#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wr1 s GLN 2 N 0.00 1.08 0.19 2.12 -2.07 -1.26 -3.05 119.66 116.67 1wr1 s GLN 2 Ca 0.00 -1.54 -0.06 0.00 -1.82 0.00 0.00 55.36 51.94 1wr1 s GLN 2 Cb 0.00 0.18 -0.02 0.00 -1.09 0.00 0.00 33.01 32.08 1wr1 s GLN 2 CO 0.00 -0.30 0.24 0.96 -1.32 0.00 0.00 175.29 174.87 1wr1 s ILE 3 N -4.04 0.03 0.08 3.63 -5.25 -0.21 -0.34 121.20 115.10 1wr1 s ILE 3 Ca 0.31 -1.69 0.07 0.00 -0.99 0.00 0.00 60.65 58.35 1wr1 s ILE 3 Cb 0.07 -2.20 -0.03 0.00 2.95 0.00 0.00 42.46 43.25 1wr1 s ILE 3 CO 0.07 -0.14 -0.19 -0.36 -1.79 0.00 0.00 174.94 172.52 1wr1 s PHE 4 N -4.06 1.65 -0.04 1.37 0.40 0.31 -0.61 117.98 117.00 1wr1 s PHE 4 Ca 0.27 -0.41 0.01 0.00 -0.60 0.00 0.00 56.93 56.20 1wr1 s PHE 4 Cb 0.04 -0.92 0.02 0.00 0.51 0.00 0.00 43.02 42.67 1wr1 s PHE 4 CO 0.07 0.15 -0.03 0.08 0.70 0.00 0.00 175.22 176.19 1wr1 s VAL 5 N -1.09 0.38 -0.20 -0.44 1.01 -0.26 -0.98 120.40 118.83 1wr1 s VAL 5 Ca 0.05 -0.03 -0.01 0.00 0.00 0.00 0.00 61.98 61.98 1wr1 s VAL 5 Cb -0.10 -0.44 0.00 0.00 0.00 0.00 0.00 36.38 35.85 1wr1 s VAL 5 CO 0.03 0.19 -0.12 -0.75 0.00 0.00 0.00 175.10 174.45 1wr1 s LYS 6 N 0.96 3.19 0.99 2.72 2.36 0.31 -0.20 119.74 130.07 1wr1 s LYS 6 Ca -0.11 -0.73 -0.12 0.00 -2.55 0.00 0.00 55.97 52.47 1wr1 s LYS 6 Cb -0.14 -2.78 0.18 0.00 -1.05 0.00 0.00 37.83 34.04 1wr1 s LYS 6 CO -0.01 -0.18 1.09 0.95 1.55 0.00 0.00 175.35 178.75 1wr1 s THR 7 N 1.33 2.17 0.28 3.43 -4.23 -0.27 -1.78 115.64 116.57 1wr1 s THR 7 Ca 0.04 0.06 0.13 0.00 -1.18 0.00 0.00 61.69 60.74 1wr1 s THR 7 Cb -0.14 -2.52 0.03 0.00 1.34 0.00 0.00 72.50 71.21 1wr1 s THR 7 CO -0.07 -0.07 1.69 -0.07 -0.54 0.00 0.00 174.62 175.55 1wr1 h LEU 8 N -1.88 0.00 -0.62 4.79 3.38 -1.91 -3.22 115.31 115.85 1wr1 h LEU 8 Ca -0.54 0.00 -0.09 0.00 0.09 0.00 0.00 57.88 57.34 1wr1 h LEU 8 Cb 1.32 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 42.05 1wr1 h LEU 8 CO 0.57 0.51 0.02 0.74 0.09 0.00 0.00 178.44 180.37 1wr1 h THR 9 N 0.00 1.27 0.00 0.22 2.02 -1.95 -3.47 112.91 110.99 1wr1 h THR 9 Ca -0.01 -1.14 0.00 0.00 0.77 0.00 0.00 66.41 66.04 1wr1 h THR 9 Cb 0.95 0.76 0.00 0.00 -1.74 0.00 0.00 68.15 68.12 1wr1 h THR 9 CO 0.07 0.42 0.00 0.61 0.37 0.00 0.00 175.52 176.98 1wr1 n GLY 10 N -0.45 0.51 3.73 2.16 0.00 -1.21 -5.14 105.19 104.79 1wr1 n GLY 10 Ca 0.03 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.64 1wr1 n GLY 10 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1wr1 s LYS 11 N 0.00 4.61 -0.36 1.61 2.47 -1.26 -4.85 119.74 121.96 1wr1 s LYS 11 Ca 0.00 1.31 -0.13 0.00 -1.56 0.00 0.00 55.97 55.59 1wr1 s LYS 11 Cb 0.00 -3.38 0.01 0.00 -1.46 0.00 0.00 37.83 33.00 1wr1 s LYS 11 CO 0.00 0.21 0.24 0.99 0.16 0.00 0.00 175.35 176.95 1wr1 s THR 12 N 0.07 5.00 0.50 3.43 2.01 -1.26 -1.12 115.64 124.27 1wr1 s THR 12 Ca 0.44 -0.53 -0.09 0.00 0.31 0.00 0.00 61.69 61.82 1wr1 s THR 12 Cb -0.22 -3.68 -0.05 0.00 0.01 0.00 0.00 72.50 68.56 1wr1 s THR 12 CO 0.27 -0.14 0.85 -0.63 -0.69 0.00 0.00 174.62 174.28 1wr1 s ILE 13 N 1.65 4.80 -0.04 1.82 -1.09 0.71 -4.92 121.20 124.14 1wr1 s ILE 13 Ca 0.05 0.54 0.02 0.00 -2.23 0.00 0.00 60.65 59.03 1wr1 s ILE 13 Cb -0.18 -3.82 0.01 0.00 -1.58 0.00 0.00 42.46 36.89 1wr1 s ILE 13 CO 0.09 -0.82 -0.08 -0.89 -1.23 0.00 0.00 174.94 172.01 1wr1 s THR 14 N -2.74 0.75 0.06 2.92 2.01 -1.26 -1.10 115.64 116.28 1wr1 s THR 14 Ca 0.51 -0.29 0.06 0.00 0.31 0.00 0.00 61.69 62.28 1wr1 s THR 14 Cb -0.10 -0.71 -0.03 0.00 0.01 0.00 0.00 72.50 71.67 1wr1 s THR 14 CO 0.42 0.26 -0.16 -0.76 -0.69 0.00 0.00 174.62 173.70 1wr1 s LEU 15 N 0.57 2.24 -0.55 4.42 1.43 0.22 -5.00 118.68 122.01 1wr1 s LEU 15 Ca -0.09 -0.56 -0.08 0.00 -1.03 0.00 0.00 54.13 52.36 1wr1 s LEU 15 Cb -0.12 -0.64 0.14 0.00 0.03 0.00 0.00 46.19 45.60 1wr1 s LEU 15 CO 0.01 0.00 0.42 -0.70 0.23 0.00 0.00 176.35 176.31 1wr1 s GLU 16 N -1.51 2.63 0.45 1.70 2.12 -1.26 -1.04 118.70 121.77 1wr1 s GLU 16 Ca 0.01 -2.04 0.03 0.00 0.36 0.00 0.00 54.97 53.33 1wr1 s GLU 16 Cb -0.09 -3.93 -0.02 0.00 0.26 0.00 0.00 34.13 30.34 1wr1 s GLU 16 CO 0.02 -1.20 0.07 0.14 -0.54 0.00 0.00 175.26 173.75 1wr1 s VAL 17 N 0.85 0.92 0.33 3.70 -7.23 -1.17 -4.98 120.40 112.82 1wr1 s VAL 17 Ca 0.10 -2.00 0.09 0.00 -1.81 0.00 0.00 61.98 58.36 1wr1 s VAL 17 Cb -0.22 -2.32 -0.05 0.00 0.56 0.00 0.00 36.38 34.35 1wr1 s VAL 17 CO -0.03 0.00 0.06 -1.61 -0.31 0.00 0.00 175.10 173.21 1wr1 s GLU 18 N -3.79 2.21 0.44 4.82 2.02 -1.26 -3.93 118.70 119.21 1wr1 s GLU 18 Ca 0.17 -1.64 0.30 0.00 0.02 0.00 0.00 54.97 53.82 1wr1 s GLU 18 Cb 0.03 -2.04 1.60 0.00 0.10 0.00 0.00 34.13 33.82 1wr1 s GLU 18 CO 0.10 0.15 1.92 0.66 0.02 0.00 0.00 175.26 178.11 1wr1 h SER 19 N 1.72 0.00 -0.01 -0.19 4.64 -1.97 -2.51 113.55 115.23 1wr1 h SER 19 Ca -0.43 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.89 1wr1 h SER 19 Cb 1.25 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.34 1wr1 h SER 19 CO 0.65 0.00 -0.72 -1.20 -0.87 0.00 0.00 176.83 174.69 1wr1 n SER 20 N -2.56 1.56 -4.73 4.97 7.64 -1.26 -1.37 113.62 117.87 1wr1 n SER 20 Ca -0.02 -1.28 -0.32 0.00 1.01 0.00 0.00 58.87 58.26 1wr1 n SER 20 Cb 0.06 0.72 0.10 0.00 -1.01 0.00 0.00 64.21 64.08 1wr1 n SER 20 CO 0.00 0.00 0.00 -1.81 -3.01 0.00 0.00 175.04 170.22 1wr1 s ASP 21 N -2.72 4.21 0.44 6.43 1.01 -0.95 -4.87 116.67 120.23 1wr1 s ASP 21 Ca 0.14 2.11 -0.02 0.00 0.71 0.00 0.00 52.55 55.48 1wr1 s ASP 21 Cb 0.17 -2.56 -0.02 0.00 1.01 0.00 0.00 42.92 41.52 1wr1 s ASP 21 CO 0.71 -2.24 0.70 0.42 0.21 0.00 0.00 175.17 174.97 1wr1 s THR 22 N -2.44 4.68 0.24 -1.27 -4.23 -1.26 -2.45 115.64 108.91 1wr1 s THR 22 Ca 0.68 -0.16 -0.06 0.00 -1.18 0.00 0.00 61.69 60.97 1wr1 s THR 22 Cb -0.23 -3.75 0.21 0.00 1.34 0.00 0.00 72.50 70.07 1wr1 s THR 22 CO 0.50 -0.63 1.86 0.40 -0.54 0.00 0.00 174.62 176.21 1wr1 h ILE 23 N 0.38 1.07 -0.76 2.99 1.08 -1.13 -1.01 117.51 120.14 1wr1 h ILE 23 Ca -0.48 -0.35 0.10 0.00 -0.39 0.00 0.00 64.86 63.75 1wr1 h ILE 23 Cb 1.22 -0.03 -0.07 0.00 -3.07 0.00 0.00 36.82 34.87 1wr1 h ILE 23 CO 0.61 0.18 0.39 -0.78 -0.69 0.00 0.00 178.15 177.86 1wr1 h ASP 24 N 1.01 0.52 -0.07 1.72 3.58 -1.75 -1.82 116.42 119.60 1wr1 h ASP 24 Ca 0.37 0.06 -0.01 0.00 0.42 0.00 0.00 57.03 57.87 1wr1 h ASP 24 Cb 0.13 -0.03 -0.00 0.00 1.72 0.00 0.00 39.33 41.15 1wr1 h ASP 24 CO -0.16 0.29 0.02 0.78 -2.88 0.00 0.00 179.24 177.28 1wr1 h ASN 25 N 0.65 0.11 -0.05 2.28 2.35 -1.64 -2.49 115.58 116.78 1wr1 h ASN 25 Ca 0.38 -0.23 0.04 0.00 -0.55 0.00 0.00 56.30 55.93 1wr1 h ASN 25 Cb 0.41 -0.03 -0.05 0.00 0.05 0.00 0.00 38.32 38.69 1wr1 h ASN 25 CO -0.28 0.31 -0.31 0.58 -1.65 0.00 0.00 177.43 176.08 1wr1 h VAL 26 N -0.10 0.31 -0.70 2.81 2.07 -0.90 -1.61 116.25 118.15 1wr1 h VAL 26 Ca 0.02 0.00 0.15 0.00 0.82 0.00 0.00 66.70 67.70 1wr1 h VAL 26 Cb 0.24 0.31 -0.12 0.00 -1.52 0.00 0.00 31.29 30.21 1wr1 h VAL 26 CO 0.00 0.00 0.03 0.11 0.02 0.00 0.00 177.57 177.73 1wr1 h LYS 27 N -0.43 0.13 0.00 1.57 1.57 -1.36 0.04 116.57 118.08 1wr1 h LYS 27 Ca 0.08 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.85 1wr1 h LYS 27 Cb 0.54 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.82 1wr1 h LYS 27 CO -0.29 0.08 0.00 0.45 -0.57 0.00 0.00 179.45 179.12 1wr1 n SER 28 N -5.30 0.43 0.01 0.86 2.88 -0.68 -1.92 113.62 109.91 1wr1 n SER 28 Ca 0.12 0.64 -0.05 0.00 -1.33 0.00 0.00 58.87 58.25 1wr1 n SER 28 Cb 0.42 -0.72 -0.11 0.00 -0.75 0.00 0.00 64.21 63.06 1wr1 n SER 28 CO 0.00 0.00 0.00 0.11 -1.23 0.00 0.00 175.04 173.92 1wr1 h LYS 29 N 0.00 0.00 -0.14 -1.46 1.79 -0.22 -3.28 116.57 113.25 1wr1 h LYS 29 Ca 0.00 0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 58.46 1wr1 h LYS 29 Cb 0.21 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 30.85 1wr1 h LYS 29 CO 0.00 0.46 0.04 0.82 -1.08 0.00 0.00 179.45 179.69 1wr1 h ILE 30 N 0.00 1.07 0.00 1.86 5.03 -1.23 -1.10 117.51 123.14 1wr1 h ILE 30 Ca -0.21 -0.25 0.00 0.00 -0.12 0.00 0.00 64.86 64.28 1wr1 h ILE 30 Cb 1.81 0.92 0.00 0.00 -3.03 0.00 0.00 36.82 36.52 1wr1 h ILE 30 CO 0.07 0.09 0.00 -0.61 -0.68 0.00 0.00 178.15 177.02 1wr1 h GLN 31 N 0.20 0.00 0.00 2.37 4.15 -1.60 -0.29 115.11 119.94 1wr1 h GLN 31 Ca 0.05 0.00 -0.14 0.00 0.77 0.00 0.00 58.65 59.33 1wr1 h GLN 31 Cb 0.08 0.00 -0.02 0.00 0.21 0.00 0.00 27.48 27.75 1wr1 h GLN 31 CO -0.00 0.00 -0.78 0.22 -1.93 0.00 0.00 178.83 176.34 1wr1 h ASP 32 N 0.00 0.00 0.05 -0.69 3.58 -1.32 -3.14 116.42 114.89 1wr1 h ASP 32 Ca 0.00 0.00 -0.38 0.00 0.42 0.00 0.00 57.03 57.07 1wr1 h ASP 32 Cb 0.15 0.00 -0.05 0.00 1.72 0.00 0.00 39.33 41.15 1wr1 h ASP 32 CO 0.00 0.62 -2.28 0.29 -2.88 0.00 0.00 179.24 175.00 1wr1 n LYS 33 N -3.19 0.69 0.00 0.28 4.76 -0.27 -4.80 118.16 115.63 1wr1 n LYS 33 Ca -0.01 0.20 0.00 0.00 -2.87 0.00 0.00 58.31 55.64 1wr1 n LYS 33 Cb 0.80 -1.60 0.00 0.00 -1.84 0.00 0.00 35.03 32.39 1wr1 n LYS 33 CO 0.00 0.00 0.00 0.39 -1.37 0.00 0.00 177.40 176.42 1wr1 n GLU 34 N -3.40 4.03 0.00 1.97 -0.58 -0.30 -5.06 120.64 117.30 1wr1 n GLU 34 Ca -0.41 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.33 1wr1 n GLU 34 Cb 1.00 -0.64 0.00 0.00 -0.57 0.00 0.00 31.44 31.24 1wr1 n GLU 34 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1wr1 n GLY 35 N 0.74 0.77 3.66 0.62 0.00 -1.12 -5.00 105.19 104.86 1wr1 n GLY 35 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 1wr1 n GLY 35 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1wr1 s ILE 36 N -2.00 3.16 -0.01 -0.61 -1.09 -1.26 -4.78 121.20 114.60 1wr1 s ILE 36 Ca 0.00 0.19 -0.30 0.00 -2.23 0.00 0.00 60.65 58.31 1wr1 s ILE 36 Cb 0.00 -3.12 -0.06 0.00 -1.58 0.00 0.00 42.46 37.70 1wr1 s ILE 36 CO 0.00 -0.02 1.57 -2.16 -1.23 0.00 0.00 174.94 173.10 1wr1 s PRO 37 N 4.39 4.22 0.00 2.79 0.04 -1.26 -3.80 135.00 141.38 1wr1 s PRO 37 Ca 0.85 2.14 0.04 0.00 0.04 0.00 0.00 61.00 64.07 1wr1 s PRO 37 Cb -0.40 -3.76 0.20 0.00 0.04 0.00 0.00 34.50 30.57 1wr1 s PRO 37 CO 0.39 -0.74 1.07 -0.35 0.04 0.00 0.00 177.00 177.41 1wr1 n PRO 38 N 6.23 0.02 0.09 0.56 -0.04 -1.26 -1.79 135.00 138.81 1wr1 n PRO 38 Ca 0.16 0.36 0.09 0.00 -0.04 0.00 0.00 63.50 64.06 1wr1 n PRO 38 Cb 0.42 -1.50 -0.02 0.00 -0.04 0.00 0.00 33.50 32.37 1wr1 n PRO 38 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1wr1 n ASP 39 N -1.42 0.86 0.02 3.54 2.03 -1.26 -4.20 116.55 116.13 1wr1 n ASP 39 Ca 0.01 0.34 0.11 0.00 0.52 0.00 0.00 54.79 55.78 1wr1 n ASP 39 Cb 0.04 0.38 -0.06 0.00 -0.72 0.00 0.00 41.12 40.76 1wr1 n ASP 39 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1wr1 n GLN 40 N -2.72 0.44 -3.59 -0.67 3.00 -0.74 -4.97 117.38 108.13 1wr1 n GLN 40 Ca -0.02 -0.05 -0.27 0.00 -0.01 0.00 0.00 57.00 56.65 1wr1 n GLN 40 Cb 0.61 -1.60 -0.03 0.00 0.00 0.00 0.00 30.24 29.22 1wr1 n GLN 40 CO 0.00 0.00 0.00 1.14 0.00 0.00 0.00 177.06 178.20 1wr1 s GLN 41 N -3.31 3.54 0.09 -1.09 -2.07 -1.18 -1.02 119.66 114.62 1wr1 s GLN 41 Ca -0.01 -0.28 0.03 0.00 -1.82 0.00 0.00 55.36 53.28 1wr1 s GLN 41 Cb 0.14 -2.78 -0.04 0.00 -1.09 0.00 0.00 33.01 29.24 1wr1 s GLN 41 CO 0.84 0.33 -0.08 1.03 -1.32 0.00 0.00 175.29 176.09 1wr1 s ARG 42 N -3.52 0.81 0.16 9.60 3.00 0.60 -4.96 118.95 124.63 1wr1 s ARG 42 Ca 0.40 -1.19 0.10 0.00 0.00 0.00 0.00 55.73 55.03 1wr1 s ARG 42 Cb -0.11 -0.36 -0.04 0.00 0.00 0.00 0.00 34.95 34.44 1wr1 s ARG 42 CO 0.30 0.03 -0.17 -0.51 0.00 0.00 0.00 175.30 174.96 1wr1 s LEU 43 N -2.62 2.72 -0.07 2.53 1.43 -1.26 -1.00 118.68 120.41 1wr1 s LEU 43 Ca 0.07 -0.64 -0.00 0.00 -1.03 0.00 0.00 54.13 52.52 1wr1 s LEU 43 Cb -0.00 -1.48 0.03 0.00 0.03 0.00 0.00 46.19 44.76 1wr1 s LEU 43 CO -0.02 0.14 -0.03 -0.63 0.23 0.00 0.00 176.35 176.04 1wr1 s ILE 44 N -1.45 0.53 -0.01 -0.59 -1.09 -0.20 -0.99 121.20 117.40 1wr1 s ILE 44 Ca 0.21 -0.03 -0.04 0.00 -2.23 0.00 0.00 60.65 58.56 1wr1 s ILE 44 Cb -0.09 -0.62 -0.00 0.00 -1.58 0.00 0.00 42.46 40.17 1wr1 s ILE 44 CO 0.12 0.26 0.07 0.12 -1.23 0.00 0.00 174.94 174.28 1wr1 s PHE 45 N 1.53 0.05 -1.52 3.97 5.36 -1.21 -1.91 117.98 124.25 1wr1 s PHE 45 Ca -0.01 -0.10 -0.05 0.00 -0.96 0.00 0.00 56.93 55.81 1wr1 s PHE 45 Cb -0.13 -0.06 0.05 0.00 -0.34 0.00 0.00 43.02 42.55 1wr1 s PHE 45 CO -0.04 -0.17 0.14 0.00 -1.46 0.00 0.00 175.22 173.69 1wr1 n ALA 46 N 2.10 -1.75 -1.15 11.12 0.00 -1.26 -0.75 120.51 128.82 1wr1 n ALA 46 Ca -0.19 -0.34 -0.05 0.00 0.00 0.00 0.00 53.44 52.85 1wr1 n ALA 46 Cb 0.57 -1.13 -0.02 0.00 0.00 0.00 0.00 19.45 18.87 1wr1 n ALA 46 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1wr1 n GLY 47 N -2.13 0.70 3.98 0.00 0.00 -1.26 -5.03 105.19 101.46 1wr1 n GLY 47 Ca -0.21 -0.22 -0.18 0.00 0.00 0.00 0.00 46.02 45.42 1wr1 n GLY 47 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1wr1 s LYS 48 N -1.97 2.82 -0.33 1.61 -0.14 0.07 -5.11 119.74 116.69 1wr1 s LYS 48 Ca 0.00 -1.26 0.04 0.00 -1.36 0.00 0.00 55.97 53.39 1wr1 s LYS 48 Cb 0.00 -2.70 0.09 0.00 -1.68 0.00 0.00 37.83 33.54 1wr1 s LYS 48 CO 0.00 -0.21 0.03 -1.14 -0.76 0.00 0.00 175.35 173.27 1wr1 s GLN 49 N -4.29 1.62 0.18 1.68 0.74 -1.26 -3.28 119.66 115.04 1wr1 s GLN 49 Ca 0.52 -1.79 -0.31 0.00 0.05 0.00 0.00 55.36 53.84 1wr1 s GLN 49 Cb -0.09 -3.17 -0.09 0.00 1.10 0.00 0.00 33.01 30.77 1wr1 s GLN 49 CO 0.32 -0.88 1.40 -0.51 -0.55 0.00 0.00 175.29 175.06 1wr1 s LEU 50 N 0.94 4.39 0.18 3.68 1.43 -0.16 -5.00 118.68 124.14 1wr1 s LEU 50 Ca 0.08 2.46 -0.17 0.00 -1.03 0.00 0.00 54.13 55.46 1wr1 s LEU 50 Cb -0.19 -3.60 -0.08 0.00 0.03 0.00 0.00 46.19 42.35 1wr1 s LEU 50 CO -0.07 -0.64 0.64 -0.70 0.23 0.00 0.00 176.35 175.80 1wr1 s GLU 51 N 0.41 4.13 0.26 1.70 2.12 -1.26 -4.41 118.70 121.65 1wr1 s GLU 51 Ca 0.62 0.69 -0.04 0.00 0.36 0.00 0.00 54.97 56.60 1wr1 s GLU 51 Cb -0.39 -2.92 0.35 0.00 0.26 0.00 0.00 34.13 31.43 1wr1 s GLU 51 CO 0.36 0.44 1.92 -0.44 -0.54 0.00 0.00 175.26 177.00 1wr1 h ASP 52 N 3.54 1.08 0.36 -1.70 3.32 -1.95 -2.53 116.42 118.53 1wr1 h ASP 52 Ca -0.48 -0.01 0.00 0.00 0.02 0.00 0.00 57.03 56.55 1wr1 h ASP 52 Cb 1.19 -0.25 0.00 0.00 0.22 0.00 0.00 39.33 40.49 1wr1 h ASP 52 CO 0.65 0.75 0.00 0.61 -1.72 0.00 0.00 179.24 179.53 1wr1 n GLY 53 N -1.38 -1.14 3.90 2.75 0.00 -1.26 -2.46 105.19 105.60 1wr1 n GLY 53 Ca 0.13 -0.15 -0.29 0.00 0.00 0.00 0.00 46.02 45.70 1wr1 n GLY 53 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1wr1 s ARG 54 N -2.38 2.30 0.44 1.61 1.81 -0.95 -4.90 118.95 116.88 1wr1 s ARG 54 Ca 0.33 0.22 0.07 0.00 -1.72 0.00 0.00 55.73 54.64 1wr1 s ARG 54 Cb 0.20 -1.99 -0.01 0.00 -0.45 0.00 0.00 34.95 32.70 1wr1 s ARG 54 CO 0.41 -1.37 0.39 0.95 -0.68 0.00 0.00 175.30 175.00 1wr1 s THR 55 N -3.48 2.45 0.14 0.02 -4.23 -1.26 -1.02 115.64 108.26 1wr1 s THR 55 Ca 0.60 -1.37 -0.17 0.00 -1.18 0.00 0.00 61.69 59.57 1wr1 s THR 55 Cb -0.11 -2.82 -0.01 0.00 1.34 0.00 0.00 72.50 70.90 1wr1 s THR 55 CO 0.50 0.00 1.78 -0.07 -0.54 0.00 0.00 174.62 176.29 1wr1 h LEU 56 N 0.96 0.26 -1.95 4.79 -0.00 -1.50 -2.88 115.31 114.99 1wr1 h LEU 56 Ca -0.40 0.01 0.08 0.00 -0.00 0.00 0.00 57.88 57.57 1wr1 h LEU 56 Cb 1.27 -0.04 -0.01 0.00 -0.00 0.00 0.00 40.66 41.88 1wr1 h LEU 56 CO 0.57 0.19 0.22 -1.28 -0.00 0.00 0.00 178.44 178.14 1wr1 h SER 57 N 0.35 0.05 -0.73 -0.43 0.87 -1.46 -1.77 113.55 110.42 1wr1 h SER 57 Ca 0.13 0.00 0.06 0.00 -1.23 0.00 0.00 61.79 60.75 1wr1 h SER 57 Cb 0.03 -0.01 -0.05 0.00 -0.44 0.00 0.00 62.40 61.93 1wr1 h SER 57 CO -0.08 0.03 0.48 -0.78 -0.53 0.00 0.00 176.83 175.95 1wr1 h ASP 58 N 0.06 0.68 -0.59 6.23 3.58 -1.79 -1.23 116.42 123.35 1wr1 h ASP 58 Ca 0.14 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.60 1wr1 h ASP 58 Cb 0.50 -0.14 0.00 0.00 1.72 0.00 0.00 39.33 41.41 1wr1 h ASP 58 CO -0.01 0.44 0.00 -1.22 -2.88 0.00 0.00 179.24 175.57 1wr1 n TYR 59 N -4.48 1.28 -2.45 0.28 4.01 -0.98 -4.96 117.16 109.87 1wr1 n TYR 59 Ca 0.11 -0.61 -0.18 0.00 -0.16 0.00 0.00 57.90 57.05 1wr1 n TYR 59 Cb 0.22 -0.21 -0.01 0.00 -0.31 0.00 0.00 39.34 39.04 1wr1 n TYR 59 CO 0.00 0.00 0.00 -1.71 -0.46 0.00 0.00 176.86 174.69 1wr1 n ASN 60 N 0.95 -5.33 -4.68 7.72 5.15 -0.47 -4.94 115.26 113.68 1wr1 n ASN 60 Ca 0.24 0.03 -0.46 0.00 -0.60 0.00 0.00 54.58 53.78 1wr1 n ASN 60 Cb 0.82 -4.45 -0.04 0.00 -0.53 0.00 0.00 39.78 35.58 1wr1 n ASN 60 CO 0.00 0.00 0.00 -0.38 1.40 0.00 0.00 177.26 178.28 1wr1 n ILE 61 N -3.85 0.51 -2.70 -1.44 2.08 -0.70 -4.97 119.36 108.28 1wr1 n ILE 61 Ca -0.21 -0.09 -0.21 0.00 0.56 0.00 0.00 62.75 62.80 1wr1 n ILE 61 Cb 0.66 -1.92 0.04 0.00 -0.75 0.00 0.00 39.64 37.67 1wr1 n ILE 61 CO 0.00 0.00 0.00 -1.10 0.56 0.00 0.00 176.55 176.01 1wr1 s GLN 62 N 3.55 2.50 0.68 0.38 -1.52 -1.26 -4.56 119.66 119.42 1wr1 s GLN 62 Ca 0.89 -0.91 -0.17 0.00 -1.95 0.00 0.00 55.36 53.23 1wr1 s GLN 62 Cb -0.63 -2.52 0.01 0.00 -0.22 0.00 0.00 33.01 29.65 1wr1 s GLN 62 CO 0.47 -0.72 1.24 -1.59 -0.25 0.00 0.00 175.29 174.44 1wr1 s LYS 63 N -4.73 2.39 -1.35 2.91 0.00 -1.26 -3.08 119.74 114.62 1wr1 s LYS 63 Ca 0.58 1.90 0.00 0.00 0.00 0.00 0.00 55.97 58.45 1wr1 s LYS 63 Cb -0.10 -1.85 0.00 0.00 0.00 0.00 0.00 37.83 35.89 1wr1 s LYS 63 CO 0.38 -1.68 0.00 0.39 0.00 0.00 0.00 175.35 174.44 1wr1 n GLU 64 N -2.27 -1.37 -2.01 1.78 1.02 0.54 -4.97 120.64 113.36 1wr1 n GLU 64 Ca 0.14 0.78 -0.36 0.00 -0.02 0.00 0.00 57.16 57.71 1wr1 n GLU 64 Cb 0.49 -5.00 0.03 0.00 -0.02 0.00 0.00 31.44 26.94 1wr1 n GLU 64 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 1wr1 s SER 65 N -2.11 5.20 -0.59 1.62 0.15 -1.18 -4.70 113.70 112.10 1wr1 s SER 65 Ca 0.00 2.40 0.00 0.00 0.70 0.00 0.00 55.95 59.05 1wr1 s SER 65 Cb 0.00 -2.60 0.15 0.00 -1.71 0.00 0.00 66.02 61.86 1wr1 s SER 65 CO 0.00 -1.58 0.37 0.42 1.20 0.00 0.00 173.24 173.65 1wr1 s THR 66 N -1.58 3.21 0.60 6.45 -4.23 -1.26 -0.53 115.64 118.30 1wr1 s THR 66 Ca 0.77 -3.20 0.05 0.00 -1.18 0.00 0.00 61.69 58.13 1wr1 s THR 66 Cb -0.31 -3.14 0.08 0.00 1.34 0.00 0.00 72.50 70.48 1wr1 s THR 66 CO 0.33 -0.85 0.83 -0.76 -0.54 0.00 0.00 174.62 173.63 1wr1 s LEU 67 N -0.26 3.16 0.20 4.79 2.01 -0.15 -4.97 118.68 123.46 1wr1 s LEU 67 Ca 0.18 -0.51 0.10 0.00 0.01 0.00 0.00 54.13 53.90 1wr1 s LEU 67 Cb -0.22 -2.06 -0.04 0.00 0.01 0.00 0.00 46.19 43.87 1wr1 s LEU 67 CO -0.02 -1.42 -0.19 -1.00 1.01 0.00 0.00 176.35 174.73 1wr1 s HIS 68 N -2.80 1.97 0.09 0.29 3.76 -0.80 -0.53 115.29 117.27 1wr1 s HIS 68 Ca 0.62 -0.44 0.09 0.00 -0.15 0.00 0.00 55.06 55.18 1wr1 s HIS 68 Cb -0.07 -0.94 -0.03 0.00 1.11 0.00 0.00 32.58 32.65 1wr1 s HIS 68 CO 0.40 0.44 -0.24 -0.48 -0.85 0.00 0.00 174.74 174.01 1wr1 s LEU 69 N -2.95 2.26 -0.01 0.89 2.34 -0.74 -1.03 118.68 119.44 1wr1 s LEU 69 Ca 0.21 -0.66 0.03 0.00 0.06 0.00 0.00 54.13 53.76 1wr1 s LEU 69 Cb -0.05 -1.07 -0.00 0.00 -0.56 0.00 0.00 46.19 44.50 1wr1 s LEU 69 CO 0.09 0.15 -0.09 0.54 -1.06 0.00 0.00 176.35 175.98 1wr1 s VAL 70 N -1.00 0.71 -0.00 1.48 0.11 -0.17 -4.09 120.40 117.43 1wr1 s VAL 70 Ca 0.10 -0.37 -0.01 0.00 -2.93 0.00 0.00 61.98 58.77 1wr1 s VAL 70 Cb -0.10 -0.60 -0.04 0.00 -1.53 0.00 0.00 36.38 34.11 1wr1 s VAL 70 CO 0.04 0.21 0.10 -0.76 -3.33 0.00 0.00 175.10 171.35 1wr1 s LEU 71 N -0.11 3.98 0.05 2.54 2.01 -1.26 -0.29 118.68 125.60 1wr1 s LEU 71 Ca 0.02 0.18 -0.18 0.00 0.01 0.00 0.00 54.13 54.16 1wr1 s LEU 71 Cb -0.05 -2.33 -0.08 0.00 0.01 0.00 0.00 46.19 43.74 1wr1 s LEU 71 CO -0.00 0.27 1.28 0.03 1.01 0.00 0.00 176.35 178.93 1wr1 h ARG 72 N 4.03 -0.41 0.00 1.70 3.08 -1.45 -3.11 114.38 118.22 1wr1 h ARG 72 Ca -0.49 0.03 -0.00 0.00 0.07 0.00 0.00 59.98 59.58 1wr1 h ARG 72 Cb 1.18 0.09 -0.00 0.00 0.08 0.00 0.00 29.97 31.33 1wr1 h ARG 72 CO 0.63 -0.27 -0.02 1.37 -1.07 0.00 0.00 179.97 180.62 1wr1 h LEU 73 N -0.43 0.00 -1.04 3.04 -0.00 -1.97 -1.73 115.31 113.19 1wr1 h LEU 73 Ca -0.01 0.00 -0.06 0.00 -0.00 0.00 0.00 57.88 57.80 1wr1 h LEU 73 Cb 0.40 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 41.05 1wr1 h LEU 73 CO -0.10 0.02 -0.31 -0.09 -0.00 0.00 0.00 178.44 177.96 1wr1 h ARG 74 N 0.00 0.00 -0.00 0.17 9.65 -1.94 -3.18 114.38 119.08 1wr1 h ARG 74 Ca -0.00 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 58.88 1wr1 h ARG 74 Cb 0.05 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 28.63 1wr1 h ARG 74 CO 0.00 0.31 -0.03 0.41 2.80 0.00 0.00 179.97 183.46 1wr1 n GLY 75 N 0.16 -0.90 0.19 2.80 0.00 -0.65 -5.04 105.19 101.74 1wr1 n GLY 75 Ca -0.00 -0.24 0.15 0.00 0.00 0.00 0.00 46.02 45.93 1wr1 n GLY 75 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93