 Ca -0.06 -0.64 0.06 0.00 -1.01 0.00 0.00 66.70 65.05 1tum h VAL 50 Cb 0.45 1.50 -0.05 0.00 -2.01 0.00 0.00 31.29 31.18 1tum h VAL 50 CO 0.10 0.18 0.19 1.62 -1.01 0.00 0.00 177.57 178.65 1tum h VAL 51 N -0.11 0.85 0.00 1.51 3.04 -0.46 0.95 116.25 122.03 1tum h VAL 51 Ca 0.02 -0.13 -0.10 0.00 -1.01 0.00 0.00 66.70 65.48 1tum h VAL 51 Cb 0.27 0.44 -0.01 0.00 -2.01 0.00 0.00 31.29 29.98 1tum h VAL 51 CO 0.00 0.07 -0.47 0.03 -1.01 0.00 0.00 177.57 176.19 1tum h ARG 52 N 0.38 0.00 0.00 4.17 2.47 -0.89 -0.79 114.38 119.72 1tum h ARG 52 Ca 0.23 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.95 1tum h ARG 52 Cb 0.23 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.55 1tum h ARG 52 CO -0.23 0.47 0.00 0.39 0.56 0.00 0.00 179.97 181.17 1tum n GLU 53 N -3.63 0.22 -0.05 0.04 -0.58 0.30 -1.77 120.64 115.16 1tum n GLU 53 Ca -0.01 0.24 -0.02 0.00 -0.42 0.00 0.00 57.16 56.95 1tum n GLU 53 Cb 0.56 -1.78 -0.02 0.00 -0.57 0.00 0.00 31.44 29.63 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 0.01 -4.62 -0.00 0.23 -3.16 115.31 107.76 1tum h LEU 54 Ca 0.00 -0.15 -0.00 0.00 -0.00 0.00 0.00 57.88 57.73 1tum h LEU 54 Cb 0.63 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.29 1tum h LEU 54 CO 0.00 0.58 -0.01 0.06 -0.00 0.00 0.00 178.44 179.07 1tum h GLN 55 N -1.00 -0.02 -0.01 1.13 3.07 -1.44 -1.84 115.11 115.01 1tum h GLN 55 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.74 1tum h GLN 55 Cb 0.16 0.00 -0.00 0.00 0.08 0.00 0.00 27.48 27.72 1tum h GLN 55 CO -0.00 0.15 0.34 1.05 0.09 0.00 0.00 178.83 180.45 1tum h GLU 56 N -0.17 0.00 0.00 0.06 -0.00 -1.52 -3.24 114.58 109.71 1tum h GLU 56 Ca -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.36 1tum h GLU 56 Cb 0.17 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 28.92 1tum h GLU 56 CO 0.00 0.00 0.00 0.39 -0.00 0.00 0.00 179.01 179.40 1tum n GLU 57 N -2.90 0.00 0.00 1.06 1.02 -0.70 -4.91 120.64 114.21 1tum n GLU 57 Ca -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.12 1tum n GLU 57 Cb 0.39 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.81 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 -5.04 118.33 115.04 1tum n VAL 58 Ca 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 64.34 64.34 1tum n VAL 58 Cb 0.00 -0.03 0.00 0.00 -0.91 0.00 0.00 33.84 32.90 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 2.49 0.00 0.00 2.92 0.00 -1.22 -5.01 105.19 104.36 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 -5.07 119.36 105.78 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 -0.32 7.28 -1.04 -1.26 -4.95 114.28 114.00 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 -2.44 -1.19 0.00 -2.82 -0.04 -1.26 -4.78 135.00 122.47 1tum n PRO 62 Ca 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 1tum n PRO 62 Cb 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.46 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 -1.57 0.00 0.00 0.54 10.64 0.13 -4.34 117.38 122.79 1tum n GLN 63 Ca 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 57.00 55.17 1tum n GLN 63 Cb 0.00 0.00 0.00 0.00 -0.86 0.00 0.00 30.24 29.38 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 -1.06 -3.64 2.61 -0.00 -1.26 -2.11 115.22 109.75 1tum n HIS 64 Ca 0.00 0.00 -0.04 0.00 0.46 0.00 0.00 57.72 58.14 1tum n HIS 64 Cb 0.00 0.15 -0.06 0.00 -0.12 0.00 0.00 29.99 29.96 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 0.00 -0.10 -0.04 1.57 -0.12 -1.26 -4.65 117.98 113.37 1tum s PHE 65 Ca 0.00 0.22 -0.07 0.00 -0.05 0.00 0.00 56.93 57.03 1tum s PHE 65 Cb 0.00 0.48 0.01 0.00 -0.63 0.00 0.00 43.02 42.88 1tum s PHE 65 CO 0.00 -0.07 0.17 -1.12 -0.05 0.00 0.00 175.22 174.15 1tum s SER 66 N -0.45 -0.12 -0.02 1.98 0.01 0.17 -4.91 113.70 110.35 1tum s SER 66 Ca 0.07 0.17 -0.04 0.00 1.31 0.00 0.00 55.95 57.46 1tum s SER 66 Cb -0.03 0.32 -0.02 0.00 0.21 0.00 0.00 66.02 66.49 1tum s SER 66 CO -0.11 -0.17 0.34 0.25 0.41 0.00 0.00 173.24 173.95 1tum h LEU 67 N 5.29 -0.13 0.00 2.44 7.12 -1.80 2.08 115.31 130.31 1tum h LEU 67 Ca -0.27 0.00 0.00 0.00 0.13 0.00 0.00 57.88 57.74 1tum h LEU 67 Cb 1.20 0.03 0.00 0.00 -0.53 0.00 0.00 40.66 41.36 1tum h LEU 67 CO 0.40 0.06 0.00 0.33 -0.13 0.00 0.00 178.44 179.10 1tum n PHE 68 N -3.30 0.00 0.00 1.25 -0.00 -1.26 -3.56 117.46 110.59 1tum n PHE 68 Ca -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.43 1tum n PHE 68 Cb 0.06 0.00 0.00 0.00 -0.00 0.00 0.00 39.48 39.54 1tum n PHE 68 CO 0.00 0.00 0.00 0.39 -0.00 0.00 0.00 176.76 177.15 1tum n GLU 69 N 0.00 -3.66 -3.60 -4.13 1.02 -1.26 -5.11 120.64 103.90 1tum n GLU 69 Ca 0.00 0.00 -0.15 0.00 -0.02 0.00 0.00 57.16 56.99 1tum n GLU 69 Cb 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 31.44 31.35 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 0.89 0.11 3.49 -2.85 -1.26 -2.30 119.74 115.83 1tum s LYS 70 Ca 0.00 0.78 0.01 0.00 -1.00 0.00 0.00 55.97 55.76 1tum s LYS 70 Cb 0.00 0.43 0.02 0.00 -2.06 0.00 0.00 37.83 36.22 1tum s LYS 70 CO 0.00 -0.16 0.16 1.47 0.10 0.00 0.00 175.35 176.91 1tum n LEU 71 N 2.18 0.00 -3.17 2.77 -0.00 -1.26 -4.96 117.00 112.55 1tum n LEU 71 Ca -0.15 -0.41 0.03 0.00 -0.00 0.00 0.00 56.01 55.47 1tum n LEU 71 Cb 0.56 -0.09 -0.00 0.00 -0.00 0.00 0.00 43.42 43.88 1tum n LEU 71 CO 0.09 -0.56 0.10 -0.70 -0.00 0.00 0.00 177.39 176.32 1tum s GLU 72 N -2.63 0.67 -0.15 1.47 2.12 -1.26 -3.58 118.70 115.34 1tum s GLU 72 Ca 0.11 0.18 -0.29 0.00 0.36 0.00 0.00 54.97 55.33 1tum s GLU 72 Cb -0.01 0.18 -0.01 0.00 0.26 0.00 0.00 34.13 34.56 1tum s GLU 72 CO 0.07 -1.10 1.04 -0.47 -0.54 0.00 0.00 175.26 174.27 1tum s TYR 73 N 2.39 3.40 -0.00 5.30 5.04 -1.22 -4.91 117.35 127.34 1tum s TYR 73 Ca 0.13 1.50 -0.08 0.00 -2.44 0.00 0.00 57.07 56.17 1tum s TYR 73 Cb -0.07 -3.25 -0.05 0.00 0.35 0.00 0.00 41.96 38.94 1tum s TYR 73 CO -0.17 -0.46 0.28 -2.00 -1.34 0.00 0.00 175.55 171.86 1tum s GLU 74 N 2.53 3.63 0.41 4.97 2.12 -1.26 -2.29 118.70 128.81 1tum s GLU 74 Ca 0.47 0.02 0.07 0.00 0.36 0.00 0.00 54.97 55.90 1tum s GLU 74 Cb -0.18 -3.11 -0.08 0.00 0.26 0.00 0.00 34.13 31.03 1tum s GLU 74 CO 0.14 0.67 0.02 -0.06 -0.54 0.00 0.00 175.26 175.48 1tum s PHE 75 N -1.23 2.52 0.50 5.30 0.08 -0.61 -4.95 117.98 119.59 1tum s PHE 75 Ca 0.26 -0.65 0.30 0.00 0.12 0.00 0.00 56.93 56.95 1tum s PHE 75 Cb -0.14 -1.78 1.40 0.00 -0.57 0.00 0.00 43.02 41.94 1tum s PHE 75 CO 0.14 0.43 1.82 -1.35 -0.10 0.00 0.00 175.22 176.16 1tum h PRO 76 N 1.75 0.11 0.00 0.24 0.11 -2.05 -3.13 132.00 129.03 1tum h PRO 76 Ca -0.44 -0.01 -0.17 0.00 0.11 0.00 0.00 66.00 65.50 1tum h PRO 76 Cb 1.24 -0.03 -0.14 0.00 0.11 0.00 0.00 31.00 32.18 1tum h PRO 76 CO 0.79 0.08 -0.27 -0.25 -0.21 0.00 0.00 178.00 178.14 1tum n ASP 77 N -4.33 -1.46 -3.40 -2.05 9.92 -1.26 -4.88 116.55 109.07 1tum n ASP 77 Ca 0.23 -2.20 -0.19 0.00 -0.53 0.00 0.00 54.79 52.10 1tum n ASP 77 Cb 1.06 0.70 -0.10 0.00 -0.64 0.00 0.00 41.12 42.14 1tum n ASP 77 CO 0.00 0.00 0.00 -0.60 0.13 0.00 0.00 177.20 176.73 1tum s ARG 78 N 0.13 0.44 -0.40 -1.24 6.06 -1.19 -3.55 118.95 119.21 1tum s ARG 78 Ca 0.10 -0.53 -0.27 0.00 -2.50 0.00 0.00 55.73 52.53 1tum s ARG 78 Cb 0.43 -0.78 0.02 0.00 0.06 0.00 0.00 34.95 34.68 1tum s ARG 78 CO -0.12 -1.10 1.00 -1.01 -2.50 0.00 0.00 175.30 171.56 1tum s HIS 79 N 1.90 3.01 0.34 5.12 3.76 -1.24 -1.57 115.29 126.60 1tum s HIS 79 Ca 0.13 0.77 0.08 0.00 -0.15 0.00 0.00 55.06 55.88 1tum s HIS 79 Cb -0.15 -3.89 -0.04 0.00 1.11 0.00 0.00 32.58 29.61 1tum s HIS 79 CO -0.20 -0.96 0.16 0.42 -0.85 0.00 0.00 174.74 173.31 1tum s ILE 80 N 3.77 3.09 -0.04 0.60 1.09 -0.97 -0.32 121.20 128.42 1tum s ILE 80 Ca 0.41 -1.65 -0.21 0.00 -1.10 0.00 0.00 60.65 58.11 1tum s ILE 80 Cb -0.11 -3.01 0.04 0.00 -1.06 0.00 0.00 42.46 38.33 1tum s ILE 80 CO 0.22 -0.18 0.45 -0.89 -0.10 0.00 0.00 174.94 174.44 1tum s THR 81 N -2.41 0.03 -0.45 2.92 2.01 0.25 -3.43 115.64 114.57 1tum s THR 81 Ca 0.38 -0.28 0.05 0.00 0.31 0.00 0.00 61.69 62.15 1tum s THR 81 Cb -0.03 -0.76 0.19 0.00 0.01 0.00 0.00 72.50 71.92 1tum s THR 81 CO 0.23 -0.15 0.41 -0.11 -0.69 0.00 0.00 174.62 174.31 1tum n LEU 82 N 1.24 0.20 -4.59 4.42 7.94 -1.23 0.05 117.00 125.03 1tum n LEU 82 Ca -0.20 -4.58 -0.57 0.00 -1.11 0.00 0.00 56.01 49.55 1tum n LEU 82 Cb 0.56 0.38 -0.08 0.00 0.53 0.00 0.00 43.42 44.81 1tum n LEU 82 CO 0.22 1.90 1.48 0.79 -1.11 0.00 0.00 177.39 180.67 1tum n TRP 83 N 2.36 1.80 -2.58 1.96 7.02 0.61 -4.22 117.44 124.39 1tum n TRP 83 Ca 0.27 0.57 -0.43 0.00 -1.02 0.00 0.00 57.50 56.89 1tum n TRP 83 Cb 0.47 -2.43 0.01 0.00 -2.42 0.00 0.00 31.31 26.94 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 6.56 3.00 -2.32 -5.99 3.01 -0.97 -1.61 117.46 119.15 1tum n PHE 84 Ca 0.34 -2.82 -0.35 0.00 1.01 0.00 0.00 57.45 55.64 1tum n PHE 84 Cb 0.11 -1.79 -0.04 0.00 -0.01 0.00 0.00 39.48 37.75 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 -0.36 2.15 0.02 1.38 0.52 -1.25 -4.27 118.94 117.12 1tum s TRP 85 Ca 0.37 -0.05 -0.30 0.00 0.02 0.00 0.00 56.10 56.14 1tum s TRP 85 Cb 0.07 -4.39 -0.05 0.00 -1.15 0.00 0.00 33.47 27.95 1tum s TRP 85 CO 0.03 -1.91 1.28 -0.51 0.02 0.00 0.00 176.95 175.85 1tum s LEU 86 N 7.39 4.33 0.45 2.99 2.01 0.70 -3.55 118.68 133.00 1tum s LEU 86 Ca 0.56 2.02 0.06 0.00 0.01 0.00 0.00 54.13 56.78 1tum s LEU 86 Cb -0.04 -3.57 -0.04 0.00 0.01 0.00 0.00 46.19 42.55 1tum s LEU 86 CO -0.01 -0.59 0.14 0.68 1.01 0.00 0.00 176.35 177.58 1tum s VAL 87 N 1.77 1.94 -0.09 -1.59 -7.23 -0.63 0.42 120.40 114.99 1tum s VAL 87 Ca 0.60 -1.79 0.06 0.00 -1.81 0.00 0.00 61.98 59.05 1tum s VAL 87 Cb -0.29 -2.72 0.15 0.00 0.56 0.00 0.00 36.38 34.08 1tum s VAL 87 CO 0.26 0.00 1.15 -0.62 -0.31 0.00 0.00 175.10 175.58 1tum n GLU 88 N -1.26 0.38 -2.72 4.82 1.02 -0.90 -3.12 120.64 118.86 1tum n GLU 88 Ca -0.05 -1.23 -0.08 0.00 -0.02 0.00 0.00 57.16 55.78 1tum n GLU 88 Cb 0.65 0.37 0.10 0.00 -0.02 0.00 0.00 31.44 32.54 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 -0.34 1.08 -1.89 3.49 -4.01 -1.14 -4.80 116.66 109.05 1tum n ARG 89 Ca -0.21 -1.87 -0.31 0.00 -1.04 0.00 0.00 57.85 54.41 1tum n ARG 89 Cb 0.79 -0.62 0.01 0.00 -3.04 0.00 0.00 32.46 29.60 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 0.24 3.50 0.06 2.89 -2.14 -1.26 0.21 118.94 122.43 1tum s TRP 90 Ca 0.22 1.34 -0.21 0.00 2.66 0.00 0.00 56.10 60.12 1tum s TRP 90 Cb 0.33 -2.77 -0.06 0.00 -3.10 0.00 0.00 33.47 27.87 1tum s TRP 90 CO -0.07 -0.76 0.61 -1.83 -2.66 0.00 0.00 176.95 172.24 1tum s GLU 91 N -4.97 4.29 0.00 3.25 -1.05 -1.26 -4.76 118.70 114.19 1tum s GLU 91 Ca 0.56 0.79 0.00 0.00 -0.15 0.00 0.00 54.97 56.18 1tum s GLU 91 Cb -0.12 -3.28 0.00 0.00 -0.44 0.00 0.00 34.13 30.30 1tum s GLU 91 CO 0.51 0.53 0.00 0.41 0.95 0.00 0.00 175.26 177.66 1tum n GLY 92 N 1.96 0.00 3.87 -3.83 0.00 -1.26 -4.19 105.19 101.73 1tum n GLY 92 Ca -0.08 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.59 1tum n GLY 92 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1tum s GLU 93 N 0.00 3.75 0.00 1.61 0.41 -1.26 -5.09 118.70 118.11 1tum s GLU 93 Ca 0.00 0.16 0.00 0.00 -0.41 0.00 0.00 54.97 54.72 1tum s GLU 93 Cb 0.00 -3.02 0.00 0.00 -1.78 0.00 0.00 34.13 29.33 1tum s GLU 93 CO 0.00 0.58 0.00 -0.35 -0.49 0.00 0.00 175.26 175.00 1tum n PRO 94 N 0.98 0.83 -3.21 0.39 -0.04 -1.26 -4.78 135.00 127.91 1tum n PRO 94 Ca -0.09 0.00 0.04 0.00 -0.04 0.00 0.00 63.50 63.41 1tum n PRO 94 Cb 0.52 0.00 -0.03 0.00 -0.04 0.00 0.00 33.50 33.95 1tum n PRO 94 CO 0.00 0.00 0.00 1.67 -0.04 0.00 0.00 175.50 177.13 1tum s TRP 95 N -0.16 -0.27 0.00 0.54 1.48 -1.26 -4.60 118.94 114.66 1tum s TRP 95 Ca 0.00 0.40 0.00 0.00 -1.06 0.00 0.00 56.10 55.44 1tum s TRP 95 Cb 0.00 0.14 0.00 0.00 -1.16 0.00 0.00 33.47 32.45 1tum s TRP 95 CO 0.00 -0.14 0.00 0.41 -4.06 0.00 0.00 176.95 173.16 1tum n GLY 96 N 4.94 0.76 3.41 3.67 0.00 -1.26 -4.91 105.19 111.81 1tum n GLY 96 Ca -0.08 -0.05 -0.41 0.00 0.00 0.00 0.00 46.02 45.49 1tum n GLY 96 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1tum n LYS 97 N 0.00 0.00 -2.58 1.61 -0.00 -1.26 -3.96 118.16 111.97 1tum n LYS 97 Ca 0.00 0.00 -0.42 0.00 -0.00 0.00 0.00 58.31 57.89 1tum n LYS 97 Cb 0.00 -1.47 -0.02 0.00 -0.00 0.00 0.00 35.03 33.54 1tum n LYS 97 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.40 175.40 1tum s GLU 98 N 8.66 3.48 -1.00 -1.58 2.56 -1.26 -3.67 118.70 125.89 1tum s GLU 98 Ca 1.32 0.19 -0.01 0.00 0.00 0.00 0.00 54.97 56.47 1tum s GLU 98 Cb -1.24 -4.03 0.01 0.00 2.00 0.00 0.00 34.13 30.86 1tum s GLU 98 CO 0.49 -1.73 0.07 0.41 -0.56 0.00 0.00 175.26 173.94 1tum n GLY 99 N 5.10 -0.50 3.26 -1.50 0.00 -1.26 -4.57 105.19 105.72 1tum n GLY 99 Ca 0.08 0.01 -0.14 0.00 0.00 0.00 0.00 46.02 45.97 1tum n GLY 99 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1tum s GLN 100 N -5.16 1.18 0.12 1.61 -2.07 -1.24 -5.06 119.66 109.05 1tum s GLN 100 Ca 0.05 -1.58 -0.17 0.00 -1.82 0.00 0.00 55.36 51.84 1tum s GLN 100 Cb -0.03 -0.32 -0.03 0.00 -1.09 0.00 0.00 33.01 31.55 1tum s GLN 100 CO 0.07 -0.15 1.66 -1.35 -1.32 0.00 0.00 175.29 174.20 1tum h PRO 101 N 2.62 0.53 -4.55 9.60 0.11 -1.90 -3.44 132.00 134.97 1tum h PRO 101 Ca -0.37 -0.10 0.00 0.00 0.11 0.00 0.00 66.00 65.64 1tum h PRO 101 Cb 1.21 -0.08 0.00 0.00 0.11 0.00 0.00 31.00 32.24 1tum h PRO 101 CO 0.63 0.53 -0.97 0.41 -0.21 0.00 0.00 178.00 178.38 1tum n GLY 102 N -0.72 -5.65 3.32 -0.55 0.00 -1.26 -4.91 105.19 95.41 1tum n GLY 102 Ca -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.63 0.46 0.15 1.61 -1.05 0.02 -4.80 118.70 114.45 1tum s GLU 103 Ca 0.00 0.74 -0.33 0.00 -0.15 0.00 0.00 54.97 55.22 1tum s GLU 103 Cb 0.00 0.10 -0.16 0.00 -0.44 0.00 0.00 34.13 33.62 1tum s GLU 103 CO 0.00 -0.12 1.07 0.91 0.95 0.00 0.00 175.26 178.07 1tum n TRP 104 N 3.68 0.98 -3.97 4.83 8.01 -1.23 -2.13 117.44 127.62 1tum n TRP 104 Ca -0.19 0.77 -0.30 0.00 -1.31 0.00 0.00 57.50 56.48 1tum n TRP 104 Cb 0.56 -2.21 -0.16 0.00 -2.01 0.00 0.00 31.31 27.49 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 -0.40 1.89 0.00 -0.99 1.75 0.19 -4.86 119.30 116.88 1tum s MET 105 Ca 0.75 -0.66 -0.02 0.00 -1.25 0.00 0.00 55.69 54.50 1tum s MET 105 Cb -0.92 -2.19 -0.10 0.00 2.84 0.00 0.00 34.83 34.46 1tum s MET 105 CO 0.53 -0.38 2.54 -1.13 -0.65 0.00 0.00 175.02 175.94 1tum n SER 106 N 4.77 5.18 -4.71 1.11 3.41 -1.26 -3.26 113.62 118.85 1tum n SER 106 Ca -0.14 -2.41 -0.30 0.00 -0.26 0.00 0.00 58.87 55.76 1tum n SER 106 Cb 0.48 -1.21 0.13 0.00 -0.26 0.00 0.00 64.21 63.35 1tum n SER 106 CO 0.00 0.00 0.00 -0.22 -0.16 0.00 0.00 175.04 174.66 1tum s LEU 107 N 0.00 2.65 -0.23 1.04 0.20 -1.26 -4.99 118.68 116.09 1tum s LEU 107 Ca 0.24 1.80 0.01 0.00 0.69 0.00 0.00 54.13 56.88 1tum s LEU 107 Cb 0.12 -4.30 0.04 0.00 -0.43 0.00 0.00 46.19 41.61 1tum s LEU 107 CO 0.00 -2.59 -0.13 -0.69 -0.29 0.00 0.00 176.35 172.66 1tum s VAL 108 N -2.82 2.31 -0.27 1.68 1.01 -1.26 -4.50 120.40 116.55 1tum s VAL 108 Ca 0.64 -1.25 -0.20 0.00 0.00 0.00 0.00 61.98 61.17 1tum s VAL 108 Cb -0.19 -2.18 0.03 0.00 0.00 0.00 0.00 36.38 34.03 1tum s VAL 108 CO 0.57 0.22 0.37 0.61 0.00 0.00 0.00 175.10 176.87 1tum n GLY 109 N 4.56 -0.33 2.38 4.51 0.00 -1.26 -4.72 105.19 110.33 1tum n GLY 109 Ca -0.17 0.69 -0.29 0.00 0.00 0.00 0.00 46.02 46.26 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 0.42 -4.23 0.00 0.99 4.32 -1.07 -4.72 117.00 112.71 1tum n LEU 110 Ca -0.03 0.24 0.00 0.00 -0.02 0.00 0.00 56.01 56.19 1tum n LEU 110 Cb 0.55 -0.61 0.00 0.00 -1.62 0.00 0.00 43.42 41.74 1tum n LEU 110 CO 0.34 -4.46 0.01 -3.20 -1.22 0.00 0.00 177.39 168.86 1tum n ASN 111 N 2.52 0.04 0.00 -1.43 2.85 -1.25 -3.19 115.26 114.80 1tum n ASN 111 Ca 0.00 -0.52 0.00 0.00 -0.11 0.00 0.00 54.58 53.96 1tum n ASN 111 Cb 0.42 0.04 0.00 0.00 1.24 0.00 0.00 39.78 41.48 1tum n ASN 111 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1tum n ALA 112 N -0.04 0.00 -0.04 5.20 0.00 -1.26 -4.71 120.51 119.66 1tum n ALA 112 Ca 0.00 0.00 0.24 0.00 0.00 0.00 0.00 53.44 53.68 1tum n ALA 112 Cb 0.11 0.00 0.69 0.00 0.00 0.00 0.00 19.45 20.26 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 3.58 -1.95 0.35 116.42 118.40 1tum h ASP 113 Ca 0.00 0.00 -0.00 0.00 0.42 0.00 0.00 57.03 57.45 1tum h ASP 113 Cb 0.00 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 41.05 1tum h ASP 113 CO 0.00 0.00 -1.79 0.47 -2.88 0.00 0.00 179.24 175.04 1tum n ASP 114 N -3.74 1.06 -4.91 2.28 8.00 -1.26 -4.62 116.55 113.36 1tum n ASP 114 Ca 0.13 0.00 -0.32 0.00 0.71 0.00 0.00 54.79 55.31 1tum n ASP 114 Cb 0.88 1.79 -0.04 0.00 -0.02 0.00 0.00 41.12 43.73 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 -3.20 3.53 0.23 1.24 0.40 0.12 -2.74 117.98 117.56 1tum s PHE 115 Ca -0.06 0.38 -0.31 0.00 -0.60 0.00 0.00 56.93 56.33 1tum s PHE 115 Cb 0.11 -1.85 -0.11 0.00 0.51 0.00 0.00 43.02 41.68 1tum s PHE 115 CO 0.72 0.58 1.61 -2.14 0.70 0.00 0.00 175.22 176.68 1tum s PRO 116 N -2.30 4.17 0.57 0.24 0.02 -1.24 -4.75 135.00 131.70 1tum s PRO 116 Ca 0.33 2.50 0.36 0.00 0.02 0.00 0.00 61.00 64.21 1tum s PRO 116 Cb -0.13 -3.08 1.97 0.00 0.02 0.00 0.00 34.50 33.28 1tum s PRO 116 CO 0.24 -0.63 2.11 -1.35 -0.33 0.00 0.00 177.00 177.03 1tum h PRO 117 N 5.96 0.00 -0.59 5.54 0.11 -1.94 -2.81 132.00 138.26 1tum h PRO 117 Ca -0.45 0.00 0.11 0.00 0.11 0.00 0.00 66.00 65.78 1tum h PRO 117 Cb 1.21 0.00 -0.12 0.00 0.11 0.00 0.00 31.00 32.20 1tum h PRO 117 CO 0.87 0.00 -0.26 0.00 -0.21 0.00 0.00 178.00 178.40 1tum h ALA 118 N 1.89 0.13 -0.33 -0.75 0.00 -2.00 0.55 119.26 118.76 1tum h ALA 118 Ca 0.00 0.19 -0.33 0.00 0.00 0.00 0.00 54.91 54.78 1tum h ALA 118 Cb 0.10 0.66 -0.12 0.00 0.00 0.00 0.00 17.79 18.43 1tum h ALA 118 CO 0.00 -0.58 0.16 0.09 0.00 0.00 0.00 179.25 178.92 1tum n ASN 119 N -5.44 6.04 -0.22 0.00 4.13 -1.06 -4.60 115.26 114.11 1tum n ASN 119 Ca 0.05 -2.90 -0.03 0.00 1.68 0.00 0.00 54.58 53.38 1tum n ASN 119 Cb 0.35 -1.23 0.08 0.00 -1.54 0.00 0.00 39.78 37.43 1tum n ASN 119 CO 0.00 0.00 0.00 -0.33 0.28 0.00 0.00 177.26 177.21 1tum h GLU 120 N 2.44 0.67 -0.82 3.52 5.08 -0.08 -0.14 114.58 125.24 1tum h GLU 120 Ca 0.28 -0.04 0.12 0.00 -1.00 0.00 0.00 59.36 58.72 1tum h GLU 120 Cb 1.00 -0.15 -0.09 0.00 0.50 0.00 0.00 28.75 30.01 1tum h GLU 120 CO 0.59 0.44 0.44 -1.35 -1.00 0.00 0.00 179.01 178.13 1tum h PRO 121 N 0.69 0.65 0.01 2.33 0.11 -1.84 0.54 132.00 134.49 1tum h PRO 121 Ca 0.27 -0.04 -0.36 0.00 0.11 0.00 0.00 66.00 65.98 1tum h PRO 121 Cb 0.11 -0.15 -0.06 0.00 0.11 0.00 0.00 31.00 31.01 1tum h PRO 121 CO -0.14 0.43 -2.22 0.28 -0.21 0.00 0.00 178.00 176.13 1tum n VAL 122 N -4.83 1.49 0.27 3.15 0.31 -1.15 -3.96 118.33 113.61 1tum n VAL 122 Ca 0.15 -0.77 0.12 0.00 -0.01 0.00 0.00 64.34 63.84 1tum n VAL 122 Cb 0.37 -0.90 0.76 0.00 -0.91 0.00 0.00 33.84 33.16 1tum n VAL 122 CO 0.00 0.00 0.00 0.40 -1.32 0.00 0.00 176.83 175.91 1tum h ILE 123 N 0.01 0.65 -0.50 2.52 1.08 -0.93 0.60 117.51 120.94 1tum h ILE 123 Ca -0.49 -0.35 0.07 0.00 -0.39 0.00 0.00 64.86 63.70 1tum h ILE 123 Cb 2.11 1.22 -0.03 0.00 -3.07 0.00 0.00 36.82 37.05 1tum h ILE 123 CO 0.02 0.08 0.33 0.00 -0.69 0.00 0.00 178.15 177.90 1tum h ALA 124 N 1.91 1.95 0.24 1.87 0.00 -1.01 -0.85 119.26 123.38 1tum h ALA 124 Ca -0.00 -0.02 -0.32 0.00 0.00 0.00 0.00 54.91 54.57 1tum h ALA 124 Cb 0.21 -0.10 0.04 0.00 0.00 0.00 0.00 17.79 17.94 1tum h ALA 124 CO 0.01 -0.04 -1.42 0.87 0.00 0.00 0.00 179.25 178.68 1tum h LYS 125 N 0.40 0.52 0.00 0.00 1.79 -1.07 -3.16 116.57 115.05 1tum h LYS 125 Ca 0.22 -0.88 0.00 0.00 -2.18 0.00 0.00 60.65 57.81 1tum h LYS 125 Cb 0.35 0.33 0.00 0.00 -1.58 0.00 0.00 32.23 31.33 1tum h LYS 125 CO -0.06 1.42 0.00 -0.07 -1.08 0.00 0.00 179.45 179.67 1tum h LEU 126 N 0.09 0.00 -1.36 2.94 -0.00 -1.05 0.36 115.31 116.28 1tum h LEU 126 Ca -0.25 0.00 -0.02 0.00 -0.00 0.00 0.00 57.88 57.61 1tum h LEU 126 Cb 2.11 0.00 -0.02 0.00 -0.00 0.00 0.00 40.66 42.75 1tum h LEU 126 CO 0.26 0.00 0.21 0.11 -0.00 0.00 0.00 178.44 179.02 1tum h LYS 127 N 0.00 0.64 0.00 1.13 1.57 -1.14 0.17 116.57 118.95 1tum h LYS 127 Ca 0.00 -0.08 0.00 0.00 -1.87 0.00 0.00 60.65 58.70 1tum h LYS 127 Cb 0.28 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.47 1tum h LYS 127 CO 0.00 0.51 -0.19 0.00 -0.57 0.00 0.00 179.45 179.20 1tum h ARG 128 N 0.64 0.00 0.00 3.15 3.08 -1.05 -3.41 114.38 116.79 1tum h ARG 128 Ca 0.16 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.21 1tum h ARG 128 Cb 0.09 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.14 1tum h ARG 128 CO -0.02 0.00 0.00 -0.11 -1.07 0.00 0.00 179.97 178.77