#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wt8 h ILE 5 N 0.00 0.57 -0.82 0.52 2.04 -1.94 -2.07 117.51 115.80 2wt8 h ILE 5 Ca 0.00 -0.15 -0.59 0.00 1.00 0.00 0.00 64.86 65.12 2wt8 h ILE 5 Cb 0.00 0.09 -0.39 0.00 -0.74 0.00 0.00 36.82 35.78 2wt8 h ILE 5 CO 0.00 0.08 -0.32 0.18 0.00 0.00 0.00 178.15 178.09 2wt8 n LEU 6 N -5.02 5.75 -4.67 1.44 4.77 -1.26 -4.08 117.00 113.94 2wt8 n LEU 6 Ca 0.18 -4.62 -0.45 0.00 -0.03 0.00 0.00 56.01 51.10 2wt8 n LEU 6 Cb 0.53 -0.53 -0.02 0.00 -2.33 0.00 0.00 43.42 41.07 2wt8 n LEU 6 CO 0.16 1.92 0.97 2.29 -1.33 0.00 0.00 177.39 181.40 2wt8 n LYS 7 N -0.77 1.98 -0.75 3.23 0.00 -0.78 -2.06 118.16 119.01 2wt8 n LYS 7 Ca 0.50 0.70 0.00 0.00 -0.00 0.00 0.00 58.31 59.51 2wt8 n LYS 7 Cb 0.88 -2.33 0.00 0.00 -0.00 0.00 0.00 35.03 33.58 2wt8 n LYS 7 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.40 177.15 2wt8 n ASP 8 N 1.93 0.00 -4.68 -5.58 8.00 -1.26 -4.99 116.55 109.97 2wt8 n ASP 8 Ca 0.11 0.00 -0.43 0.00 0.71 0.00 0.00 54.79 55.18 2wt8 n ASP 8 Cb 0.32 -0.40 -0.02 0.00 -0.02 0.00 0.00 41.12 40.99 2wt8 n ASP 8 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 2wt8 s VAL 9 N -3.34 4.71 -0.33 2.53 1.01 -0.88 -4.92 120.40 119.19 2wt8 s VAL 9 Ca 0.00 1.99 -0.01 0.00 0.00 0.00 0.00 61.98 63.96 2wt8 s VAL 9 Cb 0.00 -4.28 0.07 0.00 0.00 0.00 0.00 36.38 32.17 2wt8 s VAL 9 CO 0.00 -0.02 0.06 -0.69 0.00 0.00 0.00 175.10 174.45 2wt8 s VAL 10 N 2.19 2.95 -0.14 2.92 1.01 -1.26 -1.44 120.40 126.63 2wt8 s VAL 10 Ca 0.49 -1.69 -0.08 0.00 0.00 0.00 0.00 61.98 60.69 2wt8 s VAL 10 Cb -0.19 -2.84 -0.04 0.00 0.00 0.00 0.00 36.38 33.31 2wt8 s VAL 10 CO 0.17 -0.32 0.15 0.00 0.00 0.00 0.00 175.10 175.10 2wt8 s ALA 11 N 1.17 3.82 -0.14 5.51 0.00 0.28 -0.28 121.76 132.12 2wt8 s ALA 11 Ca 0.00 -0.63 -0.01 0.00 0.00 0.00 0.00 51.96 51.32 2wt8 s ALA 11 Cb -0.20 -2.05 -0.01 0.00 0.00 0.00 0.00 23.12 20.85 2wt8 s ALA 11 CO -0.03 0.48 -0.12 -0.47 0.00 0.00 0.00 175.76 175.62 2wt8 s TYR 12 N -0.63 2.83 -0.18 0.00 5.04 -0.09 -0.48 117.35 123.84 2wt8 s TYR 12 Ca 0.13 -0.65 -0.03 0.00 -2.44 0.00 0.00 57.07 54.08 2wt8 s TYR 12 Cb -0.12 -1.87 -0.02 0.00 0.35 0.00 0.00 41.96 40.31 2wt8 s TYR 12 CO 0.03 -0.23 -0.06 0.08 -1.34 0.00 0.00 175.55 174.03 2wt8 s VAL 13 N 0.43 3.44 -0.39 3.14 1.01 -1.26 -1.36 120.40 125.42 2wt8 s VAL 13 Ca -0.09 -0.50 0.01 0.00 0.00 0.00 0.00 61.98 61.41 2wt8 s VAL 13 Cb -0.16 -2.52 0.15 0.00 0.00 0.00 0.00 36.38 33.85 2wt8 s VAL 13 CO 0.05 0.47 0.25 -0.70 0.00 0.00 0.00 175.10 175.17 2wt8 s GLU 14 N 0.87 0.78 -0.19 2.72 2.12 0.02 -4.83 118.70 120.19 2wt8 s GLU 14 Ca -0.02 -1.67 0.00 0.00 0.36 0.00 0.00 54.97 53.65 2wt8 s GLU 14 Cb -0.15 -1.52 0.04 0.00 0.26 0.00 0.00 34.13 32.77 2wt8 s GLU 14 CO 0.01 -1.25 -0.08 0.08 -0.54 0.00 0.00 175.26 173.48 2wt8 s VAL 15 N 0.65 1.42 0.18 3.70 1.01 -1.26 -1.19 120.40 124.92 2wt8 s VAL 15 Ca 0.22 -0.86 0.07 0.00 0.00 0.00 0.00 61.98 61.41 2wt8 s VAL 15 Cb -0.16 -1.55 -0.04 0.00 0.00 0.00 0.00 36.38 34.63 2wt8 s VAL 15 CO -0.05 0.14 -0.15 0.26 0.00 0.00 0.00 175.10 175.30 2wt8 s TRP 16 N 1.49 1.66 0.67 5.22 0.52 -0.17 -0.45 118.94 127.88 2wt8 s TRP 16 Ca -0.01 -0.56 -0.16 0.00 0.02 0.00 0.00 56.10 55.40 2wt8 s TRP 16 Cb -0.16 -0.80 0.00 0.00 -1.15 0.00 0.00 33.47 31.37 2wt8 s TRP 16 CO -0.08 0.31 1.15 -1.54 0.02 0.00 0.00 176.95 176.80 2wt8 s SER 17 N -3.05 4.89 0.58 2.95 1.04 0.22 -4.58 113.70 115.74 2wt8 s SER 17 Ca 0.19 2.15 0.28 0.00 0.48 0.00 0.00 55.95 59.04 2wt8 s SER 17 Cb -0.02 -2.57 1.68 0.00 0.10 0.00 0.00 66.02 65.21 2wt8 s SER 17 CO 0.06 -1.78 2.17 -1.28 0.98 0.00 0.00 173.24 173.39 2wt8 h SER 18 N 0.09 0.00 0.39 7.02 0.87 -1.93 -0.86 113.55 119.12 2wt8 h SER 18 Ca -0.48 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.08 2wt8 h SER 18 Cb 1.27 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.23 2wt8 h SER 18 CO 0.53 0.00 -0.09 -0.46 -0.53 0.00 0.00 176.83 176.28 2wt8 n ASN 19 N -3.93 0.37 0.00 6.23 0.23 -1.26 -4.92 115.26 111.98 2wt8 n ASN 19 Ca -0.01 -0.50 0.00 0.00 -0.53 0.00 0.00 54.58 53.54 2wt8 n ASN 19 Cb 0.20 -0.11 0.00 0.00 -2.08 0.00 0.00 39.78 37.79 2wt8 n ASN 19 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 2wt8 n GLY 20 N 1.27 0.46 0.01 4.83 0.00 -0.33 -4.88 105.19 106.56 2wt8 n GLY 20 Ca 0.15 0.00 0.08 0.00 0.00 0.00 0.00 46.02 46.25 2wt8 n GLY 20 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2wt8 n THR 21 N -2.63 0.06 -5.04 2.61 -2.24 -1.26 -4.94 114.28 100.84 2wt8 n THR 21 Ca 0.00 -0.43 -0.32 0.00 -2.27 0.00 0.00 64.05 61.03 2wt8 n THR 21 Cb 0.09 0.05 -0.17 0.00 -2.10 0.00 0.00 70.33 68.20 2wt8 n THR 21 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 2wt8 s GLU 22 N -3.20 3.01 -0.32 -0.78 2.02 -1.26 -5.03 118.70 113.15 2wt8 s GLU 22 Ca -0.07 -0.86 -0.12 0.00 0.02 0.00 0.00 54.97 53.95 2wt8 s GLU 22 Cb 0.11 -2.32 -0.02 0.00 0.10 0.00 0.00 34.13 31.99 2wt8 s GLU 22 CO 0.74 0.12 0.21 1.21 0.02 0.00 0.00 175.26 177.56 2wt8 s ASN 23 N 0.49 5.93 -0.04 -0.19 3.84 -1.26 -0.61 114.94 123.09 2wt8 s ASN 23 Ca -0.15 -0.32 0.21 0.00 0.21 0.00 0.00 52.86 52.80 2wt8 s ASN 23 Cb -0.17 -2.10 0.66 0.00 -0.55 0.00 0.00 41.25 39.08 2wt8 s ASN 23 CO 0.06 -0.17 1.56 -1.22 -2.79 0.00 0.00 177.10 174.53 2wt8 n TYR 24 N 5.07 1.13 -0.14 0.43 4.02 0.41 -4.66 117.16 123.42 2wt8 n TYR 24 Ca -0.13 -0.54 -0.01 0.00 -0.01 0.00 0.00 57.90 57.20 2wt8 n TYR 24 Cb 0.50 -0.09 0.24 0.00 -0.02 0.00 0.00 39.34 39.97 2wt8 n TYR 24 CO 0.00 0.00 0.00 0.77 -1.01 0.00 0.00 176.86 176.62 2wt8 h SER 25 N 4.09 0.75 0.56 7.72 0.02 -1.82 -1.68 113.55 123.18 2wt8 h SER 25 Ca 0.00 -0.09 0.00 0.00 -0.84 0.00 0.00 61.79 60.86 2wt8 h SER 25 Cb 1.14 -0.19 0.00 0.00 0.14 0.00 0.00 62.40 63.49 2wt8 h SER 25 CO 0.08 0.67 0.00 0.11 -1.14 0.00 0.00 176.83 176.55 2wt8 h LYS 26 N 0.83 0.00 0.00 3.45 6.56 -1.91 -3.19 116.57 122.30 2wt8 h LYS 26 Ca 0.20 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.79 2wt8 h LYS 26 Cb 0.14 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 31.80 2wt8 h LYS 26 CO -0.02 0.00 0.00 0.25 -2.06 0.00 0.00 179.45 177.62 2wt8 n THR 27 N -2.54 0.53 0.40 -0.16 -2.24 -0.63 -3.33 114.28 106.31 2wt8 n THR 27 Ca 0.00 -0.09 0.11 0.00 -2.27 0.00 0.00 64.05 61.80 2wt8 n THR 27 Cb 0.19 -0.70 -0.09 0.00 -2.10 0.00 0.00 70.33 67.63 2wt8 n THR 27 CO 0.00 0.00 0.00 0.49 -0.57 0.00 0.00 175.07 174.99 2wt8 n PHE 28 N -2.03 0.15 -0.16 4.78 3.01 -1.21 -4.50 117.46 117.51 2wt8 n PHE 28 Ca 0.05 0.04 -0.02 0.00 1.01 0.00 0.00 57.45 58.53 2wt8 n PHE 28 Cb 0.35 -0.40 0.07 0.00 -0.01 0.00 0.00 39.48 39.49 2wt8 n PHE 28 CO 0.00 0.00 0.00 1.15 1.01 0.00 0.00 176.76 178.92 2wt8 h THR 29 N 0.00 0.76 -0.66 4.37 2.02 -1.75 -0.33 112.91 117.32 2wt8 h THR 29 Ca 0.00 -0.10 -0.03 0.00 0.77 0.00 0.00 66.41 67.06 2wt8 h THR 29 Cb 0.80 0.46 -0.03 0.00 -1.74 0.00 0.00 68.15 67.64 2wt8 h THR 29 CO 0.00 0.05 0.31 0.74 0.37 0.00 0.00 175.52 176.99 2wt8 h THR 30 N 0.28 1.23 -0.07 3.16 2.02 -1.82 0.91 112.91 118.62 2wt8 h THR 30 Ca 0.25 -0.65 -0.00 0.00 0.77 0.00 0.00 66.41 66.77 2wt8 h THR 30 Cb 0.31 0.44 -0.00 0.00 -1.74 0.00 0.00 68.15 67.16 2wt8 h THR 30 CO -0.30 0.27 0.04 1.56 0.37 0.00 0.00 175.52 177.46 2wt8 h GLN 31 N 0.91 0.11 -0.09 6.66 4.20 -1.53 0.15 115.11 125.52 2wt8 h GLN 31 Ca 0.22 -0.01 -0.01 0.00 0.06 0.00 0.00 58.65 58.91 2wt8 h GLN 31 Cb 0.14 -0.02 -0.00 0.00 0.30 0.00 0.00 27.48 27.89 2wt8 h GLN 31 CO -0.03 0.17 0.01 -0.07 -0.67 0.00 0.00 178.83 178.25 2wt8 h LEU 32 N 0.01 0.14 -1.07 1.46 3.38 -0.92 -3.05 115.31 115.25 2wt8 h LEU 32 Ca 0.03 -0.26 0.03 0.00 0.09 0.00 0.00 57.88 57.77 2wt8 h LEU 32 Cb 0.10 -0.04 -0.05 0.00 0.09 0.00 0.00 40.66 40.76 2wt8 h LEU 32 CO -0.00 0.36 0.63 0.58 0.09 0.00 0.00 178.44 180.10 2wt8 h VAL 33 N -0.10 1.17 0.00 1.22 2.07 -0.76 -1.42 116.25 118.43 2wt8 h VAL 33 Ca 0.03 -0.42 -0.02 0.00 0.82 0.00 0.00 66.70 67.11 2wt8 h VAL 33 Cb 0.29 -0.14 -0.01 0.00 -1.52 0.00 0.00 31.29 29.91 2wt8 h VAL 33 CO 0.00 0.22 0.03 0.47 0.02 0.00 0.00 177.57 178.32 2wt8 n ASP 34 N -4.44 2.12 0.00 0.57 9.92 0.51 -4.07 116.55 121.16 2wt8 n ASP 34 Ca 0.13 -1.64 0.00 0.00 -0.53 0.00 0.00 54.79 52.75 2wt8 n ASP 34 Cb 0.09 -0.48 0.00 0.00 -0.64 0.00 0.00 41.12 40.09 2wt8 n ASP 34 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 2wt8 n GLY 36 N 2.04 -0.39 3.83 0.44 0.00 -1.03 -5.00 105.19 105.08 2wt8 n GLY 36 Ca 0.04 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.74 2wt8 n GLY 36 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2wt8 s ALA 37 N -0.15 3.05 0.01 4.61 0.00 -0.57 -4.38 121.76 124.34 2wt8 s ALA 37 Ca 0.00 0.26 -0.17 0.00 0.00 0.00 0.00 51.96 52.06 2wt8 s ALA 37 Cb 0.00 -3.13 -0.06 0.00 0.00 0.00 0.00 23.12 19.93 2wt8 s ALA 37 CO 0.00 -0.11 0.47 0.21 0.00 0.00 0.00 175.76 176.33 2wt8 s LYS 38 N -3.74 4.07 -0.18 0.00 2.20 -0.52 -3.95 119.74 117.61 2wt8 s LYS 38 Ca 0.60 0.52 -0.02 0.00 -0.36 0.00 0.00 55.97 56.71 2wt8 s LYS 38 Cb -0.10 -3.26 -0.01 0.00 -1.51 0.00 0.00 37.83 32.95 2wt8 s LYS 38 CO 0.25 0.59 -0.09 0.08 -0.36 0.00 0.00 175.35 175.83 2wt8 s VAL 39 N -0.83 3.21 -0.06 4.02 1.01 -1.26 -0.56 120.40 125.93 2wt8 s VAL 39 Ca 0.26 -0.57 -0.05 0.00 0.00 0.00 0.00 61.98 61.62 2wt8 s VAL 39 Cb -0.17 -2.41 -0.04 0.00 0.00 0.00 0.00 36.38 33.76 2wt8 s VAL 39 CO 0.15 0.47 0.16 -0.55 0.00 0.00 0.00 175.10 175.33 2wt8 s SER 40 N 0.96 6.35 0.39 3.32 0.15 0.37 -4.94 113.70 120.29 2wt8 s SER 40 Ca -0.01 0.39 0.25 0.00 0.70 0.00 0.00 55.95 57.29 2wt8 s SER 40 Cb -0.15 -2.02 0.65 0.00 -1.71 0.00 0.00 66.02 62.80 2wt8 s SER 40 CO -0.00 0.33 1.71 0.11 1.20 0.00 0.00 173.24 176.59 2wt8 h LYS 41 N 4.35 0.00 -4.97 5.44 1.57 -2.00 -3.41 116.57 117.55 2wt8 h LYS 41 Ca -0.52 0.00 -0.33 0.00 -1.87 0.00 0.00 60.65 57.94 2wt8 h LYS 41 Cb 1.21 0.00 -0.15 0.00 0.08 0.00 0.00 32.23 33.37 2wt8 h LYS 41 CO 0.64 0.00 -0.68 0.95 -0.57 0.00 0.00 179.45 179.79 2wt8 s THR 42 N -3.26 0.94 -1.25 -0.16 -4.23 -1.26 -5.02 115.64 101.41 2wt8 s THR 42 Ca 0.07 -2.02 -0.16 0.00 -1.18 0.00 0.00 61.69 58.39 2wt8 s THR 42 Cb 0.08 -2.11 0.11 0.00 1.34 0.00 0.00 72.50 71.92 2wt8 s THR 42 CO 0.61 -0.51 1.61 0.12 -0.54 0.00 0.00 174.62 175.91 2wt8 s PHE 43 N -3.48 3.06 0.22 3.99 2.19 -1.26 -4.87 117.98 117.84 2wt8 s PHE 43 Ca 0.23 -1.81 0.02 0.00 0.33 0.00 0.00 56.93 55.70 2wt8 s PHE 43 Cb 0.05 -4.58 0.04 0.00 -1.31 0.00 0.00 43.02 37.22 2wt8 s PHE 43 CO 0.04 -1.65 0.31 0.27 1.83 0.00 0.00 175.22 176.03 2wt8 n ASN 44 N 7.31 0.60 0.12 6.13 0.23 -1.26 -5.00 115.26 123.39 2wt8 n ASN 44 Ca 0.43 -1.46 0.13 0.00 -0.53 0.00 0.00 54.58 53.15 2wt8 n ASN 44 Cb 0.45 -0.18 0.43 0.00 -2.08 0.00 0.00 39.78 38.39 2wt8 n ASN 44 CO 0.00 0.00 0.00 0.29 -0.93 0.00 0.00 177.26 176.62 2wt8 n LYS 45 N -1.53 0.25 0.17 -3.83 5.02 -1.26 -2.89 118.16 114.09 2wt8 n LYS 45 Ca 0.06 0.28 0.06 0.00 -2.02 0.00 0.00 58.31 56.69 2wt8 n LYS 45 Cb 0.21 -1.84 0.11 0.00 -0.02 0.00 0.00 35.03 33.49 2wt8 n LYS 45 CO 0.00 0.00 0.00 1.96 -0.52 0.00 0.00 177.40 178.84 2wt8 h GLN 46 N 0.00 0.00 -6.67 1.97 4.20 -1.97 -3.46 115.11 109.18 2wt8 h GLN 46 Ca 0.00 0.00 -0.52 0.00 0.06 0.00 0.00 58.65 58.19 2wt8 h GLN 46 Cb 0.64 0.00 0.06 0.00 0.30 0.00 0.00 27.48 28.48 2wt8 h GLN 46 CO 0.00 0.32 0.96 0.08 -0.67 0.00 0.00 178.83 179.52 2wt8 s VAL 47 N -3.10 2.17 -0.06 -0.54 1.01 -1.14 -4.68 120.40 114.07 2wt8 s VAL 47 Ca 0.05 0.13 0.12 0.00 0.00 0.00 0.00 61.98 62.27 2wt8 s VAL 47 Cb 0.07 -3.08 -0.18 0.00 0.00 0.00 0.00 36.38 33.19 2wt8 s VAL 47 CO 0.71 0.01 0.27 0.35 0.00 0.00 0.00 175.10 176.44 2wt8 n THR 48 N 3.65 0.00 -3.76 3.92 -2.24 0.61 -4.97 114.28 111.49 2wt8 n THR 48 Ca 0.14 -0.26 -0.15 0.00 -2.27 0.00 0.00 64.05 61.51 2wt8 n THR 48 Cb 0.36 0.30 -0.15 0.00 -2.10 0.00 0.00 70.33 68.74 2wt8 n THR 48 CO 0.00 0.00 0.00 -1.00 -0.57 0.00 0.00 175.07 173.50 2wt8 s HIS 49 N -2.74 -0.04 -0.24 4.78 3.76 -1.01 -2.88 115.29 116.91 2wt8 s HIS 49 Ca -0.04 0.27 -0.04 0.00 -0.15 0.00 0.00 55.06 55.10 2wt8 s HIS 49 Cb 0.07 -0.19 -0.00 0.00 1.11 0.00 0.00 32.58 33.57 2wt8 s HIS 49 CO 0.48 -0.12 -0.01 0.08 -0.85 0.00 0.00 174.74 174.31 2wt8 s VAL 50 N 1.16 3.50 -0.33 -0.90 1.01 0.55 -0.92 120.40 124.47 2wt8 s VAL 50 Ca -0.08 -0.57 -0.22 0.00 0.00 0.00 0.00 61.98 61.11 2wt8 s VAL 50 Cb -0.12 -2.66 0.00 0.00 0.00 0.00 0.00 36.38 33.60 2wt8 s VAL 50 CO -0.04 0.33 0.71 -0.63 0.00 0.00 0.00 175.10 175.47 2wt8 s ILE 51 N 1.48 4.83 -0.08 2.22 1.09 -0.46 -1.25 121.20 129.02 2wt8 s ILE 51 Ca 0.05 0.90 0.01 0.00 -1.10 0.00 0.00 60.65 60.50 2wt8 s ILE 51 Cb -0.15 -4.11 0.02 0.00 -1.06 0.00 0.00 42.46 37.16 2wt8 s ILE 51 CO -0.02 -0.28 -0.10 0.12 -0.10 0.00 0.00 174.94 174.56 2wt8 s PHE 52 N 2.85 1.39 -0.16 3.97 2.19 -0.35 -0.80 117.98 127.07 2wt8 s PHE 52 Ca 0.29 -0.58 -0.04 0.00 0.33 0.00 0.00 56.93 56.92 2wt8 s PHE 52 Cb -0.14 -1.09 0.07 0.00 -1.31 0.00 0.00 43.02 40.55 2wt8 s PHE 52 CO 0.14 -0.36 0.17 0.21 1.83 0.00 0.00 175.22 177.21 2wt8 s LYS 53 N 1.10 0.12 -1.43 10.12 2.20 -0.33 -4.51 119.74 127.01 2wt8 s LYS 53 Ca -0.07 0.21 -0.11 0.00 -0.36 0.00 0.00 55.97 55.65 2wt8 s LYS 53 Cb -0.14 -1.16 0.07 0.00 -1.51 0.00 0.00 37.83 35.09 2wt8 s LYS 53 CO -0.01 -0.58 0.67 -0.25 -0.36 0.00 0.00 175.35 174.82 2wt8 n ASP 54 N 5.31 -4.41 -2.28 1.43 8.00 -1.26 -1.00 116.55 122.34 2wt8 n ASP 54 Ca -0.06 -0.52 0.00 0.00 0.71 0.00 0.00 54.79 54.92 2wt8 n ASP 54 Cb 0.49 -3.58 0.00 0.00 -0.02 0.00 0.00 41.12 38.01 2wt8 n ASP 54 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2wt8 n GLY 55 N -1.39 0.45 3.82 0.44 0.00 -1.26 -4.55 105.19 102.70 2wt8 n GLY 55 Ca -0.01 -1.67 -0.38 0.00 0.00 0.00 0.00 46.02 43.97 2wt8 n GLY 55 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2wt8 s TYR 56 N 0.59 3.76 0.33 1.61 2.02 -1.26 -4.97 117.35 119.43 2wt8 s TYR 56 Ca 0.00 1.23 0.06 0.00 -0.37 0.00 0.00 57.07 57.99 2wt8 s TYR 56 Cb 0.00 -2.47 0.73 0.00 -0.40 0.00 0.00 41.96 39.82 2wt8 s TYR 56 CO 0.00 0.55 1.85 0.37 -1.57 0.00 0.00 175.55 176.76 2wt8 h GLN 57 N 4.33 0.77 -0.77 -0.62 5.75 -1.99 -1.98 115.11 120.59 2wt8 h GLN 57 Ca -0.49 -0.05 0.01 0.00 -0.15 0.00 0.00 58.65 57.97 2wt8 h GLN 57 Cb 1.21 -0.17 -0.04 0.00 1.07 0.00 0.00 27.48 29.55 2wt8 h GLN 57 CO 0.64 0.51 0.51 0.66 -2.65 0.00 0.00 178.83 178.50 2wt8 h SER 58 N 0.79 0.89 -0.22 -0.69 4.64 -1.99 0.95 113.55 117.92 2wt8 h SER 58 Ca 0.47 -0.02 -0.08 0.00 -0.47 0.00 0.00 61.79 61.69 2wt8 h SER 58 Cb 0.66 -0.22 -0.00 0.00 -0.31 0.00 0.00 62.40 62.53 2wt8 h SER 58 CO -0.24 0.65 -0.17 0.74 -0.87 0.00 0.00 176.83 176.94 2wt8 h THR 59 N 1.05 1.32 -0.23 2.95 2.02 -1.78 -1.77 112.91 116.46 2wt8 h THR 59 Ca 0.28 -1.30 0.03 0.00 0.77 0.00 0.00 66.41 66.20 2wt8 h THR 59 Cb -0.12 1.67 -0.03 0.00 -1.74 0.00 0.00 68.15 67.93 2wt8 h THR 59 CO -0.06 0.40 0.02 -0.25 0.37 0.00 0.00 175.52 176.00 2wt8 h TRP 60 N 0.21 0.03 -0.59 3.16 2.91 -0.89 -1.61 115.95 119.17 2wt8 h TRP 60 Ca 0.04 0.02 -0.04 0.00 1.13 0.00 0.00 58.89 60.04 2wt8 h TRP 60 Cb 0.70 0.02 -0.03 0.00 -0.51 0.00 0.00 29.16 29.34 2wt8 h TRP 60 CO 0.07 -0.01 0.23 -0.44 -1.03 0.00 0.00 178.44 177.26 2wt8 h ASP 61 N 0.10 0.81 -0.60 2.65 3.32 -0.80 -1.48 116.42 120.43 2wt8 h ASP 61 Ca 0.11 -0.18 -0.05 0.00 0.02 0.00 0.00 57.03 56.93 2wt8 h ASP 61 Cb 0.12 -0.21 -0.02 0.00 0.22 0.00 0.00 39.33 39.44 2wt8 h ASP 61 CO -0.16 0.77 0.17 0.50 -1.72 0.00 0.00 179.24 178.79 2wt8 h LYS 62 N 0.81 0.94 -0.61 3.56 3.64 -1.15 0.28 116.57 124.04 2wt8 h LYS 62 Ca 0.19 -0.21 -0.03 0.00 -1.27 0.00 0.00 60.65 59.33 2wt8 h LYS 62 Cb 0.21 -0.13 -0.03 0.00 -0.41 0.00 0.00 32.23 31.88 2wt8 h LYS 62 CO -0.01 0.85 0.27 0.00 -2.27 0.00 0.00 179.45 178.29 2wt8 h ALA 63 N 1.05 0.79 -0.18 5.00 0.00 -1.01 -0.11 119.26 124.80 2wt8 h ALA 63 Ca 0.19 -0.15 -0.00 0.00 0.00 0.00 0.00 54.91 54.95 2wt8 h ALA 63 Cb 0.32 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 2wt8 h ALA 63 CO -0.00 0.38 0.11 1.96 0.00 0.00 0.00 179.25 181.70 2wt8 h GLN 64 N 0.85 0.24 -0.81 0.00 1.08 -0.98 -0.89 115.11 114.59 2wt8 h GLN 64 Ca 0.21 -0.02 -0.03 0.00 -1.45 0.00 0.00 58.65 57.36 2wt8 h GLN 64 Cb 0.16 -0.05 -0.04 0.00 -0.05 0.00 0.00 27.48 27.50 2wt8 h GLN 64 CO -0.02 0.20 0.41 -0.22 -0.95 0.00 0.00 178.83 178.25 2wt8 h LYS 65 N 0.21 1.16 -0.05 1.46 3.64 -0.61 -3.09 116.57 119.29 2wt8 h LYS 65 Ca 0.06 -0.16 0.00 0.00 -1.27 0.00 0.00 60.65 59.29 2wt8 h LYS 65 Cb 0.03 -0.22 0.00 0.00 -0.41 0.00 0.00 32.23 31.63 2wt8 h LYS 65 CO -0.01 0.88 0.00 0.54 -2.27 0.00 0.00 179.45 178.59 2wt8 n ARG 66 N -4.32 2.21 -1.91 1.90 5.12 -0.08 -4.96 116.66 114.62 2wt8 n ARG 66 Ca 0.08 -1.76 -0.07 0.00 -1.93 0.00 0.00 57.85 54.18 2wt8 n ARG 66 Cb 0.13 -1.47 -0.01 0.00 -1.16 0.00 0.00 32.46 29.95 2wt8 n ARG 66 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 2wt8 n GLY 67 N 1.32 0.28 3.75 -0.13 0.00 -0.49 -5.01 105.19 104.91 2wt8 n GLY 67 Ca 0.15 -0.64 -0.40 0.00 0.00 0.00 0.00 46.02 45.14 2wt8 n GLY 67 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2wt8 s VAL 68 N -2.32 4.77 0.07 1.61 1.01 -0.46 -5.01 120.40 120.08 2wt8 s VAL 68 Ca 0.00 1.55 -0.31 0.00 0.00 0.00 0.00 61.98 63.22 2wt8 s VAL 68 Cb 0.00 -4.08 -0.08 0.00 0.00 0.00 0.00 36.38 32.22 2wt8 s VAL 68 CO 0.00 0.38 1.62 -0.54 0.00 0.00 0.00 175.10 176.56 2wt8 s LYS 69 N -0.08 4.21 -0.23 2.72 1.02 -1.14 -4.63 119.74 121.61 2wt8 s LYS 69 Ca 0.37 2.29 -0.12 0.00 0.02 0.00 0.00 55.97 58.53 2wt8 s LYS 69 Cb -0.20 -3.57 -0.05 0.00 -0.52 0.00 0.00 37.83 33.50 2wt8 s LYS 69 CO 0.22 -0.71 0.22 -0.51 -0.92 0.00 0.00 175.35 173.65 2wt8 s LEU 70 N 2.52 4.13 0.10 3.17 1.43 -1.26 -0.33 118.68 128.43 2wt8 s LEU 70 Ca 0.73 0.22 0.06 0.00 -1.03 0.00 0.00 54.13 54.11 2wt8 s LEU 70 Cb -0.39 -2.21 -0.03 0.00 0.03 0.00 0.00 46.19 43.59 2wt8 s LEU 70 CO 0.32 0.04 -0.16 0.68 0.23 0.00 0.00 176.35 177.46 2wt8 s VAL 71 N 1.07 1.34 0.76 -1.59 -7.23 -0.38 -3.84 120.40 110.53 2wt8 s VAL 71 Ca 0.11 -1.53 -0.12 0.00 -1.81 0.00 0.00 61.98 58.63 2wt8 s VAL 71 Cb -0.14 -1.37 0.05 0.00 0.56 0.00 0.00 36.38 35.49 2wt8 s VAL 71 CO 0.05 -0.26 1.11 -0.94 -0.31 0.00 0.00 175.10 174.75 2wt8 s SER 72 N -2.07 4.89 0.55 4.85 1.04 -0.80 -1.21 113.70 120.95 2wt8 s SER 72 Ca 0.04 1.13 0.22 0.00 0.48 0.00 0.00 55.95 57.82 2wt8 s SER 72 Cb -0.08 -1.85 1.51 0.00 0.10 0.00 0.00 66.02 65.71 2wt8 s SER 72 CO 0.03 -1.69 2.19 -0.37 0.98 0.00 0.00 173.24 174.37 2wt8 h VAL 73 N -0.90 0.78 0.00 5.02 -1.51 -1.92 -1.91 116.25 115.81 2wt8 h VAL 73 Ca -0.46 -0.05 -0.00 0.00 -1.23 0.00 0.00 66.70 64.96 2wt8 h VAL 73 Cb 1.27 1.03 -0.00 0.00 -2.13 0.00 0.00 31.29 31.46 2wt8 h VAL 73 CO 0.63 0.01 -0.00 -0.07 -1.23 0.00 0.00 177.57 176.91 2wt8 h LEU 74 N 0.00 0.00 -0.62 4.19 3.38 -1.94 -2.20 115.31 118.13 2wt8 h LEU 74 Ca -0.00 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.92 2wt8 h LEU 74 Cb 0.03 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 40.75 2wt8 h LEU 74 CO 0.00 0.00 0.18 -0.25 0.09 0.00 0.00 178.44 178.46 2wt8 h TRP 75 N 0.00 1.01 -0.28 1.13 7.01 -1.66 -1.34 115.95 121.81 2wt8 h TRP 75 Ca -0.00 -0.11 0.03 0.00 2.11 0.00 0.00 58.89 60.92 2wt8 h TRP 75 Cb 0.00 -0.29 -0.03 0.00 -2.10 0.00 0.00 29.16 26.75 2wt8 h TRP 75 CO 0.00 0.83 0.10 0.28 -2.79 0.00 0.00 178.44 176.87 2wt8 h VAL 76 N 0.89 0.94 -0.09 2.65 2.07 -1.52 -1.86 116.25 119.32 2wt8 h VAL 76 Ca 0.20 -0.08 -0.10 0.00 0.82 0.00 0.00 66.70 67.54 2wt8 h VAL 76 Cb 0.31 0.69 -0.01 0.00 -1.52 0.00 0.00 31.29 30.76 2wt8 h VAL 76 CO -0.00 0.04 -0.38 -0.08 0.02 0.00 0.00 177.57 177.17 2wt8 h GLU 77 N 0.23 0.19 -0.29 1.57 4.57 -1.47 -2.66 114.58 116.72 2wt8 h GLU 77 Ca 0.12 -0.08 -0.18 0.00 -1.18 0.00 0.00 59.36 58.04 2wt8 h GLU 77 Cb 0.08 -0.01 0.00 0.00 -0.16 0.00 0.00 28.75 28.67 2wt8 h GLU 77 CO -0.12 0.55 -0.53 -0.22 -1.18 0.00 0.00 179.01 177.51 2wt8 h LYS 78 N 0.16 0.88 -0.91 1.92 1.63 -0.86 -0.53 116.57 118.86 2wt8 h LYS 78 Ca 0.02 -0.55 0.06 0.00 -0.85 0.00 0.00 60.65 59.33 2wt8 h LYS 78 Cb 0.75 0.06 -0.06 0.00 -0.60 0.00 0.00 32.23 32.38 2wt8 h LYS 78 CO 0.06 1.19 0.57 0.00 -3.45 0.00 0.00 179.45 177.82 2wt8 h ARG 80 N 1.04 0.27 -0.02 0.00 2.43 -1.18 0.35 114.38 117.28 2wt8 h ARG 80 Ca 0.40 -0.13 -0.19 0.00 -0.81 0.00 0.00 59.98 59.25 2wt8 h ARG 80 Cb 0.18 -0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.71 2wt8 h ARG 80 CO -0.18 0.63 -0.82 1.79 -1.51 0.00 0.00 179.97 179.88 2wt8 h THR 81 N -0.08 1.46 0.00 0.20 1.35 -1.01 -3.05 112.91 111.77 2wt8 h THR 81 Ca 0.03 -2.45 0.00 0.00 -0.55 0.00 0.00 66.41 63.44 2wt8 h THR 81 Cb 0.55 2.35 0.00 0.00 -1.73 0.00 0.00 68.15 69.32 2wt8 h THR 81 CO 0.02 0.72 -0.41 0.00 -0.25 0.00 0.00 175.52 175.60 2wt8 n ALA 82 N -2.47 2.81 -3.56 6.62 0.00 -0.30 -4.96 120.51 118.64 2wt8 n ALA 82 Ca -0.04 -0.20 -0.22 0.00 0.00 0.00 0.00 53.44 52.98 2wt8 n ALA 82 Cb 0.77 -1.26 0.08 0.00 0.00 0.00 0.00 19.45 19.04 2wt8 n ALA 82 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2wt8 n GLY 83 N 1.37 -0.49 3.36 0.00 0.00 0.05 -5.00 105.19 104.48 2wt8 n GLY 83 Ca 0.04 0.21 -0.14 0.00 0.00 0.00 0.00 46.02 46.14 2wt8 n GLY 83 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2wt8 s ALA 84 N -3.34 -1.16 -0.95 4.61 0.00 -0.83 -4.98 121.76 115.11 2wt8 s ALA 84 Ca 0.41 0.50 -0.24 0.00 0.00 0.00 0.00 51.96 52.63 2wt8 s ALA 84 Cb -0.18 0.31 0.03 0.00 0.00 0.00 0.00 23.12 23.28 2wt8 s ALA 84 CO 0.73 -0.45 1.50 -1.58 0.00 0.00 0.00 175.76 175.96 2wt8 s HIS 85 N -2.26 2.38 0.36 0.00 2.46 -1.26 -4.28 115.29 112.70 2wt8 s HIS 85 Ca -0.06 -0.50 -0.27 0.00 0.47 0.00 0.00 55.06 54.70 2wt8 s HIS 85 Cb -0.01 -4.59 -0.09 0.00 -0.13 0.00 0.00 32.58 27.76 2wt8 s HIS 85 CO -0.01 -1.95 1.15 0.42 -2.47 0.00 0.00 174.74 171.88 2wt8 s ILE 86 N 5.83 3.29 0.07 0.89 -1.09 -1.26 -4.94 121.20 123.97 2wt8 s ILE 86 Ca 0.48 1.14 -0.30 0.00 -2.23 0.00 0.00 60.65 59.74 2wt8 s ILE 86 Cb -0.02 -3.67 -0.10 0.00 -1.58 0.00 0.00 42.46 37.09 2wt8 s ILE 86 CO -0.04 0.16 1.94 -0.67 -1.23 0.00 0.00 174.94 175.09 2wt8 n ASP 87 N 0.44 4.14 0.23 3.58 -0.08 -1.26 -4.89 116.55 118.72 2wt8 n ASP 87 Ca 0.02 0.93 0.07 0.00 -1.51 0.00 0.00 54.79 54.30 2wt8 n ASP 87 Cb 0.46 -1.53 0.55 0.00 2.34 0.00 0.00 41.12 42.94 2wt8 n ASP 87 CO 0.00 0.00 0.00 -0.33 0.12 0.00 0.00 177.20 176.99 2wt8 h GLU 88 N 9.97 0.00 0.00 -0.67 3.07 -1.95 -2.45 114.58 122.54 2wt8 h GLU 88 Ca -0.49 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.37 2wt8 h GLU 88 Cb 1.23 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 29.14 2wt8 h GLU 88 CO 0.94 0.14 0.00 -1.13 -1.40 0.00 0.00 179.01 177.56 2wt8 n SER 89 N -4.30 0.63 0.10 1.42 3.41 -1.26 -1.59 113.62 112.02 2wt8 n SER 89 Ca -0.03 0.66 0.13 0.00 -0.26 0.00 0.00 58.87 59.37 2wt8 n SER 89 Cb 0.21 -0.79 0.43 0.00 -0.26 0.00 0.00 64.21 63.80 2wt8 n SER 89 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 2wt8 n LEU 90 N -2.19 0.73 -3.20 1.04 4.77 -0.92 -4.21 117.00 113.01 2wt8 n LEU 90 Ca 0.02 0.57 -0.24 0.00 -0.03 0.00 0.00 56.01 56.33 2wt8 n LEU 90 Cb 0.22 -0.35 -0.06 0.00 -2.33 0.00 0.00 43.42 40.91 2wt8 n LEU 90 CO 0.19 -0.18 -0.07 0.49 -1.33 0.00 0.00 177.39 176.49 2wt8 n PHE 91 N -2.18 1.94 -2.15 -1.77 3.72 -0.62 -5.08 117.46 111.32 2wt8 n PHE 91 Ca 0.06 -3.89 -0.38 0.00 -0.05 0.00 0.00 57.45 53.19 2wt8 n PHE 91 Cb 0.41 -0.46 0.00 0.00 -0.94 0.00 0.00 39.48 38.50 2wt8 n PHE 91 CO 0.00 0.00 0.00 -1.25 -0.05 0.00 0.00 176.76 175.46 2wt8 s PRO 92 N -2.36 3.67 0.53 -1.08 0.04 -1.26 -1.91 135.00 132.63 2wt8 s PRO 92 Ca 0.41 1.90 -0.07 0.00 0.04 0.00 0.00 61.00 63.28 2wt8 s PRO 92 Cb 0.23 -2.42 -0.03 0.00 0.04 0.00 0.00 34.50 32.32 2wt8 s PRO 92 CO -0.08 -0.66 0.86 0.00 0.04 0.00 0.00 177.00 177.16 2wt8 s ALA 93 N -1.47 3.32 0.05 8.56 0.00 -1.25 -4.16 121.76 126.81 2wt8 s ALA 93 Ca 0.64 -0.45 0.08 0.00 0.00 0.00 0.00 51.96 52.23 2wt8 s ALA 93 Cb -0.32 -2.70 -0.03 0.00 0.00 0.00 0.00 23.12 20.07 2wt8 s ALA 93 CO 0.39 -0.51 -0.22 0.00 0.00 0.00 0.00 175.76 175.42 2wt8 s ALA 94 N -2.88 2.46 0.00 0.00 0.00 -1.26 -4.95 121.76 115.13 2wt8 s ALA 94 Ca 0.50 -1.25 0.00 0.00 0.00 0.00 0.00 51.96 51.21 2wt8 s ALA 94 Cb -0.10 -0.62 0.00 0.00 0.00 0.00 0.00 23.12 22.40 2wt8 s ALA 94 CO 0.47 0.56 0.29 -1.71 0.00 0.00 0.00 175.76 175.36