#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 1.15 0.18 2.12 -2.07 -1.26 -2.37 119.66 117.41 1wr1 s GLN 2 Ca 0.00 -1.54 -0.06 0.00 -1.82 0.00 0.00 55.36 51.93 1wr1 s GLN 2 Cb 0.00 -0.47 -0.02 0.00 -1.09 0.00 0.00 33.01 31.43 1wr1 s GLN 2 CO 0.00 -0.06 0.24 0.96 -1.32 0.00 0.00 175.29 175.11 1wr1 s ILE 3 N -3.49 0.05 0.10 3.63 -5.25 -0.53 -0.27 121.20 115.44 1wr1 s ILE 3 Ca 0.23 -1.62 0.08 0.00 -0.99 0.00 0.00 60.65 58.35 1wr1 s ILE 3 Cb 0.05 -2.07 -0.03 0.00 2.95 0.00 0.00 42.46 43.35 1wr1 s ILE 3 CO 0.04 -0.22 -0.20 -0.36 -1.79 0.00 0.00 174.94 172.40 1wr1 s PHE 4 N -4.03 1.76 -0.03 1.37 0.40 0.31 -0.65 117.98 117.10 1wr1 s PHE 4 Ca 0.24 -0.42 -0.00 0.00 -0.60 0.00 0.00 56.93 56.15 1wr1 s PHE 4 Cb 0.04 -0.96 0.03 0.00 0.51 0.00 0.00 43.02 42.64 1wr1 s PHE 4 CO 0.04 0.20 0.01 0.08 0.70 0.00 0.00 175.22 176.26 1wr1 s VAL 5 N -1.20 0.12 -0.20 -0.44 1.01 -0.29 -1.04 120.40 118.35 1wr1 s VAL 5 Ca 0.06 0.15 -0.03 0.00 0.00 0.00 0.00 61.98 62.16 1wr1 s VAL 5 Cb -0.10 -0.24 -0.01 0.00 0.00 0.00 0.00 36.38 36.03 1wr1 s VAL 5 CO 0.04 0.14 -0.06 -0.75 0.00 0.00 0.00 175.10 174.48 1wr1 s LYS 6 N 1.20 3.39 0.76 2.72 2.36 0.30 -0.25 119.74 130.22 1wr1 s LYS 6 Ca -0.07 -0.63 -0.11 0.00 -2.55 0.00 0.00 55.97 52.60 1wr1 s LYS 6 Cb -0.13 -2.93 0.05 0.00 -1.05 0.00 0.00 37.83 33.77 1wr1 s LYS 6 CO -0.02 -0.09 1.10 0.95 1.55 0.00 0.00 175.35 178.83 1wr1 s THR 7 N 1.20 3.22 0.42 3.43 -4.23 0.00 -1.07 115.64 118.61 1wr1 s THR 7 Ca 0.02 0.42 0.13 0.00 -1.18 0.00 0.00 61.69 61.09 1wr1 s THR 7 Cb -0.14 -2.88 0.16 0.00 1.34 0.00 0.00 72.50 70.97 1wr1 s THR 7 CO -0.02 -0.49 1.94 -0.07 -0.54 0.00 0.00 174.62 175.45 1wr1 h LEU 8 N -0.99 0.03 -0.45 4.79 3.38 -1.91 -2.95 115.31 117.21 1wr1 h LEU 8 Ca -0.44 -0.01 -0.06 0.00 0.09 0.00 0.00 57.88 57.46 1wr1 h LEU 8 Cb 1.24 -0.01 -0.02 0.00 0.09 0.00 0.00 40.66 41.96 1wr1 h LEU 8 CO 0.51 0.25 0.03 0.74 0.09 0.00 0.00 178.44 180.07 1wr1 h THR 9 N 0.03 1.26 0.00 0.22 2.02 -1.93 -3.48 112.91 111.02 1wr1 h THR 9 Ca 0.00 -0.98 0.00 0.00 0.77 0.00 0.00 66.41 66.20 1wr1 h THR 9 Cb 0.40 1.00 0.00 0.00 -1.74 0.00 0.00 68.15 67.81 1wr1 h THR 9 CO 0.03 0.34 0.00 0.61 0.37 0.00 0.00 175.52 176.87 1wr1 n GLY 10 N -0.44 -0.18 3.75 2.16 0.00 -1.11 -5.15 105.19 104.22 1wr1 n GLY 10 Ca 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.62 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 4.56 -0.33 1.61 2.47 -1.26 -4.85 119.74 121.94 1wr1 s LYS 11 Ca 0.00 1.16 -0.10 0.00 -1.56 0.00 0.00 55.97 55.47 1wr1 s LYS 11 Cb 0.00 -3.34 -0.00 0.00 -1.46 0.00 0.00 37.83 33.03 1wr1 s LYS 11 CO 0.00 0.35 0.18 0.99 0.16 0.00 0.00 175.35 177.03 1wr1 s THR 12 N -0.34 4.72 0.46 3.43 2.01 -1.26 -0.82 115.64 123.84 1wr1 s THR 12 Ca 0.39 -0.46 -0.06 0.00 0.31 0.00 0.00 61.69 61.87 1wr1 s THR 12 Cb -0.22 -3.45 -0.04 0.00 0.01 0.00 0.00 72.50 68.80 1wr1 s THR 12 CO 0.25 -0.00 0.76 -0.63 -0.69 0.00 0.00 174.62 174.31 1wr1 s ILE 13 N 1.62 4.91 -0.03 1.82 -1.09 0.65 -4.93 121.20 124.15 1wr1 s ILE 13 Ca 0.04 0.22 0.03 0.00 -2.23 0.00 0.00 60.65 58.71 1wr1 s ILE 13 Cb -0.17 -3.84 0.00 0.00 -1.58 0.00 0.00 42.46 36.86 1wr1 s ILE 13 CO 0.07 -0.77 -0.11 -0.89 -1.23 0.00 0.00 174.94 172.01 1wr1 s THR 14 N -2.64 0.96 0.13 2.92 2.01 -1.26 -1.14 115.64 116.61 1wr1 s THR 14 Ca 0.47 -0.47 0.04 0.00 0.31 0.00 0.00 61.69 62.05 1wr1 s THR 14 Cb -0.10 -0.84 -0.04 0.00 0.01 0.00 0.00 72.50 71.52 1wr1 s THR 14 CO 0.42 0.29 -0.10 -0.76 -0.69 0.00 0.00 174.62 173.78 1wr1 s LEU 15 N 0.11 2.48 -0.40 4.42 1.43 0.17 -5.00 118.68 121.91 1wr1 s LEU 15 Ca -0.03 -0.94 -0.00 0.00 -1.03 0.00 0.00 54.13 52.13 1wr1 s LEU 15 Cb -0.09 -0.32 0.11 0.00 0.03 0.00 0.00 46.19 45.92 1wr1 s LEU 15 CO 0.01 -0.31 0.16 -0.70 0.23 0.00 0.00 176.35 175.74 1wr1 s GLU 16 N -3.39 1.84 0.39 1.70 2.12 -1.26 -1.45 118.70 118.65 1wr1 s GLU 16 Ca 0.12 -1.90 0.04 0.00 0.36 0.00 0.00 54.97 53.59 1wr1 s GLU 16 Cb 0.01 -3.45 -0.03 0.00 0.26 0.00 0.00 34.13 30.91 1wr1 s GLU 16 CO 0.00 -1.03 0.11 0.14 -0.54 0.00 0.00 175.26 173.94 1wr1 s VAL 17 N 0.96 0.74 0.35 3.70 -7.23 -1.00 -4.98 120.40 112.94 1wr1 s VAL 17 Ca 0.10 -2.00 0.08 0.00 -1.81 0.00 0.00 61.98 58.35 1wr1 s VAL 17 Cb -0.21 -2.44 -0.05 0.00 0.56 0.00 0.00 36.38 34.24 1wr1 s VAL 17 CO -0.05 0.00 0.09 -1.61 -0.31 0.00 0.00 175.10 173.21 1wr1 s GLU 18 N -3.76 2.23 0.65 4.82 0.41 -1.26 -2.79 118.70 119.00 1wr1 s GLU 18 Ca 0.26 -1.67 0.38 0.00 -0.41 0.00 0.00 54.97 53.54 1wr1 s GLU 18 Cb 0.04 -2.05 2.13 0.00 -1.78 0.00 0.00 34.13 32.47 1wr1 s GLU 18 CO 0.14 0.10 2.24 0.77 -0.49 0.00 0.00 175.26 178.02 1wr1 h SER 19 N 1.65 0.00 -0.00 -0.19 0.02 -1.97 -2.48 113.55 110.58 1wr1 h SER 19 Ca -0.43 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.52 1wr1 h SER 19 Cb 1.25 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.79 1wr1 h SER 19 CO 0.66 0.00 -0.54 -1.20 -1.14 0.00 0.00 176.83 174.61 1wr1 n SER 20 N -3.21 1.86 -4.75 3.07 7.64 -1.26 -1.36 113.62 115.61 1wr1 n SER 20 Ca -0.02 -1.42 -0.36 0.00 1.01 0.00 0.00 58.87 58.08 1wr1 n SER 20 Cb 0.16 0.53 0.04 0.00 -1.01 0.00 0.00 64.21 63.93 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 -2.55 5.04 0.59 6.43 1.01 -0.93 -4.87 116.67 121.38 1wr1 s ASP 21 Ca 0.17 2.41 -0.10 0.00 0.71 0.00 0.00 52.55 55.75 1wr1 s ASP 21 Cb 0.18 -2.60 -0.04 0.00 1.01 0.00 0.00 42.92 41.47 1wr1 s ASP 21 CO 0.61 -1.70 0.97 0.42 0.21 0.00 0.00 175.17 175.68 1wr1 s THR 22 N -1.61 4.68 0.23 -1.27 -4.23 -1.26 -2.48 115.64 109.70 1wr1 s THR 22 Ca 0.78 0.69 -0.07 0.00 -1.18 0.00 0.00 61.69 61.90 1wr1 s THR 22 Cb -0.31 -3.84 0.18 0.00 1.34 0.00 0.00 72.50 69.87 1wr1 s THR 22 CO 0.35 -1.04 1.84 0.40 -0.54 0.00 0.00 174.62 175.62 1wr1 h ILE 23 N -0.21 1.02 -0.85 2.99 1.08 -0.96 -1.10 117.51 119.49 1wr1 h ILE 23 Ca -0.45 -0.29 0.17 0.00 -0.39 0.00 0.00 64.86 63.90 1wr1 h ILE 23 Cb 1.20 0.09 -0.11 0.00 -3.07 0.00 0.00 36.82 34.93 1wr1 h ILE 23 CO 0.62 0.16 0.40 -0.78 -0.69 0.00 0.00 178.15 177.85 1wr1 h ASP 24 N 0.86 0.41 -0.12 1.72 3.58 -1.61 -1.12 116.42 120.14 1wr1 h ASP 24 Ca 0.34 0.12 -0.02 0.00 0.42 0.00 0.00 57.03 57.89 1wr1 h ASP 24 Cb 0.16 0.07 -0.00 0.00 1.72 0.00 0.00 39.33 41.27 1wr1 h ASP 24 CO -0.17 0.12 -0.00 0.78 -2.88 0.00 0.00 179.24 177.09 1wr1 h ASN 25 N 0.51 0.20 0.16 2.28 2.35 -1.62 -2.75 115.58 116.71 1wr1 h ASN 25 Ca 0.49 -0.31 0.01 0.00 -0.55 0.00 0.00 56.30 55.94 1wr1 h ASN 25 Cb 0.80 -0.05 -0.03 0.00 0.05 0.00 0.00 38.32 39.08 1wr1 h ASN 25 CO -0.43 0.47 -0.27 0.58 -1.65 0.00 0.00 177.43 176.13 1wr1 h VAL 26 N -0.07 0.42 -0.08 2.81 2.07 -0.29 -2.19 116.25 118.91 1wr1 h VAL 26 Ca 0.03 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.54 1wr1 h VAL 26 Cb 0.36 0.42 -0.01 0.00 -1.52 0.00 0.00 31.29 30.55 1wr1 h VAL 26 CO 0.01 0.00 -0.03 0.07 0.02 0.00 0.00 177.57 177.64 1wr1 h LYS 27 N -0.50 0.11 0.00 1.57 2.10 -1.34 -0.19 116.57 118.32 1wr1 h LYS 27 Ca 0.02 -0.01 0.00 0.00 -2.00 0.00 0.00 60.65 58.66 1wr1 h LYS 27 Cb 0.51 -0.02 0.00 0.00 -0.90 0.00 0.00 32.23 31.82 1wr1 h LYS 27 CO -0.13 0.15 0.00 0.43 -2.00 0.00 0.00 179.45 177.90 1wr1 n SER 28 N -4.44 0.67 -0.02 7.07 7.64 -0.87 -3.15 113.62 120.52 1wr1 n SER 28 Ca -0.02 0.70 -0.10 0.00 1.01 0.00 0.00 58.87 60.47 1wr1 n SER 28 Cb 0.15 -0.83 -0.14 0.00 -1.01 0.00 0.00 64.21 62.38 1wr1 n SER 28 CO 0.00 0.00 0.00 0.29 -3.01 0.00 0.00 175.04 172.32 1wr1 n LYS 29 N -2.28 0.64 -0.11 1.43 4.76 -0.09 -3.80 118.16 118.72 1wr1 n LYS 29 Ca 0.01 0.29 0.15 0.00 -2.87 0.00 0.00 58.31 55.88 1wr1 n LYS 29 Cb 0.18 -1.78 0.53 0.00 -1.84 0.00 0.00 35.03 32.12 1wr1 n LYS 29 CO 0.00 0.00 0.00 0.82 -1.37 0.00 0.00 177.40 176.85 1wr1 h ILE 30 N 0.01 0.83 0.00 -0.18 5.03 -1.52 -1.24 117.51 120.44 1wr1 h ILE 30 Ca -0.31 -0.12 0.00 0.00 -0.12 0.00 0.00 64.86 64.31 1wr1 h ILE 30 Cb 2.02 0.45 0.00 0.00 -3.03 0.00 0.00 36.82 36.26 1wr1 h ILE 30 CO 0.08 0.06 0.00 -0.61 -0.68 0.00 0.00 178.15 177.00 1wr1 h GLN 31 N 0.35 0.00 0.00 2.37 4.15 -1.66 -0.03 115.11 120.30 1wr1 h GLN 31 Ca 0.31 0.00 -0.03 0.00 0.77 0.00 0.00 58.65 59.70 1wr1 h GLN 31 Cb 0.74 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.43 1wr1 h GLN 31 CO -0.08 0.00 -0.43 0.22 -1.93 0.00 0.00 178.83 176.61 1wr1 h ASP 32 N 0.00 0.00 0.00 -0.69 3.58 -1.42 -3.10 116.42 114.79 1wr1 h ASP 32 Ca 0.00 0.00 -0.32 0.00 0.42 0.00 0.00 57.03 57.13 1wr1 h ASP 32 Cb 0.05 0.00 -0.06 0.00 1.72 0.00 0.00 39.33 41.04 1wr1 h ASP 32 CO 0.00 0.14 -2.20 0.29 -2.88 0.00 0.00 179.24 174.59 1wr1 n LYS 33 N -3.01 0.70 0.00 0.28 4.76 -0.13 -4.81 118.16 115.94 1wr1 n LYS 33 Ca 0.02 0.09 0.00 0.00 -2.87 0.00 0.00 58.31 55.55 1wr1 n LYS 33 Cb 0.60 -1.43 0.00 0.00 -1.84 0.00 0.00 35.03 32.36 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 -3.01 3.10 -0.30 1.97 -0.58 -0.57 -5.06 120.64 116.19 1wr1 n GLU 34 Ca -0.35 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.39 1wr1 n GLU 34 Cb 0.93 -0.68 0.00 0.00 -0.57 0.00 0.00 31.44 31.12 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 1.06 0.84 3.67 0.62 0.00 -1.17 -5.01 105.19 105.20 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 -2.03 3.27 0.17 -0.61 -1.09 -1.26 -4.84 121.20 114.80 1wr1 s ILE 36 Ca 0.00 0.46 -0.30 0.00 -2.23 0.00 0.00 60.65 58.58 1wr1 s ILE 36 Cb 0.00 -3.29 -0.08 0.00 -1.58 0.00 0.00 42.46 37.51 1wr1 s ILE 36 CO 0.00 -0.03 1.18 -2.16 -1.23 0.00 0.00 174.94 172.70 1wr1 s PRO 37 N 3.74 4.50 0.00 2.79 0.04 -1.26 -3.67 135.00 141.15 1wr1 s PRO 37 Ca 0.78 1.84 0.07 0.00 0.04 0.00 0.00 61.00 63.73 1wr1 s PRO 37 Cb -0.38 -3.25 0.36 0.00 0.04 0.00 0.00 34.50 31.27 1wr1 s PRO 37 CO 0.34 -0.08 1.14 -0.35 0.04 0.00 0.00 177.00 178.08 1wr1 n PRO 38 N 2.60 0.08 0.06 0.56 -0.04 -1.26 -2.15 135.00 134.85 1wr1 n PRO 38 Ca 0.04 0.26 -0.03 0.00 -0.04 0.00 0.00 63.50 63.74 1wr1 n PRO 38 Cb 0.45 -1.50 -0.07 0.00 -0.04 0.00 0.00 33.50 32.34 1wr1 n PRO 38 CO 0.00 0.00 0.00 0.38 -0.04 0.00 0.00 175.50 175.84 1wr1 h ASP 39 N 0.00 0.00 0.07 3.54 2.03 -1.95 -3.37 116.42 116.73 1wr1 h ASP 39 Ca 0.00 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.30 1wr1 h ASP 39 Cb 0.09 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.59 1wr1 h ASP 39 CO 0.00 0.74 -0.90 0.00 -1.03 0.00 0.00 179.24 178.05 1wr1 n GLN 40 N -3.12 0.07 -4.13 4.15 6.02 -0.91 -4.96 117.38 114.51 1wr1 n GLN 40 Ca -0.06 -0.06 -0.22 0.00 -0.01 0.00 0.00 57.00 56.65 1wr1 n GLN 40 Cb 0.88 -1.50 -0.05 0.00 1.02 0.00 0.00 30.24 30.59 1wr1 n GLN 40 CO 0.00 0.00 0.00 1.14 -1.01 0.00 0.00 177.06 177.19 1wr1 s GLN 41 N -2.97 2.74 0.21 -1.09 -2.07 -1.20 -0.69 119.66 114.59 1wr1 s GLN 41 Ca 0.09 -1.18 0.01 0.00 -1.82 0.00 0.00 55.36 52.46 1wr1 s GLN 41 Cb 0.16 -2.45 -0.05 0.00 -1.09 0.00 0.00 33.01 29.59 1wr1 s GLN 41 CO 0.83 0.35 0.06 1.03 -1.32 0.00 0.00 175.29 176.23 1wr1 s ARG 42 N -3.82 1.23 0.16 9.60 0.52 0.01 -4.94 118.95 121.71 1wr1 s ARG 42 Ca 0.34 -1.63 0.10 0.00 -0.52 0.00 0.00 55.73 54.01 1wr1 s ARG 42 Cb -0.07 -0.17 -0.04 0.00 0.52 0.00 0.00 34.95 35.19 1wr1 s ARG 42 CO 0.24 -0.23 -0.18 -0.51 0.02 0.00 0.00 175.30 174.63 1wr1 s LEU 43 N -3.22 2.66 -0.04 2.53 1.43 -1.26 -0.93 118.68 119.85 1wr1 s LEU 43 Ca 0.31 -0.67 0.03 0.00 -1.03 0.00 0.00 54.13 52.77 1wr1 s LEU 43 Cb 0.07 -1.44 0.01 0.00 0.03 0.00 0.00 46.19 44.86 1wr1 s LEU 43 CO 0.09 0.14 -0.11 -0.63 0.23 0.00 0.00 176.35 176.06 1wr1 s ILE 44 N -1.44 1.01 -0.02 -0.59 -1.09 -0.45 -1.06 121.20 117.57 1wr1 s ILE 44 Ca 0.20 -0.45 -0.07 0.00 -2.23 0.00 0.00 60.65 58.09 1wr1 s ILE 44 Cb -0.09 -0.91 0.01 0.00 -1.58 0.00 0.00 42.46 39.89 1wr1 s ILE 44 CO 0.11 0.31 0.16 0.12 -1.23 0.00 0.00 174.94 174.41 1wr1 s PHE 45 N 0.36 -0.03 -1.33 3.97 5.36 -0.85 -2.35 117.98 123.11 1wr1 s PHE 45 Ca -0.08 0.05 -0.14 0.00 -0.96 0.00 0.00 56.93 55.80 1wr1 s PHE 45 Cb -0.12 -0.01 0.13 0.00 -0.34 0.00 0.00 43.02 42.68 1wr1 s PHE 45 CO 0.02 -0.24 0.49 0.00 -1.46 0.00 0.00 175.22 174.03 1wr1 n ALA 46 N 1.84 -1.13 -1.13 11.12 0.00 -1.26 -0.89 120.51 129.06 1wr1 n ALA 46 Ca -0.20 -0.05 -0.05 0.00 0.00 0.00 0.00 53.44 53.15 1wr1 n ALA 46 Cb 0.56 -2.41 -0.02 0.00 0.00 0.00 0.00 19.45 17.58 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 -1.05 0.72 3.24 0.00 0.00 -1.26 -5.04 105.19 101.80 1wr1 n GLY 47 Ca 0.05 -0.53 -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 -1.97 2.57 -0.24 1.61 2.47 -0.07 -5.12 119.74 119.00 1wr1 s LYS 48 Ca 0.00 -0.86 -0.29 0.00 -1.56 0.00 0.00 55.97 53.26 1wr1 s LYS 48 Cb 0.00 -2.12 -0.00 0.00 -1.46 0.00 0.00 37.83 34.25 1wr1 s LYS 48 CO 0.00 0.31 1.23 -1.14 0.16 0.00 0.00 175.35 175.91 1wr1 s GLN 49 N -0.01 4.10 0.35 4.03 0.74 -1.26 -2.01 119.66 125.59 1wr1 s GLN 49 Ca -0.07 1.40 -0.19 0.00 0.05 0.00 0.00 55.36 56.54 1wr1 s GLN 49 Cb -0.15 -3.79 -0.10 0.00 1.10 0.00 0.00 33.01 30.08 1wr1 s GLN 49 CO 0.05 -0.87 0.83 -0.51 -0.55 0.00 0.00 175.29 174.24 1wr1 s LEU 50 N 3.81 4.10 0.06 3.68 1.43 -0.23 -5.02 118.68 126.50 1wr1 s LEU 50 Ca 0.53 1.51 0.07 0.00 -1.03 0.00 0.00 54.13 55.21 1wr1 s LEU 50 Cb -0.18 -4.16 -0.03 0.00 0.03 0.00 0.00 46.19 41.85 1wr1 s LEU 50 CO 0.17 -0.21 -0.15 -0.70 0.23 0.00 0.00 176.35 175.69 1wr1 s GLU 51 N -2.79 2.10 0.26 1.70 2.56 -1.26 -4.41 118.70 116.85 1wr1 s GLU 51 Ca 0.55 -0.98 -0.02 0.00 0.00 0.00 0.00 54.97 54.52 1wr1 s GLU 51 Cb -0.12 -2.23 0.51 0.00 2.00 0.00 0.00 34.13 34.29 1wr1 s GLU 51 CO 0.17 0.53 1.76 -0.44 -0.56 0.00 0.00 175.26 176.73 1wr1 h ASP 52 N 4.28 0.52 0.40 -1.70 3.32 -1.98 -1.95 116.42 119.31 1wr1 h ASP 52 Ca -0.48 0.09 0.00 0.00 0.02 0.00 0.00 57.03 56.66 1wr1 h ASP 52 Cb 1.16 0.01 0.00 0.00 0.22 0.00 0.00 39.33 40.72 1wr1 h ASP 52 CO 0.49 0.23 0.00 0.61 -1.72 0.00 0.00 179.24 178.84 1wr1 n GLY 53 N -1.32 -1.13 3.86 2.75 0.00 -1.26 -1.80 105.19 106.29 1wr1 n GLY 53 Ca 0.16 -0.14 -0.29 0.00 0.00 0.00 0.00 46.02 45.75 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 -2.44 1.19 0.46 1.61 1.81 -0.73 -4.90 118.95 115.95 1wr1 s ARG 54 Ca 0.30 -0.01 0.05 0.00 -1.72 0.00 0.00 55.73 54.35 1wr1 s ARG 54 Cb 0.19 -1.87 -0.04 0.00 -0.45 0.00 0.00 34.95 32.77 1wr1 s ARG 54 CO 0.40 -2.11 0.05 0.95 -0.68 0.00 0.00 175.30 173.92 1wr1 s THR 55 N -3.56 1.68 0.10 0.02 -4.23 -1.26 -0.78 115.64 107.61 1wr1 s THR 55 Ca 0.66 -1.93 -0.23 0.00 -1.18 0.00 0.00 61.69 59.02 1wr1 s THR 55 Cb -0.10 -2.61 -0.11 0.00 1.34 0.00 0.00 72.50 71.03 1wr1 s THR 55 CO 0.52 0.00 1.72 -0.07 -0.54 0.00 0.00 174.62 176.25 1wr1 h LEU 56 N 1.49 -0.12 -1.77 4.79 -0.00 -1.51 -2.78 115.31 115.40 1wr1 h LEU 56 Ca -0.43 0.02 0.17 0.00 -0.00 0.00 0.00 57.88 57.64 1wr1 h LEU 56 Cb 1.28 0.06 -0.04 0.00 -0.00 0.00 0.00 40.66 41.95 1wr1 h LEU 56 CO 0.75 -0.06 0.50 0.28 -0.00 0.00 0.00 178.44 179.91 1wr1 h SER 57 N -0.06 0.20 0.14 -0.43 0.02 -1.46 -1.65 113.55 110.32 1wr1 h SER 57 Ca 0.03 0.01 -0.01 0.00 -0.84 0.00 0.00 61.79 60.98 1wr1 h SER 57 Cb 0.10 -0.03 -0.00 0.00 0.14 0.00 0.00 62.40 62.61 1wr1 h SER 57 CO -0.07 0.10 -0.07 -0.78 -1.14 0.00 0.00 176.83 174.88 1wr1 h ASP 58 N 0.21 0.00 -0.35 3.07 1.82 -1.78 -1.36 116.42 118.04 1wr1 h ASP 58 Ca 0.35 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.99 1wr1 h ASP 58 Cb 1.07 0.00 0.00 0.00 0.68 0.00 0.00 39.33 41.08 1wr1 h ASP 58 CO -0.07 0.07 0.00 -1.22 -1.61 0.00 0.00 179.24 176.41 1wr1 n TYR 59 N -3.94 0.77 -2.83 0.28 4.01 -0.92 -4.98 117.16 109.55 1wr1 n TYR 59 Ca -0.03 -0.66 -0.19 0.00 -0.16 0.00 0.00 57.90 56.87 1wr1 n TYR 59 Cb 0.16 -0.16 0.00 0.00 -0.31 0.00 0.00 39.34 39.03 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 0.20 -4.50 -4.69 7.72 5.15 -0.51 -4.94 115.26 113.68 1wr1 n ASN 60 Ca 0.17 -0.10 -0.44 0.00 -0.60 0.00 0.00 54.58 53.61 1wr1 n ASN 60 Cb 0.66 -3.74 -0.03 0.00 -0.53 0.00 0.00 39.78 36.14 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 0.29 -3.23 -1.44 2.08 -0.67 -4.97 119.36 107.58 1wr1 n ILE 61 Ca -0.11 -0.07 -0.19 0.00 0.56 0.00 0.00 62.75 62.94 1wr1 n ILE 61 Cb 0.60 -1.68 0.00 0.00 -0.75 0.00 0.00 39.64 37.82 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 0.56 2.65 0.87 0.38 -1.52 -1.26 -4.56 119.66 116.79 1wr1 s GLN 62 Ca 0.74 -1.41 -0.10 0.00 -1.95 0.00 0.00 55.36 52.63 1wr1 s GLN 62 Cb -0.61 -2.59 0.12 0.00 -0.22 0.00 0.00 33.01 29.71 1wr1 s GLN 62 CO 0.40 -0.32 1.14 -1.59 -0.25 0.00 0.00 175.29 174.67 1wr1 s LYS 63 N -4.30 1.33 -0.93 2.91 0.00 -1.26 -3.44 119.74 114.04 1wr1 s LYS 63 Ca 0.53 1.50 0.00 0.00 0.00 0.00 0.00 55.97 57.99 1wr1 s LYS 63 Cb -0.07 -1.77 0.00 0.00 0.00 0.00 0.00 37.83 35.99 1wr1 s LYS 63 CO 0.31 -2.39 0.00 -0.85 0.00 0.00 0.00 175.35 172.42 1wr1 n GLU 64 N -3.99 -1.50 -1.44 1.78 0.28 0.63 -4.97 120.64 111.43 1wr1 n GLU 64 Ca 0.11 0.52 -0.33 0.00 -0.16 0.00 0.00 57.16 57.31 1wr1 n GLU 64 Cb 0.52 -4.79 0.08 0.00 1.43 0.00 0.00 31.44 28.68 1wr1 n GLU 64 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 177.13 175.43 1wr1 s SER 65 N -1.84 4.47 -0.51 -1.84 1.04 -1.22 -4.78 113.70 109.02 1wr1 s SER 65 Ca 0.00 2.08 0.04 0.00 0.48 0.00 0.00 55.95 58.55 1wr1 s SER 65 Cb 0.00 -2.56 0.14 0.00 0.10 0.00 0.00 66.02 63.70 1wr1 s SER 65 CO 0.00 -2.06 0.28 0.42 0.98 0.00 0.00 173.24 172.85 1wr1 s THR 66 N -2.40 2.25 0.60 2.02 -4.23 -1.26 -0.53 115.64 112.09 1wr1 s THR 66 Ca 0.68 -3.18 0.04 0.00 -1.18 0.00 0.00 61.69 58.05 1wr1 s THR 66 Cb -0.22 -2.55 0.08 0.00 1.34 0.00 0.00 72.50 71.14 1wr1 s THR 66 CO 0.47 -0.85 0.83 -0.76 -0.54 0.00 0.00 174.62 173.77 1wr1 s LEU 67 N -0.21 3.17 0.21 4.79 2.01 -0.21 -4.97 118.68 123.47 1wr1 s LEU 67 Ca 0.18 -0.46 0.11 0.00 0.01 0.00 0.00 54.13 53.97 1wr1 s LEU 67 Cb -0.23 -2.12 -0.04 0.00 0.01 0.00 0.00 46.19 43.80 1wr1 s LEU 67 CO -0.02 -1.42 -0.19 -1.00 1.01 0.00 0.00 176.35 174.74 1wr1 s HIS 68 N -2.81 2.39 0.09 0.29 3.76 -0.99 -0.54 115.29 117.48 1wr1 s HIS 68 Ca 0.62 -0.32 0.08 0.00 -0.15 0.00 0.00 55.06 55.30 1wr1 s HIS 68 Cb -0.07 -1.14 -0.03 0.00 1.11 0.00 0.00 32.58 32.44 1wr1 s HIS 68 CO 0.40 0.56 -0.22 -0.48 -0.85 0.00 0.00 174.74 174.15 1wr1 s LEU 69 N -2.94 2.26 -0.08 0.89 2.34 -0.23 -1.34 118.68 119.59 1wr1 s LEU 69 Ca 0.24 -0.65 0.00 0.00 0.06 0.00 0.00 54.13 53.78 1wr1 s LEU 69 Cb -0.07 -0.96 0.02 0.00 -0.56 0.00 0.00 46.19 44.62 1wr1 s LEU 69 CO 0.13 0.11 -0.06 0.54 -1.06 0.00 0.00 176.35 176.00 1wr1 s VAL 70 N -1.05 0.78 -0.05 1.48 0.11 -0.10 -3.74 120.40 117.83 1wr1 s VAL 70 Ca 0.08 -0.19 -0.20 0.00 -2.93 0.00 0.00 61.98 58.73 1wr1 s VAL 70 Cb -0.10 -0.81 -0.05 0.00 -1.53 0.00 0.00 36.38 33.90 1wr1 s VAL 70 CO 0.04 0.31 0.58 -0.76 -3.33 0.00 0.00 175.10 171.94 1wr1 s LEU 71 N 1.38 4.36 0.50 2.54 2.01 -1.26 -0.81 118.68 127.39 1wr1 s LEU 71 Ca -0.03 1.07 0.34 0.00 0.01 0.00 0.00 54.13 55.51 1wr1 s LEU 71 Cb -0.14 -2.89 1.63 0.00 0.01 0.00 0.00 46.19 44.81 1wr1 s LEU 71 CO -0.03 0.03 2.01 0.08 1.01 0.00 0.00 176.35 179.45 1wr1 h ARG 72 N 6.17 0.00 -0.54 1.70 0.11 -1.28 -3.21 114.38 117.33 1wr1 h ARG 72 Ca -0.43 0.00 -0.08 0.00 0.10 0.00 0.00 59.98 59.57 1wr1 h ARG 72 Cb 1.19 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 32.25 1wr1 h ARG 72 CO 0.72 0.00 0.02 -0.07 0.10 0.00 0.00 179.97 180.74 1wr1 h LEU 73 N 0.00 0.92 0.00 0.08 -0.00 -1.95 -3.44 115.31 110.92 1wr1 h LEU 73 Ca 0.00 -0.30 0.00 0.00 -0.00 0.00 0.00 57.88 57.58 1wr1 h LEU 73 Cb 0.23 -0.25 0.00 0.00 -0.00 0.00 0.00 40.66 40.64 1wr1 h LEU 73 CO 0.00 0.99 0.00 -1.14 -0.00 0.00 0.00 178.44 178.29 1wr1 n ARG 74 N -4.29 0.00 -0.91 1.13 3.00 -1.24 -5.07 116.66 109.28 1wr1 n ARG 74 Ca 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.87 1wr1 n ARG 74 Cb 0.32 -0.16 0.00 0.00 0.00 0.00 0.00 32.46 32.62 1wr1 n ARG 74 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 1wr1 n GLY 75 N 2.21 0.89 0.00 5.14 0.00 -1.21 -5.11 105.19 107.11 1wr1 n GLY 75 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1wr1 n GLY 75 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93