#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 4.00 -0.84 0.00 0.04 -1.26 -4.99 135.00 131.95 1it1 s PRO 2 Ca 0.00 1.62 -0.09 0.00 0.04 0.00 0.00 61.00 62.57 1it1 s PRO 2 Cb 0.00 -2.49 0.22 0.00 0.04 0.00 0.00 34.50 32.27 1it1 s PRO 2 CO 0.00 -0.31 0.75 0.15 0.04 0.00 0.00 177.00 177.63 1it1 s LYS 3 N -2.58 3.41 0.15 4.56 1.02 -1.26 -5.04 119.74 120.00 1it1 s LYS 3 Ca 0.60 -2.74 -0.31 0.00 0.02 0.00 0.00 55.97 53.55 1it1 s LYS 3 Cb -0.25 -4.21 -0.18 0.00 -0.52 0.00 0.00 37.83 32.68 1it1 s LYS 3 CO 0.30 -1.25 0.65 0.00 -0.92 0.00 0.00 175.35 174.14 1it1 n ALA 4 N 3.38 -3.06 -1.67 5.17 0.00 -1.26 -4.90 120.51 118.18 1it1 n ALA 4 Ca 0.15 0.48 -0.30 0.00 0.00 0.00 0.00 53.44 53.77 1it1 n ALA 4 Cb 0.42 -1.63 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 -0.75 2.59 0.59 0.00 0.04 -1.26 -5.00 135.00 131.21 1it1 s PRO 5 Ca 0.70 0.67 -0.20 0.00 0.04 0.00 0.00 61.00 62.21 1it1 s PRO 5 Cb -1.01 -1.97 -0.03 0.00 0.04 0.00 0.00 34.50 31.53 1it1 s PRO 5 CO 0.56 -1.27 1.31 0.00 0.04 0.00 0.00 177.00 177.63 1it1 s ALA 6 N -3.19 2.60 0.96 8.56 0.00 -1.26 -4.75 121.76 124.69 1it1 s ALA 6 Ca 0.59 1.24 -0.11 0.00 0.00 0.00 0.00 51.96 53.68 1it1 s ALA 6 Cb -0.13 -3.54 0.15 0.00 0.00 0.00 0.00 23.12 19.59 1it1 s ALA 6 CO 0.54 -1.43 0.99 -0.25 0.00 0.00 0.00 175.76 175.61 1it1 n ASP 7 N -1.45 -0.39 0.00 0.00 8.00 -1.26 -4.09 116.55 117.36 1it1 n ASP 7 Ca 0.13 0.31 0.00 0.00 0.71 0.00 0.00 54.79 55.94 1it1 n ASP 7 Cb 0.47 -1.39 0.00 0.00 -0.02 0.00 0.00 41.12 40.17 1it1 n ASP 7 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1it1 n GLY 8 N 0.61 0.95 3.68 0.44 0.00 -1.03 -4.91 105.19 104.92 1it1 n GLY 8 Ca 0.10 -0.08 -0.42 0.00 0.00 0.00 0.00 46.02 45.62 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 4.35 -0.37 0.99 0.20 0.52 -4.66 118.68 119.72 1it1 s LEU 9 Ca 0.00 2.39 -0.19 0.00 0.69 0.00 0.00 54.13 57.03 1it1 s LEU 9 Cb 0.00 -3.55 0.00 0.00 -0.43 0.00 0.00 46.19 42.21 1it1 s LEU 9 CO 0.00 -0.90 0.53 -0.54 -0.29 0.00 0.00 176.35 175.16 1it1 s LYS 10 N 3.20 3.52 -0.80 1.98 1.02 -1.26 0.39 119.74 127.80 1it1 s LYS 10 Ca 0.74 -0.23 -0.22 0.00 0.02 0.00 0.00 55.97 56.28 1it1 s LYS 10 Cb -0.37 -3.85 0.09 0.00 -0.52 0.00 0.00 37.83 33.18 1it1 s LYS 10 CO 0.32 -0.73 1.10 -1.64 -0.92 0.00 0.00 175.35 173.48 1it1 s MET 11 N 2.46 3.34 -0.19 1.68 -1.94 0.82 -4.81 119.30 120.66 1it1 s MET 11 Ca 0.19 -1.15 0.16 0.00 -1.71 0.00 0.00 55.69 53.18 1it1 s MET 11 Cb -0.15 -4.60 0.60 0.00 2.01 0.00 0.00 34.83 32.69 1it1 s MET 11 CO 0.14 -1.87 1.50 -0.40 -0.01 0.00 0.00 175.02 174.38 1it1 n ASP 12 N 7.56 4.33 -0.04 3.03 5.68 -1.26 0.17 116.55 136.02 1it1 n ASP 12 Ca 0.11 -3.00 0.23 0.00 -0.50 0.00 0.00 54.79 51.62 1it1 n ASP 12 Cb 0.48 -0.58 0.71 0.00 -1.14 0.00 0.00 41.12 40.59 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 2.32 0.00 0.00 0.11 1.79 -1.92 -3.43 116.57 115.44 1it1 h LYS 13 Ca 0.00 0.00 -0.06 0.00 -2.18 0.00 0.00 60.65 58.41 1it1 h LYS 13 Cb 1.58 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 32.22 1it1 h LYS 13 CO 0.29 0.00 -0.04 0.25 -1.08 0.00 0.00 179.45 178.87 1it1 n THR 14 N -4.24 0.00 0.18 -0.16 -2.24 -1.26 -4.96 114.28 101.60 1it1 n THR 14 Ca 0.12 -0.22 0.05 0.00 -2.27 0.00 0.00 64.05 61.73 1it1 n THR 14 Cb 0.71 -0.18 0.31 0.00 -2.10 0.00 0.00 70.33 69.07 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 -3.62 -0.78 6.56 -1.96 -3.35 116.57 113.42 1it1 h LYS 15 Ca -0.04 0.00 -0.77 0.00 -1.06 0.00 0.00 60.65 58.78 1it1 h LYS 15 Cb 0.12 0.00 -0.29 0.00 -0.57 0.00 0.00 32.23 31.49 1it1 h LYS 15 CO 0.06 0.40 0.18 -0.65 -2.06 0.00 0.00 179.45 177.39 1it1 s GLN 16 N -3.59 3.73 0.26 3.15 -0.21 -1.26 -5.04 119.66 116.70 1it1 s GLN 16 Ca 0.00 -2.92 -0.30 0.00 0.02 0.00 0.00 55.36 52.16 1it1 s GLN 16 Cb 0.11 -4.35 -0.10 0.00 1.00 0.00 0.00 33.01 29.67 1it1 s GLN 16 CO 0.70 -1.26 1.38 -1.25 -2.12 0.00 0.00 175.29 172.74 1it1 s PRO 17 N -0.70 4.31 -0.04 2.91 0.04 -1.25 -4.89 135.00 135.38 1it1 s PRO 17 Ca 0.25 2.24 0.04 0.00 0.04 0.00 0.00 61.00 63.57 1it1 s PRO 17 Cb -0.10 -3.11 -0.00 0.00 0.04 0.00 0.00 34.50 31.32 1it1 s PRO 17 CO -0.09 -0.33 -0.17 0.08 0.04 0.00 0.00 177.00 176.54 1it1 s VAL 18 N -0.30 1.38 -0.24 -0.36 1.01 0.13 -4.86 120.40 117.16 1it1 s VAL 18 Ca 0.56 -0.70 -0.21 0.00 0.00 0.00 0.00 61.98 61.62 1it1 s VAL 18 Cb -0.40 -1.19 -0.02 0.00 0.00 0.00 0.00 36.38 34.77 1it1 s VAL 18 CO 0.45 0.40 0.68 -0.69 0.00 0.00 0.00 175.10 175.94 1it1 s VAL 19 N -0.03 4.95 -0.22 2.92 1.01 -1.25 0.29 120.40 128.07 1it1 s VAL 19 Ca -0.02 1.25 -0.14 0.00 0.00 0.00 0.00 61.98 63.08 1it1 s VAL 19 Cb -0.11 -3.98 -0.04 0.00 0.00 0.00 0.00 36.38 32.25 1it1 s VAL 19 CO 0.02 0.02 0.30 0.12 0.00 0.00 0.00 175.10 175.55 1it1 s PHE 20 N 2.48 3.34 -0.55 5.22 5.36 1.29 -4.78 117.98 130.34 1it1 s PHE 20 Ca 0.29 0.45 -0.12 0.00 -0.96 0.00 0.00 56.93 56.59 1it1 s PHE 20 Cb -0.16 -2.42 0.14 0.00 -0.34 0.00 0.00 43.02 40.24 1it1 s PHE 20 CO 0.09 0.01 0.46 -0.80 -1.46 0.00 0.00 175.22 173.52 1it1 s ASN 21 N 1.07 6.00 0.45 6.13 0.02 -1.26 -0.35 114.94 127.00 1it1 s ASN 21 Ca 0.14 -2.00 0.25 0.00 -1.02 0.00 0.00 52.86 50.22 1it1 s ASN 21 Cb -0.14 -2.11 1.26 0.00 0.02 0.00 0.00 41.25 40.28 1it1 s ASN 21 CO 0.07 -0.73 1.80 0.45 0.02 0.00 0.00 177.10 178.70 1it1 h HIS 22 N 8.48 0.41 -0.87 2.20 3.86 -1.85 0.25 115.15 127.62 1it1 h HIS 22 Ca -0.20 0.01 0.19 0.00 -1.16 0.00 0.00 60.37 59.22 1it1 h HIS 22 Cb 1.07 -0.12 -0.11 0.00 1.06 0.00 0.00 27.41 29.31 1it1 h HIS 22 CO 0.73 0.04 0.39 1.03 0.86 0.00 0.00 177.93 180.98 1it1 h SER 23 N 0.25 0.36 0.03 2.45 0.87 -1.91 2.48 113.55 118.08 1it1 h SER 23 Ca 0.56 0.14 0.00 0.00 -1.23 0.00 0.00 61.79 61.26 1it1 h SER 23 Cb 1.70 0.10 0.00 0.00 -0.44 0.00 0.00 62.40 63.77 1it1 h SER 23 CO -0.18 0.06 0.00 0.41 -0.53 0.00 0.00 176.83 176.59 1it1 n THR 24 N -5.00 0.01 -0.01 2.23 -1.04 0.87 -3.14 114.28 108.20 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 0.58 -0.57 0.00 0.00 -1.82 0.00 0.00 70.33 68.52 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 -1.02 0.00 -0.21 -1.42 8.25 0.63 -4.69 115.22 116.76 1it1 n HIS 25 Ca 0.20 0.00 0.30 0.00 -0.26 0.00 0.00 57.72 57.97 1it1 n HIS 25 Cb 0.10 0.00 0.73 0.00 1.12 0.00 0.00 29.99 31.94 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 -0.00 -0.41 1.57 0.33 2.06 116.57 120.12 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 -0.07 0.00 -0.57 0.00 0.00 179.45 178.81 1it1 n ALA 27 N -2.70 2.70 -1.95 3.86 0.00 -1.26 -4.85 120.51 116.31 1it1 n ALA 27 Ca 0.20 -0.25 -0.27 0.00 0.00 0.00 0.00 53.44 53.12 1it1 n ALA 27 Cb 1.05 -1.37 0.13 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 -2.39 2.11 -0.53 0.00 1.01 0.70 -5.00 120.40 116.30 1it1 s VAL 28 Ca 0.32 -0.27 -0.22 0.00 0.00 0.00 0.00 61.98 61.81 1it1 s VAL 28 Cb 0.20 -2.85 0.05 0.00 0.00 0.00 0.00 36.38 33.78 1it1 s VAL 28 CO 0.45 0.00 0.82 -0.54 0.00 0.00 0.00 175.10 175.83 1it1 s LYS 29 N -5.47 3.25 0.61 2.72 3.01 -1.26 -4.86 119.74 117.74 1it1 s LYS 29 Ca 0.68 -0.49 0.25 0.00 -1.01 0.00 0.00 55.97 55.39 1it1 s LYS 29 Cb -0.06 -4.07 1.10 0.00 -1.01 0.00 0.00 37.83 33.79 1it1 s LYS 29 CO 0.48 -1.38 1.55 0.00 0.51 0.00 0.00 175.35 176.51 1it1 n GLY 31 N -1.56 -1.33 0.11 0.00 0.00 -1.26 -1.66 105.19 99.49 1it1 n GLY 31 Ca 0.12 -0.30 -0.15 0.00 0.00 0.00 0.00 46.02 45.70 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 0.41 0.00 1.61 1.82 0.53 -1.41 116.42 119.39 1it1 h ASP 32 Ca 0.00 -0.43 -0.05 0.00 -0.39 0.00 0.00 57.03 56.16 1it1 h ASP 32 Cb 0.60 -0.13 -0.01 0.00 0.68 0.00 0.00 39.33 40.46 1it1 h ASP 32 CO 0.00 1.32 -0.69 0.00 -1.61 0.00 0.00 179.24 178.26 1it1 n HIS 34 N -4.57 1.26 -0.75 0.00 8.25 -0.67 -4.98 115.22 113.76 1it1 n HIS 34 Ca -0.13 -1.84 -0.28 0.00 -0.26 0.00 0.00 57.72 55.22 1it1 n HIS 34 Cb 0.36 -1.22 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 0.96 -2.80 -1.87 4.41 1.44 -0.53 -3.60 115.22 113.23 1it1 n HIS 35 Ca 0.39 0.18 -0.43 0.00 -2.01 0.00 0.00 57.72 55.85 1it1 n HIS 35 Cb 0.61 -1.06 -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 -1.50 3.31 0.22 -1.40 0.04 -1.26 -3.52 135.00 130.88 1it1 s PRO 36 Ca 0.29 1.66 0.11 0.00 0.04 0.00 0.00 61.00 63.10 1it1 s PRO 36 Cb -0.05 -4.25 -0.05 0.00 0.04 0.00 0.00 34.50 30.20 1it1 s PRO 36 CO 0.57 -1.89 -0.22 0.08 0.04 0.00 0.00 177.00 175.58 1it1 s VAL 37 N 7.23 2.32 -0.84 -0.36 1.01 0.56 -4.63 120.40 125.69 1it1 s VAL 37 Ca 0.87 -2.16 0.00 0.00 0.00 0.00 0.00 61.98 60.69 1it1 s VAL 37 Cb -0.26 -2.15 0.00 0.00 0.00 0.00 0.00 36.38 33.96 1it1 s VAL 37 CO 0.34 -0.25 0.00 -3.20 0.00 0.00 0.00 175.10 171.99 1it1 n ASN 38 N -0.06 -2.29 0.00 3.32 4.05 -1.26 0.32 115.26 119.34 1it1 n ASN 38 Ca -0.10 0.22 0.00 0.00 0.45 0.00 0.00 54.58 55.15 1it1 n ASN 38 Cb 0.58 -2.27 0.00 0.00 1.23 0.00 0.00 39.78 39.32 1it1 n ASN 38 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 177.26 174.82 1it1 n GLY 39 N -0.25 1.09 3.06 8.20 0.00 -1.26 -5.01 105.19 111.02 1it1 n GLY 39 Ca -0.08 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 -0.67 0.26 -0.20 1.61 -2.85 0.94 -5.04 119.74 113.79 1it1 s LYS 40 Ca 0.00 0.09 -0.28 0.00 -1.00 0.00 0.00 55.97 54.78 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 -0.04 2.04 -1.21 0.10 0.00 0.00 175.35 176.24 1it1 s GLU 41 N -0.24 3.39 -0.56 1.78 2.02 -1.26 -0.32 118.70 123.51 1it1 s GLU 41 Ca -0.03 1.97 -0.26 0.00 0.02 0.00 0.00 54.97 56.66 1it1 s GLU 41 Cb -0.03 -4.27 -0.04 0.00 0.10 0.00 0.00 34.13 29.89 1it1 s GLU 41 CO 0.01 -1.80 2.05 -0.51 0.02 0.00 0.00 175.26 175.02 1it1 s ASP 42 N 6.90 5.00 -0.46 -0.19 1.11 -1.23 -4.81 116.67 122.98 1it1 s ASP 42 Ca 0.92 0.63 -0.07 0.00 0.18 0.00 0.00 52.55 54.21 1it1 s ASP 42 Cb -0.32 -2.52 -0.22 0.00 1.07 0.00 0.00 42.92 40.94 1it1 s ASP 42 CO 0.35 -2.53 3.44 -1.22 1.18 0.00 0.00 175.17 176.38 1it1 n TYR 43 N 13.78 0.69 -4.43 4.23 4.01 -1.26 -4.71 117.16 129.47 1it1 n TYR 43 Ca 0.26 -1.95 -0.21 0.00 -0.16 0.00 0.00 57.90 55.85 1it1 n TYR 43 Cb 0.53 -1.84 -0.11 0.00 -0.31 0.00 0.00 39.34 37.61 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 1.28 1.59 0.17 -0.72 -2.07 -1.26 -5.04 119.66 113.61 1it1 s GLN 44 Ca 0.68 -1.86 -0.30 0.00 -1.82 0.00 0.00 55.36 52.05 1it1 s GLN 44 Cb 0.28 -0.86 -0.17 0.00 -1.09 0.00 0.00 33.01 31.17 1it1 s GLN 44 CO -0.02 -0.15 0.68 1.63 -1.32 0.00 0.00 175.29 176.11 1it1 n LYS 45 N -0.63 0.14 -0.24 9.60 5.02 -1.26 -4.80 118.16 125.99 1it1 n LYS 45 Ca -0.03 0.05 0.02 0.00 -2.02 0.00 0.00 58.31 56.33 1it1 n LYS 45 Cb 0.66 -1.18 0.15 0.00 -0.02 0.00 0.00 35.03 34.63 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 -2.44 6.28 -0.86 0.00 0.00 -1.26 -2.59 120.51 119.64 1it1 n ALA 47 Ca 0.12 -2.77 -0.36 0.00 0.00 0.00 0.00 53.44 50.43 1it1 n ALA 47 Cb 0.31 -2.06 0.09 0.00 0.00 0.00 0.00 19.45 17.79 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 0.94 0.00 -0.56 0.00 -1.04 -0.76 -4.06 114.28 108.81 1it1 n THR 48 Ca 0.46 -0.17 -0.24 0.00 -2.04 0.00 0.00 64.05 62.07 1it1 n THR 48 Cb 0.59 -0.27 -0.04 0.00 -1.82 0.00 0.00 70.33 68.79 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 -3.80 2.62 0.00 2.41 0.00 -1.26 -1.68 120.51 118.79 1it1 n ALA 49 Ca -0.01 -1.78 0.00 0.00 0.00 0.00 0.00 53.44 51.65 1it1 n ALA 49 Cb 0.68 -3.11 0.00 0.00 0.00 0.00 0.00 19.45 17.02 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 4.21 0.99 0.00 0.00 0.00 -1.26 -5.08 105.19 104.04 1it1 n GLY 50 Ca 0.32 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.34 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 -0.93 0.11 0.16 0.00 8.25 -1.07 -4.15 115.22 117.60 1it1 n HIS 52 Ca 0.00 -1.34 -0.05 0.00 -0.26 0.00 0.00 57.72 56.06 1it1 n HIS 52 Cb 0.00 -0.24 0.10 0.00 1.12 0.00 0.00 29.99 30.97 1it1 n HIS 52 CO 0.00 0.00 0.00 -3.47 0.64 0.00 0.00 176.34 173.51 1it1 n ASP 53 N -1.20 3.16 -4.62 0.41 2.03 -1.26 -0.81 116.55 114.27 1it1 n ASP 53 Ca 0.19 -2.54 -0.43 0.00 0.52 0.00 0.00 54.79 52.53 1it1 n ASP 53 Cb 0.71 -0.61 -0.02 0.00 -0.72 0.00 0.00 41.12 40.47 1it1 n ASP 53 CO 0.00 0.00 0.00 0.54 -1.92 0.00 0.00 177.20 175.82 1it1 s ASN 54 N -0.05 6.75 -0.04 1.67 4.22 -1.26 -4.87 114.94 121.37 1it1 s ASN 54 Ca 0.22 0.70 0.03 0.00 -2.14 0.00 0.00 52.86 51.67 1it1 s ASN 54 Cb 0.18 -2.55 0.15 0.00 1.28 0.00 0.00 41.25 40.31 1it1 s ASN 54 CO 0.05 -1.11 0.74 0.23 -2.04 0.00 0.00 177.10 174.97 1it1 n MET 55 N 7.47 1.70 0.05 3.55 2.81 -1.26 -3.60 117.12 127.84 1it1 n MET 55 Ca 0.12 -0.57 0.13 0.00 -1.81 0.00 0.00 57.70 55.57 1it1 n MET 55 Cb 0.48 -1.63 0.51 0.00 -0.71 0.00 0.00 33.22 31.87 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 0.11 0.39 -1.68 7.83 -0.08 -1.26 -4.86 116.55 117.00 1it1 n ASP 56 Ca 0.05 0.54 -0.05 0.00 -1.51 0.00 0.00 54.79 53.82 1it1 n ASP 56 Cb 0.42 -0.64 -0.01 0.00 2.34 0.00 0.00 41.12 43.22 1it1 n ASP 56 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 1it1 n LYS 57 N -1.87 -1.75 0.00 -0.67 5.02 -1.25 -4.47 118.16 113.18 1it1 n LYS 57 Ca 0.06 0.26 0.00 0.00 -2.02 0.00 0.00 58.31 56.61 1it1 n LYS 57 Cb 0.37 -4.53 0.00 0.00 -0.02 0.00 0.00 35.03 30.85 1it1 n LYS 57 CO 0.00 0.00 0.00 0.36 -0.52 0.00 0.00 177.40 177.24 1it1 n LYS 58 N -1.84 1.99 -1.50 1.97 -0.00 -1.26 -4.88 118.16 112.65 1it1 n LYS 58 Ca -0.05 0.00 -0.43 0.00 -0.00 0.00 0.00 58.31 57.83 1it1 n LYS 58 Cb 0.31 -0.52 -0.08 0.00 -0.00 0.00 0.00 35.03 34.74 1it1 n LYS 58 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.40 173.93 1it1 n ASP 59 N -0.41 1.67 -1.50 -5.58 2.03 -1.26 -4.76 116.55 106.74 1it1 n ASP 59 Ca 0.00 0.01 -0.09 0.00 0.52 0.00 0.00 54.79 55.23 1it1 n ASP 59 Cb 0.02 -1.28 0.06 0.00 -0.72 0.00 0.00 41.12 39.19 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 8.58 1.47 -0.02 -0.67 4.76 -1.26 -4.18 118.16 126.84 1it1 n LYS 60 Ca 0.47 -1.09 0.00 0.00 -2.87 0.00 0.00 58.31 54.82 1it1 n LYS 60 Cb 0.29 -1.43 0.00 0.00 -1.84 0.00 0.00 35.03 32.05 1it1 n LYS 60 CO 0.00 0.00 0.00 0.43 -1.37 0.00 0.00 177.40 176.46 1it1 n SER 61 N 0.03 1.10 -1.88 4.39 7.64 -1.26 -5.00 113.62 118.63 1it1 n SER 61 Ca 0.22 -0.01 -0.15 0.00 1.01 0.00 0.00 58.87 59.93 1it1 n SER 61 Cb 0.86 0.00 0.16 0.00 -1.01 0.00 0.00 64.21 64.22 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 4.69 -2.14 -0.43 0.00 -1.26 -4.10 120.51 114.27 1it1 n ALA 62 Ca 0.00 -2.10 0.02 0.00 0.00 0.00 0.00 53.44 51.36 1it1 n ALA 62 Cb 0.00 -1.31 0.02 0.00 0.00 0.00 0.00 19.45 18.16 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 -0.60 0.10 -4.70 0.00 0.00 -1.26 -4.83 118.16 106.87 1it1 n LYS 63 Ca 0.42 -1.53 -0.28 0.00 0.00 0.00 0.00 58.31 56.93 1it1 n LYS 63 Cb 1.34 -0.38 -0.17 0.00 0.00 0.00 0.00 35.03 35.82 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 -1.54 1.00 0.04 3.14 0.00 -1.26 -3.98 107.32 104.73 1it1 s GLY 64 Ca 0.16 -0.65 -0.13 0.00 0.00 0.00 0.00 44.72 44.10 1it1 s GLY 64 CO -0.07 0.05 1.20 -1.82 0.00 0.00 0.00 173.10 172.46 1it1 h TYR 65 N 7.06 -0.55 -0.22 1.90 3.20 -1.03 -3.01 116.97 124.31 1it1 h TYR 65 Ca -0.28 0.01 0.02 0.00 3.14 0.00 0.00 58.73 61.62 1it1 h TYR 65 Cb 1.20 0.23 -0.03 0.00 1.54 0.00 0.00 36.73 39.67 1it1 h TYR 65 CO 0.48 -0.22 -0.13 -0.92 -1.64 0.00 0.00 178.16 175.72 1it1 h TYR 66 N -0.29 -0.43 0.00 -3.82 5.03 -1.83 -1.17 116.97 114.46 1it1 h TYR 66 Ca -0.01 0.03 0.00 0.00 2.58 0.00 0.00 58.73 61.33 1it1 h TYR 66 Cb 0.28 0.22 0.00 0.00 1.55 0.00 0.00 36.73 38.78 1it1 h TYR 66 CO -0.32 -0.08 0.00 1.58 -1.32 0.00 0.00 178.16 178.02 1it1 n HIS 67 N -3.50 0.00 0.08 -3.82 -0.00 -1.18 0.15 115.22 106.94 1it1 n HIS 67 Ca 0.00 0.00 0.18 0.00 0.46 0.00 0.00 57.72 58.36 1it1 n HIS 67 Cb 0.06 0.00 0.49 0.00 -0.12 0.00 0.00 29.99 30.42 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 -1.94 2.26 0.05 1.57 0.00 -1.47 1.12 119.26 120.85 1it1 h ALA 68 Ca 0.00 -0.02 -0.33 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 -1.06 -1.85 -1.33 0.00 0.00 0.00 179.25 175.00 1it1 n MET 69 N -3.13 0.69 -0.00 0.00 2.81 0.17 -2.97 117.12 114.69 1it1 n MET 69 Ca 0.10 0.28 0.05 0.00 -1.81 0.00 0.00 57.70 56.32 1it1 n MET 69 Cb 0.98 -1.75 -0.07 0.00 -0.71 0.00 0.00 33.22 31.68 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 -3.23 0.00 -2.38 2.03 -0.00 0.39 0.19 115.22 112.23 1it1 n HIS 70 Ca -0.24 0.00 -0.29 0.00 -0.00 0.00 0.00 57.72 57.19 1it1 n HIS 70 Cb 1.05 -0.03 0.00 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 -2.24 6.28 -0.02 0.41 1.11 0.36 -4.54 116.67 118.02 1it1 s ASP 71 Ca 0.03 1.13 -0.05 0.00 0.18 0.00 0.00 52.55 53.83 1it1 s ASP 71 Cb 0.09 -2.34 -0.03 0.00 1.07 0.00 0.00 42.92 41.71 1it1 s ASP 71 CO 0.47 -0.67 -0.11 0.29 1.18 0.00 0.00 175.17 176.33 1it1 n LYS 72 N -2.35 0.18 -0.51 8.23 4.01 -1.26 -2.98 118.16 123.47 1it1 n LYS 72 Ca 0.03 0.07 -0.14 0.00 -0.51 0.00 0.00 58.31 57.76 1it1 n LYS 72 Cb 0.55 -0.81 -0.02 0.00 -0.51 0.00 0.00 35.03 34.24 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 2.70 2.60 3.88 0.72 0.00 -1.26 -4.55 105.19 109.29 1it1 n GLY 73 Ca -0.09 -0.58 -0.21 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 4.54 0.49 2.61 -4.23 -1.26 -4.95 115.64 116.56 1it1 s THR 74 Ca 0.28 -1.25 0.42 0.00 -1.18 0.00 0.00 61.69 59.96 1it1 s THR 74 Cb 0.08 -3.51 0.63 0.00 1.34 0.00 0.00 72.50 71.04 1it1 s THR 74 CO -0.02 -0.31 1.48 1.17 -0.54 0.00 0.00 174.62 176.40 1it1 n LYS 75 N -1.31 -0.01 -4.21 3.99 3.00 -1.26 -4.48 118.16 113.87 1it1 n LYS 75 Ca -0.07 1.08 -0.15 0.00 -0.00 0.00 0.00 58.31 59.18 1it1 n LYS 75 Cb 0.58 -2.37 -0.09 0.00 0.00 0.00 0.00 35.03 33.15 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 -4.89 1.34 -0.24 5.64 0.08 -1.26 -5.09 117.98 113.56 1it1 s PHE 76 Ca -0.05 -1.45 -0.29 0.00 0.12 0.00 0.00 56.93 55.26 1it1 s PHE 76 Cb 0.27 -0.54 -0.03 0.00 -0.57 0.00 0.00 43.02 42.15 1it1 s PHE 76 CO 0.83 -0.79 1.68 -1.59 -0.10 0.00 0.00 175.22 175.24 1it1 s LYS 77 N -3.78 3.69 0.81 0.44 -2.85 -1.26 -4.91 119.74 111.88 1it1 s LYS 77 Ca 0.38 1.64 -0.14 0.00 -1.00 0.00 0.00 55.97 56.85 1it1 s LYS 77 Cb 0.04 -4.08 0.19 0.00 -2.06 0.00 0.00 37.83 31.92 1it1 s LYS 77 CO 0.19 -1.42 1.07 -1.13 0.10 0.00 0.00 175.35 174.15 1it1 n SER 78 N 8.88 -0.09 0.05 0.03 3.41 -1.26 -4.62 113.62 120.01 1it1 n SER 78 Ca 0.20 -1.36 -0.02 0.00 -0.26 0.00 0.00 58.87 57.43 1it1 n SER 78 Cb 0.45 -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 -0.13 1.13 -0.46 0.00 2.07 -0.53 -0.43 116.25 117.91 1it1 h VAL 80 Ca -0.01 -1.23 -0.09 0.00 0.82 0.00 0.00 66.70 66.18 1it1 h VAL 80 Cb 0.09 1.69 -0.02 0.00 -1.52 0.00 0.00 31.29 31.53 1it1 h VAL 80 CO 0.02 0.34 -0.07 1.23 0.02 0.00 0.00 177.57 179.11 1it1 h GLY 81 N 1.23 0.92 2.00 2.17 0.00 -1.50 0.17 103.07 108.07 1it1 h GLY 81 Ca -0.00 -0.73 0.00 0.00 0.00 0.00 0.00 47.33 46.60 1it1 h GLY 81 CO 0.04 0.67 0.00 0.00 0.00 0.00 0.00 176.54 177.25 1it1 h HIS 83 N 0.00 -0.13 -0.60 0.00 3.86 -0.47 0.43 115.15 118.24 1it1 h HIS 83 Ca 0.00 -0.00 0.18 0.00 -1.16 0.00 0.00 60.37 59.38 1it1 h HIS 83 Cb 0.85 0.04 -0.02 0.00 1.06 0.00 0.00 27.41 29.34 1it1 h HIS 83 CO 0.00 -0.06 0.60 1.25 0.86 0.00 0.00 177.93 180.58 1it1 h LEU 84 N -1.04 0.00 0.10 2.43 6.46 -0.77 0.05 115.31 122.55 1it1 h LEU 84 Ca -0.01 0.00 -0.36 0.00 -0.12 0.00 0.00 57.88 57.38 1it1 h LEU 84 Cb 0.13 0.00 -0.03 0.00 -0.73 0.00 0.00 40.66 40.03 1it1 h LEU 84 CO 0.02 0.00 -2.04 -0.62 -0.62 0.00 0.00 178.44 175.18 1it1 n GLU 85 N -3.75 0.74 0.00 1.25 -0.58 -1.18 -3.88 120.64 113.23 1it1 n GLU 85 Ca 0.12 0.26 0.05 0.00 -0.42 0.00 0.00 57.16 57.17 1it1 n GLU 85 Cb 0.82 -1.68 0.24 0.00 -0.57 0.00 0.00 31.44 30.25 1it1 n GLU 85 CO 0.00 0.00 0.00 2.41 -0.48 0.00 0.00 177.13 179.06 1it1 n THR 86 N -3.50 0.90 -0.00 2.62 -1.04 0.15 -1.99 114.28 111.42 1it1 n THR 86 Ca -0.34 0.22 -0.10 0.00 -2.04 0.00 0.00 64.05 61.79 1it1 n THR 86 Cb 1.02 -1.06 -0.14 0.00 -1.82 0.00 0.00 70.33 68.34 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 2.44 0.65 -5.77 2.41 0.00 -1.24 -3.50 119.26 114.26 1it1 h ALA 87 Ca 0.00 -1.37 -0.15 0.00 0.00 0.00 0.00 54.91 53.40 1it1 h ALA 87 Cb 0.11 0.42 0.00 0.00 0.00 0.00 0.00 17.79 18.33 1it1 h ALA 87 CO 0.00 1.49 -0.47 0.41 0.00 0.00 0.00 179.25 180.67 1it1 n GLY 88 N 1.59 -1.13 4.15 0.00 0.00 -0.84 -2.89 105.19 106.07 1it1 n GLY 88 Ca -0.16 0.75 -0.43 0.00 0.00 0.00 0.00 46.02 46.18 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 -1.46 -2.43 -3.73 4.61 0.00 -1.26 -4.89 120.51 111.35 1it1 n ALA 89 Ca -0.05 -0.55 -0.29 0.00 0.00 0.00 0.00 53.44 52.55 1it1 n ALA 89 Cb 0.55 -2.05 -0.12 0.00 0.00 0.00 0.00 19.45 17.83 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 -3.77 3.64 0.52 0.00 -1.08 -1.14 -4.95 116.67 109.89 1it1 s ASP 90 Ca 0.36 -3.08 0.38 0.00 -0.52 0.00 0.00 52.55 49.70 1it1 s ASP 90 Cb -0.20 -1.15 1.32 0.00 -1.46 0.00 0.00 42.92 41.43 1it1 s ASP 90 CO 0.97 -0.20 1.33 0.00 0.52 0.00 0.00 175.17 177.80 1it1 n ALA 91 N 2.95 1.45 -0.00 3.66 0.00 -1.26 0.26 120.51 127.56 1it1 n ALA 91 Ca 0.15 0.50 -0.17 0.00 0.00 0.00 0.00 53.44 53.92 1it1 n ALA 91 Cb 0.37 -0.87 -0.11 0.00 0.00 0.00 0.00 19.45 18.84 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 0.75 0.08 0.00 0.00 0.00 -1.95 -1.91 119.26 116.23 1it1 h ALA 92 Ca 0.72 -0.54 -0.12 0.00 0.00 0.00 0.00 54.91 54.97 1it1 h ALA 92 Cb 3.18 0.03 -0.02 0.00 0.00 0.00 0.00 17.79 20.98 1it1 h ALA 92 CO -0.01 0.30 -0.55 0.87 0.00 0.00 0.00 179.25 179.86 1it1 h LYS 93 N -0.16 0.00 0.00 0.00 1.57 0.33 -2.70 116.57 115.61 1it1 h LYS 93 Ca -0.06 0.00 -0.09 0.00 -1.87 0.00 0.00 60.65 58.62 1it1 h LYS 93 Cb 1.24 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.54 1it1 h LYS 93 CO 0.10 0.55 -0.45 0.87 -0.57 0.00 0.00 179.45 179.96 1it1 h LYS 94 N 0.00 0.00 0.00 3.15 1.57 0.11 0.42 116.57 121.82 1it1 h LYS 94 Ca -0.01 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.77 1it1 h LYS 94 Cb 1.32 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.63 1it1 h LYS 94 CO 0.07 0.45 -0.59 1.57 -0.57 0.00 0.00 179.45 180.38 1it1 h LYS 95 N 0.00 0.00 0.02 3.15 5.09 -1.26 0.20 116.57 123.78 1it1 h LYS 95 Ca -0.00 0.00 -0.40 0.00 0.09 0.00 0.00 60.65 60.34 1it1 h LYS 95 Cb 1.10 0.00 -0.06 0.00 0.10 0.00 0.00 32.23 33.37 1it1 h LYS 95 CO 0.06 0.00 -2.34 -0.85 -2.09 0.00 0.00 179.45 174.23 1it1 n GLU 96 N -2.72 0.64 -0.03 0.07 0.28 -1.03 -2.41 120.64 115.44 1it1 n GLU 96 Ca 0.02 0.23 -0.04 0.00 -0.16 0.00 0.00 57.16 57.21 1it1 n GLU 96 Cb 0.52 -1.56 -0.03 0.00 1.43 0.00 0.00 31.44 31.81 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 -0.35 -0.05 -0.17 -1.84 3.38 -0.32 -0.50 115.31 115.47 1it1 h LEU 97 Ca -0.58 -0.20 0.00 0.00 0.09 0.00 0.00 57.88 57.20 1it1 h LEU 97 Cb 1.79 0.01 0.00 0.00 0.09 0.00 0.00 40.66 42.56 1it1 h LEU 97 CO -0.17 0.54 -0.70 0.35 0.09 0.00 0.00 178.44 178.55 1it1 n THR 98 N -4.79 0.00 -1.67 0.22 -2.24 -1.00 -4.77 114.28 100.04 1it1 n THR 98 Ca -0.03 -0.04 -0.47 0.00 -2.27 0.00 0.00 64.05 61.24 1it1 n THR 98 Cb 0.12 0.72 -0.04 0.00 -2.10 0.00 0.00 70.33 69.03 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 1.48 1.54 0.04 3.38 0.00 0.69 -4.88 105.19 107.43 1it1 n GLY 99 Ca 0.06 0.85 -0.00 0.00 0.00 0.00 0.00 46.02 46.93 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 -4.04 4.17 -2.68 0.00 5.02 -1.26 -4.19 118.16 115.17 1it1 n LYS 101 Ca -0.00 -2.71 -0.03 0.00 -2.02 0.00 0.00 58.31 53.55 1it1 n LYS 101 Cb 0.00 -2.08 0.13 0.00 -0.02 0.00 0.00 35.03 33.05 1it1 n LYS 101 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1it1 n GLY 102 N 0.69 1.86 0.00 0.72 0.00 -1.26 -5.02 105.19 102.17 1it1 n GLY 102 Ca 0.24 -0.16 0.00 0.00 0.00 0.00 0.00 46.02 46.10 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 -1.29 0.00 -0.06 1.61 3.41 -1.01 -4.39 113.62 111.89 1it1 n SER 103 Ca -0.14 0.00 -0.01 0.00 -0.26 0.00 0.00 58.87 58.46 1it1 n SER 103 Cb 0.87 0.00 -0.15 0.00 -0.26 0.00 0.00 64.21 64.67 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 0.84 0.14 4.33 4.76 -0.20 -4.26 118.16 123.77 1it1 n LYS 104 Ca 0.00 -0.08 0.03 0.00 -2.87 0.00 0.00 58.31 55.39 1it1 n LYS 104 Cb 0.00 -1.47 0.06 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 -3.26 3.09 0.00 0.00 8.25 -1.26 -4.59 115.22 117.45 1it1 n HIS 106 Ca 0.02 -3.97 0.00 0.00 -0.26 0.00 0.00 57.72 53.51 1it1 n HIS 106 Cb 0.71 -0.48 0.00 0.00 1.12 0.00 0.00 29.99 31.35 1it1 n HIS 106 CO 0.00 0.00 0.00 0.43 0.64 0.00 0.00 176.34 177.41