#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 -0.84 -3.45 2.12 -0.00 -1.26 -4.92 118.16 109.80 1tum n LYS 2 Ca 0.00 -0.22 -0.13 0.00 -0.00 0.00 0.00 58.31 57.96 1tum n LYS 2 Cb 0.00 -1.77 -0.03 0.00 -0.00 0.00 0.00 35.03 33.23 1tum n LYS 2 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.40 177.61 1tum s LYS 3 N -3.51 1.19 -0.17 -1.58 2.20 -1.26 -3.80 119.74 112.80 1tum s LYS 3 Ca 0.56 -0.27 -0.25 0.00 -0.36 0.00 0.00 55.97 55.65 1tum s LYS 3 Cb -0.17 0.55 0.06 0.00 -1.51 0.00 0.00 37.83 36.76 1tum s LYS 3 CO 0.67 -0.48 0.65 -0.48 -0.36 0.00 0.00 175.35 175.34 1tum s LEU 4 N -2.31 -0.49 0.37 5.43 -0.00 -0.64 -5.01 118.68 116.02 1tum s LEU 4 Ca -0.02 1.06 0.08 0.00 -0.00 0.00 0.00 54.13 55.25 1tum s LEU 4 Cb -0.01 2.30 -0.05 0.00 -0.00 0.00 0.00 46.19 48.43 1tum s LEU 4 CO -0.07 -0.37 0.12 -1.10 -0.00 0.00 0.00 176.35 174.94 1tum s GLN 5 N -0.25 2.24 -0.22 1.48 1.11 -1.26 -0.72 119.66 122.05 1tum s GLN 5 Ca -0.04 -1.70 0.00 0.00 0.01 0.00 0.00 55.36 53.62 1tum s GLN 5 Cb -0.03 -2.04 0.06 0.00 -1.01 0.00 0.00 33.01 29.98 1tum s GLN 5 CO 0.04 0.04 -0.04 0.42 0.01 0.00 0.00 175.29 175.75 1tum s ILE 6 N -2.51 1.35 -1.45 1.08 1.01 -0.90 -2.74 121.20 117.04 1tum s ILE 6 Ca 0.38 -1.04 -0.13 0.00 0.00 0.00 0.00 60.65 59.86 1tum s ILE 6 Cb 0.00 -1.62 0.05 0.00 0.01 0.00 0.00 42.46 40.90 1tum s ILE 6 CO 0.22 -0.07 2.26 0.00 0.00 0.00 0.00 174.94 177.35 1tum n ALA 7 N 4.75 5.80 -1.00 9.38 0.00 -1.26 -0.41 120.51 137.76 1tum n ALA 7 Ca -0.12 -3.92 0.00 0.00 0.00 0.00 0.00 53.44 49.41 1tum n ALA 7 Cb 0.45 -3.41 0.00 0.00 0.00 0.00 0.00 19.45 16.49 1tum n ALA 7 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.50 179.05 1tum n VAL 8 N 4.53 0.00 -1.79 0.00 3.14 -0.97 -4.19 118.33 119.05 1tum n VAL 8 Ca 0.53 0.02 -0.01 0.00 -2.96 0.00 0.00 64.34 61.92 1tum n VAL 8 Cb 0.36 -0.05 0.00 0.00 -1.06 0.00 0.00 33.84 33.10 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 2.58 -1.36 3.35 7.55 0.00 -0.95 -4.50 105.19 111.86 1tum n GLY 9 Ca 0.00 0.13 -0.35 0.00 0.00 0.00 0.00 46.02 45.80 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 -0.32 0.64 -3.81 -0.61 5.41 -1.24 -4.44 119.36 114.99 1tum n ILE 10 Ca 0.02 -0.34 -0.29 0.00 1.00 0.00 0.00 62.75 63.15 1tum n ILE 10 Cb 0.08 -0.52 -0.13 0.00 -0.71 0.00 0.00 39.64 38.36 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 -2.13 2.17 0.81 1.39 -4.36 -1.26 -1.43 121.20 116.39 1tum s ILE 11 Ca 0.57 -3.42 -0.12 0.00 -0.26 0.00 0.00 60.65 57.42 1tum s ILE 11 Cb -0.27 -2.47 0.08 0.00 1.25 0.00 0.00 42.46 41.05 1tum s ILE 11 CO 0.67 -0.95 1.13 -0.13 0.24 0.00 0.00 174.94 175.90 1tum s ARG 12 N -0.53 1.94 0.00 0.37 0.52 -1.10 -2.21 118.95 117.94 1tum s ARG 12 Ca 0.22 0.35 0.00 0.00 -0.52 0.00 0.00 55.73 55.77 1tum s ARG 12 Cb -0.14 -1.93 0.00 0.00 0.52 0.00 0.00 34.95 33.40 1tum s ARG 12 CO -0.08 -1.66 0.00 0.27 0.02 0.00 0.00 175.30 173.85 1tum n ASN 13 N -3.40 0.00 -0.06 0.23 6.94 0.10 -3.98 115.26 115.09 1tum n ASN 13 Ca 0.07 0.00 -0.14 0.00 -0.02 0.00 0.00 54.58 54.49 1tum n ASN 13 Cb 0.59 0.00 -0.14 0.00 -2.36 0.00 0.00 39.78 37.87 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 -0.28 0.68 0.00 -3.83 2.13 -1.26 -4.81 120.64 113.27 1tum n GLU 14 Ca 0.00 0.17 0.00 0.00 0.66 0.00 0.00 57.16 57.99 1tum n GLU 14 Cb 0.00 -1.64 0.00 0.00 0.27 0.00 0.00 31.44 30.07 1tum n GLU 14 CO 0.00 0.00 0.00 -1.71 -0.41 0.00 0.00 177.13 175.01 1tum n ASN 15 N -3.10 0.00 -2.02 4.31 5.15 -1.26 -4.87 115.26 113.47 1tum n ASN 15 Ca -0.31 0.00 -0.04 0.00 -0.60 0.00 0.00 54.58 53.63 1tum n ASN 15 Cb 1.07 0.26 0.05 0.00 -0.53 0.00 0.00 39.78 40.63 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 -2.01 -1.27 -4.45 1.20 5.15 -1.26 -4.80 115.26 107.82 1tum n ASN 16 Ca 0.00 -2.11 -0.43 0.00 -0.60 0.00 0.00 54.58 51.44 1tum n ASN 16 Cb 0.00 0.53 -0.04 0.00 -0.53 0.00 0.00 39.78 39.74 1tum n ASN 16 CO 0.00 0.00 0.00 -1.61 1.40 0.00 0.00 177.26 177.05 1tum s GLU 17 N 0.08 3.16 0.20 1.20 8.01 -1.25 -4.03 118.70 126.07 1tum s GLU 17 Ca 0.05 -0.93 -0.08 0.00 0.01 0.00 0.00 54.97 54.03 1tum s GLU 17 Cb 0.27 -4.31 -0.07 0.00 -4.31 0.00 0.00 34.13 25.72 1tum s GLU 17 CO -0.08 -1.82 0.49 0.96 0.01 0.00 0.00 175.26 174.83 1tum s ILE 18 N 3.94 5.01 -0.08 -1.63 -0.00 -1.20 0.01 121.20 127.25 1tum s ILE 18 Ca 0.23 0.32 -0.02 0.00 -0.00 0.00 0.00 60.65 61.19 1tum s ILE 18 Cb -0.16 -3.62 -0.04 0.00 -0.00 0.00 0.00 42.46 38.64 1tum s ILE 18 CO 0.08 -0.04 2.54 0.33 -0.00 0.00 0.00 174.94 177.85 1tum n PHE 19 N -0.08 0.35 -2.43 1.37 7.35 -0.94 0.72 117.46 123.80 1tum n PHE 19 Ca -0.00 -1.36 -0.32 0.00 -0.76 0.00 0.00 57.45 55.01 1tum n PHE 19 Cb 0.52 -0.96 -0.03 0.00 0.35 0.00 0.00 39.48 39.36 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 -0.21 4.59 -0.75 -2.13 1.10 -0.88 -1.71 121.20 121.21 1tum s ILE 20 Ca 0.29 1.09 -0.26 0.00 -0.51 0.00 0.00 60.65 61.26 1tum s ILE 20 Cb 0.16 -3.73 -0.07 0.00 0.15 0.00 0.00 42.46 38.97 1tum s ILE 20 CO -0.02 -0.70 2.10 0.28 -2.11 0.00 0.00 174.94 174.50 1tum s THR 21 N -2.63 3.26 0.05 4.00 -1.32 -1.26 -0.81 115.64 116.93 1tum s THR 21 Ca 0.57 -0.10 0.00 0.00 -1.21 0.00 0.00 61.69 60.96 1tum s THR 21 Cb -0.10 -3.62 -0.04 0.00 -1.51 0.00 0.00 72.50 67.23 1tum s THR 21 CO 0.33 -0.59 0.15 -0.60 -2.21 0.00 0.00 174.62 171.71 1tum s ARG 22 N 7.65 3.24 -0.72 7.08 6.06 -1.24 -4.01 118.95 137.01 1tum s ARG 22 Ca 0.79 -0.50 -0.10 0.00 -2.50 0.00 0.00 55.73 53.41 1tum s ARG 22 Cb -0.11 -2.94 -0.22 0.00 0.06 0.00 0.00 34.95 31.74 1tum s ARG 22 CO 0.10 0.61 1.63 2.89 -2.50 0.00 0.00 175.30 178.03 1tum n ARG 23 N 0.52 0.00 -0.18 5.12 1.85 -1.25 -4.70 116.66 118.03 1tum n ARG 23 Ca -0.08 0.00 -0.06 0.00 -1.00 0.00 0.00 57.85 56.71 1tum n ARG 23 Cb 0.52 -0.80 -0.00 0.00 -1.05 0.00 0.00 32.46 31.12 1tum n ARG 23 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1tum h ALA 24 N 8.05 -0.10 -3.00 2.89 0.00 -1.94 -3.41 119.26 121.74 1tum h ALA 24 Ca 0.01 0.14 0.00 0.00 0.00 0.00 0.00 54.91 55.06 1tum h ALA 24 Cb 0.84 0.77 0.00 0.00 0.00 0.00 0.00 17.79 19.40 1tum h ALA 24 CO 1.13 -0.70 0.00 0.00 0.00 0.00 0.00 179.25 179.68 1tum n ALA 25 N -3.10 0.00 -0.04 0.00 0.00 -1.26 -4.97 120.51 111.13 1tum n ALA 25 Ca 0.03 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.35 1tum n ALA 25 Cb 0.35 0.00 -0.11 0.00 0.00 0.00 0.00 19.45 19.69 1tum n ALA 25 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.50 177.72 1tum h ASP 26 N 0.00 -0.02 -0.75 0.00 3.58 -2.01 -3.49 116.42 113.73 1tum h ASP 26 Ca 0.00 -0.75 0.00 0.00 0.42 0.00 0.00 57.03 56.70 1tum h ASP 26 Cb 0.00 0.01 0.00 0.00 1.72 0.00 0.00 39.33 41.06 1tum h ASP 26 CO 0.00 0.79 0.00 0.00 -2.88 0.00 0.00 179.24 177.15 1tum n ALA 27 N -2.57 0.00 0.00 -0.78 0.00 -1.26 -4.92 120.51 110.98 1tum n ALA 27 Ca -0.09 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.35 1tum n ALA 27 Cb 0.37 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.82 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 -1.50 0.00 -0.23 0.00 8.25 -1.26 -4.94 115.22 115.55 1tum n HIS 28 Ca 0.00 0.00 0.04 0.00 -0.26 0.00 0.00 57.72 57.50 1tum n HIS 28 Cb 0.00 0.00 0.15 0.00 1.12 0.00 0.00 29.99 31.26 1tum n HIS 28 CO 0.00 0.00 0.00 0.52 0.64 0.00 0.00 176.34 177.50 1tum h MET 29 N 0.00 0.23 0.00 -0.41 2.86 -2.03 -3.44 114.93 112.14 1tum h MET 29 Ca 0.00 -0.01 0.00 0.00 -2.06 0.00 0.00 59.70 57.63 1tum h MET 29 Cb 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 31.60 31.61 1tum h MET 29 CO 0.00 0.15 0.00 0.00 1.06 0.00 0.00 176.91 178.12 1tum n ALA 30 N -2.69 0.00 -0.31 6.32 0.00 -1.26 -4.81 120.51 117.76 1tum n ALA 30 Ca 0.12 0.00 0.10 0.00 0.00 0.00 0.00 53.44 53.67 1tum n ALA 30 Cb 0.42 -0.49 0.32 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 -0.22 4.02 -2.68 0.00 3.02 -1.25 -4.16 115.26 113.98 1tum n ASN 31 Ca 0.00 -2.14 -0.26 0.00 -0.03 0.00 0.00 54.58 52.14 1tum n ASN 31 Cb 0.11 -0.50 -0.09 0.00 -0.61 0.00 0.00 39.78 38.69 1tum n ASN 31 CO 0.00 0.00 0.00 1.17 -2.62 0.00 0.00 177.26 175.81 1tum n LYS 32 N 1.39 2.93 -3.86 3.52 0.00 -1.22 -4.09 118.16 116.82 1tum n LYS 32 Ca 0.24 -1.80 -0.29 0.00 0.00 0.00 0.00 58.31 56.46 1tum n LYS 32 Cb 0.68 -2.38 -0.13 0.00 0.00 0.00 0.00 35.03 33.20 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 -0.30 4.18 0.00 3.14 1.43 -0.97 -3.68 118.68 122.47 1tum s LEU 33 Ca 0.66 -3.39 0.00 0.00 -1.03 0.00 0.00 54.13 50.38 1tum s LEU 33 Cb 0.26 -1.49 0.00 0.00 0.03 0.00 0.00 46.19 44.99 1tum s LEU 33 CO -0.05 -0.16 0.00 1.21 0.23 0.00 0.00 176.35 177.58 1tum n GLU 34 N 2.58 2.65 -3.68 1.70 2.13 -1.26 -3.66 120.64 121.11 1tum n GLU 34 Ca 0.14 0.00 -0.09 0.00 0.66 0.00 0.00 57.16 57.87 1tum n GLU 34 Cb 0.35 0.00 -0.10 0.00 0.27 0.00 0.00 31.44 31.96 1tum n GLU 34 CO 0.00 0.00 0.00 -0.06 -0.41 0.00 0.00 177.13 176.66 1tum s PHE 35 N 0.67 -0.70 -0.78 4.31 0.08 -1.26 -4.81 117.98 115.48 1tum s PHE 35 Ca 0.00 1.42 -0.25 0.00 0.12 0.00 0.00 56.93 58.22 1tum s PHE 35 Cb 0.00 0.29 -0.15 0.00 -0.57 0.00 0.00 43.02 42.59 1tum s PHE 35 CO 0.00 -0.41 2.40 -0.35 -0.10 0.00 0.00 175.22 176.76 1tum n PRO 36 N 4.79 0.55 0.00 0.24 -0.04 -1.26 -4.69 135.00 134.58 1tum n PRO 36 Ca -0.16 -0.70 0.00 0.00 -0.04 0.00 0.00 63.50 62.59 1tum n PRO 36 Cb 0.53 -3.43 0.00 0.00 -0.04 0.00 0.00 33.50 30.55 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 6.63 -2.87 0.00 0.55 0.00 -1.26 -3.86 105.19 104.38 1tum n GLY 37 Ca 0.48 -0.70 0.00 0.00 0.00 0.00 0.00 46.02 45.80 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 1.45 2.07 -0.02 0.00 -1.26 -3.74 105.19 103.70 1tum n GLY 38 Ca 0.00 -0.11 -0.02 0.00 0.00 0.00 0.00 46.02 45.89 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 -2.20 -2.73 1.61 3.00 -1.26 -4.66 118.16 111.92 1tum n LYS 39 Ca 0.00 1.92 -0.41 0.00 -0.00 0.00 0.00 58.31 59.82 1tum n LYS 39 Cb 0.00 -3.13 -0.04 0.00 0.00 0.00 0.00 35.03 31.86 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 -0.49 4.67 0.00 3.15 -1.16 -1.11 -4.48 121.20 121.78 1tum s ILE 40 Ca -0.11 2.05 0.00 0.00 -0.51 0.00 0.00 60.65 62.08 1tum s ILE 40 Cb 0.01 -4.31 0.00 0.00 0.61 0.00 0.00 42.46 38.76 1tum s ILE 40 CO 0.41 0.25 0.00 -1.84 -2.81 0.00 0.00 174.94 170.95 1tum n GLU 41 N 3.27 0.00 -1.47 3.50 0.28 -1.26 -4.49 120.64 120.47 1tum n GLU 41 Ca 0.04 0.00 -0.40 0.00 -0.16 0.00 0.00 57.16 56.63 1tum n GLU 41 Cb 0.50 0.00 0.02 0.00 1.43 0.00 0.00 31.44 33.39 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 -0.54 0.62 0.00 3.44 2.81 -1.26 -4.29 117.12 117.90 1tum n MET 42 Ca 0.00 0.23 0.00 0.00 -1.81 0.00 0.00 57.70 56.12 1tum n MET 42 Cb 0.00 -1.62 0.00 0.00 -0.71 0.00 0.00 33.22 30.89 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 1.74 3.58 0.45 3.03 0.00 -1.26 -3.71 105.19 109.01 1tum n GLY 43 Ca 0.11 0.19 -0.01 0.00 0.00 0.00 0.00 46.02 46.31 1tum n GLY 43 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1tum n GLU 44 N 14.00 0.00 -3.96 1.61 -0.58 -1.26 -5.02 120.64 125.43 1tum n GLU 44 Ca 0.00 -0.18 -0.14 0.00 -0.42 0.00 0.00 57.16 56.42 1tum n GLU 44 Cb 0.00 0.15 -0.14 0.00 -0.57 0.00 0.00 31.44 30.88 1tum n GLU 44 CO 0.00 0.00 0.00 0.99 -0.48 0.00 0.00 177.13 177.64 1tum s THR 45 N 0.00 0.13 0.35 2.62 2.01 -1.26 -5.00 115.64 114.50 1tum s THR 45 Ca 0.00 -0.05 0.15 0.00 0.31 0.00 0.00 61.69 62.10 1tum s THR 45 Cb 0.00 -0.13 0.15 0.00 0.01 0.00 0.00 72.50 72.53 1tum s THR 45 CO 0.00 0.05 1.39 -0.65 -0.69 0.00 0.00 174.62 174.72 1tum h PRO 46 N 6.21 0.00 0.00 4.92 0.11 -1.97 0.32 132.00 141.59 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 1.20 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.31 1tum h PRO 46 CO 0.50 0.00 0.00 0.39 -0.21 0.00 0.00 178.00 178.68 1tum n GLU 47 N -2.35 0.00 -0.40 1.05 1.02 -1.26 -1.43 120.64 117.27 1tum n GLU 47 Ca -0.01 0.00 0.34 0.00 -0.02 0.00 0.00 57.16 57.47 1tum n GLU 47 Cb 0.49 -0.40 0.66 0.00 -0.02 0.00 0.00 31.44 32.17 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 0.14 0.50 3.49 4.20 -1.85 0.38 115.11 121.96 1tum h GLN 48 Ca 0.00 -0.01 -0.02 0.00 0.06 0.00 0.00 58.65 58.68 1tum h GLN 48 Cb 0.00 -0.03 0.00 0.00 0.30 0.00 0.00 27.48 27.75 1tum h GLN 48 CO 0.00 0.09 -0.24 0.00 -0.67 0.00 0.00 178.83 178.01 1tum h ALA 49 N 1.48 -0.92 -0.05 3.87 0.00 -1.01 -0.52 119.26 122.11 1tum h ALA 49 Ca 0.69 -0.15 -0.01 0.00 0.00 0.00 0.00 54.91 55.44 1tum h ALA 49 Cb 2.31 0.26 -0.00 0.00 0.00 0.00 0.00 17.79 20.36 1tum h ALA 49 CO -0.21 -0.87 -0.03 -0.24 0.00 0.00 0.00 179.25 177.90 1tum h VAL 50 N -0.85 1.34 -0.71 0.00 3.04 -0.06 0.11 116.25 119.12 1tum h VAL 50 Ca -0.07 -1.08 0.09 0.00 -1.01 0.00 0.00 66.70 64.64 1tum h VAL 50 Cb 0.52 1.97 -0.07 0.00 -2.01 0.00 0.00 31.29 31.70 1tum h VAL 50 CO 0.11 0.29 0.35 1.62 -1.01 0.00 0.00 177.57 178.93 1tum h VAL 51 N -0.31 0.84 -0.03 1.51 3.04 -0.43 0.66 116.25 121.53 1tum h VAL 51 Ca 0.01 -0.20 -0.20 0.00 -1.01 0.00 0.00 66.70 65.30 1tum h VAL 51 Cb 0.48 0.20 -0.00 0.00 -2.01 0.00 0.00 31.29 29.96 1tum h VAL 51 CO 0.01 0.11 -0.83 0.03 -1.01 0.00 0.00 177.57 175.88 1tum h ARG 52 N 0.59 0.34 0.00 4.17 2.47 -1.07 -2.14 114.38 118.74 1tum h ARG 52 Ca 0.35 -0.32 0.00 0.00 -1.26 0.00 0.00 59.98 58.75 1tum h ARG 52 Cb 0.37 0.08 0.00 0.00 -1.65 0.00 0.00 29.97 28.77 1tum h ARG 52 CO -0.27 0.99 0.00 0.39 0.56 0.00 0.00 179.97 181.64 1tum n GLU 53 N -3.76 0.15 -0.02 0.04 -0.58 0.02 -1.79 120.64 114.71 1tum n GLU 53 Ca -0.05 0.35 -0.00 0.00 -0.42 0.00 0.00 57.16 57.04 1tum n GLU 53 Cb 0.77 -1.76 -0.00 0.00 -0.57 0.00 0.00 31.44 29.87 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 -0.02 -0.01 -4.62 -0.00 0.92 -3.25 115.31 108.32 1tum h LEU 54 Ca 0.00 0.00 0.02 0.00 -0.00 0.00 0.00 57.88 57.90 1tum h LEU 54 Cb 0.38 0.01 -0.02 0.00 -0.00 0.00 0.00 40.66 41.02 1tum h LEU 54 CO 0.00 0.26 -0.11 0.06 -0.00 0.00 0.00 178.44 178.65 1tum h GLN 55 N -0.58 -0.17 -0.11 1.13 3.07 -1.46 -1.01 115.11 115.99 1tum h GLN 55 Ca -0.00 0.01 0.03 0.00 0.09 0.00 0.00 58.65 58.78 1tum h GLN 55 Cb 0.02 0.04 -0.00 0.00 0.08 0.00 0.00 27.48 27.61 1tum h GLN 55 CO 0.00 -0.11 0.51 1.05 0.09 0.00 0.00 178.83 180.38 1tum h GLU 56 N -0.17 0.00 0.00 0.06 -0.00 -1.53 -3.22 114.58 109.71 1tum h GLU 56 Ca 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.40 1tum h GLU 56 Cb 0.23 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 28.98 1tum h GLU 56 CO -0.12 0.00 0.00 0.39 -0.00 0.00 0.00 179.01 179.28 1tum n GLU 57 N -2.95 0.00 0.00 1.06 1.02 -0.38 -4.91 120.64 114.48 1tum n GLU 57 Ca 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.15 1tum n GLU 57 Cb 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 32.00 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 -5.05 118.33 114.99 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 -0.13 0.00 0.00 -0.91 0.00 0.00 33.84 32.80 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 0.00 0.00 2.92 0.00 -1.22 -5.02 105.19 104.33 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 -5.05 119.36 105.79 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 -1.85 0.00 0.00 -1.44 0.00 0.00 39.64 36.35 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 -1.21 0.00 -0.24 7.28 -1.04 -1.26 -4.84 114.28 112.97 1tum n THR 61 Ca 0.00 0.00 -0.03 0.00 -2.04 0.00 0.00 64.05 61.98 1tum n THR 61 Cb 0.00 -0.76 0.02 0.00 -1.82 0.00 0.00 70.33 67.77 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 -2.24 -1.80 0.00 -2.82 -0.04 -1.26 -4.79 135.00 122.05 1tum n PRO 62 Ca 0.00 -0.13 0.00 0.00 -0.04 0.00 0.00 63.50 63.33 1tum n PRO 62 Cb 0.00 -0.15 0.00 0.00 -0.04 0.00 0.00 33.50 33.31 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 -2.09 0.00 0.00 0.54 10.64 0.15 -4.24 117.38 122.38 1tum n GLN 63 Ca 0.01 0.00 0.00 0.00 -1.83 0.00 0.00 57.00 55.18 1tum n GLN 63 Cb 0.05 0.00 0.00 0.00 -0.86 0.00 0.00 30.24 29.43 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 -1.60 -3.65 2.61 -0.00 -1.26 -1.86 115.22 109.46 1tum n HIS 64 Ca 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 57.72 57.70 1tum n HIS 64 Cb 0.00 0.24 -0.04 0.00 -0.00 0.00 0.00 29.99 30.19 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 0.00 -0.02 -0.22 1.57 -0.71 -1.26 -4.64 117.98 112.70 1tum s PHE 65 Ca 0.00 0.03 -0.25 0.00 -1.04 0.00 0.00 56.93 55.67 1tum s PHE 65 Cb 0.00 0.50 0.07 0.00 -1.21 0.00 0.00 43.02 42.38 1tum s PHE 65 CO 0.00 -0.02 0.69 0.45 -1.34 0.00 0.00 175.22 175.00 1tum s SER 66 N -1.09 -0.71 0.00 1.98 0.15 0.91 -4.90 113.70 110.04 1tum s SER 66 Ca 0.10 1.27 -0.09 0.00 0.70 0.00 0.00 55.95 57.92 1tum s SER 66 Cb -0.01 1.25 -0.05 0.00 -1.71 0.00 0.00 66.02 65.50 1tum s SER 66 CO -0.08 -0.31 0.83 0.25 1.20 0.00 0.00 173.24 175.14 1tum h LEU 67 N 4.66 -0.27 0.00 3.45 6.46 -1.81 2.04 115.31 129.84 1tum h LEU 67 Ca -0.29 0.01 0.00 0.00 -0.12 0.00 0.00 57.88 57.48 1tum h LEU 67 Cb 1.16 0.07 0.00 0.00 -0.73 0.00 0.00 40.66 41.16 1tum h LEU 67 CO 0.13 -0.14 0.00 0.33 -0.62 0.00 0.00 178.44 178.13 1tum n PHE 68 N -3.12 0.00 0.00 1.25 7.35 -1.26 -3.45 117.46 118.23 1tum n PHE 68 Ca -0.04 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.65 1tum n PHE 68 Cb 0.12 0.00 0.00 0.00 0.35 0.00 0.00 39.48 39.95 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 -0.82 -4.13 4.07 -1.26 -5.13 120.64 113.37 1tum n GLU 69 Ca 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.10 1tum n GLU 69 Cb 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.38 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 -0.52 0.00 -3.28 5.31 -0.00 -1.26 -3.72 118.16 114.68 1tum n LYS 70 Ca 0.00 0.00 -0.10 0.00 -0.00 0.00 0.00 58.31 58.21 1tum n LYS 70 Cb 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 35.03 35.02 1tum n LYS 70 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 177.40 178.87 1tum n LEU 71 N 0.00 0.00 -3.34 -5.58 -0.00 -1.25 -4.63 117.00 102.19 1tum n LEU 71 Ca 0.00 -2.07 -0.15 0.00 -0.00 0.00 0.00 56.01 53.80 1tum n LEU 71 Cb 0.00 2.07 -0.07 0.00 -0.00 0.00 0.00 43.42 45.42 1tum n LEU 71 CO 0.00 -0.51 -0.13 -0.70 -0.00 0.00 0.00 177.39 176.05 1tum s GLU 72 N -2.48 0.65 -0.50 1.47 2.12 -1.26 -3.47 118.70 115.22 1tum s GLU 72 Ca 0.19 -0.75 -0.29 0.00 0.36 0.00 0.00 54.97 54.49 1tum s GLU 72 Cb -0.01 -0.62 0.02 0.00 0.26 0.00 0.00 34.13 33.78 1tum s GLU 72 CO 0.14 -1.19 1.26 -0.47 -0.54 0.00 0.00 175.26 174.46 1tum s TYR 73 N 1.52 2.58 -0.63 5.30 5.04 -1.06 -4.95 117.35 125.16 1tum s TYR 73 Ca 0.16 0.60 -0.20 0.00 -2.44 0.00 0.00 57.07 55.19 1tum s TYR 73 Cb -0.14 -4.42 0.10 0.00 0.35 0.00 0.00 41.96 37.84 1tum s TYR 73 CO -0.05 -1.63 0.80 -2.00 -1.34 0.00 0.00 175.55 171.33 1tum s GLU 74 N 4.86 3.09 0.84 4.97 2.12 -1.26 -2.42 118.70 130.90 1tum s GLU 74 Ca 0.51 -1.20 -0.13 0.00 0.36 0.00 0.00 54.97 54.51 1tum s GLU 74 Cb -0.09 -4.28 0.10 0.00 0.26 0.00 0.00 34.13 30.12 1tum s GLU 74 CO 0.30 -1.63 1.19 -0.06 -0.54 0.00 0.00 175.26 174.51 1tum s PHE 75 N 3.08 2.72 0.13 5.30 0.08 -0.39 -4.95 117.98 123.95 1tum s PHE 75 Ca 0.15 0.71 -0.26 0.00 0.12 0.00 0.00 56.93 57.66 1tum s PHE 75 Cb -0.21 -3.56 -0.03 0.00 -0.57 0.00 0.00 43.02 38.65 1tum s PHE 75 CO 0.07 -1.97 1.61 -1.35 -0.10 0.00 0.00 175.22 173.48 1tum h PRO 76 N -1.20 -0.39 -0.35 0.24 0.11 -2.05 -3.20 132.00 125.17 1tum h PRO 76 Ca -0.46 0.03 -0.27 0.00 0.11 0.00 0.00 66.00 65.40 1tum h PRO 76 Cb 1.32 0.09 -0.32 0.00 0.11 0.00 0.00 31.00 32.19 1tum h PRO 76 CO 0.62 -0.26 -0.89 -0.25 -0.21 0.00 0.00 178.00 177.01 1tum n ASP 77 N -5.41 2.46 -3.41 -2.05 9.92 -1.26 -4.95 116.55 111.85 1tum n ASP 77 Ca -0.04 -2.91 -0.22 0.00 -0.53 0.00 0.00 54.79 51.09 1tum n ASP 77 Cb 0.32 -0.41 -0.10 0.00 -0.64 0.00 0.00 41.12 40.29 1tum n ASP 77 CO 0.00 0.00 0.00 -0.13 0.13 0.00 0.00 177.20 177.20 1tum s ARG 78 N -2.84 0.55 -0.97 -1.24 1.81 -1.21 -4.90 118.95 110.15 1tum s ARG 78 Ca 0.38 -0.97 -0.22 0.00 -1.72 0.00 0.00 55.73 53.19 1tum s ARG 78 Cb 0.37 -0.97 0.07 0.00 -0.45 0.00 0.00 34.95 33.97 1tum s ARG 78 CO -0.05 -1.18 1.36 -1.58 -0.68 0.00 0.00 175.30 173.17 1tum s HIS 79 N 1.40 2.64 0.21 -0.53 2.46 -1.25 -1.26 115.29 118.96 1tum s HIS 79 Ca 0.16 -0.89 0.03 0.00 0.47 0.00 0.00 55.06 54.83 1tum s HIS 79 Cb -0.18 -4.60 -0.03 0.00 -0.13 0.00 0.00 32.58 27.63 1tum s HIS 79 CO -0.06 -1.85 0.36 0.42 -2.47 0.00 0.00 174.74 171.14 1tum s ILE 80 N 4.54 5.26 0.25 0.89 1.09 -1.01 -1.62 121.20 130.59 1tum s ILE 80 Ca 0.42 -0.72 0.01 0.00 -1.10 0.00 0.00 60.65 59.26 1tum s ILE 80 Cb -0.02 -3.80 -0.05 0.00 -1.06 0.00 0.00 42.46 37.54 1tum s ILE 80 CO -0.08 -0.24 0.12 -0.89 -0.10 0.00 0.00 174.94 173.75 1tum s THR 81 N -1.91 0.36 -0.45 2.92 2.01 0.10 -2.56 115.64 116.11 1tum s THR 81 Ca 0.36 -2.00 0.07 0.00 0.31 0.00 0.00 61.69 60.43 1tum s THR 81 Cb -0.10 -2.58 0.18 0.00 0.01 0.00 0.00 72.50 70.01 1tum s THR 81 CO 0.30 0.00 0.66 -0.22 -0.69 0.00 0.00 174.62 174.67 1tum s LEU 82 N -3.27 -1.44 -0.16 4.42 2.96 -1.23 -2.12 118.68 117.84 1tum s LEU 82 Ca 0.38 -1.22 -0.29 0.00 -0.22 0.00 0.00 54.13 52.78 1tum s LEU 82 Cb 0.07 1.88 -0.05 0.00 0.50 0.00 0.00 46.19 48.60 1tum s LEU 82 CO 0.14 -0.12 1.83 0.26 -1.32 0.00 0.00 176.35 177.13 1tum s TRP 83 N 1.42 1.71 -1.27 5.38 0.52 0.45 -3.88 118.94 123.27 1tum s TRP 83 Ca 0.22 0.31 -0.10 0.00 0.02 0.00 0.00 56.10 56.55 1tum s TRP 83 Cb -0.03 -4.03 0.17 0.00 -1.15 0.00 0.00 33.47 28.44 1tum s TRP 83 CO -0.06 -3.80 1.82 1.19 0.02 0.00 0.00 176.95 176.12 1tum n PHE 84 N 8.93 3.18 -2.18 -1.98 3.01 -1.24 -2.24 117.46 124.93 1tum n PHE 84 Ca 0.21 -2.86 -0.31 0.00 1.01 0.00 0.00 57.45 55.51 1tum n PHE 84 Cb 0.44 -1.97 -0.05 0.00 -0.01 0.00 0.00 39.48 37.90 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 0.49 2.02 0.13 1.38 0.52 -1.25 -4.37 118.94 117.86 1tum s TRP 85 Ca 0.40 0.20 -0.31 0.00 0.02 0.00 0.00 56.10 56.40 1tum s TRP 85 Cb 0.08 -4.20 -0.08 0.00 -1.15 0.00 0.00 33.47 28.12 1tum s TRP 85 CO 0.01 -1.69 1.41 -0.51 0.02 0.00 0.00 176.95 176.18 1tum s LEU 86 N 8.95 4.37 0.50 2.99 2.01 0.69 -3.67 118.68 134.52 1tum s LEU 86 Ca 0.64 2.37 0.03 0.00 0.01 0.00 0.00 54.13 57.19 1tum s LEU 86 Cb -0.04 -3.59 -0.01 0.00 0.01 0.00 0.00 46.19 42.56 1tum s LEU 86 CO 0.00 -0.67 0.09 0.68 1.01 0.00 0.00 176.35 177.46 1tum s VAL 87 N 1.07 1.43 0.00 -1.59 -7.23 -0.51 -0.06 120.40 113.51 1tum s VAL 87 Ca 0.65 -1.88 0.00 0.00 -1.81 0.00 0.00 61.98 58.94 1tum s VAL 87 Cb -0.38 -2.31 0.00 0.00 0.56 0.00 0.00 36.38 34.25 1tum s VAL 87 CO 0.31 0.00 0.95 -0.62 -0.31 0.00 0.00 175.10 175.42 1tum n GLU 88 N -1.33 0.00 -2.73 4.82 1.02 -0.78 -2.72 120.64 118.93 1tum n GLU 88 Ca -0.13 -0.90 -0.09 0.00 -0.02 0.00 0.00 57.16 56.02 1tum n GLU 88 Cb 0.66 0.44 0.09 0.00 -0.02 0.00 0.00 31.44 32.62 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 0.01 1.06 -1.82 3.49 -4.01 -1.05 -4.79 116.66 109.54 1tum n ARG 89 Ca -0.25 -1.93 -0.31 0.00 -1.04 0.00 0.00 57.85 54.32 1tum n ARG 89 Cb 0.68 -0.84 0.04 0.00 -3.04 0.00 0.00 32.46 29.29 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 0.20 3.38 0.11 2.89 -2.14 -1.26 0.31 118.94 122.44 1tum s TRP 90 Ca 0.22 1.18 -0.11 0.00 2.66 0.00 0.00 56.10 60.06 1tum s TRP 90 Cb 0.31 -2.92 -0.06 0.00 -3.10 0.00 0.00 33.47 27.70 1tum s TRP 90 CO -0.06 -1.04 0.45 -1.83 -2.66 0.00 0.00 176.95 171.81 1tum s GLU 91 N -5.25 3.81 0.00 3.25 -1.05 -1.26 -4.74 118.70 113.47 1tum s GLU 91 Ca 0.57 0.25 0.00 0.00 -0.15 0.00 0.00 54.97 55.64 1tum s GLU 91 Cb -0.12 -2.94 0.00 0.00 -0.44 0.00 0.00 34.13 30.64 1tum s GLU 91 CO 0.53 0.51 0.00 0.41 0.95 0.00 0.00 175.26 177.66 1tum n GLY 92 N 0.73 0.36 3.82 -3.83 0.00 -1.26 -4.28 105.19 100.72 1tum n GLY 92 Ca -0.06 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.72 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 2.95 0.00 1.61 -1.05 -1.26 -5.12 118.70 115.82 1tum s GLU 93 Ca 0.00 -0.93 0.00 0.00 -0.15 0.00 0.00 54.97 53.89 1tum s GLU 93 Cb 0.00 -2.63 0.00 0.00 -0.44 0.00 0.00 34.13 31.06 1tum s GLU 93 CO 0.00 0.45 0.00 -0.35 0.95 0.00 0.00 175.26 176.31 1tum n PRO 94 N -0.71 1.17 -2.65 -4.83 -0.04 -1.26 -4.77 135.00 121.90 1tum n PRO 94 Ca -0.08 0.00 -0.03 0.00 -0.04 0.00 0.00 63.50 63.35 1tum n PRO 94 Cb 0.56 0.00 0.09 0.00 -0.04 0.00 0.00 33.50 34.11 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 -0.20 -0.07 0.00 0.54 4.27 -1.26 -4.53 117.44 116.19 1tum n TRP 95 Ca 0.00 -0.53 0.00 0.00 -3.89 0.00 0.00 57.50 53.08 1tum n TRP 95 Cb 0.00 1.05 0.00 0.00 -1.36 0.00 0.00 31.31 31.00 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 1.12 0.00 3.27 -1.67 0.00 -1.26 -4.62 105.19 102.03 1tum n GLY 96 Ca -0.03 0.00 -0.53 0.00 0.00 0.00 0.00 46.02 45.46 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 -0.93 0.00 -2.57 1.61 -0.00 -1.26 -4.16 118.16 110.85 1tum n LYS 97 Ca 0.00 0.00 -0.41 0.00 -0.00 0.00 0.00 58.31 57.90 1tum n LYS 97 Cb 0.02 -1.47 -0.03 0.00 -0.00 0.00 0.00 35.03 33.55 1tum n LYS 97 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.40 175.40 1tum s GLU 98 N 6.83 3.22 -1.51 -1.58 2.56 -1.26 -3.76 118.70 123.19 1tum s GLU 98 Ca 1.23 -0.22 0.00 0.00 0.00 0.00 0.00 54.97 55.97 1tum s GLU 98 Cb -1.40 -4.17 0.00 0.00 2.00 0.00 0.00 34.13 30.57 1tum s GLU 98 CO 0.59 -2.09 0.00 0.41 -0.56 0.00 0.00 175.26 173.62 1tum n GLY 99 N 5.35 1.04 3.58 -1.50 0.00 -1.26 -4.61 105.19 107.78 1tum n GLY 99 Ca 0.03 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.79 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 -3.60 1.88 0.12 1.61 -2.07 -1.25 -5.05 119.66 111.30 1tum s GLN 100 Ca 0.00 -2.07 -0.18 0.00 -1.82 0.00 0.00 55.36 51.29 1tum s GLN 100 Cb 0.00 -1.37 -0.04 0.00 -1.09 0.00 0.00 33.01 30.51 1tum s GLN 100 CO 0.00 -0.13 1.66 -1.35 -1.32 0.00 0.00 175.29 174.16 1tum h PRO 101 N 1.85 0.47 -4.67 9.60 0.11 -1.91 -3.44 132.00 134.01 1tum h PRO 101 Ca -0.43 -0.08 0.00 0.00 0.11 0.00 0.00 66.00 65.60 1tum h PRO 101 Cb 1.25 -0.08 0.00 0.00 0.11 0.00 0.00 31.00 32.28 1tum h PRO 101 CO 0.76 0.47 -0.98 0.41 -0.21 0.00 0.00 178.00 178.45 1tum n GLY 102 N -0.75 -5.71 3.35 -0.55 0.00 -1.26 -4.91 105.19 95.36 1tum n GLY 102 Ca -0.02 0.01 -0.12 0.00 0.00 0.00 0.00 46.02 45.89 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 -0.58 0.51 0.20 1.61 -1.05 0.01 -4.81 118.70 114.58 1tum s GLU 103 Ca 0.00 0.70 -0.32 0.00 -0.15 0.00 0.00 54.97 55.20 1tum s GLU 103 Cb 0.00 0.19 -0.15 0.00 -0.44 0.00 0.00 34.13 33.73 1tum s GLU 103 CO 0.00 -0.09 1.12 0.91 0.95 0.00 0.00 175.26 178.15 1tum n TRP 104 N 3.23 1.26 -3.97 4.83 8.01 -1.22 -2.07 117.44 127.51 1tum n TRP 104 Ca -0.16 0.69 -0.30 0.00 -1.31 0.00 0.00 57.50 56.42 1tum n TRP 104 Cb 0.57 -2.27 -0.16 0.00 -2.01 0.00 0.00 31.31 27.44 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 -0.63 1.88 -1.24 -0.99 1.75 0.22 -4.86 119.30 115.43 1tum s MET 105 Ca 0.70 -0.69 -0.08 0.00 -1.25 0.00 0.00 55.69 54.36 1tum s MET 105 Cb -0.82 -2.23 -0.07 0.00 2.84 0.00 0.00 34.83 34.54 1tum s MET 105 CO 0.54 -0.40 2.96 0.45 -0.65 0.00 0.00 175.02 177.92 1tum n SER 106 N 4.76 7.94 0.11 1.11 2.88 -1.26 -3.25 113.62 125.91 1tum n SER 106 Ca -0.14 -2.70 -0.23 0.00 -1.33 0.00 0.00 58.87 54.47 1tum n SER 106 Cb 0.47 -1.48 -0.15 0.00 -0.75 0.00 0.00 64.21 62.30 1tum n SER 106 CO 0.00 0.00 0.00 0.25 -1.23 0.00 0.00 175.04 174.06 1tum h LEU 107 N 6.23 0.72 -0.86 2.46 6.46 -1.96 -3.50 115.31 124.86 1tum h LEU 107 Ca 0.71 -0.93 0.00 0.00 -0.12 0.00 0.00 57.88 57.54 1tum h LEU 107 Cb 0.51 -0.24 0.00 0.00 -0.73 0.00 0.00 40.66 40.21 1tum h LEU 107 CO 1.42 1.64 -0.49 0.52 -0.62 0.00 0.00 178.44 180.91 1tum n VAL 108 N -3.82 -5.16 -3.44 1.05 0.31 -1.26 -4.79 118.33 101.23 1tum n VAL 108 Ca -0.17 1.52 -0.33 0.00 -0.01 0.00 0.00 64.34 65.36 1tum n VAL 108 Cb 1.03 -2.86 0.03 0.00 -0.91 0.00 0.00 33.84 31.13 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 0.38 0.06 3.07 2.92 0.00 -1.26 -4.78 105.19 105.58 1tum n GLY 109 Ca 0.00 1.01 -0.37 0.00 0.00 0.00 0.00 46.02 46.66 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 0.02 -3.48 0.00 0.99 4.32 -1.24 -4.84 117.00 112.77 1tum n LEU 110 Ca -0.07 0.05 0.00 0.00 -0.02 0.00 0.00 56.01 55.97 1tum n LEU 110 Cb 0.65 -0.69 0.00 0.00 -1.62 0.00 0.00 43.42 41.76 1tum n LEU 110 CO 0.48 -3.58 0.00 -3.20 -1.22 0.00 0.00 177.39 169.87 1tum n ASN 111 N 2.34 0.00 0.00 -1.43 5.15 -1.24 -4.11 115.26 115.96 1tum n ASN 111 Ca -0.01 -0.27 0.00 0.00 -0.60 0.00 0.00 54.58 53.70 1tum n ASN 111 Cb 0.67 0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.92 1tum n ASN 111 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1tum n ALA 112 N 0.00 0.00 0.23 5.20 0.00 -1.26 -4.59 120.51 120.09 1tum n ALA 112 Ca 0.00 0.00 0.14 0.00 0.00 0.00 0.00 53.44 53.58 1tum n ALA 112 Cb 0.07 0.00 0.77 0.00 0.00 0.00 0.00 19.45 20.28 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 -0.13 116.42 117.93 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 -0.70 0.47 -2.88 0.00 0.00 179.24 176.13 1tum n ASP 114 N -2.53 1.13 -4.90 2.28 9.92 -1.26 -4.55 116.55 116.65 1tum n ASP 114 Ca -0.02 -0.51 -0.32 0.00 -0.53 0.00 0.00 54.79 53.42 1tum n ASP 114 Cb 0.12 1.12 -0.05 0.00 -0.64 0.00 0.00 41.12 41.67 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 -2.06 3.49 0.41 1.24 0.40 -0.06 -2.30 117.98 119.09 1tum s PHE 115 Ca 0.01 0.26 -0.26 0.00 -0.60 0.00 0.00 56.93 56.34 1tum s PHE 115 Cb 0.06 -1.76 -0.09 0.00 0.51 0.00 0.00 43.02 41.74 1tum s PHE 115 CO 0.37 0.60 1.35 -2.14 0.70 0.00 0.00 175.22 176.10 1tum s PRO 116 N -2.31 3.96 0.63 0.24 0.02 -1.24 -4.86 135.00 131.44 1tum s PRO 116 Ca 0.32 2.27 0.42 0.00 0.02 0.00 0.00 61.00 64.03 1tum s PRO 116 Cb -0.13 -2.79 2.14 0.00 0.02 0.00 0.00 34.50 33.74 1tum s PRO 116 CO 0.24 -0.54 2.26 -1.00 -0.33 0.00 0.00 177.00 177.63 1tum h PRO 117 N 2.70 0.00 -0.67 5.54 0.14 -1.95 -3.01 132.00 134.74 1tum h PRO 117 Ca -0.50 0.00 0.13 0.00 0.14 0.00 0.00 66.00 65.77 1tum h PRO 117 Cb 1.25 0.00 -0.13 0.00 0.14 0.00 0.00 31.00 32.26 1tum h PRO 117 CO 0.63 0.00 -0.22 0.00 0.14 0.00 0.00 178.00 178.55 1tum h ALA 118 N 2.00 0.34 -0.83 -0.56 0.00 -2.01 0.15 119.26 118.34 1tum h ALA 118 Ca 0.00 0.25 -0.69 0.00 0.00 0.00 0.00 54.91 54.46 1tum h ALA 118 Cb 0.14 0.60 -0.21 0.00 0.00 0.00 0.00 17.79 18.32 1tum h ALA 118 CO 0.00 -0.48 1.20 0.09 0.00 0.00 0.00 179.25 180.06 1tum n ASN 119 N -5.46 7.32 -0.10 0.00 5.03 -1.14 -4.70 115.26 116.21 1tum n ASN 119 Ca 0.08 -3.45 -0.10 0.00 0.87 0.00 0.00 54.58 51.98 1tum n ASN 119 Cb 0.36 -1.21 -0.03 0.00 -1.02 0.00 0.00 39.78 37.88 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 3.66 0.49 -0.78 3.52 5.08 -0.90 -0.69 114.58 124.97 1tum h GLU 120 Ca 0.54 -0.12 0.13 0.00 -1.00 0.00 0.00 59.36 58.91 1tum h GLU 120 Cb 0.36 -0.06 -0.05 0.00 0.50 0.00 0.00 28.75 29.49 1tum h GLU 120 CO 1.23 0.57 0.51 -1.35 -1.00 0.00 0.00 179.01 178.97 1tum h PRO 121 N 0.33 0.53 0.00 2.33 0.11 -1.85 -0.44 132.00 133.01 1tum h PRO 121 Ca 0.09 -0.03 -0.37 0.00 0.11 0.00 0.00 66.00 65.80 1tum h PRO 121 Cb 0.31 -0.12 -0.07 0.00 0.11 0.00 0.00 31.00 31.23 1tum h PRO 121 CO 0.00 0.35 -2.38 0.28 -0.21 0.00 0.00 178.00 176.04 1tum n VAL 122 N -4.50 1.39 0.27 3.15 0.31 -1.21 -4.11 118.33 113.62 1tum n VAL 122 Ca 0.14 -0.79 0.11 0.00 -0.01 0.00 0.00 64.34 63.80 1tum n VAL 122 Cb 0.46 -0.65 0.75 0.00 -0.91 0.00 0.00 33.84 33.48 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 0.74 -0.87 2.52 5.03 -0.90 0.51 117.51 124.54 1tum h ILE 123 Ca -0.55 -0.23 0.10 0.00 -0.12 0.00 0.00 64.86 64.07 1tum h ILE 123 Cb 2.16 1.14 -0.06 0.00 -3.03 0.00 0.00 36.82 37.02 1tum h ILE 123 CO 0.01 0.06 0.56 0.00 -0.68 0.00 0.00 178.15 178.10 1tum h ALA 124 N 1.94 1.69 0.08 1.87 0.00 -1.23 -0.74 119.26 122.87 1tum h ALA 124 Ca -0.00 -0.00 -0.26 0.00 0.00 0.00 0.00 54.91 54.65 1tum h ALA 124 Cb 0.13 -0.19 0.01 0.00 0.00 0.00 0.00 17.79 17.74 1tum h ALA 124 CO 0.01 0.12 -1.13 0.87 0.00 0.00 0.00 179.25 179.12 1tum h LYS 125 N 0.82 0.37 0.00 0.00 1.79 -1.11 -3.04 116.57 115.40 1tum h LYS 125 Ca 0.41 -0.50 -0.01 0.00 -2.18 0.00 0.00 60.65 58.36 1tum h LYS 125 Cb 0.46 0.17 -0.00 0.00 -1.58 0.00 0.00 32.23 31.28 1tum h LYS 125 CO -0.17 1.19 -0.06 -0.07 -1.08 0.00 0.00 179.45 179.26 1tum h LEU 126 N 0.16 0.00 -1.48 2.94 4.07 -0.95 0.63 115.31 120.68 1tum h LEU 126 Ca -0.12 0.00 0.06 0.00 0.08 0.00 0.00 57.88 57.90 1tum h LEU 126 Cb 1.81 0.00 -0.04 0.00 1.08 0.00 0.00 40.66 43.51 1tum h LEU 126 CO 0.19 0.06 0.42 0.11 -1.08 0.00 0.00 178.44 178.14 1tum h LYS 127 N 0.00 0.61 0.00 1.13 1.57 -1.06 0.37 116.57 119.20 1tum h LYS 127 Ca -0.00 -0.04 -0.07 0.00 -1.87 0.00 0.00 60.65 58.67 1tum h LYS 127 Cb 0.37 -0.14 -0.01 0.00 0.08 0.00 0.00 32.23 32.53 1tum h LYS 127 CO 0.01 0.41 -0.51 0.00 -0.57 0.00 0.00 179.45 178.78 1tum h ARG 128 N 0.63 0.00 0.00 3.15 3.08 -0.99 -3.42 114.38 116.83 1tum h ARG 128 Ca 0.27 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.32 1tum h ARG 128 Cb 0.27 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.32 1tum h ARG 128 CO -0.08 0.26 0.00 -0.11 -1.07 0.00 0.00 179.97 178.97