#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 4.50 -0.96 0.00 0.04 -1.26 -4.97 135.00 132.34 1it1 s PRO 2 Ca 0.00 1.85 -0.14 0.00 0.04 0.00 0.00 61.00 62.75 1it1 s PRO 2 Cb 0.00 -3.25 0.20 0.00 0.04 0.00 0.00 34.50 31.49 1it1 s PRO 2 CO 0.00 -0.09 1.01 0.15 0.04 0.00 0.00 177.00 178.12 1it1 s LYS 3 N -0.15 3.80 0.16 4.56 1.02 -1.26 -5.01 119.74 122.86 1it1 s LYS 3 Ca 0.53 -2.48 -0.30 0.00 0.02 0.00 0.00 55.97 53.74 1it1 s LYS 3 Cb -0.32 -4.65 -0.18 0.00 -0.52 0.00 0.00 37.83 32.16 1it1 s LYS 3 CO 0.36 -1.46 0.63 0.00 -0.92 0.00 0.00 175.35 173.96 1it1 n ALA 4 N 4.52 -3.03 -1.64 5.17 0.00 -1.26 -4.89 120.51 119.38 1it1 n ALA 4 Ca 0.21 0.47 -0.31 0.00 0.00 0.00 0.00 53.44 53.82 1it1 n ALA 4 Cb 0.45 -1.64 0.05 0.00 0.00 0.00 0.00 19.45 18.32 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 -0.80 2.85 1.19 0.00 0.04 -1.26 -5.02 135.00 132.00 1it1 s PRO 5 Ca 0.69 0.81 -0.18 0.00 0.04 0.00 0.00 61.00 62.37 1it1 s PRO 5 Cb -1.00 -1.99 0.23 0.00 0.04 0.00 0.00 34.50 31.78 1it1 s PRO 5 CO 0.56 -1.12 0.48 0.00 0.04 0.00 0.00 177.00 176.95 1it1 n ALA 6 N -3.13 -3.31 -2.03 8.56 0.00 -1.26 -4.72 120.51 114.63 1it1 n ALA 6 Ca 0.07 -1.38 -0.28 0.00 0.00 0.00 0.00 53.44 51.85 1it1 n ALA 6 Cb 0.54 -1.45 0.03 0.00 0.00 0.00 0.00 19.45 18.57 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 -2.26 5.79 0.00 0.00 1.01 -1.26 -4.30 116.67 115.64 1it1 s ASP 7 Ca 0.56 0.99 0.00 0.00 0.71 0.00 0.00 52.55 54.81 1it1 s ASP 7 Cb -0.13 -2.00 0.00 0.00 1.01 0.00 0.00 42.92 41.80 1it1 s ASP 7 CO 0.55 -1.02 0.00 0.61 0.21 0.00 0.00 175.17 175.53 1it1 n GLY 8 N -2.67 0.84 3.67 0.21 0.00 -1.12 -4.93 105.19 101.20 1it1 n GLY 8 Ca 0.05 -0.15 -0.44 0.00 0.00 0.00 0.00 46.02 45.48 1it1 n GLY 8 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 1it1 n LEU 9 N 0.00 3.95 -4.51 0.99 0.00 -0.36 -4.57 117.00 112.50 1it1 n LEU 9 Ca 0.00 0.95 -0.41 0.00 0.00 0.00 0.00 56.01 56.55 1it1 n LEU 9 Cb 0.00 -1.50 -0.10 0.00 0.00 0.00 0.00 43.42 41.82 1it1 n LEU 9 CO 0.00 0.12 -0.08 -0.54 0.00 0.00 0.00 177.39 176.89 1it1 s LYS 10 N 3.76 3.33 -0.59 1.96 1.02 -1.26 0.34 119.74 128.31 1it1 s LYS 10 Ca 0.87 -0.74 -0.23 0.00 0.02 0.00 0.00 55.97 55.90 1it1 s LYS 10 Cb -0.51 -3.86 0.05 0.00 -0.52 0.00 0.00 37.83 32.99 1it1 s LYS 10 CO 0.43 -0.56 0.91 0.00 -0.92 0.00 0.00 175.35 175.21 1it1 s MET 11 N 1.75 3.22 -0.17 1.68 0.23 0.81 -4.83 119.30 121.99 1it1 s MET 11 Ca 0.07 -0.55 0.16 0.00 -1.03 0.00 0.00 55.69 54.33 1it1 s MET 11 Cb -0.18 -4.12 0.56 0.00 -1.53 0.00 0.00 34.83 29.56 1it1 s MET 11 CO 0.11 -1.58 1.47 -0.40 -2.03 0.00 0.00 175.02 172.58 1it1 n ASP 12 N 7.40 4.12 -0.22 -1.18 5.75 -1.26 -0.30 116.55 130.86 1it1 n ASP 12 Ca -0.01 -2.87 0.31 0.00 -0.01 0.00 0.00 54.79 52.21 1it1 n ASP 12 Cb 0.46 -0.53 0.73 0.00 -1.03 0.00 0.00 41.12 40.75 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 2.29 0.00 -5.67 0.11 1.79 -1.91 -3.41 116.57 109.76 1it1 h LYS 13 Ca 0.00 0.00 -0.61 0.00 -2.18 0.00 0.00 60.65 57.86 1it1 h LYS 13 Cb 1.45 0.00 -0.11 0.00 -1.58 0.00 0.00 32.23 32.00 1it1 h LYS 13 CO 0.24 0.00 -0.52 0.95 -1.08 0.00 0.00 179.45 179.04 1it1 s THR 14 N -4.93 1.89 0.65 -0.16 -4.23 -1.26 -4.99 115.64 102.60 1it1 s THR 14 Ca -0.05 -1.85 0.40 0.00 -1.18 0.00 0.00 61.69 59.01 1it1 s THR 14 Cb 0.22 -2.74 0.42 0.00 1.34 0.00 0.00 72.50 71.73 1it1 s THR 14 CO 0.77 0.00 2.32 0.11 -0.54 0.00 0.00 174.62 177.28 1it1 h LYS 15 N 1.47 0.00 -3.48 3.99 1.57 -1.97 -3.24 116.57 114.91 1it1 h LYS 15 Ca -0.43 0.00 -0.76 0.00 -1.87 0.00 0.00 60.65 57.59 1it1 h LYS 15 Cb 1.27 0.00 -0.31 0.00 0.08 0.00 0.00 32.23 33.27 1it1 h LYS 15 CO 0.74 0.00 0.18 -0.65 -0.57 0.00 0.00 179.45 179.15 1it1 s GLN 16 N -4.29 3.74 0.22 3.15 -0.21 -1.26 -5.04 119.66 115.97 1it1 s GLN 16 Ca -0.05 -3.17 -0.30 0.00 0.02 0.00 0.00 55.36 51.86 1it1 s GLN 16 Cb 0.13 -4.28 -0.09 0.00 1.00 0.00 0.00 33.01 29.77 1it1 s GLN 16 CO 0.44 -1.25 1.35 -1.25 -2.12 0.00 0.00 175.29 172.46 1it1 s PRO 17 N -1.17 4.35 0.26 2.91 0.04 -1.22 -4.88 135.00 135.29 1it1 s PRO 17 Ca 0.28 2.14 0.12 0.00 0.04 0.00 0.00 61.00 63.58 1it1 s PRO 17 Cb -0.09 -3.16 -0.05 0.00 0.04 0.00 0.00 34.50 31.24 1it1 s PRO 17 CO -0.10 -0.30 -0.18 0.08 0.04 0.00 0.00 177.00 176.54 1it1 s VAL 18 N 0.02 2.58 -0.23 -0.36 1.01 0.59 -4.84 120.40 119.17 1it1 s VAL 18 Ca 0.57 -2.28 -0.05 0.00 0.00 0.00 0.00 61.98 60.22 1it1 s VAL 18 Cb -0.38 -2.34 -0.02 0.00 0.00 0.00 0.00 36.38 33.64 1it1 s VAL 18 CO 0.40 -0.35 -0.00 -0.69 0.00 0.00 0.00 175.10 174.47 1it1 s VAL 19 N -2.34 3.71 -0.29 2.92 1.01 -1.25 0.28 120.40 124.44 1it1 s VAL 19 Ca 0.29 -0.38 -0.11 0.00 0.00 0.00 0.00 61.98 61.78 1it1 s VAL 19 Cb -0.06 -2.71 -0.03 0.00 0.00 0.00 0.00 36.38 33.58 1it1 s VAL 19 CO 0.15 0.39 0.18 0.12 0.00 0.00 0.00 175.10 175.94 1it1 s PHE 20 N 1.53 3.20 -0.65 5.22 5.36 1.06 -4.80 117.98 128.89 1it1 s PHE 20 Ca 0.06 -0.11 -0.17 0.00 -0.96 0.00 0.00 56.93 55.75 1it1 s PHE 20 Cb -0.15 -2.38 0.13 0.00 -0.34 0.00 0.00 43.02 40.29 1it1 s PHE 20 CO -0.01 -0.27 0.71 -0.80 -1.46 0.00 0.00 175.22 173.40 1it1 s ASN 21 N 1.71 6.33 0.49 6.13 0.02 -1.26 -1.22 114.94 127.13 1it1 s ASN 21 Ca 0.06 -1.79 0.29 0.00 -1.02 0.00 0.00 52.86 50.40 1it1 s ASN 21 Cb -0.16 -2.28 1.36 0.00 0.02 0.00 0.00 41.25 40.20 1it1 s ASN 21 CO 0.09 -0.96 1.81 0.45 0.02 0.00 0.00 177.10 178.51 1it1 h HIS 22 N 8.85 0.26 -0.80 2.20 3.86 -1.85 0.32 115.15 127.99 1it1 h HIS 22 Ca -0.18 0.01 0.13 0.00 -1.16 0.00 0.00 60.37 59.17 1it1 h HIS 22 Cb 1.08 -0.07 -0.09 0.00 1.06 0.00 0.00 27.41 29.38 1it1 h HIS 22 CO 0.88 0.02 0.39 1.03 0.86 0.00 0.00 177.93 181.12 1it1 h SER 23 N 0.16 0.48 0.33 2.45 0.87 -1.90 2.70 113.55 118.63 1it1 h SER 23 Ca 0.55 0.08 0.00 0.00 -1.23 0.00 0.00 61.79 61.19 1it1 h SER 23 Cb 1.86 0.01 0.00 0.00 -0.44 0.00 0.00 62.40 63.83 1it1 h SER 23 CO -0.12 0.22 0.00 0.35 -0.53 0.00 0.00 176.83 176.75 1it1 n THR 24 N -4.88 0.43 -0.00 2.23 -2.24 0.11 -2.77 114.28 107.15 1it1 n THR 24 Ca 0.15 0.11 0.00 0.00 -2.27 0.00 0.00 64.05 62.04 1it1 n THR 24 Cb 0.38 -0.80 0.00 0.00 -2.10 0.00 0.00 70.33 67.81 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 0.13 4.78 8.25 0.34 -4.66 115.22 122.79 1it1 n HIS 25 Ca 0.09 0.00 0.18 0.00 -0.26 0.00 0.00 57.72 57.73 1it1 n HIS 25 Cb 0.14 0.00 0.60 0.00 1.12 0.00 0.00 29.99 31.85 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 0.44 2.45 116.57 121.14 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 0.00 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.33 1it1 h LYS 26 CO 0.00 0.00 -0.42 0.00 -2.00 0.00 0.00 179.45 177.03 1it1 n ALA 27 N -2.08 3.43 -1.94 0.07 0.00 -1.26 -4.91 120.51 113.82 1it1 n ALA 27 Ca 0.07 -0.45 -0.29 0.00 0.00 0.00 0.00 53.44 52.77 1it1 n ALA 27 Cb 0.80 -1.03 0.17 0.00 0.00 0.00 0.00 19.45 19.38 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 -2.65 2.02 -0.54 0.00 1.01 0.82 -4.98 120.40 116.08 1it1 s VAL 28 Ca 0.19 -0.08 -0.23 0.00 0.00 0.00 0.00 61.98 61.86 1it1 s VAL 28 Cb 0.18 -2.94 0.05 0.00 0.00 0.00 0.00 36.38 33.67 1it1 s VAL 28 CO 0.60 0.00 0.87 -0.54 0.00 0.00 0.00 175.10 176.03 1it1 s LYS 29 N -5.76 3.28 0.62 2.72 3.01 -1.26 -4.85 119.74 117.49 1it1 s LYS 29 Ca 0.72 -0.42 0.23 0.00 -1.01 0.00 0.00 55.97 55.49 1it1 s LYS 29 Cb -0.05 -4.07 1.08 0.00 -1.01 0.00 0.00 37.83 33.78 1it1 s LYS 29 CO 0.51 -1.43 1.56 0.00 0.51 0.00 0.00 175.35 176.50 1it1 n GLY 31 N -1.52 -1.31 0.11 0.00 0.00 -1.26 -1.75 105.19 99.46 1it1 n GLY 31 Ca 0.10 -0.30 -0.16 0.00 0.00 0.00 0.00 46.02 45.65 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 0.44 0.00 1.61 1.82 0.55 -1.57 116.42 119.26 1it1 h ASP 32 Ca 0.00 -0.45 -0.05 0.00 -0.39 0.00 0.00 57.03 56.13 1it1 h ASP 32 Cb 0.58 -0.14 -0.01 0.00 0.68 0.00 0.00 39.33 40.44 1it1 h ASP 32 CO 0.00 1.34 -0.69 0.00 -1.61 0.00 0.00 179.24 178.28 1it1 n HIS 34 N -4.57 1.28 -0.74 0.00 8.25 -0.72 -4.98 115.22 113.73 1it1 n HIS 34 Ca -0.13 -1.85 -0.27 0.00 -0.26 0.00 0.00 57.72 55.22 1it1 n HIS 34 Cb 0.36 -1.27 0.03 0.00 1.12 0.00 0.00 29.99 30.23 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 1.00 -3.86 -1.91 4.41 1.44 -0.59 -3.58 115.22 112.13 1it1 n HIS 35 Ca 0.41 -0.02 -0.40 0.00 -2.01 0.00 0.00 57.72 55.70 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 -1.48 2.85 0.14 -1.40 0.04 -1.26 -3.42 135.00 130.46 1it1 s PRO 36 Ca 0.30 1.16 0.05 0.00 0.04 0.00 0.00 61.00 62.55 1it1 s PRO 36 Cb -0.13 -4.35 -0.04 0.00 0.04 0.00 0.00 34.50 30.02 1it1 s PRO 36 CO 0.61 -2.44 0.11 0.08 0.04 0.00 0.00 177.00 175.40 1it1 s VAL 37 N 8.71 4.44 -0.84 -0.36 1.01 0.40 -4.39 120.40 129.36 1it1 s VAL 37 Ca 0.80 -1.01 0.00 0.00 0.00 0.00 0.00 61.98 61.76 1it1 s VAL 37 Cb -0.19 -3.22 0.00 0.00 0.00 0.00 0.00 36.38 32.97 1it1 s VAL 37 CO 0.28 -0.04 0.00 -3.20 0.00 0.00 0.00 175.10 172.14 1it1 n ASN 38 N -0.09 -2.39 0.00 3.32 2.85 -1.26 0.32 115.26 118.01 1it1 n ASN 38 Ca -0.09 0.23 0.00 0.00 -0.11 0.00 0.00 54.58 54.61 1it1 n ASN 38 Cb 0.54 -2.33 0.00 0.00 1.24 0.00 0.00 39.78 39.23 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 -0.29 1.27 2.98 8.20 0.00 -1.26 -5.02 105.19 111.07 1it1 n GLY 39 Ca -0.09 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.79 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 -0.65 0.41 -0.28 1.61 -2.85 0.95 -5.00 119.74 113.93 1it1 s LYS 40 Ca 0.00 -0.34 -0.29 0.00 -1.00 0.00 0.00 55.97 54.34 1it1 s LYS 40 Cb 0.00 -0.32 -0.02 0.00 -2.06 0.00 0.00 37.83 35.43 1it1 s LYS 40 CO 0.00 0.08 1.65 -1.21 0.10 0.00 0.00 175.35 175.97 1it1 s GLU 41 N -0.55 3.62 -0.64 1.78 2.02 -1.26 0.15 118.70 123.83 1it1 s GLU 41 Ca -0.02 1.50 -0.27 0.00 0.02 0.00 0.00 54.97 56.21 1it1 s GLU 41 Cb -0.04 -4.09 -0.01 0.00 0.10 0.00 0.00 34.13 30.08 1it1 s GLU 41 CO -0.00 -1.51 1.78 -0.51 0.02 0.00 0.00 175.26 175.04 1it1 s ASP 42 N 4.82 5.39 -0.99 -0.19 1.11 -1.22 -4.83 116.67 120.77 1it1 s ASP 42 Ca 0.73 0.21 -0.08 0.00 0.18 0.00 0.00 52.55 53.59 1it1 s ASP 42 Cb -0.23 -2.53 -0.16 0.00 1.07 0.00 0.00 42.92 41.07 1it1 s ASP 42 CO 0.31 -2.31 3.21 -1.22 1.18 0.00 0.00 175.17 176.34 1it1 n TYR 43 N 12.30 1.46 -4.52 4.23 4.01 -1.26 -4.70 117.16 128.69 1it1 n TYR 43 Ca 0.18 -2.46 -0.25 0.00 -0.16 0.00 0.00 57.90 55.22 1it1 n TYR 43 Cb 0.52 -2.14 -0.11 0.00 -0.31 0.00 0.00 39.34 37.30 1it1 n TYR 43 CO 0.00 0.00 0.00 -0.65 -0.46 0.00 0.00 176.86 175.75 1it1 s GLN 44 N 1.73 1.75 0.04 -0.72 -1.52 -1.26 -5.07 119.66 114.61 1it1 s GLN 44 Ca 0.68 -1.92 -0.39 0.00 -1.95 0.00 0.00 55.36 51.79 1it1 s GLN 44 Cb 0.23 -1.48 -0.18 0.00 -0.22 0.00 0.00 33.01 31.36 1it1 s GLN 44 CO -0.04 0.06 1.20 1.63 -0.25 0.00 0.00 175.29 177.90 1it1 n LYS 45 N -0.75 0.54 -0.33 2.91 5.02 -1.26 -4.74 118.16 119.55 1it1 n LYS 45 Ca -0.05 0.20 0.22 0.00 -2.02 0.00 0.00 58.31 56.66 1it1 n LYS 45 Cb 0.64 -1.76 0.42 0.00 -0.02 0.00 0.00 35.03 34.31 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 -2.76 6.49 -0.82 0.00 0.00 -1.26 -2.42 120.51 119.73 1it1 n ALA 47 Ca 0.30 -3.58 -0.34 0.00 0.00 0.00 0.00 53.44 49.81 1it1 n ALA 47 Cb 1.00 -2.13 0.11 0.00 0.00 0.00 0.00 19.45 18.43 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 0.35 0.00 -0.54 0.00 -1.04 0.10 -4.36 114.28 108.79 1it1 n THR 48 Ca 0.51 -0.24 -0.25 0.00 -2.04 0.00 0.00 64.05 62.03 1it1 n THR 48 Cb 0.40 -0.39 -0.04 0.00 -1.82 0.00 0.00 70.33 68.47 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 -3.71 2.39 0.00 2.41 0.00 -1.26 -1.50 120.51 118.84 1it1 n ALA 49 Ca 0.01 -1.82 0.00 0.00 0.00 0.00 0.00 53.44 51.63 1it1 n ALA 49 Cb 0.62 -3.15 0.00 0.00 0.00 0.00 0.00 19.45 16.91 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 4.28 0.85 0.00 0.00 0.00 -1.26 -5.09 105.19 103.97 1it1 n GLY 50 Ca 0.33 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.35 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 -0.75 2.52 -0.65 0.00 8.25 -1.02 -4.29 115.22 119.28 1it1 n HIS 52 Ca 0.00 -2.30 -0.18 0.00 -0.26 0.00 0.00 57.72 54.98 1it1 n HIS 52 Cb 0.00 -0.64 0.13 0.00 1.12 0.00 0.00 29.99 30.61 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 -0.84 3.55 -4.58 0.41 -0.08 -1.24 -2.41 116.55 111.36 1it1 n ASP 53 Ca 0.46 -3.19 -0.42 0.00 -1.51 0.00 0.00 54.79 50.13 1it1 n ASP 53 Cb 0.90 -0.75 -0.02 0.00 2.34 0.00 0.00 41.12 43.58 1it1 n ASP 53 CO 0.00 0.00 0.00 0.21 0.12 0.00 0.00 177.20 177.53 1it1 s ASN 54 N -0.70 6.41 0.00 1.67 2.47 -1.17 -4.86 114.94 118.77 1it1 s ASN 54 Ca 0.42 0.08 0.00 0.00 0.42 0.00 0.00 52.86 53.78 1it1 s ASN 54 Cb 0.35 -2.55 0.00 0.00 -1.45 0.00 0.00 41.25 37.60 1it1 s ASN 54 CO 0.08 -1.52 1.13 0.23 -3.72 0.00 0.00 177.10 173.31 1it1 n MET 55 N 8.52 0.98 -0.00 0.43 2.81 -1.26 -3.37 117.12 125.23 1it1 n MET 55 Ca 0.08 0.00 0.09 0.00 -1.81 0.00 0.00 57.70 56.07 1it1 n MET 55 Cb 0.49 -1.01 -0.12 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 0.66 0.86 -1.65 7.83 -0.08 -1.26 -4.94 116.55 117.98 1it1 n ASP 56 Ca 0.00 -0.85 -0.06 0.00 -1.51 0.00 0.00 54.79 52.37 1it1 n ASP 56 Cb 0.49 1.11 -0.02 0.00 2.34 0.00 0.00 41.12 45.04 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 -1.55 -1.69 0.00 -0.67 5.02 -1.22 -4.53 118.16 113.51 1it1 n LYS 57 Ca 0.03 0.32 0.00 0.00 -2.02 0.00 0.00 58.31 56.64 1it1 n LYS 57 Cb 0.33 -4.60 0.00 0.00 -0.02 0.00 0.00 35.03 30.75 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 -1.85 2.86 -1.54 1.97 -0.00 -1.26 -4.85 118.16 113.48 1it1 n LYS 58 Ca -0.06 0.00 -0.39 0.00 -0.00 0.00 0.00 58.31 57.85 1it1 n LYS 58 Cb 0.33 -0.67 -0.05 0.00 -0.00 0.00 0.00 35.03 34.64 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 -0.72 2.22 -0.06 -5.58 -0.08 -1.26 -4.75 116.55 106.31 1it1 n ASP 59 Ca 0.00 -0.21 0.01 0.00 -1.51 0.00 0.00 54.79 53.09 1it1 n ASP 59 Cb 0.07 -1.47 0.06 0.00 2.34 0.00 0.00 41.12 42.13 1it1 n ASP 59 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 1it1 n LYS 60 N 8.82 1.08 0.00 -0.67 4.76 -1.26 -4.15 118.16 126.74 1it1 n LYS 60 Ca 0.40 -0.13 0.00 0.00 -2.87 0.00 0.00 58.31 55.71 1it1 n LYS 60 Cb 0.43 -1.05 0.00 0.00 -1.84 0.00 0.00 35.03 32.57 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 -0.42 0.00 -2.14 4.39 7.64 -1.26 -4.95 113.62 116.88 1it1 n SER 61 Ca 0.02 0.00 -0.16 0.00 1.01 0.00 0.00 58.87 59.75 1it1 n SER 61 Cb 0.04 0.00 0.24 0.00 -1.01 0.00 0.00 64.21 63.47 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 5.16 -0.48 -0.43 0.00 -1.26 -4.18 120.51 116.32 1it1 n ALA 62 Ca 0.00 -2.65 0.00 0.00 0.00 0.00 0.00 53.44 50.79 1it1 n ALA 62 Cb 0.00 -1.36 0.00 0.00 0.00 0.00 0.00 19.45 18.09 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 -0.69 -0.45 -2.99 0.00 0.00 -1.26 -4.79 118.16 107.97 1it1 n LYS 63 Ca 0.52 -0.28 -0.33 0.00 0.00 0.00 0.00 58.31 58.22 1it1 n LYS 63 Cb 1.55 -0.76 -0.06 0.00 0.00 0.00 0.00 35.03 35.76 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 2.33 0.17 3.14 0.00 -1.26 -3.05 107.32 108.64 1it1 s GLY 64 Ca 0.00 0.17 0.18 0.00 0.00 0.00 0.00 44.72 45.06 1it1 s GLY 64 CO 0.00 0.40 1.09 -1.82 0.00 0.00 0.00 173.10 172.77 1it1 h TYR 65 N 2.06 0.00 0.01 1.90 3.20 -1.48 -3.35 116.97 119.31 1it1 h TYR 65 Ca -0.48 0.00 -0.36 0.00 3.14 0.00 0.00 58.73 61.03 1it1 h TYR 65 Cb 1.18 0.00 -0.06 0.00 1.54 0.00 0.00 36.73 39.39 1it1 h TYR 65 CO 0.62 0.42 -2.24 0.98 -1.64 0.00 0.00 178.16 176.30 1it1 n TYR 66 N -2.96 0.31 0.00 -3.82 4.19 -1.26 -4.22 117.16 109.39 1it1 n TYR 66 Ca -0.04 0.10 0.00 0.00 3.31 0.00 0.00 57.90 61.27 1it1 n TYR 66 Cb 0.74 -1.05 0.00 0.00 0.49 0.00 0.00 39.34 39.52 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 -2.97 0.00 0.21 2.98 -0.00 -1.26 -0.18 115.22 114.00 1it1 n HIS 67 Ca -0.32 0.00 0.12 0.00 0.46 0.00 0.00 57.72 57.97 1it1 n HIS 67 Cb 1.09 -0.40 0.40 0.00 -0.12 0.00 0.00 29.99 30.97 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 -1.97 1.98 0.06 1.57 0.00 -1.82 0.98 119.26 120.06 1it1 h ALA 68 Ca 0.00 -0.01 -0.34 0.00 0.00 0.00 0.00 54.91 54.57 1it1 h ALA 68 Cb 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 17.79 17.77 1it1 h ALA 68 CO 0.00 -0.89 -1.88 -1.33 0.00 0.00 0.00 179.25 175.15 1it1 n MET 69 N -2.88 0.67 0.05 0.00 2.81 -0.97 -3.65 117.12 113.15 1it1 n MET 69 Ca 0.04 0.35 0.11 0.00 -1.81 0.00 0.00 57.70 56.40 1it1 n MET 69 Cb 0.86 -1.68 -0.07 0.00 -0.71 0.00 0.00 33.22 31.63 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 -3.85 0.54 -2.74 2.03 -0.00 0.74 0.76 115.22 112.71 1it1 n HIS 70 Ca -0.36 0.16 -0.42 0.00 -0.00 0.00 0.00 57.72 57.09 1it1 n HIS 70 Cb 0.91 -0.75 -0.03 0.00 -0.00 0.00 0.00 29.99 30.12 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 -4.94 7.09 -0.06 0.41 1.11 0.33 -4.52 116.67 116.09 1it1 s ASP 71 Ca -0.03 1.36 -0.16 0.00 0.18 0.00 0.00 52.55 53.89 1it1 s ASP 71 Cb 0.12 -2.52 -0.30 0.00 1.07 0.00 0.00 42.92 41.29 1it1 s ASP 71 CO 0.84 -0.53 0.72 0.07 1.18 0.00 0.00 175.17 177.46 1it1 h LYS 72 N 7.33 0.34 -3.12 8.23 2.10 -1.89 -3.37 116.57 126.19 1it1 h LYS 72 Ca -0.25 -0.57 -0.33 0.00 -2.00 0.00 0.00 60.65 57.49 1it1 h LYS 72 Cb 1.11 0.21 0.00 0.00 -0.90 0.00 0.00 32.23 32.65 1it1 h LYS 72 CO 0.90 1.28 2.02 0.41 -2.00 0.00 0.00 179.45 182.05 1it1 n GLY 73 N 1.75 2.98 3.83 0.07 0.00 -1.26 -4.56 105.19 107.99 1it1 n GLY 73 Ca -0.21 -0.88 -0.22 0.00 0.00 0.00 0.00 46.02 44.72 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 2.86 3.53 0.28 2.61 -4.23 -1.26 -4.99 115.64 114.43 1it1 s THR 74 Ca 0.43 -1.44 -0.04 0.00 -1.18 0.00 0.00 61.69 59.46 1it1 s THR 74 Cb 0.13 -3.16 0.42 0.00 1.34 0.00 0.00 72.50 71.24 1it1 s THR 74 CO -0.03 -0.19 1.49 1.17 -0.54 0.00 0.00 174.62 176.52 1it1 n LYS 75 N -1.31 -0.08 -4.70 3.99 4.81 -1.26 -4.55 118.16 115.06 1it1 n LYS 75 Ca -0.03 1.47 -0.32 0.00 -0.87 0.00 0.00 58.31 58.56 1it1 n LYS 75 Cb 0.60 -2.25 -0.07 0.00 0.02 0.00 0.00 35.03 33.33 1it1 n LYS 75 CO 0.00 0.00 0.00 1.19 1.17 0.00 0.00 177.40 179.76 1it1 n PHE 76 N -5.50 0.98 -2.32 5.64 3.72 -1.26 -5.07 117.46 113.66 1it1 n PHE 76 Ca 0.18 -2.61 -0.43 0.00 -0.05 0.00 0.00 57.45 54.55 1it1 n PHE 76 Cb 0.59 -0.27 -0.02 0.00 -0.94 0.00 0.00 39.48 38.83 1it1 n PHE 76 CO 0.00 0.00 0.00 -1.59 -0.05 0.00 0.00 176.76 175.12 1it1 s LYS 77 N -3.83 3.88 0.99 -1.08 -2.85 -1.26 -4.92 119.74 110.68 1it1 s LYS 77 Ca 0.05 1.40 -0.17 0.00 -1.00 0.00 0.00 55.97 56.24 1it1 s LYS 77 Cb 0.00 -3.93 0.22 0.00 -2.06 0.00 0.00 37.83 32.06 1it1 s LYS 77 CO 0.03 -1.17 1.32 -1.54 0.10 0.00 0.00 175.35 174.10 1it1 s SER 78 N 3.25 2.82 0.02 0.03 1.04 -1.26 -4.58 113.70 115.01 1it1 s SER 78 Ca 0.61 0.24 -0.13 0.00 0.48 0.00 0.00 55.95 57.15 1it1 s SER 78 Cb -0.20 -0.25 -0.07 0.00 0.10 0.00 0.00 66.02 65.61 1it1 s SER 78 CO 0.25 -2.92 1.19 0.00 0.98 0.00 0.00 173.24 172.74 1it1 h VAL 80 N -0.42 0.89 -0.36 0.00 2.07 0.05 0.12 116.25 118.60 1it1 h VAL 80 Ca -0.04 -1.16 -0.09 0.00 0.82 0.00 0.00 66.70 66.23 1it1 h VAL 80 Cb 0.33 1.69 -0.01 0.00 -1.52 0.00 0.00 31.29 31.78 1it1 h VAL 80 CO 0.04 0.29 -0.14 1.23 0.02 0.00 0.00 177.57 179.01 1it1 h GLY 81 N 1.45 0.80 2.00 2.17 0.00 -1.60 0.98 103.07 108.88 1it1 h GLY 81 Ca -0.00 -0.70 -0.19 0.00 0.00 0.00 0.00 47.33 46.44 1it1 h GLY 81 CO 0.04 0.64 -0.90 0.00 0.00 0.00 0.00 176.54 176.31 1it1 h HIS 83 N 0.00 -0.55 -0.79 0.00 3.86 -0.56 1.76 115.15 118.87 1it1 h HIS 83 Ca -0.01 -0.01 0.22 0.00 -1.16 0.00 0.00 60.37 59.41 1it1 h HIS 83 Cb 1.62 0.18 -0.04 0.00 1.06 0.00 0.00 27.41 30.24 1it1 h HIS 83 CO 0.00 -0.22 0.56 1.25 0.86 0.00 0.00 177.93 180.38 1it1 h LEU 84 N -0.91 0.07 0.02 2.43 6.46 -0.90 0.13 115.31 122.60 1it1 h LEU 84 Ca -0.06 0.01 -0.17 0.00 -0.12 0.00 0.00 57.88 57.54 1it1 h LEU 84 Cb 0.57 -0.01 -0.02 0.00 -0.73 0.00 0.00 40.66 40.48 1it1 h LEU 84 CO 0.10 0.03 -0.90 -0.33 -0.62 0.00 0.00 178.44 176.72 1it1 h GLU 85 N 0.07 0.04 0.00 1.25 4.39 -1.43 -2.89 114.58 116.01 1it1 h GLU 85 Ca 0.38 -0.08 0.00 0.00 0.34 0.00 0.00 59.36 60.01 1it1 h GLU 85 Cb 1.42 0.03 0.00 0.00 -0.10 0.00 0.00 28.75 30.10 1it1 h GLU 85 CO -0.03 1.04 0.05 2.41 -1.16 0.00 0.00 179.01 181.31 1it1 n THR 86 N -4.39 0.97 -0.05 1.13 -1.04 0.60 -1.18 114.28 110.32 1it1 n THR 86 Ca -0.24 0.74 -0.14 0.00 -2.04 0.00 0.00 64.05 62.37 1it1 n THR 86 Cb 0.66 -1.74 -0.14 0.00 -1.82 0.00 0.00 70.33 67.29 1it1 n THR 86 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1it1 n ALA 87 N -1.75 1.31 -0.97 2.41 0.00 0.36 -5.03 120.51 116.85 1it1 n ALA 87 Ca -0.01 -0.90 0.00 0.00 0.00 0.00 0.00 53.44 52.53 1it1 n ALA 87 Cb 0.08 -0.53 0.00 0.00 0.00 0.00 0.00 19.45 19.00 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 1.85 3.16 2.45 0.00 0.00 -0.32 -2.30 105.19 110.03 1it1 n GLY 88 Ca -0.30 -0.27 -0.26 0.00 0.00 0.00 0.00 46.02 45.19 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 9.83 6.43 -3.90 4.61 0.00 -1.26 -4.73 120.51 131.49 1it1 n ALA 89 Ca 0.00 -2.96 -0.28 0.00 0.00 0.00 0.00 53.44 50.19 1it1 n ALA 89 Cb 0.00 -2.14 -0.12 0.00 0.00 0.00 0.00 19.45 17.19 1it1 n ALA 89 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1it1 s ASP 90 N 0.43 4.71 0.54 0.00 -1.08 -0.97 -4.93 116.67 115.36 1it1 s ASP 90 Ca 0.59 -3.71 0.38 0.00 -0.52 0.00 0.00 52.55 49.29 1it1 s ASP 90 Cb 0.38 -1.62 1.30 0.00 -1.46 0.00 0.00 42.92 41.52 1it1 s ASP 90 CO -0.21 -0.11 1.35 0.00 0.52 0.00 0.00 175.17 176.72 1it1 n ALA 91 N 2.16 1.43 -0.01 3.66 0.00 -1.26 0.31 120.51 126.81 1it1 n ALA 91 Ca 0.17 0.49 -0.17 0.00 0.00 0.00 0.00 53.44 53.93 1it1 n ALA 91 Cb 0.35 -0.86 -0.09 0.00 0.00 0.00 0.00 19.45 18.85 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 0.19 0.00 0.00 0.00 -1.95 -3.00 119.26 115.24 1it1 h ALA 92 Ca 0.71 -0.58 -0.10 0.00 0.00 0.00 0.00 54.91 54.94 1it1 h ALA 92 Cb 3.21 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 21.00 1it1 h ALA 92 CO -0.01 0.51 -0.46 0.87 0.00 0.00 0.00 179.25 180.16 1it1 h LYS 93 N 0.24 0.00 0.00 0.00 1.57 0.46 -2.07 116.57 116.77 1it1 h LYS 93 Ca -0.07 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.71 1it1 h LYS 93 Cb 1.36 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.67 1it1 h LYS 93 CO 0.14 0.46 0.00 1.63 -0.57 0.00 0.00 179.45 181.12 1it1 n LYS 94 N -3.31 0.79 -0.02 3.15 5.02 0.19 -1.30 118.16 122.68 1it1 n LYS 94 Ca 0.01 0.00 -0.07 0.00 -2.02 0.00 0.00 58.31 56.24 1it1 n LYS 94 Cb 0.67 -1.50 -0.02 0.00 -0.02 0.00 0.00 35.03 34.15 1it1 n LYS 94 CO 0.00 0.00 0.00 1.17 -0.52 0.00 0.00 177.40 178.05 1it1 n LYS 95 N -1.02 0.22 -0.28 1.97 4.81 -1.10 -1.90 118.16 120.85 1it1 n LYS 95 Ca 0.19 0.09 0.07 0.00 -0.87 0.00 0.00 58.31 57.79 1it1 n LYS 95 Cb 0.10 -0.87 0.22 0.00 0.02 0.00 0.00 35.03 34.50 1it1 n LYS 95 CO 0.00 0.00 0.00 0.93 1.17 0.00 0.00 177.40 179.50 1it1 h GLU 96 N -0.39 0.54 0.00 1.64 5.08 -1.44 2.17 114.58 122.18 1it1 h GLU 96 Ca -0.11 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.22 1it1 h GLU 96 Cb 0.73 -0.12 0.00 0.00 0.50 0.00 0.00 28.75 29.85 1it1 h GLU 96 CO -0.07 0.35 -0.14 -0.07 -1.00 0.00 0.00 179.01 178.09 1it1 h LEU 97 N 0.55 0.00 0.00 1.33 3.38 -1.44 0.09 115.31 119.22 1it1 h LEU 97 Ca 0.46 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.43 1it1 h LEU 97 Cb 0.68 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.43 1it1 h LEU 97 CO -0.39 0.31 -0.82 0.71 0.09 0.00 0.00 178.44 178.34 1it1 h THR 98 N -0.47 0.00 -1.82 0.22 1.35 -1.61 -3.44 112.91 107.13 1it1 h THR 98 Ca 0.00 -0.77 -0.66 0.00 -0.55 0.00 0.00 66.41 64.43 1it1 h THR 98 Cb 0.14 1.31 0.04 0.00 -1.73 0.00 0.00 68.15 67.91 1it1 h THR 98 CO 0.00 0.00 0.68 0.61 -0.25 0.00 0.00 175.52 176.56 1it1 n GLY 99 N 1.25 0.79 0.04 5.82 0.00 0.73 -4.88 105.19 108.94 1it1 n GLY 99 Ca 0.02 0.75 -0.00 0.00 0.00 0.00 0.00 46.02 46.78 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 -1.42 3.49 0.00 0.00 -2.85 -1.26 -4.05 119.74 113.65 1it1 s LYS 101 Ca -0.00 -0.58 0.00 0.00 -1.00 0.00 0.00 55.97 54.39 1it1 s LYS 101 Cb 0.00 -3.82 0.00 0.00 -2.06 0.00 0.00 37.83 31.95 1it1 s LYS 101 CO 0.01 -0.49 0.00 0.41 0.10 0.00 0.00 175.35 175.38 1it1 n GLY 102 N 5.05 0.66 0.00 0.59 0.00 -1.25 -5.09 105.19 105.17 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 -1.25 -4.75 113.62 112.57 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 0.90 0.15 4.33 4.76 0.02 -4.34 118.16 123.97 1it1 n LYS 104 Ca 0.00 -0.06 0.03 0.00 -2.87 0.00 0.00 58.31 55.41 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 -3.23 3.56 0.15 0.00 8.25 -1.26 -4.41 115.22 118.29 1it1 n HIS 106 Ca 0.02 -4.02 0.01 0.00 -0.26 0.00 0.00 57.72 53.47 1it1 n HIS 106 Cb 0.71 -0.50 0.07 0.00 1.12 0.00 0.00 29.99 31.39 1it1 n HIS 106 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43