#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 4.09 -0.84 0.00 0.04 -1.26 -4.99 135.00 132.04 1it1 s PRO 2 Ca 0.00 1.68 -0.08 0.00 0.04 0.00 0.00 61.00 62.63 1it1 s PRO 2 Cb 0.00 -2.60 0.22 0.00 0.04 0.00 0.00 34.50 32.15 1it1 s PRO 2 CO 0.00 -0.24 0.75 0.15 0.04 0.00 0.00 177.00 177.70 1it1 s LYS 3 N -2.40 3.40 0.22 4.56 1.02 -1.26 -5.04 119.74 120.24 1it1 s LYS 3 Ca 0.58 -2.75 -0.27 0.00 0.02 0.00 0.00 55.97 53.54 1it1 s LYS 3 Cb -0.26 -4.20 -0.17 0.00 -0.52 0.00 0.00 37.83 32.68 1it1 s LYS 3 CO 0.33 -1.25 0.48 0.00 -0.92 0.00 0.00 175.35 173.99 1it1 n ALA 4 N 3.35 -2.87 -1.87 5.17 0.00 -1.26 -4.91 120.51 118.12 1it1 n ALA 4 Ca 0.15 0.41 -0.30 0.00 0.00 0.00 0.00 53.44 53.70 1it1 n ALA 4 Cb 0.42 -1.60 0.03 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 -1.00 3.16 1.02 0.00 0.04 -1.26 -5.02 135.00 131.94 1it1 s PRO 5 Ca 0.64 0.59 -0.13 0.00 0.04 0.00 0.00 61.00 62.14 1it1 s PRO 5 Cb -0.90 -2.04 0.13 0.00 0.04 0.00 0.00 34.50 31.73 1it1 s PRO 5 CO 0.57 -0.85 0.67 0.00 0.04 0.00 0.00 177.00 177.43 1it1 n ALA 6 N -2.91 -2.42 -1.53 8.56 0.00 -1.26 -4.74 120.51 116.22 1it1 n ALA 6 Ca 0.07 -0.83 -0.30 0.00 0.00 0.00 0.00 53.44 52.37 1it1 n ALA 6 Cb 0.56 -1.91 0.08 0.00 0.00 0.00 0.00 19.45 18.18 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 -2.25 4.72 0.00 0.00 1.01 -1.26 -4.20 116.67 114.70 1it1 s ASP 7 Ca 0.62 1.44 0.00 0.00 0.71 0.00 0.00 52.55 55.32 1it1 s ASP 7 Cb -0.21 -2.21 0.00 0.00 1.01 0.00 0.00 42.92 41.51 1it1 s ASP 7 CO 0.64 -1.84 0.00 0.61 0.21 0.00 0.00 175.17 174.79 1it1 n GLY 8 N -1.97 0.88 3.68 0.21 0.00 -1.10 -4.93 105.19 101.96 1it1 n GLY 8 Ca 0.07 -0.13 -0.42 0.00 0.00 0.00 0.00 46.02 45.54 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 4.41 -0.36 0.99 0.20 -0.19 -4.61 118.68 119.12 1it1 s LEU 9 Ca 0.00 2.66 -0.13 0.00 0.69 0.00 0.00 54.13 57.35 1it1 s LEU 9 Cb 0.00 -3.55 -0.01 0.00 -0.43 0.00 0.00 46.19 42.21 1it1 s LEU 9 CO 0.00 -1.01 0.26 -0.54 -0.29 0.00 0.00 176.35 174.77 1it1 s LYS 10 N 3.54 3.33 -0.58 1.98 1.02 -1.25 0.37 119.74 128.15 1it1 s LYS 10 Ca 0.83 -0.76 -0.23 0.00 0.02 0.00 0.00 55.97 55.83 1it1 s LYS 10 Cb -0.43 -3.85 0.05 0.00 -0.52 0.00 0.00 37.83 33.08 1it1 s LYS 10 CO 0.38 -0.54 0.90 0.00 -0.92 0.00 0.00 175.35 175.18 1it1 s MET 11 N 1.71 3.23 -0.15 1.68 0.23 0.82 -4.83 119.30 121.99 1it1 s MET 11 Ca 0.06 -0.53 0.16 0.00 -1.03 0.00 0.00 55.69 54.34 1it1 s MET 11 Cb -0.18 -4.12 0.55 0.00 -1.53 0.00 0.00 34.83 29.55 1it1 s MET 11 CO 0.10 -1.55 1.46 -0.40 -2.03 0.00 0.00 175.02 172.59 1it1 n ASP 12 N 7.36 4.05 -0.20 -1.18 5.75 -1.26 -0.21 116.55 130.86 1it1 n ASP 12 Ca -0.01 -2.81 0.30 0.00 -0.01 0.00 0.00 54.79 52.25 1it1 n ASP 12 Cb 0.46 -0.52 0.73 0.00 -1.03 0.00 0.00 41.12 40.76 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 2.28 0.00 -5.52 0.11 1.79 -1.91 -3.42 116.57 109.90 1it1 h LYS 13 Ca 0.00 0.00 -0.64 0.00 -2.18 0.00 0.00 60.65 57.83 1it1 h LYS 13 Cb 1.41 0.00 -0.09 0.00 -1.58 0.00 0.00 32.23 31.97 1it1 h LYS 13 CO 0.23 0.00 -0.42 0.95 -1.08 0.00 0.00 179.45 179.13 1it1 s THR 14 N -4.89 1.37 0.42 -0.16 -4.23 -1.26 -5.00 115.64 101.89 1it1 s THR 14 Ca -0.05 -1.77 0.30 0.00 -1.18 0.00 0.00 61.69 58.99 1it1 s THR 14 Cb 0.21 -2.15 0.32 0.00 1.34 0.00 0.00 72.50 72.22 1it1 s THR 14 CO 0.74 0.00 2.10 0.11 -0.54 0.00 0.00 174.62 177.04 1it1 h LYS 15 N 1.08 0.00 -3.54 3.99 6.56 -1.97 -3.30 116.57 119.39 1it1 h LYS 15 Ca -0.41 0.00 -0.76 0.00 -1.06 0.00 0.00 60.65 58.42 1it1 h LYS 15 Cb 1.31 0.00 -0.30 0.00 -0.57 0.00 0.00 32.23 32.67 1it1 h LYS 15 CO 0.67 0.09 0.16 -0.65 -2.06 0.00 0.00 179.45 177.65 1it1 s GLN 16 N -4.17 3.69 0.24 3.15 -0.21 -1.26 -5.04 119.66 116.06 1it1 s GLN 16 Ca -0.03 -3.05 -0.30 0.00 0.02 0.00 0.00 55.36 52.01 1it1 s GLN 16 Cb 0.13 -4.29 -0.10 0.00 1.00 0.00 0.00 33.01 29.75 1it1 s GLN 16 CO 0.56 -1.25 1.37 -1.25 -2.12 0.00 0.00 175.29 172.60 1it1 s PRO 17 N -0.94 4.33 0.30 2.91 0.04 -1.25 -4.88 135.00 135.52 1it1 s PRO 17 Ca 0.26 2.19 0.11 0.00 0.04 0.00 0.00 61.00 63.60 1it1 s PRO 17 Cb -0.10 -3.14 -0.05 0.00 0.04 0.00 0.00 34.50 31.25 1it1 s PRO 17 CO -0.09 -0.32 -0.15 0.08 0.04 0.00 0.00 177.00 176.56 1it1 s VAL 18 N -0.14 2.44 -0.22 -0.36 1.01 0.70 -4.87 120.40 118.97 1it1 s VAL 18 Ca 0.57 -2.32 -0.04 0.00 0.00 0.00 0.00 61.98 60.19 1it1 s VAL 18 Cb -0.39 -2.44 -0.01 0.00 0.00 0.00 0.00 36.38 33.53 1it1 s VAL 18 CO 0.43 -0.33 -0.03 -0.69 0.00 0.00 0.00 175.10 174.48 1it1 s VAL 19 N -2.54 3.47 -0.27 2.92 1.01 -1.25 0.29 120.40 124.02 1it1 s VAL 19 Ca 0.31 -0.46 -0.10 0.00 0.00 0.00 0.00 61.98 61.73 1it1 s VAL 19 Cb -0.03 -2.58 -0.04 0.00 0.00 0.00 0.00 36.38 33.73 1it1 s VAL 19 CO 0.16 0.41 0.16 0.12 0.00 0.00 0.00 175.10 175.95 1it1 s PHE 20 N 1.49 3.18 -0.61 5.22 5.36 1.16 -4.81 117.98 128.97 1it1 s PHE 20 Ca 0.06 -0.06 -0.16 0.00 -0.96 0.00 0.00 56.93 55.80 1it1 s PHE 20 Cb -0.14 -2.34 0.14 0.00 -0.34 0.00 0.00 43.02 40.34 1it1 s PHE 20 CO -0.03 -0.23 0.59 -0.80 -1.46 0.00 0.00 175.22 173.30 1it1 s ASN 21 N 1.71 6.30 0.47 6.13 0.01 -1.26 -1.02 114.94 127.27 1it1 s ASN 21 Ca 0.07 -1.90 0.26 0.00 -0.71 0.00 0.00 52.86 50.59 1it1 s ASN 21 Cb -0.16 -2.23 1.31 0.00 0.41 0.00 0.00 41.25 40.58 1it1 s ASN 21 CO 0.09 -0.85 1.80 0.45 -1.51 0.00 0.00 177.10 177.07 1it1 h HIS 22 N 8.74 0.34 -0.86 2.20 3.86 -1.85 0.30 115.15 127.89 1it1 h HIS 22 Ca -0.22 0.01 0.17 0.00 -1.16 0.00 0.00 60.37 59.17 1it1 h HIS 22 Cb 1.09 -0.10 -0.10 0.00 1.06 0.00 0.00 27.41 29.35 1it1 h HIS 22 CO 0.81 0.03 0.42 1.03 0.86 0.00 0.00 177.93 181.08 1it1 h SER 23 N 0.21 0.46 0.36 2.45 0.87 -1.90 2.93 113.55 118.92 1it1 h SER 23 Ca 0.56 0.11 0.00 0.00 -1.23 0.00 0.00 61.79 61.23 1it1 h SER 23 Cb 1.79 0.05 0.00 0.00 -0.44 0.00 0.00 62.40 63.80 1it1 h SER 23 CO -0.16 0.15 0.00 0.35 -0.53 0.00 0.00 176.83 176.65 1it1 n THR 24 N -4.93 0.34 -0.01 2.23 -2.24 0.11 -2.90 114.28 106.88 1it1 n THR 24 Ca 0.18 0.08 0.00 0.00 -2.27 0.00 0.00 64.05 62.05 1it1 n THR 24 Cb 0.49 -0.74 0.00 0.00 -2.10 0.00 0.00 70.33 67.98 1it1 n THR 24 CO 0.00 0.00 0.00 1.41 -0.57 0.00 0.00 175.07 175.91 1it1 n HIS 25 N -1.27 0.00 0.14 4.78 8.25 0.46 -4.66 115.22 122.93 1it1 n HIS 25 Ca 0.10 0.00 0.18 0.00 -0.26 0.00 0.00 57.72 57.74 1it1 n HIS 25 Cb 0.16 0.00 0.64 0.00 1.12 0.00 0.00 29.99 31.91 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 0.47 2.30 116.57 121.02 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 -0.37 0.00 -2.00 0.00 0.00 179.45 177.08 1it1 n ALA 27 N -2.11 3.32 -1.94 0.07 0.00 -1.26 -4.90 120.51 113.69 1it1 n ALA 27 Ca 0.07 -0.41 -0.29 0.00 0.00 0.00 0.00 53.44 52.81 1it1 n ALA 27 Cb 0.74 -1.09 0.16 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 -2.67 2.03 -0.55 0.00 1.01 0.77 -4.98 120.40 116.02 1it1 s VAL 28 Ca 0.19 -0.09 -0.22 0.00 0.00 0.00 0.00 61.98 61.86 1it1 s VAL 28 Cb 0.19 -2.94 0.05 0.00 0.00 0.00 0.00 36.38 33.68 1it1 s VAL 28 CO 0.59 0.00 0.84 -0.54 0.00 0.00 0.00 175.10 175.99 1it1 s LYS 29 N -5.73 3.24 0.63 2.72 3.01 -1.26 -4.86 119.74 117.49 1it1 s LYS 29 Ca 0.71 -0.53 0.22 0.00 -1.01 0.00 0.00 55.97 55.36 1it1 s LYS 29 Cb -0.05 -4.09 1.03 0.00 -1.01 0.00 0.00 37.83 33.72 1it1 s LYS 29 CO 0.51 -1.44 1.54 0.00 0.51 0.00 0.00 175.35 176.47 1it1 n GLY 31 N -1.49 -1.42 0.11 0.00 0.00 -1.26 -1.67 105.19 99.46 1it1 n GLY 31 Ca 0.08 -0.24 -0.17 0.00 0.00 0.00 0.00 46.02 45.69 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 0.48 0.00 1.61 1.82 0.48 -0.11 116.42 120.71 1it1 h ASP 32 Ca 0.00 -0.51 -0.13 0.00 -0.39 0.00 0.00 57.03 56.00 1it1 h ASP 32 Cb 0.71 -0.16 -0.02 0.00 0.68 0.00 0.00 39.33 40.55 1it1 h ASP 32 CO 0.00 1.39 -0.91 0.00 -1.61 0.00 0.00 179.24 178.11 1it1 n HIS 34 N -4.52 1.76 -0.58 0.00 8.25 -0.67 -4.99 115.22 114.47 1it1 n HIS 34 Ca -0.22 -1.53 -0.21 0.00 -0.26 0.00 0.00 57.72 55.50 1it1 n HIS 34 Cb 0.51 -0.76 0.02 0.00 1.12 0.00 0.00 29.99 30.88 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 -0.25 -2.35 -2.03 4.41 -0.00 -0.05 -2.09 115.22 112.84 1it1 n HIS 35 Ca 0.34 0.10 -0.42 0.00 -0.00 0.00 0.00 57.72 57.74 1it1 n HIS 35 Cb 0.99 -0.82 -0.03 0.00 -0.00 0.00 0.00 29.99 30.13 1it1 n HIS 35 CO 0.00 0.00 0.00 -1.25 -0.00 0.00 0.00 176.34 175.09 1it1 s PRO 36 N -1.16 4.19 -0.20 -1.40 0.04 -1.26 -2.68 135.00 132.54 1it1 s PRO 36 Ca 0.22 2.17 0.15 0.00 0.04 0.00 0.00 61.00 63.59 1it1 s PRO 36 Cb -0.05 -3.89 0.59 0.00 0.04 0.00 0.00 34.50 31.18 1it1 s PRO 36 CO 0.45 -0.80 1.50 0.28 0.04 0.00 0.00 177.00 178.46 1it1 n VAL 37 N 5.31 2.42 0.00 -0.36 0.31 -1.07 -4.85 118.33 120.09 1it1 n VAL 37 Ca 0.17 -1.86 0.00 0.00 -0.01 0.00 0.00 64.34 62.64 1it1 n VAL 37 Cb 0.43 -0.27 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 -0.37 0.00 0.00 4.52 2.85 -1.26 -4.92 115.26 116.08 1it1 n ASN 38 Ca 0.24 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.71 1it1 n ASN 38 Cb 0.98 0.00 0.00 0.00 1.24 0.00 0.00 39.78 42.00 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 -0.39 3.52 8.20 0.00 -1.26 -5.06 105.19 110.21 1it1 n GLY 39 Ca 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.85 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 -0.16 1.02 -0.05 1.61 -2.85 -1.26 -5.08 119.74 112.97 1it1 s LYS 40 Ca 0.00 0.25 -0.30 0.00 -1.00 0.00 0.00 55.97 54.92 1it1 s LYS 40 Cb 0.00 0.48 -0.07 0.00 -2.06 0.00 0.00 37.83 36.18 1it1 s LYS 40 CO 0.00 -0.32 1.87 -1.21 0.10 0.00 0.00 175.35 175.80 1it1 s GLU 41 N -1.18 4.00 -0.38 1.78 2.02 -1.26 -2.59 118.70 121.08 1it1 s GLU 41 Ca -0.10 2.33 -0.27 0.00 0.02 0.00 0.00 54.97 56.94 1it1 s GLU 41 Cb -0.00 -4.13 -0.04 0.00 0.10 0.00 0.00 34.13 30.06 1it1 s GLU 41 CO 0.09 -1.10 2.11 -0.51 0.02 0.00 0.00 175.26 175.88 1it1 s ASP 42 N 4.57 5.26 -1.31 -0.19 1.01 -0.89 -4.84 116.67 120.29 1it1 s ASP 42 Ca 0.84 1.30 -0.06 0.00 0.71 0.00 0.00 52.55 55.34 1it1 s ASP 42 Cb -0.37 -2.51 0.11 0.00 1.01 0.00 0.00 42.92 41.15 1it1 s ASP 42 CO 0.36 -2.21 2.43 -1.22 0.21 0.00 0.00 175.17 174.75 1it1 n TYR 43 N 12.63 2.55 -4.31 4.23 4.01 -1.26 -4.58 117.16 130.42 1it1 n TYR 43 Ca 0.28 -2.80 -0.16 0.00 -0.16 0.00 0.00 57.90 55.06 1it1 n TYR 43 Cb 0.49 -1.85 -0.10 0.00 -0.31 0.00 0.00 39.34 37.57 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 -1.00 1.42 -0.15 -0.72 -2.07 -1.26 -5.05 119.66 110.83 1it1 s GLN 44 Ca 0.55 -1.77 -0.41 0.00 -1.82 0.00 0.00 55.36 51.91 1it1 s GLN 44 Cb 0.19 -0.18 -0.18 0.00 -1.09 0.00 0.00 33.01 31.75 1it1 s GLN 44 CO -0.10 -0.33 1.39 1.63 -1.32 0.00 0.00 175.29 176.56 1it1 n LYS 45 N -0.46 0.52 -0.33 9.60 5.02 -1.26 -4.74 118.16 126.51 1it1 n LYS 45 Ca 0.00 0.19 0.22 0.00 -2.02 0.00 0.00 58.31 56.70 1it1 n LYS 45 Cb 0.66 -1.76 0.42 0.00 -0.02 0.00 0.00 35.03 34.33 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 -2.70 6.29 -1.00 0.00 0.00 -1.26 -2.52 120.51 119.33 1it1 n ALA 47 Ca 0.30 -4.36 0.00 0.00 0.00 0.00 0.00 53.44 49.38 1it1 n ALA 47 Cb 0.98 -2.21 0.00 0.00 0.00 0.00 0.00 19.45 18.22 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 0.07 0.00 0.13 0.00 -1.04 0.03 -4.55 114.28 108.91 1it1 n THR 48 Ca 0.51 0.00 -0.01 0.00 -2.04 0.00 0.00 64.05 62.50 1it1 n THR 48 Cb 0.27 0.00 0.13 0.00 -1.82 0.00 0.00 70.33 68.90 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 -1.61 0.83 -1.33 2.41 0.00 -1.95 -3.32 119.26 114.29 1it1 h ALA 49 Ca 0.00 -0.60 -0.48 0.00 0.00 0.00 0.00 54.91 53.84 1it1 h ALA 49 Cb 0.00 -0.11 -0.41 0.00 0.00 0.00 0.00 17.79 17.28 1it1 h ALA 49 CO 0.00 0.82 -0.97 0.41 0.00 0.00 0.00 179.25 179.51 1it1 n GLY 50 N 0.53 3.79 0.00 0.00 0.00 -1.26 -4.87 105.19 103.37 1it1 n GLY 50 Ca -0.01 -2.03 0.00 0.00 0.00 0.00 0.00 46.02 43.98 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 0.33 -1.16 0.00 -0.00 -1.05 -4.34 115.22 109.00 1it1 n HIS 52 Ca 0.00 -1.60 -0.05 0.00 -0.00 0.00 0.00 57.72 56.07 1it1 n HIS 52 Cb 0.00 -1.63 0.26 0.00 -0.00 0.00 0.00 29.99 28.62 1it1 n HIS 52 CO 0.00 0.00 0.00 -0.40 -0.00 0.00 0.00 176.34 175.94 1it1 n ASP 53 N 2.71 3.96 -4.56 0.41 5.68 -1.22 -3.34 116.55 120.19 1it1 n ASP 53 Ca 0.44 -3.37 -0.42 0.00 -0.50 0.00 0.00 54.79 50.94 1it1 n ASP 53 Cb 0.75 -0.70 -0.03 0.00 -1.14 0.00 0.00 41.12 40.01 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 -1.60 6.40 0.00 -1.12 2.47 -1.16 -4.87 114.94 115.06 1it1 s ASN 54 Ca 0.51 -0.07 -0.05 0.00 0.42 0.00 0.00 52.86 53.67 1it1 s ASN 54 Cb 0.42 -2.52 -0.21 0.00 -1.45 0.00 0.00 41.25 37.49 1it1 s ASN 54 CO 0.09 -1.42 3.25 0.23 -3.72 0.00 0.00 177.10 175.53 1it1 n MET 55 N 8.17 1.77 -0.00 0.43 2.81 -1.26 -3.25 117.12 125.79 1it1 n MET 55 Ca 0.06 -0.79 0.01 0.00 -1.81 0.00 0.00 57.70 55.18 1it1 n MET 55 Cb 0.48 -1.80 -0.02 0.00 -0.71 0.00 0.00 33.22 31.18 1it1 n MET 55 CO 0.00 0.00 0.00 -3.47 1.51 0.00 0.00 175.97 174.01 1it1 n ASP 56 N 2.32 2.82 -1.01 7.83 2.03 -1.26 -4.98 116.55 124.30 1it1 n ASP 56 Ca 0.34 -0.21 -0.09 0.00 0.52 0.00 0.00 54.79 55.35 1it1 n ASP 56 Cb 0.82 1.07 -0.04 0.00 -0.72 0.00 0.00 41.12 42.26 1it1 n ASP 56 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 1it1 n LYS 57 N -1.39 -1.44 0.00 -0.67 5.02 -1.24 -4.55 118.16 113.88 1it1 n LYS 57 Ca -0.00 0.60 0.00 0.00 -2.02 0.00 0.00 58.31 56.89 1it1 n LYS 57 Cb 0.06 -4.68 0.00 0.00 -0.02 0.00 0.00 35.03 30.39 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 -1.21 0.00 0.29 1.97 5.02 -1.26 -4.73 118.16 118.24 1it1 n LYS 58 Ca -0.09 -0.25 0.16 0.00 -2.02 0.00 0.00 58.31 56.11 1it1 n LYS 58 Cb 0.37 -0.43 0.83 0.00 -0.02 0.00 0.00 35.03 35.78 1it1 n LYS 58 CO 0.00 0.00 0.00 0.22 -0.52 0.00 0.00 177.40 177.10 1it1 h ASP 59 N 0.00 0.00 -4.13 4.39 3.58 -1.92 -3.43 116.42 114.90 1it1 h ASP 59 Ca 0.00 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 1it1 h ASP 59 Cb 0.79 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.84 1it1 h ASP 59 CO 0.00 0.00 0.00 0.29 -2.88 0.00 0.00 179.24 176.65 1it1 n LYS 60 N -2.72 -2.47 -3.08 0.28 4.01 -1.26 -4.81 118.16 108.10 1it1 n LYS 60 Ca -0.02 0.00 -0.12 0.00 -0.51 0.00 0.00 58.31 57.66 1it1 n LYS 60 Cb 0.23 -4.05 -0.03 0.00 -0.51 0.00 0.00 35.03 30.67 1it1 n LYS 60 CO 0.00 0.00 0.00 0.43 -1.11 0.00 0.00 177.40 176.72 1it1 n SER 61 N -0.94 1.39 -1.13 4.39 7.64 -1.26 -5.01 113.62 118.70 1it1 n SER 61 Ca 0.00 -1.95 -0.02 0.00 1.01 0.00 0.00 58.87 57.91 1it1 n SER 61 Cb 0.37 0.39 0.11 0.00 -1.01 0.00 0.00 64.21 64.07 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 -2.18 3.18 -0.49 -0.43 0.00 -1.26 -3.46 120.51 115.87 1it1 n ALA 62 Ca -0.07 -0.76 0.00 0.00 0.00 0.00 0.00 53.44 52.61 1it1 n ALA 62 Cb 0.27 -1.08 0.00 0.00 0.00 0.00 0.00 19.45 18.64 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 0.11 -0.37 -3.12 0.00 3.00 -1.26 -4.76 118.16 111.76 1it1 n LYS 63 Ca 0.13 -0.24 -0.35 0.00 -0.00 0.00 0.00 58.31 57.85 1it1 n LYS 63 Cb 0.69 -0.73 -0.06 0.00 0.00 0.00 0.00 35.03 34.93 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 -0.02 2.52 -0.12 3.14 0.00 -1.22 -3.00 107.32 108.62 1it1 s GLY 64 Ca 0.00 0.11 -0.20 0.00 0.00 0.00 0.00 44.72 44.64 1it1 s GLY 64 CO 0.00 0.42 0.53 -1.82 0.00 0.00 0.00 173.10 172.23 1it1 h TYR 65 N 3.07 -0.01 0.00 1.90 3.20 -1.55 -3.28 116.97 120.31 1it1 h TYR 65 Ca -0.48 -0.00 -0.07 0.00 3.14 0.00 0.00 58.73 61.32 1it1 h TYR 65 Cb 1.19 0.00 -0.01 0.00 1.54 0.00 0.00 36.73 39.45 1it1 h TYR 65 CO 0.63 0.66 -0.33 -0.92 -1.64 0.00 0.00 178.16 176.56 1it1 h TYR 66 N -0.99 0.00 0.09 -3.82 5.03 -1.87 -3.23 116.97 112.18 1it1 h TYR 66 Ca -0.00 0.00 -0.00 0.00 2.58 0.00 0.00 58.73 61.30 1it1 h TYR 66 Cb 0.66 0.00 0.00 0.00 1.55 0.00 0.00 36.73 38.95 1it1 h TYR 66 CO 0.18 0.33 -0.04 1.25 -1.32 0.00 0.00 178.16 178.55 1it1 h HIS 67 N 0.00 -0.11 0.00 -3.82 2.76 -1.85 0.44 115.15 112.56 1it1 h HIS 67 Ca -0.00 -0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.16 1it1 h HIS 67 Cb 0.78 0.04 0.00 0.00 1.55 0.00 0.00 27.41 29.78 1it1 h HIS 67 CO 0.00 -0.07 0.41 0.00 -1.30 0.00 0.00 177.93 176.97 1it1 h ALA 68 N -1.94 1.32 0.06 5.26 0.00 -1.65 0.70 119.26 123.01 1it1 h ALA 68 Ca -0.01 0.00 -0.34 0.00 0.00 0.00 0.00 54.91 54.55 1it1 h ALA 68 Cb 0.09 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 17.85 1it1 h ALA 68 CO 0.02 -0.32 -1.93 -1.33 0.00 0.00 0.00 179.25 175.69 1it1 n MET 69 N -2.26 0.67 0.01 0.00 2.81 -0.98 -3.42 117.12 113.95 1it1 n MET 69 Ca -0.01 0.33 0.11 0.00 -1.81 0.00 0.00 57.70 56.32 1it1 n MET 69 Cb 0.43 -1.67 -0.12 0.00 -0.71 0.00 0.00 33.22 31.15 1it1 n MET 69 CO 0.00 0.00 0.00 0.72 1.51 0.00 0.00 175.97 178.20 1it1 n HIS 70 N -3.78 0.14 -2.70 2.03 -0.00 0.11 0.89 115.22 111.90 1it1 n HIS 70 Ca -0.37 0.04 -0.43 0.00 -0.00 0.00 0.00 57.72 56.97 1it1 n HIS 70 Cb 0.92 -0.46 -0.03 0.00 -0.00 0.00 0.00 29.99 30.43 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 -4.28 6.95 -0.14 0.41 1.11 0.23 -4.55 116.67 116.40 1it1 s ASP 71 Ca -0.03 1.12 -0.29 0.00 0.18 0.00 0.00 52.55 53.54 1it1 s ASP 71 Cb 0.14 -2.52 -0.26 0.00 1.07 0.00 0.00 42.92 41.35 1it1 s ASP 71 CO 0.88 -0.74 0.75 0.11 1.18 0.00 0.00 175.17 177.35 1it1 h LYS 72 N 7.83 0.01 -3.49 8.23 6.56 -1.89 -3.36 116.57 130.44 1it1 h LYS 72 Ca -0.21 -0.01 -0.23 0.00 -1.06 0.00 0.00 60.65 59.15 1it1 h LYS 72 Cb 1.07 0.00 0.01 0.00 -0.57 0.00 0.00 32.23 32.74 1it1 h LYS 72 CO 0.98 1.01 1.82 0.41 -2.06 0.00 0.00 179.45 181.61 1it1 n GLY 73 N 1.61 2.51 3.75 3.86 0.00 -1.26 -4.57 105.19 111.09 1it1 n GLY 73 Ca -0.11 -0.55 -0.24 0.00 0.00 0.00 0.00 46.02 45.13 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 3.72 4.08 0.33 2.61 -4.23 -1.26 -4.98 115.64 115.91 1it1 s THR 74 Ca 0.26 -1.49 0.14 0.00 -1.18 0.00 0.00 61.69 59.42 1it1 s THR 74 Cb 0.07 -3.16 0.35 0.00 1.34 0.00 0.00 72.50 71.11 1it1 s THR 74 CO -0.02 -0.28 1.48 1.17 -0.54 0.00 0.00 174.62 176.43 1it1 n LYS 75 N -0.82 -0.06 -4.58 3.99 3.00 -1.26 -4.48 118.16 113.95 1it1 n LYS 75 Ca -0.08 1.33 -0.27 0.00 -0.00 0.00 0.00 58.31 59.30 1it1 n LYS 75 Cb 0.57 -2.31 -0.09 0.00 0.00 0.00 0.00 35.03 33.21 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 -5.59 1.96 -0.27 5.64 0.08 -1.26 -5.07 117.98 113.47 1it1 s PHE 76 Ca -0.10 -1.02 -0.29 0.00 0.12 0.00 0.00 56.93 55.64 1it1 s PHE 76 Cb 0.31 -1.40 -0.01 0.00 -0.57 0.00 0.00 43.02 41.35 1it1 s PHE 76 CO 0.73 0.03 1.45 -1.59 -0.10 0.00 0.00 175.22 175.74 1it1 s LYS 77 N -3.80 3.85 0.97 0.44 -2.85 -1.26 -4.93 119.74 112.16 1it1 s LYS 77 Ca 0.24 1.42 -0.16 0.00 -1.00 0.00 0.00 55.97 56.47 1it1 s LYS 77 Cb 0.05 -3.95 0.20 0.00 -2.06 0.00 0.00 37.83 32.07 1it1 s LYS 77 CO 0.12 -1.22 1.31 -1.54 0.10 0.00 0.00 175.35 174.12 1it1 s SER 78 N 3.48 3.03 0.03 0.03 1.04 -1.26 -4.56 113.70 115.50 1it1 s SER 78 Ca 0.63 0.31 -0.16 0.00 0.48 0.00 0.00 55.95 57.21 1it1 s SER 78 Cb -0.20 -0.38 -0.08 0.00 0.10 0.00 0.00 66.02 65.45 1it1 s SER 78 CO 0.26 -2.79 1.25 0.00 0.98 0.00 0.00 173.24 172.94 1it1 h VAL 80 N -0.52 1.26 -0.46 0.00 2.07 0.22 0.30 116.25 119.13 1it1 h VAL 80 Ca -0.04 -1.25 -0.11 0.00 0.82 0.00 0.00 66.70 66.12 1it1 h VAL 80 Cb 0.42 1.61 -0.01 0.00 -1.52 0.00 0.00 31.29 31.79 1it1 h VAL 80 CO 0.03 0.36 -0.14 1.23 0.02 0.00 0.00 177.57 179.08 1it1 h GLY 81 N 1.07 0.97 1.98 2.17 0.00 -1.61 0.18 103.07 107.83 1it1 h GLY 81 Ca 0.01 -0.82 -0.06 0.00 0.00 0.00 0.00 47.33 46.45 1it1 h GLY 81 CO 0.05 0.75 -0.33 0.00 0.00 0.00 0.00 176.54 177.01 1it1 h HIS 83 N 0.00 -0.19 -0.76 0.00 3.86 -0.04 0.68 115.15 118.70 1it1 h HIS 83 Ca -0.01 -0.00 0.19 0.00 -1.16 0.00 0.00 60.37 59.39 1it1 h HIS 83 Cb 1.24 0.06 -0.04 0.00 1.06 0.00 0.00 27.41 29.73 1it1 h HIS 83 CO 0.00 0.22 0.53 1.25 0.86 0.00 0.00 177.93 180.79 1it1 h LEU 84 N -0.92 0.17 0.00 2.43 6.46 -0.76 0.11 115.31 122.79 1it1 h LEU 84 Ca -0.02 0.01 -0.08 0.00 -0.12 0.00 0.00 57.88 57.67 1it1 h LEU 84 Cb 0.50 -0.02 -0.01 0.00 -0.73 0.00 0.00 40.66 40.40 1it1 h LEU 84 CO 0.03 0.08 -0.48 -0.33 -0.62 0.00 0.00 178.44 177.12 1it1 h GLU 85 N 0.17 0.00 0.00 1.25 4.39 -1.52 -2.94 114.58 115.93 1it1 h GLU 85 Ca 0.37 0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.07 1it1 h GLU 85 Cb 1.21 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.86 1it1 h GLU 85 CO -0.07 0.79 0.22 1.15 -1.16 0.00 0.00 179.01 179.95 1it1 h THR 86 N -1.00 0.00 0.09 1.13 2.02 0.95 0.98 112.91 117.08 1it1 h THR 86 Ca -0.12 0.00 -0.32 0.00 0.77 0.00 0.00 66.41 66.74 1it1 h THR 86 Cb 0.94 0.61 -0.02 0.00 -1.74 0.00 0.00 68.15 67.94 1it1 h THR 86 CO -0.07 0.00 -1.75 0.00 0.37 0.00 0.00 175.52 174.06 1it1 h ALA 87 N 1.51 0.46 -0.99 6.16 0.00 -0.87 -3.50 119.26 122.04 1it1 h ALA 87 Ca 0.00 -1.31 0.00 0.00 0.00 0.00 0.00 54.91 53.60 1it1 h ALA 87 Cb 0.45 0.50 0.00 0.00 0.00 0.00 0.00 17.79 18.73 1it1 h ALA 87 CO 0.00 1.32 0.00 0.41 0.00 0.00 0.00 179.25 180.98 1it1 n GLY 88 N 1.76 3.04 2.26 0.00 0.00 0.34 -2.34 105.19 110.25 1it1 n GLY 88 Ca -0.22 -0.34 -0.21 0.00 0.00 0.00 0.00 46.02 45.24 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 9.15 6.18 -3.86 4.61 0.00 -1.26 -4.69 120.51 130.65 1it1 n ALA 89 Ca 0.00 -2.48 -0.29 0.00 0.00 0.00 0.00 53.44 50.67 1it1 n ALA 89 Cb 0.00 -2.05 -0.11 0.00 0.00 0.00 0.00 19.45 17.29 1it1 n ALA 89 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 1it1 n ASP 90 N 1.22 3.21 -0.29 0.00 -0.08 -0.99 -4.92 116.55 114.71 1it1 n ASP 90 Ca 0.43 -3.21 0.31 0.00 -1.51 0.00 0.00 54.79 50.81 1it1 n ASP 90 Cb 0.64 -0.80 0.48 0.00 2.34 0.00 0.00 41.12 43.78 1it1 n ASP 90 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1it1 n ALA 91 N 1.97 1.10 0.07 -1.67 0.00 -1.26 0.31 120.51 121.04 1it1 n ALA 91 Ca 0.20 0.38 -0.21 0.00 0.00 0.00 0.00 53.44 53.81 1it1 n ALA 91 Cb 0.35 -0.66 -0.12 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 0.07 0.00 0.00 0.00 -1.95 -2.68 119.26 115.27 1it1 h ALA 92 Ca 0.55 -0.74 -0.06 0.00 0.00 0.00 0.00 54.91 54.66 1it1 h ALA 92 Cb 2.93 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 20.79 1it1 h ALA 92 CO -0.01 0.70 -0.27 0.87 0.00 0.00 0.00 179.25 180.55 1it1 h LYS 93 N 0.32 0.00 0.00 0.00 1.57 0.46 -2.48 116.57 116.45 1it1 h LYS 93 Ca -0.16 0.00 -0.11 0.00 -1.87 0.00 0.00 60.65 58.51 1it1 h LYS 93 Cb 1.82 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 34.11 1it1 h LYS 93 CO 0.22 0.27 -0.50 0.87 -0.57 0.00 0.00 179.45 179.74 1it1 h LYS 94 N 0.00 0.00 0.00 3.15 1.57 -0.77 0.16 116.57 120.68 1it1 h LYS 94 Ca -0.00 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1it1 h LYS 94 Cb 0.94 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.25 1it1 h LYS 94 CO 0.03 0.50 -0.80 1.57 -0.57 0.00 0.00 179.45 180.18 1it1 h LYS 95 N 0.00 0.00 0.04 3.15 5.09 -1.27 0.79 116.57 124.37 1it1 h LYS 95 Ca -0.01 0.00 -0.36 0.00 0.09 0.00 0.00 60.65 60.38 1it1 h LYS 95 Cb 1.20 0.00 -0.04 0.00 0.10 0.00 0.00 32.23 33.49 1it1 h LYS 95 CO 0.07 0.00 -2.03 -0.85 -2.09 0.00 0.00 179.45 174.55 1it1 n GLU 96 N -2.77 0.66 -0.01 0.07 0.28 -0.95 -2.91 120.64 115.01 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 0.55 -1.64 -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 -0.40 -0.04 0.00 -1.84 3.38 -0.84 0.43 115.31 116.01 1it1 h LEU 97 Ca -0.49 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.48 1it1 h LEU 97 Cb 1.75 0.01 0.00 0.00 0.09 0.00 0.00 40.66 42.51 1it1 h LEU 97 CO -0.12 0.28 -0.99 0.35 0.09 0.00 0.00 178.44 178.05 1it1 n THR 98 N -3.81 0.59 -1.63 0.22 -2.24 -1.05 -4.74 114.28 101.62 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 -0.31 -0.07 0.00 -2.10 0.00 0.00 70.33 67.87 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 1.19 0.53 0.03 3.38 0.00 0.27 -4.87 105.19 105.73 1it1 n GLY 99 Ca 0.00 0.80 -0.00 0.00 0.00 0.00 0.00 46.02 46.82 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 -1.36 3.22 0.00 0.00 1.02 -1.26 -4.06 119.74 117.30 1it1 s LYS 101 Ca -0.00 -0.80 0.00 0.00 0.02 0.00 0.00 55.97 55.19 1it1 s LYS 101 Cb 0.00 -3.90 0.00 0.00 -0.52 0.00 0.00 37.83 33.41 1it1 s LYS 101 CO 0.01 -0.64 0.00 0.41 -0.92 0.00 0.00 175.35 174.20 1it1 n GLY 102 N 5.11 0.78 0.00 -3.33 0.00 -1.25 -5.09 105.19 101.42 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 -0.07 1.61 3.41 -1.15 -4.77 113.62 112.66 1it1 n SER 103 Ca 0.00 0.00 -0.04 0.00 -0.26 0.00 0.00 58.87 58.57 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 0.14 4.33 4.76 0.14 -4.34 118.16 124.08 1it1 n LYS 104 Ca 0.00 -0.06 0.02 0.00 -2.87 0.00 0.00 58.31 55.40 1it1 n LYS 104 Cb 0.00 -1.47 0.03 0.00 -1.84 0.00 0.00 35.03 31.75 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 3.79 0.39 0.00 8.25 -1.26 -4.44 115.22 118.71 1it1 n HIS 106 Ca 0.02 -4.02 0.03 0.00 -0.26 0.00 0.00 57.72 53.49 1it1 n HIS 106 Cb 0.73 -0.50 0.19 0.00 1.12 0.00 0.00 29.99 31.53 1it1 n HIS 106 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43