#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 1.14 0.19 3.17 -2.07 -1.26 -2.33 119.66 118.49 1wr1 s GLN 2 Ca 0.00 -1.54 -0.05 0.00 -1.82 0.00 0.00 55.36 51.95 1wr1 s GLN 2 Cb 0.00 -0.45 -0.03 0.00 -1.09 0.00 0.00 33.01 31.45 1wr1 s GLN 2 CO 0.00 -0.06 0.22 0.96 -1.32 0.00 0.00 175.29 175.09 1wr1 s ILE 3 N -3.50 0.03 0.08 3.63 -5.25 -0.50 -0.26 121.20 115.43 1wr1 s ILE 3 Ca 0.22 -1.73 0.06 0.00 -0.99 0.00 0.00 60.65 58.22 1wr1 s ILE 3 Cb 0.05 -2.22 -0.03 0.00 2.95 0.00 0.00 42.46 43.21 1wr1 s ILE 3 CO 0.04 -0.14 -0.17 -0.36 -1.79 0.00 0.00 174.94 172.51 1wr1 s PHE 4 N -4.07 1.47 -0.03 1.37 0.40 0.54 -0.60 117.98 117.06 1wr1 s PHE 4 Ca 0.28 -0.43 -0.00 0.00 -0.60 0.00 0.00 56.93 56.18 1wr1 s PHE 4 Cb 0.05 -0.82 0.03 0.00 0.51 0.00 0.00 43.02 42.78 1wr1 s PHE 4 CO 0.07 0.12 0.01 0.08 0.70 0.00 0.00 175.22 176.20 1wr1 s VAL 5 N -1.18 0.11 -0.20 -0.44 1.01 -0.26 -1.13 120.40 118.31 1wr1 s VAL 5 Ca 0.02 0.15 -0.04 0.00 0.00 0.00 0.00 61.98 62.11 1wr1 s VAL 5 Cb -0.10 -0.24 -0.02 0.00 0.00 0.00 0.00 36.38 36.02 1wr1 s VAL 5 CO 0.03 0.15 -0.02 -0.75 0.00 0.00 0.00 175.10 174.50 1wr1 s LYS 6 N 1.23 3.54 0.88 2.72 2.36 0.21 -0.28 119.74 130.40 1wr1 s LYS 6 Ca -0.07 -0.56 -0.11 0.00 -2.55 0.00 0.00 55.97 52.68 1wr1 s LYS 6 Cb -0.13 -3.02 0.12 0.00 -1.05 0.00 0.00 37.83 33.75 1wr1 s LYS 6 CO -0.02 -0.01 1.10 0.95 1.55 0.00 0.00 175.35 178.91 1wr1 s THR 7 N 1.04 2.71 0.30 3.43 -4.23 -0.58 -1.05 115.64 117.26 1wr1 s THR 7 Ca 0.01 0.23 0.18 0.00 -1.18 0.00 0.00 61.69 60.93 1wr1 s THR 7 Cb -0.14 -2.60 0.14 0.00 1.34 0.00 0.00 72.50 71.24 1wr1 s THR 7 CO 0.01 -0.30 1.83 -0.07 -0.54 0.00 0.00 174.62 175.55 1wr1 h LEU 8 N -1.56 0.00 -0.59 4.79 3.38 -1.92 -3.15 115.31 116.25 1wr1 h LEU 8 Ca -0.47 0.00 -0.11 0.00 0.09 0.00 0.00 57.88 57.38 1wr1 h LEU 8 Cb 1.27 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 42.00 1wr1 h LEU 8 CO 0.51 0.33 -0.10 0.74 0.09 0.00 0.00 178.44 180.01 1wr1 h THR 9 N 0.00 1.27 0.00 0.22 2.02 -1.96 -3.48 112.91 110.98 1wr1 h THR 9 Ca -0.00 -1.25 0.00 0.00 0.77 0.00 0.00 66.41 65.92 1wr1 h THR 9 Cb 0.70 0.96 0.00 0.00 -1.74 0.00 0.00 68.15 68.07 1wr1 h THR 9 CO 0.04 0.44 0.00 0.61 0.37 0.00 0.00 175.52 176.99 1wr1 n GLY 10 N -0.30 1.46 3.61 2.16 0.00 -1.19 -5.13 105.19 105.79 1wr1 n GLY 10 Ca 0.02 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.65 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 4.01 -0.40 1.61 2.47 -1.26 -4.93 119.74 121.25 1wr1 s LYS 11 Ca 0.00 -0.01 -0.21 0.00 -1.56 0.00 0.00 55.97 54.19 1wr1 s LYS 11 Cb 0.00 -3.65 0.01 0.00 -1.46 0.00 0.00 37.83 32.73 1wr1 s LYS 11 CO 0.00 -0.25 0.69 0.99 0.16 0.00 0.00 175.35 176.93 1wr1 s THR 12 N 1.99 4.80 0.50 3.43 2.01 -1.26 -1.53 115.64 125.58 1wr1 s THR 12 Ca 0.14 0.47 -0.10 0.00 0.31 0.00 0.00 61.69 62.51 1wr1 s THR 12 Cb -0.16 -4.18 -0.05 0.00 0.01 0.00 0.00 72.50 68.13 1wr1 s THR 12 CO 0.10 -0.48 0.87 -0.63 -0.69 0.00 0.00 174.62 173.78 1wr1 s ILE 13 N 2.91 4.78 -0.03 1.82 -1.09 0.61 -4.92 121.20 125.28 1wr1 s ILE 13 Ca 0.26 0.62 0.02 0.00 -2.23 0.00 0.00 60.65 59.32 1wr1 s ILE 13 Cb -0.14 -3.81 0.01 0.00 -1.58 0.00 0.00 42.46 36.94 1wr1 s ILE 13 CO 0.18 -0.81 -0.09 -0.89 -1.23 0.00 0.00 174.94 172.10 1wr1 s THR 14 N -2.73 0.78 0.13 2.92 2.01 -1.26 -1.10 115.64 116.39 1wr1 s THR 14 Ca 0.52 -0.34 0.05 0.00 0.31 0.00 0.00 61.69 62.23 1wr1 s THR 14 Cb -0.10 -0.71 -0.04 0.00 0.01 0.00 0.00 72.50 71.66 1wr1 s THR 14 CO 0.41 0.25 -0.12 -0.76 -0.69 0.00 0.00 174.62 173.72 1wr1 s LEU 15 N 0.34 2.46 -0.42 4.42 1.43 0.24 -4.99 118.68 122.16 1wr1 s LEU 15 Ca -0.06 -0.90 -0.01 0.00 -1.03 0.00 0.00 54.13 52.14 1wr1 s LEU 15 Cb -0.10 -0.42 0.11 0.00 0.03 0.00 0.00 46.19 45.81 1wr1 s LEU 15 CO 0.01 -0.24 0.19 -0.70 0.23 0.00 0.00 176.35 175.84 1wr1 s GLU 16 N -3.14 1.92 0.39 1.70 2.12 -1.26 -1.41 118.70 119.02 1wr1 s GLU 16 Ca 0.12 -1.93 0.04 0.00 0.36 0.00 0.00 54.97 53.55 1wr1 s GLU 16 Cb -0.01 -3.49 -0.03 0.00 0.26 0.00 0.00 34.13 30.86 1wr1 s GLU 16 CO 0.02 -1.05 0.13 0.14 -0.54 0.00 0.00 175.26 173.96 1wr1 s VAL 17 N 0.91 0.61 0.29 3.70 -7.23 -0.99 -4.95 120.40 112.74 1wr1 s VAL 17 Ca 0.10 -2.00 0.11 0.00 -1.81 0.00 0.00 61.98 58.38 1wr1 s VAL 17 Cb -0.22 -2.40 -0.05 0.00 0.56 0.00 0.00 36.38 34.28 1wr1 s VAL 17 CO -0.05 0.00 -0.13 -1.61 -0.31 0.00 0.00 175.10 173.00 1wr1 s GLU 18 N -3.72 1.85 0.67 4.82 0.41 -1.26 -0.77 118.70 120.69 1wr1 s GLU 18 Ca 0.26 -1.73 0.33 0.00 -0.41 0.00 0.00 54.97 53.42 1wr1 s GLU 18 Cb 0.03 -1.85 1.78 0.00 -1.78 0.00 0.00 34.13 32.31 1wr1 s GLU 18 CO 0.15 0.29 2.00 0.77 -0.49 0.00 0.00 175.26 177.98 1wr1 h SER 19 N 2.12 0.00 0.14 -0.19 0.02 -1.97 -1.00 113.55 112.68 1wr1 h SER 19 Ca -0.41 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.54 1wr1 h SER 19 Cb 1.26 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.80 1wr1 h SER 19 CO 0.62 0.00 -0.62 -1.20 -1.14 0.00 0.00 176.83 174.49 1wr1 n SER 20 N -2.93 1.17 -4.77 3.07 7.64 -1.26 -1.09 113.62 115.45 1wr1 n SER 20 Ca -0.02 -0.96 -0.39 0.00 1.01 0.00 0.00 58.87 58.51 1wr1 n SER 20 Cb 0.33 0.55 -0.01 0.00 -1.01 0.00 0.00 64.21 64.07 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 -2.77 6.34 0.64 6.43 1.01 -0.38 -4.84 116.67 123.09 1wr1 s ASP 21 Ca 0.14 2.62 -0.11 0.00 0.71 0.00 0.00 52.55 55.92 1wr1 s ASP 21 Cb 0.17 -2.64 -0.02 0.00 1.01 0.00 0.00 42.92 41.44 1wr1 s ASP 21 CO 0.69 -0.83 1.04 0.42 0.21 0.00 0.00 175.17 176.70 1wr1 s THR 22 N -1.27 4.37 0.23 -1.27 -4.23 -1.26 -2.18 115.64 110.03 1wr1 s THR 22 Ca 0.57 0.73 -0.06 0.00 -1.18 0.00 0.00 61.69 61.74 1wr1 s THR 22 Cb -0.37 -3.76 0.20 0.00 1.34 0.00 0.00 72.50 69.91 1wr1 s THR 22 CO 0.48 -0.98 1.85 0.40 -0.54 0.00 0.00 174.62 175.82 1wr1 h ILE 23 N -0.38 1.05 -0.75 2.99 1.08 -1.11 -0.49 117.51 119.89 1wr1 h ILE 23 Ca -0.44 -0.32 0.10 0.00 -0.39 0.00 0.00 64.86 63.81 1wr1 h ILE 23 Cb 1.21 0.03 -0.08 0.00 -3.07 0.00 0.00 36.82 34.91 1wr1 h ILE 23 CO 0.62 0.17 0.38 -0.78 -0.69 0.00 0.00 178.15 177.86 1wr1 h ASP 24 N 0.93 0.50 -0.19 1.72 3.58 -1.74 -1.68 116.42 119.54 1wr1 h ASP 24 Ca 0.35 0.06 -0.03 0.00 0.42 0.00 0.00 57.03 57.84 1wr1 h ASP 24 Cb 0.14 -0.02 -0.01 0.00 1.72 0.00 0.00 39.33 41.17 1wr1 h ASP 24 CO -0.16 0.27 0.02 0.78 -2.88 0.00 0.00 179.24 177.27 1wr1 h ASN 25 N 0.63 0.31 0.08 2.28 2.35 -1.63 -2.59 115.58 117.01 1wr1 h ASN 25 Ca 0.38 -0.27 0.02 0.00 -0.55 0.00 0.00 56.30 55.87 1wr1 h ASN 25 Cb 0.42 -0.08 -0.03 0.00 0.05 0.00 0.00 38.32 38.67 1wr1 h ASN 25 CO -0.28 0.51 -0.24 0.58 -1.65 0.00 0.00 177.43 176.35 1wr1 h VAL 26 N 0.11 0.46 -0.69 2.81 2.07 -0.76 -2.22 116.25 118.03 1wr1 h VAL 26 Ca 0.06 0.00 0.15 0.00 0.82 0.00 0.00 66.70 67.72 1wr1 h VAL 26 Cb 0.34 0.46 -0.10 0.00 -1.52 0.00 0.00 31.29 30.46 1wr1 h VAL 26 CO 0.01 0.00 0.14 0.11 0.02 0.00 0.00 177.57 177.85 1wr1 h LYS 27 N -0.42 0.24 0.00 1.57 1.57 -1.35 -0.18 116.57 118.01 1wr1 h LYS 27 Ca 0.04 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.81 1wr1 h LYS 27 Cb 0.46 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 32.72 1wr1 h LYS 27 CO -0.16 0.16 0.00 0.43 -0.57 0.00 0.00 179.45 179.31 1wr1 n SER 28 N -5.17 0.51 -0.01 0.86 7.64 -0.88 -2.40 113.62 114.17 1wr1 n SER 28 Ca 0.12 0.68 -0.10 0.00 1.01 0.00 0.00 58.87 60.58 1wr1 n SER 28 Cb 0.41 -0.77 -0.14 0.00 -1.01 0.00 0.00 64.21 62.70 1wr1 n SER 28 CO 0.00 0.00 0.00 0.11 -3.01 0.00 0.00 175.04 172.14 1wr1 h LYS 29 N 0.00 0.04 -0.63 1.43 1.79 -0.49 -3.31 116.57 115.39 1wr1 h LYS 29 Ca 0.00 -0.07 0.10 0.00 -2.18 0.00 0.00 60.65 58.50 1wr1 h LYS 29 Cb 0.15 0.03 -0.04 0.00 -1.58 0.00 0.00 32.23 30.79 1wr1 h LYS 29 CO 0.00 0.62 0.42 0.82 -1.08 0.00 0.00 179.45 180.24 1wr1 h ILE 30 N 0.01 0.90 0.00 1.86 5.03 -1.43 -1.43 117.51 122.44 1wr1 h ILE 30 Ca -0.29 -0.16 0.00 0.00 -0.12 0.00 0.00 64.86 64.30 1wr1 h ILE 30 Cb 2.01 0.41 0.00 0.00 -3.03 0.00 0.00 36.82 36.20 1wr1 h ILE 30 CO 0.09 0.08 0.00 -0.61 -0.68 0.00 0.00 178.15 177.03 1wr1 h GLN 31 N 0.45 0.00 0.00 2.37 4.15 -1.65 -0.02 115.11 120.41 1wr1 h GLN 31 Ca 0.29 0.00 -0.05 0.00 0.77 0.00 0.00 58.65 59.66 1wr1 h GLN 31 Cb 0.54 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.23 1wr1 h GLN 31 CO -0.09 0.00 -0.52 0.22 -1.93 0.00 0.00 178.83 176.52 1wr1 h ASP 32 N 0.00 0.00 0.00 -0.69 3.58 -1.44 -3.17 116.42 114.70 1wr1 h ASP 32 Ca 0.00 0.00 -0.35 0.00 0.42 0.00 0.00 57.03 57.10 1wr1 h ASP 32 Cb 0.08 0.00 -0.06 0.00 1.72 0.00 0.00 39.33 41.07 1wr1 h ASP 32 CO 0.00 0.21 -2.33 0.29 -2.88 0.00 0.00 179.24 174.53 1wr1 n LYS 33 N -3.02 0.58 0.00 0.28 4.76 -0.12 -4.82 118.16 115.81 1wr1 n LYS 33 Ca 0.01 0.14 0.00 0.00 -2.87 0.00 0.00 58.31 55.59 1wr1 n LYS 33 Cb 0.63 -1.46 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 -3.25 2.97 -0.03 1.97 -0.58 -0.59 -5.06 120.64 116.06 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 0.93 -0.69 0.00 0.00 -0.57 0.00 0.00 31.44 31.11 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 1.13 0.88 3.64 0.62 0.00 -1.17 -5.00 105.19 105.30 1wr1 n GLY 35 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.59 1wr1 n GLY 35 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1wr1 n ILE 36 N -2.02 0.65 -1.93 -0.61 2.08 -1.26 -4.80 119.36 111.47 1wr1 n ILE 36 Ca 0.00 -0.23 -0.42 0.00 0.56 0.00 0.00 62.75 62.66 1wr1 n ILE 36 Cb 0.00 -2.37 -0.03 0.00 -0.75 0.00 0.00 39.64 36.50 1wr1 n ILE 36 CO 0.00 0.00 0.00 -2.16 0.56 0.00 0.00 176.55 174.95 1wr1 s PRO 37 N 4.99 4.18 0.45 0.38 0.04 -1.26 -3.95 135.00 139.82 1wr1 s PRO 37 Ca 0.93 2.30 0.30 0.00 0.04 0.00 0.00 61.00 64.57 1wr1 s PRO 37 Cb -0.42 -3.91 1.58 0.00 0.04 0.00 0.00 34.50 31.79 1wr1 s PRO 37 CO 0.41 -0.83 1.93 -1.00 0.04 0.00 0.00 177.00 177.54 1wr1 h PRO 38 N 9.39 0.00 0.00 0.56 0.13 -1.91 -0.97 132.00 139.20 1wr1 h PRO 38 Ca -0.42 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.71 1wr1 h PRO 38 Cb 1.20 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.33 1wr1 h PRO 38 CO 0.94 0.00 -0.31 0.38 -0.23 0.00 0.00 178.00 178.79 1wr1 h ASP 39 N 0.00 0.00 0.07 1.44 2.03 -1.97 -3.32 116.42 114.68 1wr1 h ASP 39 Ca 0.00 -0.05 0.00 0.00 -0.73 0.00 0.00 57.03 56.25 1wr1 h ASP 39 Cb 0.08 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.58 1wr1 h ASP 39 CO 0.00 0.02 -0.66 0.00 -1.03 0.00 0.00 179.24 177.57 1wr1 n GLN 40 N -2.56 0.56 -4.19 4.15 6.02 -0.38 -4.97 117.38 116.01 1wr1 n GLN 40 Ca 0.04 -0.44 -0.28 0.00 -0.01 0.00 0.00 57.00 56.31 1wr1 n GLN 40 Cb 0.48 -1.49 -0.08 0.00 1.02 0.00 0.00 30.24 30.17 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 -2.74 2.39 0.21 -1.09 -2.07 -1.17 -0.56 119.66 114.63 1wr1 s GLN 41 Ca 0.14 -1.03 0.09 0.00 -1.82 0.00 0.00 55.36 52.75 1wr1 s GLN 41 Cb 0.17 -2.39 -0.05 0.00 -1.09 0.00 0.00 33.01 29.66 1wr1 s GLN 41 CO 0.70 0.48 -0.18 1.03 -1.32 0.00 0.00 175.29 176.01 1wr1 s ARG 42 N -2.66 1.43 0.05 9.60 0.52 0.21 -4.95 118.95 123.14 1wr1 s ARG 42 Ca 0.26 -1.59 0.08 0.00 -0.52 0.00 0.00 55.73 53.96 1wr1 s ARG 42 Cb -0.10 -1.41 -0.03 0.00 0.52 0.00 0.00 34.95 33.93 1wr1 s ARG 42 CO 0.18 0.26 -0.23 -0.51 0.02 0.00 0.00 175.30 175.02 1wr1 s LEU 43 N -3.15 2.18 -0.11 2.53 1.43 -1.26 -0.61 118.68 119.69 1wr1 s LEU 43 Ca 0.23 -0.56 -0.00 0.00 -1.03 0.00 0.00 54.13 52.76 1wr1 s LEU 43 Cb -0.04 -1.07 0.02 0.00 0.03 0.00 0.00 46.19 45.14 1wr1 s LEU 43 CO 0.09 0.18 -0.08 -0.63 0.23 0.00 0.00 176.35 176.14 1wr1 s ILE 44 N -0.83 1.06 0.01 -0.59 -1.09 -0.51 -1.04 121.20 118.21 1wr1 s ILE 44 Ca 0.09 -0.32 -0.03 0.00 -2.23 0.00 0.00 60.65 58.16 1wr1 s ILE 44 Cb -0.09 -1.07 -0.01 0.00 -1.58 0.00 0.00 42.46 39.71 1wr1 s ILE 44 CO 0.02 0.37 0.04 0.12 -1.23 0.00 0.00 174.94 174.26 1wr1 s PHE 45 N 1.60 0.13 -0.71 3.97 5.36 -0.89 -2.64 117.98 124.79 1wr1 s PHE 45 Ca 0.03 -0.27 0.00 0.00 -0.96 0.00 0.00 56.93 55.74 1wr1 s PHE 45 Cb -0.13 -0.10 0.00 0.00 -0.34 0.00 0.00 43.02 42.45 1wr1 s PHE 45 CO -0.07 -0.19 0.00 0.00 -1.46 0.00 0.00 175.22 173.50 1wr1 n ALA 46 N 1.85 -0.85 -0.88 11.12 0.00 -1.26 -0.94 120.51 129.55 1wr1 n ALA 46 Ca -0.21 0.07 0.00 0.00 0.00 0.00 0.00 53.44 53.30 1wr1 n ALA 46 Cb 0.56 -1.17 0.00 0.00 0.00 0.00 0.00 19.45 18.84 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 -0.70 0.71 3.85 0.00 0.00 -1.26 -5.03 105.19 102.76 1wr1 n GLY 47 Ca -0.10 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.55 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 -0.28 3.62 -0.21 1.61 2.47 -0.12 -5.08 119.74 121.76 1wr1 s LYS 48 Ca 0.00 -0.10 -0.29 0.00 -1.56 0.00 0.00 55.97 54.02 1wr1 s LYS 48 Cb 0.00 -3.24 -0.02 0.00 -1.46 0.00 0.00 37.83 33.11 1wr1 s LYS 48 CO 0.00 0.68 1.45 -1.14 0.16 0.00 0.00 175.35 176.50 1wr1 s GLN 49 N -0.76 3.99 -0.05 4.03 -0.44 -1.26 -2.10 119.66 123.07 1wr1 s GLN 49 Ca 0.15 1.62 -0.30 0.00 -2.50 0.00 0.00 55.36 54.33 1wr1 s GLN 49 Cb -0.12 -3.92 -0.03 0.00 -1.64 0.00 0.00 33.01 27.30 1wr1 s GLN 49 CO 0.04 -1.05 1.08 -0.51 0.50 0.00 0.00 175.29 175.35 1wr1 s LEU 50 N 4.41 4.30 0.26 3.68 1.43 -0.21 -5.02 118.68 127.53 1wr1 s LEU 50 Ca 0.64 1.70 -0.29 0.00 -1.03 0.00 0.00 54.13 55.14 1wr1 s LEU 50 Cb -0.23 -3.56 -0.09 0.00 0.03 0.00 0.00 46.19 42.33 1wr1 s LEU 50 CO 0.24 -0.44 0.98 -0.70 0.23 0.00 0.00 176.35 176.66 1wr1 s GLU 51 N 1.72 4.77 0.31 1.70 2.12 -1.26 -4.60 118.70 123.45 1wr1 s GLU 51 Ca 0.52 1.55 0.01 0.00 0.36 0.00 0.00 54.97 57.42 1wr1 s GLU 51 Cb -0.22 -3.20 0.56 0.00 0.26 0.00 0.00 34.13 31.53 1wr1 s GLU 51 CO 0.23 0.41 1.92 -0.44 -0.54 0.00 0.00 175.26 176.84 1wr1 h ASP 52 N 3.95 0.87 0.26 -1.70 3.32 -1.95 -2.11 116.42 119.05 1wr1 h ASP 52 Ca -0.46 0.01 0.00 0.00 0.02 0.00 0.00 57.03 56.60 1wr1 h ASP 52 Cb 1.20 -0.18 0.00 0.00 0.22 0.00 0.00 39.33 40.57 1wr1 h ASP 52 CO 0.67 0.56 -0.02 0.61 -1.72 0.00 0.00 179.24 179.34 1wr1 n GLY 53 N -1.40 -1.01 3.87 2.75 0.00 -1.26 -2.35 105.19 105.78 1wr1 n GLY 53 Ca 0.13 -0.21 -0.30 0.00 0.00 0.00 0.00 46.02 45.64 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 -2.28 2.49 0.41 1.61 1.81 -0.79 -4.89 118.95 117.30 1wr1 s ARG 54 Ca 0.37 0.43 0.08 0.00 -1.72 0.00 0.00 55.73 54.88 1wr1 s ARG 54 Cb 0.21 -1.98 -0.02 0.00 -0.45 0.00 0.00 34.95 32.71 1wr1 s ARG 54 CO 0.42 -1.29 0.38 0.95 -0.68 0.00 0.00 175.30 175.08 1wr1 s THR 55 N -3.36 2.73 0.19 0.02 -4.23 -1.26 -1.00 115.64 108.73 1wr1 s THR 55 Ca 0.60 -1.33 -0.12 0.00 -1.18 0.00 0.00 61.69 59.66 1wr1 s THR 55 Cb -0.12 -3.01 0.11 0.00 1.34 0.00 0.00 72.50 70.82 1wr1 s THR 55 CO 0.52 -0.01 1.84 -0.07 -0.54 0.00 0.00 174.62 176.36 1wr1 h LEU 56 N 1.03 0.66 -1.63 4.79 3.38 -1.42 -2.67 115.31 119.45 1wr1 h LEU 56 Ca -0.42 -0.01 0.10 0.00 0.09 0.00 0.00 57.88 57.65 1wr1 h LEU 56 Cb 1.27 -0.15 -0.04 0.00 0.09 0.00 0.00 40.66 41.83 1wr1 h LEU 56 CO 0.57 0.47 0.41 -1.28 0.09 0.00 0.00 178.44 178.70 1wr1 h SER 57 N 0.79 0.37 0.07 -0.43 0.87 -1.36 -1.78 113.55 112.08 1wr1 h SER 57 Ca 0.24 0.01 -0.01 0.00 -1.23 0.00 0.00 61.79 60.81 1wr1 h SER 57 Cb -0.02 -0.07 -0.00 0.00 -0.44 0.00 0.00 62.40 61.87 1wr1 h SER 57 CO -0.08 0.22 -0.04 -0.78 -0.53 0.00 0.00 176.83 175.62 1wr1 h ASP 58 N 0.41 0.00 -0.45 6.23 3.58 -1.75 -1.10 116.42 123.34 1wr1 h ASP 58 Ca 0.28 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.73 1wr1 h ASP 58 Cb 0.57 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.62 1wr1 h ASP 58 CO -0.08 0.04 0.00 -1.22 -2.88 0.00 0.00 179.24 175.10 1wr1 n TYR 59 N -4.04 0.84 -2.01 0.28 4.01 -0.89 -4.98 117.16 110.38 1wr1 n TYR 59 Ca -0.03 -0.59 -0.18 0.00 -0.16 0.00 0.00 57.90 56.94 1wr1 n TYR 59 Cb 0.12 -0.12 -0.04 0.00 -0.31 0.00 0.00 39.34 38.99 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 0.61 -5.14 -4.65 7.72 4.13 -0.42 -4.94 115.26 112.57 1wr1 n ASN 60 Ca 0.18 0.23 -0.48 0.00 1.68 0.00 0.00 54.58 56.19 1wr1 n ASN 60 Cb 0.64 -4.42 -0.05 0.00 -1.54 0.00 0.00 39.78 34.41 1wr1 n ASN 60 CO 0.00 0.00 0.00 -0.38 0.28 0.00 0.00 177.26 177.16 1wr1 n ILE 61 N -3.10 0.09 -3.31 2.41 2.08 -0.72 -4.97 119.36 111.83 1wr1 n ILE 61 Ca -0.20 -0.02 -0.20 0.00 0.56 0.00 0.00 62.75 62.89 1wr1 n ILE 61 Cb 0.64 -1.40 0.01 0.00 -0.75 0.00 0.00 39.64 38.14 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 1.32 2.50 0.65 0.38 -1.52 -1.26 -4.60 119.66 117.12 1wr1 s GLN 62 Ca 0.83 -1.57 -0.18 0.00 -1.95 0.00 0.00 55.36 52.49 1wr1 s GLN 62 Cb -0.76 -2.52 -0.01 0.00 -0.22 0.00 0.00 33.01 29.50 1wr1 s GLN 62 CO 0.43 -0.49 1.29 0.36 -0.25 0.00 0.00 175.29 176.63 1wr1 n LYS 63 N -1.87 1.12 -1.61 2.91 0.00 -1.26 -2.96 118.16 114.49 1wr1 n LYS 63 Ca 0.08 0.44 -0.17 0.00 -0.00 0.00 0.00 58.31 58.66 1wr1 n LYS 63 Cb 0.61 -2.53 -0.06 0.00 -0.00 0.00 0.00 35.03 33.05 1wr1 n LYS 63 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.40 177.79 1wr1 n GLU 64 N -1.88 -1.45 -1.80 -1.58 1.02 0.64 -4.97 120.64 110.62 1wr1 n GLU 64 Ca 0.16 0.95 -0.38 0.00 -0.02 0.00 0.00 57.16 57.87 1wr1 n GLU 64 Cb 0.48 -5.30 0.04 0.00 -0.02 0.00 0.00 31.44 26.64 1wr1 n GLU 64 CO 0.00 0.00 0.00 -1.12 1.18 0.00 0.00 177.13 177.19 1wr1 s SER 65 N -2.35 5.20 -0.61 1.62 0.01 -1.15 -4.71 113.70 111.71 1wr1 s SER 65 Ca 0.00 2.73 0.02 0.00 1.31 0.00 0.00 55.95 60.00 1wr1 s SER 65 Cb 0.00 -2.63 0.15 0.00 0.21 0.00 0.00 66.02 63.75 1wr1 s SER 65 CO 0.00 -1.61 0.40 0.42 0.41 0.00 0.00 173.24 172.85 1wr1 s THR 66 N -1.33 3.13 0.56 1.44 -4.23 -1.26 -0.34 115.64 113.61 1wr1 s THR 66 Ca 0.73 -3.42 0.03 0.00 -1.18 0.00 0.00 61.69 57.85 1wr1 s THR 66 Cb -0.39 -3.08 0.05 0.00 1.34 0.00 0.00 72.50 70.42 1wr1 s THR 66 CO 0.46 -0.88 0.78 -0.76 -0.54 0.00 0.00 174.62 173.68 1wr1 s LEU 67 N -0.51 3.27 0.19 4.79 2.01 -0.29 -4.97 118.68 123.17 1wr1 s LEU 67 Ca 0.19 -0.28 0.10 0.00 0.01 0.00 0.00 54.13 54.15 1wr1 s LEU 67 Cb -0.19 -2.48 -0.04 0.00 0.01 0.00 0.00 46.19 43.48 1wr1 s LEU 67 CO -0.05 -1.23 -0.13 -1.00 1.01 0.00 0.00 176.35 174.95 1wr1 s HIS 68 N -2.74 2.54 0.09 0.29 3.76 -1.08 -0.62 115.29 117.53 1wr1 s HIS 68 Ca 0.59 -0.26 0.10 0.00 -0.15 0.00 0.00 55.06 55.34 1wr1 s HIS 68 Cb -0.09 -1.23 -0.04 0.00 1.11 0.00 0.00 32.58 32.33 1wr1 s HIS 68 CO 0.39 0.52 -0.24 -0.48 -0.85 0.00 0.00 174.74 174.07 1wr1 s LEU 69 N -2.85 2.38 -0.29 0.89 2.34 -0.22 -1.42 118.68 119.52 1wr1 s LEU 69 Ca 0.24 -0.63 -0.01 0.00 0.06 0.00 0.00 54.13 53.79 1wr1 s LEU 69 Cb -0.08 -1.33 0.09 0.00 -0.56 0.00 0.00 46.19 44.30 1wr1 s LEU 69 CO 0.14 0.21 0.08 -0.69 -1.06 0.00 0.00 176.35 175.03 1wr1 s VAL 70 N -0.99 0.81 -0.01 1.48 1.01 0.22 -4.20 120.40 118.74 1wr1 s VAL 70 Ca 0.14 -1.22 -0.30 0.00 0.00 0.00 0.00 61.98 60.60 1wr1 s VAL 70 Cb -0.10 -1.54 -0.06 0.00 0.00 0.00 0.00 36.38 34.68 1wr1 s VAL 70 CO 0.05 -0.57 1.47 -0.76 0.00 0.00 0.00 175.10 175.29 1wr1 s LEU 71 N 1.66 4.32 0.26 3.92 2.01 -1.26 -0.62 118.68 128.98 1wr1 s LEU 71 Ca 0.07 2.16 -0.04 0.00 0.01 0.00 0.00 54.13 56.33 1wr1 s LEU 71 Cb -0.17 -3.56 0.34 0.00 0.01 0.00 0.00 46.19 42.81 1wr1 s LEU 71 CO -0.22 -0.78 1.93 0.08 1.01 0.00 0.00 176.35 178.37 1wr1 h ARG 72 N 8.16 1.23 -0.10 1.70 0.11 -1.20 -0.99 114.38 123.30 1wr1 h ARG 72 Ca -0.38 -0.07 0.00 0.00 0.10 0.00 0.00 59.98 59.63 1wr1 h ARG 72 Cb 1.18 -0.28 0.00 0.00 1.11 0.00 0.00 29.97 31.98 1wr1 h ARG 72 CO 0.92 0.82 0.00 1.47 0.10 0.00 0.00 179.97 183.27 1wr1 n LEU 73 N -4.42 0.80 0.00 0.08 -0.00 -1.26 -4.94 117.00 107.25 1wr1 n LEU 73 Ca 0.12 -0.35 0.00 0.00 -0.00 0.00 0.00 56.01 55.78 1wr1 n LEU 73 Cb 0.06 -0.06 0.00 0.00 -0.00 0.00 0.00 43.42 43.42 1wr1 n LEU 73 CO 0.36 0.17 0.00 0.54 -0.00 0.00 0.00 177.39 178.46 1wr1 n ARG 74 N -0.21 -1.06 -1.01 1.47 3.00 -0.38 -1.89 116.66 116.58 1wr1 n ARG 74 Ca 0.13 0.23 -0.00 0.00 -0.01 0.00 0.00 57.85 58.19 1wr1 n ARG 74 Cb 0.18 -4.31 -0.00 0.00 0.00 0.00 0.00 32.46 28.32 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 -0.27 0.47 3.05 -0.13 0.00 -1.26 -4.96 105.19 102.08 1wr1 n GLY 75 Ca 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 46.02 45.88 1wr1 n GLY 75 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93