#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wt8 n ALA 0 N 0.00 0.00 -2.42 4.61 0.00 -1.26 -5.32 120.51 116.12 2wt8 n ALA 0 Ca 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 53.44 53.24 2wt8 n ALA 0 Cb 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 19.45 19.34 2wt8 n ALA 0 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2wt8 s ALA 2 N -1.08 1.92 0.82 0.00 0.00 -1.26 -5.28 121.76 116.88 2wt8 s ALA 2 Ca 0.00 -1.52 -0.11 0.00 0.00 0.00 0.00 51.96 50.33 2wt8 s ALA 2 Cb 0.00 -0.13 0.08 0.00 0.00 0.00 0.00 23.12 23.07 2wt8 s ALA 2 CO 0.00 0.15 1.09 0.00 0.00 0.00 0.00 175.76 177.00 2wt8 s ALA 3 N -2.41 2.01 0.31 0.00 0.00 -1.26 -4.95 121.76 115.46 2wt8 s ALA 3 Ca 0.17 0.08 -0.29 0.00 0.00 0.00 0.00 51.96 51.92 2wt8 s ALA 3 Cb -0.04 -3.22 -0.13 0.00 0.00 0.00 0.00 23.12 19.74 2wt8 s ALA 3 CO 0.06 -1.95 1.24 -2.30 0.00 0.00 0.00 175.76 172.81 2wt8 n PRO 4 N -3.63 1.94 -0.17 0.00 -0.02 -1.26 -4.86 135.00 127.00 2wt8 n PRO 4 Ca 0.08 0.68 -0.02 0.00 -2.02 0.00 0.00 63.50 62.22 2wt8 n PRO 4 Cb 0.54 -2.23 0.07 0.00 -0.02 0.00 0.00 33.50 31.87 2wt8 n PRO 4 CO 0.00 0.00 0.00 0.82 1.98 0.00 0.00 175.50 178.30 2wt8 h ILE 5 N 2.50 0.79 -0.81 4.25 2.04 -1.92 -2.40 117.51 121.96 2wt8 h ILE 5 Ca -0.44 -0.12 -0.54 0.00 1.00 0.00 0.00 64.86 64.76 2wt8 h ILE 5 Cb 1.29 0.43 -0.31 0.00 -0.74 0.00 0.00 36.82 37.49 2wt8 h ILE 5 CO 0.64 0.06 0.13 0.18 0.00 0.00 0.00 178.15 179.16 2wt8 n LEU 6 N -5.03 6.10 -4.62 1.44 4.77 -1.26 -3.85 117.00 114.55 2wt8 n LEU 6 Ca 0.06 -4.31 -0.46 0.00 -0.03 0.00 0.00 56.01 51.27 2wt8 n LEU 6 Cb 0.23 -0.70 -0.03 0.00 -2.33 0.00 0.00 43.42 40.59 2wt8 n LEU 6 CO 0.23 1.62 0.85 1.17 -1.33 0.00 0.00 177.39 179.93 2wt8 n LYS 7 N -0.90 1.60 -0.76 3.23 3.00 -0.91 -1.94 118.16 121.48 2wt8 n LYS 7 Ca 0.51 0.57 0.00 0.00 -0.00 0.00 0.00 58.31 59.39 2wt8 n LYS 7 Cb 0.91 -2.13 0.00 0.00 0.00 0.00 0.00 35.03 33.80 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 2.00 0.00 -4.72 3.14 8.00 -1.26 -5.00 116.55 118.71 2wt8 n ASP 8 Ca 0.13 0.00 -0.42 0.00 0.71 0.00 0.00 54.79 55.21 2wt8 n ASP 8 Cb 0.29 -0.33 -0.04 0.00 -0.02 0.00 0.00 41.12 41.02 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 -3.41 4.40 -0.29 2.53 1.01 -0.82 -4.95 120.40 118.88 2wt8 s VAL 9 Ca 0.00 1.85 0.03 0.00 0.00 0.00 0.00 61.98 63.86 2wt8 s VAL 9 Cb 0.00 -4.18 0.08 0.00 0.00 0.00 0.00 36.38 32.27 2wt8 s VAL 9 CO 0.00 0.21 -0.04 -0.69 0.00 0.00 0.00 175.10 174.58 2wt8 s VAL 10 N 0.51 2.08 -0.03 2.92 1.01 -1.26 -1.17 120.40 124.45 2wt8 s VAL 10 Ca 0.52 -1.82 -0.01 0.00 0.00 0.00 0.00 61.98 60.66 2wt8 s VAL 10 Cb -0.25 -2.33 -0.04 0.00 0.00 0.00 0.00 36.38 33.76 2wt8 s VAL 10 CO 0.30 -0.26 0.07 0.00 0.00 0.00 0.00 175.10 175.21 2wt8 s ALA 11 N 1.09 3.55 -0.10 5.51 0.00 0.18 -0.42 121.76 131.57 2wt8 s ALA 11 Ca -0.01 -0.84 0.01 0.00 0.00 0.00 0.00 51.96 51.13 2wt8 s ALA 11 Cb -0.19 -1.60 -0.02 0.00 0.00 0.00 0.00 23.12 21.31 2wt8 s ALA 11 CO -0.07 0.66 -0.15 -0.47 0.00 0.00 0.00 175.76 175.74 2wt8 s TYR 12 N -1.12 2.75 -0.16 0.00 5.04 -0.21 -0.47 117.35 123.18 2wt8 s TYR 12 Ca 0.20 -0.54 -0.01 0.00 -2.44 0.00 0.00 57.07 54.28 2wt8 s TYR 12 Cb -0.12 -1.77 -0.01 0.00 0.35 0.00 0.00 41.96 40.42 2wt8 s TYR 12 CO 0.11 -0.12 -0.11 0.08 -1.34 0.00 0.00 175.55 174.17 2wt8 s VAL 13 N 0.03 3.00 -0.40 3.14 1.01 -1.26 -1.58 120.40 124.34 2wt8 s VAL 13 Ca -0.05 -0.65 0.02 0.00 0.00 0.00 0.00 61.98 61.30 2wt8 s VAL 13 Cb -0.15 -2.29 0.15 0.00 0.00 0.00 0.00 36.38 34.09 2wt8 s VAL 13 CO 0.04 0.50 0.27 -0.70 0.00 0.00 0.00 175.10 175.21 2wt8 s GLU 14 N 0.83 0.85 -0.24 2.72 2.12 -0.06 -4.87 118.70 120.06 2wt8 s GLU 14 Ca -0.04 -1.78 0.02 0.00 0.36 0.00 0.00 54.97 53.53 2wt8 s GLU 14 Cb -0.15 -1.57 0.06 0.00 0.26 0.00 0.00 34.13 32.73 2wt8 s GLU 14 CO 0.01 -1.27 -0.08 0.08 -0.54 0.00 0.00 175.26 173.46 2wt8 s VAL 15 N 0.52 1.78 0.22 3.70 1.01 -1.26 -1.13 120.40 125.24 2wt8 s VAL 15 Ca 0.23 -1.34 0.11 0.00 0.00 0.00 0.00 61.98 60.99 2wt8 s VAL 15 Cb -0.13 -1.96 -0.05 0.00 0.00 0.00 0.00 36.38 34.24 2wt8 s VAL 15 CO -0.07 -0.04 -0.22 0.26 0.00 0.00 0.00 175.10 175.03 2wt8 s TRP 16 N 1.29 2.25 0.81 5.22 0.52 0.01 -0.31 118.94 128.72 2wt8 s TRP 16 Ca -0.06 -0.36 -0.12 0.00 0.02 0.00 0.00 56.10 55.57 2wt8 s TRP 16 Cb -0.19 -1.07 0.08 0.00 -1.15 0.00 0.00 33.47 31.14 2wt8 s TRP 16 CO -0.06 0.55 1.15 -1.54 0.02 0.00 0.00 176.95 177.08 2wt8 s SER 17 N -2.94 3.80 0.27 2.95 1.04 -0.38 -4.54 113.70 113.90 2wt8 s SER 17 Ca 0.23 2.16 -0.02 0.00 0.48 0.00 0.00 55.95 58.81 2wt8 s SER 17 Cb -0.07 -2.56 0.42 0.00 0.10 0.00 0.00 66.02 63.91 2wt8 s SER 17 CO 0.11 -2.52 1.89 0.28 0.98 0.00 0.00 173.24 173.99 2wt8 h SER 18 N -1.07 1.02 0.08 7.02 0.02 -1.93 -1.23 113.55 117.46 2wt8 h SER 18 Ca -0.45 0.01 0.00 0.00 -0.84 0.00 0.00 61.79 60.51 2wt8 h SER 18 Cb 1.27 -0.21 0.00 0.00 0.14 0.00 0.00 62.40 63.60 2wt8 h SER 18 CO 0.47 0.66 -0.01 -0.46 -1.14 0.00 0.00 176.83 176.35 2wt8 n ASN 19 N -4.49 0.26 0.00 3.07 0.23 -1.26 -4.92 115.26 108.15 2wt8 n ASN 19 Ca 0.15 -0.96 0.00 0.00 -0.53 0.00 0.00 54.58 53.24 2wt8 n ASN 19 Cb 0.18 -0.03 0.00 0.00 -2.08 0.00 0.00 39.78 37.84 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 1.07 0.53 0.15 4.83 0.00 -0.46 -4.92 105.19 106.40 2wt8 n GLY 20 Ca 0.22 0.00 0.09 0.00 0.00 0.00 0.00 46.02 46.33 2wt8 n GLY 20 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 173.32 172.41 2wt8 h THR 21 N 0.00 0.15 -3.45 2.61 1.35 -1.91 -3.47 112.91 108.20 2wt8 h THR 21 Ca 0.00 -1.25 -0.44 0.00 -0.55 0.00 0.00 66.41 64.17 2wt8 h THR 21 Cb 0.09 1.84 -0.34 0.00 -1.73 0.00 0.00 68.15 68.01 2wt8 h THR 21 CO 0.00 0.09 -0.78 -1.61 -0.25 0.00 0.00 175.52 172.97 2wt8 s GLU 22 N -3.21 1.05 -0.30 4.72 0.41 -1.26 -5.03 118.70 115.08 2wt8 s GLU 22 Ca 0.02 -0.18 -0.12 0.00 -0.41 0.00 0.00 54.97 54.28 2wt8 s GLU 22 Cb 0.08 -0.98 -0.04 0.00 -1.78 0.00 0.00 34.13 31.41 2wt8 s GLU 22 CO 0.74 -0.06 0.23 1.21 -0.49 0.00 0.00 175.26 176.90 2wt8 s ASN 23 N 0.86 6.06 -0.12 -0.19 3.84 -1.26 -1.25 114.94 122.89 2wt8 s ASN 23 Ca -0.12 -0.11 0.17 0.00 0.21 0.00 0.00 52.86 53.01 2wt8 s ASN 23 Cb -0.15 -2.14 0.67 0.00 -0.55 0.00 0.00 41.25 39.08 2wt8 s ASN 23 CO 0.01 -0.13 1.58 -1.22 -2.79 0.00 0.00 177.10 174.55 2wt8 n TYR 24 N 5.11 1.36 -0.11 0.43 4.01 0.58 -4.69 117.16 123.85 2wt8 n TYR 24 Ca -0.13 -0.64 0.03 0.00 -0.16 0.00 0.00 57.90 57.00 2wt8 n TYR 24 Cb 0.51 -0.24 0.34 0.00 -0.31 0.00 0.00 39.34 39.64 2wt8 n TYR 24 CO 0.00 0.00 0.00 0.77 -0.46 0.00 0.00 176.86 177.17 2wt8 h SER 25 N 3.63 0.65 -1.00 7.72 0.02 -1.89 -2.27 113.55 120.42 2wt8 h SER 25 Ca 0.00 -0.01 0.03 0.00 -0.84 0.00 0.00 61.79 60.97 2wt8 h SER 25 Cb 1.41 -0.16 -0.06 0.00 0.14 0.00 0.00 62.40 63.73 2wt8 h SER 25 CO 0.22 0.47 0.65 0.50 -1.14 0.00 0.00 176.83 177.53 2wt8 h LYS 26 N 0.77 1.23 -0.83 3.45 3.64 -1.94 0.53 116.57 123.43 2wt8 h LYS 26 Ca 0.22 -0.07 0.15 0.00 -1.27 0.00 0.00 60.65 59.68 2wt8 h LYS 26 Cb -0.04 -0.28 -0.10 0.00 -0.41 0.00 0.00 32.23 31.41 2wt8 h LYS 26 CO -0.05 0.82 0.40 1.15 -2.27 0.00 0.00 179.45 179.49 2wt8 h THR 27 N 1.27 0.68 0.00 1.00 2.02 -1.78 -2.09 112.91 114.02 2wt8 h THR 27 Ca 0.39 -0.19 -0.18 0.00 0.77 0.00 0.00 66.41 67.20 2wt8 h THR 27 Cb -0.02 0.08 -0.03 0.00 -1.74 0.00 0.00 68.15 66.44 2wt8 h THR 27 CO -0.12 0.10 -1.45 0.49 0.37 0.00 0.00 175.52 174.91 2wt8 n PHE 28 N -4.92 0.99 -0.01 3.16 3.72 -0.72 -3.08 117.46 116.60 2wt8 n PHE 28 Ca 0.17 0.33 -0.10 0.00 -0.05 0.00 0.00 57.45 57.80 2wt8 n PHE 28 Cb 0.45 -1.10 -0.05 0.00 -0.94 0.00 0.00 39.48 37.85 2wt8 n PHE 28 CO 0.00 0.00 0.00 1.15 -0.05 0.00 0.00 176.76 177.86 2wt8 h THR 29 N 0.00 0.97 -0.45 4.37 2.02 -0.72 -1.44 112.91 117.66 2wt8 h THR 29 Ca -0.18 -0.03 0.06 0.00 0.77 0.00 0.00 66.41 67.03 2wt8 h THR 29 Cb 1.63 0.86 -0.05 0.00 -1.74 0.00 0.00 68.15 68.85 2wt8 h THR 29 CO 0.05 0.02 0.15 0.74 0.37 0.00 0.00 175.52 176.84 2wt8 h THR 30 N 0.09 0.83 -0.81 3.16 2.02 -1.44 -1.57 112.91 115.19 2wt8 h THR 30 Ca 0.05 -0.11 -0.03 0.00 0.77 0.00 0.00 66.41 67.09 2wt8 h THR 30 Cb 0.03 0.50 -0.04 0.00 -1.74 0.00 0.00 68.15 66.91 2wt8 h THR 30 CO -0.06 0.06 0.37 1.56 0.37 0.00 0.00 175.52 177.82 2wt8 h GLN 31 N 0.31 1.17 -0.40 6.66 4.20 -1.43 -1.70 115.11 123.91 2wt8 h GLN 31 Ca 0.21 -0.18 -0.07 0.00 0.06 0.00 0.00 58.65 58.67 2wt8 h GLN 31 Cb 0.23 -0.21 -0.01 0.00 0.30 0.00 0.00 27.48 27.79 2wt8 h GLN 31 CO -0.23 0.91 -0.02 -0.07 -0.67 0.00 0.00 178.83 178.75 2wt8 h LEU 32 N 1.16 0.72 -0.94 1.46 3.38 -0.85 -2.93 115.31 117.31 2wt8 h LEU 32 Ca 0.28 -0.32 -0.09 0.00 0.09 0.00 0.00 57.88 57.84 2wt8 h LEU 32 Cb 0.14 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 40.68 2wt8 h LEU 32 CO -0.03 0.87 -0.16 0.58 0.09 0.00 0.00 178.44 179.78 2wt8 h VAL 33 N 0.55 1.25 0.00 1.22 2.07 -1.09 -1.52 116.25 118.73 2wt8 h VAL 33 Ca 0.11 -1.16 0.00 0.00 0.82 0.00 0.00 66.70 66.48 2wt8 h VAL 33 Cb 0.51 1.18 0.00 0.00 -1.52 0.00 0.00 31.29 31.46 2wt8 h VAL 33 CO 0.03 0.38 0.00 0.47 0.02 0.00 0.00 177.57 178.47 2wt8 n ASP 34 N -4.16 1.07 0.00 0.57 8.00 -0.66 -4.19 116.55 117.18 2wt8 n ASP 34 Ca 0.01 -1.01 0.00 0.00 0.71 0.00 0.00 54.79 54.50 2wt8 n ASP 34 Cb 0.37 -0.21 0.00 0.00 -0.02 0.00 0.00 41.12 41.25 2wt8 n ASP 34 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2wt8 n GLY 36 N 1.50 -0.64 3.82 0.44 0.00 -1.03 -4.98 105.19 104.29 2wt8 n GLY 36 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 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 -0.07 2.75 0.07 4.61 0.00 -0.60 -4.16 121.76 124.35 2wt8 s ALA 37 Ca 0.00 0.21 -0.03 0.00 0.00 0.00 0.00 51.96 52.14 2wt8 s ALA 37 Cb 0.00 -3.19 -0.05 0.00 0.00 0.00 0.00 23.12 19.88 2wt8 s ALA 37 CO 0.00 -0.96 0.27 0.15 0.00 0.00 0.00 175.76 175.22 2wt8 s LYS 38 N -4.57 3.53 -0.08 0.00 1.02 -0.32 -4.17 119.74 115.14 2wt8 s LYS 38 Ca 0.60 -0.23 0.04 0.00 0.02 0.00 0.00 55.97 56.40 2wt8 s LYS 38 Cb -0.14 -3.00 0.00 0.00 -0.52 0.00 0.00 37.83 34.17 2wt8 s LYS 38 CO 0.46 0.58 -0.21 0.08 -0.92 0.00 0.00 175.35 175.34 2wt8 s VAL 39 N -1.48 1.83 -0.11 3.17 1.01 -1.26 -0.65 120.40 122.90 2wt8 s VAL 39 Ca 0.34 -0.90 -0.06 0.00 0.00 0.00 0.00 61.98 61.36 2wt8 s VAL 39 Cb -0.13 -1.58 -0.04 0.00 0.00 0.00 0.00 36.38 34.63 2wt8 s VAL 39 CO 0.23 0.51 0.13 -0.55 0.00 0.00 0.00 175.10 175.42 2wt8 s SER 40 N 0.30 6.26 0.44 3.32 0.15 0.38 -4.91 113.70 119.64 2wt8 s SER 40 Ca -0.14 0.43 0.25 0.00 0.70 0.00 0.00 55.95 57.18 2wt8 s SER 40 Cb -0.16 -2.00 0.75 0.00 -1.71 0.00 0.00 66.02 62.89 2wt8 s SER 40 CO 0.07 0.40 1.75 0.11 1.20 0.00 0.00 173.24 176.77 2wt8 h LYS 41 N 4.97 0.00 -6.35 5.44 1.79 -2.00 -3.42 116.57 117.00 2wt8 h LYS 41 Ca -0.54 0.00 -0.61 0.00 -2.18 0.00 0.00 60.65 57.32 2wt8 h LYS 41 Cb 1.22 0.00 -0.18 0.00 -1.58 0.00 0.00 32.23 31.69 2wt8 h LYS 41 CO 0.58 0.16 -0.81 0.95 -1.08 0.00 0.00 179.45 179.25 2wt8 s THR 42 N -3.44 2.16 -1.21 -0.16 -4.23 -1.26 -5.00 115.64 102.51 2wt8 s THR 42 Ca 0.03 -2.00 -0.18 0.00 -1.18 0.00 0.00 61.69 58.36 2wt8 s THR 42 Cb 0.08 -2.02 0.10 0.00 1.34 0.00 0.00 72.50 72.00 2wt8 s THR 42 CO 0.64 -0.20 1.57 0.12 -0.54 0.00 0.00 174.62 176.22 2wt8 s PHE 43 N -1.83 2.96 0.36 3.99 2.19 -1.26 -4.89 117.98 119.50 2wt8 s PHE 43 Ca 0.19 -1.64 0.06 0.00 0.33 0.00 0.00 56.93 55.87 2wt8 s PHE 43 Cb -0.07 -4.60 0.06 0.00 -1.31 0.00 0.00 43.02 37.10 2wt8 s PHE 43 CO 0.09 -1.70 0.50 0.27 1.83 0.00 0.00 175.22 176.21 2wt8 n ASN 44 N 7.61 1.26 0.19 6.13 0.23 -1.26 -5.00 115.26 124.41 2wt8 n ASN 44 Ca 0.42 -1.92 0.14 0.00 -0.53 0.00 0.00 54.58 52.68 2wt8 n ASN 44 Cb 0.46 -0.27 0.60 0.00 -2.08 0.00 0.00 39.78 38.49 2wt8 n ASN 44 CO 0.00 0.00 0.00 0.11 -0.93 0.00 0.00 177.26 176.44 2wt8 h LYS 45 N 0.00 0.00 0.00 -3.83 1.57 -2.04 -2.87 116.57 109.39 2wt8 h LYS 45 Ca -0.17 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.61 2wt8 h LYS 45 Cb 0.76 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.07 2wt8 h LYS 45 CO 0.23 0.00 -0.30 1.04 -0.57 0.00 0.00 179.45 179.86 2wt8 n GLN 46 N -2.55 0.19 -2.02 3.15 1.13 -1.26 -4.88 117.38 111.14 2wt8 n GLN 46 Ca 0.01 0.10 -0.42 0.00 -1.94 0.00 0.00 57.00 54.76 2wt8 n GLN 46 Cb 0.23 -1.67 -0.03 0.00 0.11 0.00 0.00 30.24 28.88 2wt8 n GLN 46 CO 0.00 0.00 0.00 0.08 -1.44 0.00 0.00 177.06 175.70 2wt8 s VAL 47 N -3.09 2.75 -0.06 5.09 1.01 -1.09 -4.72 120.40 120.29 2wt8 s VAL 47 Ca 0.10 0.59 0.14 0.00 0.00 0.00 0.00 61.98 62.80 2wt8 s VAL 47 Cb 0.14 -3.38 -0.21 0.00 0.00 0.00 0.00 36.38 32.94 2wt8 s VAL 47 CO 0.65 0.07 0.23 0.35 0.00 0.00 0.00 175.10 176.39 2wt8 n THR 48 N 3.05 0.32 -3.93 3.92 -2.24 0.44 -4.94 114.28 110.90 2wt8 n THR 48 Ca 0.09 -0.42 -0.13 0.00 -2.27 0.00 0.00 64.05 61.33 2wt8 n THR 48 Cb 0.40 -0.11 -0.14 0.00 -2.10 0.00 0.00 70.33 68.38 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 -2.78 0.12 -0.18 4.78 3.76 -1.01 -1.59 115.29 118.39 2wt8 s HIS 49 Ca -0.06 -0.02 -0.00 0.00 -0.15 0.00 0.00 55.06 54.83 2wt8 s HIS 49 Cb 0.07 -0.09 0.01 0.00 1.11 0.00 0.00 32.58 33.68 2wt8 s HIS 49 CO 0.59 -0.01 -0.15 0.08 -0.85 0.00 0.00 174.74 174.40 2wt8 s VAL 50 N 0.04 2.54 -0.34 -0.90 1.01 0.43 -1.04 120.40 122.13 2wt8 s VAL 50 Ca -0.00 -0.79 -0.19 0.00 0.00 0.00 0.00 61.98 61.00 2wt8 s VAL 50 Cb -0.01 -2.10 -0.00 0.00 0.00 0.00 0.00 36.38 34.27 2wt8 s VAL 50 CO -0.00 0.50 0.56 -0.63 0.00 0.00 0.00 175.10 175.53 2wt8 s ILE 51 N 1.22 4.97 -0.10 2.22 1.09 -0.61 -1.48 121.20 128.51 2wt8 s ILE 51 Ca 0.03 0.51 0.02 0.00 -1.10 0.00 0.00 60.65 60.11 2wt8 s ILE 51 Cb -0.14 -3.99 0.01 0.00 -1.06 0.00 0.00 42.46 37.29 2wt8 s ILE 51 CO -0.07 -0.21 -0.15 0.12 -0.10 0.00 0.00 174.94 174.53 2wt8 s PHE 52 N 2.50 1.87 -0.16 3.97 2.19 -0.59 -0.88 117.98 126.88 2wt8 s PHE 52 Ca 0.21 -0.82 -0.04 0.00 0.33 0.00 0.00 56.93 56.61 2wt8 s PHE 52 Cb -0.15 -1.35 0.08 0.00 -1.31 0.00 0.00 43.02 40.29 2wt8 s PHE 52 CO 0.13 -0.42 0.24 0.21 1.83 0.00 0.00 175.22 177.22 2wt8 s LYS 53 N 0.86 0.16 -1.46 10.12 2.20 -0.28 -4.56 119.74 126.78 2wt8 s LYS 53 Ca -0.10 0.51 -0.11 0.00 -0.36 0.00 0.00 55.97 55.92 2wt8 s LYS 53 Cb -0.15 -0.52 0.07 0.00 -1.51 0.00 0.00 37.83 35.71 2wt8 s LYS 53 CO 0.01 -0.45 0.77 -0.25 -0.36 0.00 0.00 175.35 175.07 2wt8 n ASP 54 N 5.34 -4.79 -1.72 1.43 8.00 -1.26 -0.81 116.55 122.73 2wt8 n ASP 54 Ca -0.05 -0.56 0.00 0.00 0.71 0.00 0.00 54.79 54.88 2wt8 n ASP 54 Cb 0.50 -3.87 0.00 0.00 -0.02 0.00 0.00 41.12 37.73 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 -1.51 0.39 3.79 0.44 0.00 -1.26 -4.55 105.19 102.49 2wt8 n GLY 55 Ca -0.00 -1.81 -0.39 0.00 0.00 0.00 0.00 46.02 43.82 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 0.79 3.84 0.38 1.61 2.02 -1.26 -4.96 117.35 119.77 2wt8 s TYR 56 Ca 0.00 1.53 0.05 0.00 -0.37 0.00 0.00 57.07 58.28 2wt8 s TYR 56 Cb 0.00 -2.69 0.76 0.00 -0.40 0.00 0.00 41.96 39.63 2wt8 s TYR 56 CO 0.00 0.50 2.03 0.37 -1.57 0.00 0.00 175.55 176.87 2wt8 h GLN 57 N 4.19 0.67 -0.35 -0.62 5.75 -1.99 -1.78 115.11 120.98 2wt8 h GLN 57 Ca -0.48 -0.04 -0.03 0.00 -0.15 0.00 0.00 58.65 57.95 2wt8 h GLN 57 Cb 1.21 -0.15 -0.02 0.00 1.07 0.00 0.00 27.48 29.59 2wt8 h GLN 57 CO 0.65 0.45 0.08 0.66 -2.65 0.00 0.00 178.83 178.02 2wt8 h SER 58 N 0.69 0.46 -0.24 -0.69 4.64 -1.99 -0.11 113.55 116.31 2wt8 h SER 58 Ca 0.21 -0.06 -0.08 0.00 -0.47 0.00 0.00 61.79 61.38 2wt8 h SER 58 Cb -0.02 -0.12 -0.01 0.00 -0.31 0.00 0.00 62.40 61.95 2wt8 h SER 58 CO -0.05 0.47 -0.17 0.74 -0.87 0.00 0.00 176.83 176.95 2wt8 h THR 59 N 0.50 1.31 0.04 2.95 2.02 -1.74 -1.43 112.91 116.55 2wt8 h THR 59 Ca 0.12 -1.29 0.02 0.00 0.77 0.00 0.00 66.41 66.02 2wt8 h THR 59 Cb 0.20 1.62 -0.02 0.00 -1.74 0.00 0.00 68.15 68.21 2wt8 h THR 59 CO -0.00 0.40 -0.12 -0.25 0.37 0.00 0.00 175.52 175.92 2wt8 h TRP 60 N 0.26 -0.31 -0.69 3.16 2.91 -1.04 -0.43 115.95 119.82 2wt8 h TRP 60 Ca 0.05 0.01 -0.05 0.00 1.13 0.00 0.00 58.89 60.03 2wt8 h TRP 60 Cb 0.70 0.13 -0.03 0.00 -0.51 0.00 0.00 29.16 29.45 2wt8 h TRP 60 CO 0.07 -0.18 0.24 -0.44 -1.03 0.00 0.00 178.44 177.10 2wt8 h ASP 61 N -0.22 0.96 -0.35 2.65 3.32 -1.02 -0.50 116.42 121.24 2wt8 h ASP 61 Ca 0.03 -0.15 -0.09 0.00 0.02 0.00 0.00 57.03 56.84 2wt8 h ASP 61 Cb 0.26 -0.25 -0.01 0.00 0.22 0.00 0.00 39.33 39.55 2wt8 h ASP 61 CO -0.09 0.87 -0.13 0.50 -1.72 0.00 0.00 179.24 178.66 2wt8 h LYS 62 N 1.00 0.71 -0.67 3.56 3.64 -1.10 -0.30 116.57 123.41 2wt8 h LYS 62 Ca 0.23 -0.30 0.02 0.00 -1.27 0.00 0.00 60.65 59.33 2wt8 h LYS 62 Cb 0.24 -0.03 -0.04 0.00 -0.41 0.00 0.00 32.23 31.99 2wt8 h LYS 62 CO -0.01 0.89 0.43 0.00 -2.27 0.00 0.00 179.45 178.49 2wt8 h ALA 63 N 0.80 0.87 -0.44 5.00 0.00 -0.72 -1.76 119.26 123.00 2wt8 h ALA 63 Ca 0.08 -0.03 -0.04 0.00 0.00 0.00 0.00 54.91 54.93 2wt8 h ALA 63 Cb 0.66 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 18.20 2wt8 h ALA 63 CO 0.04 0.21 0.14 1.96 0.00 0.00 0.00 179.25 181.60 2wt8 h GLN 64 N 0.85 0.69 -0.77 0.00 1.08 -0.86 -0.97 115.11 115.13 2wt8 h GLN 64 Ca 0.26 -0.15 0.00 0.00 -1.45 0.00 0.00 58.65 57.31 2wt8 h GLN 64 Cb -0.02 -0.10 -0.04 0.00 -0.05 0.00 0.00 27.48 27.27 2wt8 h GLN 64 CO -0.09 0.67 0.48 -0.22 -0.95 0.00 0.00 178.83 178.72 2wt8 h LYS 65 N 0.57 1.03 -0.01 1.46 3.64 -0.85 -2.90 116.57 119.52 2wt8 h LYS 65 Ca 0.14 -0.08 0.00 0.00 -1.27 0.00 0.00 60.65 59.44 2wt8 h LYS 65 Cb 0.27 -0.22 0.00 0.00 -0.41 0.00 0.00 32.23 31.87 2wt8 h LYS 65 CO -0.00 0.70 -0.20 0.54 -2.27 0.00 0.00 179.45 178.22 2wt8 n ARG 66 N -4.52 0.70 -2.26 1.90 1.74 -0.68 -4.93 116.66 108.61 2wt8 n ARG 66 Ca 0.07 -0.33 -0.14 0.00 -0.77 0.00 0.00 57.85 56.68 2wt8 n ARG 66 Cb 0.04 -1.49 -0.01 0.00 -1.02 0.00 0.00 32.46 29.98 2wt8 n ARG 66 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2wt8 n GLY 67 N 1.33 -0.19 3.74 -0.13 0.00 -0.48 -4.99 105.19 104.47 2wt8 n GLY 67 Ca 0.13 -0.32 -0.40 0.00 0.00 0.00 0.00 46.02 45.43 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 -2.68 4.26 0.02 1.61 1.01 -0.55 -4.99 120.40 119.08 2wt8 s VAL 68 Ca 0.00 2.04 -0.30 0.00 0.00 0.00 0.00 61.98 63.72 2wt8 s VAL 68 Cb -0.00 -4.31 -0.06 0.00 0.00 0.00 0.00 36.38 32.01 2wt8 s VAL 68 CO 0.00 0.43 1.41 -0.54 0.00 0.00 0.00 175.10 176.40 2wt8 s LYS 69 N -0.72 4.28 -0.41 2.72 1.02 -0.62 -4.62 119.74 121.39 2wt8 s LYS 69 Ca 0.43 2.00 -0.12 0.00 0.02 0.00 0.00 55.97 58.29 2wt8 s LYS 69 Cb -0.25 -3.54 0.05 0.00 -0.52 0.00 0.00 37.83 33.57 2wt8 s LYS 69 CO 0.31 -0.57 0.27 -0.51 -0.92 0.00 0.00 175.35 173.93 2wt8 s LEU 70 N 2.27 5.06 0.16 3.17 1.43 -1.26 -0.43 118.68 129.07 2wt8 s LEU 70 Ca 0.64 -1.16 0.11 0.00 -1.03 0.00 0.00 54.13 52.69 2wt8 s LEU 70 Cb -0.32 -2.07 -0.04 0.00 0.03 0.00 0.00 46.19 43.79 2wt8 s LEU 70 CO 0.27 -0.48 -0.25 0.68 0.23 0.00 0.00 176.35 176.80 2wt8 s VAL 71 N 1.56 2.26 0.71 -1.59 -7.23 -0.55 -1.70 120.40 113.86 2wt8 s VAL 71 Ca 0.03 -1.87 -0.08 0.00 -1.81 0.00 0.00 61.98 58.26 2wt8 s VAL 71 Cb -0.21 -2.03 0.06 0.00 0.56 0.00 0.00 36.38 34.76 2wt8 s VAL 71 CO 0.06 -0.02 1.03 -0.94 -0.31 0.00 0.00 175.10 174.93 2wt8 s SER 72 N -2.33 4.88 0.51 4.85 1.04 -0.94 -1.55 113.70 120.16 2wt8 s SER 72 Ca 0.17 0.56 0.22 0.00 0.48 0.00 0.00 55.95 57.38 2wt8 s SER 72 Cb -0.09 -1.23 1.36 0.00 0.10 0.00 0.00 66.02 66.16 2wt8 s SER 72 CO 0.08 -1.58 2.09 -0.37 0.98 0.00 0.00 173.24 174.44 2wt8 h VAL 73 N -0.63 0.79 -0.70 5.02 -1.51 -1.91 -2.06 116.25 115.25 2wt8 h VAL 73 Ca -0.45 -0.40 -0.02 0.00 -1.23 0.00 0.00 66.70 64.60 2wt8 h VAL 73 Cb 1.31 1.23 -0.03 0.00 -2.13 0.00 0.00 31.29 31.67 2wt8 h VAL 73 CO 0.61 0.10 0.35 0.25 -1.23 0.00 0.00 177.57 177.65 2wt8 h LEU 74 N 0.00 0.89 -0.70 4.19 5.85 -1.93 -1.58 115.31 122.04 2wt8 h LEU 74 Ca -0.00 -0.09 0.09 0.00 0.84 0.00 0.00 57.88 58.72 2wt8 h LEU 74 Cb 0.23 -0.23 -0.07 0.00 0.37 0.00 0.00 40.66 40.96 2wt8 h LEU 74 CO 0.01 0.74 0.34 -0.25 -0.34 0.00 0.00 178.44 178.95 2wt8 h TRP 75 N 0.98 0.61 -0.21 1.25 7.01 -1.58 0.26 115.95 124.28 2wt8 h TRP 75 Ca 0.24 0.03 0.02 0.00 2.11 0.00 0.00 58.89 61.29 2wt8 h TRP 75 Cb 0.08 -0.17 -0.02 0.00 -2.10 0.00 0.00 29.16 26.95 2wt8 h TRP 75 CO 0.01 0.22 0.08 0.28 -2.79 0.00 0.00 178.44 176.24 2wt8 h VAL 76 N 0.58 0.97 -0.53 2.65 2.07 -1.31 -1.40 116.25 119.28 2wt8 h VAL 76 Ca 0.34 -0.07 0.02 0.00 0.82 0.00 0.00 66.70 67.82 2wt8 h VAL 76 Cb 0.36 0.76 -0.03 0.00 -1.52 0.00 0.00 31.29 30.86 2wt8 h VAL 76 CO -0.27 0.03 0.33 -0.08 0.02 0.00 0.00 177.57 177.60 2wt8 h GLU 77 N 0.19 0.64 -0.12 1.57 4.81 -0.92 -2.21 114.58 118.54 2wt8 h GLU 77 Ca 0.09 -0.04 -0.11 0.00 -0.13 0.00 0.00 59.36 59.17 2wt8 h GLU 77 Cb 0.04 -0.14 -0.01 0.00 0.63 0.00 0.00 28.75 29.27 2wt8 h GLU 77 CO -0.08 0.42 -0.43 0.87 -0.73 0.00 0.00 179.01 179.06 2wt8 h LYS 78 N 0.66 0.27 -0.53 1.92 1.79 -0.65 0.13 116.57 120.15 2wt8 h LYS 78 Ca 0.21 -0.14 -0.04 0.00 -2.18 0.00 0.00 60.65 58.50 2wt8 h LYS 78 Cb -0.01 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 30.62 2wt8 h LYS 78 CO -0.08 0.66 0.18 0.00 -1.08 0.00 0.00 179.45 179.13 2wt8 h ARG 80 N 0.73 0.78 -0.75 0.00 2.43 -0.75 -0.71 114.38 116.10 2wt8 h ARG 80 Ca 0.17 -0.21 -0.05 0.00 -0.81 0.00 0.00 59.98 59.08 2wt8 h ARG 80 Cb 0.25 -0.09 -0.03 0.00 -0.42 0.00 0.00 29.97 29.68 2wt8 h ARG 80 CO -0.01 0.79 0.26 1.15 -1.51 0.00 0.00 179.97 180.64 2wt8 h THR 81 N 0.64 1.26 0.00 0.20 2.02 -0.69 -2.60 112.91 113.74 2wt8 h THR 81 Ca 0.14 -0.88 0.00 0.00 0.77 0.00 0.00 66.41 66.45 2wt8 h THR 81 Cb 0.39 0.41 0.00 0.00 -1.74 0.00 0.00 68.15 67.20 2wt8 h THR 81 CO 0.01 0.35 0.00 0.00 0.37 0.00 0.00 175.52 176.25 2wt8 h ALA 82 N 1.16 1.00 -5.48 6.16 0.00 -1.09 -3.47 119.26 117.54 2wt8 h ALA 82 Ca 0.25 0.00 -0.41 0.00 0.00 0.00 0.00 54.91 54.74 2wt8 h ALA 82 Cb 0.27 0.00 0.07 0.00 0.00 0.00 0.00 17.79 18.13 2wt8 h ALA 82 CO -0.01 0.00 -0.66 0.41 0.00 0.00 0.00 179.25 178.98 2wt8 n GLY 83 N 0.98 -0.53 3.41 0.00 0.00 -0.31 -4.99 105.19 103.75 2wt8 n GLY 83 Ca 0.04 0.20 -0.13 0.00 0.00 0.00 0.00 46.02 46.13 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 -3.25 -1.46 -0.83 4.61 0.00 -0.97 -4.93 121.76 114.93 2wt8 s ALA 84 Ca 0.50 0.56 -0.25 0.00 0.00 0.00 0.00 51.96 52.77 2wt8 s ALA 84 Cb -0.23 0.61 0.02 0.00 0.00 0.00 0.00 23.12 23.52 2wt8 s ALA 84 CO 0.62 -0.63 1.46 -1.58 0.00 0.00 0.00 175.76 175.63 2wt8 s HIS 85 N -3.08 2.25 0.43 0.00 2.46 -1.25 -4.41 115.29 111.70 2wt8 s HIS 85 Ca -0.02 -0.16 -0.23 0.00 0.47 0.00 0.00 55.06 55.13 2wt8 s HIS 85 Cb -0.00 -4.54 -0.09 0.00 -0.13 0.00 0.00 32.58 27.82 2wt8 s HIS 85 CO -0.07 -2.03 1.05 0.42 -2.47 0.00 0.00 174.74 171.64 2wt8 s ILE 86 N 6.25 3.70 0.17 0.89 -1.09 -1.26 -4.97 121.20 124.89 2wt8 s ILE 86 Ca 0.45 1.21 -0.32 0.00 -2.23 0.00 0.00 60.65 59.77 2wt8 s ILE 86 Cb -0.06 -3.58 -0.12 0.00 -1.58 0.00 0.00 42.46 37.13 2wt8 s ILE 86 CO 0.06 -0.08 1.76 -0.67 -1.23 0.00 0.00 174.94 174.78 2wt8 n ASP 87 N -0.41 3.96 0.29 3.58 -0.08 -1.26 -4.86 116.55 117.76 2wt8 n ASP 87 Ca 0.07 1.04 0.17 0.00 -1.51 0.00 0.00 54.79 54.55 2wt8 n ASP 87 Cb 0.50 -1.55 0.89 0.00 2.34 0.00 0.00 41.12 43.30 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 7.37 0.00 0.00 -0.67 3.07 -1.95 -1.81 114.58 120.59 2wt8 h GLU 88 Ca -0.44 0.00 -0.01 0.00 -0.50 0.00 0.00 59.36 58.41 2wt8 h GLU 88 Cb 1.21 0.00 -0.00 0.00 -0.84 0.00 0.00 28.75 29.12 2wt8 h GLU 88 CO 0.95 0.05 -0.02 0.66 -1.40 0.00 0.00 179.01 179.24 2wt8 h SER 89 N 0.00 0.00 0.90 1.42 4.64 -1.96 -3.01 113.55 115.53 2wt8 h SER 89 Ca -0.00 0.00 -0.17 0.00 -0.47 0.00 0.00 61.79 61.15 2wt8 h SER 89 Cb 0.23 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.29 2wt8 h SER 89 CO 0.01 0.02 -0.83 -0.07 -0.87 0.00 0.00 176.83 175.09 2wt8 h LEU 90 N 0.00 0.00 -5.99 5.97 3.38 -1.70 -3.38 115.31 113.59 2wt8 h LEU 90 Ca -0.00 0.00 -0.55 0.00 0.09 0.00 0.00 57.88 57.42 2wt8 h LEU 90 Cb 0.22 0.00 -0.40 0.00 0.09 0.00 0.00 40.66 40.58 2wt8 h LEU 90 CO 0.00 0.83 -1.03 0.49 0.09 0.00 0.00 178.44 178.82 2wt8 n PHE 91 N -3.50 0.53 -2.26 1.13 3.72 -1.14 -5.07 117.46 110.87 2wt8 n PHE 91 Ca -0.00 -3.72 -0.35 0.00 -0.05 0.00 0.00 57.45 53.33 2wt8 n PHE 91 Cb 0.81 -0.40 -0.00 0.00 -0.94 0.00 0.00 39.48 38.95 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 -1.74 3.39 0.73 -1.08 0.04 -1.24 -2.21 135.00 132.90 2wt8 s PRO 92 Ca 0.37 1.53 -0.12 0.00 0.04 0.00 0.00 61.00 62.82 2wt8 s PRO 92 Cb 0.21 -2.02 0.04 0.00 0.04 0.00 0.00 34.50 32.77 2wt8 s PRO 92 CO -0.09 -0.80 1.11 0.00 0.04 0.00 0.00 177.00 177.25 2wt8 s ALA 93 N -1.88 2.29 0.10 8.56 0.00 -0.69 -4.15 121.76 125.98 2wt8 s ALA 93 Ca 0.71 0.42 0.09 0.00 0.00 0.00 0.00 51.96 53.18 2wt8 s ALA 93 Cb -0.22 -3.31 -0.04 0.00 0.00 0.00 0.00 23.12 19.55 2wt8 s ALA 93 CO 0.27 -1.64 -0.19 0.00 0.00 0.00 0.00 175.76 174.21 2wt8 s ALA 94 N -2.62 2.63 -0.77 0.00 0.00 -1.26 -4.91 121.76 114.83 2wt8 s ALA 94 Ca 0.64 -1.32 0.06 0.00 0.00 0.00 0.00 51.96 51.35 2wt8 s ALA 94 Cb -0.19 -0.65 0.05 0.00 0.00 0.00 0.00 23.12 22.33 2wt8 s ALA 94 CO 0.50 0.58 0.69 -1.71 0.00 0.00 0.00 175.76 175.83