#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 1.16 0.18 3.17 -2.07 -1.26 -2.22 119.66 118.61 1wr1 s GLN 2 Ca 0.00 -1.54 -0.07 0.00 -1.82 0.00 0.00 55.36 51.93 1wr1 s GLN 2 Cb 0.00 -0.54 -0.02 0.00 -1.09 0.00 0.00 33.01 31.37 1wr1 s GLN 2 CO 0.00 -0.03 0.25 0.96 -1.32 0.00 0.00 175.29 175.15 1wr1 s ILE 3 N -3.43 0.05 0.10 3.63 -5.25 -0.49 -0.10 121.20 115.71 1wr1 s ILE 3 Ca 0.22 -1.59 0.08 0.00 -0.99 0.00 0.00 60.65 58.37 1wr1 s ILE 3 Cb 0.04 -2.04 -0.03 0.00 2.95 0.00 0.00 42.46 43.38 1wr1 s ILE 3 CO 0.04 -0.23 -0.19 -0.36 -1.79 0.00 0.00 174.94 172.40 1wr1 s PHE 4 N -4.02 1.67 -0.08 1.37 0.40 0.26 -0.54 117.98 117.04 1wr1 s PHE 4 Ca 0.23 -0.43 -0.02 0.00 -0.60 0.00 0.00 56.93 56.10 1wr1 s PHE 4 Cb 0.04 -0.91 0.03 0.00 0.51 0.00 0.00 43.02 42.69 1wr1 s PHE 4 CO 0.04 0.18 0.04 0.08 0.70 0.00 0.00 175.22 176.26 1wr1 s VAL 5 N -1.27 0.14 -0.23 -0.44 1.01 -0.17 -1.03 120.40 118.41 1wr1 s VAL 5 Ca 0.05 0.18 -0.03 0.00 0.00 0.00 0.00 61.98 62.18 1wr1 s VAL 5 Cb -0.10 -0.41 0.00 0.00 0.00 0.00 0.00 36.38 35.88 1wr1 s VAL 5 CO 0.04 0.15 -0.04 -0.75 0.00 0.00 0.00 175.10 174.49 1wr1 s LYS 6 N 2.06 3.18 1.12 2.72 2.36 0.16 -0.32 119.74 131.03 1wr1 s LYS 6 Ca 0.04 -0.75 -0.12 0.00 -2.55 0.00 0.00 55.97 52.59 1wr1 s LYS 6 Cb -0.13 -3.01 0.26 0.00 -1.05 0.00 0.00 37.83 33.90 1wr1 s LYS 6 CO -0.05 -0.28 1.05 0.95 1.55 0.00 0.00 175.35 178.57 1wr1 s THR 7 N 1.43 2.05 0.18 3.43 -4.23 -0.12 -2.17 115.64 116.21 1wr1 s THR 7 Ca 0.04 0.01 -0.05 0.00 -1.18 0.00 0.00 61.69 60.51 1wr1 s THR 7 Cb -0.15 -2.12 -0.04 0.00 1.34 0.00 0.00 72.50 71.52 1wr1 s THR 7 CO -0.04 -0.02 1.51 -0.07 -0.54 0.00 0.00 174.62 175.47 1wr1 h LEU 8 N -2.48 0.73 -0.97 4.79 3.38 -1.90 -3.27 115.31 115.60 1wr1 h LEU 8 Ca -0.59 -0.36 0.03 0.00 0.09 0.00 0.00 57.88 57.04 1wr1 h LEU 8 Cb 1.33 -0.21 -0.05 0.00 0.09 0.00 0.00 40.66 41.82 1wr1 h LEU 8 CO 0.50 1.09 0.64 0.74 0.09 0.00 0.00 178.44 181.50 1wr1 h THR 9 N 0.53 1.20 0.00 0.22 2.02 -1.94 -3.47 112.91 111.48 1wr1 h THR 9 Ca 0.03 -0.43 0.00 0.00 0.77 0.00 0.00 66.41 66.77 1wr1 h THR 9 Cb 1.03 -0.18 0.00 0.00 -1.74 0.00 0.00 68.15 67.26 1wr1 h THR 9 CO 0.10 0.23 0.00 0.61 0.37 0.00 0.00 175.52 176.83 1wr1 n GLY 10 N -1.37 0.48 3.75 2.16 0.00 -1.23 -5.14 105.19 103.85 1wr1 n GLY 10 Ca 0.12 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.73 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 4.48 -0.26 1.61 2.47 -1.26 -4.86 119.74 121.92 1wr1 s LYS 11 Ca 0.00 1.97 -0.03 0.00 -1.56 0.00 0.00 55.97 56.35 1wr1 s LYS 11 Cb 0.00 -3.18 0.02 0.00 -1.46 0.00 0.00 37.83 33.21 1wr1 s LYS 11 CO 0.00 -0.06 -0.03 0.99 0.16 0.00 0.00 175.35 176.41 1wr1 s THR 12 N -0.58 3.09 0.43 3.43 2.01 -1.26 -0.94 115.64 121.81 1wr1 s THR 12 Ca 0.50 -0.96 -0.11 0.00 0.31 0.00 0.00 61.69 61.43 1wr1 s THR 12 Cb -0.35 -2.58 -0.06 0.00 0.01 0.00 0.00 72.50 69.52 1wr1 s THR 12 CO 0.42 0.17 0.80 -0.63 -0.69 0.00 0.00 174.62 174.69 1wr1 s ILE 13 N 1.36 4.75 -0.03 1.82 -1.09 0.56 -4.94 121.20 123.63 1wr1 s ILE 13 Ca 0.01 0.70 0.02 0.00 -2.23 0.00 0.00 60.65 59.14 1wr1 s ILE 13 Cb -0.17 -3.74 0.01 0.00 -1.58 0.00 0.00 42.46 36.98 1wr1 s ILE 13 CO -0.03 -0.56 -0.07 -0.89 -1.23 0.00 0.00 174.94 172.16 1wr1 s THR 14 N -2.43 0.65 0.11 2.92 2.01 -1.26 -0.99 115.64 116.64 1wr1 s THR 14 Ca 0.52 -0.27 0.03 0.00 0.31 0.00 0.00 61.69 62.29 1wr1 s THR 14 Cb -0.10 -0.60 -0.04 0.00 0.01 0.00 0.00 72.50 71.77 1wr1 s THR 14 CO 0.32 0.22 -0.09 -0.76 -0.69 0.00 0.00 174.62 173.61 1wr1 s LEU 15 N 0.34 2.45 -0.44 4.42 1.43 0.30 -4.99 118.68 122.19 1wr1 s LEU 15 Ca -0.05 -0.88 -0.01 0.00 -1.03 0.00 0.00 54.13 52.16 1wr1 s LEU 15 Cb -0.09 -0.27 0.12 0.00 0.03 0.00 0.00 46.19 45.98 1wr1 s LEU 15 CO 0.00 -0.31 0.22 -0.70 0.23 0.00 0.00 176.35 175.79 1wr1 s GLU 16 N -3.15 1.99 0.42 1.70 2.12 -1.26 -1.39 118.70 119.12 1wr1 s GLU 16 Ca 0.09 -2.02 0.03 0.00 0.36 0.00 0.00 54.97 53.43 1wr1 s GLU 16 Cb -0.00 -3.51 -0.02 0.00 0.26 0.00 0.00 34.13 30.85 1wr1 s GLU 16 CO -0.01 -1.07 0.11 0.14 -0.54 0.00 0.00 175.26 173.89 1wr1 s VAL 17 N 0.76 0.71 0.27 3.70 -7.23 -0.94 -4.94 120.40 112.73 1wr1 s VAL 17 Ca 0.11 -2.00 0.10 0.00 -1.81 0.00 0.00 61.98 58.38 1wr1 s VAL 17 Cb -0.22 -2.34 -0.04 0.00 0.56 0.00 0.00 36.38 34.34 1wr1 s VAL 17 CO -0.05 0.00 -0.04 -1.61 -0.31 0.00 0.00 175.10 173.10 1wr1 s GLU 18 N -3.74 2.19 0.24 4.82 0.41 -1.26 -0.81 118.70 120.55 1wr1 s GLU 18 Ca 0.22 -1.48 0.16 0.00 -0.41 0.00 0.00 54.97 53.46 1wr1 s GLU 18 Cb 0.03 -2.09 0.88 0.00 -1.78 0.00 0.00 34.13 31.17 1wr1 s GLU 18 CO 0.13 0.35 1.50 -1.13 -0.49 0.00 0.00 175.26 175.62 1wr1 n SER 19 N -0.85 0.42 0.01 -0.19 3.41 -1.26 -1.40 113.62 113.75 1wr1 n SER 19 Ca -0.06 0.70 0.12 0.00 -0.26 0.00 0.00 58.87 59.36 1wr1 n SER 19 Cb 0.59 -0.75 0.16 0.00 -0.26 0.00 0.00 64.21 63.95 1wr1 n SER 19 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 1wr1 n SER 20 N -2.07 0.61 -4.77 4.04 7.64 -1.26 -1.42 113.62 116.39 1wr1 n SER 20 Ca -0.01 -0.35 -0.37 0.00 1.01 0.00 0.00 58.87 59.15 1wr1 n SER 20 Cb 0.03 0.43 0.00 0.00 -1.01 0.00 0.00 64.21 63.66 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 -3.18 5.91 0.55 6.43 1.01 -0.50 -4.82 116.67 122.07 1wr1 s ASP 21 Ca 0.09 2.41 -0.07 0.00 0.71 0.00 0.00 52.55 55.69 1wr1 s ASP 21 Cb 0.17 -2.61 -0.03 0.00 1.01 0.00 0.00 42.92 41.46 1wr1 s ASP 21 CO 0.74 -1.11 0.88 0.42 0.21 0.00 0.00 175.17 176.32 1wr1 s THR 22 N -1.50 4.60 0.23 -1.27 -4.23 -1.26 -2.13 115.64 110.07 1wr1 s THR 22 Ca 0.66 0.36 -0.08 0.00 -1.18 0.00 0.00 61.69 61.46 1wr1 s THR 22 Cb -0.31 -3.79 0.19 0.00 1.34 0.00 0.00 72.50 69.93 1wr1 s THR 22 CO 0.37 -0.86 1.86 0.40 -0.54 0.00 0.00 174.62 175.86 1wr1 h ILE 23 N -0.02 1.11 -0.74 2.99 1.08 -1.08 -0.42 117.51 120.42 1wr1 h ILE 23 Ca -0.46 -0.34 0.09 0.00 -0.39 0.00 0.00 64.86 63.77 1wr1 h ILE 23 Cb 1.21 0.03 -0.07 0.00 -3.07 0.00 0.00 36.82 34.92 1wr1 h ILE 23 CO 0.62 0.18 0.39 -0.78 -0.69 0.00 0.00 178.15 177.87 1wr1 h ASP 24 N 0.99 0.52 -0.01 1.72 3.58 -1.71 -1.60 116.42 119.91 1wr1 h ASP 24 Ca 0.33 0.06 -0.00 0.00 0.42 0.00 0.00 57.03 57.83 1wr1 h ASP 24 Cb 0.04 -0.04 -0.00 0.00 1.72 0.00 0.00 39.33 41.05 1wr1 h ASP 24 CO -0.12 0.30 0.00 0.78 -2.88 0.00 0.00 179.24 177.32 1wr1 h ASN 25 N 0.66 0.02 -0.06 2.28 2.35 -1.66 -2.67 115.58 116.50 1wr1 h ASN 25 Ca 0.36 -0.26 0.04 0.00 -0.55 0.00 0.00 56.30 55.89 1wr1 h ASN 25 Cb 0.36 -0.01 -0.05 0.00 0.05 0.00 0.00 38.32 38.68 1wr1 h ASN 25 CO -0.26 0.28 -0.27 0.58 -1.65 0.00 0.00 177.43 176.10 1wr1 h VAL 26 N -0.23 0.38 -0.70 2.81 2.07 -0.79 -1.25 116.25 118.52 1wr1 h VAL 26 Ca 0.00 0.00 0.15 0.00 0.82 0.00 0.00 66.70 67.68 1wr1 h VAL 26 Cb 0.26 0.38 -0.12 0.00 -1.52 0.00 0.00 31.29 30.30 1wr1 h VAL 26 CO 0.00 0.00 0.05 0.11 0.02 0.00 0.00 177.57 177.75 1wr1 h LYS 27 N -0.38 0.14 0.00 1.57 1.57 -1.35 0.05 116.57 118.18 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 0.50 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.77 1wr1 h LYS 27 CO -0.28 0.09 0.00 1.03 -0.57 0.00 0.00 179.45 179.73 1wr1 h SER 28 N 0.15 0.00 0.70 0.86 0.87 -0.93 -2.75 113.55 112.45 1wr1 h SER 28 Ca 0.38 0.00 -0.26 0.00 -1.23 0.00 0.00 61.79 60.68 1wr1 h SER 28 Cb 0.66 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 62.60 1wr1 h SER 28 CO -0.58 0.00 -1.28 0.11 -0.53 0.00 0.00 176.83 174.55 1wr1 h LYS 29 N 0.00 0.15 -0.79 2.24 1.79 0.12 -3.20 116.57 116.87 1wr1 h LYS 29 Ca 0.00 -0.25 0.09 0.00 -2.18 0.00 0.00 60.65 58.31 1wr1 h LYS 29 Cb 0.26 0.09 -0.05 0.00 -1.58 0.00 0.00 32.23 30.95 1wr1 h LYS 29 CO 0.00 1.04 0.52 0.82 -1.08 0.00 0.00 179.45 180.75 1wr1 h ILE 30 N 0.04 0.97 0.00 1.86 5.03 -1.31 -1.37 117.51 122.74 1wr1 h ILE 30 Ca -0.14 -0.26 0.00 0.00 -0.12 0.00 0.00 64.86 64.34 1wr1 h ILE 30 Cb 1.92 0.14 0.00 0.00 -3.03 0.00 0.00 36.82 35.85 1wr1 h ILE 30 CO 0.15 0.14 0.00 -0.61 -0.68 0.00 0.00 178.15 177.16 1wr1 h GLN 31 N 0.77 0.00 0.00 2.37 4.15 -1.57 -0.60 115.11 120.24 1wr1 h GLN 31 Ca 0.36 0.00 -0.08 0.00 0.77 0.00 0.00 58.65 59.70 1wr1 h GLN 31 Cb 0.38 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.06 1wr1 h GLN 31 CO -0.14 0.00 -0.46 0.22 -1.93 0.00 0.00 178.83 176.53 1wr1 h ASP 32 N 0.00 0.00 0.00 -0.69 3.58 -1.36 -3.16 116.42 114.79 1wr1 h ASP 32 Ca 0.00 0.00 -0.34 0.00 0.42 0.00 0.00 57.03 57.11 1wr1 h ASP 32 Cb 0.05 0.00 -0.05 0.00 1.72 0.00 0.00 39.33 41.05 1wr1 h ASP 32 CO 0.00 0.35 -1.86 0.29 -2.88 0.00 0.00 179.24 175.15 1wr1 n LYS 33 N -3.14 0.58 0.00 0.28 4.76 -0.30 -4.83 118.16 115.50 1wr1 n LYS 33 Ca 0.02 0.43 0.00 0.00 -2.87 0.00 0.00 58.31 55.89 1wr1 n LYS 33 Cb 0.68 -1.63 0.00 0.00 -1.84 0.00 0.00 35.03 32.24 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 -4.34 3.10 0.00 1.97 -0.58 -0.76 -5.07 120.64 114.96 1wr1 n GLU 34 Ca -0.42 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.32 1wr1 n GLU 34 Cb 0.78 -0.39 0.00 0.00 -0.57 0.00 0.00 31.44 31.26 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 0.53 0.94 3.67 0.62 0.00 -1.18 -5.00 105.19 104.77 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 3.02 -0.03 -0.61 -1.09 -1.26 -4.80 121.20 114.43 1wr1 s ILE 36 Ca 0.00 0.21 -0.30 0.00 -2.23 0.00 0.00 60.65 58.33 1wr1 s ILE 36 Cb 0.00 -3.13 -0.04 0.00 -1.58 0.00 0.00 42.46 37.70 1wr1 s ILE 36 CO 0.00 -0.01 1.26 -2.16 -1.23 0.00 0.00 174.94 172.80 1wr1 s PRO 37 N 3.79 4.34 0.00 2.79 0.04 -1.26 -3.76 135.00 140.94 1wr1 s PRO 37 Ca 0.82 1.77 0.06 0.00 0.04 0.00 0.00 61.00 63.69 1wr1 s PRO 37 Cb -0.41 -3.54 0.30 0.00 0.04 0.00 0.00 34.50 30.88 1wr1 s PRO 37 CO 0.37 -0.47 1.02 -0.35 0.04 0.00 0.00 177.00 177.61 1wr1 n PRO 38 N 5.15 0.09 0.06 0.56 -0.04 -1.26 -1.92 135.00 137.64 1wr1 n PRO 38 Ca 0.11 0.22 0.04 0.00 -0.04 0.00 0.00 63.50 63.83 1wr1 n PRO 38 Cb 0.45 -1.50 -0.05 0.00 -0.04 0.00 0.00 33.50 32.37 1wr1 n PRO 38 CO 0.00 0.00 0.00 0.22 -0.04 0.00 0.00 175.50 175.68 1wr1 h ASP 39 N 0.00 0.00 0.32 3.54 3.58 -1.97 -3.38 116.42 118.51 1wr1 h ASP 39 Ca 0.00 0.00 -0.32 0.00 0.42 0.00 0.00 57.03 57.13 1wr1 h ASP 39 Cb 0.05 0.00 -0.04 0.00 1.72 0.00 0.00 39.33 41.06 1wr1 h ASP 39 CO 0.00 0.38 -1.85 0.00 -2.88 0.00 0.00 179.24 174.88 1wr1 n GLN 40 N -2.84 0.69 -2.88 0.28 3.00 -0.81 -4.98 117.38 109.83 1wr1 n GLN 40 Ca -0.06 0.27 -0.32 0.00 -0.01 0.00 0.00 57.00 56.89 1wr1 n GLN 40 Cb 0.73 -1.75 -0.05 0.00 0.00 0.00 0.00 30.24 29.18 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 -2.58 3.95 0.22 -1.09 -2.07 -1.19 -1.45 119.66 115.45 1wr1 s GLN 41 Ca -0.12 0.71 0.09 0.00 -1.82 0.00 0.00 55.36 54.21 1wr1 s GLN 41 Cb 0.07 -2.34 -0.05 0.00 -1.09 0.00 0.00 33.01 29.61 1wr1 s GLN 41 CO 0.80 -0.00 -0.17 1.03 -1.32 0.00 0.00 175.29 175.63 1wr1 s ARG 42 N -3.48 1.43 0.17 9.60 0.52 0.54 -4.96 118.95 122.77 1wr1 s ARG 42 Ca 0.55 -1.61 0.11 0.00 -0.52 0.00 0.00 55.73 54.26 1wr1 s ARG 42 Cb -0.10 -1.36 -0.04 0.00 0.52 0.00 0.00 34.95 33.97 1wr1 s ARG 42 CO 0.24 0.25 -0.25 -0.51 0.02 0.00 0.00 175.30 175.04 1wr1 s LEU 43 N -3.26 2.39 -0.01 2.53 1.43 -1.26 -1.03 118.68 119.47 1wr1 s LEU 43 Ca 0.24 -0.82 0.01 0.00 -1.03 0.00 0.00 54.13 52.53 1wr1 s LEU 43 Cb -0.03 -1.19 0.00 0.00 0.03 0.00 0.00 46.19 45.00 1wr1 s LEU 43 CO 0.09 0.14 -0.05 -0.63 0.23 0.00 0.00 176.35 176.14 1wr1 s ILE 44 N -1.43 0.40 -0.02 -0.59 -1.09 -0.67 -1.21 121.20 116.58 1wr1 s ILE 44 Ca 0.18 -0.18 -0.18 0.00 -2.23 0.00 0.00 60.65 58.24 1wr1 s ILE 44 Cb -0.09 -0.36 0.03 0.00 -1.58 0.00 0.00 42.46 40.46 1wr1 s ILE 44 CO 0.08 0.13 0.38 0.12 -1.23 0.00 0.00 174.94 174.42 1wr1 s PHE 45 N 0.10 -0.26 -0.98 3.97 5.36 -0.97 -3.01 117.98 122.18 1wr1 s PHE 45 Ca -0.01 0.41 -0.06 0.00 -0.96 0.00 0.00 56.93 56.31 1wr1 s PHE 45 Cb -0.04 0.15 0.05 0.00 -0.34 0.00 0.00 43.02 42.84 1wr1 s PHE 45 CO -0.00 -0.43 0.26 0.00 -1.46 0.00 0.00 175.22 173.58 1wr1 n ALA 46 N 1.18 -0.99 -1.18 11.12 0.00 -1.26 -1.08 120.51 128.30 1wr1 n ALA 46 Ca -0.21 0.05 -0.06 0.00 0.00 0.00 0.00 53.44 53.21 1wr1 n ALA 46 Cb 0.56 -1.91 -0.03 0.00 0.00 0.00 0.00 19.45 18.08 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 -0.91 0.84 3.48 0.00 0.00 -1.26 -5.04 105.19 102.30 1wr1 n GLY 47 Ca -0.04 -0.44 -0.31 0.00 0.00 0.00 0.00 46.02 45.23 1wr1 n GLY 47 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1wr1 s LYS 48 N -2.19 2.26 -0.10 1.61 2.47 -0.24 -5.13 119.74 118.42 1wr1 s LYS 48 Ca 0.00 -0.87 -0.29 0.00 -1.56 0.00 0.00 55.97 53.25 1wr1 s LYS 48 Cb 0.00 -2.28 -0.01 0.00 -1.46 0.00 0.00 37.83 34.07 1wr1 s LYS 48 CO 0.00 0.57 0.98 -1.14 0.16 0.00 0.00 175.35 175.92 1wr1 s GLN 49 N -1.25 4.42 -0.08 4.03 0.74 -1.26 -2.28 119.66 123.97 1wr1 s GLN 49 Ca 0.14 1.34 -0.26 0.00 0.05 0.00 0.00 55.36 56.64 1wr1 s GLN 49 Cb -0.11 -3.54 -0.03 0.00 1.10 0.00 0.00 33.01 30.44 1wr1 s GLN 49 CO 0.04 -0.29 0.80 -0.51 -0.55 0.00 0.00 175.29 174.79 1wr1 s LEU 50 N 1.93 4.29 0.13 3.68 1.02 -0.35 -5.00 118.68 124.37 1wr1 s LEU 50 Ca 0.47 1.30 -0.17 0.00 0.02 0.00 0.00 54.13 55.75 1wr1 s LEU 50 Cb -0.18 -3.24 -0.07 0.00 0.02 0.00 0.00 46.19 42.72 1wr1 s LEU 50 CO 0.18 -0.23 0.58 -0.70 0.02 0.00 0.00 176.35 176.20 1wr1 s GLU 51 N 1.22 4.10 0.27 1.70 2.12 -1.26 -4.49 118.70 122.35 1wr1 s GLU 51 Ca 0.41 0.63 -0.03 0.00 0.36 0.00 0.00 54.97 56.34 1wr1 s GLU 51 Cb -0.18 -3.04 0.37 0.00 0.26 0.00 0.00 34.13 31.54 1wr1 s GLU 51 CO 0.19 0.53 1.92 -0.44 -0.54 0.00 0.00 175.26 176.92 1wr1 h ASP 52 N 3.92 1.05 0.41 -1.70 3.32 -1.97 -2.56 116.42 118.89 1wr1 h ASP 52 Ca -0.49 -0.01 0.00 0.00 0.02 0.00 0.00 57.03 56.55 1wr1 h ASP 52 Cb 1.20 -0.25 0.00 0.00 0.22 0.00 0.00 39.33 40.51 1wr1 h ASP 52 CO 0.65 0.73 0.00 0.61 -1.72 0.00 0.00 179.24 179.51 1wr1 n GLY 53 N -1.38 -1.19 3.89 2.75 0.00 -1.26 -2.18 105.19 105.82 1wr1 n GLY 53 Ca 0.13 -0.15 -0.30 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 -2.42 2.64 0.45 1.61 1.81 -0.97 -4.90 118.95 117.18 1wr1 s ARG 54 Ca 0.33 0.35 0.08 0.00 -1.72 0.00 0.00 55.73 54.77 1wr1 s ARG 54 Cb 0.20 -2.02 0.02 0.00 -0.45 0.00 0.00 34.95 32.70 1wr1 s ARG 54 CO 0.43 -1.15 0.57 0.95 -0.68 0.00 0.00 175.30 175.41 1wr1 s THR 55 N -3.39 2.73 0.10 0.02 -4.23 -1.26 -0.94 115.64 108.67 1wr1 s THR 55 Ca 0.59 -1.08 -0.19 0.00 -1.18 0.00 0.00 61.69 59.83 1wr1 s THR 55 Cb -0.11 -2.81 -0.07 0.00 1.34 0.00 0.00 72.50 70.86 1wr1 s THR 55 CO 0.51 0.00 1.64 -0.07 -0.54 0.00 0.00 174.62 176.16 1wr1 h LEU 56 N 0.63 0.35 -2.21 4.79 3.38 -1.48 -3.00 115.31 117.77 1wr1 h LEU 56 Ca -0.38 -0.17 0.05 0.00 0.09 0.00 0.00 57.88 57.47 1wr1 h LEU 56 Cb 1.28 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 41.93 1wr1 h LEU 56 CO 0.47 0.43 0.16 0.77 0.09 0.00 0.00 178.44 180.36 1wr1 h SER 57 N 0.26 0.00 -0.72 -0.43 4.64 -1.46 -1.54 113.55 114.29 1wr1 h SER 57 Ca 0.08 0.00 0.01 0.00 -0.47 0.00 0.00 61.79 61.41 1wr1 h SER 57 Cb 0.19 0.00 -0.04 0.00 -0.31 0.00 0.00 62.40 62.24 1wr1 h SER 57 CO -0.01 0.00 0.48 -0.78 -0.87 0.00 0.00 176.83 175.65 1wr1 h ASP 58 N 0.00 0.83 -0.62 4.97 3.58 -1.81 -1.82 116.42 121.56 1wr1 h ASP 58 Ca 0.08 -0.02 0.00 0.00 0.42 0.00 0.00 57.03 57.51 1wr1 h ASP 58 Cb 0.40 -0.21 0.00 0.00 1.72 0.00 0.00 39.33 41.24 1wr1 h ASP 58 CO -0.00 0.60 0.00 -1.22 -2.88 0.00 0.00 179.24 175.74 1wr1 n TYR 59 N -4.43 1.43 -2.09 0.28 4.01 -0.84 -4.94 117.16 110.59 1wr1 n TYR 59 Ca 0.08 -0.57 -0.19 0.00 -0.16 0.00 0.00 57.90 57.06 1wr1 n TYR 59 Cb 0.03 -0.24 -0.04 0.00 -0.31 0.00 0.00 39.34 38.79 1wr1 n TYR 59 CO 0.00 0.00 0.00 0.09 -0.46 0.00 0.00 176.86 176.49 1wr1 n ASN 60 N 1.06 -5.21 -4.68 7.72 3.02 -0.68 -4.94 115.26 111.55 1wr1 n ASN 60 Ca 0.24 0.20 -0.45 0.00 -0.03 0.00 0.00 54.58 54.54 1wr1 n ASN 60 Cb 0.86 -4.46 -0.04 0.00 -0.61 0.00 0.00 39.78 35.53 1wr1 n ASN 60 CO 0.00 0.00 0.00 -0.38 -2.62 0.00 0.00 177.26 174.26 1wr1 n ILE 61 N -3.24 0.51 -2.81 2.41 2.08 -0.64 -4.95 119.36 112.71 1wr1 n ILE 61 Ca -0.21 -0.09 -0.20 0.00 0.56 0.00 0.00 62.75 62.81 1wr1 n ILE 61 Cb 0.65 -2.02 0.06 0.00 -0.75 0.00 0.00 39.64 37.57 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 3.44 2.30 0.87 0.38 -1.52 -1.26 -4.47 119.66 119.39 1wr1 s GLN 62 Ca 0.87 -1.21 -0.11 0.00 -1.95 0.00 0.00 55.36 52.96 1wr1 s GLN 62 Cb -0.56 -2.54 0.12 0.00 -0.22 0.00 0.00 33.01 29.80 1wr1 s GLN 62 CO 0.44 -0.87 1.16 -1.59 -0.25 0.00 0.00 175.29 174.18 1wr1 s LYS 63 N -4.76 1.27 -1.07 2.91 0.00 -1.26 -3.37 119.74 113.47 1wr1 s LYS 63 Ca 0.61 1.60 0.00 0.00 0.00 0.00 0.00 55.97 58.18 1wr1 s LYS 63 Cb -0.08 -1.75 0.00 0.00 0.00 0.00 0.00 37.83 36.00 1wr1 s LYS 63 CO 0.39 -2.45 0.00 -0.85 0.00 0.00 0.00 175.35 172.44 1wr1 n GLU 64 N -3.90 -1.31 -1.94 1.78 0.28 0.86 -4.96 120.64 111.46 1wr1 n GLU 64 Ca 0.12 0.59 -0.37 0.00 -0.16 0.00 0.00 57.16 57.35 1wr1 n GLU 64 Cb 0.52 -4.81 0.03 0.00 1.43 0.00 0.00 31.44 28.61 1wr1 n GLU 64 CO 0.00 0.00 0.00 -1.12 -0.16 0.00 0.00 177.13 175.85 1wr1 s SER 65 N -1.88 5.32 -0.62 -1.84 0.01 -1.22 -4.76 113.70 108.73 1wr1 s SER 65 Ca 0.00 2.54 -0.00 0.00 1.31 0.00 0.00 55.95 59.80 1wr1 s SER 65 Cb 0.00 -2.62 0.16 0.00 0.21 0.00 0.00 66.02 63.77 1wr1 s SER 65 CO 0.00 -1.51 0.41 0.42 0.41 0.00 0.00 173.24 172.97 1wr1 s THR 66 N -1.45 3.40 0.65 1.44 -4.23 -1.26 -0.57 115.64 113.62 1wr1 s THR 66 Ca 0.73 -3.19 0.04 0.00 -1.18 0.00 0.00 61.69 58.09 1wr1 s THR 66 Cb -0.35 -3.24 0.11 0.00 1.34 0.00 0.00 72.50 70.36 1wr1 s THR 66 CO 0.40 -0.88 0.90 -0.76 -0.54 0.00 0.00 174.62 173.74 1wr1 s LEU 67 N -0.29 3.04 0.13 4.79 2.01 -0.20 -4.97 118.68 123.19 1wr1 s LEU 67 Ca 0.18 -0.61 0.08 0.00 0.01 0.00 0.00 54.13 53.78 1wr1 s LEU 67 Cb -0.21 -1.78 -0.04 0.00 0.01 0.00 0.00 46.19 44.17 1wr1 s LEU 67 CO -0.03 -1.63 -0.18 -1.00 1.01 0.00 0.00 176.35 174.52 1wr1 s HIS 68 N -2.92 1.72 0.10 0.29 3.76 -1.16 -0.67 115.29 116.41 1wr1 s HIS 68 Ca 0.64 -0.47 0.10 0.00 -0.15 0.00 0.00 55.06 55.18 1wr1 s HIS 68 Cb -0.05 -0.89 -0.04 0.00 1.11 0.00 0.00 32.58 32.71 1wr1 s HIS 68 CO 0.42 0.25 -0.24 -0.48 -0.85 0.00 0.00 174.74 173.84 1wr1 s LEU 69 N -2.36 2.42 -0.13 0.89 2.34 -0.92 -1.67 118.68 119.24 1wr1 s LEU 69 Ca 0.11 -0.62 -0.01 0.00 0.06 0.00 0.00 54.13 53.66 1wr1 s LEU 69 Cb -0.07 -1.35 0.04 0.00 -0.56 0.00 0.00 46.19 44.24 1wr1 s LEU 69 CO 0.05 0.21 -0.03 0.54 -1.06 0.00 0.00 176.35 176.06 1wr1 s VAL 70 N -1.00 0.80 -0.05 1.48 0.11 -0.19 -3.91 120.40 117.64 1wr1 s VAL 70 Ca 0.14 -0.32 -0.19 0.00 -2.93 0.00 0.00 61.98 58.69 1wr1 s VAL 70 Cb -0.10 -0.98 -0.05 0.00 -1.53 0.00 0.00 36.38 33.72 1wr1 s VAL 70 CO 0.06 0.18 0.51 -0.76 -3.33 0.00 0.00 175.10 171.76 1wr1 s LEU 71 N 1.78 4.38 0.65 2.54 1.43 -1.26 -0.34 118.68 127.85 1wr1 s LEU 71 Ca 0.03 0.99 0.37 0.00 -1.03 0.00 0.00 54.13 54.49 1wr1 s LEU 71 Cb -0.14 -2.77 2.06 0.00 0.03 0.00 0.00 46.19 45.37 1wr1 s LEU 71 CO -0.07 0.11 2.20 0.08 0.23 0.00 0.00 176.35 178.90 1wr1 h ARG 72 N 5.86 0.00 -0.38 1.70 0.11 -1.63 -2.20 114.38 117.84 1wr1 h ARG 72 Ca -0.45 0.00 -0.09 0.00 0.10 0.00 0.00 59.98 59.54 1wr1 h ARG 72 Cb 1.20 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 32.26 1wr1 h ARG 72 CO 0.70 0.00 -0.14 -0.07 0.10 0.00 0.00 179.97 180.56 1wr1 h LEU 73 N 0.00 0.68 -1.24 0.08 -0.00 -1.94 -3.33 115.31 109.56 1wr1 h LEU 73 Ca 0.01 -0.21 0.01 0.00 -0.00 0.00 0.00 57.88 57.70 1wr1 h LEU 73 Cb 0.26 -0.18 -0.04 0.00 -0.00 0.00 0.00 40.66 40.70 1wr1 h LEU 73 CO -0.00 0.84 0.52 0.03 -0.00 0.00 0.00 178.44 179.83 1wr1 h ARG 74 N 0.62 1.00 0.00 1.13 2.47 -1.82 -3.48 114.38 114.31 1wr1 h ARG 74 Ca 0.10 -0.06 0.00 0.00 -1.26 0.00 0.00 59.98 58.76 1wr1 h ARG 74 Cb 0.60 -0.23 0.00 0.00 -1.65 0.00 0.00 29.97 28.69 1wr1 h ARG 74 CO 0.04 0.66 0.00 0.41 0.56 0.00 0.00 179.97 181.64 1wr1 n GLY 75 N -1.42 -0.02 0.00 0.04 0.00 -1.25 -5.15 105.19 97.39 1wr1 n GLY 75 Ca 0.09 -0.96 0.00 0.00 0.00 0.00 0.00 46.02 45.15 1wr1 n GLY 75 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93