#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 3.79 -0.83 0.00 0.04 -1.26 -4.99 135.00 131.75 1it1 s PRO 2 Ca 0.00 1.54 -0.09 0.00 0.04 0.00 0.00 61.00 62.49 1it1 s PRO 2 Cb 0.00 -2.25 0.21 0.00 0.04 0.00 0.00 34.50 32.50 1it1 s PRO 2 CO 0.00 -0.47 0.74 0.15 0.04 0.00 0.00 177.00 177.46 1it1 s LYS 3 N -2.95 3.39 0.15 4.56 1.02 -1.26 -5.04 119.74 119.61 1it1 s LYS 3 Ca 0.65 -2.72 -0.31 0.00 0.02 0.00 0.00 55.97 53.62 1it1 s LYS 3 Cb -0.22 -4.20 -0.17 0.00 -0.52 0.00 0.00 37.83 32.71 1it1 s LYS 3 CO 0.26 -1.25 0.65 0.00 -0.92 0.00 0.00 175.35 174.09 1it1 n ALA 4 N 3.42 -3.05 -1.52 5.17 0.00 -1.26 -4.88 120.51 118.39 1it1 n ALA 4 Ca 0.15 0.47 -0.31 0.00 0.00 0.00 0.00 53.44 53.75 1it1 n ALA 4 Cb 0.42 -1.62 0.06 0.00 0.00 0.00 0.00 19.45 18.31 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 -0.73 2.71 1.20 0.00 0.04 -1.26 -5.02 135.00 131.95 1it1 s PRO 5 Ca 0.70 0.95 -0.18 0.00 0.04 0.00 0.00 61.00 62.51 1it1 s PRO 5 Cb -1.00 -1.97 0.24 0.00 0.04 0.00 0.00 34.50 31.82 1it1 s PRO 5 CO 0.55 -1.26 0.52 0.00 0.04 0.00 0.00 177.00 176.86 1it1 n ALA 6 N -3.23 -3.12 -2.15 8.56 0.00 -1.26 -4.72 120.51 114.59 1it1 n ALA 6 Ca 0.08 -1.40 -0.28 0.00 0.00 0.00 0.00 53.44 51.83 1it1 n ALA 6 Cb 0.54 -1.37 0.01 0.00 0.00 0.00 0.00 19.45 18.62 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 -2.34 6.12 0.00 0.00 1.01 -1.26 -4.38 116.67 115.81 1it1 s ASP 7 Ca 0.54 0.99 0.00 0.00 0.71 0.00 0.00 52.55 54.79 1it1 s ASP 7 Cb -0.12 -2.18 0.00 0.00 1.01 0.00 0.00 42.92 41.63 1it1 s ASP 7 CO 0.51 -0.74 0.00 0.61 0.21 0.00 0.00 175.17 175.77 1it1 n GLY 8 N -2.43 0.96 3.72 0.21 0.00 -1.18 -4.92 105.19 101.55 1it1 n GLY 8 Ca 0.02 -0.05 -0.42 0.00 0.00 0.00 0.00 46.02 45.57 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 -0.37 0.99 0.20 -0.66 -4.66 118.68 118.55 1it1 s LEU 9 Ca 0.00 2.68 -0.12 0.00 0.69 0.00 0.00 54.13 57.39 1it1 s LEU 9 Cb 0.00 -3.60 0.02 0.00 -0.43 0.00 0.00 46.19 42.18 1it1 s LEU 9 CO 0.00 -0.84 0.22 -0.54 -0.29 0.00 0.00 176.35 174.90 1it1 s LYS 10 N 0.91 2.97 -0.82 1.98 1.02 -1.26 0.33 119.74 124.87 1it1 s LYS 10 Ca 0.69 -0.99 -0.22 0.00 0.02 0.00 0.00 55.97 55.48 1it1 s LYS 10 Cb -0.45 -3.77 0.09 0.00 -0.52 0.00 0.00 37.83 33.18 1it1 s LYS 10 CO 0.33 -0.65 1.13 1.41 -0.92 0.00 0.00 175.35 176.65 1it1 s MET 11 N 1.60 3.37 -0.32 1.68 1.75 0.25 -4.82 119.30 122.81 1it1 s MET 11 Ca 0.03 -1.17 0.10 0.00 -1.25 0.00 0.00 55.69 53.40 1it1 s MET 11 Cb -0.19 -4.66 0.70 0.00 2.84 0.00 0.00 34.83 33.52 1it1 s MET 11 CO 0.08 -1.89 1.75 -0.40 -0.65 0.00 0.00 175.02 173.90 1it1 n ASP 12 N 7.60 4.41 -0.14 1.11 5.68 -1.26 -1.00 116.55 132.95 1it1 n ASP 12 Ca 0.13 -3.30 0.24 0.00 -0.50 0.00 0.00 54.79 51.36 1it1 n ASP 12 Cb 0.48 -0.72 0.67 0.00 -1.14 0.00 0.00 41.12 40.40 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 2.26 0.09 -5.43 0.11 1.79 -1.91 -3.42 116.57 110.06 1it1 h LYS 13 Ca 0.27 -0.01 -0.65 0.00 -2.18 0.00 0.00 60.65 58.08 1it1 h LYS 13 Cb 2.23 -0.02 -0.11 0.00 -1.58 0.00 0.00 32.23 32.75 1it1 h LYS 13 CO 0.69 0.06 -0.47 0.95 -1.08 0.00 0.00 179.45 179.60 1it1 s THR 14 N -5.08 1.37 0.48 -0.16 -4.23 -1.26 -4.93 115.64 101.82 1it1 s THR 14 Ca -0.06 -1.86 0.35 0.00 -1.18 0.00 0.00 61.69 58.94 1it1 s THR 14 Cb 0.21 -2.23 0.37 0.00 1.34 0.00 0.00 72.50 72.19 1it1 s THR 14 CO 0.76 0.00 2.19 0.11 -0.54 0.00 0.00 174.62 177.14 1it1 h LYS 15 N 1.23 0.00 -3.51 3.99 1.57 -1.97 -3.28 116.57 114.61 1it1 h LYS 15 Ca -0.42 0.00 -0.76 0.00 -1.87 0.00 0.00 60.65 57.60 1it1 h LYS 15 Cb 1.31 0.00 -0.31 0.00 0.08 0.00 0.00 32.23 33.31 1it1 h LYS 15 CO 0.70 0.04 0.19 -0.65 -0.57 0.00 0.00 179.45 179.16 1it1 s GLN 16 N -4.17 3.74 0.06 3.15 -0.21 -1.26 -5.03 119.66 115.94 1it1 s GLN 16 Ca -0.03 -3.13 -0.31 0.00 0.02 0.00 0.00 55.36 51.91 1it1 s GLN 16 Cb 0.13 -4.30 -0.07 0.00 1.00 0.00 0.00 33.01 29.77 1it1 s GLN 16 CO 0.51 -1.25 1.52 -1.25 -2.12 0.00 0.00 175.29 172.71 1it1 s PRO 17 N -1.09 4.24 -0.11 2.91 0.04 -1.24 -4.89 135.00 134.86 1it1 s PRO 17 Ca 0.28 2.17 -0.01 0.00 0.04 0.00 0.00 61.00 63.48 1it1 s PRO 17 Cb -0.10 -3.51 -0.02 0.00 0.04 0.00 0.00 34.50 30.91 1it1 s PRO 17 CO -0.09 -0.63 -0.08 0.08 0.04 0.00 0.00 177.00 176.32 1it1 s VAL 18 N 2.26 3.56 -0.15 -0.36 1.01 -0.17 -4.83 120.40 121.71 1it1 s VAL 18 Ca 0.69 -0.50 -0.24 0.00 0.00 0.00 0.00 61.98 61.93 1it1 s VAL 18 Cb -0.37 -2.50 -0.02 0.00 0.00 0.00 0.00 36.38 33.49 1it1 s VAL 18 CO 0.30 0.54 0.75 -0.69 0.00 0.00 0.00 175.10 176.00 1it1 s VAL 19 N -0.13 4.95 -0.33 2.92 1.01 -1.25 0.86 120.40 128.44 1it1 s VAL 19 Ca 0.01 1.48 -0.11 0.00 0.00 0.00 0.00 61.98 63.36 1it1 s VAL 19 Cb -0.13 -4.07 -0.01 0.00 0.00 0.00 0.00 36.38 32.17 1it1 s VAL 19 CO 0.03 0.10 0.20 0.12 0.00 0.00 0.00 175.10 175.55 1it1 s PHE 20 N 1.76 3.21 -0.68 5.22 5.36 1.01 -4.81 117.98 129.05 1it1 s PHE 20 Ca 0.36 -0.38 -0.19 0.00 -0.96 0.00 0.00 56.93 55.76 1it1 s PHE 20 Cb -0.17 -2.42 0.12 0.00 -0.34 0.00 0.00 43.02 40.21 1it1 s PHE 20 CO 0.13 -0.40 0.81 -0.80 -1.46 0.00 0.00 175.22 173.49 1it1 s ASN 21 N 1.67 6.31 0.45 6.13 0.02 -1.26 -1.65 114.94 126.62 1it1 s ASN 21 Ca 0.05 -1.62 0.25 0.00 -1.02 0.00 0.00 52.86 50.52 1it1 s ASN 21 Cb -0.17 -2.32 1.26 0.00 0.02 0.00 0.00 41.25 40.04 1it1 s ASN 21 CO 0.09 -1.09 1.80 0.45 0.02 0.00 0.00 177.10 178.37 1it1 h HIS 22 N 9.02 0.40 -0.98 2.20 3.86 -1.84 0.31 115.15 128.12 1it1 h HIS 22 Ca -0.18 0.01 0.21 0.00 -1.16 0.00 0.00 60.37 59.26 1it1 h HIS 22 Cb 1.07 -0.12 -0.12 0.00 1.06 0.00 0.00 27.41 29.31 1it1 h HIS 22 CO 0.92 0.04 0.57 0.66 0.86 0.00 0.00 177.93 180.98 1it1 h SER 23 N 0.25 0.67 0.45 2.45 4.64 -1.89 3.17 113.55 123.28 1it1 h SER 23 Ca 0.56 0.12 0.00 0.00 -0.47 0.00 0.00 61.79 62.00 1it1 h SER 23 Cb 1.71 0.01 0.00 0.00 -0.31 0.00 0.00 62.40 63.81 1it1 h SER 23 CO -0.18 0.17 0.00 0.41 -0.87 0.00 0.00 176.83 176.36 1it1 n THR 24 N -4.86 0.21 -0.03 2.95 -1.04 0.11 -3.11 114.28 108.51 1it1 n THR 24 Ca 0.24 0.05 0.00 0.00 -2.04 0.00 0.00 64.05 62.30 1it1 n THR 24 Cb 0.64 -0.65 0.00 0.00 -1.82 0.00 0.00 70.33 68.51 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 -1.28 0.00 0.14 -1.42 8.25 0.60 -4.67 115.22 116.84 1it1 n HIS 25 Ca 0.12 0.00 0.18 0.00 -0.26 0.00 0.00 57.72 57.76 1it1 n HIS 25 Cb 0.19 0.00 0.63 0.00 1.12 0.00 0.00 29.99 31.94 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 -0.02 -0.41 2.10 0.49 2.32 116.57 121.05 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 0.02 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.35 1it1 h LYS 26 CO 0.00 0.00 -0.14 0.00 -2.00 0.00 0.00 179.45 177.31 1it1 n ALA 27 N -2.10 2.84 -1.95 0.07 0.00 -1.26 -4.91 120.51 113.20 1it1 n ALA 27 Ca 0.07 -0.51 -0.27 0.00 0.00 0.00 0.00 53.44 52.73 1it1 n ALA 27 Cb 0.75 -1.03 0.13 0.00 0.00 0.00 0.00 19.45 19.30 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 -2.21 2.10 -0.54 0.00 1.01 0.78 -5.00 120.40 116.55 1it1 s VAL 28 Ca 0.29 -0.23 -0.22 0.00 0.00 0.00 0.00 61.98 61.83 1it1 s VAL 28 Cb 0.20 -2.87 0.05 0.00 0.00 0.00 0.00 36.38 33.76 1it1 s VAL 28 CO 0.41 0.00 0.81 -0.54 0.00 0.00 0.00 175.10 175.78 1it1 s LYS 29 N -5.51 3.22 0.62 2.72 3.01 -1.26 -4.86 119.74 117.68 1it1 s LYS 29 Ca 0.68 -0.58 0.23 0.00 -1.01 0.00 0.00 55.97 55.28 1it1 s LYS 29 Cb -0.06 -4.09 1.02 0.00 -1.01 0.00 0.00 37.83 33.69 1it1 s LYS 29 CO 0.48 -1.40 1.52 0.00 0.51 0.00 0.00 175.35 176.46 1it1 h GLY 31 N 0.00 0.00 2.00 0.00 0.00 -1.89 -0.28 103.07 102.90 1it1 h GLY 31 Ca 0.24 0.00 -0.18 0.00 0.00 0.00 0.00 47.33 47.39 1it1 h GLY 31 CO -0.00 0.00 -0.85 -1.80 0.00 0.00 0.00 176.54 173.88 1it1 h ASP 32 N 0.00 0.00 0.00 0.19 1.82 0.54 -1.31 116.42 117.66 1it1 h ASP 32 Ca 0.00 0.00 -0.13 0.00 -0.39 0.00 0.00 57.03 56.51 1it1 h ASP 32 Cb 0.76 0.00 -0.02 0.00 0.68 0.00 0.00 39.33 40.75 1it1 h ASP 32 CO 0.00 0.85 -1.32 0.00 -1.61 0.00 0.00 179.24 177.17 1it1 n HIS 34 N -4.43 1.40 -0.74 0.00 8.25 -0.12 -4.98 115.22 114.59 1it1 n HIS 34 Ca -0.24 -1.84 -0.28 0.00 -0.26 0.00 0.00 57.72 55.10 1it1 n HIS 34 Cb 0.58 -0.90 0.03 0.00 1.12 0.00 0.00 29.99 30.82 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 0.41 -2.40 -2.07 4.41 1.44 -0.50 -3.34 115.22 113.18 1it1 n HIS 35 Ca 0.27 0.24 -0.42 0.00 -2.01 0.00 0.00 57.72 55.80 1it1 n HIS 35 Cb 0.60 -1.04 -0.03 0.00 0.12 0.00 0.00 29.99 29.63 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 -1.48 4.25 -0.18 -1.40 0.04 -1.26 -3.40 135.00 131.57 1it1 s PRO 36 Ca 0.28 2.17 0.17 0.00 0.04 0.00 0.00 61.00 63.65 1it1 s PRO 36 Cb -0.02 -3.48 0.49 0.00 0.04 0.00 0.00 34.50 31.52 1it1 s PRO 36 CO 0.55 -0.61 1.38 0.28 0.04 0.00 0.00 177.00 178.63 1it1 n VAL 37 N 4.48 2.23 0.00 -0.36 0.31 0.35 -4.89 118.33 120.46 1it1 n VAL 37 Ca 0.14 -2.01 0.00 0.00 -0.01 0.00 0.00 64.34 62.46 1it1 n VAL 37 Cb 0.42 -0.26 0.00 0.00 -0.91 0.00 0.00 33.84 33.09 1it1 n VAL 37 CO 0.00 0.00 0.00 -3.20 -1.32 0.00 0.00 176.83 172.31 1it1 n ASN 38 N -0.72 0.00 -0.03 4.52 2.85 -1.26 -4.92 115.26 115.70 1it1 n ASN 38 Ca 0.21 0.00 0.01 0.00 -0.11 0.00 0.00 54.58 54.69 1it1 n ASN 38 Cb 0.86 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.88 1it1 n ASN 38 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 1it1 n GLY 39 N 0.00 -1.05 3.81 8.20 0.00 -1.26 -5.06 105.19 109.83 1it1 n GLY 39 Ca 0.00 -0.03 -0.09 0.00 0.00 0.00 0.00 46.02 45.91 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 -0.23 2.22 -0.34 1.61 -2.85 -1.26 -5.10 119.74 113.79 1it1 s LYS 40 Ca 0.01 -1.44 -0.20 0.00 -1.00 0.00 0.00 55.97 53.34 1it1 s LYS 40 Cb 0.01 0.62 -0.00 0.00 -2.06 0.00 0.00 37.83 36.39 1it1 s LYS 40 CO 0.02 -1.04 0.62 -1.21 0.10 0.00 0.00 175.35 173.83 1it1 s GLU 41 N -2.20 3.74 -0.36 1.78 2.02 -1.26 -0.49 118.70 121.92 1it1 s GLU 41 Ca 0.16 0.10 -0.27 0.00 0.02 0.00 0.00 54.97 54.98 1it1 s GLU 41 Cb -0.05 -3.79 -0.06 0.00 0.10 0.00 0.00 34.13 30.34 1it1 s GLU 41 CO 0.11 -0.68 2.32 -0.51 0.02 0.00 0.00 175.26 176.53 1it1 s ASP 42 N 1.75 4.92 -1.42 -0.19 1.11 -1.21 -4.81 116.67 116.81 1it1 s ASP 42 Ca 0.24 1.48 -0.09 0.00 0.18 0.00 0.00 52.55 54.36 1it1 s ASP 42 Cb -0.15 -2.51 -0.06 0.00 1.07 0.00 0.00 42.92 41.28 1it1 s ASP 42 CO 0.14 -2.44 2.89 -1.22 1.18 0.00 0.00 175.17 175.72 1it1 n TYR 43 N 13.91 2.26 -4.26 4.23 4.01 -1.26 -4.71 117.16 131.33 1it1 n TYR 43 Ca 0.33 -2.90 -0.14 0.00 -0.16 0.00 0.00 57.90 55.03 1it1 n TYR 43 Cb 0.50 -2.27 -0.10 0.00 -0.31 0.00 0.00 39.34 37.16 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 1.31 1.23 0.42 -0.72 -2.07 -1.26 -5.09 119.66 113.47 1it1 s GLN 44 Ca 0.66 -1.63 -0.21 0.00 -1.82 0.00 0.00 55.36 52.37 1it1 s GLN 44 Cb 0.20 -0.21 -0.15 0.00 -1.09 0.00 0.00 33.01 31.75 1it1 s GLN 44 CO -0.07 -0.22 0.12 1.63 -1.32 0.00 0.00 175.29 175.44 1it1 n LYS 45 N -0.32 0.08 -0.25 9.60 5.02 -1.26 -4.81 118.16 126.21 1it1 n LYS 45 Ca -0.03 0.03 -0.01 0.00 -2.02 0.00 0.00 58.31 56.27 1it1 n LYS 45 Cb 0.65 -1.08 0.11 0.00 -0.02 0.00 0.00 35.03 34.68 1it1 n LYS 45 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1it1 n ALA 47 N -2.35 6.06 -0.80 0.00 0.00 -1.26 -1.34 120.51 120.82 1it1 n ALA 47 Ca 0.09 -4.45 -0.04 0.00 0.00 0.00 0.00 53.44 49.05 1it1 n ALA 47 Cb 0.17 -1.93 0.06 0.00 0.00 0.00 0.00 19.45 17.75 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 -0.25 0.00 -1.05 0.00 -1.04 -1.10 -4.34 114.28 106.51 1it1 n THR 48 Ca 0.48 0.00 -0.31 0.00 -2.04 0.00 0.00 64.05 62.17 1it1 n THR 48 Cb 0.28 -0.20 -0.02 0.00 -1.82 0.00 0.00 70.33 68.57 1it1 n THR 48 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1it1 n ALA 49 N -2.74 5.76 0.00 2.41 0.00 -1.26 -2.39 120.51 122.30 1it1 n ALA 49 Ca -0.04 -2.79 0.00 0.00 0.00 0.00 0.00 53.44 50.61 1it1 n ALA 49 Cb 0.12 -3.22 0.00 0.00 0.00 0.00 0.00 19.45 16.35 1it1 n ALA 49 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1it1 n GLY 50 N 3.77 0.45 0.00 0.00 0.00 -1.26 -5.09 105.19 103.05 1it1 n GLY 50 Ca 0.58 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.60 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 1.77 -1.14 0.00 8.25 -0.45 -4.48 115.22 119.17 1it1 n HIS 52 Ca 0.00 -2.61 -0.10 0.00 -0.26 0.00 0.00 57.72 54.76 1it1 n HIS 52 Cb 0.00 -2.20 0.26 0.00 1.12 0.00 0.00 29.99 29.17 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 3.41 4.24 -4.56 0.41 5.68 -1.19 -3.53 116.55 121.01 1it1 n ASP 53 Ca 0.67 -3.38 -0.41 0.00 -0.50 0.00 0.00 54.79 51.17 1it1 n ASP 53 Cb 0.36 -0.75 -0.03 0.00 -1.14 0.00 0.00 41.12 39.56 1it1 n ASP 53 CO 0.00 0.00 0.00 0.21 -1.33 0.00 0.00 177.20 176.08 1it1 s ASN 54 N -1.33 6.26 0.00 -1.12 3.84 -1.22 -4.83 114.94 116.54 1it1 s ASN 54 Ca 0.54 -0.16 0.00 0.00 0.21 0.00 0.00 52.86 53.45 1it1 s ASN 54 Cb 0.44 -2.56 0.00 0.00 -0.55 0.00 0.00 41.25 38.59 1it1 s ASN 54 CO 0.11 -1.70 0.84 0.23 -2.79 0.00 0.00 177.10 173.80 1it1 n MET 55 N 8.95 0.99 0.13 0.43 2.81 -1.26 -3.39 117.12 125.78 1it1 n MET 55 Ca 0.06 0.00 0.13 0.00 -1.81 0.00 0.00 57.70 56.08 1it1 n MET 55 Cb 0.49 -1.15 0.38 0.00 -0.71 0.00 0.00 33.22 32.23 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 0.00 0.00 -0.92 7.83 3.58 -2.00 -3.46 116.42 121.45 1it1 h ASP 56 Ca 0.00 0.00 -0.34 0.00 0.42 0.00 0.00 57.03 57.11 1it1 h ASP 56 Cb 0.15 0.00 -0.14 0.00 1.72 0.00 0.00 39.33 41.06 1it1 h ASP 56 CO 0.00 0.00 -0.31 0.29 -2.88 0.00 0.00 179.24 176.34 1it1 n LYS 57 N -2.40 -1.51 0.00 0.28 5.02 -1.22 -4.69 118.16 113.65 1it1 n LYS 57 Ca 0.05 1.05 0.00 0.00 -2.02 0.00 0.00 58.31 57.39 1it1 n LYS 57 Cb 0.43 -5.41 0.00 0.00 -0.02 0.00 0.00 35.03 30.03 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 -1.84 1.38 -1.86 1.97 4.76 -1.26 -4.85 118.16 116.45 1it1 n LYS 58 Ca -0.17 -0.04 -0.40 0.00 -2.87 0.00 0.00 58.31 54.83 1it1 n LYS 58 Cb 0.61 -0.30 -0.03 0.00 -1.84 0.00 0.00 35.03 33.48 1it1 n LYS 58 CO 0.00 0.00 0.00 0.34 -1.37 0.00 0.00 177.40 176.37 1it1 s ASP 59 N -0.21 5.31 -0.12 4.39 -1.08 -1.26 -4.80 116.67 118.90 1it1 s ASP 59 Ca 0.00 1.02 0.06 0.00 -0.52 0.00 0.00 52.55 53.11 1it1 s ASP 59 Cb 0.00 -2.52 0.36 0.00 -1.46 0.00 0.00 42.92 39.30 1it1 s ASP 59 CO 0.00 -2.22 1.10 1.17 0.52 0.00 0.00 175.17 175.74 1it1 n LYS 60 N 8.84 2.64 -0.11 4.34 0.00 -1.26 -3.85 118.16 128.76 1it1 n LYS 60 Ca 0.26 -1.41 0.00 0.00 0.00 0.00 0.00 58.31 57.16 1it1 n LYS 60 Cb 0.50 -1.81 0.00 0.00 0.00 0.00 0.00 35.03 33.72 1it1 n LYS 60 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.40 177.83 1it1 n SER 61 N 0.23 0.00 -1.25 3.14 7.64 -1.26 -4.98 113.62 117.14 1it1 n SER 61 Ca 0.14 -0.12 0.05 0.00 1.01 0.00 0.00 58.87 59.95 1it1 n SER 61 Cb 0.72 0.00 0.25 0.00 -1.01 0.00 0.00 64.21 64.16 1it1 n SER 61 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1it1 n ALA 62 N -3.00 3.11 -0.04 -0.43 0.00 -1.26 -3.85 120.51 115.04 1it1 n ALA 62 Ca 0.00 -1.12 0.00 0.00 0.00 0.00 0.00 53.44 52.32 1it1 n ALA 62 Cb 0.00 -1.05 0.00 0.00 0.00 0.00 0.00 19.45 18.40 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 0.56 4.41 -3.02 0.00 3.00 -1.26 -4.76 118.16 117.08 1it1 n LYS 63 Ca 0.17 -0.06 -0.40 0.00 -0.00 0.00 0.00 58.31 58.02 1it1 n LYS 63 Cb 0.73 -0.46 -0.05 0.00 0.00 0.00 0.00 35.03 35.25 1it1 n LYS 63 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.40 177.60 1it1 s GLY 64 N -0.65 2.54 0.05 3.14 0.00 -1.25 -3.17 107.32 107.98 1it1 s GLY 64 Ca 0.00 0.11 -0.26 0.00 0.00 0.00 0.00 44.72 44.58 1it1 s GLY 64 CO 0.00 1.26 1.39 -1.82 0.00 0.00 0.00 173.10 173.93 1it1 h TYR 65 N 6.86 -0.92 -0.23 1.90 3.20 -1.66 -3.05 116.97 123.07 1it1 h TYR 65 Ca -0.39 -0.01 0.02 0.00 3.14 0.00 0.00 58.73 61.49 1it1 h TYR 65 Cb 1.19 0.33 -0.03 0.00 1.54 0.00 0.00 36.73 39.76 1it1 h TYR 65 CO 0.66 -0.51 -0.14 -0.92 -1.64 0.00 0.00 178.16 175.61 1it1 h TYR 66 N -0.83 -0.46 0.00 -3.82 5.03 -1.87 -0.80 116.97 114.22 1it1 h TYR 66 Ca -0.07 0.03 0.00 0.00 2.58 0.00 0.00 58.73 61.27 1it1 h TYR 66 Cb 0.67 0.23 0.00 0.00 1.55 0.00 0.00 36.73 39.18 1it1 h TYR 66 CO -0.05 -0.09 0.00 1.58 -1.32 0.00 0.00 178.16 178.28 1it1 n HIS 67 N -3.53 0.00 -0.12 -3.82 -0.00 -1.22 0.84 115.22 107.37 1it1 n HIS 67 Ca 0.00 0.00 0.27 0.00 0.46 0.00 0.00 57.72 58.45 1it1 n HIS 67 Cb 0.07 -0.00 0.59 0.00 -0.12 0.00 0.00 29.99 30.52 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 -1.92 2.69 0.01 1.57 0.00 -1.44 1.35 119.26 121.52 1it1 h ALA 68 Ca 0.00 -0.03 -0.29 0.00 0.00 0.00 0.00 54.91 54.59 1it1 h ALA 68 Cb 0.00 0.06 -0.05 0.00 0.00 0.00 0.00 17.79 17.81 1it1 h ALA 68 CO 0.00 -1.36 -1.65 0.52 0.00 0.00 0.00 179.25 176.77 1it1 h MET 69 N 0.00 0.01 -0.00 0.00 2.86 0.11 -3.26 114.93 114.65 1it1 h MET 69 Ca 0.40 -0.02 0.00 0.00 -2.06 0.00 0.00 59.70 58.02 1it1 h MET 69 Cb 2.24 0.01 0.00 0.00 0.06 0.00 0.00 31.60 33.91 1it1 h MET 69 CO -0.00 0.57 -0.33 0.72 1.06 0.00 0.00 176.91 178.92 1it1 n HIS 70 N -3.09 0.00 -3.18 -0.22 -0.00 0.25 -0.58 115.22 108.39 1it1 n HIS 70 Ca -0.16 0.00 -0.39 0.00 -0.00 0.00 0.00 57.72 57.17 1it1 n HIS 70 Cb 1.04 0.00 -0.05 0.00 -0.00 0.00 0.00 29.99 30.98 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 -1.65 6.91 -0.12 0.41 1.11 0.44 -4.64 116.67 119.12 1it1 s ASP 71 Ca 0.03 1.09 -0.14 0.00 0.18 0.00 0.00 52.55 53.71 1it1 s ASP 71 Cb 0.06 -2.36 -0.26 0.00 1.07 0.00 0.00 42.92 41.43 1it1 s ASP 71 CO 0.29 0.01 0.44 0.07 1.18 0.00 0.00 175.17 177.16 1it1 h LYS 72 N 6.26 0.21 -3.41 8.23 2.10 -1.88 -3.36 116.57 124.73 1it1 h LYS 72 Ca -0.43 -0.37 -0.55 0.00 -2.00 0.00 0.00 60.65 57.30 1it1 h LYS 72 Cb 1.19 0.14 0.02 0.00 -0.90 0.00 0.00 32.23 32.68 1it1 h LYS 72 CO 0.73 1.18 3.14 0.41 -2.00 0.00 0.00 179.45 182.91 1it1 n GLY 73 N 1.77 3.65 3.75 0.07 0.00 -1.26 -4.63 105.19 108.55 1it1 n GLY 73 Ca -0.28 -1.22 -0.22 0.00 0.00 0.00 0.00 46.02 44.29 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 3.03 3.84 0.32 2.61 -4.23 -1.26 -4.99 115.64 114.96 1it1 s THR 74 Ca 0.54 -1.61 0.10 0.00 -1.18 0.00 0.00 61.69 59.53 1it1 s THR 74 Cb 0.14 -3.13 0.37 0.00 1.34 0.00 0.00 72.50 71.22 1it1 s THR 74 CO -0.04 -0.32 1.49 1.17 -0.54 0.00 0.00 174.62 176.38 1it1 n LYS 75 N -1.10 -0.07 -4.51 3.99 3.00 -1.26 -4.51 118.16 113.71 1it1 n LYS 75 Ca -0.06 1.37 -0.24 0.00 -0.00 0.00 0.00 58.31 59.38 1it1 n LYS 75 Cb 0.59 -2.30 -0.09 0.00 0.00 0.00 0.00 35.03 33.22 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 -5.72 1.92 -0.26 5.64 0.08 -1.26 -5.07 117.98 113.31 1it1 s PHE 76 Ca -0.11 -1.06 -0.29 0.00 0.12 0.00 0.00 56.93 55.60 1it1 s PHE 76 Cb 0.30 -1.30 -0.02 0.00 -0.57 0.00 0.00 43.02 41.43 1it1 s PHE 76 CO 0.74 -0.05 1.69 -1.59 -0.10 0.00 0.00 175.22 175.90 1it1 s LYS 77 N -3.82 3.62 0.82 0.44 -2.85 -1.26 -4.95 119.74 111.75 1it1 s LYS 77 Ca 0.29 1.58 -0.14 0.00 -1.00 0.00 0.00 55.97 56.70 1it1 s LYS 77 Cb 0.06 -4.10 0.19 0.00 -2.06 0.00 0.00 37.83 31.92 1it1 s LYS 77 CO 0.14 -1.51 1.06 -1.13 0.10 0.00 0.00 175.35 174.02 1it1 n SER 78 N 9.13 -0.13 0.06 0.03 3.41 -1.26 -4.56 113.62 120.30 1it1 n SER 78 Ca 0.20 -1.35 -0.03 0.00 -0.26 0.00 0.00 58.87 57.43 1it1 n SER 78 Cb 0.46 -0.83 -0.01 0.00 -0.26 0.00 0.00 64.21 63.57 1it1 n SER 78 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1it1 h VAL 80 N -0.17 0.13 -0.11 0.00 2.07 -1.12 0.36 116.25 117.42 1it1 h VAL 80 Ca -0.02 -0.63 -0.20 0.00 0.82 0.00 0.00 66.70 66.67 1it1 h VAL 80 Cb 0.13 1.55 0.01 0.00 -1.52 0.00 0.00 31.29 31.46 1it1 h VAL 80 CO 0.03 0.05 -0.70 1.23 0.02 0.00 0.00 177.57 178.20 1it1 h GLY 81 N 2.00 0.73 2.00 2.17 0.00 -1.67 -0.58 103.07 107.72 1it1 h GLY 81 Ca -0.00 -1.07 -0.08 0.00 0.00 0.00 0.00 47.33 46.18 1it1 h GLY 81 CO 0.01 0.96 -0.38 0.00 0.00 0.00 0.00 176.54 177.13 1it1 h HIS 83 N 0.00 -0.43 -0.43 0.00 3.86 -0.83 1.39 115.15 118.71 1it1 h HIS 83 Ca -0.00 -0.01 0.13 0.00 -1.16 0.00 0.00 60.37 59.32 1it1 h HIS 83 Cb 1.24 0.14 -0.02 0.00 1.06 0.00 0.00 27.41 29.84 1it1 h HIS 83 CO 0.00 -0.19 0.46 1.25 0.86 0.00 0.00 177.93 180.31 1it1 h LEU 84 N -1.07 0.00 0.06 2.43 6.46 -1.20 0.73 115.31 122.71 1it1 h LEU 84 Ca -0.05 0.00 -0.31 0.00 -0.12 0.00 0.00 57.88 57.40 1it1 h LEU 84 Cb 0.44 0.00 -0.03 0.00 -0.73 0.00 0.00 40.66 40.34 1it1 h LEU 84 CO 0.08 0.00 -1.71 -0.62 -0.62 0.00 0.00 178.44 175.56 1it1 n GLU 85 N -3.72 0.66 0.03 1.25 1.02 -1.16 -3.83 120.64 114.89 1it1 n GLU 85 Ca 0.08 0.40 0.04 0.00 -0.02 0.00 0.00 57.16 57.66 1it1 n GLU 85 Cb 0.64 -1.71 0.20 0.00 -0.02 0.00 0.00 31.44 30.55 1it1 n GLU 85 CO 0.00 0.00 0.00 2.41 1.18 0.00 0.00 177.13 180.72 1it1 n THR 86 N -3.94 1.50 0.01 2.62 -1.04 0.48 -1.57 114.28 112.34 1it1 n THR 86 Ca -0.34 0.43 -0.10 0.00 -2.04 0.00 0.00 64.05 62.00 1it1 n THR 86 Cb 0.88 -1.34 -0.14 0.00 -1.82 0.00 0.00 70.33 67.91 1it1 n THR 86 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1it1 h ALA 87 N 2.18 0.58 -5.81 2.41 0.00 -1.02 -3.49 119.26 114.11 1it1 h ALA 87 Ca 0.00 -1.27 -0.17 0.00 0.00 0.00 0.00 54.91 53.47 1it1 h ALA 87 Cb 0.11 0.31 0.01 0.00 0.00 0.00 0.00 17.79 18.21 1it1 h ALA 87 CO 0.00 1.43 -0.39 0.41 0.00 0.00 0.00 179.25 180.70 1it1 n GLY 88 N 1.54 -1.25 4.05 0.00 0.00 -0.61 -2.81 105.19 106.12 1it1 n GLY 88 Ca -0.13 0.51 -0.42 0.00 0.00 0.00 0.00 46.02 45.98 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 -2.19 -2.50 -3.76 4.61 0.00 -1.26 -4.90 120.51 110.51 1it1 n ALA 89 Ca -0.10 -0.50 -0.29 0.00 0.00 0.00 0.00 53.44 52.55 1it1 n ALA 89 Cb 0.56 -2.54 -0.13 0.00 0.00 0.00 0.00 19.45 17.34 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 -3.68 3.76 0.50 0.00 -1.08 -1.12 -4.95 116.67 110.10 1it1 s ASP 90 Ca 0.40 -3.02 0.39 0.00 -0.52 0.00 0.00 52.55 49.81 1it1 s ASP 90 Cb -0.21 -1.20 1.35 0.00 -1.46 0.00 0.00 42.92 41.40 1it1 s ASP 90 CO 0.96 -0.21 1.32 0.00 0.52 0.00 0.00 175.17 177.76 1it1 n ALA 91 N 3.03 1.48 -0.01 3.66 0.00 -1.26 0.25 120.51 127.66 1it1 n ALA 91 Ca 0.13 0.51 -0.16 0.00 0.00 0.00 0.00 53.44 53.91 1it1 n ALA 91 Cb 0.36 -0.89 -0.11 0.00 0.00 0.00 0.00 19.45 18.81 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 0.77 0.05 0.00 0.00 0.00 -1.96 -1.75 119.26 116.37 1it1 h ALA 92 Ca 0.73 -0.53 -0.14 0.00 0.00 0.00 0.00 54.91 54.97 1it1 h ALA 92 Cb 3.16 0.03 -0.02 0.00 0.00 0.00 0.00 17.79 20.96 1it1 h ALA 92 CO -0.01 0.22 -0.68 0.87 0.00 0.00 0.00 179.25 179.65 1it1 h LYS 93 N -0.32 0.00 0.00 0.00 1.57 0.30 -2.69 116.57 115.43 1it1 h LYS 93 Ca -0.06 0.00 -0.11 0.00 -1.87 0.00 0.00 60.65 58.62 1it1 h LYS 93 Cb 1.18 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.47 1it1 h LYS 93 CO 0.09 0.68 -0.51 0.87 -0.57 0.00 0.00 179.45 180.01 1it1 h LYS 94 N 0.00 0.00 0.00 3.15 1.57 0.22 0.65 116.57 122.16 1it1 h LYS 94 Ca -0.01 0.00 -0.04 0.00 -1.87 0.00 0.00 60.65 58.73 1it1 h LYS 94 Cb 1.47 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.78 1it1 h LYS 94 CO 0.09 0.51 -0.56 1.57 -0.57 0.00 0.00 179.45 180.50 1it1 h LYS 95 N 0.00 0.00 0.03 3.15 5.09 -1.26 1.26 116.57 124.84 1it1 h LYS 95 Ca -0.01 0.00 -0.38 0.00 0.09 0.00 0.00 60.65 60.35 1it1 h LYS 95 Cb 1.09 0.00 -0.05 0.00 0.10 0.00 0.00 32.23 33.37 1it1 h LYS 95 CO 0.07 0.13 -2.22 -0.85 -2.09 0.00 0.00 179.45 174.49 1it1 n GLU 96 N -2.98 0.66 -0.00 0.07 0.28 -1.02 -2.94 120.64 114.71 1it1 n GLU 96 Ca 0.01 0.26 -0.01 0.00 -0.16 0.00 0.00 57.16 57.25 1it1 n GLU 96 Cb 0.61 -1.59 -0.01 0.00 1.43 0.00 0.00 31.44 31.88 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 -0.32 -0.07 0.00 -1.84 3.38 0.17 0.18 115.31 116.82 1it1 h LEU 97 Ca -0.54 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.43 1it1 h LEU 97 Cb 1.80 0.02 0.00 0.00 0.09 0.00 0.00 40.66 42.57 1it1 h LEU 97 CO -0.13 0.30 -1.21 0.35 0.09 0.00 0.00 178.44 177.84 1it1 n THR 98 N -4.19 0.41 -1.65 0.22 -2.24 -0.95 -4.75 114.28 101.13 1it1 n THR 98 Ca -0.01 -0.48 -0.53 0.00 -2.27 0.00 0.00 64.05 60.75 1it1 n THR 98 Cb 0.03 -0.18 -0.06 0.00 -2.10 0.00 0.00 70.33 68.02 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 1.23 0.75 0.04 3.38 0.00 0.43 -4.87 105.19 106.15 1it1 n GLY 99 Ca -0.00 0.79 -0.01 0.00 0.00 0.00 0.00 46.02 46.80 1it1 n GLY 99 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1it1 s LYS 101 N -1.47 3.34 0.00 0.00 -2.85 -1.26 -4.06 119.74 113.43 1it1 s LYS 101 Ca -0.01 -0.72 0.00 0.00 -1.00 0.00 0.00 55.97 54.24 1it1 s LYS 101 Cb 0.00 -3.86 0.00 0.00 -2.06 0.00 0.00 37.83 31.91 1it1 s LYS 101 CO 0.02 -0.56 0.00 0.41 0.10 0.00 0.00 175.35 175.31 1it1 n GLY 102 N 5.10 0.71 0.00 0.59 0.00 -1.25 -5.09 105.19 105.25 1it1 n GLY 102 Ca -0.11 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.91 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 0.00 0.00 -0.06 1.61 3.41 -1.15 -4.76 113.62 112.67 1it1 n SER 103 Ca 0.00 0.00 -0.03 0.00 -0.26 0.00 0.00 58.87 58.58 1it1 n SER 103 Cb 0.00 0.00 -0.15 0.00 -0.26 0.00 0.00 64.21 63.80 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 0.89 0.12 4.33 4.76 0.05 -4.37 118.16 123.95 1it1 n LYS 104 Ca 0.00 -0.07 0.00 0.00 -2.87 0.00 0.00 58.31 55.38 1it1 n LYS 104 Cb 0.00 -1.46 0.00 0.00 -1.84 0.00 0.00 35.03 31.73 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 -3.27 3.50 1.31 0.00 8.25 -1.26 -4.53 115.22 119.22 1it1 n HIS 106 Ca 0.01 -4.15 0.13 0.00 -0.26 0.00 0.00 57.72 53.46 1it1 n HIS 106 Cb 0.78 -0.56 0.36 0.00 1.12 0.00 0.00 29.99 31.69 1it1 n HIS 106 CO 0.00 0.00 0.00 0.43 0.64 0.00 0.00 176.34 177.41