#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 -0.99 0.00 0.04 -1.26 -4.97 135.00 132.29 1it1 s PRO 2 Ca 0.00 1.85 -0.15 0.00 0.04 0.00 0.00 61.00 62.74 1it1 s PRO 2 Cb 0.00 -3.27 0.19 0.00 0.04 0.00 0.00 34.50 31.45 1it1 s PRO 2 CO 0.00 -0.16 1.09 0.15 0.04 0.00 0.00 177.00 178.12 1it1 s LYS 3 N 0.25 3.80 0.17 4.56 1.02 -1.26 -5.01 119.74 123.27 1it1 s LYS 3 Ca 0.55 -2.36 -0.30 0.00 0.02 0.00 0.00 55.97 53.88 1it1 s LYS 3 Cb -0.32 -4.76 -0.17 0.00 -0.52 0.00 0.00 37.83 32.06 1it1 s LYS 3 CO 0.34 -1.55 0.66 0.00 -0.92 0.00 0.00 175.35 173.87 1it1 n ALA 4 N 5.04 -2.81 -1.64 5.17 0.00 -1.26 -4.90 120.51 120.11 1it1 n ALA 4 Ca 0.24 0.47 -0.30 0.00 0.00 0.00 0.00 53.44 53.84 1it1 n ALA 4 Cb 0.46 -1.67 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 -0.84 2.64 1.10 0.00 0.04 -1.26 -5.03 135.00 131.65 1it1 s PRO 5 Ca 0.69 0.73 -0.17 0.00 0.04 0.00 0.00 61.00 62.28 1it1 s PRO 5 Cb -0.97 -1.97 0.27 0.00 0.04 0.00 0.00 34.50 31.86 1it1 s PRO 5 CO 0.56 -1.25 0.61 0.00 0.04 0.00 0.00 177.00 176.96 1it1 n ALA 6 N -3.20 -3.72 -2.26 8.56 0.00 -1.26 -4.73 120.51 113.90 1it1 n ALA 6 Ca 0.07 -1.08 -0.26 0.00 0.00 0.00 0.00 53.44 52.16 1it1 n ALA 6 Cb 0.55 -0.10 0.01 0.00 0.00 0.00 0.00 19.45 19.91 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 -2.63 6.02 0.00 0.00 1.01 -1.26 -4.39 116.67 115.42 1it1 s ASP 7 Ca 0.47 0.74 0.00 0.00 0.71 0.00 0.00 52.55 54.47 1it1 s ASP 7 Cb -0.08 -1.98 0.00 0.00 1.01 0.00 0.00 42.92 41.86 1it1 s ASP 7 CO 0.40 -0.71 0.00 0.61 0.21 0.00 0.00 175.17 175.68 1it1 n GLY 8 N -2.29 0.95 3.67 0.21 0.00 -1.02 -4.92 105.19 101.79 1it1 n GLY 8 Ca 0.01 -0.05 -0.42 0.00 0.00 0.00 0.00 46.02 45.56 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 4.42 -0.44 0.99 0.20 -0.25 -4.58 118.68 119.03 1it1 s LEU 9 Ca 0.00 2.66 -0.16 0.00 0.69 0.00 0.00 54.13 57.32 1it1 s LEU 9 Cb 0.00 -3.54 0.04 0.00 -0.43 0.00 0.00 46.19 42.26 1it1 s LEU 9 CO 0.00 -1.03 0.41 -0.54 -0.29 0.00 0.00 176.35 174.90 1it1 s LYS 10 N 3.98 3.04 -0.77 1.98 1.02 -1.25 0.34 119.74 128.07 1it1 s LYS 10 Ca 0.85 -0.97 -0.23 0.00 0.02 0.00 0.00 55.97 55.63 1it1 s LYS 10 Cb -0.43 -4.02 0.06 0.00 -0.52 0.00 0.00 37.83 32.93 1it1 s LYS 10 CO 0.39 -0.90 1.15 0.00 -0.92 0.00 0.00 175.35 175.08 1it1 s MET 11 N 1.95 3.26 -0.27 1.68 0.23 0.66 -4.80 119.30 122.01 1it1 s MET 11 Ca 0.09 -0.81 0.12 0.00 -1.03 0.00 0.00 55.69 54.06 1it1 s MET 11 Cb -0.19 -4.46 0.73 0.00 -1.53 0.00 0.00 34.83 29.38 1it1 s MET 11 CO 0.11 -1.97 1.72 -0.40 -2.03 0.00 0.00 175.02 172.45 1it1 n ASP 12 N 8.24 4.93 -0.27 -1.18 5.75 -1.26 -0.93 116.55 131.82 1it1 n ASP 12 Ca 0.07 -3.12 0.29 0.00 -0.01 0.00 0.00 54.79 52.02 1it1 n ASP 12 Cb 0.48 -0.69 0.66 0.00 -1.03 0.00 0.00 41.12 40.54 1it1 n ASP 12 CO 0.00 0.00 0.00 0.11 -0.11 0.00 0.00 177.20 177.20 1it1 h LYS 13 N 2.95 0.13 -5.45 0.11 1.79 -1.91 -3.42 116.57 110.76 1it1 h LYS 13 Ca 0.13 -0.01 -0.65 0.00 -2.18 0.00 0.00 60.65 57.94 1it1 h LYS 13 Cb 2.05 -0.03 -0.10 0.00 -1.58 0.00 0.00 32.23 32.58 1it1 h LYS 13 CO 0.56 0.08 -0.41 0.95 -1.08 0.00 0.00 179.45 179.56 1it1 s THR 14 N -5.13 1.22 0.40 -0.16 -4.23 -1.26 -4.93 115.64 101.56 1it1 s THR 14 Ca -0.06 -1.78 0.33 0.00 -1.18 0.00 0.00 61.69 58.99 1it1 s THR 14 Cb 0.23 -2.01 0.35 0.00 1.34 0.00 0.00 72.50 72.41 1it1 s THR 14 CO 0.79 0.00 2.12 0.11 -0.54 0.00 0.00 174.62 177.10 1it1 h LYS 15 N 1.02 0.00 -3.52 3.99 1.57 -1.97 -3.30 116.57 114.36 1it1 h LYS 15 Ca -0.41 0.00 -0.76 0.00 -1.87 0.00 0.00 60.65 57.61 1it1 h LYS 15 Cb 1.32 0.00 -0.31 0.00 0.08 0.00 0.00 32.23 33.33 1it1 h LYS 15 CO 0.66 0.07 0.18 -0.65 -0.57 0.00 0.00 179.45 179.13 1it1 s GLN 16 N -4.07 3.72 0.34 3.15 -0.21 -1.26 -5.04 119.66 116.28 1it1 s GLN 16 Ca -0.02 -3.09 -0.28 0.00 0.02 0.00 0.00 55.36 51.98 1it1 s GLN 16 Cb 0.12 -4.29 -0.10 0.00 1.00 0.00 0.00 33.01 29.74 1it1 s GLN 16 CO 0.54 -1.25 1.29 -1.25 -2.12 0.00 0.00 175.29 172.50 1it1 s PRO 17 N -1.02 4.32 0.11 2.91 0.04 -1.24 -4.88 135.00 135.23 1it1 s PRO 17 Ca 0.27 2.18 0.09 0.00 0.04 0.00 0.00 61.00 63.59 1it1 s PRO 17 Cb -0.10 -3.03 -0.04 0.00 0.04 0.00 0.00 34.50 31.37 1it1 s PRO 17 CO -0.09 -0.21 -0.23 0.08 0.04 0.00 0.00 177.00 176.59 1it1 s VAL 18 N -1.16 1.92 -0.36 -0.36 1.01 -0.11 -4.84 120.40 116.49 1it1 s VAL 18 Ca 0.50 -1.63 -0.13 0.00 0.00 0.00 0.00 61.98 60.72 1it1 s VAL 18 Cb -0.39 -1.73 0.00 0.00 0.00 0.00 0.00 36.38 34.26 1it1 s VAL 18 CO 0.52 -0.01 0.24 -0.69 0.00 0.00 0.00 175.10 175.16 1it1 s VAL 19 N -1.14 5.09 -0.28 2.92 1.01 -1.25 0.24 120.40 126.99 1it1 s VAL 19 Ca 0.09 -0.48 -0.17 0.00 0.00 0.00 0.00 61.98 61.43 1it1 s VAL 19 Cb -0.10 -3.71 -0.03 0.00 0.00 0.00 0.00 36.38 32.54 1it1 s VAL 19 CO 0.05 -0.13 0.47 0.12 0.00 0.00 0.00 175.10 175.61 1it1 s PHE 20 N 1.67 3.24 -0.67 5.22 5.36 1.05 -4.75 117.98 129.10 1it1 s PHE 20 Ca 0.05 0.46 -0.17 0.00 -0.96 0.00 0.00 56.93 56.31 1it1 s PHE 20 Cb -0.18 -2.71 0.14 0.00 -0.34 0.00 0.00 43.02 39.93 1it1 s PHE 20 CO 0.09 -0.32 0.71 -0.80 -1.46 0.00 0.00 175.22 173.45 1it1 s ASN 21 N 1.62 6.37 0.47 6.13 -0.87 -1.26 -1.09 114.94 126.31 1it1 s ASN 21 Ca 0.18 -1.89 0.27 0.00 -1.57 0.00 0.00 52.86 49.85 1it1 s ASN 21 Cb -0.16 -2.27 1.31 0.00 -0.02 0.00 0.00 41.25 40.12 1it1 s ASN 21 CO 0.10 -0.92 1.80 0.45 -2.57 0.00 0.00 177.10 175.97 1it1 h HIS 22 N 8.74 0.34 -0.89 2.20 3.86 -1.85 0.28 115.15 127.83 1it1 h HIS 22 Ca -0.15 0.01 0.19 0.00 -1.16 0.00 0.00 60.37 59.26 1it1 h HIS 22 Cb 1.07 -0.10 -0.11 0.00 1.06 0.00 0.00 27.41 29.33 1it1 h HIS 22 CO 0.89 0.03 0.44 0.77 0.86 0.00 0.00 177.93 180.92 1it1 h SER 23 N 0.20 0.46 0.00 2.45 0.02 -1.89 1.84 113.55 116.63 1it1 h SER 23 Ca 0.56 0.12 0.00 0.00 -0.84 0.00 0.00 61.79 61.63 1it1 h SER 23 Cb 1.79 0.07 0.00 0.00 0.14 0.00 0.00 62.40 64.40 1it1 h SER 23 CO -0.15 0.11 0.00 0.41 -1.14 0.00 0.00 176.83 176.06 1it1 n THR 24 N -4.95 0.00 -0.00 -2.27 -1.04 0.98 -3.12 114.28 103.88 1it1 n THR 24 Ca 0.20 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.21 1it1 n THR 24 Cb 0.57 -0.51 0.00 0.00 -1.82 0.00 0.00 70.33 68.57 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 -0.94 0.00 -0.19 -1.42 8.25 0.52 -4.70 115.22 116.74 1it1 n HIS 25 Ca 0.18 0.00 0.30 0.00 -0.26 0.00 0.00 57.72 57.95 1it1 n HIS 25 Cb 0.08 0.00 0.72 0.00 1.12 0.00 0.00 29.99 31.91 1it1 n HIS 25 CO 0.00 0.00 0.00 0.87 0.64 0.00 0.00 176.34 177.85 1it1 h LYS 26 N 0.00 0.00 -0.01 -0.41 1.57 0.17 2.28 116.57 120.17 1it1 h LYS 26 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1it1 h LYS 26 Cb 0.00 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.31 1it1 h LYS 26 CO 0.00 0.00 -0.09 0.00 -0.57 0.00 0.00 179.45 178.79 1it1 n ALA 27 N -2.61 2.75 -1.96 3.86 0.00 -1.26 -4.86 120.51 116.43 1it1 n ALA 27 Ca 0.20 -0.31 -0.26 0.00 0.00 0.00 0.00 53.44 53.06 1it1 n ALA 27 Cb 1.08 -1.30 0.13 0.00 0.00 0.00 0.00 19.45 19.37 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 -2.30 2.11 -0.52 0.00 1.01 0.77 -5.00 120.40 116.46 1it1 s VAL 28 Ca 0.33 -0.30 -0.21 0.00 0.00 0.00 0.00 61.98 61.80 1it1 s VAL 28 Cb 0.20 -2.80 0.05 0.00 0.00 0.00 0.00 36.38 33.83 1it1 s VAL 28 CO 0.43 0.00 0.73 -0.54 0.00 0.00 0.00 175.10 175.73 1it1 s LYS 29 N -5.46 3.20 0.61 2.72 3.01 -1.26 -4.87 119.74 117.70 1it1 s LYS 29 Ca 0.68 -0.66 0.25 0.00 -1.01 0.00 0.00 55.97 55.23 1it1 s LYS 29 Cb -0.06 -4.08 1.10 0.00 -1.01 0.00 0.00 37.83 33.79 1it1 s LYS 29 CO 0.48 -1.30 1.55 0.00 0.51 0.00 0.00 175.35 176.59 1it1 n GLY 31 N -1.56 -1.42 0.13 0.00 0.00 -1.26 -1.35 105.19 99.73 1it1 n GLY 31 Ca 0.12 -0.24 -0.19 0.00 0.00 0.00 0.00 46.02 45.71 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 0.63 0.00 1.61 1.82 0.52 -1.08 116.42 119.92 1it1 h ASP 32 Ca 0.00 -0.65 -0.09 0.00 -0.39 0.00 0.00 57.03 55.90 1it1 h ASP 32 Cb 0.68 -0.20 -0.01 0.00 0.68 0.00 0.00 39.33 40.48 1it1 h ASP 32 CO 0.00 1.50 -0.71 0.00 -1.61 0.00 0.00 179.24 178.41 1it1 n HIS 34 N -4.56 1.83 -0.69 0.00 8.25 -0.46 -5.00 115.22 114.59 1it1 n HIS 34 Ca -0.17 -2.07 -0.24 0.00 -0.26 0.00 0.00 57.72 54.99 1it1 n HIS 34 Cb 0.42 -1.26 0.02 0.00 1.12 0.00 0.00 29.99 30.30 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 0.47 -3.12 -1.87 4.41 1.44 -0.41 -3.64 115.22 112.51 1it1 n HIS 35 Ca 0.45 0.04 -0.41 0.00 -2.01 0.00 0.00 57.72 55.80 1it1 n HIS 35 Cb 0.54 -0.97 -0.03 0.00 0.12 0.00 0.00 29.99 29.65 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 -1.17 2.90 0.19 -1.40 0.04 -1.26 -3.55 135.00 130.75 1it1 s PRO 36 Ca 0.28 1.31 0.07 0.00 0.04 0.00 0.00 61.00 62.71 1it1 s PRO 36 Cb -0.16 -4.34 -0.04 0.00 0.04 0.00 0.00 34.50 30.00 1it1 s PRO 36 CO 0.52 -2.37 0.04 0.08 0.04 0.00 0.00 177.00 175.31 1it1 s VAL 37 N 8.62 3.89 -1.05 -0.36 1.01 0.16 -4.47 120.40 128.20 1it1 s VAL 37 Ca 0.83 -1.43 0.00 0.00 0.00 0.00 0.00 61.98 61.38 1it1 s VAL 37 Cb -0.21 -2.99 0.00 0.00 0.00 0.00 0.00 36.38 33.18 1it1 s VAL 37 CO 0.29 -0.17 0.00 -3.20 0.00 0.00 0.00 175.10 172.03 1it1 n ASN 38 N -0.36 -2.67 0.00 3.32 2.85 -1.26 0.28 115.26 117.43 1it1 n ASN 38 Ca -0.09 0.25 0.00 0.00 -0.11 0.00 0.00 54.58 54.63 1it1 n ASN 38 Cb 0.56 -2.60 0.00 0.00 1.24 0.00 0.00 39.78 38.98 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 -0.22 0.92 2.98 8.20 0.00 -1.26 -5.02 105.19 110.79 1it1 n GLY 39 Ca -0.10 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.80 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 -0.76 0.16 -0.22 1.61 -2.85 0.79 -5.01 119.74 113.46 1it1 s LYS 40 Ca 0.00 0.04 -0.29 0.00 -1.00 0.00 0.00 55.97 54.73 1it1 s LYS 40 Cb 0.00 0.07 -0.04 0.00 -2.06 0.00 0.00 37.83 35.80 1it1 s LYS 40 CO 0.00 -0.02 1.96 -1.21 0.10 0.00 0.00 175.35 176.17 1it1 s GLU 41 N -0.16 3.42 -0.52 1.78 2.02 -1.26 0.35 118.70 124.34 1it1 s GLU 41 Ca -0.02 1.85 -0.27 0.00 0.02 0.00 0.00 54.97 56.55 1it1 s GLU 41 Cb -0.02 -4.24 -0.04 0.00 0.10 0.00 0.00 34.13 29.93 1it1 s GLU 41 CO 0.00 -1.76 2.12 -0.51 0.02 0.00 0.00 175.26 175.13 1it1 s ASP 42 N 6.48 4.95 -1.55 -0.19 1.11 -1.23 -4.82 116.67 121.42 1it1 s ASP 42 Ca 0.88 0.82 -0.09 0.00 0.18 0.00 0.00 52.55 54.34 1it1 s ASP 42 Cb -0.29 -2.52 -0.03 0.00 1.07 0.00 0.00 42.92 41.15 1it1 s ASP 42 CO 0.34 -2.53 2.77 -1.22 1.18 0.00 0.00 175.17 175.71 1it1 n TYR 43 N 13.93 2.55 -4.30 4.23 4.01 -1.26 -4.75 117.16 131.57 1it1 n TYR 43 Ca 0.28 -3.03 -0.19 0.00 -0.16 0.00 0.00 57.90 54.81 1it1 n TYR 43 Cb 0.53 -2.36 -0.09 0.00 -0.31 0.00 0.00 39.34 37.11 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 1.55 1.66 0.11 -0.72 -2.07 -1.26 -5.02 119.66 113.92 1it1 s GLN 44 Ca 0.64 -1.96 -0.34 0.00 -1.82 0.00 0.00 55.36 51.88 1it1 s GLN 44 Cb 0.18 0.16 -0.18 0.00 -1.09 0.00 0.00 33.01 32.08 1it1 s GLN 44 CO -0.07 -0.56 0.99 0.36 -1.32 0.00 0.00 175.29 174.69 1it1 n LYS 45 N -0.59 0.48 -0.33 9.60 2.85 -1.26 -4.79 118.16 124.13 1it1 n LYS 45 Ca 0.04 0.17 0.12 0.00 -1.05 0.00 0.00 58.31 57.60 1it1 n LYS 45 Cb 0.64 -1.57 0.33 0.00 -0.65 0.00 0.00 35.03 33.78 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 -2.37 5.91 -1.00 0.00 0.00 -1.26 -1.07 120.51 120.72 1it1 n ALA 47 Ca 0.21 -4.35 0.00 0.00 0.00 0.00 0.00 53.44 49.30 1it1 n ALA 47 Cb 0.51 -1.61 0.00 0.00 0.00 0.00 0.00 19.45 18.35 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 -0.38 0.00 0.68 0.00 -1.04 -0.84 -4.27 114.28 108.44 1it1 n THR 48 Ca 0.47 0.00 0.08 0.00 -2.04 0.00 0.00 64.05 62.56 1it1 n THR 48 Cb 0.34 0.00 0.39 0.00 -1.82 0.00 0.00 70.33 69.24 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 -1.61 1.84 -1.90 2.41 0.00 -1.26 -3.06 120.51 116.92 1it1 n ALA 49 Ca 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 53.44 53.37 1it1 n ALA 49 Cb 0.00 -1.27 0.00 0.00 0.00 0.00 0.00 19.45 18.18 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 0.18 0.37 0.00 0.00 0.00 -1.26 -4.96 105.19 99.51 1it1 n GLY 50 Ca 0.06 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.08 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 0.55 -0.52 0.00 8.25 -0.23 -4.42 115.22 118.85 1it1 n HIS 52 Ca 0.00 -1.81 0.03 0.00 -0.26 0.00 0.00 57.72 55.69 1it1 n HIS 52 Cb 0.00 -1.76 0.31 0.00 1.12 0.00 0.00 29.99 29.66 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 2.79 4.65 -4.55 0.41 5.75 -1.23 -3.03 116.55 121.34 1it1 n ASP 53 Ca 0.49 -2.78 -0.41 0.00 -0.01 0.00 0.00 54.79 52.08 1it1 n ASP 53 Cb 0.73 -0.66 -0.03 0.00 -1.03 0.00 0.00 41.12 40.13 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 -0.63 6.18 0.00 -1.12 2.47 -1.16 -4.84 114.94 115.85 1it1 s ASN 54 Ca 0.43 -0.44 0.00 0.00 0.42 0.00 0.00 52.86 53.27 1it1 s ASN 54 Cb 0.33 -2.55 0.00 0.00 -1.45 0.00 0.00 41.25 37.58 1it1 s ASN 54 CO 0.12 -1.78 0.63 0.23 -3.72 0.00 0.00 177.10 172.57 1it1 n MET 55 N 9.19 0.98 0.17 0.43 2.81 -1.26 -3.61 117.12 125.84 1it1 n MET 55 Ca 0.03 0.00 0.13 0.00 -1.81 0.00 0.00 57.70 56.05 1it1 n MET 55 Cb 0.49 -1.36 0.29 0.00 -0.71 0.00 0.00 33.22 31.93 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 0.02 0.00 -0.60 7.83 3.58 -1.99 -3.46 116.42 121.80 1it1 h ASP 56 Ca 0.00 0.00 -0.22 0.00 0.42 0.00 0.00 57.03 57.23 1it1 h ASP 56 Cb 0.63 0.00 -0.09 0.00 1.72 0.00 0.00 39.33 41.59 1it1 h ASP 56 CO 0.00 0.00 -0.20 0.29 -2.88 0.00 0.00 179.24 176.45 1it1 n LYS 57 N -2.74 -1.68 0.00 0.28 5.02 -1.24 -4.63 118.16 113.17 1it1 n LYS 57 Ca 0.04 0.83 0.00 0.00 -2.02 0.00 0.00 58.31 57.17 1it1 n LYS 57 Cb 0.48 -5.18 0.00 0.00 -0.02 0.00 0.00 35.03 30.31 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 -0.85 3.66 -1.54 1.97 5.02 -1.26 -4.85 118.16 120.31 1it1 n LYS 58 Ca -0.11 0.00 -0.43 0.00 -2.02 0.00 0.00 58.31 55.76 1it1 n LYS 58 Cb 0.55 -0.65 -0.05 0.00 -0.02 0.00 0.00 35.03 34.87 1it1 n LYS 58 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 1it1 n ASP 59 N -0.55 2.47 -1.24 4.39 2.03 -1.26 -4.78 116.55 117.62 1it1 n ASP 59 Ca 0.00 0.03 0.01 0.00 0.52 0.00 0.00 54.79 55.35 1it1 n ASP 59 Cb 0.00 -1.45 0.18 0.00 -0.72 0.00 0.00 41.12 39.14 1it1 n ASP 59 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 1it1 n LYS 60 N 8.68 2.73 0.00 -0.67 4.76 -1.26 -4.04 118.16 128.36 1it1 n LYS 60 Ca 0.38 -1.52 0.00 0.00 -2.87 0.00 0.00 58.31 54.29 1it1 n LYS 60 Cb 0.39 -1.83 0.00 0.00 -1.84 0.00 0.00 35.03 31.75 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 0.22 0.00 -2.16 4.39 2.88 -1.26 -4.99 113.62 112.70 1it1 n SER 61 Ca 0.16 0.00 -0.18 0.00 -1.33 0.00 0.00 58.87 57.52 1it1 n SER 61 Cb 0.76 0.00 0.23 0.00 -0.75 0.00 0.00 64.21 64.45 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 5.26 -0.76 -1.46 0.00 -1.26 -4.16 120.51 115.13 1it1 n ALA 62 Ca 0.00 -2.70 0.00 0.00 0.00 0.00 0.00 53.44 50.74 1it1 n ALA 62 Cb 0.00 -1.38 0.00 0.00 0.00 0.00 0.00 19.45 18.07 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 -0.78 0.17 -3.91 0.00 4.81 -1.26 -4.78 118.16 112.40 1it1 n LYS 63 Ca 0.53 -0.38 -0.35 0.00 -0.87 0.00 0.00 58.31 57.24 1it1 n LYS 63 Cb 1.58 -0.62 -0.10 0.00 0.02 0.00 0.00 35.03 35.91 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 -0.10 1.89 0.06 3.14 0.00 -1.26 -2.99 107.32 108.06 1it1 s GLY 64 Ca 0.00 -0.84 -0.21 0.00 0.00 0.00 0.00 44.72 43.67 1it1 s GLY 64 CO 0.00 0.20 1.33 -1.82 0.00 0.00 0.00 173.10 172.81 1it1 h TYR 65 N 7.12 -0.89 -0.20 1.90 3.20 -1.60 -3.03 116.97 123.47 1it1 h TYR 65 Ca -0.37 0.02 0.02 0.00 3.14 0.00 0.00 58.73 61.54 1it1 h TYR 65 Cb 1.17 0.37 -0.02 0.00 1.54 0.00 0.00 36.73 39.78 1it1 h TYR 65 CO 0.60 -0.37 -0.12 0.98 -1.64 0.00 0.00 178.16 177.61 1it1 n TYR 66 N -4.23 -0.09 0.00 -3.82 4.19 -1.26 -0.83 117.16 111.12 1it1 n TYR 66 Ca -0.06 0.25 0.00 0.00 3.31 0.00 0.00 57.90 61.40 1it1 n TYR 66 Cb 0.26 -0.51 0.00 0.00 0.49 0.00 0.00 39.34 39.58 1it1 n TYR 66 CO 0.00 0.00 0.00 1.58 0.91 0.00 0.00 176.86 179.35 1it1 n HIS 67 N -3.44 0.00 0.06 2.98 -0.00 -1.18 0.14 115.22 113.79 1it1 n HIS 67 Ca 0.00 0.00 0.19 0.00 0.46 0.00 0.00 57.72 58.38 1it1 n HIS 67 Cb 0.05 0.00 0.55 0.00 -0.12 0.00 0.00 29.99 30.47 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 -1.96 2.26 0.03 1.57 0.00 -1.44 1.19 119.26 120.91 1it1 h ALA 68 Ca 0.00 -0.02 -0.30 0.00 0.00 0.00 0.00 54.91 54.59 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 -1.02 -1.69 0.52 0.00 0.00 0.00 179.25 177.05 1it1 h MET 69 N 0.00 0.06 -0.00 0.00 2.86 0.19 -3.02 114.93 115.02 1it1 h MET 69 Ca 0.24 -0.10 0.00 0.00 -2.06 0.00 0.00 59.70 57.78 1it1 h MET 69 Cb 1.77 0.04 0.00 0.00 0.06 0.00 0.00 31.60 33.47 1it1 h MET 69 CO -0.00 0.68 -0.31 0.72 1.06 0.00 0.00 176.91 179.06 1it1 n HIS 70 N -3.16 0.00 -2.86 -0.22 -0.00 0.38 -0.26 115.22 109.10 1it1 n HIS 70 Ca -0.18 0.00 -0.30 0.00 -0.00 0.00 0.00 57.72 57.24 1it1 n HIS 70 Cb 1.04 0.00 -0.03 0.00 -0.00 0.00 0.00 29.99 31.01 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 -1.60 6.48 -0.12 0.41 1.11 0.39 -4.60 116.67 118.74 1it1 s ASP 71 Ca 0.03 1.08 -0.02 0.00 0.18 0.00 0.00 52.55 53.82 1it1 s ASP 71 Cb 0.06 -2.30 -0.06 0.00 1.07 0.00 0.00 42.92 41.68 1it1 s ASP 71 CO 0.28 -0.41 -0.13 2.29 1.18 0.00 0.00 175.17 178.39 1it1 n LYS 72 N -1.39 0.27 -1.23 8.23 2.85 -1.26 -3.23 118.16 122.40 1it1 n LYS 72 Ca 0.02 0.09 -0.36 0.00 -1.05 0.00 0.00 58.31 57.01 1it1 n LYS 72 Cb 0.54 -1.10 -0.02 0.00 -0.65 0.00 0.00 35.03 33.80 1it1 n LYS 72 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76 1it1 n GLY 73 N 2.64 3.96 3.79 2.58 0.00 -1.26 -4.62 105.19 112.27 1it1 n GLY 73 Ca -0.22 -1.36 -0.22 0.00 0.00 0.00 0.00 46.02 44.22 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 2.67 4.00 0.45 2.61 -4.23 -1.26 -4.96 115.64 114.92 1it1 s THR 74 Ca 0.60 -1.52 0.36 0.00 -1.18 0.00 0.00 61.69 59.95 1it1 s THR 74 Cb 0.16 -3.23 0.54 0.00 1.34 0.00 0.00 72.50 71.31 1it1 s THR 74 CO -0.05 -0.31 1.51 1.17 -0.54 0.00 0.00 174.62 176.39 1it1 n LYS 75 N -1.16 -0.03 -4.28 3.99 3.00 -1.26 -4.50 118.16 113.92 1it1 n LYS 75 Ca -0.06 1.17 -0.17 0.00 -0.00 0.00 0.00 58.31 59.25 1it1 n LYS 75 Cb 0.59 -2.40 -0.09 0.00 0.00 0.00 0.00 35.03 33.13 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 -5.09 1.54 -0.23 5.64 0.08 -1.26 -5.08 117.98 113.58 1it1 s PHE 76 Ca -0.07 -1.49 -0.29 0.00 0.12 0.00 0.00 56.93 55.20 1it1 s PHE 76 Cb 0.29 -0.72 -0.03 0.00 -0.57 0.00 0.00 43.02 41.99 1it1 s PHE 76 CO 0.81 -0.69 1.69 -1.59 -0.10 0.00 0.00 175.22 175.34 1it1 s LYS 77 N -3.76 3.70 0.87 0.44 -2.85 -1.26 -4.92 119.74 111.95 1it1 s LYS 77 Ca 0.38 1.68 -0.15 0.00 -1.00 0.00 0.00 55.97 56.88 1it1 s LYS 77 Cb 0.04 -4.09 0.20 0.00 -2.06 0.00 0.00 37.83 31.93 1it1 s LYS 77 CO 0.20 -1.42 1.14 -1.13 0.10 0.00 0.00 175.35 174.24 1it1 n SER 78 N 8.88 -0.09 0.06 0.03 3.41 -1.26 -4.61 113.62 120.03 1it1 n SER 78 Ca 0.20 -1.39 -0.02 0.00 -0.26 0.00 0.00 58.87 57.40 1it1 n SER 78 Cb 0.45 -0.89 -0.01 0.00 -0.26 0.00 0.00 64.21 63.51 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 -0.16 0.65 -0.25 0.00 2.07 -0.89 -0.49 116.25 117.18 1it1 h VAL 80 Ca -0.02 -0.95 -0.14 0.00 0.82 0.00 0.00 66.70 66.41 1it1 h VAL 80 Cb 0.11 1.62 -0.00 0.00 -1.52 0.00 0.00 31.29 31.50 1it1 h VAL 80 CO 0.03 0.21 -0.38 1.23 0.02 0.00 0.00 177.57 178.68 1it1 h GLY 81 N 1.51 0.76 2.00 2.17 0.00 -1.51 0.83 103.07 108.84 1it1 h GLY 81 Ca -0.00 -0.85 0.00 0.00 0.00 0.00 0.00 47.33 46.48 1it1 h GLY 81 CO 0.03 0.77 0.00 0.00 0.00 0.00 0.00 176.54 177.33 1it1 h HIS 83 N 0.00 -0.03 -0.88 0.00 3.86 -0.76 0.23 115.15 117.57 1it1 h HIS 83 Ca 0.00 -0.00 0.25 0.00 -1.16 0.00 0.00 60.37 59.46 1it1 h HIS 83 Cb 0.80 0.01 -0.04 0.00 1.06 0.00 0.00 27.41 29.24 1it1 h HIS 83 CO 0.00 0.29 0.63 1.25 0.86 0.00 0.00 177.93 180.96 1it1 h LEU 84 N -1.00 0.04 0.00 2.43 6.46 -0.92 0.11 115.31 122.44 1it1 h LEU 84 Ca -0.00 0.00 -0.14 0.00 -0.12 0.00 0.00 57.88 57.62 1it1 h LEU 84 Cb 0.34 -0.00 -0.02 0.00 -0.73 0.00 0.00 40.66 40.24 1it1 h LEU 84 CO 0.01 0.01 -0.80 -0.33 -0.62 0.00 0.00 178.44 176.71 1it1 h GLU 85 N 0.04 0.00 0.00 1.25 5.08 -1.60 -2.97 114.58 116.38 1it1 h GLU 85 Ca 0.42 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.78 1it1 h GLU 85 Cb 1.64 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.89 1it1 h GLU 85 CO -0.02 0.94 0.12 1.15 -1.00 0.00 0.00 179.01 180.20 1it1 h THR 86 N -1.00 0.00 0.06 1.13 2.02 0.24 -0.25 112.91 115.11 1it1 h THR 86 Ca -0.22 0.00 -0.33 0.00 0.77 0.00 0.00 66.41 66.63 1it1 h THR 86 Cb 1.14 0.59 -0.04 0.00 -1.74 0.00 0.00 68.15 68.10 1it1 h THR 86 CO -0.13 0.00 -1.91 0.00 0.37 0.00 0.00 175.52 173.85 1it1 n ALA 87 N -1.82 1.22 -0.95 6.16 0.00 0.32 -5.03 120.51 120.41 1it1 n ALA 87 Ca -0.02 -0.73 0.00 0.00 0.00 0.00 0.00 53.44 52.69 1it1 n ALA 87 Cb 0.16 -0.71 0.00 0.00 0.00 0.00 0.00 19.45 18.91 1it1 n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1it1 n GLY 88 N 1.79 2.59 2.20 0.00 0.00 -0.11 -2.34 105.19 109.33 1it1 n GLY 88 Ca -0.26 -0.40 -0.19 0.00 0.00 0.00 0.00 46.02 45.17 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 8.10 6.21 -3.86 4.61 0.00 -1.26 -4.69 120.51 129.64 1it1 n ALA 89 Ca 0.00 -2.31 -0.30 0.00 0.00 0.00 0.00 53.44 50.83 1it1 n ALA 89 Cb 0.00 -2.11 -0.11 0.00 0.00 0.00 0.00 19.45 17.23 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 1.09 5.03 0.56 0.00 -1.08 -0.99 -4.92 116.67 116.36 1it1 s ASP 90 Ca 0.57 -3.81 0.30 0.00 -0.52 0.00 0.00 52.55 49.10 1it1 s ASP 90 Cb 0.33 -1.69 1.04 0.00 -1.46 0.00 0.00 42.92 41.14 1it1 s ASP 90 CO -0.11 -0.11 1.28 0.00 0.52 0.00 0.00 175.17 176.75 1it1 n ALA 91 N 2.07 1.14 0.05 3.66 0.00 -1.26 0.31 120.51 126.48 1it1 n ALA 91 Ca 0.20 0.39 -0.21 0.00 0.00 0.00 0.00 53.44 53.82 1it1 n ALA 91 Cb 0.35 -0.68 -0.12 0.00 0.00 0.00 0.00 19.45 19.00 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 0.59 0.06 0.00 0.00 0.00 -1.95 -2.45 119.26 115.52 1it1 h ALA 92 Ca 0.56 -0.71 -0.07 0.00 0.00 0.00 0.00 54.91 54.70 1it1 h ALA 92 Cb 2.95 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 20.81 1it1 h ALA 92 CO -0.01 0.63 -0.34 0.87 0.00 0.00 0.00 179.25 180.40 1it1 h LYS 93 N 0.26 0.00 0.00 0.00 1.57 0.45 -2.55 116.57 116.30 1it1 h LYS 93 Ca -0.14 0.00 -0.12 0.00 -1.87 0.00 0.00 60.65 58.51 1it1 h LYS 93 Cb 1.72 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 34.01 1it1 h LYS 93 CO 0.20 0.34 -0.58 0.87 -0.57 0.00 0.00 179.45 179.71 1it1 h LYS 94 N 0.00 0.00 0.00 3.15 1.57 -0.49 0.14 116.57 120.94 1it1 h LYS 94 Ca -0.00 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.76 1it1 h LYS 94 Cb 1.08 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.39 1it1 h LYS 94 CO 0.04 0.58 -0.70 1.57 -0.57 0.00 0.00 179.45 180.37 1it1 h LYS 95 N 0.00 0.00 0.05 3.15 5.09 -1.32 0.92 116.57 124.46 1it1 h LYS 95 Ca -0.01 0.00 -0.35 0.00 0.09 0.00 0.00 60.65 60.38 1it1 h LYS 95 Cb 1.28 0.00 -0.04 0.00 0.10 0.00 0.00 32.23 33.57 1it1 h LYS 95 CO 0.08 0.03 -2.00 -0.85 -2.09 0.00 0.00 179.45 174.62 1it1 n GLU 96 N -2.84 0.67 -0.01 0.07 0.28 -0.97 -2.82 120.64 115.01 1it1 n GLU 96 Ca 0.01 0.31 -0.01 0.00 -0.16 0.00 0.00 57.16 57.31 1it1 n GLU 96 Cb 0.57 -1.65 -0.00 0.00 1.43 0.00 0.00 31.44 31.78 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 -0.34 -0.04 0.00 -1.84 3.38 -0.86 0.66 115.31 116.26 1it1 h LEU 97 Ca -0.48 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.49 1it1 h LEU 97 Cb 1.78 0.01 0.00 0.00 0.09 0.00 0.00 40.66 42.54 1it1 h LEU 97 CO -0.09 0.30 -1.16 0.35 0.09 0.00 0.00 178.44 177.93 1it1 n THR 98 N -3.97 0.50 -1.63 0.22 -2.24 -0.98 -4.74 114.28 101.44 1it1 n THR 98 Ca -0.01 -0.53 -0.55 0.00 -2.27 0.00 0.00 64.05 60.70 1it1 n THR 98 Cb 0.02 -0.26 -0.07 0.00 -2.10 0.00 0.00 70.33 67.92 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 1.20 0.55 0.04 3.38 0.00 0.31 -4.87 105.19 105.81 1it1 n GLY 99 Ca -0.01 0.79 -0.00 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 -1.43 3.33 0.00 0.00 1.02 -1.26 -4.07 119.74 117.33 1it1 s LYS 101 Ca -0.00 -0.71 0.00 0.00 0.02 0.00 0.00 55.97 55.28 1it1 s LYS 101 Cb 0.00 -3.87 0.00 0.00 -0.52 0.00 0.00 37.83 33.44 1it1 s LYS 101 CO 0.01 -0.58 0.00 0.41 -0.92 0.00 0.00 175.35 174.27 1it1 n GLY 102 N 5.09 0.72 0.00 -3.33 0.00 -1.25 -5.09 105.19 101.34 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 -1.13 -4.77 113.62 112.69 1it1 n SER 103 Ca 0.00 0.00 -0.02 0.00 -0.26 0.00 0.00 58.87 58.59 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 0.88 0.13 4.33 4.76 0.22 -4.35 118.16 124.13 1it1 n LYS 104 Ca 0.00 -0.07 0.01 0.00 -2.87 0.00 0.00 58.31 55.39 1it1 n LYS 104 Cb 0.00 -1.47 0.02 0.00 -1.84 0.00 0.00 35.03 31.74 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 -3.25 3.56 1.52 0.00 8.25 -1.26 -4.52 115.22 119.52 1it1 n HIS 106 Ca 0.02 -4.07 0.14 0.00 -0.26 0.00 0.00 57.72 53.55 1it1 n HIS 106 Cb 0.75 -0.52 0.54 0.00 1.12 0.00 0.00 29.99 31.88 1it1 n HIS 106 CO 0.00 0.00 0.00 0.43 0.64 0.00 0.00 176.34 177.41