#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ws8 s ALA 2 N 0.00 -0.43 0.01 3.17 0.00 -1.26 -4.83 121.76 118.41 1ws8 s ALA 2 Ca 0.00 -0.36 0.03 0.00 0.00 0.00 0.00 51.96 51.63 1ws8 s ALA 2 Cb 0.00 0.45 -0.01 0.00 0.00 0.00 0.00 23.12 23.55 1ws8 s ALA 2 CO 0.00 -0.48 -0.11 0.99 0.00 0.00 0.00 175.76 176.16 1ws8 s THR 3 N -3.38 0.83 -0.25 0.00 2.01 -1.26 -4.99 115.64 108.61 1ws8 s THR 3 Ca 0.01 -0.63 -0.13 0.00 0.31 0.00 0.00 61.69 61.25 1ws8 s THR 3 Cb 0.02 -0.73 -0.04 0.00 0.01 0.00 0.00 72.50 71.76 1ws8 s THR 3 CO -0.08 0.10 0.28 -0.69 -0.69 0.00 0.00 174.62 173.53 1ws8 s VAL 4 N -0.51 5.26 -0.31 3.82 1.01 -1.26 -1.69 120.40 126.73 1ws8 s VAL 4 Ca 0.02 0.40 -0.10 0.00 0.00 0.00 0.00 61.98 62.29 1ws8 s VAL 4 Cb -0.05 -3.61 -0.01 0.00 0.00 0.00 0.00 36.38 32.70 1ws8 s VAL 4 CO 0.00 0.25 0.16 -1.00 0.00 0.00 0.00 175.10 174.51 1ws8 s HIS 5 N 1.54 3.18 -0.45 5.22 3.76 -0.08 -4.96 115.29 123.49 1ws8 s HIS 5 Ca 0.12 -0.47 -0.26 0.00 -0.15 0.00 0.00 55.06 54.30 1ws8 s HIS 5 Cb -0.15 -2.36 0.03 0.00 1.11 0.00 0.00 32.58 31.21 1ws8 s HIS 5 CO 0.08 -0.42 0.98 0.15 -0.85 0.00 0.00 174.74 174.69 1ws8 s LYS 6 N 1.64 3.62 0.02 1.40 1.02 -1.26 -0.70 119.74 125.47 1ws8 s LYS 6 Ca 0.05 0.32 -0.30 0.00 0.02 0.00 0.00 55.97 56.06 1ws8 s LYS 6 Cb -0.17 -3.91 -0.09 0.00 -0.52 0.00 0.00 37.83 33.14 1ws8 s LYS 6 CO 0.07 -1.23 1.98 0.28 -0.92 0.00 0.00 175.35 175.53 1ws8 n VAL 7 N 6.47 0.75 -0.84 3.17 0.31 -0.59 -1.01 118.33 126.59 1ws8 n VAL 7 Ca 0.08 -0.14 0.00 0.00 -0.01 0.00 0.00 64.34 64.26 1ws8 n VAL 7 Cb 0.49 -2.29 0.00 0.00 -0.91 0.00 0.00 33.84 31.13 1ws8 n VAL 7 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1ws8 n GLY 8 N 4.58 0.72 7.00 2.92 0.00 -1.26 -3.75 105.19 115.40 1ws8 n GLY 8 Ca 0.21 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.23 1ws8 n GLY 8 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1ws8 n ASP 9 N 0.00 0.00 0.31 1.61 8.00 -0.18 -1.19 116.55 125.10 1ws8 n ASP 9 Ca 0.00 0.00 0.19 0.00 0.71 0.00 0.00 54.79 55.69 1ws8 n ASP 9 Cb 0.00 0.00 0.98 0.00 -0.02 0.00 0.00 41.12 42.08 1ws8 n ASP 9 CO 0.00 0.00 0.00 0.77 -0.39 0.00 0.00 177.20 177.58 1ws8 h SER 10 N 3.68 0.00 0.62 -2.24 4.64 -1.90 -2.43 113.55 115.92 1ws8 h SER 10 Ca 0.00 0.00 -0.17 0.00 -0.47 0.00 0.00 61.79 61.15 1ws8 h SER 10 Cb 0.00 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.07 1ws8 h SER 10 CO 0.00 0.02 -0.79 0.74 -0.87 0.00 0.00 176.83 175.94 1ws8 h THR 11 N 0.00 1.50 -0.33 2.95 2.02 -1.48 -3.49 112.91 114.07 1ws8 h THR 11 Ca -0.00 -2.51 0.00 0.00 0.77 0.00 0.00 66.41 64.67 1ws8 h THR 11 Cb 0.19 2.37 0.00 0.00 -1.74 0.00 0.00 68.15 68.97 1ws8 h THR 11 CO 0.00 0.73 0.00 0.61 0.37 0.00 0.00 175.52 177.23 1ws8 n GLY 12 N 0.69 -1.25 3.41 2.16 0.00 -0.92 -4.63 105.19 104.65 1ws8 n GLY 12 Ca -0.02 -1.24 -0.44 0.00 0.00 0.00 0.00 46.02 44.31 1ws8 n GLY 12 CO 0.00 0.00 0.00 0.86 0.00 0.00 0.00 173.32 174.18 1ws8 s TRP 13 N 0.00 3.17 0.28 1.61 -0.00 -0.59 -4.38 118.94 119.03 1ws8 s TRP 13 Ca 0.00 -0.76 -0.14 0.00 -0.00 0.00 0.00 56.10 55.20 1ws8 s TRP 13 Cb 0.00 -3.28 0.01 0.00 -0.00 0.00 0.00 33.47 30.19 1ws8 s TRP 13 CO 0.00 -0.88 0.56 -0.08 -0.00 0.00 0.00 176.95 176.55 1ws8 s THR 14 N 2.02 0.00 0.00 5.86 -1.32 -1.26 -4.52 115.64 116.41 1ws8 s THR 14 Ca 0.08 -1.31 0.00 0.00 -1.21 0.00 0.00 61.69 59.26 1ws8 s THR 14 Cb -0.22 -2.27 0.00 0.00 -1.51 0.00 0.00 72.50 68.49 1ws8 s THR 14 CO 0.09 0.00 0.48 0.35 -2.21 0.00 0.00 174.62 173.33 1ws8 n THR 15 N -0.43 0.23 -0.32 5.08 -2.24 -1.26 -4.81 114.28 110.53 1ws8 n THR 15 Ca -0.02 -0.39 0.05 0.00 -2.27 0.00 0.00 64.05 61.42 1ws8 n THR 15 Cb 0.61 1.15 0.20 0.00 -2.10 0.00 0.00 70.33 70.20 1ws8 n THR 15 CO 0.00 0.00 0.00 0.25 -0.57 0.00 0.00 175.07 174.75 1ws8 h LEU 16 N 0.00 0.74 -8.33 3.22 7.12 -1.99 -3.42 115.31 112.64 1ws8 h LEU 16 Ca 0.00 0.06 -0.17 0.00 0.13 0.00 0.00 57.88 57.90 1ws8 h LEU 16 Cb 0.44 -0.09 -0.15 0.00 -0.53 0.00 0.00 40.66 40.33 1ws8 h LEU 16 CO 0.00 0.39 -0.69 0.68 -0.13 0.00 0.00 178.44 178.70 1ws8 s VAL 17 N -5.99 0.44 0.39 1.05 -7.23 -1.26 -5.13 120.40 102.66 1ws8 s VAL 17 Ca -0.12 -1.86 -0.27 0.00 -1.81 0.00 0.00 61.98 57.92 1ws8 s VAL 17 Cb 0.21 -1.59 -0.09 0.00 0.56 0.00 0.00 36.38 35.46 1ws8 s VAL 17 CO 0.79 -0.94 1.33 -2.84 -0.31 0.00 0.00 175.10 173.14 1ws8 s PRO 18 N -3.87 4.06 -0.10 4.82 0.02 -1.26 -4.99 135.00 133.68 1ws8 s PRO 18 Ca 0.09 2.24 -0.05 0.00 0.02 0.00 0.00 61.00 63.30 1ws8 s PRO 18 Cb 0.07 -2.86 0.04 0.00 0.02 0.00 0.00 34.50 31.77 1ws8 s PRO 18 CO -0.08 -0.44 0.24 -0.47 -0.33 0.00 0.00 177.00 175.93 1ws8 s TYR 19 N -1.21 -0.32 -0.89 6.54 5.04 -1.26 -5.10 117.35 120.15 1ws8 s TYR 19 Ca 0.55 0.77 -0.20 0.00 -2.44 0.00 0.00 57.07 55.74 1ws8 s TYR 19 Cb -0.40 0.05 0.10 0.00 0.35 0.00 0.00 41.96 42.06 1ws8 s TYR 19 CO 0.52 -0.23 1.16 0.34 -1.34 0.00 0.00 175.55 176.00 1ws8 s ASP 20 N 1.19 6.51 0.51 4.32 -1.08 -1.26 -4.84 116.67 122.01 1ws8 s ASP 20 Ca -0.09 -1.70 0.29 0.00 -0.52 0.00 0.00 52.55 50.53 1ws8 s ASP 20 Cb -0.10 -2.44 1.30 0.00 -1.46 0.00 0.00 42.92 40.22 1ws8 s ASP 20 CO -0.08 -1.23 1.98 1.88 0.52 0.00 0.00 175.17 178.23 1ws8 h TYR 21 N 9.18 0.00 -0.48 -5.34 -1.99 -1.84 -2.49 116.97 114.02 1ws8 h TYR 21 Ca 0.07 0.00 -0.12 0.00 2.00 0.00 0.00 58.73 60.68 1ws8 h TYR 21 Cb 1.03 0.00 -0.02 0.00 2.00 0.00 0.00 36.73 39.75 1ws8 h TYR 21 CO 1.15 0.12 -0.18 0.00 -0.00 0.00 0.00 178.16 179.25 1ws8 h ALA 22 N 1.88 0.78 -0.43 3.88 0.00 -1.88 -0.65 119.26 122.84 1ws8 h ALA 22 Ca -0.00 -0.37 -0.11 0.00 0.00 0.00 0.00 54.91 54.42 1ws8 h ALA 22 Cb 0.51 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.12 1ws8 h ALA 22 CO 0.02 0.66 -0.19 0.87 0.00 0.00 0.00 179.25 180.61 1ws8 h LYS 23 N 0.82 0.85 -0.07 0.00 1.79 -1.87 -1.43 116.57 116.66 1ws8 h LYS 23 Ca 0.12 -0.33 -0.00 0.00 -2.18 0.00 0.00 60.65 58.26 1ws8 h LYS 23 Cb 0.73 -0.04 -0.00 0.00 -1.58 0.00 0.00 32.23 31.33 1ws8 h LYS 23 CO 0.06 0.96 0.04 2.35 -1.08 0.00 0.00 179.45 181.78 1ws8 h TRP 24 N 0.74 0.09 -0.76 -1.35 7.01 -1.11 -2.19 115.95 118.39 1ws8 h TRP 24 Ca 0.11 -0.00 0.01 0.00 2.11 0.00 0.00 58.89 61.11 1ws8 h TRP 24 Cb 0.71 -0.03 -0.04 0.00 -2.10 0.00 0.00 29.16 27.71 1ws8 h TRP 24 CO 0.04 0.12 0.50 0.00 -2.79 0.00 0.00 178.44 176.31 1ws8 h ALA 25 N 0.96 0.96 0.00 2.65 0.00 -0.95 -2.39 119.26 120.48 1ws8 h ALA 25 Ca 0.02 -0.05 -0.03 0.00 0.00 0.00 0.00 54.91 54.85 1ws8 h ALA 25 Cb 0.06 -0.31 -0.00 0.00 0.00 0.00 0.00 17.79 17.54 1ws8 h ALA 25 CO -0.00 0.38 -0.13 0.77 0.00 0.00 0.00 179.25 180.26 1ws8 h SER 26 N 1.02 0.00 0.22 0.00 0.02 -1.07 -2.12 113.55 111.62 1ws8 h SER 26 Ca 0.28 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.23 1ws8 h SER 26 Cb -0.12 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.42 1ws8 h SER 26 CO -0.06 0.13 -0.09 -1.54 -1.14 0.00 0.00 176.83 174.13 1ws8 n SER 27 N -3.54 0.69 -4.59 3.07 3.41 -0.84 -4.86 113.62 106.96 1ws8 n SER 27 Ca -0.01 -0.86 -0.25 0.00 -0.26 0.00 0.00 58.87 57.49 1ws8 n SER 27 Cb 0.27 -0.02 -0.08 0.00 -0.26 0.00 0.00 64.21 64.12 1ws8 n SER 27 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 1ws8 s ASN 28 N -2.32 4.29 -0.22 4.04 0.01 -0.80 -5.10 114.94 114.85 1ws8 s ASN 28 Ca 0.33 -0.68 0.02 0.00 -0.71 0.00 0.00 52.86 51.82 1ws8 s ASN 28 Cb 0.20 -0.72 0.04 0.00 0.41 0.00 0.00 41.25 41.19 1ws8 s ASN 28 CO 0.44 0.05 -0.15 -0.54 -1.51 0.00 0.00 177.10 175.39 1ws8 s LYS 29 N -3.33 2.51 -0.22 -0.60 1.02 -1.26 -4.97 119.74 112.89 1ws8 s LYS 29 Ca 0.29 -1.07 -0.11 0.00 0.02 0.00 0.00 55.97 55.10 1ws8 s LYS 29 Cb -0.07 -2.69 -0.05 0.00 -0.52 0.00 0.00 37.83 34.50 1ws8 s LYS 29 CO 0.17 -0.40 0.20 -0.06 -0.92 0.00 0.00 175.35 174.34 1ws8 s PHE 30 N 1.22 3.36 0.21 3.18 0.40 -1.26 -5.06 117.98 120.02 1ws8 s PHE 30 Ca -0.02 0.34 0.11 0.00 -0.60 0.00 0.00 56.93 56.76 1ws8 s PHE 30 Cb -0.17 -2.28 -0.04 0.00 0.51 0.00 0.00 43.02 41.03 1ws8 s PHE 30 CO -0.09 0.13 -0.20 -1.01 0.70 0.00 0.00 175.22 174.75 1ws8 s HIS 31 N 0.87 2.37 0.29 0.36 3.76 -1.26 -1.20 115.29 120.48 1ws8 s HIS 31 Ca 0.10 -0.32 -0.30 0.00 -0.15 0.00 0.00 55.06 54.38 1ws8 s HIS 31 Cb -0.13 -1.15 -0.12 0.00 1.11 0.00 0.00 32.58 32.30 1ws8 s HIS 31 CO 0.03 0.54 1.60 0.28 -0.85 0.00 0.00 174.74 176.34 1ws8 n VAL 32 N 0.06 0.99 0.00 -0.90 0.31 -1.26 -1.26 118.33 116.27 1ws8 n VAL 32 Ca -0.11 -0.25 0.00 0.00 -0.01 0.00 0.00 64.34 63.97 1ws8 n VAL 32 Cb 0.57 -1.96 0.00 0.00 -0.91 0.00 0.00 33.84 31.53 1ws8 n VAL 32 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1ws8 n GLY 33 N 2.22 2.21 3.87 2.92 0.00 0.16 -4.97 105.19 111.60 1ws8 n GLY 33 Ca 0.09 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.82 1ws8 n GLY 33 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1ws8 s ASP 34 N -1.48 4.00 0.05 1.61 1.01 -0.39 -4.50 116.67 116.97 1ws8 s ASP 34 Ca 0.00 0.77 -0.02 0.00 0.71 0.00 0.00 52.55 54.01 1ws8 s ASP 34 Cb 0.00 -1.23 -0.04 0.00 1.01 0.00 0.00 42.92 42.66 1ws8 s ASP 34 CO 0.00 -2.22 -0.01 -0.94 0.21 0.00 0.00 175.17 172.20 1ws8 s SER 35 N -4.45 0.45 -0.05 0.27 1.04 -0.68 -1.25 113.70 109.03 1ws8 s SER 35 Ca 0.64 -0.95 0.02 0.00 0.48 0.00 0.00 55.95 56.14 1ws8 s SER 35 Cb -0.11 0.21 -0.03 0.00 0.10 0.00 0.00 66.02 66.19 1ws8 s SER 35 CO 0.51 -0.60 -0.10 -0.76 0.98 0.00 0.00 173.24 173.27 1ws8 s LEU 36 N -2.86 2.99 -0.21 2.42 1.43 0.31 -0.90 118.68 121.84 1ws8 s LEU 36 Ca 0.06 -0.12 0.02 0.00 -1.03 0.00 0.00 54.13 53.06 1ws8 s LEU 36 Cb 0.07 -1.65 0.04 0.00 0.03 0.00 0.00 46.19 44.68 1ws8 s LEU 36 CO -0.10 0.34 -0.15 -0.22 0.23 0.00 0.00 176.35 176.45 1ws8 s LEU 37 N -0.88 2.68 -0.32 1.79 2.96 0.12 -0.78 118.68 124.25 1ws8 s LEU 37 Ca 0.13 -0.98 -0.11 0.00 -0.22 0.00 0.00 54.13 52.95 1ws8 s LEU 37 Cb -0.11 -1.48 -0.01 0.00 0.50 0.00 0.00 46.19 45.09 1ws8 s LEU 37 CO 0.02 -0.09 0.18 -0.36 -1.32 0.00 0.00 176.35 174.78 1ws8 s PHE 38 N 1.22 3.19 -0.19 5.38 0.40 -0.25 -1.54 117.98 126.20 1ws8 s PHE 38 Ca -0.01 -0.44 -0.05 0.00 -0.60 0.00 0.00 56.93 55.83 1ws8 s PHE 38 Cb -0.16 -2.39 -0.03 0.00 0.51 0.00 0.00 43.02 40.95 1ws8 s PHE 38 CO -0.09 -0.42 -0.01 -0.80 0.70 0.00 0.00 175.22 174.60 1ws8 s ASN 39 N 1.65 4.85 0.15 1.36 0.02 -1.26 -1.81 114.94 119.91 1ws8 s ASN 39 Ca 0.05 -0.17 -0.25 0.00 -1.02 0.00 0.00 52.86 51.47 1ws8 s ASN 39 Cb -0.17 -1.82 0.06 0.00 0.02 0.00 0.00 41.25 39.34 1ws8 s ASN 39 CO 0.08 0.10 0.93 -0.72 0.02 0.00 0.00 177.10 177.50 1ws8 s TYR 40 N 0.81 -0.16 -0.45 2.20 -0.85 -0.55 -1.55 117.35 116.81 1ws8 s TYR 40 Ca 0.00 -0.14 -0.25 0.00 -0.52 0.00 0.00 57.07 56.15 1ws8 s TYR 40 Cb -0.14 0.64 0.03 0.00 0.38 0.00 0.00 41.96 42.86 1ws8 s TYR 40 CO 0.02 -0.84 0.91 1.21 -1.52 0.00 0.00 175.55 175.33 1ws8 s ASN 41 N -2.90 6.51 0.00 -0.18 3.84 -1.26 -4.47 114.94 116.47 1ws8 s ASN 41 Ca 0.11 0.14 0.09 0.00 0.21 0.00 0.00 52.86 53.42 1ws8 s ASN 41 Cb -0.02 -2.45 0.53 0.00 -0.55 0.00 0.00 41.25 38.77 1ws8 s ASN 41 CO 0.01 -1.02 0.99 -0.46 -2.79 0.00 0.00 177.10 173.83 1ws8 n ASN 42 N 7.09 0.00 0.05 -4.21 2.04 -1.26 -1.37 115.26 117.59 1ws8 n ASN 42 Ca 0.06 -0.74 0.12 0.00 -0.44 0.00 0.00 54.58 53.58 1ws8 n ASN 42 Cb 0.48 0.00 0.16 0.00 -2.53 0.00 0.00 39.78 37.89 1ws8 n ASN 42 CO 0.00 0.00 0.00 0.29 -0.44 0.00 0.00 177.26 177.11 1ws8 n LYS 43 N -0.77 0.26 -0.00 -3.83 4.76 -1.26 -4.28 118.16 113.04 1ws8 n LYS 43 Ca 0.07 0.07 0.01 0.00 -2.87 0.00 0.00 58.31 55.58 1ws8 n LYS 43 Cb 0.03 -1.65 -0.02 0.00 -1.84 0.00 0.00 35.03 31.54 1ws8 n LYS 43 CO 0.00 0.00 0.00 1.19 -1.37 0.00 0.00 177.40 177.22 1ws8 n PHE 44 N -2.03 0.00 -4.19 2.13 3.01 -0.47 -5.10 117.46 110.81 1ws8 n PHE 44 Ca 0.03 0.00 -0.13 0.00 1.01 0.00 0.00 57.45 58.36 1ws8 n PHE 44 Cb 0.43 -0.07 -0.09 0.00 -0.01 0.00 0.00 39.48 39.74 1ws8 n PHE 44 CO 0.00 0.00 0.00 -1.01 1.01 0.00 0.00 176.76 176.76 1ws8 s HIS 45 N -2.18 1.16 0.37 1.38 3.76 -0.96 -4.88 115.29 113.93 1ws8 s HIS 45 Ca -0.01 -1.35 -0.08 0.00 -0.15 0.00 0.00 55.06 53.48 1ws8 s HIS 45 Cb 0.02 -0.48 0.02 0.00 1.11 0.00 0.00 32.58 33.25 1ws8 s HIS 45 CO 0.11 -0.73 0.61 0.54 -0.85 0.00 0.00 174.74 174.42 1ws8 s ASN 46 N -3.18 0.58 -0.08 1.40 6.03 -1.26 -4.49 114.94 113.94 1ws8 s ASN 46 Ca 0.37 -1.36 0.00 0.00 -1.03 0.00 0.00 52.86 50.84 1ws8 s ASN 46 Cb 0.05 0.75 0.02 0.00 -3.03 0.00 0.00 41.25 39.04 1ws8 s ASN 46 CO 0.14 -1.47 -0.06 -0.69 -2.03 0.00 0.00 177.10 172.99 1ws8 s VAL 47 N -2.71 0.80 -0.03 3.54 1.01 -0.50 -4.26 120.40 118.25 1ws8 s VAL 47 Ca 0.24 -0.20 0.07 0.00 0.00 0.00 0.00 61.98 62.09 1ws8 s VAL 47 Cb -0.02 -0.83 -0.02 0.00 0.00 0.00 0.00 36.38 35.52 1ws8 s VAL 47 CO 0.17 0.31 -0.25 -0.76 0.00 0.00 0.00 175.10 174.57 1ws8 s LEU 48 N 1.38 2.05 -0.15 3.92 1.43 0.44 -0.72 118.68 127.02 1ws8 s LEU 48 Ca -0.02 -0.47 -0.13 0.00 -1.03 0.00 0.00 54.13 52.48 1ws8 s LEU 48 Cb -0.14 -1.30 -0.05 0.00 0.03 0.00 0.00 46.19 44.74 1ws8 s LEU 48 CO -0.03 0.28 0.28 -1.58 0.23 0.00 0.00 176.35 175.53 1ws8 s GLN 49 N -0.42 4.19 0.37 1.70 0.74 -0.40 -1.23 119.66 124.61 1ws8 s GLN 49 Ca 0.05 0.08 0.06 0.00 0.05 0.00 0.00 55.36 55.60 1ws8 s GLN 49 Cb -0.11 -3.40 -0.03 0.00 1.10 0.00 0.00 33.01 30.57 1ws8 s GLN 49 CO 0.01 0.29 0.22 0.14 -0.55 0.00 0.00 175.29 175.40 1ws8 s VAL 50 N 0.31 0.22 0.58 1.34 -7.23 -0.64 -0.56 120.40 114.42 1ws8 s VAL 50 Ca 0.16 -2.00 0.06 0.00 -1.81 0.00 0.00 61.98 58.39 1ws8 s VAL 50 Cb -0.13 -2.41 0.07 0.00 0.56 0.00 0.00 36.38 34.47 1ws8 s VAL 50 CO 0.04 0.00 0.79 1.51 -0.31 0.00 0.00 175.10 177.13 1ws8 s ASP 51 N -3.48 5.05 0.21 4.85 1.47 -1.26 -3.99 116.67 119.52 1ws8 s ASP 51 Ca 0.33 -0.55 -0.09 0.00 1.18 0.00 0.00 52.55 53.42 1ws8 s ASP 51 Cb 0.02 -0.11 0.28 0.00 -0.34 0.00 0.00 42.92 42.77 1ws8 s ASP 51 CO 0.22 -1.33 1.77 -0.61 0.68 0.00 0.00 175.17 175.91 1ws8 h GLN 52 N 0.09 0.52 -0.14 2.11 4.15 -1.96 -0.08 115.11 119.80 1ws8 h GLN 52 Ca -0.35 -0.03 0.00 0.00 0.77 0.00 0.00 58.65 59.04 1ws8 h GLN 52 Cb 1.28 -0.12 -0.01 0.00 0.21 0.00 0.00 27.48 28.85 1ws8 h GLN 52 CO 0.43 0.35 0.09 1.49 -1.93 0.00 0.00 178.83 179.25 1ws8 h GLU 53 N 0.54 0.18 -0.54 1.69 4.81 -2.00 -0.84 114.58 118.42 1ws8 h GLU 53 Ca 0.31 -0.01 -0.07 0.00 -0.13 0.00 0.00 59.36 59.46 1ws8 h GLU 53 Cb 0.32 -0.04 -0.02 0.00 0.63 0.00 0.00 28.75 29.63 1ws8 h GLU 53 CO -0.25 0.15 0.05 1.96 -0.73 0.00 0.00 179.01 180.18 1ws8 h GLN 54 N 0.17 0.88 0.05 1.92 4.20 -1.80 -2.56 115.11 117.97 1ws8 h GLN 54 Ca 0.05 -0.23 -0.00 0.00 0.06 0.00 0.00 58.65 58.53 1ws8 h GLN 54 Cb 0.01 -0.11 0.00 0.00 0.30 0.00 0.00 27.48 27.68 1ws8 h GLN 54 CO -0.01 0.85 -0.02 0.35 -0.67 0.00 0.00 178.83 179.33 1ws8 h PHE 55 N 0.83 -0.06 -0.49 2.96 3.57 -0.67 0.21 116.94 123.28 1ws8 h PHE 55 Ca 0.16 -0.00 -0.02 0.00 3.53 0.00 0.00 57.97 61.64 1ws8 h PHE 55 Cb 0.43 0.02 -0.02 0.00 2.79 0.00 0.00 35.95 39.17 1ws8 h PHE 55 CO 0.03 -0.04 0.21 0.87 -2.23 0.00 0.00 178.31 177.15 1ws8 h LYS 56 N -0.07 0.70 -0.14 1.11 1.57 -1.01 -2.62 116.57 116.10 1ws8 h LYS 56 Ca -0.01 -0.09 0.00 0.00 -1.87 0.00 0.00 60.65 58.68 1ws8 h LYS 56 Cb 0.05 -0.13 0.00 0.00 0.08 0.00 0.00 32.23 32.23 1ws8 h LYS 56 CO 0.01 0.56 0.00 -1.13 -0.57 0.00 0.00 179.45 178.32 1ws8 n SER 57 N -4.36 2.61 -3.67 0.86 3.41 -0.98 -4.95 113.62 106.53 1ws8 n SER 57 Ca 0.04 -1.85 -0.25 0.00 -0.26 0.00 0.00 58.87 56.55 1ws8 n SER 57 Cb 0.14 -0.08 0.06 0.00 -0.26 0.00 0.00 64.21 64.07 1ws8 n SER 57 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1ws8 s ASN 59 N -3.51 6.39 -0.12 0.00 3.84 0.42 -4.92 114.94 117.04 1ws8 s ASN 59 Ca 0.50 0.06 0.15 0.00 0.21 0.00 0.00 52.86 53.77 1ws8 s ASN 59 Cb -0.23 -2.31 0.44 0.00 -0.55 0.00 0.00 41.25 38.60 1ws8 s ASN 59 CO 0.76 -0.58 1.35 -1.54 -2.79 0.00 0.00 177.10 174.30 1ws8 n SER 60 N 5.98 3.49 0.18 -4.21 3.41 -1.26 -4.68 113.62 116.53 1ws8 n SER 60 Ca -0.02 -2.71 0.06 0.00 -0.26 0.00 0.00 58.87 55.94 1ws8 n SER 60 Cb 0.49 -0.44 0.24 0.00 -0.26 0.00 0.00 64.21 64.24 1ws8 n SER 60 CO 0.00 0.00 0.00 0.77 -0.16 0.00 0.00 175.04 175.65 1ws8 h SER 61 N 1.72 0.00 -1.97 4.04 4.64 -1.96 -3.39 113.55 116.63 1ws8 h SER 61 Ca 0.00 0.00 -0.55 0.00 -0.47 0.00 0.00 61.79 60.77 1ws8 h SER 61 Cb 1.20 0.00 -0.39 0.00 -0.31 0.00 0.00 62.40 62.90 1ws8 h SER 61 CO 0.14 0.34 -1.11 -1.54 -0.87 0.00 0.00 176.83 173.80 1ws8 n SER 62 N -3.31 0.16 -4.77 4.97 3.41 -1.26 -5.13 113.62 107.69 1ws8 n SER 62 Ca 0.01 -2.71 -0.35 0.00 -0.26 0.00 0.00 58.87 55.56 1ws8 n SER 62 Cb 0.58 -0.61 0.01 0.00 -0.26 0.00 0.00 64.21 63.93 1ws8 n SER 62 CO 0.00 0.00 0.00 -2.84 -0.16 0.00 0.00 175.04 172.04 1ws8 s PRO 63 N -1.20 3.22 0.21 4.33 0.02 -1.26 -4.96 135.00 135.36 1ws8 s PRO 63 Ca 0.35 1.71 0.13 0.00 0.02 0.00 0.00 61.00 63.21 1ws8 s PRO 63 Cb 0.18 -1.99 -0.03 0.00 0.02 0.00 0.00 34.50 32.68 1ws8 s PRO 63 CO -0.11 -0.98 1.32 0.00 -0.33 0.00 0.00 177.00 176.90 1ws8 h ALA 64 N 1.10 0.59 -2.47 -1.55 0.00 -1.20 -3.47 119.26 112.27 1ws8 h ALA 64 Ca -0.50 -0.63 -0.07 0.00 0.00 0.00 0.00 54.91 53.71 1ws8 h ALA 64 Cb 1.28 -0.05 -0.17 0.00 0.00 0.00 0.00 17.79 18.85 1ws8 h ALA 64 CO 0.56 0.83 0.00 0.00 0.00 0.00 0.00 179.25 180.64 1ws8 s ALA 65 N -2.89 -1.26 -0.00 0.00 0.00 -1.21 -4.98 121.76 111.42 1ws8 s ALA 65 Ca 0.02 0.57 0.01 0.00 0.00 0.00 0.00 51.96 52.57 1ws8 s ALA 65 Cb 0.08 0.33 -0.00 0.00 0.00 0.00 0.00 23.12 23.53 1ws8 s ALA 65 CO 0.77 -0.47 -0.04 -1.12 0.00 0.00 0.00 175.76 174.90 1ws8 s SER 66 N -1.89 0.49 -0.01 0.00 0.01 -1.26 -1.27 113.70 109.77 1ws8 s SER 66 Ca -0.06 -0.10 0.02 0.00 1.31 0.00 0.00 55.95 57.13 1ws8 s SER 66 Cb -0.01 -0.05 -0.00 0.00 0.21 0.00 0.00 66.02 66.17 1ws8 s SER 66 CO -0.01 0.04 -0.07 -0.31 0.41 0.00 0.00 173.24 173.30 1ws8 s TYR 67 N -0.16 0.70 0.00 2.43 1.51 0.10 -5.02 117.35 116.92 1ws8 s TYR 67 Ca 0.01 -0.14 0.05 0.00 -1.01 0.00 0.00 57.07 55.98 1ws8 s TYR 67 Cb -0.02 -0.47 0.08 0.00 -0.11 0.00 0.00 41.96 41.44 1ws8 s TYR 67 CO -0.00 -0.03 0.97 0.25 -1.11 0.00 0.00 175.55 175.63 1ws8 n THR 68 N 3.02 0.00 0.15 -0.71 -2.24 -1.26 -1.41 114.28 111.83 1ws8 n THR 68 Ca -0.15 -0.18 0.05 0.00 -2.27 0.00 0.00 64.05 61.50 1ws8 n THR 68 Cb 0.57 0.53 0.05 0.00 -2.10 0.00 0.00 70.33 69.37 1ws8 n THR 68 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 1ws8 h SER 69 N 0.18 0.00 0.00 3.42 4.64 -1.96 -3.46 113.55 116.38 1ws8 h SER 69 Ca -0.06 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.26 1ws8 h SER 69 Cb 1.44 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.53 1ws8 h SER 69 CO 0.01 0.37 0.00 0.61 -0.87 0.00 0.00 176.83 176.95 1ws8 n GLY 70 N 1.21 0.98 2.67 -0.77 0.00 -1.26 -4.80 105.19 103.22 1ws8 n GLY 70 Ca 0.01 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.95 1ws8 n GLY 70 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ws8 n ALA 71 N -0.93 1.80 -2.37 4.61 0.00 -1.15 -1.48 120.51 120.98 1ws8 n ALA 71 Ca 0.00 -1.94 -0.42 0.00 0.00 0.00 0.00 53.44 51.08 1ws8 n ALA 71 Cb 0.00 -0.99 -0.03 0.00 0.00 0.00 0.00 19.45 18.43 1ws8 n ALA 71 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1ws8 s ASP 72 N -1.84 7.02 -0.26 0.00 -0.00 -0.75 -4.80 116.67 116.05 1ws8 s ASP 72 Ca 0.24 2.04 -0.08 0.00 -0.00 0.00 0.00 52.55 54.75 1ws8 s ASP 72 Cb 0.41 -2.57 -0.03 0.00 -0.00 0.00 0.00 42.92 40.73 1ws8 s ASP 72 CO -0.05 -0.53 0.08 -0.55 -0.00 0.00 0.00 175.17 174.12 1ws8 s SER 73 N 1.21 5.20 -0.17 0.27 0.15 -1.26 -1.09 113.70 118.02 1ws8 s SER 73 Ca 0.60 -0.24 0.01 0.00 0.70 0.00 0.00 55.95 57.01 1ws8 s SER 73 Cb -0.30 -1.94 0.01 0.00 -1.71 0.00 0.00 66.02 62.09 1ws8 s SER 73 CO 0.28 -0.05 -0.19 -0.63 1.20 0.00 0.00 173.24 173.85 1ws8 s ILE 74 N 1.62 2.26 0.39 6.45 1.01 0.04 -4.93 121.20 128.02 1ws8 s ILE 74 Ca 0.06 -0.89 -0.23 0.00 0.00 0.00 0.00 60.65 59.58 1ws8 s ILE 74 Cb -0.15 -1.94 -0.10 0.00 0.01 0.00 0.00 42.46 40.28 1ws8 s ILE 74 CO 0.04 0.53 0.97 -2.16 0.00 0.00 0.00 174.94 174.32 1ws8 s PRO 75 N 1.06 4.32 -0.49 2.79 0.04 -1.26 -0.53 135.00 140.93 1ws8 s PRO 75 Ca -0.01 1.29 -0.01 0.00 0.04 0.00 0.00 61.00 62.31 1ws8 s PRO 75 Cb -0.14 -2.47 0.13 0.00 0.04 0.00 0.00 34.50 32.05 1ws8 s PRO 75 CO -0.06 0.04 0.27 -0.51 0.04 0.00 0.00 177.00 176.77 1ws8 s LEU 76 N -2.68 5.09 0.00 -3.56 1.43 -0.38 -4.94 118.68 113.64 1ws8 s LEU 76 Ca 0.57 -2.44 0.21 0.00 -1.03 0.00 0.00 54.13 51.45 1ws8 s LEU 76 Cb -0.16 -1.79 -0.16 0.00 0.03 0.00 0.00 46.19 44.11 1ws8 s LEU 76 CO 0.20 -0.43 0.95 2.29 0.23 0.00 0.00 176.35 179.60 1ws8 n LYS 77 N 4.01 0.24 -3.95 1.70 0.00 -1.26 -0.67 118.16 118.23 1ws8 n LYS 77 Ca 0.03 -0.19 -0.09 0.00 -0.00 0.00 0.00 58.31 58.05 1ws8 n LYS 77 Cb 0.39 -1.50 -0.10 0.00 -0.00 0.00 0.00 35.03 33.83 1ws8 n LYS 77 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.40 178.43 1ws8 s ARG 78 N -2.90 0.51 0.25 -1.58 0.52 -1.26 -4.76 118.95 109.74 1ws8 s ARG 78 Ca 0.10 -0.73 -0.30 0.00 -0.52 0.00 0.00 55.73 54.29 1ws8 s ARG 78 Cb 0.16 0.20 -0.09 0.00 0.52 0.00 0.00 34.95 35.74 1ws8 s ARG 78 CO 0.81 -0.12 1.31 -2.14 0.02 0.00 0.00 175.30 175.18 1ws8 s PRO 79 N -2.34 4.38 0.00 3.54 0.02 -1.26 -4.84 135.00 134.50 1ws8 s PRO 79 Ca -0.07 2.11 0.00 0.00 0.02 0.00 0.00 61.00 63.06 1ws8 s PRO 79 Cb -0.03 -3.14 0.00 0.00 0.02 0.00 0.00 34.50 31.35 1ws8 s PRO 79 CO -0.04 -0.21 0.00 0.41 -0.33 0.00 0.00 177.00 176.83 1ws8 n GLY 80 N 1.76 0.01 3.57 0.52 0.00 -0.92 -5.00 105.19 105.14 1ws8 n GLY 80 Ca 0.04 -1.69 -0.34 0.00 0.00 0.00 0.00 46.02 44.03 1ws8 n GLY 80 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1ws8 s THR 81 N -2.07 4.29 0.11 2.61 2.01 -1.26 -0.90 115.64 120.42 1ws8 s THR 81 Ca 0.00 -0.22 0.09 0.00 0.31 0.00 0.00 61.69 61.87 1ws8 s THR 81 Cb 0.00 -2.89 -0.04 0.00 0.01 0.00 0.00 72.50 69.58 1ws8 s THR 81 CO 0.00 0.50 -0.20 -0.36 -0.69 0.00 0.00 174.62 173.87 1ws8 s PHE 82 N 0.20 2.49 -0.05 4.92 0.40 0.05 -4.97 117.98 121.02 1ws8 s PHE 82 Ca 0.01 -0.29 0.04 0.00 -0.60 0.00 0.00 56.93 56.09 1ws8 s PHE 82 Cb -0.13 -1.34 0.00 0.00 0.51 0.00 0.00 43.02 42.06 1ws8 s PHE 82 CO 0.02 0.36 -0.16 0.71 0.70 0.00 0.00 175.22 176.85 1ws8 s TYR 83 N -1.11 1.66 0.04 0.36 1.51 -1.26 -0.48 117.35 118.07 1ws8 s TYR 83 Ca 0.17 -0.52 0.04 0.00 -1.01 0.00 0.00 57.07 55.75 1ws8 s TYR 83 Cb -0.10 -1.14 -0.02 0.00 -0.11 0.00 0.00 41.96 40.59 1ws8 s TYR 83 CO 0.09 -0.20 -0.12 -0.06 -1.11 0.00 0.00 175.55 174.15 1ws8 s PHE 84 N 0.20 1.06 0.13 2.71 0.40 -0.44 -1.61 117.98 120.43 1ws8 s PHE 84 Ca -0.07 -0.38 -0.16 0.00 -0.60 0.00 0.00 56.93 55.71 1ws8 s PHE 84 Cb -0.13 -0.62 0.04 0.00 0.51 0.00 0.00 43.02 42.82 1ws8 s PHE 84 CO 0.03 0.01 0.42 -0.48 0.70 0.00 0.00 175.22 175.90 1ws8 s LEU 85 N -1.27 0.33 -0.11 -0.37 0.05 -0.37 -0.46 118.68 116.49 1ws8 s LEU 85 Ca -0.01 -0.32 -0.20 0.00 0.05 0.00 0.00 54.13 53.65 1ws8 s LEU 85 Cb -0.08 1.89 -0.04 0.00 -2.05 0.00 0.00 46.19 45.91 1ws8 s LEU 85 CO 0.01 -0.87 0.54 0.00 -0.55 0.00 0.00 176.35 175.48 1ws8 n GLY 87 N 3.24 -0.77 3.73 0.00 0.00 -1.26 -3.71 105.19 106.42 1ws8 n GLY 87 Ca -0.05 -0.34 -0.42 0.00 0.00 0.00 0.00 46.02 45.21 1ws8 n GLY 87 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1ws8 s ILE 88 N -2.48 2.52 -0.35 -0.61 -1.09 -1.26 -4.82 121.20 113.11 1ws8 s ILE 88 Ca 0.27 0.41 -0.45 0.00 -2.23 0.00 0.00 60.65 58.65 1ws8 s ILE 88 Cb 0.20 -3.26 -0.20 0.00 -1.58 0.00 0.00 42.46 37.61 1ws8 s ILE 88 CO 0.49 0.05 1.44 -2.65 -1.23 0.00 0.00 174.94 173.05 1ws8 n PRO 89 N 3.01 0.01 0.00 2.79 -0.02 -1.26 -1.43 135.00 138.10 1ws8 n PRO 89 Ca 0.10 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.59 1ws8 n PRO 89 Cb 0.39 -1.51 0.00 0.00 -0.02 0.00 0.00 33.50 32.36 1ws8 n PRO 89 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1ws8 n GLY 90 N 3.25 2.76 0.26 -1.23 0.00 -1.26 -4.90 105.19 104.06 1ws8 n GLY 90 Ca 0.28 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.17 1ws8 n GLY 90 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 173.32 173.77 1ws8 h HIS 91 N 0.00 1.05 -0.77 1.61 3.86 -1.52 -2.51 115.15 116.88 1ws8 h HIS 91 Ca 0.00 -0.32 -0.05 0.00 -1.16 0.00 0.00 60.37 58.84 1ws8 h HIS 91 Cb 0.00 -0.22 -0.03 0.00 1.06 0.00 0.00 27.41 28.22 1ws8 h HIS 91 CO 0.00 1.13 0.27 0.00 0.86 0.00 0.00 177.93 180.20 1ws8 h GLN 93 N 1.13 0.00 -0.00 0.00 7.50 -1.89 -0.00 115.11 121.85 1ws8 h GLN 93 Ca 0.25 0.00 0.00 0.00 0.50 0.00 0.00 58.65 59.40 1ws8 h GLN 93 Cb 0.27 0.00 0.00 0.00 0.05 0.00 0.00 27.48 27.80 1ws8 h GLN 93 CO -0.01 0.14 -0.01 1.28 -1.50 0.00 0.00 178.83 178.72 1ws8 n LEU 94 N -3.57 0.07 0.00 1.46 4.77 -0.72 -4.88 117.00 114.12 1ws8 n LEU 94 Ca -0.01 0.19 0.00 0.00 -0.03 0.00 0.00 56.01 56.16 1ws8 n LEU 94 Cb 0.27 -0.22 0.00 0.00 -2.33 0.00 0.00 43.42 41.15 1ws8 n LEU 94 CO 0.30 0.01 0.00 0.61 -1.33 0.00 0.00 177.39 176.99 1ws8 n GLY 95 N 1.23 1.05 3.38 -0.72 0.00 -0.02 -4.85 105.19 105.26 1ws8 n GLY 95 Ca 0.16 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.75 1ws8 n GLY 95 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1ws8 n GLN 96 N -1.55 3.30 -3.49 1.61 7.27 -0.77 -4.67 117.38 119.08 1ws8 n GLN 96 Ca 0.00 -3.51 -0.15 0.00 0.07 0.00 0.00 57.00 53.41 1ws8 n GLN 96 Cb 0.00 -3.21 -0.04 0.00 2.41 0.00 0.00 30.24 29.39 1ws8 n GLN 96 CO 0.00 0.00 0.00 -1.59 0.07 0.00 0.00 177.06 175.54 1ws8 s LYS 97 N 2.52 1.10 -0.15 3.69 -2.85 -1.26 -2.09 119.74 120.69 1ws8 s LYS 97 Ca 0.47 -0.02 -0.14 0.00 -1.00 0.00 0.00 55.97 55.28 1ws8 s LYS 97 Cb 0.02 0.51 0.04 0.00 -2.06 0.00 0.00 37.83 36.34 1ws8 s LYS 97 CO 0.02 -0.40 0.41 0.54 0.10 0.00 0.00 175.35 176.02 1ws8 s VAL 98 N -2.14 0.00 -0.20 1.79 0.11 0.39 -4.67 120.40 115.68 1ws8 s VAL 98 Ca -0.06 -0.01 -0.09 0.00 -2.93 0.00 0.00 61.98 58.90 1ws8 s VAL 98 Cb -0.00 -0.57 -0.04 0.00 -1.53 0.00 0.00 36.38 34.23 1ws8 s VAL 98 CO 0.01 -0.00 0.10 -0.70 -3.33 0.00 0.00 175.10 171.17 1ws8 s GLU 99 N 0.19 4.01 -0.23 1.54 2.12 -1.26 -1.33 118.70 123.75 1ws8 s GLU 99 Ca -0.00 -0.31 -0.01 0.00 0.36 0.00 0.00 54.97 55.01 1ws8 s GLU 99 Cb -0.03 -3.33 0.02 0.00 0.26 0.00 0.00 34.13 31.05 1ws8 s GLU 99 CO 0.01 0.20 -0.11 0.42 -0.54 0.00 0.00 175.26 175.24 1ws8 s ILE 100 N 0.61 2.62 -0.37 -3.70 -1.09 0.36 -4.88 121.20 114.77 1ws8 s ILE 100 Ca 0.05 -0.99 -0.15 0.00 -2.23 0.00 0.00 60.65 57.33 1ws8 s ILE 100 Cb -0.13 -2.27 -0.00 0.00 -1.58 0.00 0.00 42.46 38.48 1ws8 s ILE 100 CO 0.01 0.31 0.34 -0.54 -1.23 0.00 0.00 174.94 173.83 1ws8 s LYS 101 N 1.31 3.37 -0.37 2.79 1.02 -1.26 -0.77 119.74 125.82 1ws8 s LYS 101 Ca 0.01 -0.63 -0.15 0.00 0.02 0.00 0.00 55.97 55.23 1ws8 s LYS 101 Cb -0.16 -3.86 -0.00 0.00 -0.52 0.00 0.00 37.83 33.29 1ws8 s LYS 101 CO -0.07 -0.61 0.32 0.08 -0.92 0.00 0.00 175.35 174.15 1ws8 s VAL 102 N 1.92 5.22 0.00 3.17 1.01 -0.08 -4.24 120.40 127.40 1ws8 s VAL 102 Ca 0.09 -0.27 0.00 0.00 0.00 0.00 0.00 61.98 61.81 1ws8 s VAL 102 Cb -0.17 -3.84 0.00 0.00 0.00 0.00 0.00 36.38 32.37 1ws8 s VAL 102 CO 0.12 -0.16 0.00 0.47 0.00 0.00 0.00 175.10 175.52