#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1it1 s PRO 2 N 0.00 4.46 -0.93 0.00 0.04 -1.26 -4.98 135.00 132.34 1it1 s PRO 2 Ca 0.00 1.82 -0.13 0.00 0.04 0.00 0.00 61.00 62.72 1it1 s PRO 2 Cb 0.00 -3.30 0.22 0.00 0.04 0.00 0.00 34.50 31.46 1it1 s PRO 2 CO 0.00 -0.19 0.92 0.15 0.04 0.00 0.00 177.00 177.92 1it1 s LYS 3 N 0.53 3.77 0.14 4.56 1.02 -1.26 -5.02 119.74 123.49 1it1 s LYS 3 Ca 0.56 -2.58 -0.31 0.00 0.02 0.00 0.00 55.97 53.66 1it1 s LYS 3 Cb -0.31 -4.54 -0.18 0.00 -0.52 0.00 0.00 37.83 32.28 1it1 s LYS 3 CO 0.32 -1.35 0.68 0.00 -0.92 0.00 0.00 175.35 174.08 1it1 n ALA 4 N 4.02 -3.09 -1.66 5.17 0.00 -1.26 -4.89 120.51 118.79 1it1 n ALA 4 Ca 0.18 0.49 -0.30 0.00 0.00 0.00 0.00 53.44 53.81 1it1 n ALA 4 Cb 0.45 -1.66 0.06 0.00 0.00 0.00 0.00 19.45 18.30 1it1 n ALA 4 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 1it1 s PRO 5 N -0.71 2.73 1.31 0.00 0.04 -1.26 -5.03 135.00 132.08 1it1 s PRO 5 Ca 0.72 0.73 -0.20 0.00 0.04 0.00 0.00 61.00 62.29 1it1 s PRO 5 Cb -1.03 -1.98 0.31 0.00 0.04 0.00 0.00 34.50 31.84 1it1 s PRO 5 CO 0.56 -1.19 0.73 0.00 0.04 0.00 0.00 177.00 177.15 1it1 n ALA 6 N -3.16 -3.82 -2.07 8.56 0.00 -1.26 -4.75 120.51 114.01 1it1 n ALA 6 Ca 0.07 -1.60 -0.28 0.00 0.00 0.00 0.00 53.44 51.62 1it1 n ALA 6 Cb 0.55 -1.50 0.02 0.00 0.00 0.00 0.00 19.45 18.52 1it1 n ALA 6 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1it1 s ASP 7 N -2.65 5.93 0.00 0.00 1.01 -1.26 -4.37 116.67 115.33 1it1 s ASP 7 Ca 0.60 1.00 0.00 0.00 0.71 0.00 0.00 52.55 54.86 1it1 s ASP 7 Cb -0.13 -2.08 0.00 0.00 1.01 0.00 0.00 42.92 41.71 1it1 s ASP 7 CO 0.54 -0.90 0.00 0.61 0.21 0.00 0.00 175.17 175.63 1it1 n GLY 8 N -2.57 0.97 3.72 0.21 0.00 -1.12 -4.92 105.19 101.48 1it1 n GLY 8 Ca 0.04 -0.03 -0.42 0.00 0.00 0.00 0.00 46.02 45.61 1it1 n GLY 8 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1it1 s LEU 9 N 0.00 4.37 -0.34 0.99 0.20 -0.20 -4.64 118.68 119.05 1it1 s LEU 9 Ca 0.00 2.78 -0.11 0.00 0.69 0.00 0.00 54.13 57.49 1it1 s LEU 9 Cb 0.00 -3.59 0.00 0.00 -0.43 0.00 0.00 46.19 42.17 1it1 s LEU 9 CO 0.00 -0.93 0.19 -0.54 -0.29 0.00 0.00 176.35 174.78 1it1 s LYS 10 N 1.33 3.16 -0.58 1.98 1.02 -1.26 0.34 119.74 125.74 1it1 s LYS 10 Ca 0.74 -0.85 -0.25 0.00 0.02 0.00 0.00 55.97 55.63 1it1 s LYS 10 Cb -0.48 -3.68 0.04 0.00 -0.52 0.00 0.00 37.83 33.20 1it1 s LYS 10 CO 0.32 -0.53 1.04 -1.64 -0.92 0.00 0.00 175.35 173.62 1it1 s MET 11 N 1.61 3.37 -0.15 1.68 -1.94 0.71 -4.84 119.30 119.74 1it1 s MET 11 Ca 0.04 -0.14 0.17 0.00 -1.71 0.00 0.00 55.69 54.05 1it1 s MET 11 Cb -0.18 -4.06 0.44 0.00 2.01 0.00 0.00 34.83 33.05 1it1 s MET 11 CO 0.07 -1.61 1.33 -0.40 -0.01 0.00 0.00 175.02 174.41 1it1 n ASP 12 N 7.89 3.39 0.07 3.03 5.68 -1.26 0.17 116.55 135.51 1it1 n ASP 12 Ca 0.04 -2.97 0.20 0.00 -0.50 0.00 0.00 54.79 51.56 1it1 n ASP 12 Cb 0.48 -0.49 0.74 0.00 -1.14 0.00 0.00 41.12 40.71 1it1 n ASP 12 CO 0.00 0.00 0.00 0.11 -1.33 0.00 0.00 177.20 175.98 1it1 h LYS 13 N 1.28 0.00 0.00 0.11 1.79 -1.92 -3.42 116.57 114.41 1it1 h LYS 13 Ca 0.00 0.00 -0.55 0.00 -2.18 0.00 0.00 60.65 57.92 1it1 h LYS 13 Cb 1.27 0.00 -0.09 0.00 -1.58 0.00 0.00 32.23 31.83 1it1 h LYS 13 CO 0.15 0.00 -0.37 0.25 -1.08 0.00 0.00 179.45 178.40 1it1 n THR 14 N -3.97 0.00 0.23 -0.16 -2.24 -1.26 -4.95 114.28 101.93 1it1 n THR 14 Ca 0.08 -2.02 0.10 0.00 -2.27 0.00 0.00 64.05 59.94 1it1 n THR 14 Cb 0.59 0.28 0.55 0.00 -2.10 0.00 0.00 70.33 69.64 1it1 n THR 14 CO 0.00 0.00 0.00 0.11 -0.57 0.00 0.00 175.07 174.61 1it1 h LYS 15 N 0.00 0.00 -3.56 -0.78 1.57 -1.97 -3.33 116.57 108.50 1it1 h LYS 15 Ca -0.35 0.00 -0.77 0.00 -1.87 0.00 0.00 60.65 57.67 1it1 h LYS 15 Cb 1.10 0.00 -0.30 0.00 0.08 0.00 0.00 32.23 33.11 1it1 h LYS 15 CO 0.57 0.21 0.17 -0.65 -0.57 0.00 0.00 179.45 179.18 1it1 s GLN 16 N -3.89 3.70 0.18 3.15 -0.21 -1.26 -5.04 119.66 116.30 1it1 s GLN 16 Ca -0.01 -3.01 -0.31 0.00 0.02 0.00 0.00 55.36 52.06 1it1 s GLN 16 Cb 0.12 -4.31 -0.09 0.00 1.00 0.00 0.00 33.01 29.72 1it1 s GLN 16 CO 0.63 -1.25 1.42 -1.25 -2.12 0.00 0.00 175.29 172.71 1it1 s PRO 17 N -0.86 4.30 -0.04 2.91 0.04 -1.25 -4.90 135.00 135.19 1it1 s PRO 17 Ca 0.26 2.19 0.06 0.00 0.04 0.00 0.00 61.00 63.54 1it1 s PRO 17 Cb -0.10 -3.18 -0.02 0.00 0.04 0.00 0.00 34.50 31.24 1it1 s PRO 17 CO -0.09 -0.42 -0.21 0.08 0.04 0.00 0.00 177.00 176.41 1it1 s VAL 18 N 0.56 2.51 -0.16 -0.36 1.01 0.13 -4.84 120.40 119.24 1it1 s VAL 18 Ca 0.62 -0.93 -0.19 0.00 0.00 0.00 0.00 61.98 61.49 1it1 s VAL 18 Cb -0.39 -1.93 -0.04 0.00 0.00 0.00 0.00 36.38 34.02 1it1 s VAL 18 CO 0.36 0.58 0.52 -0.69 0.00 0.00 0.00 175.10 175.87 1it1 s VAL 19 N -0.54 5.13 -0.24 2.92 1.01 -1.25 0.26 120.40 127.69 1it1 s VAL 19 Ca 0.07 1.00 -0.07 0.00 0.00 0.00 0.00 61.98 62.98 1it1 s VAL 19 Cb -0.11 -3.85 -0.03 0.00 0.00 0.00 0.00 36.38 32.39 1it1 s VAL 19 CO 0.01 0.24 0.07 0.12 0.00 0.00 0.00 175.10 175.53 1it1 s PHE 20 N 1.18 3.10 -0.57 5.22 5.36 1.06 -4.84 117.98 128.49 1it1 s PHE 20 Ca 0.26 -0.35 -0.16 0.00 -0.96 0.00 0.00 56.93 55.72 1it1 s PHE 20 Cb -0.15 -2.21 0.14 0.00 -0.34 0.00 0.00 43.02 40.45 1it1 s PHE 20 CO 0.10 -0.28 0.52 -0.80 -1.46 0.00 0.00 175.22 173.30 1it1 s ASN 21 N 1.42 6.23 0.43 6.13 0.02 -1.26 -1.04 114.94 126.87 1it1 s ASN 21 Ca 0.05 -1.88 0.22 0.00 -1.02 0.00 0.00 52.86 50.23 1it1 s ASN 21 Cb -0.15 -2.21 1.18 0.00 0.02 0.00 0.00 41.25 40.10 1it1 s ASN 21 CO 0.04 -0.83 1.79 0.45 0.02 0.00 0.00 177.10 178.57 1it1 h HIS 22 N 8.78 0.52 -0.85 2.20 3.86 -1.85 0.23 115.15 128.02 1it1 h HIS 22 Ca -0.26 0.02 0.18 0.00 -1.16 0.00 0.00 60.37 59.15 1it1 h HIS 22 Cb 1.09 -0.15 -0.11 0.00 1.06 0.00 0.00 27.41 29.30 1it1 h HIS 22 CO 0.76 0.06 0.38 0.77 0.86 0.00 0.00 177.93 180.76 1it1 h SER 23 N 0.32 0.36 0.44 2.45 0.02 -1.90 3.08 113.55 118.32 1it1 h SER 23 Ca 0.57 0.13 0.00 0.00 -0.84 0.00 0.00 61.79 61.64 1it1 h SER 23 Cb 1.58 0.09 0.00 0.00 0.14 0.00 0.00 62.40 64.21 1it1 h SER 23 CO -0.23 0.08 0.00 0.41 -1.14 0.00 0.00 176.83 175.95 1it1 n THR 24 N -4.99 0.42 -0.01 -2.27 -1.04 0.78 -2.87 114.28 104.30 1it1 n THR 24 Ca 0.19 0.10 0.00 0.00 -2.04 0.00 0.00 64.05 62.30 1it1 n THR 24 Cb 0.54 -0.77 0.00 0.00 -1.82 0.00 0.00 70.33 68.29 1it1 n THR 24 CO 0.00 0.00 0.00 1.41 -0.64 0.00 0.00 175.07 175.84 1it1 n HIS 25 N -1.32 0.00 0.11 -1.42 8.25 0.54 -4.64 115.22 116.73 1it1 n HIS 25 Ca 0.09 0.00 0.19 0.00 -0.26 0.00 0.00 57.72 57.74 1it1 n HIS 25 Cb 0.18 0.00 0.63 0.00 1.12 0.00 0.00 29.99 31.92 1it1 n HIS 25 CO 0.00 0.00 0.00 1.57 0.64 0.00 0.00 176.34 178.55 1it1 h LYS 26 N 0.00 0.00 -0.01 -0.41 2.10 0.49 2.41 116.57 121.15 1it1 h LYS 26 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 1it1 h LYS 26 Cb 0.01 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.34 1it1 h LYS 26 CO 0.00 0.00 -0.26 0.00 -2.00 0.00 0.00 179.45 177.19 1it1 n ALA 27 N -2.14 3.08 -1.95 0.07 0.00 -1.26 -4.90 120.51 113.42 1it1 n ALA 27 Ca 0.08 -0.42 -0.27 0.00 0.00 0.00 0.00 53.44 52.82 1it1 n ALA 27 Cb 0.79 -1.11 0.14 0.00 0.00 0.00 0.00 19.45 19.26 1it1 n ALA 27 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 1it1 s VAL 28 N -2.47 2.08 -0.53 0.00 1.01 0.81 -4.99 120.40 116.31 1it1 s VAL 28 Ca 0.25 -0.21 -0.22 0.00 0.00 0.00 0.00 61.98 61.79 1it1 s VAL 28 Cb 0.19 -2.87 0.05 0.00 0.00 0.00 0.00 36.38 33.75 1it1 s VAL 28 CO 0.51 0.00 0.82 -0.54 0.00 0.00 0.00 175.10 175.89 1it1 s LYS 29 N -5.55 3.25 0.61 2.72 3.01 -1.26 -4.86 119.74 117.66 1it1 s LYS 29 Ca 0.69 -0.49 0.26 0.00 -1.01 0.00 0.00 55.97 55.41 1it1 s LYS 29 Cb -0.06 -4.07 1.11 0.00 -1.01 0.00 0.00 37.83 33.81 1it1 s LYS 29 CO 0.49 -1.37 1.54 0.00 0.51 0.00 0.00 175.35 176.52 1it1 n GLY 31 N -1.59 -1.38 0.08 0.00 0.00 -1.26 -1.42 105.19 99.63 1it1 n GLY 31 Ca 0.14 -0.27 -0.10 0.00 0.00 0.00 0.00 46.02 45.80 1it1 n GLY 31 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1it1 h ASP 32 N 0.00 0.15 0.00 1.61 1.82 0.52 -1.20 116.42 119.32 1it1 h ASP 32 Ca 0.00 -0.15 -0.03 0.00 -0.39 0.00 0.00 57.03 56.46 1it1 h ASP 32 Cb 0.67 -0.05 -0.00 0.00 0.68 0.00 0.00 39.33 40.63 1it1 h ASP 32 CO 0.00 1.09 -0.70 0.00 -1.61 0.00 0.00 179.24 178.02 1it1 n HIS 34 N -4.57 1.26 -0.73 0.00 8.25 -0.51 -4.98 115.22 113.94 1it1 n HIS 34 Ca -0.11 -1.83 -0.27 0.00 -0.26 0.00 0.00 57.72 55.25 1it1 n HIS 34 Cb 0.36 -1.21 0.03 0.00 1.12 0.00 0.00 29.99 30.28 1it1 n HIS 34 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 1it1 n HIS 35 N 0.95 -2.93 -1.89 4.41 1.44 -0.45 -3.42 115.22 113.34 1it1 n HIS 35 Ca 0.38 0.13 -0.43 0.00 -2.01 0.00 0.00 57.72 55.80 1it1 n HIS 35 Cb 0.61 -1.03 -0.03 0.00 0.12 0.00 0.00 29.99 29.66 1it1 n HIS 35 CO 0.00 0.00 0.00 -1.25 -2.81 0.00 0.00 176.34 172.28 1it1 s PRO 36 N -1.46 3.38 0.22 -1.40 0.04 -1.26 -3.34 135.00 131.17 1it1 s PRO 36 Ca 0.28 1.69 0.10 0.00 0.04 0.00 0.00 61.00 63.11 1it1 s PRO 36 Cb -0.07 -4.22 -0.05 0.00 0.04 0.00 0.00 34.50 30.20 1it1 s PRO 36 CO 0.57 -1.81 -0.19 0.08 0.04 0.00 0.00 177.00 175.68 1it1 s VAL 37 N 6.95 2.13 -0.86 -0.36 1.01 0.57 -4.66 120.40 125.18 1it1 s VAL 37 Ca 0.85 -2.16 0.00 0.00 0.00 0.00 0.00 61.98 60.67 1it1 s VAL 37 Cb -0.27 -2.09 0.00 0.00 0.00 0.00 0.00 36.38 34.02 1it1 s VAL 37 CO 0.34 -0.36 0.00 -3.20 0.00 0.00 0.00 175.10 171.88 1it1 n ASN 38 N -0.15 -2.28 0.00 3.32 5.15 -1.26 0.30 115.26 120.33 1it1 n ASN 38 Ca -0.09 0.22 0.00 0.00 -0.60 0.00 0.00 54.58 54.10 1it1 n ASN 38 Cb 0.58 -2.27 0.00 0.00 -0.53 0.00 0.00 39.78 37.56 1it1 n ASN 38 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1it1 n GLY 39 N -0.22 1.10 3.05 8.20 0.00 -1.26 -5.01 105.19 111.05 1it1 n GLY 39 Ca -0.09 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.81 1it1 n GLY 39 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1it1 s LYS 40 N -0.69 0.26 -0.19 1.61 -2.85 0.87 -5.04 119.74 113.71 1it1 s LYS 40 Ca 0.00 0.05 -0.28 0.00 -1.00 0.00 0.00 55.97 54.73 1it1 s LYS 40 Cb 0.00 0.12 -0.05 0.00 -2.06 0.00 0.00 37.83 35.84 1it1 s LYS 40 CO 0.00 -0.05 2.08 -1.21 0.10 0.00 0.00 175.35 176.27 1it1 s GLU 41 N -0.31 3.38 -0.54 1.78 2.02 -1.26 -0.31 118.70 123.46 1it1 s GLU 41 Ca -0.04 2.03 -0.26 0.00 0.02 0.00 0.00 54.97 56.71 1it1 s GLU 41 Cb -0.03 -4.29 -0.05 0.00 0.10 0.00 0.00 34.13 29.86 1it1 s GLU 41 CO 0.01 -1.81 2.21 -0.51 0.02 0.00 0.00 175.26 175.17 1it1 s ASP 42 N 7.04 4.73 -0.09 -0.19 1.01 -1.21 -4.79 116.67 123.16 1it1 s ASP 42 Ca 0.94 0.78 -0.04 0.00 0.71 0.00 0.00 52.55 54.94 1it1 s ASP 42 Cb -0.33 -2.51 -0.13 0.00 1.01 0.00 0.00 42.92 40.96 1it1 s ASP 42 CO 0.36 -2.72 3.07 -1.22 0.21 0.00 0.00 175.17 174.87 1it1 n TYR 43 N 14.81 0.35 -4.54 4.23 4.01 -1.26 -4.66 117.16 130.10 1it1 n TYR 43 Ca 0.31 -1.50 -0.25 0.00 -0.16 0.00 0.00 57.90 56.30 1it1 n TYR 43 Cb 0.54 -1.30 -0.10 0.00 -0.31 0.00 0.00 39.34 38.16 1it1 n TYR 43 CO 0.00 0.00 0.00 1.14 -0.46 0.00 0.00 176.86 177.54 1it1 s GLN 44 N 0.20 1.83 0.18 -0.72 -2.07 -1.26 -5.02 119.66 112.80 1it1 s GLN 44 Ca 0.50 -2.05 -0.29 0.00 -1.82 0.00 0.00 55.36 51.69 1it1 s GLN 44 Cb 0.26 -1.10 -0.17 0.00 -1.09 0.00 0.00 33.01 30.91 1it1 s GLN 44 CO -0.04 -0.21 0.57 0.36 -1.32 0.00 0.00 175.29 174.66 1it1 n LYS 45 N -0.85 0.02 -0.32 9.60 2.85 -1.26 -4.80 118.16 123.40 1it1 n LYS 45 Ca -0.05 0.01 0.01 0.00 -1.05 0.00 0.00 58.31 57.22 1it1 n LYS 45 Cb 0.67 -1.06 0.15 0.00 -0.65 0.00 0.00 35.03 34.14 1it1 n LYS 45 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1it1 n ALA 47 N -2.36 6.01 -0.96 0.00 0.00 -1.26 -2.23 120.51 119.72 1it1 n ALA 47 Ca 0.13 -4.42 -0.01 0.00 0.00 0.00 0.00 53.44 49.14 1it1 n ALA 47 Cb 0.18 -1.84 0.01 0.00 0.00 0.00 0.00 19.45 17.80 1it1 n ALA 47 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.50 179.91 1it1 n THR 48 N -0.28 0.00 0.21 0.00 -1.04 -1.06 -4.36 114.28 107.76 1it1 n THR 48 Ca 0.47 0.00 0.09 0.00 -2.04 0.00 0.00 64.05 62.57 1it1 n THR 48 Cb 0.29 -0.04 0.43 0.00 -1.82 0.00 0.00 70.33 69.20 1it1 n THR 48 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1it1 h ALA 49 N -1.54 1.02 -0.47 2.41 0.00 -1.96 -3.25 119.26 115.46 1it1 h ALA 49 Ca -0.01 -0.23 -0.32 0.00 0.00 0.00 0.00 54.91 54.35 1it1 h ALA 49 Cb 0.05 -0.04 -0.39 0.00 0.00 0.00 0.00 17.79 17.40 1it1 h ALA 49 CO 0.01 0.32 -1.01 0.41 0.00 0.00 0.00 179.25 178.98 1it1 n GLY 50 N 0.17 3.14 0.00 0.00 0.00 -1.26 -4.89 105.19 102.35 1it1 n GLY 50 Ca 0.00 -1.51 0.00 0.00 0.00 0.00 0.00 46.02 44.51 1it1 n GLY 50 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1it1 n HIS 52 N 0.00 0.99 -1.16 0.00 8.25 -0.95 -4.35 115.22 118.01 1it1 n HIS 52 Ca 0.00 -2.05 -0.01 0.00 -0.26 0.00 0.00 57.72 55.40 1it1 n HIS 52 Cb 0.00 -1.87 0.25 0.00 1.12 0.00 0.00 29.99 29.49 1it1 n HIS 52 CO 0.00 0.00 0.00 -0.40 0.64 0.00 0.00 176.34 176.58 1it1 n ASP 53 N 3.06 3.72 -4.57 0.41 5.75 -1.20 -3.48 116.55 120.25 1it1 n ASP 53 Ca 0.54 -3.33 -0.42 0.00 -0.01 0.00 0.00 54.79 51.57 1it1 n ASP 53 Cb 0.56 -0.64 -0.03 0.00 -1.03 0.00 0.00 41.12 39.98 1it1 n ASP 53 CO 0.00 0.00 0.00 0.21 -0.11 0.00 0.00 177.20 177.30 1it1 s ASN 54 N -1.84 6.34 0.00 -1.12 2.47 -1.21 -4.84 114.94 114.74 1it1 s ASN 54 Ca 0.47 0.01 0.00 0.00 0.42 0.00 0.00 52.86 53.76 1it1 s ASN 54 Cb 0.40 -2.55 0.00 0.00 -1.45 0.00 0.00 41.25 37.64 1it1 s ASN 54 CO 0.08 -1.59 0.62 0.23 -3.72 0.00 0.00 177.10 172.71 1it1 n MET 55 N 8.68 0.96 0.17 0.43 2.81 -1.26 -3.47 117.12 125.44 1it1 n MET 55 Ca 0.08 0.00 0.13 0.00 -1.81 0.00 0.00 57.70 56.10 1it1 n MET 55 Cb 0.49 -1.34 0.31 0.00 -0.71 0.00 0.00 33.22 31.97 1it1 n MET 55 CO 0.00 0.00 0.00 0.22 1.51 0.00 0.00 175.97 177.70 1it1 h ASP 56 N 0.03 0.00 -0.82 7.83 1.82 -2.00 -3.46 116.42 119.82 1it1 h ASP 56 Ca 0.00 0.00 -0.24 0.00 -0.39 0.00 0.00 57.03 56.40 1it1 h ASP 56 Cb 0.34 0.00 -0.09 0.00 0.68 0.00 0.00 39.33 40.26 1it1 h ASP 56 CO 0.00 0.00 -0.22 0.29 -1.61 0.00 0.00 179.24 177.70 1it1 n LYS 57 N -2.69 -1.57 0.00 0.28 5.02 -1.23 -4.63 118.16 113.35 1it1 n LYS 57 Ca 0.05 0.81 0.00 0.00 -2.02 0.00 0.00 58.31 57.15 1it1 n LYS 57 Cb 0.47 -5.07 0.00 0.00 -0.02 0.00 0.00 35.03 30.41 1it1 n LYS 57 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 1it1 n LYS 58 N -1.20 2.94 -1.53 1.97 4.76 -1.26 -4.85 118.16 118.98 1it1 n LYS 58 Ca -0.12 0.00 -0.44 0.00 -2.87 0.00 0.00 58.31 54.89 1it1 n LYS 58 Cb 0.51 -0.72 -0.05 0.00 -1.84 0.00 0.00 35.03 32.93 1it1 n LYS 58 CO 0.00 0.00 0.00 -3.47 -1.37 0.00 0.00 177.40 172.56 1it1 n ASP 59 N -0.79 2.42 -1.28 4.39 -0.08 -1.26 -4.78 116.55 115.17 1it1 n ASP 59 Ca 0.00 0.08 -0.01 0.00 -1.51 0.00 0.00 54.79 53.34 1it1 n ASP 59 Cb 0.06 -1.42 0.16 0.00 2.34 0.00 0.00 41.12 42.25 1it1 n ASP 59 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 1it1 n LYS 60 N 8.63 2.43 -0.49 -0.67 4.76 -1.26 -3.96 118.16 127.59 1it1 n LYS 60 Ca 0.38 -1.44 0.00 0.00 -2.87 0.00 0.00 58.31 54.38 1it1 n LYS 60 Cb 0.37 -1.76 0.00 0.00 -1.84 0.00 0.00 35.03 31.80 1it1 n LYS 60 CO 0.00 0.00 0.00 0.45 -1.37 0.00 0.00 177.40 176.48 1it1 n SER 61 N 0.12 0.00 -1.20 4.39 2.88 -1.26 -4.97 113.62 113.57 1it1 n SER 61 Ca 0.18 -0.55 0.01 0.00 -1.33 0.00 0.00 58.87 57.17 1it1 n SER 61 Cb 0.80 0.00 0.17 0.00 -0.75 0.00 0.00 64.21 64.44 1it1 n SER 61 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1it1 n ALA 62 N -3.00 3.26 0.00 -1.46 0.00 -1.26 -3.79 120.51 114.26 1it1 n ALA 62 Ca 0.00 -0.95 0.00 0.00 0.00 0.00 0.00 53.44 52.49 1it1 n ALA 62 Cb 0.00 -1.08 0.00 0.00 0.00 0.00 0.00 19.45 18.37 1it1 n ALA 62 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 1it1 n LYS 63 N 0.21 3.21 -2.76 0.00 4.81 -1.26 -4.75 118.16 117.61 1it1 n LYS 63 Ca 0.15 0.00 -0.42 0.00 -0.87 0.00 0.00 58.31 57.17 1it1 n LYS 63 Cb 0.74 -0.59 -0.03 0.00 0.02 0.00 0.00 35.03 35.17 1it1 n LYS 63 CO 0.00 0.00 0.00 0.20 1.17 0.00 0.00 177.40 178.77 1it1 s GLY 64 N -0.99 2.04 0.08 3.14 0.00 -1.25 -3.22 107.32 107.13 1it1 s GLY 64 Ca 0.00 0.17 -0.25 0.00 0.00 0.00 0.00 44.72 44.64 1it1 s GLY 64 CO 0.00 1.91 1.41 -1.82 0.00 0.00 0.00 173.10 174.60 1it1 h TYR 65 N 7.32 -1.17 -0.44 1.90 3.20 -1.63 -2.89 116.97 123.27 1it1 h TYR 65 Ca -0.26 0.04 0.04 0.00 3.14 0.00 0.00 58.73 61.68 1it1 h TYR 65 Cb 1.11 0.51 -0.06 0.00 1.54 0.00 0.00 36.73 39.84 1it1 h TYR 65 CO 0.73 -0.43 -0.28 -0.92 -1.64 0.00 0.00 178.16 175.62 1it1 h TYR 66 N -0.50 -0.90 0.00 -3.82 5.03 -1.88 -1.38 116.97 113.52 1it1 h TYR 66 Ca 0.01 0.06 0.00 0.00 2.58 0.00 0.00 58.73 61.38 1it1 h TYR 66 Cb 0.54 0.45 0.00 0.00 1.55 0.00 0.00 36.73 39.27 1it1 h TYR 66 CO -0.47 -0.19 0.00 1.58 -1.32 0.00 0.00 178.16 177.76 1it1 n HIS 67 N -4.07 0.00 0.05 -3.82 -0.00 -1.10 0.14 115.22 106.42 1it1 n HIS 67 Ca 0.01 0.00 0.19 0.00 0.46 0.00 0.00 57.72 58.38 1it1 n HIS 67 Cb 0.13 0.00 0.51 0.00 -0.12 0.00 0.00 29.99 30.51 1it1 n HIS 67 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 1it1 h ALA 68 N -1.99 2.32 0.05 1.57 0.00 -1.45 1.09 119.26 120.84 1it1 h ALA 68 Ca 0.00 -0.02 -0.32 0.00 0.00 0.00 0.00 54.91 54.57 1it1 h ALA 68 Cb 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 17.79 17.79 1it1 h ALA 68 CO 0.00 -1.10 -1.85 -1.33 0.00 0.00 0.00 179.25 174.97 1it1 n MET 69 N -3.19 0.68 -0.00 0.00 2.00 0.13 -3.16 117.12 113.58 1it1 n MET 69 Ca 0.11 0.28 0.05 0.00 0.00 0.00 0.00 57.70 58.14 1it1 n MET 69 Cb 1.01 -1.75 -0.06 0.00 0.00 0.00 0.00 33.22 32.42 1it1 n MET 69 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 175.97 176.69 1it1 n HIS 70 N -3.21 0.00 -2.16 2.03 -0.00 0.38 -0.11 115.22 112.15 1it1 n HIS 70 Ca -0.23 0.00 -0.29 0.00 -0.00 0.00 0.00 57.72 57.20 1it1 n HIS 70 Cb 1.05 -0.02 0.03 0.00 -0.00 0.00 0.00 29.99 31.05 1it1 n HIS 70 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 1it1 s ASP 71 N -2.13 5.77 0.04 0.41 1.11 0.35 -4.57 116.67 117.64 1it1 s ASP 71 Ca 0.03 1.02 -0.04 0.00 0.18 0.00 0.00 52.55 53.75 1it1 s ASP 71 Cb 0.08 -2.01 -0.01 0.00 1.07 0.00 0.00 42.92 42.05 1it1 s ASP 71 CO 0.45 -1.05 -0.07 0.29 1.18 0.00 0.00 175.17 175.97 1it1 n LYS 72 N -2.71 0.11 -0.47 8.23 4.01 -1.26 -2.98 118.16 123.08 1it1 n LYS 72 Ca 0.05 0.04 -0.14 0.00 -0.51 0.00 0.00 58.31 57.75 1it1 n LYS 72 Cb 0.56 -0.69 -0.01 0.00 -0.51 0.00 0.00 35.03 34.39 1it1 n LYS 72 CO 0.00 0.00 0.00 0.41 -1.11 0.00 0.00 177.40 176.70 1it1 n GLY 73 N 3.08 2.60 3.89 0.72 0.00 -1.26 -4.52 105.19 109.69 1it1 n GLY 73 Ca -0.03 -0.54 -0.21 0.00 0.00 0.00 0.00 46.02 45.24 1it1 n GLY 73 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1it1 s THR 74 N 3.98 4.29 0.48 2.61 -4.23 -1.26 -4.95 115.64 116.56 1it1 s THR 74 Ca 0.25 -1.23 0.41 0.00 -1.18 0.00 0.00 61.69 59.94 1it1 s THR 74 Cb 0.07 -3.44 0.61 0.00 1.34 0.00 0.00 72.50 71.08 1it1 s THR 74 CO -0.02 -0.26 1.49 1.17 -0.54 0.00 0.00 174.62 176.45 1it1 n LYS 75 N -1.37 -0.01 -4.23 3.99 3.00 -1.26 -4.48 118.16 113.79 1it1 n LYS 75 Ca -0.05 1.10 -0.16 0.00 -0.00 0.00 0.00 58.31 59.20 1it1 n LYS 75 Cb 0.58 -2.37 -0.08 0.00 0.00 0.00 0.00 35.03 33.16 1it1 n LYS 75 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.40 177.34 1it1 s PHE 76 N -4.93 1.48 -0.23 5.64 0.08 -1.26 -5.09 117.98 113.67 1it1 s PHE 76 Ca -0.06 -1.52 -0.29 0.00 0.12 0.00 0.00 56.93 55.18 1it1 s PHE 76 Cb 0.27 -0.59 -0.02 0.00 -0.57 0.00 0.00 43.02 42.11 1it1 s PHE 76 CO 0.82 -0.83 1.54 -1.59 -0.10 0.00 0.00 175.22 175.07 1it1 s LYS 77 N -3.65 3.85 1.01 0.44 -2.85 -1.26 -4.90 119.74 112.38 1it1 s LYS 77 Ca 0.39 1.60 -0.17 0.00 -1.00 0.00 0.00 55.97 56.79 1it1 s LYS 77 Cb 0.03 -3.99 0.22 0.00 -2.06 0.00 0.00 37.83 32.04 1it1 s LYS 77 CO 0.22 -1.22 1.32 -1.54 0.10 0.00 0.00 175.35 174.23 1it1 s SER 78 N 3.82 2.72 0.02 0.03 1.04 -1.26 -4.62 113.70 115.44 1it1 s SER 78 Ca 0.68 0.24 -0.11 0.00 0.48 0.00 0.00 55.95 57.23 1it1 s SER 78 Cb -0.23 -0.24 -0.06 0.00 0.10 0.00 0.00 66.02 65.59 1it1 s SER 78 CO 0.27 -2.98 1.17 0.00 0.98 0.00 0.00 173.24 172.68 1it1 h VAL 80 N -0.39 0.82 -0.32 0.00 2.07 -0.78 -0.97 116.25 116.68 1it1 h VAL 80 Ca -0.04 -1.20 -0.09 0.00 0.82 0.00 0.00 66.70 66.19 1it1 h VAL 80 Cb 0.30 1.74 -0.01 0.00 -1.52 0.00 0.00 31.29 31.80 1it1 h VAL 80 CO 0.06 0.29 -0.14 1.23 0.02 0.00 0.00 177.57 179.03 1it1 h GLY 81 N 1.65 0.71 2.00 2.17 0.00 -1.42 0.92 103.07 109.11 1it1 h GLY 81 Ca -0.00 -0.63 -0.04 0.00 0.00 0.00 0.00 47.33 46.66 1it1 h GLY 81 CO 0.04 0.57 -0.20 0.00 0.00 0.00 0.00 176.54 176.95 1it1 h HIS 83 N 0.00 -0.27 -0.38 0.00 3.86 -0.80 1.49 115.15 119.05 1it1 h HIS 83 Ca -0.00 -0.01 0.11 0.00 -1.16 0.00 0.00 60.37 59.31 1it1 h HIS 83 Cb 0.97 0.09 -0.02 0.00 1.06 0.00 0.00 27.41 29.51 1it1 h HIS 83 CO 0.00 0.04 0.44 1.25 0.86 0.00 0.00 177.93 180.53 1it1 h LEU 84 N -0.98 0.00 0.00 2.43 6.46 -0.89 -0.46 115.31 121.87 1it1 h LEU 84 Ca -0.03 0.00 -0.28 0.00 -0.12 0.00 0.00 57.88 57.45 1it1 h LEU 84 Cb 0.44 0.00 -0.04 0.00 -0.73 0.00 0.00 40.66 40.33 1it1 h LEU 84 CO 0.05 0.00 -1.59 -0.62 -0.62 0.00 0.00 178.44 175.66 1it1 n GLU 85 N -3.64 0.56 0.33 1.25 1.02 -1.17 -3.51 120.64 115.48 1it1 n GLU 85 Ca 0.07 0.46 0.14 0.00 -0.02 0.00 0.00 57.16 57.81 1it1 n GLU 85 Cb 0.61 -1.65 0.77 0.00 -0.02 0.00 0.00 31.44 31.15 1it1 n GLU 85 CO 0.00 0.00 0.00 1.15 1.18 0.00 0.00 177.13 179.46 1it1 h THR 86 N -1.00 0.00 0.11 2.62 2.02 0.27 0.22 112.91 117.14 1it1 h THR 86 Ca -0.42 0.00 -0.32 0.00 0.77 0.00 0.00 66.41 66.44 1it1 h THR 86 Cb 1.32 0.62 -0.01 0.00 -1.74 0.00 0.00 68.15 68.34 1it1 h THR 86 CO -0.25 0.00 -1.68 0.00 0.37 0.00 0.00 175.52 173.96 1it1 h ALA 87 N 1.27 0.37 -0.97 6.16 0.00 -1.24 -3.49 119.26 121.36 1it1 h ALA 87 Ca 0.00 -1.23 0.00 0.00 0.00 0.00 0.00 54.91 53.68 1it1 h ALA 87 Cb 0.73 0.42 0.00 0.00 0.00 0.00 0.00 17.79 18.93 1it1 h ALA 87 CO 0.00 1.24 0.00 0.41 0.00 0.00 0.00 179.25 180.90 1it1 n GLY 88 N 1.74 3.58 2.57 0.00 0.00 0.76 -2.24 105.19 111.59 1it1 n GLY 88 Ca -0.20 -0.10 -0.32 0.00 0.00 0.00 0.00 46.02 45.39 1it1 n GLY 88 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1it1 n ALA 89 N 12.00 6.32 -3.90 4.61 0.00 -1.26 -4.75 120.51 133.53 1it1 n ALA 89 Ca 0.00 -3.38 -0.28 0.00 0.00 0.00 0.00 53.44 49.78 1it1 n ALA 89 Cb 0.00 -1.95 -0.12 0.00 0.00 0.00 0.00 19.45 17.38 1it1 n ALA 89 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1it1 s ASP 90 N -0.57 4.83 0.57 0.00 -1.08 -0.95 -4.92 116.67 114.55 1it1 s ASP 90 Ca 0.54 -3.86 0.29 0.00 -0.52 0.00 0.00 52.55 49.01 1it1 s ASP 90 Cb 0.41 -1.64 1.01 0.00 -1.46 0.00 0.00 42.92 41.24 1it1 s ASP 90 CO -0.24 -0.08 1.28 0.00 0.52 0.00 0.00 175.17 176.64 1it1 n ALA 91 N 1.97 1.11 0.05 3.66 0.00 -1.26 0.32 120.51 126.35 1it1 n ALA 91 Ca 0.20 0.38 -0.20 0.00 0.00 0.00 0.00 53.44 53.81 1it1 n ALA 91 Cb 0.35 -0.66 -0.11 0.00 0.00 0.00 0.00 19.45 19.03 1it1 n ALA 91 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1it1 h ALA 92 N 0.58 0.11 0.00 0.00 0.00 -1.95 -2.45 119.26 115.54 1it1 h ALA 92 Ca 0.55 -0.70 -0.07 0.00 0.00 0.00 0.00 54.91 54.69 1it1 h ALA 92 Cb 2.95 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 20.80 1it1 h ALA 92 CO -0.01 0.67 -0.31 0.87 0.00 0.00 0.00 179.25 180.47 1it1 h LYS 93 N 0.36 0.00 0.00 0.00 1.57 0.48 -2.40 116.57 116.58 1it1 h LYS 93 Ca -0.14 0.00 -0.08 0.00 -1.87 0.00 0.00 60.65 58.57 1it1 h LYS 93 Cb 1.71 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 34.01 1it1 h LYS 93 CO 0.21 0.31 -0.37 0.87 -0.57 0.00 0.00 179.45 179.90 1it1 h LYS 94 N 0.00 0.00 0.00 3.15 1.57 -0.76 0.12 116.57 120.65 1it1 h LYS 94 Ca -0.00 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.77 1it1 h LYS 94 Cb 0.97 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.27 1it1 h LYS 94 CO 0.04 0.37 -0.81 1.57 -0.57 0.00 0.00 179.45 180.06 1it1 h LYS 95 N 0.00 0.00 0.05 3.15 2.10 -1.20 -0.85 116.57 119.82 1it1 h LYS 95 Ca -0.00 0.00 -0.36 0.00 -2.00 0.00 0.00 60.65 58.28 1it1 h LYS 95 Cb 1.16 0.00 -0.04 0.00 -0.90 0.00 0.00 32.23 32.45 1it1 h LYS 95 CO 0.05 0.01 -2.08 -0.85 -2.00 0.00 0.00 179.45 174.57 1it1 n GLU 96 N -2.77 0.67 -0.01 0.07 0.28 -0.93 -2.43 120.64 115.53 1it1 n GLU 96 Ca 0.01 0.29 -0.01 0.00 -0.16 0.00 0.00 57.16 57.29 1it1 n GLU 96 Cb 0.55 -1.63 -0.00 0.00 1.43 0.00 0.00 31.44 31.79 1it1 n GLU 96 CO 0.00 0.00 0.00 -0.07 -0.16 0.00 0.00 177.13 176.90 1it1 h LEU 97 N -0.31 -0.06 -0.36 -1.84 3.38 -0.93 0.25 115.31 115.44 1it1 h LEU 97 Ca -0.50 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.47 1it1 h LEU 97 Cb 1.80 0.01 0.00 0.00 0.09 0.00 0.00 40.66 42.56 1it1 h LEU 97 CO -0.10 0.32 -0.35 0.35 0.09 0.00 0.00 178.44 178.75 1it1 n THR 98 N -4.19 0.00 -1.67 0.22 -2.24 -1.06 -4.75 114.28 100.59 1it1 n THR 98 Ca -0.01 -0.09 -0.46 0.00 -2.27 0.00 0.00 64.05 61.22 1it1 n THR 98 Cb 0.03 0.40 -0.04 0.00 -2.10 0.00 0.00 70.33 68.61 1it1 n THR 98 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1it1 n GLY 99 N 1.39 1.57 0.05 3.38 0.00 -0.35 -4.88 105.19 106.36 1it1 n GLY 99 Ca 0.10 0.85 -0.00 0.00 0.00 0.00 0.00 46.02 46.97 1it1 n GLY 99 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1it1 n LYS 101 N -4.72 4.61 -2.50 0.00 3.00 -1.26 -4.22 118.16 113.07 1it1 n LYS 101 Ca -0.00 -3.11 -0.02 0.00 -0.00 0.00 0.00 58.31 55.17 1it1 n LYS 101 Cb 0.01 -2.19 0.11 0.00 0.00 0.00 0.00 35.03 32.96 1it1 n LYS 101 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1it1 n GLY 102 N 0.58 1.88 0.00 3.14 0.00 -1.26 -5.01 105.19 104.52 1it1 n GLY 102 Ca 0.27 -0.15 0.00 0.00 0.00 0.00 0.00 46.02 46.14 1it1 n GLY 102 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1it1 n SER 103 N -1.40 0.00 -0.05 1.61 3.41 -1.02 -4.40 113.62 111.76 1it1 n SER 103 Ca -0.19 0.00 -0.01 0.00 -0.26 0.00 0.00 58.87 58.42 1it1 n SER 103 Cb 0.86 0.00 -0.15 0.00 -0.26 0.00 0.00 64.21 64.66 1it1 n SER 103 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 1it1 n LYS 104 N 0.00 0.83 0.15 4.33 4.76 0.08 -4.19 118.16 124.11 1it1 n LYS 104 Ca 0.00 -0.09 0.03 0.00 -2.87 0.00 0.00 58.31 55.38 1it1 n LYS 104 Cb 0.00 -1.47 0.05 0.00 -1.84 0.00 0.00 35.03 31.78 1it1 n LYS 104 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1it1 n HIS 106 N -3.24 3.01 0.00 0.00 8.25 -1.26 -4.52 115.22 117.45 1it1 n HIS 106 Ca 0.02 -3.69 0.00 0.00 -0.26 0.00 0.00 57.72 53.79 1it1 n HIS 106 Cb 0.71 -0.38 0.00 0.00 1.12 0.00 0.00 29.99 31.44 1it1 n HIS 106 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43