#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 4.44 -0.97 0.00 0.04 -1.26 -4.97 135.00 132.28 1it1 s PRO 2 Ca 0.00 1.84 -0.15 0.00 0.04 0.00 0.00 61.00 62.72 1it1 s PRO 2 Cb 0.00 -3.30 0.19 0.00 0.04 0.00 0.00 34.50 31.42 1it1 s PRO 2 CO 0.00 -0.21 1.07 0.15 0.04 0.00 0.00 177.00 178.05 1it1 s LYS 3 N 0.62 3.77 0.15 4.56 1.02 -1.26 -5.00 119.74 123.60 1it1 s LYS 3 Ca 0.57 -2.32 -0.31 0.00 0.02 0.00 0.00 55.97 53.93 1it1 s LYS 3 Cb -0.31 -4.75 -0.18 0.00 -0.52 0.00 0.00 37.83 32.07 1it1 s LYS 3 CO 0.32 -1.55 0.65 0.00 -0.92 0.00 0.00 175.35 173.85 1it1 n ALA 4 N 5.08 -3.06 -1.67 5.17 0.00 -1.26 -4.90 120.51 119.87 1it1 n ALA 4 Ca 0.23 0.48 -0.31 0.00 0.00 0.00 0.00 53.44 53.84 1it1 n ALA 4 Cb 0.46 -1.64 0.05 0.00 0.00 0.00 0.00 19.45 18.33 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 2.80 1.35 0.00 0.04 -1.26 -5.03 135.00 132.15 1it1 s PRO 5 Ca 0.70 0.74 -0.21 0.00 0.04 0.00 0.00 61.00 62.28 1it1 s PRO 5 Cb -1.01 -1.99 0.33 0.00 0.04 0.00 0.00 34.50 31.87 1it1 s PRO 5 CO 0.56 -1.14 0.75 0.00 0.04 0.00 0.00 177.00 177.21 1it1 n ALA 6 N -3.13 -3.89 -2.13 8.56 0.00 -1.26 -4.74 120.51 113.92 1it1 n ALA 6 Ca 0.07 -1.69 -0.27 0.00 0.00 0.00 0.00 53.44 51.55 1it1 n ALA 6 Cb 0.55 -1.41 0.02 0.00 0.00 0.00 0.00 19.45 18.61 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 -2.77 5.80 0.00 0.00 1.01 -1.26 -4.40 116.67 115.05 1it1 s ASP 7 Ca 0.59 0.78 0.00 0.00 0.71 0.00 0.00 52.55 54.63 1it1 s ASP 7 Cb -0.11 -1.87 0.00 0.00 1.01 0.00 0.00 42.92 41.95 1it1 s ASP 7 CO 0.50 -0.92 0.00 0.61 0.21 0.00 0.00 175.17 175.58 1it1 n GLY 8 N -2.49 0.94 3.68 0.21 0.00 -1.15 -4.91 105.19 101.46 1it1 n GLY 8 Ca 0.03 -0.06 -0.43 0.00 0.00 0.00 0.00 46.02 45.57 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 4.06 -4.50 0.99 0.00 -0.28 -4.62 117.00 112.65 1it1 n LEU 9 Ca 0.00 0.95 -0.42 0.00 0.00 0.00 0.00 56.01 56.54 1it1 n LEU 9 Cb 0.00 -1.52 -0.09 0.00 0.00 0.00 0.00 43.42 41.80 1it1 n LEU 9 CO 0.00 0.17 0.04 -0.54 0.00 0.00 0.00 177.39 177.06 1it1 s LYS 10 N 3.60 3.24 -0.54 1.96 1.02 -1.26 0.35 119.74 128.12 1it1 s LYS 10 Ca 0.86 -0.69 -0.26 0.00 0.02 0.00 0.00 55.97 55.89 1it1 s LYS 10 Cb -0.48 -3.91 0.03 0.00 -0.52 0.00 0.00 37.83 32.96 1it1 s LYS 10 CO 0.40 -0.71 1.06 -1.64 -0.92 0.00 0.00 175.35 173.54 1it1 s MET 11 N 1.99 3.48 -0.04 1.68 -1.94 0.71 -4.84 119.30 120.35 1it1 s MET 11 Ca 0.10 0.11 0.09 0.00 -1.71 0.00 0.00 55.69 54.28 1it1 s MET 11 Cb -0.17 -4.00 0.24 0.00 2.01 0.00 0.00 34.83 32.91 1it1 s MET 11 CO 0.12 -1.50 1.18 -0.40 -0.01 0.00 0.00 175.02 174.42 1it1 n ASP 12 N 7.82 2.70 -0.08 3.03 5.68 -1.26 0.26 116.55 134.69 1it1 n ASP 12 Ca 0.06 -2.29 0.26 0.00 -0.50 0.00 0.00 54.79 52.32 1it1 n ASP 12 Cb 0.48 -0.23 0.70 0.00 -1.14 0.00 0.00 41.12 40.94 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 1.07 0.00 -5.54 0.11 1.79 -1.92 -3.41 116.57 108.66 1it1 h LYS 13 Ca 0.00 0.00 -0.63 0.00 -2.18 0.00 0.00 60.65 57.84 1it1 h LYS 13 Cb 0.80 0.00 -0.09 0.00 -1.58 0.00 0.00 32.23 31.35 1it1 h LYS 13 CO 0.03 0.00 -0.43 0.95 -1.08 0.00 0.00 179.45 178.93 1it1 s THR 14 N -4.72 1.43 0.31 -0.16 -4.23 -1.26 -4.99 115.64 102.02 1it1 s THR 14 Ca -0.04 -1.78 0.26 0.00 -1.18 0.00 0.00 61.69 58.95 1it1 s THR 14 Cb 0.18 -2.21 0.27 0.00 1.34 0.00 0.00 72.50 72.08 1it1 s THR 14 CO 0.63 0.00 1.97 0.11 -0.54 0.00 0.00 174.62 176.79 1it1 h LYS 15 N 1.11 0.00 -3.57 3.99 6.56 -1.97 -3.32 116.57 119.39 1it1 h LYS 15 Ca -0.41 0.00 -0.77 0.00 -1.06 0.00 0.00 60.65 58.41 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 0.16 0.17 -0.65 -2.06 0.00 0.00 179.45 177.74 1it1 s GLN 16 N -3.97 3.70 0.23 3.15 -1.52 -1.26 -5.04 119.66 114.95 1it1 s GLN 16 Ca -0.02 -3.00 -0.30 0.00 -1.95 0.00 0.00 55.36 50.09 1it1 s GLN 16 Cb 0.12 -4.31 -0.09 0.00 -0.22 0.00 0.00 33.01 28.51 1it1 s GLN 16 CO 0.60 -1.25 1.37 -1.25 -0.25 0.00 0.00 175.29 174.51 1it1 s PRO 17 N -0.86 4.33 -0.02 2.91 0.04 -1.25 -4.90 135.00 135.25 1it1 s PRO 17 Ca 0.26 2.18 0.07 0.00 0.04 0.00 0.00 61.00 63.55 1it1 s PRO 17 Cb -0.10 -3.14 -0.02 0.00 0.04 0.00 0.00 34.50 31.28 1it1 s PRO 17 CO -0.09 -0.32 -0.23 0.08 0.04 0.00 0.00 177.00 176.48 1it1 s VAL 18 N -0.06 1.82 -0.18 -0.36 1.01 0.14 -4.83 120.40 117.94 1it1 s VAL 18 Ca 0.57 -0.98 -0.19 0.00 0.00 0.00 0.00 61.98 61.38 1it1 s VAL 18 Cb -0.39 -1.51 -0.03 0.00 0.00 0.00 0.00 36.38 34.44 1it1 s VAL 18 CO 0.42 0.51 0.54 -0.69 0.00 0.00 0.00 175.10 175.88 1it1 s VAL 19 N -0.48 5.10 -0.27 2.92 1.01 -1.25 0.26 120.40 127.69 1it1 s VAL 19 Ca 0.07 1.02 -0.09 0.00 0.00 0.00 0.00 61.98 62.98 1it1 s VAL 19 Cb -0.09 -3.87 -0.03 0.00 0.00 0.00 0.00 36.38 32.39 1it1 s VAL 19 CO -0.00 0.19 0.12 0.12 0.00 0.00 0.00 175.10 175.53 1it1 s PHE 20 N 1.48 3.14 -0.59 5.22 5.36 1.10 -4.82 117.98 128.86 1it1 s PHE 20 Ca 0.26 -0.28 -0.18 0.00 -0.96 0.00 0.00 56.93 55.77 1it1 s PHE 20 Cb -0.16 -2.30 0.12 0.00 -0.34 0.00 0.00 43.02 40.34 1it1 s PHE 20 CO 0.10 -0.31 0.66 -0.80 -1.46 0.00 0.00 175.22 173.40 1it1 s ASN 21 N 1.66 6.22 0.42 6.13 0.02 -1.26 -1.12 114.94 127.01 1it1 s ASN 21 Ca 0.06 -1.61 0.21 0.00 -1.02 0.00 0.00 52.86 50.50 1it1 s ASN 21 Cb -0.16 -2.27 1.17 0.00 0.02 0.00 0.00 41.25 40.01 1it1 s ASN 21 CO 0.06 -1.02 1.79 0.45 0.02 0.00 0.00 177.10 178.41 1it1 h HIS 22 N 9.03 0.53 -0.80 2.20 3.86 -1.85 0.23 115.15 128.35 1it1 h HIS 22 Ca -0.27 0.02 0.17 0.00 -1.16 0.00 0.00 60.37 59.13 1it1 h HIS 22 Cb 1.09 -0.16 -0.11 0.00 1.06 0.00 0.00 27.41 29.29 1it1 h HIS 22 CO 0.82 0.06 0.30 1.03 0.86 0.00 0.00 177.93 181.00 1it1 h SER 23 N 0.33 0.23 0.44 2.45 0.87 -1.89 3.15 113.55 119.13 1it1 h SER 23 Ca 0.57 0.13 0.00 0.00 -1.23 0.00 0.00 61.79 61.26 1it1 h SER 23 Cb 1.55 0.13 0.00 0.00 -0.44 0.00 0.00 62.40 63.64 1it1 h SER 23 CO -0.23 0.04 0.00 0.35 -0.53 0.00 0.00 176.83 176.46 1it1 n THR 24 N -5.05 0.71 -0.02 2.23 -2.24 0.80 -2.60 114.28 108.10 1it1 n THR 24 Ca 0.17 0.18 0.00 0.00 -2.27 0.00 0.00 64.05 62.12 1it1 n THR 24 Cb 0.50 -0.90 0.00 0.00 -2.10 0.00 0.00 70.33 67.83 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 -1.40 0.00 0.24 4.78 8.25 0.57 -4.63 115.22 123.04 1it1 n HIS 25 Ca 0.06 0.00 0.16 0.00 -0.26 0.00 0.00 57.72 57.68 1it1 n HIS 25 Cb 0.16 0.00 0.74 0.00 1.12 0.00 0.00 29.99 32.01 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 0.51 1.75 116.57 120.51 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 -0.32 0.00 -2.00 0.00 0.00 179.45 177.13 1it1 n ALA 27 N -2.02 3.23 -1.95 0.07 0.00 -1.26 -4.92 120.51 113.67 1it1 n ALA 27 Ca 0.02 -0.50 -0.28 0.00 0.00 0.00 0.00 53.44 52.67 1it1 n ALA 27 Cb 0.52 -1.00 0.16 0.00 0.00 0.00 0.00 19.45 19.13 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 -2.46 2.04 -0.54 0.00 1.01 0.59 -4.99 120.40 116.06 1it1 s VAL 28 Ca 0.23 -0.15 -0.22 0.00 0.00 0.00 0.00 61.98 61.83 1it1 s VAL 28 Cb 0.19 -2.88 0.05 0.00 0.00 0.00 0.00 36.38 33.74 1it1 s VAL 28 CO 0.53 0.00 0.82 -0.54 0.00 0.00 0.00 175.10 175.91 1it1 s LYS 29 N -5.69 3.25 0.62 2.72 3.01 -1.26 -4.86 119.74 117.53 1it1 s LYS 29 Ca 0.72 -0.51 0.24 0.00 -1.01 0.00 0.00 55.97 55.41 1it1 s LYS 29 Cb -0.04 -4.07 1.10 0.00 -1.01 0.00 0.00 37.83 33.80 1it1 s LYS 29 CO 0.51 -1.39 1.57 0.00 0.51 0.00 0.00 175.35 176.54 1it1 n GLY 31 N -1.53 -1.34 0.10 0.00 0.00 -1.26 -1.62 105.19 99.54 1it1 n GLY 31 Ca 0.10 -0.28 -0.13 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 0.35 0.00 1.61 1.82 0.51 -1.37 116.42 119.34 1it1 h ASP 32 Ca 0.00 -0.35 -0.08 0.00 -0.39 0.00 0.00 57.03 56.21 1it1 h ASP 32 Cb 0.61 -0.11 -0.01 0.00 0.68 0.00 0.00 39.33 40.50 1it1 h ASP 32 CO 0.00 1.25 -0.80 0.00 -1.61 0.00 0.00 179.24 178.07 1it1 n HIS 34 N -4.55 1.45 -0.81 0.00 8.25 -0.64 -4.99 115.22 113.94 1it1 n HIS 34 Ca -0.16 -1.91 -0.30 0.00 -0.26 0.00 0.00 57.72 55.09 1it1 n HIS 34 Cb 0.41 -1.29 0.03 0.00 1.12 0.00 0.00 29.99 30.26 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 0.87 -3.08 -1.83 4.41 1.44 -0.52 -3.66 115.22 112.86 1it1 n HIS 35 Ca 0.44 0.18 -0.40 0.00 -2.01 0.00 0.00 57.72 55.93 1it1 n HIS 35 Cb 0.59 -1.14 -0.03 0.00 0.12 0.00 0.00 29.99 29.52 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 -1.62 2.82 0.27 -1.40 0.04 -1.26 -3.55 135.00 130.30 1it1 s PRO 36 Ca 0.31 1.32 0.11 0.00 0.04 0.00 0.00 61.00 62.78 1it1 s PRO 36 Cb -0.06 -4.37 -0.05 0.00 0.04 0.00 0.00 34.50 30.06 1it1 s PRO 36 CO 0.62 -2.47 -0.13 0.08 0.04 0.00 0.00 177.00 175.14 1it1 s VAL 37 N 9.00 2.85 -0.83 -0.36 1.01 -0.44 -4.60 120.40 127.03 1it1 s VAL 37 Ca 0.85 -2.20 0.00 0.00 0.00 0.00 0.00 61.98 60.62 1it1 s VAL 37 Cb -0.20 -2.50 0.00 0.00 0.00 0.00 0.00 36.38 33.67 1it1 s VAL 37 CO 0.29 -0.38 0.00 -3.20 0.00 0.00 0.00 175.10 171.81 1it1 n ASN 38 N -0.68 -2.32 0.00 3.32 2.85 -1.26 0.30 115.26 117.47 1it1 n ASN 38 Ca -0.06 0.22 0.00 0.00 -0.11 0.00 0.00 54.58 54.63 1it1 n ASN 38 Cb 0.59 -2.27 0.00 0.00 1.24 0.00 0.00 39.78 39.34 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 -0.27 1.26 3.17 8.20 0.00 -1.26 -5.00 105.19 111.28 1it1 n GLY 39 Ca -0.08 0.00 -0.13 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 -0.60 0.33 -0.22 1.61 -2.85 0.87 -5.05 119.74 113.84 1it1 s LYS 40 Ca 0.00 0.41 -0.31 0.00 -1.00 0.00 0.00 55.97 55.08 1it1 s LYS 40 Cb 0.00 0.14 -0.08 0.00 -2.06 0.00 0.00 37.83 35.83 1it1 s LYS 40 CO 0.00 -0.05 2.16 0.39 0.10 0.00 0.00 175.35 177.95 1it1 n GLU 41 N 3.03 1.82 -1.87 1.78 1.02 -1.26 -1.33 120.64 123.84 1it1 n GLU 41 Ca -0.14 0.54 -0.37 0.00 -0.02 0.00 0.00 57.16 57.18 1it1 n GLU 41 Cb 0.58 -2.95 -0.03 0.00 -0.02 0.00 0.00 31.44 29.01 1it1 n GLU 41 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 1it1 s ASP 42 N 7.31 4.95 -0.79 1.62 1.11 -1.23 -4.81 116.67 124.82 1it1 s ASP 42 Ca 1.01 0.54 -0.08 0.00 0.18 0.00 0.00 52.55 54.21 1it1 s ASP 42 Cb -0.52 -2.52 -0.16 0.00 1.07 0.00 0.00 42.92 40.79 1it1 s ASP 42 CO 0.41 -2.60 3.24 -1.22 1.18 0.00 0.00 175.17 176.18 1it1 n TYR 43 N 14.01 1.25 -4.44 4.23 4.01 -1.26 -4.72 117.16 130.24 1it1 n TYR 43 Ca 0.27 -2.27 -0.23 0.00 -0.16 0.00 0.00 57.90 55.51 1it1 n TYR 43 Cb 0.53 -1.98 -0.09 0.00 -0.31 0.00 0.00 39.34 37.49 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 1.24 1.80 0.16 -0.72 -2.07 -1.26 -5.01 119.66 113.81 1it1 s GLN 44 Ca 0.67 -2.07 -0.32 0.00 -1.82 0.00 0.00 55.36 51.82 1it1 s GLN 44 Cb 0.26 -0.38 -0.17 0.00 -1.09 0.00 0.00 33.01 31.63 1it1 s GLN 44 CO -0.04 -0.47 0.95 0.36 -1.32 0.00 0.00 175.29 174.76 1it1 n LYS 45 N -0.78 0.65 -0.33 9.60 2.85 -1.26 -4.80 118.16 124.09 1it1 n LYS 45 Ca -0.02 0.23 0.07 0.00 -1.05 0.00 0.00 58.31 57.53 1it1 n LYS 45 Cb 0.65 -1.57 0.26 0.00 -0.65 0.00 0.00 35.03 33.71 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 -2.38 5.87 -1.21 0.00 0.00 -1.26 -2.09 120.51 119.44 1it1 n ALA 47 Ca 0.17 -2.77 -0.38 0.00 0.00 0.00 0.00 53.44 50.46 1it1 n ALA 47 Cb 0.32 -1.62 0.01 0.00 0.00 0.00 0.00 19.45 18.16 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 -0.41 0.00 -0.42 0.00 -1.04 -0.64 -4.31 114.28 107.46 1it1 n THR 48 Ca 0.50 -0.49 0.39 0.00 -2.04 0.00 0.00 64.05 62.40 1it1 n THR 48 Cb 0.62 0.00 0.60 0.00 -1.82 0.00 0.00 70.33 69.73 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 -1.57 1.38 -2.86 2.41 0.00 -1.26 -0.58 120.51 118.03 1it1 n ALA 49 Ca 0.07 0.47 -0.19 0.00 0.00 0.00 0.00 53.44 53.79 1it1 n ALA 49 Cb 0.47 -0.83 -0.01 0.00 0.00 0.00 0.00 19.45 19.09 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 -1.81 3.88 0.00 0.00 0.00 -1.26 -4.89 105.19 101.11 1it1 n GLY 50 Ca 0.32 -2.01 0.00 0.00 0.00 0.00 0.00 46.02 44.34 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 0.00 0.21 -1.17 0.00 8.25 -0.89 -4.35 115.22 117.28 1it1 n HIS 52 Ca 0.00 -1.50 -0.08 0.00 -0.26 0.00 0.00 57.72 55.88 1it1 n HIS 52 Cb 0.00 -1.56 0.25 0.00 1.12 0.00 0.00 29.99 29.80 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 2.67 3.96 -4.58 0.41 5.75 -1.21 -3.20 116.55 120.34 1it1 n ASP 53 Ca 0.42 -3.41 -0.42 0.00 -0.01 0.00 0.00 54.79 51.36 1it1 n ASP 53 Cb 0.77 -0.72 -0.02 0.00 -1.03 0.00 0.00 41.12 40.11 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 -1.54 6.41 0.00 -1.12 2.47 -1.17 -4.84 114.94 115.16 1it1 s ASN 54 Ca 0.52 0.12 0.00 0.00 0.42 0.00 0.00 52.86 53.92 1it1 s ASN 54 Cb 0.43 -2.55 0.00 0.00 -1.45 0.00 0.00 41.25 37.68 1it1 s ASN 54 CO 0.09 -1.51 0.94 0.23 -3.72 0.00 0.00 177.10 173.13 1it1 n MET 55 N 8.49 0.96 0.06 0.43 2.81 -1.26 -3.29 117.12 125.31 1it1 n MET 55 Ca 0.09 0.00 0.13 0.00 -1.81 0.00 0.00 57.70 56.11 1it1 n MET 55 Cb 0.49 -1.02 0.49 0.00 -0.71 0.00 0.00 33.22 32.48 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 -0.48 0.49 -1.58 7.83 -0.08 -1.26 -4.86 116.55 116.60 1it1 n ASP 56 Ca 0.00 0.55 -0.05 0.00 -1.51 0.00 0.00 54.79 53.78 1it1 n ASP 56 Cb 0.01 -0.68 -0.01 0.00 2.34 0.00 0.00 41.12 42.78 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 -1.96 -1.63 0.00 -0.67 5.02 -1.21 -4.55 118.16 113.17 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 0.39 -4.50 0.00 0.00 -0.02 0.00 0.00 35.03 30.90 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 -1.75 2.30 -2.19 1.97 4.76 -1.26 -4.85 118.16 117.14 1it1 n LYS 58 Ca -0.05 -0.02 -0.43 0.00 -2.87 0.00 0.00 58.31 54.94 1it1 n LYS 58 Cb 0.28 -0.23 -0.02 0.00 -1.84 0.00 0.00 35.03 33.22 1it1 n LYS 58 CO 0.00 0.00 0.00 0.34 -1.37 0.00 0.00 177.40 176.37 1it1 s ASP 59 N -0.33 6.18 -0.11 4.39 2.15 -1.26 -4.85 116.67 122.84 1it1 s ASP 59 Ca 0.00 1.10 0.03 0.00 0.43 0.00 0.00 52.55 54.12 1it1 s ASP 59 Cb 0.00 -2.53 0.26 0.00 -0.30 0.00 0.00 42.92 40.34 1it1 s ASP 59 CO 0.00 -1.51 1.08 0.29 -0.17 0.00 0.00 175.17 174.86 1it1 n LYS 60 N 8.15 1.96 -0.05 4.34 4.76 -1.26 -4.33 118.16 131.73 1it1 n LYS 60 Ca 0.19 -1.05 0.00 0.00 -2.87 0.00 0.00 58.31 54.58 1it1 n LYS 60 Cb 0.47 -1.61 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 0.10 0.03 -2.09 4.39 7.64 -1.26 -4.99 113.62 117.44 1it1 n SER 61 Ca 0.14 -0.05 -0.21 0.00 1.01 0.00 0.00 58.87 59.76 1it1 n SER 61 Cb 0.71 0.00 0.17 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 -3.00 5.23 -0.38 -0.43 0.00 -1.26 -4.09 120.51 116.58 1it1 n ALA 62 Ca 0.00 -2.56 0.00 0.00 0.00 0.00 0.00 53.44 50.88 1it1 n ALA 62 Cb 0.00 -1.39 0.00 0.00 0.00 0.00 0.00 19.45 18.06 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 -0.92 0.73 -2.93 0.00 0.00 -1.26 -4.78 118.16 109.00 1it1 n LYS 63 Ca 0.53 -0.14 -0.39 0.00 0.00 0.00 0.00 58.31 58.31 1it1 n LYS 63 Cb 1.54 -0.54 -0.06 0.00 0.00 0.00 0.00 35.03 35.96 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 -0.14 2.90 0.03 3.14 0.00 -1.26 -3.05 107.32 108.93 1it1 s GLY 64 Ca 0.00 0.41 -0.19 0.00 0.00 0.00 0.00 44.72 44.94 1it1 s GLY 64 CO 0.00 0.90 1.17 -1.82 0.00 0.00 0.00 173.10 173.34 1it1 h TYR 65 N 4.01 0.67 0.02 1.90 3.20 -1.54 -3.22 116.97 122.02 1it1 h TYR 65 Ca -0.47 -0.33 -0.21 0.00 3.14 0.00 0.00 58.73 60.86 1it1 h TYR 65 Cb 1.20 -0.09 -0.02 0.00 1.54 0.00 0.00 36.73 39.36 1it1 h TYR 65 CO 0.63 1.13 -0.97 -0.92 -1.64 0.00 0.00 178.16 176.38 1it1 h TYR 66 N 0.02 0.16 0.00 -3.82 5.03 -1.87 -3.30 116.97 113.20 1it1 h TYR 66 Ca -0.06 -0.10 0.00 0.00 2.58 0.00 0.00 58.73 61.15 1it1 h TYR 66 Cb 1.25 -0.01 0.00 0.00 1.55 0.00 0.00 36.73 39.52 1it1 h TYR 66 CO 0.13 1.01 0.00 1.58 -1.32 0.00 0.00 178.16 179.55 1it1 n HIS 67 N -3.50 0.00 0.30 -3.82 -0.00 -1.24 -0.38 115.22 106.58 1it1 n HIS 67 Ca -0.02 0.00 0.08 0.00 0.46 0.00 0.00 57.72 58.23 1it1 n HIS 67 Cb 0.89 -0.41 0.37 0.00 -0.12 0.00 0.00 29.99 30.72 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 -1.93 1.78 0.06 1.57 0.00 -1.72 0.89 119.26 119.91 1it1 h ALA 68 Ca 0.00 -0.00 -0.33 0.00 0.00 0.00 0.00 54.91 54.58 1it1 h ALA 68 Cb 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 17.76 1it1 h ALA 68 CO 0.00 -0.76 -1.85 -1.33 0.00 0.00 0.00 179.25 175.31 1it1 n MET 69 N -2.72 0.67 0.02 0.00 2.81 -0.90 -3.48 117.12 113.53 1it1 n MET 69 Ca 0.00 0.35 0.11 0.00 -1.81 0.00 0.00 57.70 56.36 1it1 n MET 69 Cb 0.77 -1.69 -0.10 0.00 -0.71 0.00 0.00 33.22 31.49 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 -3.83 0.28 -2.67 2.03 -0.00 0.49 0.91 115.22 112.44 1it1 n HIS 70 Ca -0.35 0.08 -0.43 0.00 -0.00 0.00 0.00 57.72 57.02 1it1 n HIS 70 Cb 0.91 -0.58 -0.02 0.00 -0.00 0.00 0.00 29.99 30.30 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 -4.57 6.91 0.02 0.41 1.11 0.29 -4.59 116.67 116.26 1it1 s ASP 71 Ca -0.04 1.02 -0.17 0.00 0.18 0.00 0.00 52.55 53.55 1it1 s ASP 71 Cb 0.13 -2.53 -0.35 0.00 1.07 0.00 0.00 42.92 41.24 1it1 s ASP 71 CO 0.86 -0.85 0.98 0.07 1.18 0.00 0.00 175.17 177.41 1it1 h LYS 72 N 8.08 0.52 -3.00 8.23 2.10 -1.89 -3.34 116.57 127.27 1it1 h LYS 72 Ca -0.21 -0.88 -0.34 0.00 -2.00 0.00 0.00 60.65 57.22 1it1 h LYS 72 Cb 1.06 0.33 -0.00 0.00 -0.90 0.00 0.00 32.23 32.72 1it1 h LYS 72 CO 1.02 1.42 1.88 0.41 -2.00 0.00 0.00 179.45 182.18 1it1 n GLY 73 N 1.72 3.02 3.75 0.07 0.00 -1.26 -4.67 105.19 107.81 1it1 n GLY 73 Ca -0.17 -0.93 -0.25 0.00 0.00 0.00 0.00 46.02 44.67 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 2.63 4.16 0.17 2.61 -4.23 -1.25 -5.02 115.64 114.71 1it1 s THR 74 Ca 0.46 -1.33 -0.29 0.00 -1.18 0.00 0.00 61.69 59.35 1it1 s THR 74 Cb 0.15 -3.15 -0.03 0.00 1.34 0.00 0.00 72.50 70.81 1it1 s THR 74 CO -0.03 -0.19 1.54 1.17 -0.54 0.00 0.00 174.62 176.57 1it1 n LYS 75 N -0.51 -0.41 -2.55 3.99 0.00 -1.26 -4.55 118.16 112.86 1it1 n LYS 75 Ca -0.08 1.51 -0.15 0.00 0.00 0.00 0.00 58.31 59.59 1it1 n LYS 75 Cb 0.56 -2.22 0.04 0.00 0.00 0.00 0.00 35.03 33.41 1it1 n LYS 75 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.40 178.59 1it1 n PHE 76 N -5.28 -2.20 -2.65 5.64 3.72 -1.26 -5.03 117.46 110.39 1it1 n PHE 76 Ca 0.03 -1.55 -0.43 0.00 -0.05 0.00 0.00 57.45 55.46 1it1 n PHE 76 Cb 0.28 -0.38 -0.02 0.00 -0.94 0.00 0.00 39.48 38.41 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 -3.84 3.95 0.97 -1.08 -2.85 -1.26 -4.96 119.74 110.67 1it1 s LYS 77 Ca 0.40 0.87 -0.16 0.00 -1.00 0.00 0.00 55.97 56.08 1it1 s LYS 77 Cb -0.03 -3.79 0.20 0.00 -2.06 0.00 0.00 37.83 32.15 1it1 s LYS 77 CO 0.25 -1.03 1.30 -1.54 0.10 0.00 0.00 175.35 174.43 1it1 s SER 78 N 1.89 3.01 0.02 0.03 1.04 -1.26 -4.59 113.70 113.84 1it1 s SER 78 Ca 0.45 0.33 -0.11 0.00 0.48 0.00 0.00 55.95 57.10 1it1 s SER 78 Cb -0.11 -0.42 -0.06 0.00 0.10 0.00 0.00 66.02 65.53 1it1 s SER 78 CO 0.20 -2.80 1.15 0.00 0.98 0.00 0.00 173.24 172.76 1it1 h VAL 80 N -0.40 0.84 -0.15 0.00 2.07 0.24 0.46 116.25 119.30 1it1 h VAL 80 Ca -0.04 -0.75 -0.12 0.00 0.82 0.00 0.00 66.70 66.60 1it1 h VAL 80 Cb 0.30 1.45 0.00 0.00 -1.52 0.00 0.00 31.29 31.52 1it1 h VAL 80 CO 0.07 0.19 -0.38 1.23 0.02 0.00 0.00 177.57 178.70 1it1 h GLY 81 N 0.92 0.58 2.00 2.17 0.00 -1.62 0.81 103.07 107.93 1it1 h GLY 81 Ca -0.00 -0.72 -0.06 0.00 0.00 0.00 0.00 47.33 46.54 1it1 h GLY 81 CO 0.03 0.64 -0.30 0.00 0.00 0.00 0.00 176.54 176.91 1it1 h HIS 83 N 0.00 -0.25 -0.83 0.00 3.86 0.06 1.03 115.15 119.02 1it1 h HIS 83 Ca -0.00 -0.01 0.22 0.00 -1.16 0.00 0.00 60.37 59.42 1it1 h HIS 83 Cb 1.07 0.08 -0.05 0.00 1.06 0.00 0.00 27.41 29.58 1it1 h HIS 83 CO 0.00 0.09 0.58 1.25 0.86 0.00 0.00 177.93 180.71 1it1 h LEU 84 N -0.97 0.16 0.00 2.43 6.46 -0.91 0.15 115.31 122.63 1it1 h LEU 84 Ca -0.03 0.02 -0.11 0.00 -0.12 0.00 0.00 57.88 57.64 1it1 h LEU 84 Cb 0.45 -0.01 -0.02 0.00 -0.73 0.00 0.00 40.66 40.35 1it1 h LEU 84 CO 0.04 0.07 -0.63 -0.33 -0.62 0.00 0.00 178.44 176.97 1it1 h GLU 85 N 0.16 0.00 0.00 1.25 4.39 -1.50 -3.08 114.58 115.80 1it1 h GLU 85 Ca 0.41 0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.11 1it1 h GLU 85 Cb 1.36 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 30.01 1it1 h GLU 85 CO -0.07 0.86 0.20 1.15 -1.16 0.00 0.00 179.01 179.99 1it1 h THR 86 N -1.00 0.00 0.07 1.13 2.02 0.18 0.10 112.91 115.41 1it1 h THR 86 Ca -0.16 0.00 -0.31 0.00 0.77 0.00 0.00 66.41 66.70 1it1 h THR 86 Cb 1.04 0.61 -0.03 0.00 -1.74 0.00 0.00 68.15 68.03 1it1 h THR 86 CO -0.10 0.00 -1.69 0.00 0.37 0.00 0.00 175.52 174.10 1it1 h ALA 87 N 1.55 0.52 -0.92 6.16 0.00 -0.81 -3.49 119.26 122.27 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 0.41 0.45 0.00 0.00 0.00 0.00 0.00 17.79 18.65 1it1 h ALA 87 CO 0.00 1.37 0.00 0.41 0.00 0.00 0.00 179.25 181.03 1it1 n GLY 88 N 1.69 3.14 2.33 0.00 0.00 0.35 -2.13 105.19 110.57 1it1 n GLY 88 Ca -0.20 -0.24 -0.24 0.00 0.00 0.00 0.00 46.02 45.34 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 9.88 6.15 -3.84 4.61 0.00 -1.26 -4.71 120.51 131.34 1it1 n ALA 89 Ca 0.00 -2.69 -0.29 0.00 0.00 0.00 0.00 53.44 50.46 1it1 n ALA 89 Cb 0.00 -1.97 -0.11 0.00 0.00 0.00 0.00 19.45 17.37 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 0.79 3.25 -0.25 0.00 -0.08 -0.91 -4.92 116.55 114.44 1it1 n ASP 90 Ca 0.45 -3.22 0.29 0.00 -1.51 0.00 0.00 54.79 50.79 1it1 n ASP 90 Cb 0.57 -0.79 0.44 0.00 2.34 0.00 0.00 41.12 43.68 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 1.93 1.03 0.08 -1.67 0.00 -1.26 0.32 120.51 120.93 1it1 n ALA 91 Ca 0.21 0.35 -0.20 0.00 0.00 0.00 0.00 53.44 53.80 1it1 n ALA 91 Cb 0.36 -0.62 -0.11 0.00 0.00 0.00 0.00 19.45 19.08 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 0.53 0.08 0.00 0.00 0.00 -1.95 -2.63 119.26 115.29 1it1 h ALA 92 Ca 0.51 -0.75 -0.06 0.00 0.00 0.00 0.00 54.91 54.61 1it1 h ALA 92 Cb 2.88 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 20.74 1it1 h ALA 92 CO -0.01 0.72 -0.28 0.87 0.00 0.00 0.00 179.25 180.56 1it1 h LYS 93 N 0.29 0.00 0.00 0.00 1.57 0.49 -2.29 116.57 116.63 1it1 h LYS 93 Ca -0.16 0.00 -0.14 0.00 -1.87 0.00 0.00 60.65 58.48 1it1 h LYS 93 Cb 1.83 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 34.12 1it1 h LYS 93 CO 0.22 0.28 -0.65 0.87 -0.57 0.00 0.00 179.45 179.59 1it1 h LYS 94 N 0.00 0.00 0.00 3.15 1.57 -0.88 0.32 116.57 120.73 1it1 h LYS 94 Ca -0.00 0.00 -0.06 0.00 -1.87 0.00 0.00 60.65 58.72 1it1 h LYS 94 Cb 0.90 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.20 1it1 h LYS 94 CO 0.04 0.65 -0.71 1.57 -0.57 0.00 0.00 179.45 180.43 1it1 h LYS 95 N 0.00 0.00 0.06 3.15 5.09 -1.24 1.30 116.57 124.92 1it1 h LYS 95 Ca -0.01 0.00 -0.35 0.00 0.09 0.00 0.00 60.65 60.39 1it1 h LYS 95 Cb 1.33 0.00 -0.04 0.00 0.10 0.00 0.00 32.23 33.62 1it1 h LYS 95 CO 0.09 0.17 -1.96 -0.85 -2.09 0.00 0.00 179.45 174.81 1it1 n GLU 96 N -2.96 0.67 -0.01 0.07 0.28 -0.88 -2.82 120.64 115.00 1it1 n GLU 96 Ca -0.01 0.33 -0.01 0.00 -0.16 0.00 0.00 57.16 57.31 1it1 n GLU 96 Cb 0.65 -1.66 -0.00 0.00 1.43 0.00 0.00 31.44 31.85 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 -0.03 0.00 -1.84 3.38 -0.50 0.76 115.31 116.73 1it1 h LEU 97 Ca -0.47 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.50 1it1 h LEU 97 Cb 1.77 0.01 0.00 0.00 0.09 0.00 0.00 40.66 42.53 1it1 h LEU 97 CO -0.09 0.20 -0.90 0.71 0.09 0.00 0.00 178.44 178.45 1it1 h THR 98 N -0.49 0.00 -1.66 0.22 1.35 -1.56 -3.44 112.91 107.33 1it1 h THR 98 Ca -0.00 -0.88 -0.70 0.00 -0.55 0.00 0.00 66.41 64.28 1it1 h THR 98 Cb 0.03 1.40 0.04 0.00 -1.73 0.00 0.00 68.15 67.88 1it1 h THR 98 CO 0.01 0.00 0.67 0.61 -0.25 0.00 0.00 175.52 176.56 1it1 n GLY 99 N 1.22 0.69 0.04 5.82 0.00 0.44 -4.87 105.19 108.53 1it1 n GLY 99 Ca 0.01 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 -1.42 3.22 0.00 0.00 -0.14 -1.26 -4.05 119.74 116.08 1it1 s LYS 101 Ca -0.00 -0.78 0.00 0.00 -1.36 0.00 0.00 55.97 53.83 1it1 s LYS 101 Cb 0.00 -3.91 0.00 0.00 -1.68 0.00 0.00 37.83 32.24 1it1 s LYS 101 CO 0.01 -0.66 0.00 0.41 -0.76 0.00 0.00 175.35 174.35 1it1 n GLY 102 N 5.10 0.74 0.00 -3.33 0.00 -1.23 -5.09 105.19 101.38 1it1 n GLY 102 Ca -0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.92 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 -1.13 -4.74 113.62 112.71 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 0.90 0.13 4.33 4.76 0.26 -4.33 118.16 124.21 1it1 n LYS 104 Ca 0.00 -0.05 0.01 0.00 -2.87 0.00 0.00 58.31 55.40 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 -3.26 3.25 1.03 0.00 8.25 -1.26 -4.50 115.22 118.74 1it1 n HIS 106 Ca 0.02 -4.22 0.12 0.00 -0.26 0.00 0.00 57.72 53.37 1it1 n HIS 106 Cb 0.75 -0.58 0.13 0.00 1.12 0.00 0.00 29.99 31.41 1it1 n HIS 106 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43