#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wr5 s ALA 1 N 0.00 2.59 0.62 0.00 0.00 -1.26 -4.96 121.76 118.74 1wr5 s ALA 1 Ca 0.00 0.85 -0.19 0.00 0.00 0.00 0.00 51.96 52.62 1wr5 s ALA 1 Cb 0.00 -3.39 -0.02 0.00 0.00 0.00 0.00 23.12 19.71 1wr5 s ALA 1 CO 0.00 -1.02 1.28 -2.14 0.00 0.00 0.00 175.76 173.88 1wr5 s PRO 2 N -3.44 2.76 0.10 0.00 0.02 -1.26 -5.02 135.00 128.15 1wr5 s PRO 2 Ca 0.74 2.03 0.08 0.00 0.02 0.00 0.00 61.00 63.86 1wr5 s PRO 2 Cb -0.26 -1.93 -0.04 0.00 0.02 0.00 0.00 34.50 32.29 1wr5 s PRO 2 CO 0.32 -1.43 -0.14 0.15 -0.33 0.00 0.00 177.00 175.57 1wr5 s LYS 3 N -3.29 1.99 0.21 5.54 1.02 -1.26 -5.10 119.74 118.85 1wr5 s LYS 3 Ca 0.80 -1.07 -0.31 0.00 0.02 0.00 0.00 55.97 55.41 1wr5 s LYS 3 Cb -0.36 -2.22 -0.10 0.00 -0.52 0.00 0.00 37.83 34.63 1wr5 s LYS 3 CO 0.39 0.50 1.48 0.00 -0.92 0.00 0.00 175.35 176.80 1wr5 s ALA 4 N -1.15 3.68 1.02 5.17 0.00 -1.26 -5.00 121.76 124.22 1wr5 s ALA 4 Ca 0.19 1.33 -0.14 0.00 0.00 0.00 0.00 51.96 53.33 1wr5 s ALA 4 Cb -0.11 -3.58 0.20 0.00 0.00 0.00 0.00 23.12 19.63 1wr5 s ALA 4 CO 0.11 -0.75 1.14 -1.25 0.00 0.00 0.00 175.76 175.01 1wr5 s PRO 5 N 0.25 0.26 0.88 0.00 0.04 -1.26 -5.03 135.00 130.14 1wr5 s PRO 5 Ca 0.63 0.19 -0.11 0.00 0.04 0.00 0.00 61.00 61.75 1wr5 s PRO 5 Cb -0.42 -1.75 0.12 0.00 0.04 0.00 0.00 34.50 32.49 1wr5 s PRO 5 CO 0.38 -2.78 1.09 0.00 0.04 0.00 0.00 177.00 175.74 1wr5 s ALA 6 N -3.18 1.62 1.03 8.56 0.00 -1.26 -4.64 121.76 123.89 1wr5 s ALA 6 Ca 0.67 -0.00 -0.12 0.00 0.00 0.00 0.00 51.96 52.51 1wr5 s ALA 6 Cb -0.14 -3.21 0.21 0.00 0.00 0.00 0.00 23.12 19.98 1wr5 s ALA 6 CO 0.55 -2.30 1.07 -0.51 0.00 0.00 0.00 175.76 174.58 1wr5 s ASP 7 N -3.39 2.12 0.00 0.00 1.11 -1.26 -4.29 116.67 110.96 1wr5 s ASP 7 Ca 0.63 1.63 0.00 0.00 0.18 0.00 0.00 52.55 54.99 1wr5 s ASP 7 Cb -0.18 -2.29 0.00 0.00 1.07 0.00 0.00 42.92 41.52 1wr5 s ASP 7 CO 0.57 -3.51 0.00 0.61 1.18 0.00 0.00 175.17 174.02 1wr5 n GLY 8 N 0.04 0.61 3.67 0.21 0.00 -1.21 -5.01 105.19 103.50 1wr5 n GLY 8 Ca 0.06 -0.66 -0.43 0.00 0.00 0.00 0.00 46.02 45.00 1wr5 n GLY 8 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1wr5 s LEU 9 N 0.00 4.23 -0.22 0.99 0.20 -1.03 -4.85 118.68 118.00 1wr5 s LEU 9 Ca 0.00 1.85 -0.19 0.00 0.69 0.00 0.00 54.13 56.48 1wr5 s LEU 9 Cb 0.00 -3.54 -0.03 0.00 -0.43 0.00 0.00 46.19 42.19 1wr5 s LEU 9 CO 0.00 -0.77 0.57 -0.75 -0.29 0.00 0.00 176.35 175.11 1wr5 s LYS 10 N 3.35 4.16 -0.45 1.98 2.20 -1.26 -0.72 119.74 128.99 1wr5 s LYS 10 Ca 0.59 0.48 -0.23 0.00 -0.36 0.00 0.00 55.97 56.44 1wr5 s LYS 10 Cb -0.25 -3.60 0.03 0.00 -1.51 0.00 0.00 37.83 32.49 1wr5 s LYS 10 CO 0.19 -0.26 0.80 -1.64 -0.36 0.00 0.00 175.35 174.08 1wr5 s MET 11 N 2.01 3.42 -0.29 4.03 -1.94 0.99 -4.91 119.30 122.61 1wr5 s MET 11 Ca 0.25 -0.07 0.20 0.00 -1.71 0.00 0.00 55.69 54.36 1wr5 s MET 11 Cb -0.16 -3.94 0.49 0.00 2.01 0.00 0.00 34.83 33.23 1wr5 s MET 11 CO 0.09 -1.13 1.06 -0.40 -0.01 0.00 0.00 175.02 174.63 1wr5 n ASP 12 N 6.77 1.73 0.25 3.03 5.75 -1.26 -1.12 116.55 131.69 1wr5 n ASP 12 Ca 0.03 -2.37 0.14 0.00 -0.01 0.00 0.00 54.79 52.57 1wr5 n ASP 12 Cb 0.48 -0.49 0.53 0.00 -1.03 0.00 0.00 41.12 40.61 1wr5 n ASP 12 CO 0.00 0.00 0.00 0.11 -0.11 0.00 0.00 177.20 177.20 1wr5 h LYS 13 N 2.73 0.00 0.00 0.11 1.79 -1.95 -3.47 116.57 115.78 1wr5 h LYS 13 Ca -0.10 0.00 -0.65 0.00 -2.18 0.00 0.00 60.65 57.72 1wr5 h LYS 13 Cb 1.24 0.00 -0.12 0.00 -1.58 0.00 0.00 32.23 31.77 1wr5 h LYS 13 CO 0.33 0.10 -0.47 0.25 -1.08 0.00 0.00 179.45 178.58 1wr5 n THR 14 N -3.21 0.00 0.57 -0.16 -2.24 -1.26 -5.05 114.28 102.93 1wr5 n THR 14 Ca 0.01 -2.38 0.13 0.00 -2.27 0.00 0.00 64.05 59.54 1wr5 n THR 14 Cb 0.39 0.50 0.36 0.00 -2.10 0.00 0.00 70.33 69.47 1wr5 n THR 14 CO 0.00 0.00 0.00 0.11 -0.57 0.00 0.00 175.07 174.61 1wr5 h LYS 15 N 0.00 0.00 -2.56 -0.78 6.56 -1.98 -3.32 116.57 114.49 1wr5 h LYS 15 Ca -0.41 0.00 -0.78 0.00 -1.06 0.00 0.00 60.65 58.40 1wr5 h LYS 15 Cb 1.26 0.00 -0.29 0.00 -0.57 0.00 0.00 32.23 32.63 1wr5 h LYS 15 CO 0.68 0.00 0.70 1.04 -2.06 0.00 0.00 179.45 179.81 1wr5 n GLN 16 N -2.36 4.66 -1.69 3.15 1.13 -1.26 -5.09 117.38 115.92 1wr5 n GLN 16 Ca 0.05 -4.63 -0.33 0.00 -1.94 0.00 0.00 57.00 50.15 1wr5 n GLN 16 Cb 0.44 -2.46 0.06 0.00 0.11 0.00 0.00 30.24 28.39 1wr5 n GLN 16 CO 0.00 0.00 0.00 -1.25 -1.44 0.00 0.00 177.06 174.37 1wr5 s PRO 17 N -3.44 2.64 -0.02 -1.09 0.04 -1.25 -5.00 135.00 126.88 1wr5 s PRO 17 Ca 0.36 1.50 0.03 0.00 0.04 0.00 0.00 61.00 62.93 1wr5 s PRO 17 Cb 0.13 -1.92 -0.00 0.00 0.04 0.00 0.00 34.50 32.75 1wr5 s PRO 17 CO -0.01 -1.40 -0.09 0.08 0.04 0.00 0.00 177.00 175.63 1wr5 s VAL 18 N -2.21 0.73 -0.14 -0.36 1.01 -0.28 -4.84 120.40 114.31 1wr5 s VAL 18 Ca 0.69 -0.36 -0.18 0.00 0.00 0.00 0.00 61.98 62.14 1wr5 s VAL 18 Cb -0.23 -0.64 -0.04 0.00 0.00 0.00 0.00 36.38 35.47 1wr5 s VAL 18 CO 0.42 0.22 0.48 -0.69 0.00 0.00 0.00 175.10 175.52 1wr5 s VAL 19 N 0.04 5.18 -0.18 2.92 1.01 -1.26 -0.01 120.40 128.10 1wr5 s VAL 19 Ca -0.00 0.93 -0.04 0.00 0.00 0.00 0.00 61.98 62.87 1wr5 s VAL 19 Cb -0.06 -3.81 -0.02 0.00 0.00 0.00 0.00 36.38 32.48 1wr5 s VAL 19 CO 0.00 0.30 -0.04 0.12 0.00 0.00 0.00 175.10 175.48 1wr5 s PHE 20 N 0.81 2.98 -0.24 5.22 5.36 0.10 -4.95 117.98 127.26 1wr5 s PHE 20 Ca 0.25 -0.53 -0.02 0.00 -0.96 0.00 0.00 56.93 55.67 1wr5 s PHE 20 Cb -0.15 -2.01 0.02 0.00 -0.34 0.00 0.00 43.02 40.54 1wr5 s PHE 20 CO 0.10 -0.23 -0.07 -0.80 -1.46 0.00 0.00 175.22 172.76 1wr5 s ASN 21 N 0.78 4.25 0.44 6.13 0.01 -1.26 -2.46 114.94 122.83 1wr5 s ASN 21 Ca -0.02 -0.82 0.16 0.00 -0.71 0.00 0.00 52.86 51.48 1wr5 s ASN 21 Cb -0.15 -1.66 1.02 0.00 0.41 0.00 0.00 41.25 40.87 1wr5 s ASN 21 CO 0.02 -0.11 1.97 0.45 -1.51 0.00 0.00 177.10 177.92 1wr5 h HIS 22 N 8.02 0.00 0.00 2.20 3.86 -1.83 -3.04 115.15 124.35 1wr5 h HIS 22 Ca -0.34 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 58.86 1wr5 h HIS 22 Cb 1.11 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 29.58 1wr5 h HIS 22 CO 0.57 0.21 -0.03 0.66 0.86 0.00 0.00 177.93 180.21 1wr5 h SER 23 N 0.00 0.00 -0.42 2.45 4.64 -1.94 -0.69 113.55 117.59 1wr5 h SER 23 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1wr5 h SER 23 Cb 0.40 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.49 1wr5 h SER 23 CO 0.03 0.03 0.00 0.35 -0.87 0.00 0.00 176.83 176.36 1wr5 n THR 24 N -3.22 0.54 -1.28 2.95 -2.24 -1.15 -4.26 114.28 105.62 1wr5 n THR 24 Ca -0.02 -0.74 0.08 0.00 -2.27 0.00 0.00 64.05 61.11 1wr5 n THR 24 Cb 0.18 0.84 0.14 0.00 -2.10 0.00 0.00 70.33 69.39 1wr5 n THR 24 CO 0.00 0.00 0.00 1.41 -0.57 0.00 0.00 175.07 175.91 1wr5 n HIS 25 N 1.39 0.00 0.40 4.78 8.25 -0.27 -4.73 115.22 125.05 1wr5 n HIS 25 Ca 0.20 -0.99 0.10 0.00 -0.26 0.00 0.00 57.72 56.76 1wr5 n HIS 25 Cb 0.58 -0.16 0.42 0.00 1.12 0.00 0.00 29.99 31.95 1wr5 n HIS 25 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 1wr5 n LYS 26 N -1.21 0.12 0.00 -0.41 5.02 -1.22 -1.80 118.16 118.66 1wr5 n LYS 26 Ca 0.15 0.39 0.15 0.00 -2.02 0.00 0.00 58.31 56.98 1wr5 n LYS 26 Cb 0.67 -1.75 0.81 0.00 -0.02 0.00 0.00 35.03 34.74 1wr5 n LYS 26 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1wr5 n ALA 27 N -1.68 2.54 -3.01 7.82 0.00 -1.26 -4.77 120.51 120.15 1wr5 n ALA 27 Ca 0.02 -0.16 -0.34 0.00 0.00 0.00 0.00 53.44 52.97 1wr5 n ALA 27 Cb 0.19 -1.50 -0.13 0.00 0.00 0.00 0.00 19.45 18.01 1wr5 n ALA 27 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 1wr5 s VAL 28 N -2.41 3.68 0.52 0.00 1.01 -0.74 -5.10 120.40 117.36 1wr5 s VAL 28 Ca 0.34 -0.43 -0.21 0.00 0.00 0.00 0.00 61.98 61.68 1wr5 s VAL 28 Cb 0.21 -2.61 -0.06 0.00 0.00 0.00 0.00 36.38 33.92 1wr5 s VAL 28 CO 0.44 0.49 1.20 -0.54 0.00 0.00 0.00 175.10 176.69 1wr5 s LYS 29 N 0.44 3.37 0.25 2.72 1.02 -1.26 -4.89 119.74 121.39 1wr5 s LYS 29 Ca -0.05 1.84 -0.03 0.00 0.02 0.00 0.00 55.97 57.74 1wr5 s LYS 29 Cb -0.15 -2.18 0.50 0.00 -0.52 0.00 0.00 37.83 35.49 1wr5 s LYS 29 CO 0.03 -0.88 1.69 0.00 -0.92 0.00 0.00 175.35 175.27 1wr5 n GLY 31 N -1.35 -0.84 0.00 0.00 0.00 -1.26 -1.00 105.19 100.74 1wr5 n GLY 31 Ca 0.15 -0.11 0.13 0.00 0.00 0.00 0.00 46.02 46.19 1wr5 n GLY 31 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1wr5 n ASP 32 N -1.17 0.20 0.01 1.61 8.00 -0.63 -3.56 116.55 121.01 1wr5 n ASP 32 Ca 0.12 0.18 -0.02 0.00 0.71 0.00 0.00 54.79 55.79 1wr5 n ASP 32 Cb 0.13 -0.21 -0.01 0.00 -0.02 0.00 0.00 41.12 41.01 1wr5 n ASP 32 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1wr5 n HIS 34 N -3.41 3.39 -1.96 0.00 8.25 -0.17 -4.96 115.22 116.37 1wr5 n HIS 34 Ca -0.04 -2.97 -0.30 0.00 -0.26 0.00 0.00 57.72 54.15 1wr5 n HIS 34 Cb 0.28 -2.50 0.02 0.00 1.12 0.00 0.00 29.99 28.91 1wr5 n HIS 34 CO 0.00 0.00 0.00 -3.38 0.64 0.00 0.00 176.34 173.60 1wr5 s HIS 35 N 2.86 3.49 0.37 4.41 -0.00 -1.23 -3.37 115.29 121.82 1wr5 s HIS 35 Ca 0.48 1.13 -0.28 0.00 -0.00 0.00 0.00 55.06 56.39 1wr5 s HIS 35 Cb 0.14 -2.82 -0.11 0.00 -0.00 0.00 0.00 32.58 29.79 1wr5 s HIS 35 CO -0.08 -0.85 1.50 -2.14 -0.00 0.00 0.00 174.74 173.17 1wr5 s PRO 36 N -5.20 4.11 -0.09 -0.38 0.02 -1.26 -1.62 135.00 130.57 1wr5 s PRO 36 Ca 0.56 2.58 -0.01 0.00 0.02 0.00 0.00 61.00 64.15 1wr5 s PRO 36 Cb -0.11 -2.97 0.03 0.00 0.02 0.00 0.00 34.50 31.47 1wr5 s PRO 36 CO 0.52 -0.55 -0.03 0.08 -0.33 0.00 0.00 177.00 176.69 1wr5 s VAL 37 N -1.01 0.64 -1.48 3.83 1.01 -0.21 -4.73 120.40 118.45 1wr5 s VAL 37 Ca 0.54 -0.04 -0.11 0.00 0.00 0.00 0.00 61.98 62.36 1wr5 s VAL 37 Cb -0.47 -0.74 0.07 0.00 0.00 0.00 0.00 36.38 35.24 1wr5 s VAL 37 CO 0.62 0.30 0.86 0.59 0.00 0.00 0.00 175.10 177.47 1wr5 n ASN 38 N 5.06 -4.97 0.00 3.32 3.02 -1.26 -1.88 115.26 118.56 1wr5 n ASN 38 Ca -0.09 -0.62 0.00 0.00 -0.03 0.00 0.00 54.58 53.84 1wr5 n ASN 38 Cb 0.50 -3.98 0.00 0.00 -0.61 0.00 0.00 39.78 35.69 1wr5 n ASN 38 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1wr5 n GLY 39 N -1.60 1.08 3.27 7.41 0.00 -1.26 -5.01 105.19 109.08 1wr5 n GLY 39 Ca 0.01 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.70 1wr5 n GLY 39 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1wr5 s LYS 40 N -0.09 3.20 0.27 1.61 1.02 -0.79 -4.91 119.74 120.07 1wr5 s LYS 40 Ca 0.00 -0.77 -0.30 0.00 0.02 0.00 0.00 55.97 54.92 1wr5 s LYS 40 Cb 0.00 -2.54 -0.12 0.00 -0.52 0.00 0.00 37.83 34.65 1wr5 s LYS 40 CO 0.00 0.10 1.51 1.63 -0.92 0.00 0.00 175.35 177.67 1wr5 n LYS 41 N 3.82 2.43 -4.10 1.68 5.02 -1.26 -1.04 118.16 124.70 1wr5 n LYS 41 Ca -0.19 0.86 -0.34 0.00 -2.02 0.00 0.00 58.31 56.62 1wr5 n LYS 41 Cb 0.52 -2.59 -0.15 0.00 -0.02 0.00 0.00 35.03 32.79 1wr5 n LYS 41 CO 0.00 0.00 0.00 0.34 -0.52 0.00 0.00 177.40 177.22 1wr5 s ASP 42 N 0.38 3.86 -0.09 4.39 -1.08 -0.64 -4.88 116.67 118.60 1wr5 s ASP 42 Ca 0.65 -0.47 0.17 0.00 -0.52 0.00 0.00 52.55 52.38 1wr5 s ASP 42 Cb -0.56 -1.63 0.62 0.00 -1.46 0.00 0.00 42.92 39.89 1wr5 s ASP 42 CO 0.50 0.01 1.53 -1.22 0.52 0.00 0.00 175.17 176.51 1wr5 n TYR 43 N 4.57 1.20 -1.36 -5.34 4.01 -1.26 -3.98 117.16 114.99 1wr5 n TYR 43 Ca -0.19 -0.62 -0.30 0.00 -0.16 0.00 0.00 57.90 56.63 1wr5 n TYR 43 Cb 0.51 -0.20 0.11 0.00 -0.31 0.00 0.00 39.34 39.45 1wr5 n TYR 43 CO 0.00 0.00 0.00 -0.65 -0.46 0.00 0.00 176.86 175.75 1wr5 s GLN 44 N -1.77 1.81 0.36 -0.72 -0.21 -1.26 -4.96 119.66 112.91 1wr5 s GLN 44 Ca 0.45 0.81 -0.27 0.00 0.02 0.00 0.00 55.36 56.37 1wr5 s GLN 44 Cb 0.29 -1.87 -0.12 0.00 1.00 0.00 0.00 33.01 32.31 1wr5 s GLN 44 CO 0.22 -1.86 1.28 1.63 -2.12 0.00 0.00 175.29 174.44 1wr5 n LYS 45 N -3.62 2.08 0.08 2.91 5.02 -1.26 -4.87 118.16 118.51 1wr5 n LYS 45 Ca 0.07 0.73 0.08 0.00 -2.02 0.00 0.00 58.31 57.18 1wr5 n LYS 45 Cb 0.55 -2.34 0.54 0.00 -0.02 0.00 0.00 35.03 33.76 1wr5 n LYS 45 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1wr5 n ALA 47 N -2.52 2.44 -1.48 0.00 0.00 -1.26 -1.26 120.51 116.44 1wr5 n ALA 47 Ca 0.03 -1.33 -0.45 0.00 0.00 0.00 0.00 53.44 51.68 1wr5 n ALA 47 Cb 0.17 -0.88 -0.01 0.00 0.00 0.00 0.00 19.45 18.72 1wr5 n ALA 47 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.50 179.91 1wr5 n THR 48 N 1.45 1.89 -1.68 0.00 -1.04 -0.72 -4.29 114.28 109.90 1wr5 n THR 48 Ca 0.23 -0.50 -0.44 0.00 -2.04 0.00 0.00 64.05 61.30 1wr5 n THR 48 Cb 0.64 -0.50 -0.02 0.00 -1.82 0.00 0.00 70.33 68.63 1wr5 n THR 48 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1wr5 n ALA 49 N -0.15 1.16 -0.26 2.41 0.00 -1.26 -0.57 120.51 121.85 1wr5 n ALA 49 Ca 0.13 0.40 0.00 0.00 0.00 0.00 0.00 53.44 53.97 1wr5 n ALA 49 Cb 0.31 -2.27 0.00 0.00 0.00 0.00 0.00 19.45 17.49 1wr5 n ALA 49 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1wr5 n GLY 50 N 1.91 1.82 0.00 0.00 0.00 -1.26 -4.97 105.19 102.68 1wr5 n GLY 50 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.12 1wr5 n GLY 50 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wr5 n HIS 52 N 0.00 2.77 0.40 0.00 8.25 -0.39 -4.51 115.22 121.74 1wr5 n HIS 52 Ca 0.00 -2.81 0.10 0.00 -0.26 0.00 0.00 57.72 54.75 1wr5 n HIS 52 Cb 0.00 -1.92 0.15 0.00 1.12 0.00 0.00 29.99 29.34 1wr5 n HIS 52 CO 0.00 0.00 0.00 -0.40 0.64 0.00 0.00 176.34 176.58 1wr5 n ASP 53 N 2.95 2.98 -4.60 0.41 5.75 -1.01 -4.10 116.55 118.93 1wr5 n ASP 53 Ca 0.51 -1.88 -0.42 0.00 -0.01 0.00 0.00 54.79 52.99 1wr5 n ASP 53 Cb 0.31 -0.15 -0.04 0.00 -1.03 0.00 0.00 41.12 40.21 1wr5 n ASP 53 CO 0.00 0.00 0.00 0.21 -0.11 0.00 0.00 177.20 177.30 1wr5 s ASN 54 N -1.39 6.65 -0.01 -1.12 3.84 -0.45 -4.90 114.94 117.55 1wr5 s ASN 54 Ca 0.29 0.56 0.10 0.00 0.21 0.00 0.00 52.86 54.02 1wr5 s ASN 54 Cb 0.18 -2.43 0.31 0.00 -0.55 0.00 0.00 41.25 38.76 1wr5 s ASN 54 CO 0.25 -0.74 1.23 0.23 -2.79 0.00 0.00 177.10 175.29 1wr5 n MET 55 N 6.47 1.88 -2.57 0.43 2.81 -1.26 -1.62 117.12 123.26 1wr5 n MET 55 Ca 0.05 -1.24 -0.42 0.00 -1.81 0.00 0.00 57.70 54.27 1wr5 n MET 55 Cb 0.48 -1.32 -0.02 0.00 -0.71 0.00 0.00 33.22 31.65 1wr5 n MET 55 CO 0.00 0.00 0.00 0.34 1.51 0.00 0.00 175.97 177.82 1wr5 s ASP 56 N -0.94 6.45 0.00 7.83 2.15 -1.26 -4.89 116.67 126.01 1wr5 s ASP 56 Ca 0.23 0.17 0.16 0.00 0.43 0.00 0.00 52.55 53.54 1wr5 s ASP 56 Cb 0.12 -2.55 0.74 0.00 -0.30 0.00 0.00 42.92 40.93 1wr5 s ASP 56 CO 0.15 -1.47 1.51 2.29 -0.17 0.00 0.00 175.17 177.48 1wr5 n LYS 57 N 8.38 0.07 0.05 4.34 2.85 -1.26 -1.32 118.16 131.28 1wr5 n LYS 57 Ca 0.09 0.19 0.12 0.00 -1.05 0.00 0.00 58.31 57.67 1wr5 n LYS 57 Cb 0.49 -1.50 0.21 0.00 -0.65 0.00 0.00 35.03 33.58 1wr5 n LYS 57 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 177.40 178.98 1wr5 n LYS 58 N -1.43 0.25 -2.25 -1.58 4.76 -1.26 -4.65 118.16 112.00 1wr5 n LYS 58 Ca 0.05 0.08 -0.41 0.00 -2.87 0.00 0.00 58.31 55.16 1wr5 n LYS 58 Cb 0.17 -1.67 -0.03 0.00 -1.84 0.00 0.00 35.03 31.67 1wr5 n LYS 58 CO 0.00 0.00 0.00 0.34 -1.37 0.00 0.00 177.40 176.37 1wr5 s ASP 59 N -4.07 6.93 0.00 4.39 2.15 -0.44 -4.91 116.67 120.73 1wr5 s ASP 59 Ca 0.07 2.39 0.10 0.00 0.43 0.00 0.00 52.55 55.54 1wr5 s ASP 59 Cb 0.14 -2.61 0.18 0.00 -0.30 0.00 0.00 42.92 40.32 1wr5 s ASP 59 CO 0.71 -0.49 1.02 0.29 -0.17 0.00 0.00 175.17 176.53 1wr5 n LYS 60 N 2.45 1.63 -1.53 4.34 4.76 -1.26 -4.28 118.16 124.26 1wr5 n LYS 60 Ca 0.05 -1.55 -0.29 0.00 -2.87 0.00 0.00 58.31 53.66 1wr5 n LYS 60 Cb 0.43 -1.22 0.13 0.00 -1.84 0.00 0.00 35.03 32.53 1wr5 n LYS 60 CO 0.00 0.00 0.00 -1.54 -1.37 0.00 0.00 177.40 174.49 1wr5 s SER 61 N -0.92 3.64 0.47 4.39 1.04 -1.26 -4.90 113.70 116.16 1wr5 s SER 61 Ca 0.16 1.02 0.13 0.00 0.48 0.00 0.00 55.95 57.74 1wr5 s SER 61 Cb 0.10 -1.62 1.09 0.00 0.10 0.00 0.00 66.02 65.69 1wr5 s SER 61 CO 0.13 -2.48 2.09 0.00 0.98 0.00 0.00 173.24 173.97 1wr5 h ALA 62 N -1.44 1.85 0.00 5.32 0.00 -1.98 -1.10 119.26 121.90 1wr5 h ALA 62 Ca -0.50 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.37 1wr5 h ALA 62 Cb 1.32 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 19.06 1wr5 h ALA 62 CO 0.62 0.13 0.00 1.63 0.00 0.00 0.00 179.25 181.62 1wr5 n LYS 63 N -4.48 0.04 -2.27 0.00 5.02 -1.26 -4.71 118.16 110.49 1wr5 n LYS 63 Ca -0.01 0.30 -0.43 0.00 -2.02 0.00 0.00 58.31 56.15 1wr5 n LYS 63 Cb 0.11 -1.57 -0.02 0.00 -0.02 0.00 0.00 35.03 33.53 1wr5 n LYS 63 CO 0.00 0.00 0.00 0.20 -0.52 0.00 0.00 177.40 177.08 1wr5 s GLY 64 N -3.11 1.34 0.08 0.72 0.00 -0.42 -1.34 107.32 104.60 1wr5 s GLY 64 Ca 0.06 0.33 -0.23 0.00 0.00 0.00 0.00 44.72 44.88 1wr5 s GLY 64 CO 0.27 2.78 1.68 -1.82 0.00 0.00 0.00 173.10 176.01 1wr5 h TYR 65 N 9.82 0.02 -0.42 1.90 -0.00 -1.47 -1.24 116.97 125.58 1wr5 h TYR 65 Ca -0.30 -0.00 0.05 0.00 -0.00 0.00 0.00 58.73 58.48 1wr5 h TYR 65 Cb 1.13 -0.01 -0.05 0.00 -0.00 0.00 0.00 36.73 37.80 1wr5 h TYR 65 CO 0.89 0.08 0.15 -0.92 -0.00 0.00 0.00 178.16 178.35 1wr5 h TYR 66 N -0.04 0.27 -0.64 -3.82 5.03 -1.85 -2.24 116.97 113.68 1wr5 h TYR 66 Ca 0.01 0.02 0.06 0.00 2.58 0.00 0.00 58.73 61.39 1wr5 h TYR 66 Cb 0.06 -0.06 -0.05 0.00 1.55 0.00 0.00 36.73 38.23 1wr5 h TYR 66 CO -0.06 0.10 0.35 1.25 -1.32 0.00 0.00 178.16 178.48 1wr5 h HIS 67 N 0.32 0.64 0.00 -3.82 2.76 -1.67 -0.93 115.15 112.44 1wr5 h HIS 67 Ca 0.19 0.02 -0.02 0.00 -2.20 0.00 0.00 60.37 58.37 1wr5 h HIS 67 Cb 0.18 -0.19 -0.00 0.00 1.55 0.00 0.00 27.41 28.94 1wr5 h HIS 67 CO -0.15 0.31 -0.07 0.00 -1.30 0.00 0.00 177.93 176.72 1wr5 h ALA 68 N 1.33 1.02 0.00 5.26 0.00 -0.75 -1.76 119.26 124.36 1wr5 h ALA 68 Ca 0.28 -0.07 -0.05 0.00 0.00 0.00 0.00 54.91 55.08 1wr5 h ALA 68 Cb 0.17 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 1wr5 h ALA 68 CO -0.18 0.09 -1.57 -1.33 0.00 0.00 0.00 179.25 176.27 1wr5 n MET 69 N -3.20 0.64 0.00 0.00 2.81 -0.67 -4.33 117.12 112.36 1wr5 n MET 69 Ca 0.00 -0.00 0.00 0.00 -1.81 0.00 0.00 57.70 55.89 1wr5 n MET 69 Cb 0.34 -1.68 0.00 0.00 -0.71 0.00 0.00 33.22 31.17 1wr5 n MET 69 CO 0.00 0.00 0.00 0.72 1.51 0.00 0.00 175.97 178.20 1wr5 n HIS 70 N -2.55 0.00 -3.13 2.03 -0.00 -0.44 -1.93 115.22 109.20 1wr5 n HIS 70 Ca -0.06 0.00 -0.27 0.00 -0.00 0.00 0.00 57.72 57.39 1wr5 n HIS 70 Cb 0.65 0.00 -0.02 0.00 -0.00 0.00 0.00 29.99 30.62 1wr5 n HIS 70 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 1wr5 s ASP 71 N -2.04 6.37 0.64 0.41 1.01 -0.67 -4.29 116.67 118.10 1wr5 s ASP 71 Ca 0.00 0.74 -0.03 0.00 0.71 0.00 0.00 52.55 53.97 1wr5 s ASP 71 Cb 0.00 -2.16 0.05 0.00 1.01 0.00 0.00 42.92 41.82 1wr5 s ASP 71 CO 0.00 -0.33 0.91 -0.54 0.21 0.00 0.00 175.17 175.42 1wr5 s LYS 72 N -4.06 2.34 -0.98 8.23 1.02 -1.26 -4.28 119.74 120.75 1wr5 s LYS 72 Ca 0.45 -0.48 0.00 0.00 0.02 0.00 0.00 55.97 55.96 1wr5 s LYS 72 Cb -0.10 -2.30 0.00 0.00 -0.52 0.00 0.00 37.83 34.90 1wr5 s LYS 72 CO 0.35 -1.02 0.00 0.41 -0.92 0.00 0.00 175.35 174.17 1wr5 n GLY 73 N -2.68 0.71 3.92 -3.33 0.00 -1.26 -5.01 105.19 97.55 1wr5 n GLY 73 Ca 0.08 -0.54 -0.27 0.00 0.00 0.00 0.00 46.02 45.29 1wr5 n GLY 73 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1wr5 s THR 74 N -2.42 5.13 0.33 2.61 -4.23 -1.26 -5.00 115.64 110.80 1wr5 s THR 74 Ca 0.00 -0.28 0.03 0.00 -1.18 0.00 0.00 61.69 60.26 1wr5 s THR 74 Cb 0.00 -3.76 0.18 0.00 1.34 0.00 0.00 72.50 70.25 1wr5 s THR 74 CO 0.00 -0.30 1.89 0.50 -0.54 0.00 0.00 174.62 176.17 1wr5 h LYS 75 N 1.63 0.65 -6.48 3.99 3.64 -1.98 -3.40 116.57 114.63 1wr5 h LYS 75 Ca -0.48 -0.12 -0.67 0.00 -1.27 0.00 0.00 60.65 58.11 1wr5 h LYS 75 Cb 1.20 -0.11 -0.18 0.00 -0.41 0.00 0.00 32.23 32.73 1wr5 h LYS 75 CO 0.66 0.60 -0.74 -0.06 -2.27 0.00 0.00 179.45 177.63 1wr5 s PHE 76 N -5.16 2.74 0.37 1.91 0.08 -1.26 -5.10 117.98 111.56 1wr5 s PHE 76 Ca -0.09 -0.14 -0.28 0.00 0.12 0.00 0.00 56.93 56.54 1wr5 s PHE 76 Cb 0.16 -1.49 -0.11 0.00 -0.57 0.00 0.00 43.02 41.00 1wr5 s PHE 76 CO 0.77 0.37 1.51 1.63 -0.10 0.00 0.00 175.22 179.40 1wr5 n LYS 77 N 1.18 2.70 -2.34 0.44 4.76 -1.26 -4.99 118.16 118.66 1wr5 n LYS 77 Ca -0.15 0.95 -0.26 0.00 -2.87 0.00 0.00 58.31 55.98 1wr5 n LYS 77 Cb 0.52 -2.69 0.04 0.00 -1.84 0.00 0.00 35.03 31.07 1wr5 n LYS 77 CO 0.00 0.00 0.00 -1.54 -1.37 0.00 0.00 177.40 174.49 1wr5 s SER 78 N -0.06 5.32 0.14 4.39 1.04 -1.26 -4.87 113.70 118.39 1wr5 s SER 78 Ca 0.54 0.60 -0.26 0.00 0.48 0.00 0.00 55.95 57.32 1wr5 s SER 78 Cb -0.47 -1.47 -0.01 0.00 0.10 0.00 0.00 66.02 64.16 1wr5 s SER 78 CO 0.63 -1.25 1.61 0.00 0.98 0.00 0.00 173.24 175.20 1wr5 h VAL 80 N -0.38 1.28 -0.03 0.00 2.07 -1.63 -2.08 116.25 115.49 1wr5 h VAL 80 Ca 0.11 -1.71 0.02 0.00 0.82 0.00 0.00 66.70 65.93 1wr5 h VAL 80 Cb 0.55 1.62 -0.02 0.00 -1.52 0.00 0.00 31.29 31.91 1wr5 h VAL 80 CO -0.38 0.56 -0.07 1.23 0.02 0.00 0.00 177.57 178.92 1wr5 h GLY 81 N 0.79 -0.05 1.09 2.17 0.00 -1.69 0.11 103.07 105.48 1wr5 h GLY 81 Ca 0.02 0.09 -0.06 0.00 0.00 0.00 0.00 47.33 47.38 1wr5 h GLY 81 CO 0.11 -0.08 0.24 0.00 0.00 0.00 0.00 176.54 176.82 1wr5 h HIS 83 N 1.10 0.67 -0.52 0.00 3.86 -0.90 -0.73 115.15 118.63 1wr5 h HIS 83 Ca 0.24 -0.06 -0.01 0.00 -1.16 0.00 0.00 60.37 59.38 1wr5 h HIS 83 Cb 0.29 -0.20 -0.02 0.00 1.06 0.00 0.00 27.41 28.54 1wr5 h HIS 83 CO 0.02 0.61 0.30 -0.07 0.86 0.00 0.00 177.93 179.65 1wr5 h LEU 84 N 0.63 0.64 -1.00 2.43 3.38 -0.42 0.35 115.31 121.32 1wr5 h LEU 84 Ca 0.14 -0.08 -0.05 0.00 0.09 0.00 0.00 57.88 57.98 1wr5 h LEU 84 Cb 0.30 -0.16 -0.03 0.00 0.09 0.00 0.00 40.66 40.86 1wr5 h LEU 84 CO 0.00 0.54 0.13 -0.33 0.09 0.00 0.00 178.44 178.87 1wr5 h GLU 85 N 0.70 0.86 -0.32 1.13 5.08 -1.08 -2.54 114.58 118.41 1wr5 h GLU 85 Ca 0.18 -0.18 -0.17 0.00 -1.00 0.00 0.00 59.36 58.20 1wr5 h GLU 85 Cb 0.03 -0.13 -0.00 0.00 0.50 0.00 0.00 28.75 29.15 1wr5 h GLU 85 CO -0.03 0.77 -0.45 1.15 -1.00 0.00 0.00 179.01 179.45 1wr5 h THR 86 N 0.83 1.28 -0.08 1.13 2.02 -0.68 -3.19 112.91 114.21 1wr5 h THR 86 Ca 0.18 -1.63 -0.12 0.00 0.77 0.00 0.00 66.41 65.61 1wr5 h THR 86 Cb 0.30 1.55 -0.01 0.00 -1.74 0.00 0.00 68.15 68.25 1wr5 h THR 86 CO -0.00 0.53 -0.49 0.00 0.37 0.00 0.00 175.52 175.94 1wr5 h ALA 87 N 0.71 1.03 -0.92 6.16 0.00 -0.90 -3.48 119.26 121.86 1wr5 h ALA 87 Ca 0.03 -0.46 0.00 0.00 0.00 0.00 0.00 54.91 54.48 1wr5 h ALA 87 Cb 1.05 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.75 1wr5 h ALA 87 CO 0.10 0.64 0.00 0.41 0.00 0.00 0.00 179.25 180.41 1wr5 n GLY 88 N -0.02 3.27 0.75 0.00 0.00 -0.96 -1.78 105.19 106.44 1wr5 n GLY 88 Ca -0.02 -0.19 0.08 0.00 0.00 0.00 0.00 46.02 45.89 1wr5 n GLY 88 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wr5 n ALA 89 N 10.44 2.46 -2.62 4.61 0.00 -1.26 -4.88 120.51 129.25 1wr5 n ALA 89 Ca 0.00 -0.70 -0.42 0.00 0.00 0.00 0.00 53.44 52.32 1wr5 n ALA 89 Cb 0.00 -1.00 -0.03 0.00 0.00 0.00 0.00 19.45 18.42 1wr5 n ALA 89 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1wr5 s ASP 90 N -1.22 6.37 0.37 0.00 3.68 -0.74 -4.90 116.67 120.22 1wr5 s ASP 90 Ca 0.31 -0.19 0.04 0.00 2.13 0.00 0.00 52.55 54.85 1wr5 s ASP 90 Cb 0.16 -2.49 0.70 0.00 -1.45 0.00 0.00 42.92 39.84 1wr5 s ASP 90 CO 0.23 -1.38 1.98 0.00 0.13 0.00 0.00 175.17 176.13 1wr5 h ALA 91 N 9.46 1.54 -0.49 3.66 0.00 -1.90 0.29 119.26 131.82 1wr5 h ALA 91 Ca -0.26 -0.09 -0.10 0.00 0.00 0.00 0.00 54.91 54.46 1wr5 h ALA 91 Cb 1.06 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.65 1wr5 h ALA 91 CO 1.14 0.38 -0.09 0.00 0.00 0.00 0.00 179.25 180.68 1wr5 h ALA 92 N 1.61 0.67 -0.01 0.00 0.00 -1.96 -1.37 119.26 118.20 1wr5 h ALA 92 Ca 0.16 -0.33 -0.14 0.00 0.00 0.00 0.00 54.91 54.60 1wr5 h ALA 92 Cb 0.06 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 1wr5 h ALA 92 CO -0.02 0.56 -0.65 0.87 0.00 0.00 0.00 179.25 180.01 1wr5 h LYS 93 N 0.78 0.04 -0.52 0.00 1.79 -1.69 -1.01 116.57 115.96 1wr5 h LYS 93 Ca 0.13 -0.03 -0.03 0.00 -2.18 0.00 0.00 60.65 58.54 1wr5 h LYS 93 Cb 0.64 0.01 -0.02 0.00 -1.58 0.00 0.00 32.23 31.27 1wr5 h LYS 93 CO 0.04 0.67 0.20 0.87 -1.08 0.00 0.00 179.45 180.15 1wr5 h LYS 94 N 0.03 0.79 -0.18 3.15 1.57 -0.17 0.95 116.57 122.71 1wr5 h LYS 94 Ca -0.01 -0.15 -0.02 0.00 -1.87 0.00 0.00 60.65 58.60 1wr5 h LYS 94 Cb 1.15 -0.12 -0.01 0.00 0.08 0.00 0.00 32.23 33.33 1wr5 h LYS 94 CO 0.09 0.71 0.02 -0.22 -0.57 0.00 0.00 179.45 179.47 1wr5 h LYS 95 N 0.71 0.30 -0.87 3.15 3.64 -1.00 0.85 116.57 123.36 1wr5 h LYS 95 Ca 0.17 -0.09 -0.03 0.00 -1.27 0.00 0.00 60.65 59.44 1wr5 h LYS 95 Cb 0.22 -0.03 -0.04 0.00 -0.41 0.00 0.00 32.23 31.97 1wr5 h LYS 95 CO -0.01 0.48 0.44 1.49 -2.27 0.00 0.00 179.45 179.57 1wr5 h GLU 96 N 0.08 1.23 0.00 1.90 4.81 -1.00 -2.12 114.58 119.48 1wr5 h GLU 96 Ca 0.05 -0.17 -0.01 0.00 -0.13 0.00 0.00 59.36 59.10 1wr5 h GLU 96 Cb 0.33 -0.23 -0.00 0.00 0.63 0.00 0.00 28.75 29.48 1wr5 h GLU 96 CO 0.01 0.93 -1.90 1.28 -0.73 0.00 0.00 179.01 178.59 1wr5 n LEU 97 N -4.32 0.00 0.00 1.64 4.77 0.31 -0.94 117.00 118.47 1wr5 n LEU 97 Ca 0.09 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.07 1wr5 n LEU 97 Cb 0.13 0.02 0.00 0.00 -2.33 0.00 0.00 43.42 41.23 1wr5 n LEU 97 CO 0.39 0.02 0.07 0.35 -1.33 0.00 0.00 177.39 176.90 1wr5 n THR 98 N -2.20 0.00 -2.06 -5.08 -2.24 0.25 -4.85 114.28 98.11 1wr5 n THR 98 Ca -0.05 -0.25 -0.38 0.00 -2.27 0.00 0.00 64.05 61.10 1wr5 n THR 98 Cb 0.53 1.30 0.01 0.00 -2.10 0.00 0.00 70.33 70.07 1wr5 n THR 98 CO 0.00 0.00 0.00 -0.83 -0.57 0.00 0.00 175.07 173.67 1wr5 s GLY 99 N -0.20 2.84 0.39 3.38 0.00 -0.80 -4.91 107.32 108.03 1wr5 s GLY 99 Ca 0.00 1.13 0.21 0.00 0.00 0.00 0.00 44.72 46.05 1wr5 s GLY 99 CO 0.00 1.63 1.58 0.00 0.00 0.00 0.00 173.10 176.31 1wr5 s LYS 101 N -3.17 0.95 -1.54 0.00 -2.85 -1.26 -4.77 119.74 107.11 1wr5 s LYS 101 Ca 0.05 -1.20 -0.00 0.00 -1.00 0.00 0.00 55.97 53.83 1wr5 s LYS 101 Cb 0.06 0.31 0.00 0.00 -2.06 0.00 0.00 37.83 36.15 1wr5 s LYS 101 CO 0.69 -0.30 0.01 0.41 0.10 0.00 0.00 175.35 176.25 1wr5 n GLY 102 N -0.10 -0.50 3.85 0.59 0.00 -0.41 -4.95 105.19 103.67 1wr5 n GLY 102 Ca -0.10 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.67 1wr5 n GLY 102 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1wr5 s SER 103 N -2.05 4.60 0.23 1.61 1.04 -0.30 -4.75 113.70 114.08 1wr5 s SER 103 Ca 0.00 -1.18 0.25 0.00 0.48 0.00 0.00 55.95 55.50 1wr5 s SER 103 Cb -0.00 0.11 0.89 0.00 0.10 0.00 0.00 66.02 67.11 1wr5 s SER 103 CO 0.00 -0.91 1.75 0.29 0.98 0.00 0.00 173.24 175.36 1wr5 n LYS 104 N -1.58 0.23 -0.07 4.02 5.02 -0.11 -3.49 118.16 122.18 1wr5 n LYS 104 Ca -0.02 0.31 -0.11 0.00 -2.02 0.00 0.00 58.31 56.46 1wr5 n LYS 104 Cb 0.64 -1.84 -0.09 0.00 -0.02 0.00 0.00 35.03 33.73 1wr5 n LYS 104 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1wr5 s HIS 106 N -2.08 3.50 -0.72 0.00 3.76 -1.23 -4.59 115.29 113.93 1wr5 s HIS 106 Ca -0.16 -2.43 0.00 0.00 -0.15 0.00 0.00 55.06 52.33 1wr5 s HIS 106 Cb -0.00 -2.63 0.00 0.00 1.11 0.00 0.00 32.58 31.06 1wr5 s HIS 106 CO 0.46 -0.91 0.18 -1.13 -0.85 0.00 0.00 174.74 172.50